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 1h61_1_A DATA FIRST_RESID 1 DATA SEQUENCE SAEKLFTPLK VGAVTAPNRV FMAPLTRLRS IEPGDIPTPL MGEYYRQRAS DATA SEQUENCE AGLIISEATQ ISAQAKGYAG APGLHSPEQI AAWKKITAGV HAEDGRIAVQ DATA SEQUENCE LWHTGRISHS SIQPGGQAPV SASALNANTR TSLRDENGNA IRVDTTTPRA DATA SEQUENCE LELDEIPGIV NDFRQAVANA REAGFDLVEL HSAHGYLLHQ FLSPSSNQRT DATA SEQUENCE DQYGGSVENR ARLVLEVVDA VCNEWSADRI GIRVSPIGTF QNVDNGPNEE DATA SEQUENCE ADALYLIEEL AKRGIAYLHM SETDLAGGKP YSEAFRQKVR ERFHGVIIGA DATA SEQUENCE GAYTAEKAED LIGKGLIDAV AFGRDYIANP DLVARLQKKA ELNPQRPESF DATA SEQUENCE YGGGAEGYTD YPSL 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.776 174.600 0.293 0.000 1.055 1 S CA 0.000 58.181 58.200 -0.031 0.000 1.107 1 S CB 0.000 63.166 63.200 -0.057 0.000 0.593 2 A N 2.215 125.267 122.820 0.386 0.000 4.178 2 A HA -0.253 4.063 4.320 -0.007 0.000 0.529 2 A C 1.521 179.209 177.584 0.173 0.000 1.387 2 A CA 2.834 55.037 52.037 0.276 0.000 1.686 2 A CB -1.553 17.599 19.000 0.253 0.000 1.284 2 A HN 1.262 nan 8.150 nan 0.000 0.597 3 E N -3.220 117.050 120.200 0.117 0.000 3.575 3 E HA 0.238 4.584 4.350 -0.007 0.000 0.263 3 E C 1.488 178.109 176.600 0.035 0.000 1.230 3 E CA 0.863 57.304 56.400 0.068 0.000 1.875 3 E CB -0.058 29.660 29.700 0.031 0.000 1.961 3 E HN 0.539 nan 8.360 nan 0.000 0.904 4 K N 0.250 120.624 120.400 -0.044 0.000 2.412 4 K HA 0.368 4.684 4.320 -0.007 0.000 0.202 4 K C 1.719 178.210 176.600 -0.182 0.000 1.102 4 K CA -0.001 56.243 56.287 -0.072 0.000 1.027 4 K CB 0.736 33.197 32.500 -0.065 0.000 0.931 4 K HN 0.059 nan 8.250 nan 0.000 0.557 5 L N 0.487 121.485 121.223 -0.375 0.000 2.261 5 L HA -0.109 4.227 4.340 -0.007 0.000 0.216 5 L C 0.642 177.059 176.870 -0.755 0.000 1.114 5 L CA 1.354 55.800 54.840 -0.656 0.000 0.777 5 L CB -0.098 41.377 42.059 -0.974 0.000 0.910 5 L HN 0.128 nan 8.230 nan 0.000 0.440 6 F N -1.194 118.767 119.950 0.018 0.000 2.750 6 F HA 0.156 4.679 4.527 -0.007 0.000 0.297 6 F C 1.021 176.834 175.800 0.021 0.000 1.138 6 F CA -0.715 57.300 58.000 0.024 0.000 1.346 6 F CB -0.458 38.553 39.000 0.019 0.000 0.965 6 F HN -0.132 nan 8.300 nan 0.000 0.514 7 T N -2.373 112.224 114.554 0.071 0.000 2.888 7 T HA 0.595 4.941 4.350 -0.007 0.000 0.284 7 T C -2.871 171.855 174.700 0.044 0.000 1.017 7 T CA -2.823 59.312 62.100 0.058 0.000 1.022 7 T CB 2.364 71.248 68.868 0.026 0.000 1.013 7 T HN -0.266 nan 8.240 nan 0.000 0.465 8 P HA 0.424 nan 4.420 nan 0.000 0.270 8 P C -1.127 176.194 177.300 0.034 0.000 1.223 8 P CA -0.564 62.564 63.100 0.048 0.000 0.785 8 P CB 0.350 32.074 31.700 0.039 0.000 0.923 9 L N 0.988 122.241 121.223 0.049 0.000 2.543 9 L HA 0.383 4.719 4.340 -0.007 0.000 0.265 9 L C -0.737 176.164 176.870 0.052 0.000 0.945 9 L CA -0.647 54.219 54.840 0.044 0.000 0.869 9 L CB 1.733 43.822 42.059 0.050 0.000 1.294 9 L HN 0.105 nan 8.230 nan 0.000 0.405 10 K N 4.351 124.770 120.400 0.033 0.000 2.349 10 K HA 0.469 4.785 4.320 -0.007 0.000 0.288 10 K C -1.451 175.175 176.600 0.043 0.000 1.058 10 K CA -0.292 56.011 56.287 0.026 0.000 0.953 10 K CB 0.750 33.256 32.500 0.010 0.000 0.997 10 K HN 0.566 nan 8.250 nan 0.000 0.477 11 V N 5.253 125.195 119.914 0.046 0.000 2.266 11 V HA 0.260 4.376 4.120 -0.007 0.000 0.271 11 V C 0.888 177.011 176.094 0.048 0.000 1.032 11 V CA 0.048 62.394 62.300 0.078 0.000 0.806 11 V CB 0.089 31.961 31.823 0.081 0.000 1.052 11 V HN 1.193 nan 8.190 nan 0.000 0.449 12 G N 4.674 113.494 108.800 0.033 0.000 2.591 12 G HA2 -0.223 3.733 3.960 -0.007 0.000 0.298 12 G HA3 -0.223 3.733 3.960 -0.007 0.000 0.298 12 G C 1.112 175.981 174.900 -0.051 0.000 1.195 12 G CA 0.552 45.638 45.100 -0.023 0.000 0.989 12 G HN 1.397 nan 8.290 nan 0.000 0.551 13 A N -0.194 122.570 122.820 -0.093 0.000 2.209 13 A HA 0.508 4.824 4.320 -0.007 0.000 0.212 13 A C 1.417 178.967 177.584 -0.058 0.000 1.158 13 A CA 2.619 54.602 52.037 -0.090 0.000 0.742 13 A CB -0.759 18.154 19.000 -0.144 0.000 0.790 13 A HN 2.261 nan 8.150 nan 0.000 0.472 14 V N -4.890 114.997 119.914 -0.046 0.000 3.113 14 V HA 0.794 4.910 4.120 -0.007 0.000 0.316 14 V C -0.491 175.592 176.094 -0.018 0.000 1.125 14 V CA -0.617 61.662 62.300 -0.034 0.000 1.026 14 V CB 1.609 33.408 31.823 -0.039 0.000 1.080 14 V HN -0.041 nan 8.190 nan 0.000 0.444 15 T N 2.140 116.686 114.554 -0.014 0.000 2.815 15 T HA 0.768 5.113 4.350 -0.007 0.000 0.289 15 T C -0.054 174.651 174.700 0.008 0.000 1.000 15 T CA 0.168 62.270 62.100 0.004 0.000 0.958 15 T CB 1.073 69.944 68.868 0.005 0.000 0.944 15 T HN 1.326 nan 8.240 nan 0.000 0.442 16 A N 5.180 128.018 122.820 0.030 0.000 2.363 16 A HA 0.588 4.904 4.320 -0.007 0.000 0.270 16 A C -1.256 176.377 177.584 0.080 0.000 1.121 16 A CA -1.502 50.565 52.037 0.050 0.000 0.800 16 A CB 0.415 19.491 19.000 0.126 0.000 1.052 16 A HN 0.541 nan 8.150 nan 0.000 0.493 17 P HA -0.007 nan 4.420 nan 0.000 0.236 17 P C -0.352 177.019 177.300 0.119 0.000 1.177 17 P CA 0.786 63.938 63.100 0.086 0.000 0.773 17 P CB -0.080 31.664 31.700 0.074 0.000 0.878 18 N N -1.757 117.036 118.700 0.154 0.000 2.934 18 N HA 0.321 5.057 4.740 -0.007 0.000 0.253 18 N C -0.244 175.362 175.510 0.161 0.000 1.466 18 N CA -0.963 52.179 53.050 0.154 0.000 0.858 18 N CB 0.527 39.151 38.487 0.229 0.000 1.459 18 N HN -0.430 nan 8.380 nan 0.000 0.532 19 R N -0.505 119.987 120.500 -0.013 0.000 2.466 19 R HA 0.364 4.700 4.340 -0.007 0.000 0.279 19 R C -0.652 175.471 176.300 -0.295 0.000 0.976 19 R CA -0.192 55.764 56.100 -0.240 0.000 1.081 19 R CB 0.307 30.409 30.300 -0.330 0.000 1.215 19 R HN 0.375 nan 8.270 nan 0.000 0.546 20 V N 2.898 122.860 119.914 0.080 0.000 2.304 20 V HA 0.263 4.379 4.120 -0.007 0.000 0.262 20 V C -0.470 175.953 176.094 0.550 0.000 1.061 20 V CA -0.362 62.106 62.300 0.279 0.000 0.872 20 V CB 0.062 32.079 31.823 0.323 0.000 1.077 20 V HN 0.046 nan 8.190 nan 0.000 0.480 21 F N 3.568 123.570 119.950 0.086 0.000 2.399 21 F HA 0.558 5.081 4.527 -0.007 0.000 0.328 21 F C 0.364 176.186 175.800 0.036 0.000 1.084 21 F CA -2.044 55.940 58.000 -0.026 0.000 1.053 21 F CB 1.674 40.539 39.000 -0.226 0.000 1.209 21 F HN 0.341 nan 8.300 nan 0.000 0.502 22 M N 2.653 122.205 119.600 -0.080 0.000 2.080 22 M HA 0.589 5.065 4.480 -0.007 0.000 0.350 22 M C -0.384 175.876 176.300 -0.067 0.000 1.173 22 M CA -0.438 54.651 55.300 -0.351 0.000 1.052 22 M CB 0.564 32.621 32.600 -0.905 0.000 1.577 22 M HN 0.673 nan 8.290 nan 0.000 0.455 23 A N 7.456 130.319 122.820 0.071 0.000 2.406 23 A HA 0.521 4.837 4.320 -0.007 0.000 0.243 23 A C -2.458 175.168 177.584 0.069 0.000 1.082 23 A CA -1.187 50.915 52.037 0.108 0.000 0.786 23 A CB -0.580 18.502 19.000 0.137 0.000 1.029 23 A HN 0.652 nan 8.150 nan 0.000 0.495 24 P HA 0.241 nan 4.420 nan 0.000 0.267 24 P C -1.172 176.147 177.300 0.031 0.000 1.209 24 P CA 0.572 63.677 63.100 0.007 0.000 0.763 24 P CB 0.318 31.957 31.700 -0.101 0.000 0.816 25 L N 3.202 124.465 121.223 0.067 0.000 2.415 25 L HA 0.261 4.597 4.340 -0.007 0.000 0.268 25 L C 0.498 177.405 176.870 0.061 0.000 0.984 25 L CA -0.407 54.469 54.840 0.059 0.000 0.853 25 L CB 1.708 43.804 42.059 0.061 0.000 1.215 25 L HN 0.192 nan 8.230 nan 0.000 0.419 26 T N 3.148 117.726 114.554 0.041 0.000 2.817 26 T HA 0.161 4.507 4.350 -0.007 0.000 0.295 26 T C 1.007 175.777 174.700 0.117 0.000 0.958 26 T CA -0.126 62.004 62.100 0.049 0.000 1.157 26 T CB 0.502 69.381 68.868 0.017 0.000 0.898 26 T HN 0.425 nan 8.240 nan 0.000 0.536 27 R N 2.173 122.712 120.500 0.066 0.000 2.487 27 R HA 0.247 4.583 4.340 -0.007 0.000 0.272 27 R C 0.671 176.972 176.300 0.001 0.000 0.928 27 R CA -0.219 55.875 56.100 -0.010 0.000 1.077 27 R CB -0.315 29.884 30.300 -0.169 0.000 1.265 27 R HN 0.706 nan 8.270 nan 0.000 0.537 28 L N 1.690 122.945 121.223 0.054 0.000 3.762 28 L HA -0.282 4.054 4.340 -0.007 0.000 0.460 28 L C 0.339 177.189 176.870 -0.032 0.000 1.255 28 L CA 0.622 55.499 54.840 0.063 0.000 0.783 28 L CB -1.160 40.989 42.059 0.150 0.000 1.600 28 L HN 0.138 nan 8.230 nan 0.000 0.862 29 R N -1.302 119.122 120.500 -0.126 0.000 2.577 29 R HA 0.251 4.586 4.340 -0.007 0.000 0.344 29 R C 0.645 176.870 176.300 -0.124 0.000 1.037 29 R CA -0.186 55.798 56.100 -0.194 0.000 1.102 29 R CB 0.864 30.890 30.300 -0.457 0.000 1.313 29 R HN 0.263 nan 8.270 nan 0.000 0.561 30 S N 0.794 116.457 115.700 -0.061 0.000 2.614 30 S HA 0.274 4.740 4.470 -0.007 0.000 0.265 30 S C 0.524 175.102 174.600 -0.036 0.000 1.303 30 S CA -0.352 57.818 58.200 -0.051 0.000 1.000 30 S CB 1.058 64.249 63.200 -0.015 0.000 0.935 30 S HN 0.137 nan 8.310 nan 0.000 0.551 31 I N 1.810 122.354 120.570 -0.043 0.000 2.529 31 I HA 0.181 4.347 4.170 -0.007 0.000 0.284 31 I C 0.477 176.589 176.117 -0.009 0.000 1.082 31 I CA 0.309 61.592 61.300 -0.028 0.000 1.406 31 I CB 0.562 38.541 38.000 -0.036 0.000 1.405 31 I HN 0.575 nan 8.210 nan 0.000 0.548 32 E N 6.729 126.930 120.200 0.000 0.000 2.248 32 E HA 0.424 4.770 4.350 -0.007 0.000 0.267 32 E C -2.207 174.398 176.600 0.008 0.000 0.877 32 E CA -1.717 54.691 56.400 0.013 0.000 0.759 32 E CB 1.665 31.378 29.700 0.022 0.000 1.182 32 E HN 0.448 nan 8.360 nan 0.000 0.418 33 P HA 0.239 nan 4.420 nan 0.000 0.274 33 P C 0.448 177.758 177.300 0.016 0.000 1.231 33 P CA -0.034 63.078 63.100 0.019 0.000 0.790 33 P CB 1.108 32.819 31.700 0.018 0.000 0.951 34 G N 0.654 109.471 108.800 0.029 0.000 2.253 34 G HA2 -0.197 3.759 3.960 -0.007 0.000 0.209 34 G HA3 -0.197 3.759 3.960 -0.007 0.000 0.209 34 G C -0.001 174.908 174.900 0.015 0.000 0.997 34 G CA 0.097 45.209 45.100 0.021 0.000 0.640 34 G HN 0.587 nan 8.290 nan 0.000 0.496 35 D N 0.129 120.546 120.400 0.028 0.000 2.697 35 D HA -0.173 4.463 4.640 -0.007 0.000 0.235 35 D C 0.569 176.862 176.300 -0.011 0.000 1.167 35 D CA 1.601 55.625 54.000 0.040 0.000 0.656 35 D CB -1.546 39.316 40.800 0.102 0.000 1.025 35 D HN 0.788 nan 8.370 nan 0.000 0.419 36 I N -0.273 120.267 120.570 -0.050 0.000 2.331 36 I HA 0.258 4.424 4.170 -0.007 0.000 0.292 36 I C -1.973 174.034 176.117 -0.184 0.000 0.998 36 I CA -2.046 59.185 61.300 -0.114 0.000 1.267 36 I CB 1.135 39.082 38.000 -0.089 0.000 1.386 36 I HN -0.326 nan 8.210 nan 0.000 0.476 37 P HA 0.067 nan 4.420 nan 0.000 0.269 37 P C -0.354 176.794 177.300 -0.253 0.000 1.215 37 P CA -0.047 62.780 63.100 -0.454 0.000 0.780 37 P CB 0.600 31.695 31.700 -1.009 0.000 0.898 38 T N -1.078 113.379 114.554 -0.161 0.000 2.940 38 T HA 0.467 4.813 4.350 -0.007 0.000 0.288 38 T C -2.201 172.482 174.700 -0.028 0.000 1.045 38 T CA -2.267 59.786 62.100 -0.078 0.000 1.018 38 T CB 1.196 70.035 68.868 -0.047 0.000 1.151 38 T HN 0.042 nan 8.240 nan 0.000 0.529 39 P HA 0.002 nan 4.420 nan 0.000 0.218 39 P C 1.633 178.970 177.300 0.061 0.000 1.149 39 P CA 0.223 63.335 63.100 0.020 0.000 0.817 39 P CB -0.005 31.703 31.700 0.012 0.000 0.785 40 L N -1.322 119.947 121.223 0.075 0.000 2.046 40 L HA -0.123 4.213 4.340 -0.007 0.000 0.208 40 L C 2.222 179.231 176.870 0.233 0.000 1.077 40 L CA 1.960 56.886 54.840 0.142 0.000 0.747 40 L CB -1.049 41.096 42.059 0.143 0.000 0.896 40 L HN -0.100 nan 8.230 nan 0.000 0.432 41 M N -1.069 118.665 119.600 0.223 0.000 2.159 41 M HA -0.106 4.370 4.480 -0.007 0.000 0.263 41 M C 2.130 178.616 176.300 0.309 0.000 1.063 41 M CA 1.622 57.096 55.300 0.291 0.000 1.110 41 M CB -0.956 31.756 32.600 0.187 0.000 1.374 41 M HN 0.451 nan 8.290 nan 0.000 0.411 42 G N -0.098 108.827 108.800 0.207 0.000 2.418 42 G HA2 -0.249 3.707 3.960 -0.007 0.000 0.217 42 G HA3 -0.249 3.707 3.960 -0.007 0.000 0.217 42 G C 1.348 176.346 174.900 0.163 0.000 1.158 42 G CA 1.077 46.294 45.100 0.196 0.000 0.771 42 G HN 0.563 nan 8.290 nan 0.000 0.545 43 E N -0.652 119.618 120.200 0.116 0.000 2.072 43 E HA -0.191 4.155 4.350 -0.007 0.000 0.191 43 E C 2.060 178.683 176.600 0.038 0.000 0.985 43 E CA 0.841 57.283 56.400 0.070 0.000 0.801 43 E CB -0.343 29.393 29.700 0.060 0.000 0.750 43 E HN 0.524 nan 8.360 nan 0.000 0.452 44 Y N 0.076 120.266 120.300 -0.183 0.000 2.128 44 Y HA -0.302 4.244 4.550 -0.007 0.000 0.284 44 Y C 1.687 177.415 175.900 -0.287 0.000 1.154 44 Y CA 2.050 59.896 58.100 -0.425 0.000 1.149 44 Y CB -0.515 37.368 38.460 -0.961 0.000 0.976 44 Y HN 0.108 nan 8.280 nan 0.000 0.505 45 Y N 0.184 120.431 120.300 -0.088 0.000 2.242 45 Y HA -0.118 4.428 4.550 -0.007 0.000 0.291 45 Y C 2.830 178.639 175.900 -0.152 0.000 1.137 45 Y CA 1.735 59.726 58.100 -0.182 0.000 1.181 45 Y CB -0.674 37.801 38.460 0.024 0.000 0.989 45 Y HN 0.077 nan 8.280 nan 0.000 0.527 46 R N 0.451 120.993 120.500 0.070 0.000 2.096 46 R HA -0.195 4.140 4.340 -0.007 0.000 0.235 46 R C 1.965 178.255 176.300 -0.016 0.000 1.127 46 R CA 1.645 57.759 56.100 0.023 0.000 0.968 46 R CB -0.166 30.152 30.300 0.030 0.000 0.861 46 R HN 0.421 nan 8.270 nan 0.000 0.440 47 Q N -0.444 119.325 119.800 -0.052 0.000 2.291 47 Q HA -0.128 4.207 4.340 -0.007 0.000 0.206 47 Q C 1.167 177.135 176.000 -0.052 0.000 0.976 47 Q CA 1.223 56.995 55.803 -0.053 0.000 0.875 47 Q CB 0.168 28.863 28.738 -0.071 0.000 0.927 47 Q HN 0.291 nan 8.270 nan 0.000 0.450 48 R N -0.660 119.781 120.500 -0.098 0.000 2.507 48 R HA 0.261 4.596 4.340 -0.007 0.000 0.298 48 R C 1.356 177.638 176.300 -0.031 0.000 0.999 48 R CA 0.164 56.233 56.100 -0.052 0.000 1.082 48 R CB 0.471 30.646 30.300 -0.209 0.000 1.246 48 R HN 0.068 nan 8.270 nan 0.000 0.553 49 A N 1.003 123.813 122.820 -0.016 0.000 2.178 49 A HA -0.143 4.172 4.320 -0.007 0.000 0.218 49 A C 1.982 179.577 177.584 0.019 0.000 1.157 49 A CA 1.611 53.644 52.037 -0.007 0.000 0.689 49 A CB -0.267 18.734 19.000 0.002 0.000 0.787 49 A HN 0.360 nan 8.150 nan 0.000 0.465 50 S N -0.409 115.323 115.700 0.052 0.000 2.561 50 S HA 0.443 4.909 4.470 -0.007 0.000 0.225 50 S C 1.004 175.677 174.600 0.120 0.000 0.977 50 S CA 0.279 58.526 58.200 0.078 0.000 0.926 50 S CB -0.666 62.582 63.200 0.080 0.000 0.769 50 S HN 0.879 nan 8.310 nan 0.000 0.533 51 A N 1.238 124.130 122.820 0.121 0.000 2.520 51 A HA 0.544 4.860 4.320 -0.007 0.000 0.235 51 A C 1.634 179.266 177.584 0.080 0.000 1.065 51 A CA 0.103 52.233 52.037 0.156 0.000 0.764 51 A CB -0.470 18.481 19.000 -0.083 0.000 1.002 51 A HN 0.427 nan 8.150 nan 0.000 0.502 52 G N 0.144 109.053 108.800 0.182 0.000 2.442 52 G HA2 0.152 4.108 3.960 -0.007 0.000 0.219 52 G HA3 0.152 4.108 3.960 -0.007 0.000 0.219 52 G C 0.302 175.049 174.900 -0.255 0.000 1.141 52 G CA 1.682 46.862 45.100 0.134 0.000 0.763 52 G HN 1.201 nan 8.290 nan 0.000 0.554 53 L N -0.752 120.147 121.223 -0.541 0.000 2.565 53 L HA 0.545 4.881 4.340 -0.007 0.000 0.261 53 L C -1.389 175.193 176.870 -0.479 0.000 0.932 53 L CA -0.795 53.620 54.840 -0.709 0.000 0.878 53 L CB 1.835 43.058 42.059 -1.393 0.000 1.333 53 L HN 0.000 nan 8.230 nan 0.000 0.409 54 I N 5.580 125.968 120.570 -0.303 0.000 2.331 54 I HA 0.428 4.594 4.170 -0.007 0.000 0.292 54 I C -0.476 175.536 176.117 -0.175 0.000 0.998 54 I CA -0.401 60.764 61.300 -0.226 0.000 1.267 54 I CB 1.377 39.294 38.000 -0.139 0.000 1.386 54 I HN 0.490 nan 8.210 nan 0.000 0.476 55 I N 5.798 126.293 120.570 -0.125 0.000 2.355 55 I HA 0.179 4.345 4.170 -0.007 0.000 0.288 55 I C 0.663 176.766 176.117 -0.023 0.000 0.999 55 I CA -0.355 60.898 61.300 -0.078 0.000 1.163 55 I CB 1.644 39.631 38.000 -0.022 0.000 1.316 55 I HN 0.625 nan 8.210 nan 0.000 0.454 56 S N 5.341 120.991 115.700 -0.082 0.000 2.589 56 S HA 0.124 4.590 4.470 -0.007 0.000 0.265 56 S C 0.226 174.857 174.600 0.050 0.000 1.342 56 S CA -0.717 57.493 58.200 0.016 0.000 1.005 56 S CB 0.585 63.656 63.200 -0.215 0.000 0.909 56 S HN 0.679 nan 8.310 nan 0.000 0.555 57 E N 0.848 121.188 120.200 0.233 0.000 2.436 57 E HA 0.322 4.668 4.350 -0.007 0.000 0.262 57 E C 0.230 176.723 176.600 -0.179 0.000 1.063 57 E CA -0.405 56.035 56.400 0.067 0.000 0.944 57 E CB 0.199 30.012 29.700 0.187 0.000 0.950 57 E HN 0.831 nan 8.360 nan 0.000 0.444 58 A N 2.836 125.352 122.820 -0.506 0.000 2.546 58 A HA 0.172 4.487 4.320 -0.007 0.000 0.243 58 A C -0.155 176.929 177.584 -0.833 0.000 1.063 58 A CA 0.199 51.606 52.037 -1.049 0.000 0.757 58 A CB 0.036 17.637 19.000 -2.333 0.000 0.991 58 A HN 0.588 nan 8.150 nan 0.000 0.503 59 T N 3.207 117.430 114.554 -0.552 0.000 2.848 59 T HA 0.421 4.767 4.350 -0.007 0.000 0.285 59 T C -0.398 174.439 174.700 0.228 0.000 0.995 59 T CA -0.373 61.704 62.100 -0.038 0.000 0.970 59 T CB 1.333 70.174 68.868 -0.046 0.000 0.976 59 T HN 0.702 nan 8.240 nan 0.000 0.441 60 Q N 1.891 121.951 119.800 0.434 0.000 2.330 60 Q HA 0.211 4.547 4.340 -0.007 0.000 0.279 60 Q C 1.499 177.639 176.000 0.233 0.000 1.024 60 Q CA 0.006 56.032 55.803 0.372 0.000 0.900 60 Q CB 0.346 29.271 28.738 0.310 0.000 1.221 60 Q HN 0.771 nan 8.270 nan 0.000 0.396 61 I N -1.565 119.031 120.570 0.045 0.000 3.226 61 I HA 0.135 4.301 4.170 -0.007 0.000 0.277 61 I C 0.228 176.313 176.117 -0.053 0.000 1.243 61 I CA 0.044 61.308 61.300 -0.060 0.000 1.459 61 I CB 0.173 37.949 38.000 -0.373 0.000 1.093 61 I HN 0.445 nan 8.210 nan 0.000 0.453 62 S N -0.541 115.059 115.700 -0.167 0.000 2.611 62 S HA 0.696 5.161 4.470 -0.007 0.000 0.268 62 S C 0.430 174.637 174.600 -0.655 0.000 1.156 62 S CA -0.328 57.572 58.200 -0.500 0.000 0.817 62 S CB 1.436 64.454 63.200 -0.303 0.000 1.122 62 S HN 0.096 nan 8.310 nan 0.000 0.466 63 A N 0.541 122.895 122.820 -0.776 0.000 1.930 63 A HA -0.058 4.258 4.320 -0.007 0.000 0.217 63 A C 2.072 179.514 177.584 -0.236 0.000 1.175 63 A CA 1.780 53.595 52.037 -0.370 0.000 0.627 63 A CB -1.086 17.780 19.000 -0.223 0.000 0.815 63 A HN 0.880 nan 8.150 nan 0.000 0.443 64 Q N -0.424 119.227 119.800 -0.248 0.000 2.170 64 Q HA -0.131 4.205 4.340 -0.007 0.000 0.203 64 Q C 2.021 177.767 176.000 -0.423 0.000 0.976 64 Q CA 1.310 56.990 55.803 -0.204 0.000 0.858 64 Q CB -0.305 28.383 28.738 -0.083 0.000 0.907 64 Q HN 0.616 nan 8.270 nan 0.000 0.433 65 A N 1.057 123.483 122.820 -0.656 0.000 2.121 65 A HA -0.097 4.219 4.320 -0.007 0.000 0.218 65 A C 1.089 178.334 177.584 -0.566 0.000 1.154 65 A CA 0.414 51.841 52.037 -1.017 0.000 0.679 65 A CB -0.302 18.294 19.000 -0.673 0.000 0.795 65 A HN 0.264 nan 8.150 nan 0.000 0.458 66 K N -0.046 120.175 120.400 -0.300 0.000 2.451 66 K HA 0.234 4.550 4.320 -0.007 0.000 0.280 66 K C 0.866 177.355 176.600 -0.185 0.000 1.020 66 K CA 0.599 56.795 56.287 -0.153 0.000 1.008 66 K CB 0.295 32.781 32.500 -0.023 0.000 0.917 66 K HN 0.158 nan 8.250 nan 0.000 0.478 67 G N 3.364 112.056 108.800 -0.180 0.000 2.989 67 G HA2 0.103 4.059 3.960 -0.007 0.000 0.221 67 G HA3 0.103 4.059 3.960 -0.007 0.000 0.221 67 G C -0.952 173.743 174.900 -0.342 0.000 1.050 67 G CA -0.004 44.934 45.100 -0.269 0.000 0.913 67 G HN 0.528 nan 8.290 nan 0.000 0.587 68 Y N 0.501 120.793 120.300 -0.013 0.000 2.442 68 Y HA 0.679 5.226 4.550 -0.005 0.000 0.344 68 Y C 0.266 176.208 175.900 0.071 0.000 0.976 68 Y CA -1.596 56.537 58.100 0.055 0.000 1.040 68 Y CB 1.927 40.469 38.460 0.137 0.000 1.228 68 Y HN 0.116 nan 8.280 nan 0.000 0.451 69 A N 1.424 124.352 122.820 0.181 0.000 2.454 69 A HA 0.499 4.815 4.320 -0.007 0.000 0.260 69 A C 1.231 178.902 177.584 0.145 0.000 1.106 69 A CA 0.810 52.921 52.037 0.124 0.000 0.780 69 A CB -0.742 18.297 19.000 0.065 0.000 1.044 69 A HN 1.617 nan 8.150 nan 0.000 0.498 70 G N 0.811 109.684 108.800 0.121 0.000 2.213 70 G HA2 0.175 4.131 3.960 -0.007 0.000 0.226 70 G HA3 0.175 4.131 3.960 -0.007 0.000 0.226 70 G C 0.529 175.503 174.900 0.123 0.000 0.992 70 G CA 0.177 45.334 45.100 0.095 0.000 0.632 70 G HN 2.102 nan 8.290 nan 0.000 0.511 71 A N 1.929 124.871 122.820 0.203 0.000 2.363 71 A HA 0.736 5.051 4.320 -0.007 0.000 0.270 71 A C -1.350 176.375 177.584 0.234 0.000 1.121 71 A CA -0.729 51.461 52.037 0.254 0.000 0.800 71 A CB 0.743 20.007 19.000 0.441 0.000 1.052 71 A HN 0.260 nan 8.150 nan 0.000 0.493 72 P HA 0.420 nan 4.420 nan 0.000 0.276 72 P C 0.107 177.599 177.300 0.321 0.000 1.252 72 P CA 0.025 63.265 63.100 0.234 0.000 0.802 72 P CB 1.492 33.341 31.700 0.248 0.000 1.035 73 G N 0.088 109.044 108.800 0.260 0.000 2.644 73 G HA2 0.541 4.497 3.960 -0.007 0.000 0.307 73 G HA3 0.541 4.497 3.960 -0.007 0.000 0.307 73 G C -1.348 173.699 174.900 0.245 0.000 1.250 73 G CA -0.573 44.658 45.100 0.219 0.000 0.996 73 G HN 0.491 nan 8.290 nan 0.000 0.489 74 L N -0.011 121.299 121.223 0.144 0.000 2.980 74 L HA 0.403 4.739 4.340 -0.007 0.000 0.314 74 L C 0.540 177.465 176.870 0.091 0.000 1.303 74 L CA -0.544 54.377 54.840 0.135 0.000 0.785 74 L CB -0.428 41.646 42.059 0.026 0.000 1.190 74 L HN 0.804 nan 8.230 nan 0.000 0.567 75 H N -3.110 116.021 119.070 0.102 0.000 3.255 75 H HA 0.535 5.089 4.556 -0.003 0.000 0.256 75 H C 0.624 175.985 175.328 0.055 0.000 1.049 75 H CA 0.329 56.410 56.048 0.055 0.000 1.202 75 H CB -0.003 29.775 29.762 0.026 0.000 1.497 75 H HN 0.234 nan 8.280 nan 0.000 0.503 76 S N -0.034 115.587 115.700 -0.132 0.000 2.681 76 S HA 0.366 4.831 4.470 -0.007 0.000 0.299 76 S C -1.893 172.709 174.600 0.002 0.000 1.113 76 S CA -1.502 56.690 58.200 -0.014 0.000 1.013 76 S CB 2.583 65.751 63.200 -0.053 0.000 1.076 76 S HN -0.108 nan 8.310 nan 0.000 0.534 77 P HA -0.042 nan 4.420 nan 0.000 0.216 77 P C 0.907 178.215 177.300 0.014 0.000 1.153 77 P CA 1.190 64.302 63.100 0.020 0.000 0.848 77 P CB 0.024 31.735 31.700 0.018 0.000 0.787 78 E N -0.499 119.700 120.200 -0.001 0.000 2.110 78 E HA -0.189 4.157 4.350 -0.007 0.000 0.193 78 E C 2.133 178.722 176.600 -0.019 0.000 0.988 78 E CA 1.212 57.604 56.400 -0.012 0.000 0.804 78 E CB -0.746 28.942 29.700 -0.020 0.000 0.745 78 E HN 0.387 nan 8.360 nan 0.000 0.458 79 Q N -0.054 119.734 119.800 -0.019 0.000 2.079 79 Q HA -0.059 4.277 4.340 -0.007 0.000 0.200 79 Q C 2.239 178.334 176.000 0.158 0.000 0.974 79 Q CA 1.043 56.854 55.803 0.015 0.000 0.840 79 Q CB -0.112 28.630 28.738 0.006 0.000 0.898 79 Q HN 0.315 nan 8.270 nan 0.000 0.430 80 I N 0.674 121.332 120.570 0.147 0.000 2.226 80 I HA -0.296 3.870 4.170 -0.007 0.000 0.245 80 I C 2.405 178.599 176.117 0.127 0.000 1.100 80 I CA 0.994 62.400 61.300 0.176 0.000 1.374 80 I CB -0.405 37.652 38.000 0.096 0.000 1.057 80 I HN 0.186 nan 8.210 nan 0.000 0.413 81 A N 0.690 123.546 122.820 0.060 0.000 1.902 81 A HA -0.161 4.155 4.320 -0.007 0.000 0.217 81 A C 2.529 180.122 177.584 0.015 0.000 1.181 81 A CA 1.900 53.954 52.037 0.028 0.000 0.623 81 A CB -0.791 18.213 19.000 0.007 0.000 0.818 81 A HN 0.440 nan 8.150 nan 0.000 0.443 82 A N -1.580 121.230 122.820 -0.017 0.000 1.898 82 A HA -0.123 4.193 4.320 -0.007 0.000 0.216 82 A C 2.009 179.553 177.584 -0.067 0.000 1.181 82 A CA 1.197 53.180 52.037 -0.090 0.000 0.620 82 A CB -0.899 17.983 19.000 -0.197 0.000 0.819 82 A HN 0.746 nan 8.150 nan 0.000 0.442 83 W N 0.214 121.506 121.300 -0.014 0.000 2.374 83 W HA -0.078 4.577 4.660 -0.009 0.000 0.288 83 W C 2.286 178.688 176.519 -0.194 0.000 1.218 83 W CA 1.220 58.531 57.345 -0.057 0.000 1.245 83 W CB 0.068 29.563 29.460 0.058 0.000 1.126 83 W HN 0.241 nan 8.180 nan 0.000 0.545 84 K N 0.502 120.953 120.400 0.086 0.000 2.103 84 K HA -0.189 4.127 4.320 -0.007 0.000 0.207 84 K C 1.778 178.355 176.600 -0.039 0.000 1.048 84 K CA 1.458 57.733 56.287 -0.020 0.000 0.930 84 K CB -0.208 32.292 32.500 0.000 0.000 0.716 84 K HN 0.155 nan 8.250 nan 0.000 0.444 85 K N 0.501 120.892 120.400 -0.016 0.000 2.103 85 K HA -0.039 4.277 4.320 -0.007 0.000 0.204 85 K C 2.087 178.670 176.600 -0.027 0.000 1.052 85 K CA 0.993 57.268 56.287 -0.021 0.000 0.945 85 K CB -0.028 32.462 32.500 -0.016 0.000 0.722 85 K HN 0.110 nan 8.250 nan 0.000 0.443 86 I N 1.374 121.937 120.570 -0.011 0.000 2.202 86 I HA -0.264 3.902 4.170 -0.007 0.000 0.242 86 I C 2.664 178.716 176.117 -0.110 0.000 1.091 86 I CA 1.650 62.958 61.300 0.013 0.000 1.368 86 I CB -0.779 37.301 38.000 0.133 0.000 1.058 86 I HN 0.338 nan 8.210 nan 0.000 0.410 87 T N -0.658 113.746 114.554 -0.250 0.000 2.867 87 T HA -0.075 4.271 4.350 -0.007 0.000 0.268 87 T C 1.986 176.408 174.700 -0.462 0.000 1.057 87 T CA 0.971 62.769 62.100 -0.503 0.000 1.136 87 T CB -0.424 68.046 68.868 -0.663 0.000 0.874 87 T HN 0.331 nan 8.240 nan 0.000 0.466 88 A N 1.749 124.454 122.820 -0.192 0.000 1.933 88 A HA 0.270 4.586 4.320 -0.007 0.000 0.218 88 A C 2.711 180.265 177.584 -0.050 0.000 1.175 88 A CA 1.576 53.579 52.037 -0.057 0.000 0.628 88 A CB -1.575 17.417 19.000 -0.013 0.000 0.814 88 A HN 0.616 nan 8.150 nan 0.000 0.444 89 G N -0.555 108.207 108.800 -0.064 0.000 2.418 89 G HA2 -0.108 3.848 3.960 -0.007 0.000 0.217 89 G HA3 -0.108 3.848 3.960 -0.007 0.000 0.217 89 G C 1.505 176.382 174.900 -0.038 0.000 1.158 89 G CA 1.217 46.301 45.100 -0.026 0.000 0.771 89 G HN 0.306 nan 8.290 nan 0.000 0.545 90 V N 0.429 120.276 119.914 -0.112 0.000 2.343 90 V HA -0.192 3.923 4.120 -0.007 0.000 0.247 90 V C 2.404 178.469 176.094 -0.047 0.000 1.051 90 V CA 2.152 64.383 62.300 -0.115 0.000 1.036 90 V CB -0.792 30.897 31.823 -0.222 0.000 0.654 90 V HN 0.557 nan 8.190 nan 0.000 0.451 91 H N -0.237 118.816 119.070 -0.029 0.000 2.423 91 H HA -0.002 4.550 4.556 -0.007 0.000 0.297 91 H C 2.264 177.583 175.328 -0.014 0.000 1.075 91 H CA 0.873 56.906 56.048 -0.025 0.000 1.342 91 H CB -0.048 29.695 29.762 -0.032 0.000 1.395 91 H HN 0.468 nan 8.280 nan 0.000 0.530 92 A N 0.892 123.771 122.820 0.098 0.000 2.070 92 A HA -0.132 4.184 4.320 -0.007 0.000 0.220 92 A C 1.668 179.278 177.584 0.043 0.000 1.159 92 A CA 1.285 53.355 52.037 0.056 0.000 0.656 92 A CB 0.085 19.105 19.000 0.034 0.000 0.800 92 A HN 0.264 nan 8.150 nan 0.000 0.453 93 E N -0.689 119.536 120.200 0.042 0.000 2.465 93 E HA 0.105 4.451 4.350 -0.007 0.000 0.195 93 E C -0.340 176.283 176.600 0.039 0.000 1.028 93 E CA 0.338 56.757 56.400 0.032 0.000 0.899 93 E CB -0.099 29.614 29.700 0.022 0.000 1.032 93 E HN 0.532 nan 8.360 nan 0.000 0.468 94 D N -0.196 120.237 120.400 0.055 0.000 2.870 94 D HA -0.137 4.499 4.640 -0.007 0.000 0.228 94 D C 0.346 176.681 176.300 0.058 0.000 1.147 94 D CA 1.135 55.166 54.000 0.052 0.000 0.757 94 D CB -0.906 39.912 40.800 0.030 0.000 1.091 94 D HN 0.350 nan 8.370 nan 0.000 0.429 95 G N -0.510 108.337 108.800 0.079 0.000 2.613 95 G HA2 0.800 4.756 3.960 -0.007 0.000 0.303 95 G HA3 0.800 4.756 3.960 -0.007 0.000 0.303 95 G C -0.463 174.502 174.900 0.108 0.000 1.312 95 G CA -0.846 44.287 45.100 0.054 0.000 1.036 95 G HN 0.185 nan 8.290 nan 0.000 0.513 96 R N -1.214 119.304 120.500 0.029 0.000 2.686 96 R HA 0.642 4.978 4.340 -0.007 0.000 0.283 96 R C -1.179 175.100 176.300 -0.036 0.000 0.978 96 R CA -0.564 55.561 56.100 0.043 0.000 0.897 96 R CB 2.614 32.893 30.300 -0.035 0.000 1.192 96 R HN 0.464 nan 8.270 nan 0.000 0.457 97 I N 1.061 121.639 120.570 0.013 0.000 2.607 97 I HA 0.686 4.852 4.170 -0.007 0.000 0.290 97 I C -1.353 174.835 176.117 0.118 0.000 1.129 97 I CA -0.577 60.716 61.300 -0.012 0.000 1.042 97 I CB 1.830 39.779 38.000 -0.084 0.000 1.242 97 I HN 0.809 nan 8.210 nan 0.000 0.421 98 A N 6.383 129.210 122.820 0.010 0.000 2.340 98 A HA 0.697 5.013 4.320 -0.007 0.000 0.331 98 A C -1.307 176.103 177.584 -0.290 0.000 1.140 98 A CA -0.559 51.450 52.037 -0.047 0.000 0.801 98 A CB 1.801 20.785 19.000 -0.027 0.000 1.234 98 A HN 0.595 nan 8.150 nan 0.000 0.469 99 V N 2.460 121.965 119.914 -0.682 0.000 2.394 99 V HA 0.367 4.483 4.120 -0.007 0.000 0.282 99 V C 0.082 175.852 176.094 -0.540 0.000 1.031 99 V CA -0.425 61.252 62.300 -1.039 0.000 0.881 99 V CB 1.269 31.860 31.823 -2.053 0.000 0.982 99 V HN 0.970 nan 8.190 nan 0.000 0.451 100 Q N 5.861 125.418 119.800 -0.404 0.000 2.279 100 Q HA 0.480 4.816 4.340 -0.007 0.000 0.256 100 Q C -1.420 174.433 176.000 -0.246 0.000 0.937 100 Q CA -0.425 55.220 55.803 -0.264 0.000 0.933 100 Q CB 1.108 29.688 28.738 -0.263 0.000 1.189 100 Q HN 0.796 nan 8.270 nan 0.000 0.417 101 L N 5.749 126.927 121.223 -0.074 0.000 2.307 101 L HA 0.604 4.940 4.340 -0.007 0.000 0.284 101 L C -0.698 176.377 176.870 0.342 0.000 1.023 101 L CA -0.895 53.985 54.840 0.067 0.000 0.810 101 L CB 0.715 42.844 42.059 0.117 0.000 1.231 101 L HN 0.690 nan 8.230 nan 0.000 0.423 102 W N 2.496 123.861 121.300 0.108 0.000 3.032 102 W HA 0.534 5.192 4.660 -0.002 0.000 0.341 102 W C -1.572 174.954 176.519 0.011 0.000 1.202 102 W CA -1.136 56.292 57.345 0.140 0.000 1.132 102 W CB 0.569 30.040 29.460 0.018 0.000 1.465 102 W HN 0.406 nan 8.180 nan 0.000 0.576 103 H N 1.457 120.606 119.070 0.133 0.000 2.823 103 H HA 0.238 4.787 4.556 -0.011 0.000 0.332 103 H C 0.801 176.020 175.328 -0.183 0.000 0.980 103 H CA 0.371 56.347 56.048 -0.120 0.000 1.286 103 H CB 2.066 31.806 29.762 -0.036 0.000 1.541 103 H HN 0.596 nan 8.280 nan 0.000 0.521 104 T N 1.301 115.663 114.554 -0.320 0.000 3.035 104 T HA 0.149 4.494 4.350 -0.007 0.000 0.268 104 T C 1.404 176.213 174.700 0.183 0.000 1.109 104 T CA 0.713 62.688 62.100 -0.209 0.000 1.119 104 T CB -0.019 68.544 68.868 -0.508 0.000 0.900 104 T HN 0.841 nan 8.240 nan 0.000 0.503 105 G N 3.256 112.268 108.800 0.354 0.000 2.611 105 G HA2 -0.463 3.493 3.960 -0.007 0.000 0.301 105 G HA3 -0.463 3.493 3.960 -0.007 0.000 0.301 105 G C 0.895 175.852 174.900 0.095 0.000 1.233 105 G CA 0.853 46.079 45.100 0.210 0.000 0.993 105 G HN 0.832 nan 8.290 nan 0.000 0.553 106 R N 0.234 120.763 120.500 0.048 0.000 2.285 106 R HA 0.110 4.446 4.340 -0.007 0.000 0.213 106 R C 1.115 177.407 176.300 -0.014 0.000 1.068 106 R CA 1.149 57.250 56.100 0.000 0.000 1.004 106 R CB -0.129 30.157 30.300 -0.023 0.000 0.873 106 R HN 0.389 nan 8.270 nan 0.000 0.467 107 I N 2.018 122.595 120.570 0.011 0.000 2.213 107 I HA 0.176 4.342 4.170 -0.007 0.000 0.295 107 I C -0.129 175.909 176.117 -0.130 0.000 1.172 107 I CA 0.149 61.435 61.300 -0.022 0.000 1.443 107 I CB -0.252 37.809 38.000 0.101 0.000 1.491 107 I HN 0.187 nan 8.210 nan 0.000 0.652 108 S N 4.261 119.886 115.700 -0.125 0.000 2.703 108 S HA 0.581 5.047 4.470 -0.007 0.000 0.273 108 S C -1.592 172.983 174.600 -0.041 0.000 1.178 108 S CA -0.508 57.608 58.200 -0.139 0.000 0.838 108 S CB 1.735 64.870 63.200 -0.109 0.000 1.178 108 S HN 0.673 nan 8.310 nan 0.000 0.494 109 H N -0.165 118.831 119.070 -0.124 0.000 2.894 109 H HA 0.490 5.044 4.556 -0.003 0.000 0.367 109 H C 1.030 176.320 175.328 -0.064 0.000 1.144 109 H CA 0.174 56.170 56.048 -0.087 0.000 1.180 109 H CB 1.905 31.615 29.762 -0.086 0.000 1.758 109 H HN 0.543 nan 8.280 nan 0.000 0.541 110 S N 1.737 117.184 115.700 -0.421 0.000 2.400 110 S HA -0.237 4.229 4.470 -0.007 0.000 0.232 110 S C 2.010 176.580 174.600 -0.049 0.000 1.025 110 S CA 1.381 59.453 58.200 -0.213 0.000 0.993 110 S CB -0.602 62.448 63.200 -0.249 0.000 0.808 110 S HN 0.641 nan 8.310 nan 0.000 0.478 111 S N 2.472 118.248 115.700 0.127 0.000 2.469 111 S HA 0.016 4.482 4.470 -0.007 0.000 0.238 111 S C 1.595 176.256 174.600 0.101 0.000 0.998 111 S CA 0.781 59.087 58.200 0.177 0.000 0.957 111 S CB -1.012 62.360 63.200 0.287 0.000 0.764 111 S HN 0.913 nan 8.310 nan 0.000 0.514 112 I N -2.833 117.790 120.570 0.087 0.000 4.081 112 I HA 0.381 4.547 4.170 -0.007 0.000 0.333 112 I C 0.030 176.152 176.117 0.008 0.000 1.413 112 I CA -0.696 60.628 61.300 0.041 0.000 1.110 112 I CB 0.078 38.100 38.000 0.037 0.000 1.082 112 I HN 0.032 nan 8.210 nan 0.000 0.402 113 Q N 2.432 122.229 119.800 -0.006 0.000 2.221 113 Q HA 0.482 4.818 4.340 -0.007 0.000 0.242 113 Q C -2.390 173.597 176.000 -0.022 0.000 0.940 113 Q CA -1.749 54.036 55.803 -0.029 0.000 0.896 113 Q CB 0.999 29.713 28.738 -0.040 0.000 1.226 113 Q HN 0.049 nan 8.270 nan 0.000 0.463 114 P HA 0.032 nan 4.420 nan 0.000 0.267 114 P C 0.412 177.702 177.300 -0.017 0.000 1.205 114 P CA 0.889 63.975 63.100 -0.023 0.000 0.765 114 P CB 0.341 32.021 31.700 -0.033 0.000 0.828 115 G N 3.048 111.842 108.800 -0.010 0.000 2.189 115 G HA2 -0.209 3.747 3.960 -0.007 0.000 0.267 115 G HA3 -0.209 3.747 3.960 -0.007 0.000 0.267 115 G C 0.900 175.793 174.900 -0.012 0.000 0.975 115 G CA 0.551 45.645 45.100 -0.010 0.000 0.644 115 G HN 1.069 nan 8.290 nan 0.000 0.537 116 G N -1.616 107.176 108.800 -0.013 0.000 2.160 116 G HA2 -0.193 3.763 3.960 -0.007 0.000 0.251 116 G HA3 -0.193 3.763 3.960 -0.007 0.000 0.251 116 G C 0.326 175.204 174.900 -0.036 0.000 1.008 116 G CA 1.239 46.329 45.100 -0.017 0.000 0.724 116 G HN 1.049 nan 8.290 nan 0.000 0.514 117 Q N -0.350 119.428 119.800 -0.036 0.000 2.199 117 Q HA 0.713 5.049 4.340 -0.007 0.000 0.232 117 Q C 0.794 176.758 176.000 -0.060 0.000 0.969 117 Q CA 0.076 55.853 55.803 -0.044 0.000 0.925 117 Q CB 0.924 29.643 28.738 -0.031 0.000 1.198 117 Q HN 0.870 nan 8.270 nan 0.000 0.494 118 A N 2.684 125.467 122.820 -0.062 0.000 2.483 118 A HA 0.339 4.655 4.320 -0.007 0.000 0.238 118 A C -1.874 175.680 177.584 -0.050 0.000 1.070 118 A CA -0.699 51.295 52.037 -0.072 0.000 0.770 118 A CB -0.661 18.301 19.000 -0.063 0.000 1.008 118 A HN 0.434 nan 8.150 nan 0.000 0.497 119 P HA 0.366 nan 4.420 nan 0.000 0.275 119 P C -0.271 177.030 177.300 0.001 0.000 1.266 119 P CA -0.119 62.971 63.100 -0.017 0.000 0.793 119 P CB 0.789 32.474 31.700 -0.025 0.000 1.074 120 V N -3.162 116.777 119.914 0.042 0.000 2.994 120 V HA 0.896 5.011 4.120 -0.007 0.000 0.318 120 V C -0.103 175.999 176.094 0.014 0.000 1.085 120 V CA -0.530 61.784 62.300 0.022 0.000 0.998 120 V CB 1.159 32.998 31.823 0.027 0.000 1.063 120 V HN 0.827 nan 8.190 nan 0.000 0.447 121 S N 0.702 116.395 115.700 -0.013 0.000 2.724 121 S HA 0.733 5.199 4.470 -0.007 0.000 0.278 121 S C 0.890 175.407 174.600 -0.137 0.000 1.190 121 S CA 0.218 58.395 58.200 -0.039 0.000 0.860 121 S CB 1.034 64.194 63.200 -0.068 0.000 1.206 121 S HN 1.780 nan 8.310 nan 0.000 0.507 122 A N 0.783 123.353 122.820 -0.416 0.000 1.930 122 A HA 0.404 4.720 4.320 -0.007 0.000 0.217 122 A C 0.857 178.200 177.584 -0.402 0.000 1.175 122 A CA 1.359 52.868 52.037 -0.881 0.000 0.627 122 A CB -0.591 17.613 19.000 -1.327 0.000 0.815 122 A HN 0.715 nan 8.150 nan 0.000 0.443 123 S N -2.982 112.560 115.700 -0.262 0.000 2.661 123 S HA 0.611 5.076 4.470 -0.007 0.000 0.285 123 S C -0.318 174.217 174.600 -0.109 0.000 1.138 123 S CA -0.107 57.998 58.200 -0.157 0.000 0.855 123 S CB 1.823 64.936 63.200 -0.144 0.000 1.136 123 S HN 0.746 nan 8.310 nan 0.000 0.484 124 A N 1.894 124.667 122.820 -0.079 0.000 3.091 124 A HA 0.564 4.879 4.320 -0.007 0.000 0.264 124 A C -0.594 176.956 177.584 -0.058 0.000 1.673 124 A CA -0.060 51.940 52.037 -0.061 0.000 1.362 124 A CB -1.080 17.891 19.000 -0.048 0.000 1.137 124 A HN 0.577 nan 8.150 nan 0.000 0.617 125 L N 0.838 122.022 121.223 -0.064 0.000 2.385 125 L HA 0.347 4.683 4.340 -0.007 0.000 0.273 125 L C 0.080 176.919 176.870 -0.052 0.000 0.990 125 L CA -0.753 54.053 54.840 -0.057 0.000 0.821 125 L CB 1.961 43.982 42.059 -0.064 0.000 1.279 125 L HN 0.562 nan 8.230 nan 0.000 0.412 126 N N 0.981 119.655 118.700 -0.043 0.000 2.492 126 N HA 0.188 4.924 4.740 -0.007 0.000 0.260 126 N C 0.946 176.435 175.510 -0.036 0.000 1.215 126 N CA 0.465 53.492 53.050 -0.038 0.000 0.923 126 N CB 1.573 40.042 38.487 -0.031 0.000 1.092 126 N HN 0.775 nan 8.380 nan 0.000 0.448 127 A N 3.054 125.854 122.820 -0.034 0.000 2.067 127 A HA -0.079 4.236 4.320 -0.007 0.000 0.219 127 A C 0.430 178.001 177.584 -0.022 0.000 1.158 127 A CA 0.581 52.599 52.037 -0.032 0.000 0.661 127 A CB -0.356 18.626 19.000 -0.030 0.000 0.801 127 A HN 0.912 nan 8.150 nan 0.000 0.452 128 N N -0.641 118.049 118.700 -0.017 0.000 2.740 128 N HA -0.129 4.607 4.740 -0.007 0.000 0.248 128 N C 0.012 175.521 175.510 -0.002 0.000 1.062 128 N CA 1.489 54.533 53.050 -0.010 0.000 0.704 128 N CB -1.686 36.794 38.487 -0.012 0.000 0.968 128 N HN 0.627 nan 8.380 nan 0.000 0.547 129 T N -1.066 113.488 114.554 -0.000 0.000 2.696 129 T HA 0.604 4.950 4.350 -0.007 0.000 0.291 129 T C -1.125 173.579 174.700 0.006 0.000 1.095 129 T CA -0.669 61.437 62.100 0.009 0.000 1.026 129 T CB 1.368 70.248 68.868 0.020 0.000 1.390 129 T HN 0.156 nan 8.240 nan 0.000 0.513 130 R N 1.406 121.913 120.500 0.011 0.000 2.439 130 R HA 0.529 4.865 4.340 -0.007 0.000 0.310 130 R C -0.279 176.011 176.300 -0.017 0.000 0.955 130 R CA -0.693 55.405 56.100 -0.004 0.000 0.853 130 R CB 1.776 32.078 30.300 0.002 0.000 1.171 130 R HN 0.620 nan 8.270 nan 0.000 0.449 131 T N 0.112 114.616 114.554 -0.084 0.000 2.814 131 T HA 0.202 4.548 4.350 -0.007 0.000 0.284 131 T C -0.129 174.511 174.700 -0.100 0.000 0.998 131 T CA -0.232 61.748 62.100 -0.199 0.000 0.935 131 T CB 1.164 69.751 68.868 -0.468 0.000 1.167 131 T HN 0.412 nan 8.240 nan 0.000 0.545 132 S N 1.006 116.681 115.700 -0.042 0.000 2.456 132 S HA 0.669 5.135 4.470 -0.007 0.000 0.316 132 S C -0.677 173.940 174.600 0.028 0.000 1.089 132 S CA -0.842 57.391 58.200 0.054 0.000 1.101 132 S CB -0.241 63.052 63.200 0.156 0.000 0.995 132 S HN 0.527 nan 8.310 nan 0.000 0.468 133 L N 3.659 124.866 121.223 -0.026 0.000 2.293 133 L HA 0.711 5.047 4.340 -0.007 0.000 0.264 133 L C 0.143 177.009 176.870 -0.007 0.000 1.029 133 L CA -1.322 53.495 54.840 -0.037 0.000 0.897 133 L CB 1.273 43.256 42.059 -0.127 0.000 1.497 133 L HN 0.475 nan 8.230 nan 0.000 0.495 134 R N -0.018 120.475 120.500 -0.010 0.000 2.599 134 R HA 0.293 4.629 4.340 -0.007 0.000 0.295 134 R C -1.315 174.978 176.300 -0.012 0.000 0.963 134 R CA -0.779 55.321 56.100 0.000 0.000 0.883 134 R CB 1.885 32.192 30.300 0.012 0.000 1.171 134 R HN 0.622 nan 8.270 nan 0.000 0.450 135 D N 0.958 121.353 120.400 -0.008 0.000 2.440 135 D HA -0.073 4.563 4.640 -0.007 0.000 0.269 135 D C 0.975 177.272 176.300 -0.006 0.000 1.249 135 D CA -0.437 53.557 54.000 -0.011 0.000 1.055 135 D CB 0.457 41.252 40.800 -0.008 0.000 1.104 135 D HN 0.528 nan 8.370 nan 0.000 0.561 136 E N -0.272 119.925 120.200 -0.005 0.000 2.331 136 E HA -0.231 4.115 4.350 -0.007 0.000 0.199 136 E C 0.256 176.855 176.600 -0.001 0.000 1.008 136 E CA 0.879 57.277 56.400 -0.003 0.000 0.843 136 E CB -0.531 29.167 29.700 -0.002 0.000 0.761 136 E HN 0.404 nan 8.360 nan 0.000 0.507 137 N N 0.402 119.101 118.700 -0.001 0.000 2.236 137 N HA 0.090 4.826 4.740 -0.007 0.000 0.196 137 N C 0.895 176.404 175.510 -0.000 0.000 1.114 137 N CA 0.777 53.827 53.050 -0.001 0.000 0.859 137 N CB 1.185 39.672 38.487 -0.000 0.000 0.982 137 N HN 0.433 nan 8.380 nan 0.000 0.493 138 G N 1.014 109.814 108.800 0.001 0.000 2.159 138 G HA2 -0.240 3.716 3.960 -0.007 0.000 0.256 138 G HA3 -0.240 3.716 3.960 -0.007 0.000 0.256 138 G C -0.121 174.782 174.900 0.005 0.000 0.977 138 G CA -0.325 44.776 45.100 0.002 0.000 0.652 138 G HN 0.271 nan 8.290 nan 0.000 0.531 139 N N 0.823 119.527 118.700 0.007 0.000 2.518 139 N HA 0.579 5.315 4.740 -0.007 0.000 0.283 139 N C 0.560 176.083 175.510 0.022 0.000 1.119 139 N CA 0.452 53.511 53.050 0.014 0.000 0.983 139 N CB 1.450 39.944 38.487 0.013 0.000 1.139 139 N HN 0.636 nan 8.380 nan 0.000 0.465 140 A N 2.082 124.926 122.820 0.040 0.000 2.477 140 A HA 0.427 4.743 4.320 -0.007 0.000 0.246 140 A C 0.432 178.039 177.584 0.038 0.000 1.078 140 A CA -0.101 51.968 52.037 0.053 0.000 0.770 140 A CB -0.388 18.671 19.000 0.098 0.000 1.011 140 A HN 0.723 nan 8.150 nan 0.000 0.494 141 I N -0.623 119.959 120.570 0.018 0.000 2.722 141 I HA 0.612 4.778 4.170 -0.007 0.000 0.295 141 I C -0.447 175.662 176.117 -0.014 0.000 1.161 141 I CA -1.070 60.231 61.300 0.002 0.000 1.032 141 I CB 2.154 40.144 38.000 -0.016 0.000 1.244 141 I HN 0.571 nan 8.210 nan 0.000 0.421 142 R N 3.419 123.912 120.500 -0.011 0.000 2.265 142 R HA 0.709 5.045 4.340 -0.007 0.000 0.314 142 R C -0.927 175.349 176.300 -0.041 0.000 1.053 142 R CA -0.667 55.422 56.100 -0.019 0.000 0.931 142 R CB 2.058 32.359 30.300 0.002 0.000 1.024 142 R HN 0.556 nan 8.270 nan 0.000 0.457 143 V N 3.138 123.012 119.914 -0.068 0.000 2.789 143 V HA 0.196 4.312 4.120 -0.007 0.000 0.311 143 V C -1.006 175.067 176.094 -0.036 0.000 1.073 143 V CA -0.981 61.268 62.300 -0.085 0.000 0.921 143 V CB 2.285 33.977 31.823 -0.218 0.000 1.009 143 V HN 0.706 nan 8.190 nan 0.000 0.426 144 D N 3.523 123.928 120.400 0.008 0.000 2.488 144 D HA 0.165 4.801 4.640 -0.007 0.000 0.238 144 D C 0.493 176.845 176.300 0.087 0.000 1.138 144 D CA 0.496 54.517 54.000 0.035 0.000 0.873 144 D CB 1.166 41.987 40.800 0.036 0.000 1.183 144 D HN 0.843 nan 8.370 nan 0.000 0.458 145 T N -0.454 114.124 114.554 0.041 0.000 2.926 145 T HA 0.206 4.552 4.350 -0.007 0.000 0.307 145 T C 0.440 175.145 174.700 0.008 0.000 1.059 145 T CA -0.658 61.460 62.100 0.031 0.000 1.122 145 T CB 0.522 69.379 68.868 -0.018 0.000 0.972 145 T HN 0.132 nan 8.240 nan 0.000 0.545 146 T N 2.996 117.521 114.554 -0.049 0.000 2.856 146 T HA 0.301 4.647 4.350 -0.007 0.000 0.292 146 T C 0.574 175.225 174.700 -0.082 0.000 0.980 146 T CA -0.484 61.543 62.100 -0.122 0.000 1.091 146 T CB 0.619 69.336 68.868 -0.252 0.000 0.936 146 T HN 0.751 nan 8.240 nan 0.000 0.503 147 T N 6.740 121.251 114.554 -0.071 0.000 2.902 147 T HA 0.196 4.541 4.350 -0.007 0.000 0.301 147 T C -1.766 172.898 174.700 -0.060 0.000 1.012 147 T CA -0.668 61.398 62.100 -0.057 0.000 1.151 147 T CB 0.271 69.109 68.868 -0.049 0.000 0.946 147 T HN 0.446 nan 8.240 nan 0.000 0.542 148 P HA 0.323 nan 4.420 nan 0.000 0.278 148 P C -0.630 176.643 177.300 -0.044 0.000 1.266 148 P CA -0.884 62.188 63.100 -0.046 0.000 0.807 148 P CB 1.097 32.773 31.700 -0.040 0.000 1.094 149 R N 0.410 120.888 120.500 -0.037 0.000 2.460 149 R HA 0.616 4.952 4.340 -0.007 0.000 0.303 149 R C -0.525 175.754 176.300 -0.035 0.000 0.968 149 R CA -0.725 55.355 56.100 -0.033 0.000 0.889 149 R CB 0.954 31.238 30.300 -0.026 0.000 1.123 149 R HN 0.546 nan 8.270 nan 0.000 0.455 150 A N 5.284 128.080 122.820 -0.040 0.000 2.409 150 A HA 0.248 4.563 4.320 -0.007 0.000 0.262 150 A C 0.040 177.611 177.584 -0.023 0.000 1.113 150 A CA -0.484 51.523 52.037 -0.049 0.000 0.790 150 A CB 0.214 19.181 19.000 -0.056 0.000 1.046 150 A HN 0.778 nan 8.150 nan 0.000 0.496 151 L N 2.631 123.851 121.223 -0.005 0.000 2.490 151 L HA 0.073 4.409 4.340 -0.007 0.000 0.274 151 L C 0.690 177.566 176.870 0.010 0.000 1.201 151 L CA -0.085 54.765 54.840 0.017 0.000 0.869 151 L CB 0.321 42.419 42.059 0.065 0.000 1.123 151 L HN 0.662 nan 8.230 nan 0.000 0.484 152 E N 2.733 122.934 120.200 0.000 0.000 2.373 152 E HA 0.045 4.391 4.350 -0.007 0.000 0.263 152 E C 0.998 177.596 176.600 -0.004 0.000 1.073 152 E CA -0.258 56.144 56.400 0.003 0.000 0.894 152 E CB 1.338 31.039 29.700 0.001 0.000 1.008 152 E HN 0.571 nan 8.360 nan 0.000 0.420 153 L N 1.686 122.917 121.223 0.013 0.000 2.021 153 L HA -0.287 4.049 4.340 -0.007 0.000 0.215 153 L C 1.588 178.454 176.870 -0.007 0.000 1.074 153 L CA 2.168 57.017 54.840 0.016 0.000 0.760 153 L CB -0.294 41.806 42.059 0.069 0.000 0.889 153 L HN 0.574 nan 8.230 nan 0.000 0.433 154 D N -1.733 118.670 120.400 0.005 0.000 2.392 154 D HA -0.187 4.449 4.640 -0.007 0.000 0.228 154 D C 1.532 177.825 176.300 -0.013 0.000 1.003 154 D CA 0.690 54.692 54.000 0.003 0.000 0.917 154 D CB -0.156 40.650 40.800 0.010 0.000 0.890 154 D HN 0.411 nan 8.370 nan 0.000 0.532 155 E N -0.659 119.524 120.200 -0.028 0.000 2.400 155 E HA 0.064 4.410 4.350 -0.007 0.000 0.195 155 E C 1.386 177.947 176.600 -0.064 0.000 1.012 155 E CA -0.138 56.242 56.400 -0.033 0.000 0.875 155 E CB 0.148 29.834 29.700 -0.024 0.000 0.859 155 E HN 0.244 nan 8.360 nan 0.000 0.498 156 I N 1.344 121.843 120.570 -0.119 0.000 2.226 156 I HA -0.186 3.980 4.170 -0.007 0.000 0.245 156 I C -0.941 175.108 176.117 -0.113 0.000 1.100 156 I CA 1.238 62.413 61.300 -0.208 0.000 1.374 156 I CB -1.277 36.452 38.000 -0.452 0.000 1.057 156 I HN 0.044 nan 8.210 nan 0.000 0.413 157 P HA -0.128 nan 4.420 nan 0.000 0.218 157 P C 1.734 179.036 177.300 0.003 0.000 1.148 157 P CA 1.733 64.828 63.100 -0.007 0.000 0.822 157 P CB -0.245 31.461 31.700 0.010 0.000 0.784 158 G N -0.151 108.646 108.800 -0.005 0.000 2.422 158 G HA2 -0.221 3.735 3.960 -0.007 0.000 0.218 158 G HA3 -0.221 3.735 3.960 -0.007 0.000 0.218 158 G C 1.406 176.318 174.900 0.019 0.000 1.146 158 G CA 0.467 45.570 45.100 0.006 0.000 0.769 158 G HN 0.137 nan 8.290 nan 0.000 0.547 159 I N 0.969 121.544 120.570 0.009 0.000 2.226 159 I HA -0.106 4.060 4.170 -0.007 0.000 0.245 159 I C 2.968 179.185 176.117 0.168 0.000 1.100 159 I CA 0.692 62.022 61.300 0.051 0.000 1.374 159 I CB -1.184 36.805 38.000 -0.017 0.000 1.057 159 I HN 0.033 nan 8.210 nan 0.000 0.413 160 V N 1.433 121.416 119.914 0.114 0.000 2.343 160 V HA -0.287 3.829 4.120 -0.007 0.000 0.247 160 V C 2.306 178.496 176.094 0.161 0.000 1.051 160 V CA 2.219 64.608 62.300 0.148 0.000 1.036 160 V CB -1.034 30.823 31.823 0.056 0.000 0.654 160 V HN 0.438 nan 8.190 nan 0.000 0.451 161 N N 0.220 118.978 118.700 0.096 0.000 2.244 161 N HA -0.172 4.564 4.740 -0.007 0.000 0.183 161 N C 1.465 177.021 175.510 0.077 0.000 1.016 161 N CA 1.426 54.522 53.050 0.076 0.000 0.866 161 N CB -0.162 38.351 38.487 0.044 0.000 0.980 161 N HN 0.441 nan 8.380 nan 0.000 0.430 162 D N -0.594 119.842 120.400 0.060 0.000 2.144 162 D HA -0.118 4.518 4.640 -0.007 0.000 0.200 162 D C 1.469 177.765 176.300 -0.008 0.000 0.978 162 D CA 0.821 54.817 54.000 -0.006 0.000 0.833 162 D CB -0.348 40.407 40.800 -0.074 0.000 0.961 162 D HN 0.308 nan 8.370 nan 0.000 0.470 163 F N 1.151 121.130 119.950 0.048 0.000 2.146 163 F HA -0.057 4.466 4.527 -0.006 0.000 0.298 163 F C 2.544 178.368 175.800 0.041 0.000 1.096 163 F CA 0.871 58.901 58.000 0.050 0.000 1.275 163 F CB -0.207 38.817 39.000 0.040 0.000 1.008 163 F HN -0.156 nan 8.300 nan 0.000 0.480 164 R N 0.274 120.909 120.500 0.224 0.000 2.083 164 R HA -0.249 4.087 4.340 -0.007 0.000 0.237 164 R C 2.248 178.604 176.300 0.093 0.000 1.137 164 R CA 1.937 58.120 56.100 0.138 0.000 0.951 164 R CB -0.424 29.936 30.300 0.100 0.000 0.851 164 R HN 0.227 nan 8.270 nan 0.000 0.434 165 Q N 0.284 120.127 119.800 0.072 0.000 2.124 165 Q HA -0.055 4.280 4.340 -0.007 0.000 0.202 165 Q C 1.793 177.818 176.000 0.041 0.000 0.977 165 Q CA 2.089 57.919 55.803 0.044 0.000 0.850 165 Q CB -0.270 28.491 28.738 0.037 0.000 0.901 165 Q HN 0.446 nan 8.270 nan 0.000 0.429 166 A N -0.685 122.165 122.820 0.050 0.000 1.933 166 A HA -0.106 4.209 4.320 -0.007 0.000 0.218 166 A C 2.241 179.845 177.584 0.034 0.000 1.175 166 A CA 1.565 53.626 52.037 0.039 0.000 0.628 166 A CB -0.704 18.308 19.000 0.020 0.000 0.814 166 A HN 0.271 nan 8.150 nan 0.000 0.444 167 V N -0.266 119.693 119.914 0.074 0.000 2.427 167 V HA -0.199 3.916 4.120 -0.007 0.000 0.248 167 V C 3.021 179.116 176.094 0.000 0.000 1.051 167 V CA 1.729 64.090 62.300 0.101 0.000 1.048 167 V CB -1.080 30.852 31.823 0.182 0.000 0.666 167 V HN 0.607 nan 8.190 nan 0.000 0.456 168 A N 0.575 123.378 122.820 -0.029 0.000 1.902 168 A HA -0.221 4.095 4.320 -0.007 0.000 0.217 168 A C 2.041 179.541 177.584 -0.141 0.000 1.181 168 A CA 2.026 53.988 52.037 -0.124 0.000 0.623 168 A CB -0.624 18.337 19.000 -0.064 0.000 0.818 168 A HN 0.592 nan 8.150 nan 0.000 0.443 169 N N 0.558 119.225 118.700 -0.055 0.000 2.188 169 N HA -0.072 4.664 4.740 -0.007 0.000 0.184 169 N C 1.825 177.331 175.510 -0.008 0.000 1.018 169 N CA 1.484 54.520 53.050 -0.022 0.000 0.858 169 N CB -0.613 37.890 38.487 0.027 0.000 0.989 169 N HN 0.472 nan 8.380 nan 0.000 0.426 170 A N 1.300 124.118 122.820 -0.004 0.000 1.933 170 A HA -0.145 4.171 4.320 -0.007 0.000 0.218 170 A C 2.272 179.891 177.584 0.057 0.000 1.175 170 A CA 1.347 53.460 52.037 0.126 0.000 0.628 170 A CB -0.487 18.550 19.000 0.062 0.000 0.814 170 A HN 0.253 nan 8.150 nan 0.000 0.444 171 R N -0.238 120.044 120.500 -0.363 0.000 2.073 171 R HA -0.187 4.149 4.340 -0.007 0.000 0.234 171 R C 2.212 178.331 176.300 -0.302 0.000 1.134 171 R CA 1.867 57.513 56.100 -0.756 0.000 0.952 171 R CB -0.317 29.132 30.300 -1.419 0.000 0.850 171 R HN 0.701 nan 8.270 nan 0.000 0.433 172 E N -0.264 119.810 120.200 -0.210 0.000 2.153 172 E HA -0.152 4.194 4.350 -0.007 0.000 0.194 172 E C 1.473 178.043 176.600 -0.050 0.000 0.988 172 E CA 1.070 57.405 56.400 -0.109 0.000 0.811 172 E CB -0.072 29.582 29.700 -0.076 0.000 0.746 172 E HN 0.493 nan 8.360 nan 0.000 0.466 173 A N 0.021 122.833 122.820 -0.014 0.000 2.209 173 A HA 0.142 4.457 4.320 -0.007 0.000 0.212 173 A C 1.757 179.251 177.584 -0.150 0.000 1.158 173 A CA 1.065 53.087 52.037 -0.023 0.000 0.742 173 A CB -0.544 18.505 19.000 0.082 0.000 0.790 173 A HN 0.516 nan 8.150 nan 0.000 0.472 174 G N -2.433 106.322 108.800 -0.075 0.000 2.141 174 G HA2 -0.226 3.730 3.960 -0.007 0.000 0.231 174 G HA3 -0.226 3.730 3.960 -0.007 0.000 0.231 174 G C -0.030 174.871 174.900 0.002 0.000 0.984 174 G CA -0.014 45.070 45.100 -0.027 0.000 0.660 174 G HN 0.282 nan 8.290 nan 0.000 0.525 175 F N 1.235 121.249 119.950 0.106 0.000 2.450 175 F HA 0.349 4.871 4.527 -0.007 0.000 0.339 175 F C 1.585 177.541 175.800 0.260 0.000 1.146 175 F CA 0.161 58.226 58.000 0.108 0.000 1.267 175 F CB 0.628 39.639 39.000 0.018 0.000 1.178 175 F HN -0.008 nan 8.300 nan 0.000 0.585 176 D N 1.502 122.125 120.400 0.372 0.000 2.240 176 D HA 0.122 4.757 4.640 -0.007 0.000 0.206 176 D C 0.318 176.651 176.300 0.054 0.000 0.963 176 D CA 1.163 55.293 54.000 0.216 0.000 0.863 176 D CB 0.477 41.361 40.800 0.141 0.000 0.973 176 D HN 0.219 nan 8.370 nan 0.000 0.501 177 L N -0.646 120.618 121.223 0.068 0.000 2.630 177 L HA 0.449 4.785 4.340 -0.007 0.000 0.258 177 L C -1.051 175.794 176.870 -0.043 0.000 1.072 177 L CA -0.966 53.816 54.840 -0.098 0.000 0.885 177 L CB 2.730 44.756 42.059 -0.054 0.000 1.502 177 L HN -0.391 nan 8.230 nan 0.000 0.406 178 V N 0.168 120.013 119.914 -0.115 0.000 2.789 178 V HA 0.437 4.553 4.120 -0.007 0.000 0.311 178 V C -0.951 175.044 176.094 -0.166 0.000 1.073 178 V CA -0.532 61.696 62.300 -0.121 0.000 0.921 178 V CB 2.127 33.939 31.823 -0.019 0.000 1.009 178 V HN 0.753 nan 8.190 nan 0.000 0.426 179 E N 3.558 123.673 120.200 -0.142 0.000 2.185 179 E HA 0.516 4.862 4.350 -0.007 0.000 0.261 179 E C -1.379 175.176 176.600 -0.074 0.000 0.879 179 E CA -0.637 55.689 56.400 -0.124 0.000 0.756 179 E CB 1.399 31.103 29.700 0.007 0.000 1.152 179 E HN 0.625 nan 8.360 nan 0.000 0.416 180 L N 4.226 125.406 121.223 -0.071 0.000 2.360 180 L HA 0.147 4.483 4.340 -0.007 0.000 0.276 180 L C 0.405 177.317 176.870 0.071 0.000 1.121 180 L CA -0.452 54.399 54.840 0.017 0.000 0.845 180 L CB 0.326 42.333 42.059 -0.087 0.000 1.143 180 L HN 0.522 nan 8.230 nan 0.000 0.452 181 H N 2.905 122.036 119.070 0.101 0.000 3.109 181 H HA 0.082 4.634 4.556 -0.006 0.000 0.266 181 H C 0.326 175.736 175.328 0.137 0.000 1.334 181 H CA -0.019 56.095 56.048 0.109 0.000 1.456 181 H CB 0.846 30.745 29.762 0.228 0.000 1.587 181 H HN 0.531 nan 8.280 nan 0.000 0.500 182 S N 2.984 118.830 115.700 0.244 0.000 2.561 182 S HA 0.574 5.040 4.470 -0.007 0.000 0.245 182 S C 0.052 174.659 174.600 0.011 0.000 1.001 182 S CA 0.052 58.323 58.200 0.118 0.000 1.002 182 S CB -0.496 62.703 63.200 -0.001 0.000 0.805 182 S HN 0.742 nan 8.310 nan 0.000 0.458 183 A N -0.041 122.847 122.820 0.113 0.000 2.486 183 A HA 0.728 5.044 4.320 -0.007 0.000 0.277 183 A C -0.040 177.564 177.584 0.033 0.000 1.282 183 A CA -0.563 51.318 52.037 -0.260 0.000 0.784 183 A CB 0.125 18.769 19.000 -0.593 0.000 1.350 183 A HN 0.680 nan 8.150 nan 0.000 0.454 184 H N -1.053 118.008 119.070 -0.015 0.000 2.776 184 H HA -0.208 4.343 4.556 -0.007 0.000 0.300 184 H C 1.245 176.546 175.328 -0.045 0.000 1.161 184 H CA 1.106 57.236 56.048 0.136 0.000 1.147 184 H CB -1.435 28.529 29.762 0.337 0.000 1.366 184 H HN 2.247 nan 8.280 nan 0.000 0.397 185 G N -1.796 107.227 108.800 0.372 0.000 2.148 185 G HA2 -0.371 3.584 3.960 -0.007 0.000 0.254 185 G HA3 -0.371 3.584 3.960 -0.007 0.000 0.254 185 G C 0.035 174.824 174.900 -0.185 0.000 0.981 185 G CA 0.610 45.715 45.100 0.009 0.000 0.670 185 G HN 0.523 nan 8.290 nan 0.000 0.528 186 Y N -1.318 119.094 120.300 0.186 0.000 2.314 186 Y HA 0.568 5.113 4.550 -0.009 0.000 0.359 186 Y C 1.832 177.818 175.900 0.143 0.000 1.360 186 Y CA -0.518 57.639 58.100 0.095 0.000 1.697 186 Y CB -0.294 38.158 38.460 -0.014 0.000 1.630 186 Y HN 0.027 nan 8.280 nan 0.000 0.583 187 L N 0.384 121.810 121.223 0.338 0.000 1.997 187 L HA -0.268 4.068 4.340 -0.007 0.000 0.216 187 L C 1.914 178.983 176.870 0.333 0.000 1.074 187 L CA 1.835 56.841 54.840 0.277 0.000 0.763 187 L CB -1.018 41.140 42.059 0.164 0.000 0.890 187 L HN 0.692 nan 8.230 nan 0.000 0.434 188 L N -1.642 119.759 121.223 0.297 0.000 2.042 188 L HA -0.288 4.048 4.340 -0.007 0.000 0.210 188 L C 2.611 179.664 176.870 0.304 0.000 1.076 188 L CA 1.813 56.789 54.840 0.227 0.000 0.749 188 L CB -0.863 41.270 42.059 0.124 0.000 0.893 188 L HN 0.509 nan 8.230 nan 0.000 0.432 189 H N -0.223 118.946 119.070 0.166 0.000 2.462 189 H HA -0.139 4.413 4.556 -0.007 0.000 0.292 189 H C 2.267 177.672 175.328 0.128 0.000 1.049 189 H CA 0.901 57.023 56.048 0.123 0.000 1.334 189 H CB 0.389 30.198 29.762 0.078 0.000 1.404 189 H HN 0.424 nan 8.280 nan 0.000 0.544 190 Q N -0.431 119.465 119.800 0.160 0.000 2.170 190 Q HA -0.147 4.188 4.340 -0.007 0.000 0.203 190 Q C 1.666 177.670 176.000 0.006 0.000 0.976 190 Q CA 1.474 57.288 55.803 0.017 0.000 0.858 190 Q CB 0.058 28.814 28.738 0.029 0.000 0.907 190 Q HN 0.436 nan 8.270 nan 0.000 0.433 191 F N -0.183 119.792 119.950 0.041 0.000 2.234 191 F HA -0.057 4.463 4.527 -0.011 0.000 0.296 191 F C 1.819 177.663 175.800 0.072 0.000 1.089 191 F CA 0.713 58.748 58.000 0.058 0.000 1.343 191 F CB -0.023 39.026 39.000 0.083 0.000 1.040 191 F HN -0.001 nan 8.300 nan 0.000 0.498 192 L N -1.117 120.276 121.223 0.283 0.000 2.131 192 L HA -0.135 4.201 4.340 -0.007 0.000 0.210 192 L C 1.265 178.220 176.870 0.142 0.000 1.092 192 L CA 0.700 55.677 54.840 0.229 0.000 0.759 192 L CB -0.470 41.769 42.059 0.299 0.000 0.903 192 L HN -0.020 nan 8.230 nan 0.000 0.435 193 S N -0.864 114.864 115.700 0.048 0.000 2.513 193 S HA 0.217 4.683 4.470 -0.007 0.000 0.276 193 S C -1.661 172.919 174.600 -0.033 0.000 1.254 193 S CA -1.518 56.667 58.200 -0.025 0.000 1.053 193 S CB 1.307 64.401 63.200 -0.178 0.000 0.958 193 S HN -0.130 nan 8.310 nan 0.000 0.491 194 P HA -0.075 nan 4.420 nan 0.000 0.220 194 P C 1.508 178.783 177.300 -0.042 0.000 1.148 194 P CA 0.891 63.977 63.100 -0.024 0.000 0.803 194 P CB 0.007 31.701 31.700 -0.010 0.000 0.782 195 S N -0.990 114.682 115.700 -0.047 0.000 2.423 195 S HA -0.091 4.375 4.470 -0.007 0.000 0.231 195 S C 1.757 176.314 174.600 -0.072 0.000 1.014 195 S CA 1.501 59.669 58.200 -0.052 0.000 0.965 195 S CB -1.190 61.982 63.200 -0.046 0.000 0.785 195 S HN 0.234 nan 8.310 nan 0.000 0.495 196 S N 0.025 115.668 115.700 -0.096 0.000 2.559 196 S HA 0.319 4.785 4.470 -0.007 0.000 0.226 196 S C 0.128 174.636 174.600 -0.154 0.000 1.000 196 S CA -0.586 57.543 58.200 -0.118 0.000 0.948 196 S CB -0.255 62.866 63.200 -0.132 0.000 0.870 196 S HN 0.414 nan 8.310 nan 0.000 0.497 197 N N 1.980 120.597 118.700 -0.138 0.000 2.524 197 N HA 0.320 5.056 4.740 -0.007 0.000 0.261 197 N C -0.635 174.811 175.510 -0.107 0.000 0.998 197 N CA -0.167 52.780 53.050 -0.172 0.000 0.915 197 N CB 1.492 39.889 38.487 -0.152 0.000 1.187 197 N HN 0.299 nan 8.380 nan 0.000 0.507 198 Q N 1.715 121.450 119.800 -0.108 0.000 2.157 198 Q HA 0.268 4.604 4.340 -0.007 0.000 0.229 198 Q C -0.184 175.784 176.000 -0.053 0.000 0.827 198 Q CA -0.317 55.446 55.803 -0.067 0.000 1.055 198 Q CB 0.965 29.668 28.738 -0.060 0.000 1.157 198 Q HN 0.343 nan 8.270 nan 0.000 0.482 199 R N 0.707 121.172 120.500 -0.058 0.000 2.734 199 R HA 0.035 4.371 4.340 -0.007 0.000 0.266 199 R C 1.083 177.389 176.300 0.010 0.000 1.044 199 R CA 0.883 56.972 56.100 -0.018 0.000 1.128 199 R CB 0.344 30.652 30.300 0.014 0.000 1.010 199 R HN 0.129 nan 8.270 nan 0.000 0.461 200 T N -3.241 111.326 114.554 0.021 0.000 3.085 200 T HA 0.041 4.387 4.350 -0.007 0.000 0.264 200 T C 0.134 174.856 174.700 0.038 0.000 1.019 200 T CA -0.435 61.678 62.100 0.021 0.000 0.910 200 T CB -0.153 68.721 68.868 0.011 0.000 1.059 200 T HN 0.647 nan 8.240 nan 0.000 0.542 201 D N 1.245 121.688 120.400 0.071 0.000 2.530 201 D HA 0.081 4.716 4.640 -0.007 0.000 0.282 201 D C 1.549 177.896 176.300 0.079 0.000 1.204 201 D CA -0.719 53.336 54.000 0.091 0.000 1.093 201 D CB 0.292 41.181 40.800 0.149 0.000 1.154 201 D HN 0.089 nan 8.370 nan 0.000 0.593 202 Q N -0.907 118.925 119.800 0.053 0.000 2.515 202 Q HA -0.125 4.210 4.340 -0.007 0.000 0.212 202 Q C 0.246 176.111 176.000 -0.224 0.000 0.970 202 Q CA 0.987 56.731 55.803 -0.099 0.000 0.941 202 Q CB -0.535 28.091 28.738 -0.187 0.000 0.998 202 Q HN 0.619 nan 8.270 nan 0.000 0.518 203 Y N 0.325 120.685 120.300 0.099 0.000 2.555 203 Y HA 0.482 5.030 4.550 -0.002 0.000 0.259 203 Y C 1.031 177.026 175.900 0.158 0.000 1.179 203 Y CA 0.039 58.243 58.100 0.175 0.000 1.230 203 Y CB 1.111 39.753 38.460 0.302 0.000 1.146 203 Y HN 0.177 nan 8.280 nan 0.000 0.526 204 G N -1.735 107.158 108.800 0.156 0.000 2.672 204 G HA2 0.541 4.497 3.960 -0.007 0.000 0.292 204 G HA3 0.541 4.497 3.960 -0.007 0.000 0.292 204 G C 0.100 175.019 174.900 0.031 0.000 1.375 204 G CA -0.183 44.966 45.100 0.081 0.000 0.890 204 G HN 0.346 nan 8.290 nan 0.000 0.476 205 G N 0.095 108.903 108.800 0.012 0.000 3.110 205 G HA2 0.102 4.058 3.960 -0.007 0.000 0.238 205 G HA3 0.102 4.058 3.960 -0.007 0.000 0.238 205 G C 0.979 175.868 174.900 -0.017 0.000 1.647 205 G CA 0.693 45.789 45.100 -0.007 0.000 1.146 205 G HN 2.288 nan 8.290 nan 0.000 0.545 206 S N 0.353 116.032 115.700 -0.035 0.000 2.580 206 S HA 0.422 4.888 4.470 -0.007 0.000 0.266 206 S C 1.529 176.085 174.600 -0.074 0.000 1.354 206 S CA 0.684 58.845 58.200 -0.065 0.000 1.008 206 S CB 1.651 64.797 63.200 -0.089 0.000 0.898 206 S HN 1.981 nan 8.310 nan 0.000 0.555 207 V N 1.342 121.179 119.914 -0.128 0.000 2.490 207 V HA -0.128 3.988 4.120 -0.007 0.000 0.250 207 V C 2.276 178.269 176.094 -0.169 0.000 1.061 207 V CA 2.406 64.627 62.300 -0.132 0.000 1.064 207 V CB -1.159 30.543 31.823 -0.202 0.000 0.670 207 V HN 0.949 nan 8.190 nan 0.000 0.461 208 E N 0.573 120.596 120.200 -0.296 0.000 2.077 208 E HA -0.178 4.167 4.350 -0.007 0.000 0.193 208 E C 2.044 178.630 176.600 -0.023 0.000 0.989 208 E CA 1.737 58.034 56.400 -0.172 0.000 0.800 208 E CB -0.303 29.296 29.700 -0.169 0.000 0.746 208 E HN 0.593 nan 8.360 nan 0.000 0.452 209 N N 0.159 118.831 118.700 -0.047 0.000 2.216 209 N HA -0.047 4.689 4.740 -0.007 0.000 0.183 209 N C 1.510 177.056 175.510 0.059 0.000 1.017 209 N CA 0.799 53.826 53.050 -0.038 0.000 0.861 209 N CB -0.061 38.404 38.487 -0.036 0.000 0.986 209 N HN 0.076 nan 8.380 nan 0.000 0.428 210 R N 0.264 120.818 120.500 0.090 0.000 2.115 210 R HA 0.095 4.430 4.340 -0.007 0.000 0.230 210 R C 1.546 177.972 176.300 0.211 0.000 1.111 210 R CA 1.158 57.362 56.100 0.172 0.000 0.976 210 R CB -0.090 30.283 30.300 0.121 0.000 0.870 210 R HN 0.149 nan 8.270 nan 0.000 0.445 211 A N 0.512 123.439 122.820 0.178 0.000 2.275 211 A HA 0.028 4.344 4.320 -0.007 0.000 0.212 211 A C 1.874 179.538 177.584 0.133 0.000 1.201 211 A CA -0.065 52.083 52.037 0.186 0.000 0.843 211 A CB -0.184 18.986 19.000 0.284 0.000 0.873 211 A HN 0.152 nan 8.150 nan 0.000 0.492 212 R N -0.453 120.110 120.500 0.105 0.000 2.096 212 R HA -0.192 4.144 4.340 -0.007 0.000 0.240 212 R C 1.980 178.338 176.300 0.095 0.000 1.139 212 R CA 1.996 58.117 56.100 0.036 0.000 0.952 212 R CB -0.409 29.784 30.300 -0.179 0.000 0.854 212 R HN 0.452 nan 8.270 nan 0.000 0.436 213 L N 0.446 121.765 121.223 0.160 0.000 1.994 213 L HA -0.144 4.192 4.340 -0.007 0.000 0.208 213 L C 2.272 179.088 176.870 -0.090 0.000 1.071 213 L CA 1.729 56.570 54.840 0.002 0.000 0.745 213 L CB -0.811 41.020 42.059 -0.380 0.000 0.892 213 L HN 0.121 nan 8.230 nan 0.000 0.431 214 V N -0.518 119.351 119.914 -0.075 0.000 2.392 214 V HA -0.268 3.848 4.120 -0.007 0.000 0.249 214 V C 2.457 178.489 176.094 -0.104 0.000 1.059 214 V CA 2.126 64.354 62.300 -0.120 0.000 1.051 214 V CB -0.242 31.545 31.823 -0.060 0.000 0.658 214 V HN 0.520 nan 8.190 nan 0.000 0.455 215 L N -0.439 120.758 121.223 -0.043 0.000 2.156 215 L HA -0.113 4.223 4.340 -0.007 0.000 0.208 215 L C 2.576 179.423 176.870 -0.038 0.000 1.095 215 L CA 1.690 56.506 54.840 -0.039 0.000 0.770 215 L CB -0.555 41.497 42.059 -0.013 0.000 0.914 215 L HN 0.398 nan 8.230 nan 0.000 0.439 216 E N -0.359 119.827 120.200 -0.024 0.000 2.106 216 E HA -0.169 4.177 4.350 -0.007 0.000 0.192 216 E C 2.289 178.863 176.600 -0.043 0.000 0.984 216 E CA 1.073 57.468 56.400 -0.010 0.000 0.806 216 E CB 0.008 29.728 29.700 0.034 0.000 0.750 216 E HN 0.264 nan 8.360 nan 0.000 0.458 217 V N 0.911 120.759 119.914 -0.110 0.000 2.307 217 V HA -0.219 3.897 4.120 -0.007 0.000 0.245 217 V C 2.346 178.361 176.094 -0.132 0.000 1.045 217 V CA 1.214 63.408 62.300 -0.176 0.000 1.024 217 V CB -0.283 31.256 31.823 -0.473 0.000 0.651 217 V HN 0.125 nan 8.190 nan 0.000 0.449 218 V N 0.233 120.070 119.914 -0.128 0.000 2.287 218 V HA -0.283 3.833 4.120 -0.007 0.000 0.248 218 V C 2.310 178.377 176.094 -0.046 0.000 1.053 218 V CA 2.293 64.539 62.300 -0.089 0.000 1.027 218 V CB -0.702 31.072 31.823 -0.081 0.000 0.646 218 V HN 0.571 nan 8.190 nan 0.000 0.447 219 D N 0.224 120.605 120.400 -0.033 0.000 2.117 219 D HA -0.124 4.512 4.640 -0.007 0.000 0.197 219 D C 2.230 178.533 176.300 0.005 0.000 0.987 219 D CA 1.651 55.644 54.000 -0.012 0.000 0.829 219 D CB -0.280 40.516 40.800 -0.007 0.000 0.961 219 D HN 0.453 nan 8.370 nan 0.000 0.460 220 A N 0.851 123.676 122.820 0.008 0.000 1.902 220 A HA -0.142 4.174 4.320 -0.007 0.000 0.217 220 A C 2.481 180.097 177.584 0.052 0.000 1.181 220 A CA 2.075 54.132 52.037 0.033 0.000 0.623 220 A CB -0.764 18.262 19.000 0.043 0.000 0.818 220 A HN 0.242 nan 8.150 nan 0.000 0.443 221 V N -3.380 116.563 119.914 0.048 0.000 2.719 221 V HA -0.166 3.949 4.120 -0.007 0.000 0.252 221 V C 2.229 178.376 176.094 0.088 0.000 1.065 221 V CA 1.587 63.938 62.300 0.084 0.000 1.086 221 V CB -1.586 30.283 31.823 0.077 0.000 0.700 221 V HN 0.519 nan 8.190 nan 0.000 0.467 222 C N 1.231 120.555 119.300 0.040 0.000 2.440 222 C HA -0.090 4.366 4.460 -0.007 0.000 0.278 222 C C 2.814 177.838 174.990 0.058 0.000 1.295 222 C CA 1.653 60.687 59.018 0.028 0.000 1.738 222 C CB -1.559 26.178 27.740 -0.005 0.000 1.987 222 C HN 0.801 nan 8.230 nan 0.000 0.492 223 N N 0.992 119.724 118.700 0.053 0.000 2.216 223 N HA -0.148 4.588 4.740 -0.007 0.000 0.183 223 N C 1.747 177.306 175.510 0.083 0.000 1.017 223 N CA 1.602 54.685 53.050 0.056 0.000 0.861 223 N CB -0.257 38.254 38.487 0.040 0.000 0.986 223 N HN 0.498 nan 8.380 nan 0.000 0.428 224 E N -0.163 120.096 120.200 0.099 0.000 2.051 224 E HA -0.130 4.216 4.350 -0.007 0.000 0.192 224 E C 1.220 177.921 176.600 0.168 0.000 0.991 224 E CA 1.279 57.743 56.400 0.106 0.000 0.799 224 E CB -0.288 29.473 29.700 0.102 0.000 0.748 224 E HN 0.434 nan 8.360 nan 0.000 0.449 225 W N -0.458 120.844 121.300 0.003 0.000 4.432 225 W HA 0.545 5.201 4.660 -0.007 0.000 0.381 225 W C -0.131 176.384 176.519 -0.005 0.000 3.372 225 W CA 0.466 57.812 57.345 0.001 0.000 1.285 225 W CB -0.009 29.451 29.460 -0.001 0.000 2.109 225 W HN -0.057 nan 8.180 nan 0.000 0.373 226 S N -0.920 114.870 115.700 0.151 0.000 2.537 226 S HA 0.511 4.977 4.470 -0.007 0.000 0.271 226 S C 0.340 174.853 174.600 -0.146 0.000 1.148 226 S CA 0.031 58.206 58.200 -0.042 0.000 0.868 226 S CB 1.170 64.305 63.200 -0.108 0.000 1.115 226 S HN 0.532 nan 8.310 nan 0.000 0.461 227 A N 2.321 125.084 122.820 -0.096 0.000 1.978 227 A HA -0.102 4.214 4.320 -0.007 0.000 0.220 227 A C 1.435 178.927 177.584 -0.153 0.000 1.170 227 A CA 2.242 54.216 52.037 -0.105 0.000 0.636 227 A CB -0.807 18.150 19.000 -0.072 0.000 0.810 227 A HN 0.942 nan 8.150 nan 0.000 0.448 228 D N -1.544 118.751 120.400 -0.175 0.000 2.352 228 D HA -0.055 4.581 4.640 -0.007 0.000 0.232 228 D C 1.262 177.394 176.300 -0.280 0.000 1.055 228 D CA 0.268 54.160 54.000 -0.180 0.000 0.891 228 D CB -0.201 40.515 40.800 -0.139 0.000 0.897 228 D HN 0.310 nan 8.370 nan 0.000 0.529 229 R N -0.103 120.144 120.500 -0.423 0.000 2.437 229 R HA 0.235 4.571 4.340 -0.007 0.000 0.257 229 R C -0.013 176.021 176.300 -0.444 0.000 0.927 229 R CA -0.283 55.432 56.100 -0.642 0.000 1.078 229 R CB 1.017 30.456 30.300 -1.435 0.000 1.161 229 R HN 0.184 nan 8.270 nan 0.000 0.529 230 I N 0.698 121.078 120.570 -0.315 0.000 2.354 230 I HA 0.416 4.581 4.170 -0.007 0.000 0.292 230 I C 0.700 176.576 176.117 -0.402 0.000 0.989 230 I CA -0.755 60.378 61.300 -0.278 0.000 1.188 230 I CB 1.153 39.048 38.000 -0.175 0.000 1.342 230 I HN -0.058 nan 8.210 nan 0.000 0.457 231 G N 5.981 114.415 108.800 -0.611 0.000 2.537 231 G HA2 0.819 4.775 3.960 -0.007 0.000 0.308 231 G HA3 0.819 4.775 3.960 -0.007 0.000 0.308 231 G C -1.445 173.101 174.900 -0.590 0.000 1.237 231 G CA -0.567 43.831 45.100 -1.170 0.000 0.968 231 G HN 0.539 nan 8.290 nan 0.000 0.481 232 I N -0.353 119.970 120.570 -0.412 0.000 2.692 232 I HA 0.595 4.761 4.170 -0.007 0.000 0.293 232 I C -0.903 175.175 176.117 -0.064 0.000 1.200 232 I CA -1.062 60.130 61.300 -0.180 0.000 1.036 232 I CB 2.196 40.099 38.000 -0.163 0.000 1.258 232 I HN 0.504 nan 8.210 nan 0.000 0.421 233 R N 6.659 127.104 120.500 -0.091 0.000 2.393 233 R HA 0.769 5.105 4.340 -0.007 0.000 0.310 233 R C -1.466 174.709 176.300 -0.208 0.000 0.968 233 R CA -0.538 55.454 56.100 -0.180 0.000 0.867 233 R CB 1.702 31.762 30.300 -0.402 0.000 1.124 233 R HN 0.514 nan 8.270 nan 0.000 0.450 234 V N 0.414 120.193 119.914 -0.225 0.000 3.040 234 V HA 0.692 4.807 4.120 -0.007 0.000 0.312 234 V C -0.572 175.331 176.094 -0.319 0.000 1.115 234 V CA -0.758 61.391 62.300 -0.251 0.000 0.998 234 V CB 2.188 33.923 31.823 -0.147 0.000 1.042 234 V HN 0.833 nan 8.190 nan 0.000 0.433 235 S N 0.652 116.065 115.700 -0.479 0.000 2.235 235 S HA 0.479 4.945 4.470 -0.007 0.000 0.152 235 S C -1.908 172.470 174.600 -0.369 0.000 1.649 235 S CA -0.623 57.208 58.200 -0.615 0.000 1.277 235 S CB 1.120 63.452 63.200 -1.446 0.000 1.299 235 S HN 0.792 nan 8.310 nan 0.000 0.388 236 P HA 0.233 nan 4.420 nan 0.000 0.241 236 P C -0.211 177.182 177.300 0.155 0.000 1.191 236 P CA 0.181 63.332 63.100 0.086 0.000 0.771 236 P CB 0.160 31.919 31.700 0.098 0.000 0.929 237 I N 0.104 120.820 120.570 0.243 0.000 2.418 237 I HA 0.532 4.698 4.170 -0.007 0.000 0.287 237 I C 0.998 177.341 176.117 0.376 0.000 1.008 237 I CA -0.058 61.339 61.300 0.163 0.000 1.104 237 I CB 0.639 38.583 38.000 -0.092 0.000 1.264 237 I HN 0.158 nan 8.210 nan 0.000 0.438 238 G N 5.377 114.316 108.800 0.232 0.000 2.526 238 G HA2 -0.108 3.848 3.960 -0.007 0.000 0.250 238 G HA3 -0.108 3.848 3.960 -0.007 0.000 0.250 238 G C -0.668 174.334 174.900 0.170 0.000 1.289 238 G CA -0.850 44.333 45.100 0.139 0.000 0.947 238 G HN 0.550 nan 8.290 nan 0.000 0.517 239 T N 0.513 115.010 114.554 -0.096 0.000 2.829 239 T HA 0.687 5.033 4.350 -0.007 0.000 0.280 239 T C -1.125 173.405 174.700 -0.283 0.000 0.999 239 T CA -0.063 62.029 62.100 -0.014 0.000 0.983 239 T CB 1.186 70.034 68.868 -0.034 0.000 0.968 239 T HN 0.593 nan 8.240 nan 0.000 0.446 240 F N 1.785 121.818 119.950 0.139 0.000 2.536 240 F HA 0.382 4.904 4.527 -0.007 0.000 0.322 240 F C 0.789 176.636 175.800 0.077 0.000 1.144 240 F CA -0.959 57.123 58.000 0.136 0.000 0.924 240 F CB 1.622 40.778 39.000 0.260 0.000 1.181 240 F HN 0.561 nan 8.300 nan 0.000 0.438 241 Q N 2.570 122.462 119.800 0.154 0.000 2.435 241 Q HA -0.372 3.964 4.340 -0.007 0.000 0.312 241 Q C 0.537 176.564 176.000 0.046 0.000 1.333 241 Q CA 1.053 56.906 55.803 0.083 0.000 0.883 241 Q CB -1.211 27.563 28.738 0.061 0.000 1.170 241 Q HN 0.930 nan 8.270 nan 0.000 0.443 242 N N -2.213 116.510 118.700 0.037 0.000 2.965 242 N HA -0.203 4.533 4.740 -0.007 0.000 0.232 242 N C -0.537 174.976 175.510 0.006 0.000 0.913 242 N CA 1.286 54.343 53.050 0.012 0.000 0.981 242 N CB -0.923 37.562 38.487 -0.002 0.000 1.077 242 N HN 0.612 nan 8.380 nan 0.000 0.589 243 V N -0.259 119.673 119.914 0.030 0.000 2.328 243 V HA 0.704 4.819 4.120 -0.007 0.000 0.278 243 V C 0.394 176.523 176.094 0.057 0.000 1.021 243 V CA -0.256 62.026 62.300 -0.031 0.000 0.838 243 V CB 1.054 32.770 31.823 -0.180 0.000 0.999 243 V HN 0.316 nan 8.190 nan 0.000 0.447 244 D N 3.783 124.204 120.400 0.034 0.000 2.478 244 D HA 0.285 4.921 4.640 -0.007 0.000 0.274 244 D C 0.318 176.685 176.300 0.113 0.000 1.234 244 D CA -0.750 53.310 54.000 0.100 0.000 1.069 244 D CB 0.466 41.297 40.800 0.050 0.000 1.113 244 D HN 0.377 nan 8.370 nan 0.000 0.571 245 N N -0.946 117.840 118.700 0.144 0.000 2.282 245 N HA 0.310 5.046 4.740 -0.007 0.000 0.240 245 N C 0.259 175.819 175.510 0.082 0.000 1.182 245 N CA 0.384 53.526 53.050 0.153 0.000 0.874 245 N CB 0.851 39.463 38.487 0.208 0.000 1.126 245 N HN 0.743 nan 8.380 nan 0.000 0.516 246 G N 2.324 111.152 108.800 0.047 0.000 2.796 246 G HA2 -0.194 3.762 3.960 -0.007 0.000 0.571 246 G HA3 -0.194 3.762 3.960 -0.007 0.000 0.571 246 G C -1.998 172.912 174.900 0.017 0.000 1.370 246 G CA -0.626 44.489 45.100 0.025 0.000 0.856 246 G HN 0.062 nan 8.290 nan 0.000 0.538 247 P HA 0.070 nan 4.420 nan 0.000 0.245 247 P C 0.451 177.749 177.300 -0.003 0.000 1.212 247 P CA 0.880 63.979 63.100 -0.001 0.000 0.774 247 P CB -0.007 31.691 31.700 -0.004 0.000 0.999 248 N N -0.003 118.699 118.700 0.003 0.000 2.622 248 N HA 0.024 4.760 4.740 -0.007 0.000 0.304 248 N C 1.103 176.621 175.510 0.012 0.000 1.844 248 N CA -0.270 52.782 53.050 0.003 0.000 0.886 248 N CB 0.310 38.800 38.487 0.005 0.000 1.366 248 N HN 0.172 nan 8.380 nan 0.000 0.491 249 E N 0.675 120.876 120.200 0.003 0.000 2.085 249 E HA -0.332 4.013 4.350 -0.007 0.000 0.194 249 E C 1.443 178.036 176.600 -0.010 0.000 0.994 249 E CA 1.219 57.624 56.400 0.008 0.000 0.801 249 E CB 0.044 29.741 29.700 -0.004 0.000 0.743 249 E HN 0.557 nan 8.360 nan 0.000 0.453 250 E N 1.185 121.345 120.200 -0.066 0.000 2.031 250 E HA -0.210 4.136 4.350 -0.007 0.000 0.193 250 E C 2.170 178.836 176.600 0.110 0.000 0.994 250 E CA 1.280 57.651 56.400 -0.049 0.000 0.800 250 E CB -0.232 29.406 29.700 -0.104 0.000 0.752 250 E HN 0.355 nan 8.360 nan 0.000 0.447 251 A N 1.082 123.949 122.820 0.078 0.000 1.902 251 A HA -0.214 4.102 4.320 -0.007 0.000 0.217 251 A C 1.840 179.504 177.584 0.133 0.000 1.181 251 A CA 1.938 54.035 52.037 0.100 0.000 0.623 251 A CB -0.617 18.419 19.000 0.061 0.000 0.818 251 A HN 0.310 nan 8.150 nan 0.000 0.443 252 D N -0.029 120.438 120.400 0.112 0.000 2.144 252 D HA -0.012 4.624 4.640 -0.007 0.000 0.199 252 D C 2.185 178.607 176.300 0.202 0.000 0.984 252 D CA 1.389 55.477 54.000 0.147 0.000 0.834 252 D CB -0.356 40.505 40.800 0.102 0.000 0.955 252 D HN 0.429 nan 8.370 nan 0.000 0.465 253 A N 0.500 123.424 122.820 0.173 0.000 1.898 253 A HA -0.096 4.219 4.320 -0.007 0.000 0.216 253 A C 2.314 179.997 177.584 0.165 0.000 1.181 253 A CA 0.830 52.977 52.037 0.184 0.000 0.620 253 A CB -0.708 18.442 19.000 0.251 0.000 0.819 253 A HN 0.214 nan 8.150 nan 0.000 0.442 254 L N -1.914 119.418 121.223 0.181 0.000 2.141 254 L HA -0.172 4.164 4.340 -0.007 0.000 0.209 254 L C 2.592 179.523 176.870 0.103 0.000 1.094 254 L CA 1.637 56.547 54.840 0.115 0.000 0.763 254 L CB -0.696 41.434 42.059 0.118 0.000 0.908 254 L HN 0.626 nan 8.230 nan 0.000 0.437 255 Y N 0.678 121.010 120.300 0.054 0.000 2.114 255 Y HA -0.260 4.285 4.550 -0.008 0.000 0.284 255 Y C 2.425 178.351 175.900 0.042 0.000 1.143 255 Y CA 1.448 59.575 58.100 0.043 0.000 1.135 255 Y CB -0.260 38.223 38.460 0.039 0.000 0.980 255 Y HN -0.026 nan 8.280 nan 0.000 0.499 256 L N -0.104 121.085 121.223 -0.057 0.000 2.012 256 L HA -0.245 4.091 4.340 -0.007 0.000 0.210 256 L C 2.377 179.159 176.870 -0.146 0.000 1.073 256 L CA 1.991 56.751 54.840 -0.133 0.000 0.748 256 L CB -0.504 41.582 42.059 0.045 0.000 0.891 256 L HN 0.393 nan 8.230 nan 0.000 0.431 257 I N -0.382 120.147 120.570 -0.069 0.000 2.226 257 I HA -0.317 3.849 4.170 -0.007 0.000 0.245 257 I C 2.394 178.512 176.117 0.001 0.000 1.100 257 I CA 1.291 62.565 61.300 -0.043 0.000 1.374 257 I CB -0.297 37.679 38.000 -0.040 0.000 1.057 257 I HN 0.320 nan 8.210 nan 0.000 0.413 258 E N 0.461 120.631 120.200 -0.051 0.000 2.110 258 E HA -0.210 4.136 4.350 -0.007 0.000 0.193 258 E C 2.108 178.660 176.600 -0.080 0.000 0.988 258 E CA 0.902 57.282 56.400 -0.034 0.000 0.804 258 E CB 0.011 29.682 29.700 -0.048 0.000 0.745 258 E HN 0.403 nan 8.360 nan 0.000 0.458 259 E N 0.662 120.727 120.200 -0.225 0.000 2.072 259 E HA -0.139 4.207 4.350 -0.007 0.000 0.191 259 E C 2.274 178.825 176.600 -0.082 0.000 0.985 259 E CA 0.637 56.908 56.400 -0.214 0.000 0.801 259 E CB -0.146 29.323 29.700 -0.385 0.000 0.750 259 E HN 0.310 nan 8.360 nan 0.000 0.452 260 L N 0.460 121.659 121.223 -0.039 0.000 2.083 260 L HA -0.144 4.192 4.340 -0.007 0.000 0.209 260 L C 2.530 179.494 176.870 0.157 0.000 1.083 260 L CA 1.080 55.950 54.840 0.049 0.000 0.752 260 L CB -0.526 41.559 42.059 0.043 0.000 0.899 260 L HN 0.051 nan 8.230 nan 0.000 0.433 261 A N 0.163 123.108 122.820 0.209 0.000 1.978 261 A HA -0.221 4.095 4.320 -0.007 0.000 0.220 261 A C 2.275 179.874 177.584 0.024 0.000 1.170 261 A CA 1.583 53.716 52.037 0.160 0.000 0.636 261 A CB -0.359 18.767 19.000 0.210 0.000 0.810 261 A HN 0.346 nan 8.150 nan 0.000 0.448 262 K N -0.923 119.482 120.400 0.007 0.000 2.209 262 K HA -0.120 4.196 4.320 -0.007 0.000 0.204 262 K C 1.812 178.388 176.600 -0.039 0.000 1.048 262 K CA 1.323 57.591 56.287 -0.032 0.000 0.940 262 K CB -0.093 32.387 32.500 -0.034 0.000 0.729 262 K HN 0.223 nan 8.250 nan 0.000 0.451 263 R N -0.296 120.191 120.500 -0.021 0.000 2.297 263 R HA 0.056 4.392 4.340 -0.007 0.000 0.197 263 R C 0.781 177.056 176.300 -0.042 0.000 0.943 263 R CA 0.591 56.675 56.100 -0.027 0.000 1.038 263 R CB 0.005 30.295 30.300 -0.017 0.000 0.957 263 R HN 0.330 nan 8.270 nan 0.000 0.484 264 G N 1.919 110.683 108.800 -0.060 0.000 2.323 264 G HA2 -0.293 3.663 3.960 -0.007 0.000 0.292 264 G HA3 -0.293 3.663 3.960 -0.007 0.000 0.292 264 G C 0.329 175.183 174.900 -0.077 0.000 1.040 264 G CA 0.606 45.645 45.100 -0.102 0.000 0.942 264 G HN 0.485 nan 8.290 nan 0.000 0.506 265 I N -3.210 117.351 120.570 -0.015 0.000 3.004 265 I HA 0.633 4.798 4.170 -0.007 0.000 0.287 265 I C 1.630 177.768 176.117 0.034 0.000 1.144 265 I CA -0.292 61.008 61.300 0.001 0.000 1.353 265 I CB 0.451 38.467 38.000 0.027 0.000 1.417 265 I HN 0.143 nan 8.210 nan 0.000 0.602 266 A N 3.268 126.077 122.820 -0.019 0.000 1.883 266 A HA -0.024 4.292 4.320 -0.007 0.000 0.217 266 A C 0.699 178.442 177.584 0.264 0.000 1.186 266 A CA 1.973 54.037 52.037 0.046 0.000 0.624 266 A CB -0.687 18.299 19.000 -0.022 0.000 0.822 266 A HN 0.957 nan 8.150 nan 0.000 0.444 267 Y N -4.534 115.883 120.300 0.194 0.000 2.656 267 Y HA 0.657 5.203 4.550 -0.007 0.000 0.334 267 Y C -1.454 174.453 175.900 0.013 0.000 1.179 267 Y CA -2.415 55.819 58.100 0.223 0.000 1.050 267 Y CB 0.713 39.231 38.460 0.097 0.000 1.308 267 Y HN 0.151 nan 8.280 nan 0.000 0.456 268 L N 3.040 124.308 121.223 0.075 0.000 2.319 268 L HA 0.503 4.839 4.340 -0.007 0.000 0.281 268 L C -1.441 175.462 176.870 0.054 0.000 1.005 268 L CA -0.372 54.296 54.840 -0.287 0.000 0.828 268 L CB 1.112 42.538 42.059 -1.056 0.000 1.227 268 L HN 0.934 nan 8.230 nan 0.000 0.415 269 H N 6.329 125.421 119.070 0.037 0.000 2.581 269 H HA 0.475 5.027 4.556 -0.007 0.000 0.308 269 H C -0.994 174.292 175.328 -0.070 0.000 1.040 269 H CA -1.050 54.994 56.048 -0.007 0.000 1.231 269 H CB 0.922 30.734 29.762 0.084 0.000 1.396 269 H HN 0.510 nan 8.280 nan 0.000 0.467 270 M N 4.043 123.752 119.600 0.182 0.000 2.061 270 M HA 0.090 4.566 4.480 -0.007 0.000 0.346 270 M C 0.056 176.396 176.300 0.067 0.000 1.112 270 M CA -0.261 55.097 55.300 0.096 0.000 1.021 270 M CB 1.093 33.789 32.600 0.161 0.000 1.530 270 M HN 0.435 nan 8.290 nan 0.000 0.437 271 S N 2.840 118.524 115.700 -0.027 0.000 2.416 271 S HA 0.198 4.664 4.470 -0.007 0.000 0.287 271 S C 0.942 175.647 174.600 0.174 0.000 1.139 271 S CA -0.358 57.873 58.200 0.051 0.000 1.058 271 S CB 0.354 63.592 63.200 0.063 0.000 0.967 271 S HN 0.677 nan 8.310 nan 0.000 0.495 272 E N 2.554 122.833 120.200 0.132 0.000 2.230 272 E HA 0.049 4.395 4.350 -0.007 0.000 0.192 272 E C 0.599 177.378 176.600 0.297 0.000 0.987 272 E CA 0.542 56.966 56.400 0.039 0.000 0.841 272 E CB 0.327 29.776 29.700 -0.418 0.000 0.783 272 E HN 0.792 nan 8.360 nan 0.000 0.481 273 T N -0.752 114.002 114.554 0.334 0.000 2.868 273 T HA 0.209 4.555 4.350 -0.007 0.000 0.306 273 T C -0.877 173.968 174.700 0.242 0.000 1.224 273 T CA -1.221 61.000 62.100 0.201 0.000 1.012 273 T CB 2.231 71.145 68.868 0.077 0.000 1.221 273 T HN -0.028 nan 8.240 nan 0.000 0.499 274 D N 1.271 121.618 120.400 -0.089 0.000 2.451 274 D HA 0.237 4.873 4.640 -0.007 0.000 0.259 274 D C 1.449 177.757 176.300 0.014 0.000 1.201 274 D CA -0.933 53.045 54.000 -0.037 0.000 1.028 274 D CB 0.837 41.487 40.800 -0.251 0.000 1.095 274 D HN 0.520 nan 8.370 nan 0.000 0.539 275 L N -0.265 120.984 121.223 0.044 0.000 2.127 275 L HA -0.103 4.233 4.340 -0.007 0.000 0.211 275 L C 1.738 178.637 176.870 0.048 0.000 1.089 275 L CA 1.399 56.284 54.840 0.074 0.000 0.757 275 L CB -0.680 41.447 42.059 0.113 0.000 0.899 275 L HN 0.464 nan 8.230 nan 0.000 0.434 276 A N -0.189 122.638 122.820 0.013 0.000 2.336 276 A HA 0.511 4.827 4.320 -0.007 0.000 0.278 276 A C 0.800 178.372 177.584 -0.021 0.000 1.371 276 A CA 0.118 52.155 52.037 0.001 0.000 0.842 276 A CB -0.562 18.432 19.000 -0.010 0.000 1.363 276 A HN 0.209 nan 8.150 nan 0.000 0.517 277 G N -2.052 106.734 108.800 -0.022 0.000 2.760 277 G HA2 0.500 4.456 3.960 -0.007 0.000 0.236 277 G HA3 0.500 4.456 3.960 -0.007 0.000 0.236 277 G C 0.271 175.138 174.900 -0.055 0.000 1.243 277 G CA 0.449 45.533 45.100 -0.027 0.000 0.850 277 G HN 1.750 nan 8.290 nan 0.000 0.595 278 G N -0.038 108.740 108.800 -0.036 0.000 2.682 278 G HA2 0.425 4.381 3.960 -0.007 0.000 0.300 278 G HA3 0.425 4.381 3.960 -0.007 0.000 0.300 278 G C -0.941 173.963 174.900 0.007 0.000 1.396 278 G CA -0.920 44.157 45.100 -0.039 0.000 1.104 278 G HN 0.548 nan 8.290 nan 0.000 0.587 279 K N 2.280 122.693 120.400 0.021 0.000 2.436 279 K HA 0.384 4.700 4.320 -0.007 0.000 0.282 279 K C -1.952 174.711 176.600 0.106 0.000 1.044 279 K CA -0.901 55.412 56.287 0.044 0.000 1.028 279 K CB 0.372 32.888 32.500 0.027 0.000 0.919 279 K HN 0.274 nan 8.250 nan 0.000 0.474 280 P HA -0.034 nan 4.420 nan 0.000 0.268 280 P C -0.773 176.674 177.300 0.246 0.000 1.205 280 P CA -0.101 63.073 63.100 0.124 0.000 0.771 280 P CB 0.281 32.015 31.700 0.056 0.000 0.858 281 Y N 0.854 121.191 120.300 0.062 0.000 2.511 281 Y HA 0.116 4.662 4.550 -0.007 0.000 0.332 281 Y C 1.435 177.403 175.900 0.112 0.000 1.177 281 Y CA -0.639 57.536 58.100 0.125 0.000 1.422 281 Y CB -0.074 38.520 38.460 0.225 0.000 1.271 281 Y HN 0.309 nan 8.280 nan 0.000 0.550 282 S N 1.580 117.422 115.700 0.237 0.000 2.601 282 S HA 0.167 4.633 4.470 -0.007 0.000 0.271 282 S C 0.966 175.680 174.600 0.189 0.000 1.305 282 S CA -0.711 57.587 58.200 0.164 0.000 1.022 282 S CB 1.146 64.413 63.200 0.112 0.000 0.940 282 S HN 0.767 nan 8.310 nan 0.000 0.525 283 E N 1.283 121.557 120.200 0.123 0.000 2.153 283 E HA -0.129 4.217 4.350 -0.007 0.000 0.194 283 E C 2.208 178.859 176.600 0.085 0.000 0.988 283 E CA 1.083 57.541 56.400 0.097 0.000 0.811 283 E CB -0.355 29.381 29.700 0.060 0.000 0.746 283 E HN 0.851 nan 8.360 nan 0.000 0.466 284 A N 0.687 123.562 122.820 0.092 0.000 1.902 284 A HA -0.194 4.122 4.320 -0.007 0.000 0.217 284 A C 1.921 179.565 177.584 0.100 0.000 1.181 284 A CA 1.074 53.158 52.037 0.079 0.000 0.623 284 A CB -0.665 18.382 19.000 0.078 0.000 0.818 284 A HN 0.388 nan 8.150 nan 0.000 0.443 285 F N 0.768 120.712 119.950 -0.010 0.000 2.146 285 F HA -0.105 4.418 4.527 -0.007 0.000 0.298 285 F C 2.339 178.131 175.800 -0.014 0.000 1.096 285 F CA 1.600 59.573 58.000 -0.045 0.000 1.275 285 F CB -0.308 38.613 39.000 -0.131 0.000 1.008 285 F HN 0.111 nan 8.300 nan 0.000 0.480 286 R N -0.175 120.298 120.500 -0.045 0.000 2.105 286 R HA -0.175 4.160 4.340 -0.007 0.000 0.239 286 R C 2.255 178.472 176.300 -0.138 0.000 1.135 286 R CA 1.511 57.557 56.100 -0.091 0.000 0.967 286 R CB -0.493 29.856 30.300 0.082 0.000 0.861 286 R HN 0.403 nan 8.270 nan 0.000 0.442 287 Q N 0.708 120.460 119.800 -0.080 0.000 2.079 287 Q HA -0.128 4.208 4.340 -0.007 0.000 0.200 287 Q C 1.906 177.840 176.000 -0.110 0.000 0.974 287 Q CA 1.347 57.108 55.803 -0.069 0.000 0.840 287 Q CB -0.021 28.701 28.738 -0.026 0.000 0.898 287 Q HN 0.355 nan 8.270 nan 0.000 0.430 288 K N -0.032 120.279 120.400 -0.149 0.000 2.097 288 K HA -0.085 4.231 4.320 -0.007 0.000 0.206 288 K C 2.175 178.644 176.600 -0.218 0.000 1.049 288 K CA 1.050 57.246 56.287 -0.151 0.000 0.933 288 K CB 0.021 32.453 32.500 -0.113 0.000 0.717 288 K HN -0.010 nan 8.250 nan 0.000 0.442 289 V N 1.055 120.746 119.914 -0.371 0.000 2.323 289 V HA -0.205 3.910 4.120 -0.007 0.000 0.244 289 V C 2.313 178.319 176.094 -0.147 0.000 1.041 289 V CA 1.600 63.712 62.300 -0.313 0.000 1.025 289 V CB -0.398 31.168 31.823 -0.429 0.000 0.656 289 V HN 0.215 nan 8.190 nan 0.000 0.451 290 R N 1.585 122.007 120.500 -0.129 0.000 2.103 290 R HA -0.213 4.122 4.340 -0.007 0.000 0.242 290 R C 2.204 178.439 176.300 -0.109 0.000 1.142 290 R CA 2.240 58.293 56.100 -0.078 0.000 0.960 290 R CB -0.644 29.616 30.300 -0.065 0.000 0.858 290 R HN 0.789 nan 8.270 nan 0.000 0.439 291 E N -0.725 119.407 120.200 -0.112 0.000 2.478 291 E HA -0.128 4.218 4.350 -0.007 0.000 0.198 291 E C 1.347 177.846 176.600 -0.169 0.000 1.046 291 E CA 0.708 57.032 56.400 -0.127 0.000 0.870 291 E CB -0.042 29.615 29.700 -0.073 0.000 0.818 291 E HN 0.314 nan 8.360 nan 0.000 0.527 292 R N -0.584 119.834 120.500 -0.137 0.000 2.334 292 R HA 0.220 4.556 4.340 -0.007 0.000 0.212 292 R C -0.502 175.759 176.300 -0.065 0.000 0.897 292 R CA -0.130 55.919 56.100 -0.085 0.000 1.056 292 R CB 0.469 30.756 30.300 -0.021 0.000 1.046 292 R HN 0.056 nan 8.270 nan 0.000 0.513 293 F N 0.140 119.898 119.950 -0.320 0.000 2.507 293 F HA 0.275 4.798 4.527 -0.007 0.000 0.325 293 F C 0.038 175.628 175.800 -0.351 0.000 1.116 293 F CA -1.191 56.675 58.000 -0.223 0.000 0.930 293 F CB 1.291 40.226 39.000 -0.109 0.000 1.146 293 F HN -0.029 nan 8.300 nan 0.000 0.447 294 H N 3.026 121.689 119.070 -0.678 0.000 2.505 294 H HA 0.407 4.959 4.556 -0.007 0.000 0.286 294 H C 0.810 175.832 175.328 -0.510 0.000 1.072 294 H CA 0.087 55.867 56.048 -0.446 0.000 1.141 294 H CB 0.189 29.768 29.762 -0.306 0.000 1.550 294 H HN 0.622 nan 8.280 nan 0.000 0.547 295 G N -0.326 107.993 108.800 -0.802 0.000 2.938 295 G HA2 0.425 4.381 3.960 -0.007 0.000 0.258 295 G HA3 0.425 4.381 3.960 -0.007 0.000 0.258 295 G C -0.717 174.284 174.900 0.168 0.000 1.356 295 G CA -0.658 44.273 45.100 -0.282 0.000 1.052 295 G HN 0.083 nan 8.290 nan 0.000 0.550 296 V N 0.452 120.538 119.914 0.286 0.000 2.637 296 V HA 0.235 4.351 4.120 -0.007 0.000 0.296 296 V C 0.072 176.329 176.094 0.271 0.000 1.046 296 V CA 0.296 62.728 62.300 0.222 0.000 1.066 296 V CB 0.933 32.852 31.823 0.161 0.000 0.968 296 V HN 0.355 nan 8.190 nan 0.000 0.483 297 I N 6.024 126.652 120.570 0.097 0.000 2.389 297 I HA 0.462 4.627 4.170 -0.007 0.000 0.288 297 I C -0.447 175.582 176.117 -0.148 0.000 0.999 297 I CA -0.301 61.001 61.300 0.003 0.000 1.129 297 I CB 1.583 39.590 38.000 0.012 0.000 1.288 297 I HN 0.418 nan 8.210 nan 0.000 0.444 298 I N 5.379 125.817 120.570 -0.219 0.000 2.354 298 I HA 0.451 4.617 4.170 -0.007 0.000 0.292 298 I C 0.656 176.587 176.117 -0.311 0.000 0.989 298 I CA -0.413 60.632 61.300 -0.425 0.000 1.188 298 I CB 1.715 39.279 38.000 -0.727 0.000 1.342 298 I HN 0.577 nan 8.210 nan 0.000 0.457 299 G N 4.277 112.823 108.800 -0.423 0.000 2.389 299 G HA2 0.801 4.757 3.960 -0.007 0.000 0.317 299 G HA3 0.801 4.757 3.960 -0.007 0.000 0.317 299 G C -0.986 173.512 174.900 -0.671 0.000 1.137 299 G CA -0.388 44.479 45.100 -0.388 0.000 0.870 299 G HN 0.815 nan 8.290 nan 0.000 0.496 300 A N -0.323 122.322 122.820 -0.293 0.000 2.604 300 A HA 0.962 5.278 4.320 -0.007 0.000 0.295 300 A C -0.098 177.585 177.584 0.164 0.000 1.067 300 A CA -0.021 51.911 52.037 -0.175 0.000 0.683 300 A CB 1.484 20.532 19.000 0.079 0.000 1.281 300 A HN 2.549 nan 8.150 nan 0.000 0.407 301 G N -0.165 108.772 108.800 0.228 0.000 2.673 301 G HA2 0.565 4.521 3.960 -0.007 0.000 0.566 301 G HA3 0.565 4.521 3.960 -0.007 0.000 0.566 301 G C 0.619 175.658 174.900 0.232 0.000 1.170 301 G CA 0.849 46.087 45.100 0.229 0.000 1.242 301 G HN 2.659 nan 8.290 nan 0.000 0.568 302 A N 0.204 123.144 122.820 0.200 0.000 2.745 302 A HA -0.164 4.152 4.320 -0.007 0.000 0.296 302 A C 0.545 178.231 177.584 0.171 0.000 1.500 302 A CA 1.602 53.737 52.037 0.164 0.000 0.766 302 A CB -2.037 17.019 19.000 0.092 0.000 1.030 302 A HN 2.008 nan 8.150 nan 0.000 0.489 303 Y N 0.485 120.822 120.300 0.062 0.000 2.336 303 Y HA 0.449 4.995 4.550 -0.007 0.000 0.331 303 Y C 1.541 177.576 175.900 0.225 0.000 1.211 303 Y CA 0.968 59.103 58.100 0.059 0.000 1.346 303 Y CB 0.898 39.283 38.460 -0.126 0.000 1.271 303 Y HN 0.640 nan 8.280 nan 0.000 0.538 304 T N -1.274 113.447 114.554 0.279 0.000 2.940 304 T HA 0.622 4.967 4.350 -0.007 0.000 0.288 304 T C 0.937 175.823 174.700 0.311 0.000 1.033 304 T CA -0.417 61.826 62.100 0.238 0.000 1.033 304 T CB 1.683 70.606 68.868 0.092 0.000 1.079 304 T HN 0.691 nan 8.240 nan 0.000 0.496 305 A N 0.850 123.802 122.820 0.220 0.000 1.933 305 A HA -0.043 4.272 4.320 -0.007 0.000 0.218 305 A C 2.072 179.735 177.584 0.131 0.000 1.175 305 A CA 1.572 53.729 52.037 0.199 0.000 0.628 305 A CB -0.997 18.045 19.000 0.070 0.000 0.814 305 A HN 0.885 nan 8.150 nan 0.000 0.444 306 E N -0.037 120.215 120.200 0.087 0.000 2.077 306 E HA -0.170 4.176 4.350 -0.007 0.000 0.193 306 E C 1.963 178.589 176.600 0.044 0.000 0.989 306 E CA 1.562 57.992 56.400 0.051 0.000 0.800 306 E CB -0.248 29.471 29.700 0.032 0.000 0.746 306 E HN 0.718 nan 8.360 nan 0.000 0.452 307 K N 0.283 120.709 120.400 0.044 0.000 2.057 307 K HA -0.075 4.241 4.320 -0.007 0.000 0.206 307 K C 2.051 178.695 176.600 0.074 0.000 1.050 307 K CA 1.175 57.455 56.287 -0.011 0.000 0.935 307 K CB -0.129 32.276 32.500 -0.159 0.000 0.715 307 K HN 0.141 nan 8.250 nan 0.000 0.439 308 A N 1.642 124.577 122.820 0.192 0.000 1.877 308 A HA -0.178 4.138 4.320 -0.007 0.000 0.216 308 A C 1.948 179.557 177.584 0.041 0.000 1.186 308 A CA 1.623 53.761 52.037 0.169 0.000 0.620 308 A CB -0.511 18.566 19.000 0.127 0.000 0.822 308 A HN 0.350 nan 8.150 nan 0.000 0.443 309 E N -0.124 120.090 120.200 0.023 0.000 2.077 309 E HA -0.225 4.121 4.350 -0.007 0.000 0.193 309 E C 1.709 178.307 176.600 -0.004 0.000 0.989 309 E CA 1.593 57.985 56.400 -0.013 0.000 0.800 309 E CB -0.469 29.227 29.700 -0.005 0.000 0.746 309 E HN 0.755 nan 8.360 nan 0.000 0.452 310 D N 0.431 120.837 120.400 0.010 0.000 2.092 310 D HA -0.127 4.509 4.640 -0.007 0.000 0.193 310 D C 2.131 178.434 176.300 0.006 0.000 0.994 310 D CA 1.019 55.023 54.000 0.006 0.000 0.828 310 D CB -0.084 40.718 40.800 0.002 0.000 0.963 310 D HN 0.068 nan 8.370 nan 0.000 0.450 311 L N -0.000 121.233 121.223 0.018 0.000 2.109 311 L HA -0.042 4.293 4.340 -0.007 0.000 0.207 311 L C 2.503 179.371 176.870 -0.002 0.000 1.086 311 L CA 0.505 55.358 54.840 0.022 0.000 0.760 311 L CB -0.284 41.813 42.059 0.064 0.000 0.910 311 L HN 0.189 nan 8.230 nan 0.000 0.437 312 I N -0.179 120.378 120.570 -0.022 0.000 2.353 312 I HA -0.156 4.010 4.170 -0.007 0.000 0.248 312 I C 2.563 178.658 176.117 -0.037 0.000 1.119 312 I CA 1.292 62.561 61.300 -0.052 0.000 1.417 312 I CB -0.687 37.260 38.000 -0.088 0.000 1.078 312 I HN 0.248 nan 8.210 nan 0.000 0.421 313 G N 0.717 109.502 108.800 -0.025 0.000 2.443 313 G HA2 -0.192 3.764 3.960 -0.007 0.000 0.219 313 G HA3 -0.192 3.764 3.960 -0.007 0.000 0.219 313 G C 1.650 176.543 174.900 -0.011 0.000 1.131 313 G CA 0.352 45.441 45.100 -0.017 0.000 0.775 313 G HN 0.323 nan 8.290 nan 0.000 0.547 314 K N -0.131 120.264 120.400 -0.008 0.000 2.487 314 K HA 0.225 4.541 4.320 -0.007 0.000 0.192 314 K C 1.575 178.170 176.600 -0.009 0.000 1.027 314 K CA 0.360 56.644 56.287 -0.004 0.000 1.054 314 K CB 0.203 32.704 32.500 0.002 0.000 0.824 314 K HN 0.288 nan 8.250 nan 0.000 0.510 315 G N 1.364 110.155 108.800 -0.015 0.000 2.160 315 G HA2 -0.268 3.687 3.960 -0.007 0.000 0.251 315 G HA3 -0.268 3.687 3.960 -0.007 0.000 0.251 315 G C 0.579 175.467 174.900 -0.020 0.000 1.008 315 G CA 0.181 45.269 45.100 -0.020 0.000 0.724 315 G HN 0.258 nan 8.290 nan 0.000 0.514 316 L N -0.524 120.690 121.223 -0.014 0.000 2.202 316 L HA 0.421 4.757 4.340 -0.007 0.000 0.205 316 L C 1.710 178.572 176.870 -0.015 0.000 1.083 316 L CA 1.193 56.028 54.840 -0.009 0.000 0.790 316 L CB -0.111 41.955 42.059 0.011 0.000 0.942 316 L HN 0.617 nan 8.230 nan 0.000 0.452 317 I N -5.495 115.058 120.570 -0.028 0.000 3.145 317 I HA 0.377 4.542 4.170 -0.007 0.000 0.313 317 I C -0.474 175.583 176.117 -0.099 0.000 1.122 317 I CA -0.764 60.499 61.300 -0.062 0.000 0.987 317 I CB 2.202 40.155 38.000 -0.077 0.000 1.236 317 I HN -0.191 nan 8.210 nan 0.000 0.453 318 D N 1.771 122.083 120.400 -0.147 0.000 2.422 318 D HA 0.388 5.024 4.640 -0.007 0.000 0.218 318 D C 0.457 176.575 176.300 -0.304 0.000 1.047 318 D CA 0.553 54.450 54.000 -0.171 0.000 0.885 318 D CB 1.569 42.300 40.800 -0.116 0.000 1.035 318 D HN 0.682 nan 8.370 nan 0.000 0.502 319 A N 0.333 122.880 122.820 -0.456 0.000 2.602 319 A HA 0.593 4.909 4.320 -0.007 0.000 0.290 319 A C -1.686 175.436 177.584 -0.771 0.000 1.114 319 A CA -0.593 50.992 52.037 -0.753 0.000 0.683 319 A CB 2.156 20.312 19.000 -1.407 0.000 1.281 319 A HN -0.066 nan 8.150 nan 0.000 0.416 320 V N -0.029 119.367 119.914 -0.864 0.000 2.656 320 V HA 0.808 4.924 4.120 -0.007 0.000 0.307 320 V C -0.245 175.326 176.094 -0.871 0.000 1.051 320 V CA 0.063 61.789 62.300 -0.957 0.000 0.893 320 V CB 1.581 32.781 31.823 -1.040 0.000 0.999 320 V HN 2.011 nan 8.190 nan 0.000 0.426 321 A N 6.371 128.738 122.820 -0.755 0.000 2.271 321 A HA 0.837 5.152 4.320 -0.007 0.000 0.317 321 A C -1.065 176.303 177.584 -0.360 0.000 1.245 321 A CA -0.337 51.487 52.037 -0.356 0.000 0.857 321 A CB 0.323 19.227 19.000 -0.161 0.000 1.175 321 A HN 0.730 nan 8.150 nan 0.000 0.512 322 F N 1.962 121.975 119.950 0.106 0.000 2.420 322 F HA 0.542 5.065 4.527 -0.007 0.000 0.342 322 F C 1.301 177.207 175.800 0.178 0.000 1.113 322 F CA 0.445 58.522 58.000 0.129 0.000 1.059 322 F CB 2.118 41.185 39.000 0.112 0.000 1.128 322 F HN 0.668 nan 8.300 nan 0.000 0.475 323 G N 2.457 111.425 108.800 0.280 0.000 2.680 323 G HA2 0.014 3.970 3.960 -0.007 0.000 0.224 323 G HA3 0.014 3.970 3.960 -0.007 0.000 0.224 323 G C 1.446 176.400 174.900 0.089 0.000 1.454 323 G CA -0.181 45.017 45.100 0.163 0.000 0.900 323 G HN 0.532 nan 8.290 nan 0.000 0.570 324 R N 0.613 121.129 120.500 0.026 0.000 2.127 324 R HA -0.037 4.298 4.340 -0.007 0.000 0.238 324 R C 2.003 178.280 176.300 -0.038 0.000 1.134 324 R CA 1.431 57.492 56.100 -0.065 0.000 0.975 324 R CB -0.122 30.197 30.300 0.031 0.000 0.865 324 R HN 0.275 nan 8.270 nan 0.000 0.447 325 D N -0.590 119.812 120.400 0.003 0.000 2.219 325 D HA -0.154 4.482 4.640 -0.007 0.000 0.205 325 D C 1.347 177.528 176.300 -0.199 0.000 0.970 325 D CA 1.145 55.074 54.000 -0.119 0.000 0.851 325 D CB -0.032 40.647 40.800 -0.202 0.000 0.943 325 D HN 0.225 nan 8.370 nan 0.000 0.488 326 Y N 0.893 121.146 120.300 -0.078 0.000 2.395 326 Y HA 0.053 4.599 4.550 -0.007 0.000 0.293 326 Y C 2.268 178.063 175.900 -0.176 0.000 1.123 326 Y CA 0.148 58.187 58.100 -0.102 0.000 1.227 326 Y CB -0.122 38.322 38.460 -0.027 0.000 1.012 326 Y HN -0.067 nan 8.280 nan 0.000 0.552 327 I N -0.995 119.548 120.570 -0.046 0.000 2.179 327 I HA -0.316 3.850 4.170 -0.007 0.000 0.242 327 I C 2.296 178.104 176.117 -0.514 0.000 1.088 327 I CA 1.524 62.741 61.300 -0.138 0.000 1.357 327 I CB -0.406 37.444 38.000 -0.249 0.000 1.051 327 I HN 0.157 nan 8.210 nan 0.000 0.409 328 A N -0.341 122.063 122.820 -0.694 0.000 2.178 328 A HA 0.085 4.401 4.320 -0.007 0.000 0.211 328 A C 0.601 177.854 177.584 -0.552 0.000 1.157 328 A CA 0.374 51.660 52.037 -1.253 0.000 0.780 328 A CB -0.114 18.506 19.000 -0.633 0.000 0.828 328 A HN 0.386 nan 8.150 nan 0.000 0.476 329 N N 0.265 118.770 118.700 -0.324 0.000 2.648 329 N HA 0.179 4.914 4.740 -0.007 0.000 0.261 329 N C -2.564 172.852 175.510 -0.156 0.000 1.138 329 N CA -1.054 51.875 53.050 -0.202 0.000 0.804 329 N CB 1.918 40.254 38.487 -0.251 0.000 1.237 329 N HN 0.057 nan 8.380 nan 0.000 0.532 330 P HA -0.132 nan 4.420 nan 0.000 0.216 330 P C 0.201 177.525 177.300 0.039 0.000 1.150 330 P CA 1.480 64.587 63.100 0.012 0.000 0.837 330 P CB 0.209 31.908 31.700 -0.002 0.000 0.786 331 D N -0.415 119.969 120.400 -0.027 0.000 2.894 331 D HA 0.031 4.667 4.640 -0.007 0.000 0.248 331 D C 1.410 177.646 176.300 -0.106 0.000 1.291 331 D CA -0.659 53.325 54.000 -0.028 0.000 0.840 331 D CB -0.514 40.273 40.800 -0.022 0.000 1.044 331 D HN -0.028 nan 8.370 nan 0.000 0.484 332 L N 0.368 121.440 121.223 -0.252 0.000 2.081 332 L HA -0.209 4.127 4.340 -0.007 0.000 0.212 332 L C 1.933 178.683 176.870 -0.200 0.000 1.080 332 L CA 1.475 56.078 54.840 -0.395 0.000 0.754 332 L CB -0.332 41.171 42.059 -0.926 0.000 0.893 332 L HN 0.058 nan 8.230 nan 0.000 0.433 333 V N -0.062 119.821 119.914 -0.051 0.000 2.255 333 V HA -0.353 3.763 4.120 -0.007 0.000 0.247 333 V C 2.781 178.888 176.094 0.021 0.000 1.051 333 V CA 1.894 64.261 62.300 0.112 0.000 1.018 333 V CB -1.434 30.498 31.823 0.182 0.000 0.641 333 V HN 0.631 nan 8.190 nan 0.000 0.445 334 A N -0.248 122.547 122.820 -0.042 0.000 1.902 334 A HA -0.240 4.076 4.320 -0.007 0.000 0.217 334 A C 2.354 179.868 177.584 -0.117 0.000 1.181 334 A CA 1.973 53.951 52.037 -0.100 0.000 0.623 334 A CB -0.515 18.444 19.000 -0.068 0.000 0.818 334 A HN 0.533 nan 8.150 nan 0.000 0.443 335 R N -0.582 119.859 120.500 -0.097 0.000 2.081 335 R HA -0.018 4.318 4.340 -0.007 0.000 0.235 335 R C 2.016 178.266 176.300 -0.084 0.000 1.131 335 R CA 1.468 57.510 56.100 -0.096 0.000 0.960 335 R CB -0.473 29.760 30.300 -0.112 0.000 0.856 335 R HN 0.505 nan 8.270 nan 0.000 0.436 336 L N 0.285 121.476 121.223 -0.053 0.000 2.141 336 L HA -0.158 4.177 4.340 -0.007 0.000 0.209 336 L C 2.687 179.606 176.870 0.081 0.000 1.094 336 L CA 1.153 56.026 54.840 0.056 0.000 0.763 336 L CB -0.338 41.812 42.059 0.152 0.000 0.908 336 L HN 0.289 nan 8.230 nan 0.000 0.437 337 Q N 0.558 120.214 119.800 -0.240 0.000 2.123 337 Q HA -0.159 4.177 4.340 -0.007 0.000 0.199 337 Q C 1.785 177.594 176.000 -0.318 0.000 0.966 337 Q CA 1.276 56.640 55.803 -0.731 0.000 0.845 337 Q CB 0.269 28.361 28.738 -1.076 0.000 0.907 337 Q HN 0.381 nan 8.270 nan 0.000 0.439 338 K N -0.242 120.041 120.400 -0.196 0.000 2.404 338 K HA 0.052 4.368 4.320 -0.007 0.000 0.194 338 K C -0.287 176.270 176.600 -0.071 0.000 1.023 338 K CA 0.028 56.243 56.287 -0.121 0.000 1.094 338 K CB 0.685 33.124 32.500 -0.101 0.000 0.841 338 K HN -0.038 nan 8.250 nan 0.000 0.523 339 K N -0.307 120.060 120.400 -0.055 0.000 3.125 339 K HA -0.169 4.147 4.320 -0.007 0.000 0.268 339 K C -0.469 176.111 176.600 -0.034 0.000 1.078 339 K CA 0.803 57.073 56.287 -0.028 0.000 0.775 339 K CB -2.481 30.011 32.500 -0.014 0.000 1.253 339 K HN 0.361 nan 8.250 nan 0.000 0.486 340 A N 0.520 123.312 122.820 -0.047 0.000 2.286 340 A HA 0.438 4.754 4.320 -0.007 0.000 0.286 340 A C 0.464 178.023 177.584 -0.042 0.000 1.097 340 A CA -0.445 51.567 52.037 -0.043 0.000 0.821 340 A CB 0.493 19.464 19.000 -0.048 0.000 1.076 340 A HN 0.282 nan 8.150 nan 0.000 0.490 341 E N -0.043 120.138 120.200 -0.032 0.000 2.408 341 E HA 0.314 4.660 4.350 -0.007 0.000 0.259 341 E C -0.696 175.882 176.600 -0.036 0.000 1.110 341 E CA 0.131 56.514 56.400 -0.028 0.000 0.929 341 E CB 0.441 30.132 29.700 -0.015 0.000 0.971 341 E HN 0.501 nan 8.360 nan 0.000 0.438 342 L N 1.825 123.025 121.223 -0.037 0.000 2.334 342 L HA 0.331 4.667 4.340 -0.007 0.000 0.270 342 L C 0.315 177.181 176.870 -0.007 0.000 1.018 342 L CA -1.173 53.639 54.840 -0.046 0.000 0.811 342 L CB 0.843 42.855 42.059 -0.077 0.000 1.271 342 L HN 0.411 nan 8.230 nan 0.000 0.443 343 N N 1.870 120.577 118.700 0.012 0.000 2.508 343 N HA 0.209 4.945 4.740 -0.007 0.000 0.264 343 N C -2.305 173.266 175.510 0.101 0.000 1.216 343 N CA -0.869 52.234 53.050 0.087 0.000 0.943 343 N CB 0.308 38.911 38.487 0.194 0.000 1.113 343 N HN 0.374 nan 8.380 nan 0.000 0.447 344 P HA 0.105 nan 4.420 nan 0.000 0.275 344 P C -0.709 176.727 177.300 0.228 0.000 1.228 344 P CA -0.169 63.007 63.100 0.126 0.000 0.786 344 P CB 0.930 32.684 31.700 0.092 0.000 0.927 345 Q N 1.509 121.421 119.800 0.187 0.000 2.293 345 Q HA 0.287 4.623 4.340 -0.007 0.000 0.251 345 Q C 0.157 176.278 176.000 0.202 0.000 0.930 345 Q CA -0.048 55.916 55.803 0.267 0.000 0.893 345 Q CB 0.992 29.881 28.738 0.251 0.000 1.215 345 Q HN 0.311 nan 8.270 nan 0.000 0.425 346 R N 2.847 123.498 120.500 0.252 0.000 2.477 346 R HA 0.177 4.512 4.340 -0.007 0.000 0.285 346 R C -1.827 174.296 176.300 -0.294 0.000 1.415 346 R CA -1.503 54.611 56.100 0.023 0.000 1.446 346 R CB 0.840 31.174 30.300 0.056 0.000 1.110 346 R HN 0.507 nan 8.270 nan 0.000 0.590 347 P HA -0.255 nan 4.420 nan 0.000 0.218 347 P C 0.714 177.559 177.300 -0.758 0.000 1.146 347 P CA 1.299 63.516 63.100 -1.473 0.000 0.813 347 P CB 0.374 31.566 31.700 -0.846 0.000 0.778 348 E N 1.020 121.019 120.200 -0.335 0.000 2.209 348 E HA -0.131 4.215 4.350 -0.007 0.000 0.196 348 E C 1.221 177.779 176.600 -0.070 0.000 0.993 348 E CA 1.601 57.916 56.400 -0.141 0.000 0.819 348 E CB -1.002 28.651 29.700 -0.078 0.000 0.745 348 E HN 0.371 nan 8.360 nan 0.000 0.477 349 S N -0.573 115.088 115.700 -0.064 0.000 2.575 349 S HA 0.197 4.663 4.470 -0.007 0.000 0.237 349 S C 1.072 175.774 174.600 0.171 0.000 0.975 349 S CA -0.682 57.550 58.200 0.054 0.000 0.960 349 S CB -0.285 62.954 63.200 0.065 0.000 0.822 349 S HN -0.025 nan 8.310 nan 0.000 0.472 350 F N 1.929 121.812 119.950 -0.111 0.000 2.146 350 F HA 0.190 4.712 4.527 -0.007 0.000 0.298 350 F C 0.429 175.970 175.800 -0.432 0.000 1.096 350 F CA -0.361 57.442 58.000 -0.328 0.000 1.275 350 F CB -0.743 37.888 39.000 -0.615 0.000 1.008 350 F HN 0.267 nan 8.300 nan 0.000 0.480 351 Y N -0.468 119.969 120.300 0.228 0.000 2.352 351 Y HA 0.548 5.094 4.550 -0.006 0.000 0.339 351 Y C 0.862 176.787 175.900 0.041 0.000 0.992 351 Y CA -0.939 57.227 58.100 0.109 0.000 1.100 351 Y CB 0.773 39.312 38.460 0.131 0.000 1.192 351 Y HN 0.271 nan 8.280 nan 0.000 0.458 352 G N 1.006 109.883 108.800 0.129 0.000 2.750 352 G HA2 0.309 4.265 3.960 -0.007 0.000 0.228 352 G HA3 0.309 4.265 3.960 -0.007 0.000 0.228 352 G C 0.249 175.129 174.900 -0.033 0.000 1.367 352 G CA -0.113 45.008 45.100 0.034 0.000 0.871 352 G HN 1.874 nan 8.290 nan 0.000 0.560 353 G N -2.034 106.744 108.800 -0.037 0.000 2.499 353 G HA2 0.501 4.456 3.960 -0.007 0.000 0.232 353 G HA3 0.501 4.456 3.960 -0.007 0.000 0.232 353 G C 1.222 176.066 174.900 -0.092 0.000 1.251 353 G CA 1.130 46.202 45.100 -0.047 0.000 0.917 353 G HN 2.742 nan 8.290 nan 0.000 0.580 354 G N -2.497 106.257 108.800 -0.076 0.000 3.253 354 G HA2 0.740 4.696 3.960 -0.007 0.000 0.175 354 G HA3 0.740 4.696 3.960 -0.007 0.000 0.175 354 G C 1.397 176.287 174.900 -0.017 0.000 1.098 354 G CA 1.469 46.525 45.100 -0.073 0.000 0.790 354 G HN 1.962 nan 8.290 nan 0.000 0.648 355 A N -0.595 122.257 122.820 0.054 0.000 1.972 355 A HA 0.104 4.420 4.320 -0.007 0.000 0.219 355 A C 1.238 178.890 177.584 0.114 0.000 1.169 355 A CA 1.535 53.651 52.037 0.133 0.000 0.635 355 A CB -0.580 18.473 19.000 0.088 0.000 0.810 355 A HN 0.529 nan 8.150 nan 0.000 0.446 356 E N -0.590 119.638 120.200 0.047 0.000 2.417 356 E HA 0.318 4.664 4.350 -0.007 0.000 0.261 356 E C 1.029 177.646 176.600 0.028 0.000 1.000 356 E CA 0.516 56.921 56.400 0.008 0.000 0.919 356 E CB -0.073 29.619 29.700 -0.014 0.000 0.955 356 E HN 0.713 nan 8.360 nan 0.000 0.455 357 G N 3.507 112.282 108.800 -0.042 0.000 2.153 357 G HA2 -0.327 3.629 3.960 -0.007 0.000 0.252 357 G HA3 -0.327 3.629 3.960 -0.007 0.000 0.252 357 G C -0.023 175.075 174.900 0.331 0.000 0.994 357 G CA 0.674 45.780 45.100 0.009 0.000 0.698 357 G HN 0.663 nan 8.290 nan 0.000 0.521 358 Y N -0.134 120.230 120.300 0.107 0.000 3.116 358 Y HA 0.237 4.783 4.550 -0.006 0.000 0.220 358 Y C 2.409 178.464 175.900 0.258 0.000 0.965 358 Y CA 2.018 60.198 58.100 0.133 0.000 1.476 358 Y CB 0.143 38.578 38.460 -0.041 0.000 1.493 358 Y HN 0.442 nan 8.280 nan 0.000 0.423 359 T N -2.542 112.100 114.554 0.146 0.000 3.134 359 T HA 0.187 4.533 4.350 -0.007 0.000 0.260 359 T C 0.676 175.428 174.700 0.087 0.000 1.027 359 T CA 0.416 62.559 62.100 0.073 0.000 0.913 359 T CB 0.091 68.991 68.868 0.053 0.000 1.046 359 T HN 0.049 nan 8.240 nan 0.000 0.553 360 D N 0.868 121.309 120.400 0.069 0.000 2.224 360 D HA 0.050 4.686 4.640 -0.007 0.000 0.205 360 D C -0.393 175.858 176.300 -0.081 0.000 0.965 360 D CA 0.476 54.439 54.000 -0.060 0.000 0.852 360 D CB -0.160 40.515 40.800 -0.209 0.000 0.947 360 D HN 0.531 nan 8.370 nan 0.000 0.494 361 Y N 1.630 121.957 120.300 0.045 0.000 2.436 361 Y HA 0.235 4.780 4.550 -0.007 0.000 0.343 361 Y C -1.641 174.267 175.900 0.013 0.000 1.008 361 Y CA -2.117 56.003 58.100 0.033 0.000 1.241 361 Y CB 0.363 38.849 38.460 0.043 0.000 1.153 361 Y HN -0.009 nan 8.280 nan 0.000 0.521 362 P HA 0.124 nan 4.420 nan 0.000 0.274 362 P C -0.531 176.805 177.300 0.060 0.000 1.231 362 P CA -0.255 62.891 63.100 0.076 0.000 0.790 362 P CB 1.457 33.186 31.700 0.047 0.000 0.951 363 S N 1.072 116.792 115.700 0.034 0.000 2.693 363 S HA 0.339 4.805 4.470 -0.007 0.000 0.276 363 S C 0.576 175.179 174.600 0.005 0.000 1.192 363 S CA -0.503 57.705 58.200 0.013 0.000 0.994 363 S CB 0.218 63.422 63.200 0.008 0.000 1.012 363 S HN 0.293 nan 8.310 nan 0.000 0.550 364 L N 0.000 121.218 121.223 -0.008 0.000 2.949 364 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 364 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 364 L CB 0.000 42.045 42.059 -0.024 0.000 0.961 364 L HN 0.000 nan 8.230 nan 0.000 0.502