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 3kn8_1_A DATA FIRST_RESID 1 DATA SEQUENCE DITVYNGQHK EAATAVAKAF EQETGIKVTL NSGKSEQLAG QLKEEGDKTP DATA SEQUENCE ADVFYTEQTA TFADLSEAGL LAPISEQTIQ QTAQKGVPLA PKKDWIALSG DATA SEQUENCE RSRVVVYDHT KLSEKDMEKS VLDYATPKWK GKIGYVSTSG AFLEQVVALS DATA SEQUENCE KMKGDKVALN WLKGLKENGK LYAKNSVALQ AVENGEVPAA LINNYAWYNL DATA SEQUENCE AKEKGVENLK SRLYFVRHQD PGALVSYSGA AVLKASKNQA EAQKFVDFLA DATA SEQUENCE SKKGQEALVA ARAEYPLRAD VVSPFNLEPY EKLEAPVVSA TTAQDKEHAI DATA SEQUENCE KLIEEAGL 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.301 176.300 0.001 0.000 2.045 1 D CA 0.000 54.006 54.000 0.010 0.000 0.868 1 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 2 I N -2.710 117.845 120.570 -0.024 0.000 2.934 2 I HA 0.716 4.862 4.170 -0.040 0.000 0.306 2 I C -0.629 175.434 176.117 -0.089 0.000 1.110 2 I CA -0.579 60.683 61.300 -0.063 0.000 1.019 2 I CB 2.552 40.486 38.000 -0.110 0.000 1.227 2 I HN 0.046 nan 8.210 nan 0.000 0.434 3 T N 3.721 118.240 114.554 -0.059 0.000 2.758 3 T HA 0.522 4.848 4.350 -0.040 0.000 0.285 3 T C -0.404 174.295 174.700 -0.002 0.000 0.981 3 T CA -0.394 61.700 62.100 -0.009 0.000 0.965 3 T CB 1.412 70.311 68.868 0.051 0.000 0.927 3 T HN 0.402 nan 8.240 nan 0.000 0.448 4 V N 4.960 124.888 119.914 0.022 0.000 2.334 4 V HA 0.280 4.376 4.120 -0.040 0.000 0.281 4 V C -0.729 175.561 176.094 0.328 0.000 1.016 4 V CA -1.057 61.304 62.300 0.101 0.000 0.832 4 V CB 0.428 32.209 31.823 -0.069 0.000 0.999 4 V HN 0.727 nan 8.190 nan 0.000 0.439 5 Y N 3.663 124.055 120.300 0.154 0.000 2.569 5 Y HA 0.197 4.723 4.550 -0.040 0.000 0.332 5 Y C 0.706 176.830 175.900 0.372 0.000 1.120 5 Y CA -0.419 57.799 58.100 0.197 0.000 1.416 5 Y CB 0.109 38.632 38.460 0.106 0.000 1.210 5 Y HN 0.720 nan 8.280 nan 0.000 0.528 6 N N 1.545 120.475 118.700 0.383 0.000 2.479 6 N HA 0.366 5.082 4.740 -0.040 0.000 0.261 6 N C 0.607 176.275 175.510 0.263 0.000 0.979 6 N CA -0.181 53.085 53.050 0.360 0.000 0.930 6 N CB 1.159 39.809 38.487 0.271 0.000 1.172 6 N HN 0.692 nan 8.380 nan 0.000 0.499 7 G N 1.652 110.597 108.800 0.242 0.000 2.986 7 G HA2 -0.046 3.890 3.960 -0.040 0.000 0.213 7 G HA3 -0.046 3.890 3.960 -0.040 0.000 0.213 7 G C 0.485 175.395 174.900 0.016 0.000 1.156 7 G CA 0.076 45.246 45.100 0.116 0.000 0.763 7 G HN 0.572 nan 8.290 nan 0.000 0.547 8 Q N 0.587 120.396 119.800 0.015 0.000 2.317 8 Q HA 0.154 4.470 4.340 -0.040 0.000 0.229 8 Q C 0.302 176.353 176.000 0.085 0.000 0.984 8 Q CA -0.715 55.076 55.803 -0.020 0.000 0.911 8 Q CB 0.183 28.830 28.738 -0.152 0.000 1.217 8 Q HN 0.355 nan 8.270 nan 0.000 0.501 9 H N 1.436 120.497 119.070 -0.015 0.000 3.152 9 H HA -0.089 4.443 4.556 -0.039 0.000 0.319 9 H C 0.699 176.065 175.328 0.063 0.000 0.994 9 H CA 1.382 57.434 56.048 0.006 0.000 1.370 9 H CB 0.846 30.584 29.762 -0.041 0.000 1.322 9 H HN 0.810 nan 8.280 nan 0.000 0.590 10 K N 4.105 124.400 120.400 -0.174 0.000 2.147 10 K HA -0.158 4.138 4.320 -0.040 0.000 0.205 10 K C 2.298 178.980 176.600 0.137 0.000 1.049 10 K CA 1.797 58.077 56.287 -0.012 0.000 0.936 10 K CB -1.048 31.395 32.500 -0.097 0.000 0.722 10 K HN 0.852 nan 8.250 nan 0.000 0.446 11 E N 0.493 120.883 120.200 0.316 0.000 2.072 11 E HA 0.215 4.541 4.350 -0.040 0.000 0.191 11 E C 2.510 179.241 176.600 0.218 0.000 0.985 11 E CA 1.515 58.080 56.400 0.274 0.000 0.801 11 E CB -0.931 28.946 29.700 0.295 0.000 0.750 11 E HN 0.823 nan 8.360 nan 0.000 0.452 12 A N 1.088 124.054 122.820 0.244 0.000 1.858 12 A HA 0.207 4.504 4.320 -0.040 0.000 0.216 12 A C 2.864 180.603 177.584 0.259 0.000 1.190 12 A CA 2.817 54.981 52.037 0.213 0.000 0.617 12 A CB -0.927 18.192 19.000 0.197 0.000 0.827 12 A HN 1.043 nan 8.150 nan 0.000 0.443 13 A N -1.335 121.667 122.820 0.304 0.000 1.902 13 A HA -0.076 4.220 4.320 -0.040 0.000 0.217 13 A C 2.303 179.960 177.584 0.121 0.000 1.181 13 A CA 2.312 54.485 52.037 0.226 0.000 0.623 13 A CB -1.261 17.895 19.000 0.261 0.000 0.818 13 A HN 0.441 nan 8.150 nan 0.000 0.443 14 T N 0.074 114.704 114.554 0.128 0.000 2.821 14 T HA 0.039 4.365 4.350 -0.040 0.000 0.267 14 T C 2.185 176.955 174.700 0.116 0.000 1.046 14 T CA 1.428 63.589 62.100 0.101 0.000 1.139 14 T CB -0.337 68.585 68.868 0.089 0.000 0.871 14 T HN 0.578 nan 8.240 nan 0.000 0.454 15 A N 1.394 124.295 122.820 0.134 0.000 1.897 15 A HA -0.009 4.287 4.320 -0.040 0.000 0.215 15 A C 2.614 180.305 177.584 0.178 0.000 1.181 15 A CA 1.591 53.712 52.037 0.140 0.000 0.620 15 A CB -0.834 18.246 19.000 0.133 0.000 0.821 15 A HN 0.470 nan 8.150 nan 0.000 0.443 16 V N -2.594 117.434 119.914 0.190 0.000 2.591 16 V HA 0.072 4.168 4.120 -0.040 0.000 0.249 16 V C 2.490 178.815 176.094 0.384 0.000 1.053 16 V CA 1.498 63.964 62.300 0.276 0.000 1.068 16 V CB -1.343 30.568 31.823 0.145 0.000 0.689 16 V HN 0.454 nan 8.190 nan 0.000 0.462 17 A N 1.066 124.048 122.820 0.269 0.000 1.902 17 A HA -0.086 4.211 4.320 -0.040 0.000 0.217 17 A C 2.473 180.189 177.584 0.220 0.000 1.181 17 A CA 3.008 55.193 52.037 0.246 0.000 0.623 17 A CB -0.923 18.127 19.000 0.084 0.000 0.818 17 A HN 0.712 nan 8.150 nan 0.000 0.443 18 K N -0.592 119.907 120.400 0.164 0.000 2.062 18 K HA 0.294 4.590 4.320 -0.040 0.000 0.205 18 K C 2.361 179.028 176.600 0.111 0.000 1.051 18 K CA 1.695 58.049 56.287 0.112 0.000 0.941 18 K CB -1.377 31.177 32.500 0.090 0.000 0.719 18 K HN 0.908 nan 8.250 nan 0.000 0.440 19 A N -0.244 122.686 122.820 0.183 0.000 2.019 19 A HA 0.087 4.384 4.320 -0.040 0.000 0.219 19 A C 2.147 179.733 177.584 0.003 0.000 1.164 19 A CA 1.553 53.715 52.037 0.208 0.000 0.644 19 A CB -0.529 18.713 19.000 0.404 0.000 0.805 19 A HN 0.620 nan 8.150 nan 0.000 0.449 20 F N 0.812 120.599 119.950 -0.271 0.000 2.128 20 F HA -0.041 4.462 4.527 -0.040 0.000 0.295 20 F C 2.128 177.726 175.800 -0.338 0.000 1.100 20 F CA 1.845 59.427 58.000 -0.697 0.000 1.260 20 F CB -0.303 38.558 39.000 -0.232 0.000 1.009 20 F HN 0.338 nan 8.300 nan 0.000 0.476 21 E N -0.308 119.823 120.200 -0.115 0.000 2.153 21 E HA -0.259 4.067 4.350 -0.040 0.000 0.194 21 E C 2.091 178.571 176.600 -0.199 0.000 0.988 21 E CA 1.492 57.791 56.400 -0.168 0.000 0.811 21 E CB -0.231 29.451 29.700 -0.032 0.000 0.746 21 E HN 0.609 nan 8.360 nan 0.000 0.466 22 Q N 0.034 119.748 119.800 -0.144 0.000 2.187 22 Q HA -0.136 4.180 4.340 -0.040 0.000 0.199 22 Q C 1.900 177.816 176.000 -0.140 0.000 0.957 22 Q CA 0.906 56.647 55.803 -0.103 0.000 0.857 22 Q CB 0.169 28.887 28.738 -0.033 0.000 0.929 22 Q HN 0.076 nan 8.270 nan 0.000 0.453 23 E N 0.008 120.072 120.200 -0.227 0.000 2.122 23 E HA -0.099 4.228 4.350 -0.040 0.000 0.190 23 E C 1.619 178.059 176.600 -0.267 0.000 0.977 23 E CA 1.711 57.984 56.400 -0.212 0.000 0.820 23 E CB 0.225 29.787 29.700 -0.231 0.000 0.770 23 E HN 0.345 nan 8.360 nan 0.000 0.462 24 T N -4.972 109.319 114.554 -0.438 0.000 2.959 24 T HA 0.339 4.666 4.350 -0.040 0.000 0.254 24 T C 1.580 176.089 174.700 -0.318 0.000 1.003 24 T CA 0.393 62.238 62.100 -0.425 0.000 0.950 24 T CB 0.482 68.903 68.868 -0.744 0.000 1.090 24 T HN 0.295 nan 8.240 nan 0.000 0.503 25 G N 1.843 110.464 108.800 -0.299 0.000 2.184 25 G HA2 -0.221 3.716 3.960 -0.040 0.000 0.264 25 G HA3 -0.221 3.716 3.960 -0.040 0.000 0.264 25 G C 0.006 174.793 174.900 -0.188 0.000 0.975 25 G CA 0.232 45.215 45.100 -0.196 0.000 0.642 25 G HN 0.683 nan 8.290 nan 0.000 0.536 26 I N 1.417 121.813 120.570 -0.290 0.000 2.371 26 I HA 0.555 4.702 4.170 -0.040 0.000 0.290 26 I C 0.939 177.017 176.117 -0.064 0.000 1.028 26 I CA 0.060 61.265 61.300 -0.159 0.000 1.345 26 I CB 1.069 38.998 38.000 -0.118 0.000 1.407 26 I HN 0.259 nan 8.210 nan 0.000 0.501 27 K N 5.970 126.362 120.400 -0.013 0.000 2.249 27 K HA 0.603 4.899 4.320 -0.040 0.000 0.280 27 K C -0.687 175.921 176.600 0.014 0.000 1.033 27 K CA -0.396 55.893 56.287 0.003 0.000 0.946 27 K CB 1.025 33.518 32.500 -0.013 0.000 1.005 27 K HN 0.444 nan 8.250 nan 0.000 0.469 28 V N 2.845 122.755 119.914 -0.007 0.000 2.417 28 V HA 0.423 4.520 4.120 -0.040 0.000 0.291 28 V C 0.031 176.079 176.094 -0.075 0.000 1.024 28 V CA -0.709 61.527 62.300 -0.106 0.000 0.861 28 V CB 1.839 33.539 31.823 -0.205 0.000 0.985 28 V HN 0.927 nan 8.190 nan 0.000 0.436 29 T N 6.683 121.193 114.554 -0.073 0.000 2.749 29 T HA 0.572 4.898 4.350 -0.040 0.000 0.287 29 T C -0.150 174.536 174.700 -0.024 0.000 0.970 29 T CA -0.281 61.799 62.100 -0.033 0.000 0.980 29 T CB 0.643 69.505 68.868 -0.010 0.000 0.924 29 T HN 0.340 nan 8.240 nan 0.000 0.456 30 L N 3.688 124.906 121.223 -0.008 0.000 2.349 30 L HA 0.447 4.764 4.340 -0.040 0.000 0.275 30 L C 0.600 177.484 176.870 0.023 0.000 1.115 30 L CA -0.706 54.148 54.840 0.023 0.000 0.820 30 L CB 0.486 42.562 42.059 0.028 0.000 1.135 30 L HN 0.561 nan 8.230 nan 0.000 0.445 31 N N 1.363 120.083 118.700 0.034 0.000 2.706 31 N HA 0.202 4.918 4.740 -0.040 0.000 0.240 31 N C -0.957 174.499 175.510 -0.090 0.000 1.039 31 N CA -0.232 52.768 53.050 -0.084 0.000 0.888 31 N CB 0.975 39.311 38.487 -0.252 0.000 1.128 31 N HN 0.513 nan 8.380 nan 0.000 0.512 32 S N 1.009 116.681 115.700 -0.046 0.000 2.617 32 S HA 0.884 5.330 4.470 -0.040 0.000 0.269 32 S C 0.372 174.944 174.600 -0.046 0.000 1.292 32 S CA -0.062 58.133 58.200 -0.010 0.000 1.010 32 S CB 1.316 64.519 63.200 0.005 0.000 0.944 32 S HN 0.763 nan 8.310 nan 0.000 0.536 33 G N 0.886 109.682 108.800 -0.006 0.000 2.322 33 G HA2 0.361 4.297 3.960 -0.040 0.000 0.295 33 G HA3 0.361 4.297 3.960 -0.040 0.000 0.295 33 G C -2.031 172.884 174.900 0.025 0.000 1.369 33 G CA -1.005 44.086 45.100 -0.015 0.000 0.821 33 G HN 0.523 nan 8.290 nan 0.000 0.536 34 K N 0.534 120.944 120.400 0.018 0.000 2.249 34 K HA 0.434 4.730 4.320 -0.040 0.000 0.280 34 K C 1.265 177.908 176.600 0.071 0.000 1.033 34 K CA -0.129 56.178 56.287 0.033 0.000 0.946 34 K CB 1.435 33.946 32.500 0.017 0.000 1.005 34 K HN 0.316 nan 8.250 nan 0.000 0.469 35 S N 2.351 118.105 115.700 0.092 0.000 2.370 35 S HA -0.248 4.198 4.470 -0.040 0.000 0.226 35 S C 2.308 177.012 174.600 0.173 0.000 1.033 35 S CA 1.889 60.207 58.200 0.197 0.000 1.011 35 S CB -0.201 63.031 63.200 0.054 0.000 0.852 35 S HN 0.831 nan 8.310 nan 0.000 0.457 36 E N 0.697 120.941 120.200 0.073 0.000 2.106 36 E HA -0.134 4.192 4.350 -0.040 0.000 0.192 36 E C 2.145 178.761 176.600 0.027 0.000 0.984 36 E CA 1.628 58.055 56.400 0.045 0.000 0.806 36 E CB -1.582 28.132 29.700 0.023 0.000 0.750 36 E HN 0.773 nan 8.360 nan 0.000 0.458 37 Q N 0.257 120.069 119.800 0.019 0.000 2.049 37 Q HA 0.166 4.482 4.340 -0.040 0.000 0.198 37 Q C 2.515 178.499 176.000 -0.026 0.000 0.971 37 Q CA 1.367 57.168 55.803 -0.004 0.000 0.833 37 Q CB -0.704 28.028 28.738 -0.011 0.000 0.896 37 Q HN 0.656 nan 8.270 nan 0.000 0.434 38 L N 0.254 121.459 121.223 -0.030 0.000 2.042 38 L HA -0.157 4.159 4.340 -0.040 0.000 0.210 38 L C 3.051 179.794 176.870 -0.212 0.000 1.076 38 L CA 1.141 55.921 54.840 -0.100 0.000 0.749 38 L CB -0.565 41.455 42.059 -0.065 0.000 0.893 38 L HN 0.535 nan 8.230 nan 0.000 0.432 39 A N 0.328 123.030 122.820 -0.197 0.000 1.902 39 A HA -0.143 4.153 4.320 -0.040 0.000 0.217 39 A C 2.419 179.960 177.584 -0.071 0.000 1.181 39 A CA 1.801 53.740 52.037 -0.163 0.000 0.623 39 A CB -1.285 17.734 19.000 0.032 0.000 0.818 39 A HN 0.450 nan 8.150 nan 0.000 0.443 40 G N -1.039 107.742 108.800 -0.033 0.000 2.422 40 G HA2 -0.264 3.673 3.960 -0.040 0.000 0.218 40 G HA3 -0.264 3.673 3.960 -0.040 0.000 0.218 40 G C 1.629 176.521 174.900 -0.013 0.000 1.146 40 G CA 1.089 46.181 45.100 -0.013 0.000 0.769 40 G HN 0.637 nan 8.290 nan 0.000 0.547 41 Q N -0.332 119.459 119.800 -0.014 0.000 2.119 41 Q HA 0.049 4.365 4.340 -0.040 0.000 0.201 41 Q C 2.528 178.548 176.000 0.033 0.000 0.972 41 Q CA 0.717 56.532 55.803 0.020 0.000 0.847 41 Q CB -0.181 28.577 28.738 0.034 0.000 0.903 41 Q HN 0.500 nan 8.270 nan 0.000 0.433 42 L N 0.517 121.734 121.223 -0.009 0.000 2.083 42 L HA -0.186 4.130 4.340 -0.040 0.000 0.209 42 L C 2.927 179.775 176.870 -0.036 0.000 1.083 42 L CA 1.690 56.493 54.840 -0.062 0.000 0.752 42 L CB -0.631 41.324 42.059 -0.174 0.000 0.899 42 L HN 0.215 nan 8.230 nan 0.000 0.433 43 K N 0.250 120.638 120.400 -0.021 0.000 2.097 43 K HA -0.199 4.097 4.320 -0.040 0.000 0.205 43 K C 1.912 178.513 176.600 0.001 0.000 1.050 43 K CA 1.609 57.894 56.287 -0.003 0.000 0.938 43 K CB -0.744 31.759 32.500 0.006 0.000 0.718 43 K HN 0.508 nan 8.250 nan 0.000 0.442 44 E N 0.249 120.451 120.200 0.003 0.000 2.072 44 E HA -0.192 4.134 4.350 -0.040 0.000 0.191 44 E C 2.026 178.630 176.600 0.007 0.000 0.985 44 E CA 1.272 57.676 56.400 0.006 0.000 0.801 44 E CB 0.015 29.720 29.700 0.008 0.000 0.750 44 E HN 0.735 nan 8.360 nan 0.000 0.452 45 E N -0.180 120.025 120.200 0.008 0.000 2.106 45 E HA -0.037 4.289 4.350 -0.040 0.000 0.192 45 E C 1.313 177.911 176.600 -0.004 0.000 0.984 45 E CA 0.398 56.803 56.400 0.007 0.000 0.806 45 E CB -0.159 29.550 29.700 0.016 0.000 0.750 45 E HN 0.431 nan 8.360 nan 0.000 0.458 46 G N 2.154 110.948 108.800 -0.010 0.000 2.651 46 G HA2 -0.436 3.500 3.960 -0.040 0.000 0.315 46 G HA3 -0.436 3.500 3.960 -0.040 0.000 0.315 46 G C 0.501 175.391 174.900 -0.015 0.000 1.258 46 G CA 0.827 45.921 45.100 -0.010 0.000 1.002 46 G HN 0.471 nan 8.290 nan 0.000 0.551 47 D N 0.898 121.293 120.400 -0.009 0.000 2.363 47 D HA 0.389 5.006 4.640 -0.040 0.000 0.226 47 D C 1.626 177.919 176.300 -0.012 0.000 1.020 47 D CA 2.058 56.051 54.000 -0.010 0.000 0.892 47 D CB -0.388 40.409 40.800 -0.005 0.000 0.900 47 D HN 1.083 nan 8.370 nan 0.000 0.531 48 K N 0.045 120.438 120.400 -0.011 0.000 2.438 48 K HA 0.186 4.482 4.320 -0.040 0.000 0.205 48 K C 0.834 177.428 176.600 -0.010 0.000 1.033 48 K CA 0.061 56.343 56.287 -0.008 0.000 1.089 48 K CB -0.509 31.991 32.500 -0.000 0.000 0.857 48 K HN 0.201 nan 8.250 nan 0.000 0.522 49 T N 2.402 116.939 114.554 -0.028 0.000 2.940 49 T HA 0.150 4.476 4.350 -0.040 0.000 0.309 49 T C -1.364 173.303 174.700 -0.055 0.000 1.056 49 T CA -0.778 61.294 62.100 -0.048 0.000 1.137 49 T CB 0.989 69.784 68.868 -0.121 0.000 0.976 49 T HN 0.262 nan 8.240 nan 0.000 0.547 50 P HA 0.218 nan 4.420 nan 0.000 0.241 50 P C -0.011 177.236 177.300 -0.088 0.000 1.191 50 P CA -0.052 63.039 63.100 -0.015 0.000 0.771 50 P CB -0.079 31.659 31.700 0.064 0.000 0.929 51 A N 0.800 123.443 122.820 -0.296 0.000 2.450 51 A HA 0.161 4.457 4.320 -0.040 0.000 0.255 51 A C 0.937 178.390 177.584 -0.217 0.000 1.096 51 A CA -0.083 51.673 52.037 -0.469 0.000 0.778 51 A CB 0.217 18.521 19.000 -1.160 0.000 1.031 51 A HN -0.060 nan 8.150 nan 0.000 0.494 52 D N 0.896 121.224 120.400 -0.120 0.000 2.338 52 D HA 0.142 4.758 4.640 -0.040 0.000 0.224 52 D C 0.136 176.436 176.300 -0.000 0.000 0.967 52 D CA 1.216 55.185 54.000 -0.050 0.000 0.896 52 D CB 0.335 41.114 40.800 -0.035 0.000 1.028 52 D HN 0.281 nan 8.370 nan 0.000 0.493 53 V N 0.980 120.916 119.914 0.037 0.000 2.876 53 V HA 0.323 4.419 4.120 -0.040 0.000 0.312 53 V C -1.296 174.976 176.094 0.297 0.000 1.085 53 V CA -0.964 61.438 62.300 0.170 0.000 0.945 53 V CB 2.989 34.956 31.823 0.240 0.000 1.017 53 V HN -0.068 nan 8.190 nan 0.000 0.428 54 F N 4.603 124.677 119.950 0.205 0.000 2.427 54 F HA 0.612 5.116 4.527 -0.039 0.000 0.348 54 F C -1.188 174.884 175.800 0.454 0.000 1.125 54 F CA -1.701 56.485 58.000 0.311 0.000 0.989 54 F CB 1.095 40.283 39.000 0.315 0.000 1.165 54 F HN 0.515 nan 8.300 nan 0.000 0.442 55 Y N 5.112 125.544 120.300 0.221 0.000 2.334 55 Y HA 0.535 5.061 4.550 -0.039 0.000 0.336 55 Y C -0.623 175.170 175.900 -0.179 0.000 0.960 55 Y CA -0.384 57.755 58.100 0.065 0.000 1.164 55 Y CB 1.225 39.806 38.460 0.201 0.000 1.155 55 Y HN 0.666 nan 8.280 nan 0.000 0.478 56 T N 4.756 118.958 114.554 -0.586 0.000 2.900 56 T HA 0.192 4.518 4.350 -0.040 0.000 0.295 56 T C 0.559 174.929 174.700 -0.549 0.000 1.044 56 T CA -0.576 61.121 62.100 -0.670 0.000 0.995 56 T CB 1.106 69.280 68.868 -1.155 0.000 1.072 56 T HN 0.784 nan 8.240 nan 0.000 0.473 57 E N 2.598 122.570 120.200 -0.381 0.000 2.427 57 E HA -0.025 4.301 4.350 -0.040 0.000 0.196 57 E C 0.298 176.745 176.600 -0.255 0.000 1.028 57 E CA 0.510 56.739 56.400 -0.284 0.000 0.864 57 E CB 0.271 29.864 29.700 -0.179 0.000 0.813 57 E HN 0.464 nan 8.360 nan 0.000 0.514 58 Q N 0.858 120.457 119.800 -0.335 0.000 2.337 58 Q HA 0.178 4.494 4.340 -0.040 0.000 0.260 58 Q C 0.165 175.862 176.000 -0.504 0.000 0.982 58 Q CA 0.028 55.653 55.803 -0.298 0.000 0.734 58 Q CB 1.384 29.996 28.738 -0.211 0.000 1.272 58 Q HN 0.049 nan 8.270 nan 0.000 0.461 59 T N 0.038 114.326 114.554 -0.442 0.000 2.929 59 T HA -0.109 4.217 4.350 -0.040 0.000 0.271 59 T C 1.592 175.872 174.700 -0.701 0.000 1.085 59 T CA 1.061 62.741 62.100 -0.700 0.000 1.125 59 T CB -0.154 68.457 68.868 -0.429 0.000 0.874 59 T HN 0.541 nan 8.240 nan 0.000 0.494 60 A N 2.335 124.920 122.820 -0.392 0.000 2.032 60 A HA -0.105 4.192 4.320 -0.040 0.000 0.221 60 A C 2.697 180.128 177.584 -0.255 0.000 1.165 60 A CA 2.197 54.084 52.037 -0.250 0.000 0.645 60 A CB -1.509 17.416 19.000 -0.127 0.000 0.807 60 A HN 0.775 nan 8.150 nan 0.000 0.453 61 T N -3.577 110.757 114.554 -0.366 0.000 2.962 61 T HA -0.072 4.254 4.350 -0.040 0.000 0.270 61 T C 1.415 176.046 174.700 -0.115 0.000 1.088 61 T CA 1.140 63.109 62.100 -0.218 0.000 1.127 61 T CB -0.547 68.210 68.868 -0.184 0.000 0.883 61 T HN 0.244 nan 8.240 nan 0.000 0.493 62 F N 2.307 122.104 119.950 -0.256 0.000 2.234 62 F HA 0.346 4.850 4.527 -0.040 0.000 0.299 62 F C 2.828 178.539 175.800 -0.147 0.000 1.087 62 F CA -0.380 57.442 58.000 -0.298 0.000 1.340 62 F CB -1.301 37.133 39.000 -0.944 0.000 1.031 62 F HN 0.290 nan 8.300 nan 0.000 0.500 63 A N -0.053 122.797 122.820 0.051 0.000 1.908 63 A HA -0.278 4.019 4.320 -0.040 0.000 0.218 63 A C 1.971 179.632 177.584 0.129 0.000 1.181 63 A CA 2.265 54.384 52.037 0.136 0.000 0.627 63 A CB -1.117 17.943 19.000 0.100 0.000 0.818 63 A HN 0.346 nan 8.150 nan 0.000 0.445 64 D N -0.569 119.887 120.400 0.094 0.000 2.144 64 D HA -0.071 4.546 4.640 -0.040 0.000 0.200 64 D C 1.889 178.249 176.300 0.099 0.000 0.978 64 D CA 0.973 55.023 54.000 0.083 0.000 0.833 64 D CB -0.125 40.712 40.800 0.061 0.000 0.961 64 D HN 0.423 nan 8.370 nan 0.000 0.470 65 L N -0.242 121.061 121.223 0.134 0.000 2.046 65 L HA -0.148 4.168 4.340 -0.040 0.000 0.208 65 L C 2.517 179.467 176.870 0.134 0.000 1.077 65 L CA 1.127 56.051 54.840 0.140 0.000 0.747 65 L CB -0.595 41.594 42.059 0.216 0.000 0.896 65 L HN 0.091 nan 8.230 nan 0.000 0.432 66 S N -0.171 115.632 115.700 0.171 0.000 2.368 66 S HA -0.210 4.236 4.470 -0.040 0.000 0.225 66 S C 1.817 176.485 174.600 0.114 0.000 1.030 66 S CA 1.483 59.783 58.200 0.166 0.000 0.999 66 S CB -0.095 63.258 63.200 0.255 0.000 0.844 66 S HN 0.436 nan 8.310 nan 0.000 0.459 67 E N 0.335 120.599 120.200 0.107 0.000 2.208 67 E HA 0.070 4.396 4.350 -0.040 0.000 0.193 67 E C 1.897 178.532 176.600 0.059 0.000 0.988 67 E CA 0.756 57.202 56.400 0.077 0.000 0.828 67 E CB -0.156 29.587 29.700 0.072 0.000 0.763 67 E HN 0.622 nan 8.360 nan 0.000 0.478 68 A N 0.225 123.081 122.820 0.061 0.000 2.238 68 A HA 0.254 4.550 4.320 -0.040 0.000 0.208 68 A C 1.565 179.173 177.584 0.041 0.000 1.177 68 A CA 0.683 52.748 52.037 0.046 0.000 0.804 68 A CB -0.278 18.747 19.000 0.043 0.000 0.823 68 A HN 0.287 nan 8.150 nan 0.000 0.482 69 G N -1.046 107.782 108.800 0.048 0.000 2.160 69 G HA2 -0.229 3.708 3.960 -0.040 0.000 0.244 69 G HA3 -0.229 3.708 3.960 -0.040 0.000 0.244 69 G C 0.470 175.390 174.900 0.034 0.000 1.022 69 G CA 0.493 45.616 45.100 0.038 0.000 0.741 69 G HN 0.521 nan 8.290 nan 0.000 0.508 70 L N -0.904 120.346 121.223 0.045 0.000 2.693 70 L HA 0.431 4.747 4.340 -0.040 0.000 0.235 70 L C 1.077 177.971 176.870 0.041 0.000 1.127 70 L CA 0.030 54.891 54.840 0.035 0.000 0.914 70 L CB 0.183 42.262 42.059 0.034 0.000 1.193 70 L HN 0.185 nan 8.230 nan 0.000 0.502 71 L N 0.221 121.477 121.223 0.054 0.000 2.317 71 L HA 0.640 4.956 4.340 -0.040 0.000 0.281 71 L C 0.267 177.153 176.870 0.027 0.000 1.024 71 L CA -0.562 54.308 54.840 0.050 0.000 0.810 71 L CB 1.776 43.881 42.059 0.077 0.000 1.240 71 L HN -0.069 nan 8.230 nan 0.000 0.427 72 A N 4.141 126.969 122.820 0.015 0.000 2.322 72 A HA 0.679 4.975 4.320 -0.040 0.000 0.269 72 A C -2.397 175.180 177.584 -0.012 0.000 1.094 72 A CA -1.379 50.660 52.037 0.003 0.000 0.807 72 A CB -0.041 18.962 19.000 0.005 0.000 1.047 72 A HN 0.419 nan 8.150 nan 0.000 0.487 73 P HA 0.297 nan 4.420 nan 0.000 0.269 73 P C -0.702 176.575 177.300 -0.038 0.000 1.209 73 P CA 0.295 63.370 63.100 -0.040 0.000 0.776 73 P CB 0.398 32.077 31.700 -0.036 0.000 0.876 74 I N 0.324 120.858 120.570 -0.060 0.000 2.707 74 I HA 0.218 4.364 4.170 -0.040 0.000 0.309 74 I C 0.860 176.946 176.117 -0.052 0.000 1.001 74 I CA -0.901 60.369 61.300 -0.051 0.000 1.129 74 I CB 1.540 39.498 38.000 -0.068 0.000 1.308 74 I HN 0.261 nan 8.210 nan 0.000 0.466 75 S N 2.104 117.783 115.700 -0.035 0.000 2.558 75 S HA -0.082 4.364 4.470 -0.040 0.000 0.293 75 S C 1.095 175.664 174.600 -0.051 0.000 1.292 75 S CA -0.012 58.168 58.200 -0.033 0.000 1.063 75 S CB 0.515 63.705 63.200 -0.017 0.000 0.831 75 S HN 0.688 nan 8.310 nan 0.000 0.499 76 E N 3.988 124.158 120.200 -0.051 0.000 2.077 76 E HA -0.137 4.189 4.350 -0.040 0.000 0.193 76 E C 2.464 179.032 176.600 -0.053 0.000 0.989 76 E CA 2.251 58.615 56.400 -0.060 0.000 0.800 76 E CB -0.615 29.054 29.700 -0.052 0.000 0.746 76 E HN 0.842 nan 8.360 nan 0.000 0.452 77 Q N -0.218 119.559 119.800 -0.038 0.000 2.124 77 Q HA -0.149 4.168 4.340 -0.040 0.000 0.202 77 Q C 2.374 178.353 176.000 -0.036 0.000 0.977 77 Q CA 2.102 57.886 55.803 -0.032 0.000 0.850 77 Q CB -1.418 27.309 28.738 -0.020 0.000 0.901 77 Q HN 0.434 nan 8.270 nan 0.000 0.429 78 T N 0.721 115.253 114.554 -0.037 0.000 2.737 78 T HA -0.015 4.311 4.350 -0.040 0.000 0.265 78 T C 2.007 176.671 174.700 -0.060 0.000 1.038 78 T CA 1.215 63.290 62.100 -0.041 0.000 1.144 78 T CB -0.300 68.548 68.868 -0.033 0.000 0.866 78 T HN 0.555 nan 8.240 nan 0.000 0.434 79 I N 1.601 122.125 120.570 -0.077 0.000 2.208 79 I HA -0.255 3.891 4.170 -0.040 0.000 0.245 79 I C 3.383 179.444 176.117 -0.092 0.000 1.097 79 I CA 1.821 63.059 61.300 -0.104 0.000 1.363 79 I CB -0.770 37.147 38.000 -0.138 0.000 1.051 79 I HN 0.311 nan 8.210 nan 0.000 0.413 80 Q N 0.189 119.944 119.800 -0.075 0.000 2.291 80 Q HA -0.240 4.076 4.340 -0.040 0.000 0.206 80 Q C 2.006 177.973 176.000 -0.055 0.000 0.976 80 Q CA 1.311 57.076 55.803 -0.063 0.000 0.875 80 Q CB -0.792 27.916 28.738 -0.050 0.000 0.927 80 Q HN 0.520 nan 8.270 nan 0.000 0.450 81 Q N 0.089 119.857 119.800 -0.054 0.000 2.170 81 Q HA -0.082 4.234 4.340 -0.040 0.000 0.203 81 Q C 1.815 177.781 176.000 -0.056 0.000 0.976 81 Q CA 2.086 57.859 55.803 -0.050 0.000 0.858 81 Q CB -0.192 28.515 28.738 -0.052 0.000 0.907 81 Q HN 0.904 nan 8.270 nan 0.000 0.433 82 T N -3.923 110.590 114.554 -0.069 0.000 3.084 82 T HA 0.513 4.840 4.350 -0.040 0.000 0.270 82 T C 0.745 175.385 174.700 -0.100 0.000 1.008 82 T CA 0.190 62.240 62.100 -0.083 0.000 0.900 82 T CB 0.357 69.176 68.868 -0.082 0.000 1.084 82 T HN 0.119 nan 8.240 nan 0.000 0.538 83 A N 1.881 124.650 122.820 -0.084 0.000 3.074 83 A HA 0.334 4.630 4.320 -0.040 0.000 0.251 83 A C 0.644 178.197 177.584 -0.052 0.000 1.695 83 A CA -0.493 51.492 52.037 -0.086 0.000 1.343 83 A CB -0.527 18.422 19.000 -0.085 0.000 1.078 83 A HN 0.610 nan 8.150 nan 0.000 0.644 84 Q N 0.778 120.552 119.800 -0.043 0.000 2.417 84 Q HA 0.369 4.685 4.340 -0.040 0.000 0.241 84 Q C 0.698 176.741 176.000 0.071 0.000 1.008 84 Q CA 0.008 55.833 55.803 0.037 0.000 0.901 84 Q CB 0.430 29.236 28.738 0.113 0.000 1.259 84 Q HN 0.584 nan 8.270 nan 0.000 0.489 85 K N 0.553 121.007 120.400 0.090 0.000 2.491 85 K HA 0.217 4.513 4.320 -0.040 0.000 0.279 85 K C 0.980 177.671 176.600 0.151 0.000 1.026 85 K CA 0.660 56.993 56.287 0.077 0.000 1.070 85 K CB -0.848 31.680 32.500 0.047 0.000 0.887 85 K HN 0.904 nan 8.250 nan 0.000 0.481 86 G N 0.252 109.110 108.800 0.097 0.000 2.232 86 G HA2 -0.202 3.734 3.960 -0.040 0.000 0.226 86 G HA3 -0.202 3.734 3.960 -0.040 0.000 0.226 86 G C 0.357 175.307 174.900 0.083 0.000 0.996 86 G CA -0.008 45.171 45.100 0.132 0.000 0.626 86 G HN 1.329 nan 8.290 nan 0.000 0.509 87 V N 4.160 124.069 119.914 -0.008 0.000 2.521 87 V HA 0.388 4.485 4.120 -0.040 0.000 0.286 87 V C -1.148 174.777 176.094 -0.281 0.000 1.034 87 V CA -0.919 61.205 62.300 -0.294 0.000 1.045 87 V CB 0.973 32.631 31.823 -0.276 0.000 0.974 87 V HN 0.282 nan 8.190 nan 0.000 0.480 88 P HA 0.205 nan 4.420 nan 0.000 0.266 88 P C -0.844 176.383 177.300 -0.123 0.000 1.195 88 P CA 0.086 63.108 63.100 -0.130 0.000 0.768 88 P CB 0.542 32.247 31.700 0.007 0.000 0.838 89 L N 1.649 122.762 121.223 -0.184 0.000 2.362 89 L HA 0.563 4.879 4.340 -0.040 0.000 0.275 89 L C 0.478 176.994 176.870 -0.590 0.000 0.998 89 L CA -1.330 53.268 54.840 -0.404 0.000 0.820 89 L CB 1.930 43.834 42.059 -0.259 0.000 1.270 89 L HN 0.332 nan 8.230 nan 0.000 0.415 90 A N 4.599 126.708 122.820 -1.184 0.000 2.484 90 A HA 0.296 4.592 4.320 -0.040 0.000 0.268 90 A C -1.406 175.906 177.584 -0.453 0.000 1.114 90 A CA -0.939 50.434 52.037 -1.108 0.000 0.780 90 A CB -0.217 17.785 19.000 -1.663 0.000 1.061 90 A HN 0.617 nan 8.150 nan 0.000 0.505 91 P HA -0.157 nan 4.420 nan 0.000 0.216 91 P C 0.658 177.887 177.300 -0.119 0.000 1.150 91 P CA 1.475 64.506 63.100 -0.116 0.000 0.843 91 P CB 0.166 31.849 31.700 -0.029 0.000 0.787 92 K N -0.641 119.687 120.400 -0.119 0.000 2.410 92 K HA 0.123 4.419 4.320 -0.040 0.000 0.200 92 K C 0.252 176.767 176.600 -0.142 0.000 1.023 92 K CA -0.152 56.079 56.287 -0.093 0.000 1.149 92 K CB -0.052 32.428 32.500 -0.033 0.000 0.859 92 K HN -0.031 nan 8.250 nan 0.000 0.514 93 K N 1.543 121.798 120.400 -0.242 0.000 3.096 93 K HA -0.162 4.134 4.320 -0.040 0.000 0.266 93 K C -0.620 175.847 176.600 -0.221 0.000 1.043 93 K CA 1.111 57.244 56.287 -0.257 0.000 0.758 93 K CB -1.292 31.108 32.500 -0.167 0.000 1.260 93 K HN 0.414 nan 8.250 nan 0.000 0.481 94 D N -0.474 119.771 120.400 -0.258 0.000 2.599 94 D HA 0.081 4.697 4.640 -0.040 0.000 0.249 94 D C 0.198 176.457 176.300 -0.068 0.000 1.313 94 D CA -0.400 53.530 54.000 -0.118 0.000 0.815 94 D CB -0.080 40.709 40.800 -0.019 0.000 1.077 94 D HN 0.439 nan 8.370 nan 0.000 0.492 95 W N -0.578 120.574 121.300 -0.246 0.000 3.057 95 W HA 0.588 5.224 4.660 -0.040 0.000 0.328 95 W C -2.279 174.098 176.519 -0.237 0.000 1.232 95 W CA -1.282 55.810 57.345 -0.421 0.000 1.187 95 W CB 0.395 29.320 29.460 -0.892 0.000 1.417 95 W HN -0.177 nan 8.180 nan 0.000 0.569 96 I N 2.181 122.869 120.570 0.196 0.000 2.619 96 I HA 0.663 4.809 4.170 -0.040 0.000 0.292 96 I C -0.463 175.854 176.117 0.334 0.000 1.100 96 I CA -0.637 60.742 61.300 0.131 0.000 1.043 96 I CB 1.940 39.940 38.000 -0.000 0.000 1.239 96 I HN 0.648 nan 8.210 nan 0.000 0.420 97 A N 6.970 129.951 122.820 0.269 0.000 2.331 97 A HA 0.575 4.871 4.320 -0.040 0.000 0.283 97 A C 0.011 177.644 177.584 0.081 0.000 1.142 97 A CA -0.293 51.878 52.037 0.223 0.000 0.812 97 A CB 0.737 19.821 19.000 0.140 0.000 1.074 97 A HN 0.890 nan 8.150 nan 0.000 0.497 98 L N 1.415 122.680 121.223 0.071 0.000 2.766 98 L HA 0.228 4.544 4.340 -0.040 0.000 0.241 98 L C 0.746 177.618 176.870 0.003 0.000 1.080 98 L CA 0.802 55.653 54.840 0.018 0.000 0.909 98 L CB 0.343 42.418 42.059 0.026 0.000 1.277 98 L HN 0.867 nan 8.230 nan 0.000 0.510 99 S N -1.244 114.474 115.700 0.030 0.000 2.611 99 S HA 0.759 5.205 4.470 -0.040 0.000 0.268 99 S C -0.760 173.867 174.600 0.046 0.000 1.156 99 S CA -0.217 57.996 58.200 0.022 0.000 0.817 99 S CB 1.820 65.011 63.200 -0.015 0.000 1.122 99 S HN 0.042 nan 8.310 nan 0.000 0.466 100 G N 0.067 108.897 108.800 0.049 0.000 2.619 100 G HA2 0.740 4.676 3.960 -0.040 0.000 0.296 100 G HA3 0.740 4.676 3.960 -0.040 0.000 0.296 100 G C -1.675 173.294 174.900 0.114 0.000 1.334 100 G CA -1.030 44.050 45.100 -0.034 0.000 0.934 100 G HN 0.759 nan 8.290 nan 0.000 0.476 101 R N -0.149 120.375 120.500 0.039 0.000 2.686 101 R HA 0.695 5.011 4.340 -0.040 0.000 0.286 101 R C -0.799 175.598 176.300 0.162 0.000 0.969 101 R CA -0.720 55.509 56.100 0.214 0.000 0.898 101 R CB 2.324 32.742 30.300 0.197 0.000 1.183 101 R HN 0.499 nan 8.270 nan 0.000 0.456 102 S N 1.440 117.312 115.700 0.288 0.000 2.503 102 S HA 0.411 4.857 4.470 -0.040 0.000 0.301 102 S C -0.358 174.308 174.600 0.110 0.000 1.087 102 S CA -0.906 57.387 58.200 0.155 0.000 1.042 102 S CB 0.777 64.106 63.200 0.215 0.000 1.043 102 S HN 0.365 nan 8.310 nan 0.000 0.489 103 R N 1.978 122.489 120.500 0.019 0.000 2.679 103 R HA 0.379 4.695 4.340 -0.040 0.000 0.268 103 R C -0.203 176.027 176.300 -0.116 0.000 1.044 103 R CA -0.072 56.005 56.100 -0.038 0.000 1.105 103 R CB 0.331 30.597 30.300 -0.057 0.000 0.989 103 R HN 0.471 nan 8.270 nan 0.000 0.447 104 V N 1.593 121.382 119.914 -0.207 0.000 3.216 104 V HA 0.378 4.474 4.120 -0.040 0.000 0.302 104 V C -1.191 174.708 176.094 -0.325 0.000 1.286 104 V CA -0.846 61.200 62.300 -0.424 0.000 1.048 104 V CB 2.951 34.373 31.823 -0.669 0.000 1.081 104 V HN 0.392 nan 8.190 nan 0.000 0.442 105 V N 3.793 123.503 119.914 -0.340 0.000 2.370 105 V HA 0.500 4.596 4.120 -0.040 0.000 0.283 105 V C -0.081 175.911 176.094 -0.171 0.000 1.023 105 V CA -0.482 61.665 62.300 -0.254 0.000 0.857 105 V CB 1.491 33.166 31.823 -0.248 0.000 0.985 105 V HN 0.677 nan 8.190 nan 0.000 0.443 106 V N 7.768 127.587 119.914 -0.158 0.000 2.539 106 V HA 0.735 4.831 4.120 -0.040 0.000 0.292 106 V C -0.932 175.185 176.094 0.038 0.000 1.045 106 V CA -0.199 62.013 62.300 -0.146 0.000 0.945 106 V CB 1.433 33.163 31.823 -0.155 0.000 0.993 106 V HN 0.875 nan 8.190 nan 0.000 0.464 107 Y N 2.698 122.953 120.300 -0.075 0.000 2.534 107 Y HA 0.608 5.139 4.550 -0.032 0.000 0.345 107 Y C -0.762 175.182 175.900 0.073 0.000 1.031 107 Y CA -1.733 56.382 58.100 0.025 0.000 1.022 107 Y CB 1.250 39.750 38.460 0.065 0.000 1.292 107 Y HN 0.565 nan 8.280 nan 0.000 0.459 108 D N 2.322 122.830 120.400 0.180 0.000 2.344 108 D HA 0.015 4.632 4.640 -0.040 0.000 0.253 108 D C 0.879 177.332 176.300 0.256 0.000 1.255 108 D CA 0.223 54.310 54.000 0.145 0.000 0.894 108 D CB 0.179 41.062 40.800 0.139 0.000 1.067 108 D HN 0.961 nan 8.370 nan 0.000 0.492 109 H N 0.625 119.697 119.070 0.003 0.000 2.559 109 H HA -0.040 4.493 4.556 -0.039 0.000 0.273 109 H C 1.284 176.687 175.328 0.124 0.000 1.000 109 H CA 1.176 57.301 56.048 0.129 0.000 1.195 109 H CB 0.264 30.036 29.762 0.017 0.000 1.368 109 H HN 0.298 nan 8.280 nan 0.000 0.592 110 T N -2.359 112.145 114.554 -0.083 0.000 3.100 110 T HA 0.125 4.451 4.350 -0.040 0.000 0.253 110 T C 1.497 176.189 174.700 -0.013 0.000 1.118 110 T CA 0.251 62.276 62.100 -0.125 0.000 1.058 110 T CB 0.137 68.954 68.868 -0.084 0.000 0.953 110 T HN 0.422 nan 8.240 nan 0.000 0.515 111 K N -0.330 120.106 120.400 0.060 0.000 2.424 111 K HA 0.449 4.746 4.320 -0.040 0.000 0.198 111 K C 0.141 176.788 176.600 0.079 0.000 1.190 111 K CA 0.109 56.434 56.287 0.063 0.000 0.935 111 K CB 0.751 33.297 32.500 0.076 0.000 1.087 111 K HN 0.274 nan 8.250 nan 0.000 0.524 112 L N 0.458 121.775 121.223 0.156 0.000 2.327 112 L HA 0.380 4.697 4.340 -0.040 0.000 0.258 112 L C -0.381 176.597 176.870 0.180 0.000 1.024 112 L CA -0.892 54.030 54.840 0.138 0.000 0.825 112 L CB 2.173 44.341 42.059 0.181 0.000 1.386 112 L HN -0.005 nan 8.230 nan 0.000 0.417 113 S N -1.789 113.926 115.700 0.025 0.000 2.709 113 S HA 0.300 4.746 4.470 -0.040 0.000 0.302 113 S C 0.500 174.960 174.600 -0.233 0.000 1.127 113 S CA -0.684 57.528 58.200 0.020 0.000 0.905 113 S CB 1.877 65.100 63.200 0.039 0.000 1.151 113 S HN 0.754 nan 8.310 nan 0.000 0.510 114 E N 0.633 120.744 120.200 -0.147 0.000 2.130 114 E HA -0.252 4.074 4.350 -0.040 0.000 0.196 114 E C 2.232 178.721 176.600 -0.185 0.000 0.998 114 E CA 1.846 58.133 56.400 -0.188 0.000 0.806 114 E CB -0.532 29.205 29.700 0.061 0.000 0.738 114 E HN 0.780 nan 8.360 nan 0.000 0.459 115 K N 1.065 121.409 120.400 -0.092 0.000 2.147 115 K HA -0.159 4.137 4.320 -0.040 0.000 0.205 115 K C 1.587 178.127 176.600 -0.099 0.000 1.049 115 K CA 1.736 57.981 56.287 -0.070 0.000 0.936 115 K CB -0.609 31.871 32.500 -0.033 0.000 0.722 115 K HN 0.214 nan 8.250 nan 0.000 0.446 116 D N -0.220 120.107 120.400 -0.121 0.000 2.312 116 D HA -0.003 4.614 4.640 -0.040 0.000 0.211 116 D C 0.594 176.872 176.300 -0.037 0.000 0.964 116 D CA 0.317 54.262 54.000 -0.092 0.000 0.877 116 D CB -0.005 40.745 40.800 -0.082 0.000 0.924 116 D HN 0.343 nan 8.370 nan 0.000 0.515 117 M N 1.017 120.484 119.600 -0.222 0.000 2.198 117 M HA 0.094 4.551 4.480 -0.040 0.000 0.315 117 M C 0.761 176.910 176.300 -0.252 0.000 1.134 117 M CA 0.261 55.342 55.300 -0.365 0.000 1.171 117 M CB 0.582 32.401 32.600 -1.303 0.000 1.413 117 M HN -0.202 nan 8.290 nan 0.000 0.467 118 E N 1.029 121.071 120.200 -0.264 0.000 2.222 118 E HA 0.328 4.654 4.350 -0.040 0.000 0.272 118 E C 0.694 177.352 176.600 0.097 0.000 0.982 118 E CA -0.181 56.107 56.400 -0.186 0.000 0.842 118 E CB 0.850 30.198 29.700 -0.586 0.000 1.144 118 E HN 0.621 nan 8.360 nan 0.000 0.397 119 K N 0.809 121.279 120.400 0.117 0.000 2.296 119 K HA 0.007 4.303 4.320 -0.040 0.000 0.200 119 K C 1.183 177.954 176.600 0.286 0.000 1.048 119 K CA 0.977 57.414 56.287 0.249 0.000 0.966 119 K CB 0.307 32.885 32.500 0.130 0.000 0.754 119 K HN 0.263 nan 8.250 nan 0.000 0.466 120 S N -1.282 114.513 115.700 0.158 0.000 2.536 120 S HA 0.386 4.832 4.470 -0.040 0.000 0.287 120 S C 0.753 175.445 174.600 0.153 0.000 1.101 120 S CA -0.148 58.130 58.200 0.130 0.000 0.950 120 S CB 1.847 65.095 63.200 0.081 0.000 1.056 120 S HN 0.259 nan 8.310 nan 0.000 0.481 121 V N 5.919 125.928 119.914 0.158 0.000 2.568 121 V HA -0.106 3.990 4.120 -0.040 0.000 0.253 121 V C 1.902 178.185 176.094 0.316 0.000 1.072 121 V CA 2.011 64.473 62.300 0.271 0.000 1.084 121 V CB -0.744 31.102 31.823 0.038 0.000 0.676 121 V HN 0.871 nan 8.190 nan 0.000 0.469 122 L N -0.322 120.961 121.223 0.100 0.000 2.127 122 L HA -0.188 4.128 4.340 -0.040 0.000 0.211 122 L C 2.105 179.135 176.870 0.266 0.000 1.089 122 L CA 1.885 56.841 54.840 0.194 0.000 0.757 122 L CB -0.650 41.444 42.059 0.059 0.000 0.899 122 L HN 0.358 nan 8.230 nan 0.000 0.434 123 D N -1.485 118.979 120.400 0.108 0.000 2.347 123 D HA -0.105 4.511 4.640 -0.040 0.000 0.213 123 D C 1.864 178.113 176.300 -0.085 0.000 0.985 123 D CA 0.722 54.725 54.000 0.006 0.000 0.879 123 D CB 0.020 40.777 40.800 -0.073 0.000 0.919 123 D HN 0.291 nan 8.370 nan 0.000 0.526 124 Y N 0.826 121.078 120.300 -0.081 0.000 2.439 124 Y HA 0.070 4.596 4.550 -0.040 0.000 0.292 124 Y C 1.937 177.749 175.900 -0.147 0.000 1.130 124 Y CA 0.580 58.428 58.100 -0.421 0.000 1.254 124 Y CB -0.107 38.072 38.460 -0.468 0.000 1.000 124 Y HN -0.102 nan 8.280 nan 0.000 0.554 125 A N 0.484 123.352 122.820 0.079 0.000 2.648 125 A HA 0.300 4.596 4.320 -0.040 0.000 0.269 125 A C 0.537 178.141 177.584 0.034 0.000 1.392 125 A CA 0.336 52.335 52.037 -0.063 0.000 1.019 125 A CB -1.275 17.547 19.000 -0.296 0.000 1.009 125 A HN 0.256 nan 8.150 nan 0.000 0.565 126 T N -5.402 109.232 114.554 0.133 0.000 2.907 126 T HA 0.564 4.891 4.350 -0.040 0.000 0.290 126 T C -2.473 172.314 174.700 0.145 0.000 1.066 126 T CA -1.789 60.386 62.100 0.126 0.000 1.012 126 T CB 1.612 70.560 68.868 0.133 0.000 1.184 126 T HN -0.114 nan 8.240 nan 0.000 0.522 127 P HA -0.038 nan 4.420 nan 0.000 0.219 127 P C 1.398 178.714 177.300 0.027 0.000 1.146 127 P CA 0.898 64.029 63.100 0.051 0.000 0.808 127 P CB 0.098 31.811 31.700 0.021 0.000 0.779 128 K N -1.432 118.975 120.400 0.011 0.000 2.160 128 K HA -0.164 4.132 4.320 -0.040 0.000 0.206 128 K C 0.764 177.185 176.600 -0.299 0.000 1.047 128 K CA 1.330 57.529 56.287 -0.146 0.000 0.930 128 K CB -0.325 32.083 32.500 -0.152 0.000 0.720 128 K HN 0.207 nan 8.250 nan 0.000 0.450 129 W N 1.645 122.951 121.300 0.010 0.000 3.223 129 W HA 0.209 4.857 4.660 -0.020 0.000 0.389 129 W C -0.122 176.424 176.519 0.044 0.000 1.118 129 W CA -0.656 56.717 57.345 0.045 0.000 1.902 129 W CB 0.378 29.895 29.460 0.095 0.000 1.094 129 W HN -0.155 nan 8.180 nan 0.000 0.666 130 K N 0.753 121.242 120.400 0.148 0.000 2.447 130 K HA 0.220 4.517 4.320 -0.040 0.000 0.281 130 K C 1.364 178.025 176.600 0.101 0.000 1.031 130 K CA 1.201 57.553 56.287 0.108 0.000 1.019 130 K CB 0.287 32.818 32.500 0.051 0.000 0.918 130 K HN 0.265 nan 8.250 nan 0.000 0.476 131 G N 3.708 112.576 108.800 0.113 0.000 2.166 131 G HA2 -0.312 3.624 3.960 -0.040 0.000 0.260 131 G HA3 -0.312 3.624 3.960 -0.040 0.000 0.260 131 G C 0.458 175.451 174.900 0.154 0.000 0.986 131 G CA 0.969 46.133 45.100 0.107 0.000 0.683 131 G HN 0.763 nan 8.290 nan 0.000 0.527 132 K N -1.333 119.209 120.400 0.237 0.000 2.438 132 K HA 0.441 4.738 4.320 -0.040 0.000 0.206 132 K C -0.069 176.801 176.600 0.450 0.000 1.081 132 K CA -0.243 56.239 56.287 0.325 0.000 1.053 132 K CB 1.094 33.778 32.500 0.306 0.000 0.908 132 K HN 0.336 nan 8.250 nan 0.000 0.556 133 I N 0.657 121.449 120.570 0.370 0.000 2.447 133 I HA 0.350 4.497 4.170 -0.040 0.000 0.287 133 I C -0.528 175.745 176.117 0.260 0.000 1.023 133 I CA -0.652 60.802 61.300 0.257 0.000 1.083 133 I CB 1.477 39.565 38.000 0.147 0.000 1.245 133 I HN 0.017 nan 8.210 nan 0.000 0.434 134 G N 6.586 115.535 108.800 0.248 0.000 2.420 134 G HA2 0.509 4.445 3.960 -0.040 0.000 0.284 134 G HA3 0.509 4.445 3.960 -0.040 0.000 0.284 134 G C -1.467 173.605 174.900 0.286 0.000 1.177 134 G CA -0.236 45.070 45.100 0.343 0.000 0.841 134 G HN 0.691 nan 8.290 nan 0.000 0.527 135 Y N -1.285 119.066 120.300 0.084 0.000 2.615 135 Y HA 0.684 5.209 4.550 -0.041 0.000 0.341 135 Y C -1.032 174.806 175.900 -0.103 0.000 1.089 135 Y CA -1.856 56.234 58.100 -0.016 0.000 1.049 135 Y CB 1.605 40.019 38.460 -0.078 0.000 1.296 135 Y HN 0.367 nan 8.280 nan 0.000 0.470 136 V N 2.417 122.210 119.914 -0.203 0.000 2.320 136 V HA 0.183 4.279 4.120 -0.040 0.000 0.268 136 V C 0.714 176.465 176.094 -0.571 0.000 1.021 136 V CA 0.098 62.211 62.300 -0.311 0.000 0.813 136 V CB 0.271 32.037 31.823 -0.096 0.000 1.054 136 V HN 1.023 nan 8.190 nan 0.000 0.444 137 S N 1.778 117.040 115.700 -0.730 0.000 2.447 137 S HA -0.162 4.284 4.470 -0.040 0.000 0.233 137 S C 1.734 176.155 174.600 -0.298 0.000 1.006 137 S CA 1.486 59.149 58.200 -0.895 0.000 0.957 137 S CB -0.342 62.620 63.200 -0.397 0.000 0.773 137 S HN 0.858 nan 8.310 nan 0.000 0.507 138 T N -0.119 114.331 114.554 -0.173 0.000 3.129 138 T HA 0.202 4.528 4.350 -0.040 0.000 0.251 138 T C 0.790 175.508 174.700 0.030 0.000 1.117 138 T CA 0.221 62.300 62.100 -0.035 0.000 1.034 138 T CB -0.376 68.466 68.868 -0.044 0.000 0.968 138 T HN 0.469 nan 8.240 nan 0.000 0.526 139 S N 0.422 116.153 115.700 0.051 0.000 2.545 139 S HA 0.510 4.957 4.470 -0.040 0.000 0.275 139 S C 1.783 176.486 174.600 0.172 0.000 1.299 139 S CA -0.168 58.098 58.200 0.110 0.000 1.048 139 S CB 1.017 64.285 63.200 0.113 0.000 0.938 139 S HN 0.323 nan 8.310 nan 0.000 0.496 140 G N 2.791 111.669 108.800 0.130 0.000 2.469 140 G HA2 -0.130 3.806 3.960 -0.040 0.000 0.219 140 G HA3 -0.130 3.806 3.960 -0.040 0.000 0.219 140 G C 1.529 176.506 174.900 0.128 0.000 1.150 140 G CA 0.827 45.997 45.100 0.117 0.000 0.763 140 G HN 1.159 nan 8.290 nan 0.000 0.561 141 A N 0.002 122.907 122.820 0.142 0.000 1.968 141 A HA 0.173 4.469 4.320 -0.040 0.000 0.217 141 A C 2.116 179.789 177.584 0.148 0.000 1.169 141 A CA 1.319 53.428 52.037 0.121 0.000 0.638 141 A CB -0.434 18.636 19.000 0.117 0.000 0.812 141 A HN 0.410 nan 8.150 nan 0.000 0.446 142 F N -0.053 119.947 119.950 0.083 0.000 2.186 142 F HA -0.113 4.389 4.527 -0.041 0.000 0.299 142 F C 1.789 177.664 175.800 0.125 0.000 1.090 142 F CA 1.577 59.656 58.000 0.131 0.000 1.307 142 F CB -0.124 38.965 39.000 0.149 0.000 1.019 142 F HN 0.207 nan 8.300 nan 0.000 0.489 143 L N 0.733 122.098 121.223 0.238 0.000 2.046 143 L HA -0.177 4.139 4.340 -0.040 0.000 0.208 143 L C 2.320 179.196 176.870 0.009 0.000 1.077 143 L CA 1.788 56.701 54.840 0.122 0.000 0.747 143 L CB -0.892 41.251 42.059 0.140 0.000 0.896 143 L HN 0.084 nan 8.230 nan 0.000 0.432 144 E N -0.698 119.510 120.200 0.013 0.000 2.110 144 E HA -0.297 4.029 4.350 -0.040 0.000 0.193 144 E C 2.099 178.647 176.600 -0.087 0.000 0.988 144 E CA 1.303 57.690 56.400 -0.022 0.000 0.804 144 E CB -0.220 29.477 29.700 -0.005 0.000 0.745 144 E HN 0.562 nan 8.360 nan 0.000 0.458 145 Q N 0.926 120.641 119.800 -0.142 0.000 2.124 145 Q HA -0.106 4.210 4.340 -0.040 0.000 0.202 145 Q C 2.145 177.940 176.000 -0.340 0.000 0.977 145 Q CA 1.251 56.896 55.803 -0.264 0.000 0.850 145 Q CB -0.176 28.373 28.738 -0.314 0.000 0.901 145 Q HN 0.099 nan 8.270 nan 0.000 0.429 146 V N -0.654 119.084 119.914 -0.293 0.000 2.358 146 V HA -0.212 3.884 4.120 -0.040 0.000 0.246 146 V C 2.260 178.284 176.094 -0.117 0.000 1.047 146 V CA 1.488 63.669 62.300 -0.199 0.000 1.035 146 V CB -0.585 31.178 31.823 -0.100 0.000 0.658 146 V HN 0.246 nan 8.190 nan 0.000 0.452 147 V N 0.503 120.373 119.914 -0.073 0.000 2.287 147 V HA -0.294 3.802 4.120 -0.040 0.000 0.248 147 V C 2.726 178.793 176.094 -0.045 0.000 1.053 147 V CA 2.205 64.492 62.300 -0.021 0.000 1.027 147 V CB -1.145 30.677 31.823 -0.001 0.000 0.646 147 V HN 0.567 nan 8.190 nan 0.000 0.447 148 A N -0.638 122.128 122.820 -0.089 0.000 1.930 148 A HA -0.130 4.166 4.320 -0.040 0.000 0.217 148 A C 2.231 179.741 177.584 -0.123 0.000 1.175 148 A CA 1.649 53.629 52.037 -0.095 0.000 0.627 148 A CB -0.486 18.445 19.000 -0.116 0.000 0.815 148 A HN 0.495 nan 8.150 nan 0.000 0.443 149 L N -0.879 120.230 121.223 -0.191 0.000 2.046 149 L HA -0.157 4.159 4.340 -0.040 0.000 0.208 149 L C 2.958 179.765 176.870 -0.104 0.000 1.077 149 L CA 1.510 56.224 54.840 -0.210 0.000 0.747 149 L CB -0.395 41.459 42.059 -0.342 0.000 0.896 149 L HN 0.511 nan 8.230 nan 0.000 0.432 150 S N -0.076 115.590 115.700 -0.056 0.000 2.353 150 S HA -0.223 4.223 4.470 -0.040 0.000 0.222 150 S C 1.998 176.602 174.600 0.006 0.000 1.035 150 S CA 1.536 59.745 58.200 0.015 0.000 1.025 150 S CB -0.014 63.241 63.200 0.091 0.000 0.902 150 S HN 0.311 nan 8.310 nan 0.000 0.440 151 K N -0.016 120.380 120.400 -0.006 0.000 2.097 151 K HA 0.011 4.307 4.320 -0.040 0.000 0.206 151 K C 2.211 178.800 176.600 -0.019 0.000 1.049 151 K CA 1.618 57.900 56.287 -0.009 0.000 0.933 151 K CB -0.188 32.307 32.500 -0.008 0.000 0.717 151 K HN 0.439 nan 8.250 nan 0.000 0.442 152 M N -0.131 119.447 119.600 -0.036 0.000 2.394 152 M HA -0.021 4.436 4.480 -0.040 0.000 0.266 152 M C 1.247 177.526 176.300 -0.035 0.000 1.098 152 M CA 1.108 56.385 55.300 -0.038 0.000 1.149 152 M CB 0.511 33.077 32.600 -0.057 0.000 1.369 152 M HN -0.127 nan 8.290 nan 0.000 0.450 153 K N -0.152 120.223 120.400 -0.041 0.000 2.440 153 K HA 0.382 4.679 4.320 -0.040 0.000 0.207 153 K C 0.427 177.020 176.600 -0.012 0.000 1.112 153 K CA 0.535 56.803 56.287 -0.032 0.000 1.036 153 K CB 1.247 33.716 32.500 -0.052 0.000 0.935 153 K HN 0.356 nan 8.250 nan 0.000 0.564 154 G N 1.964 110.762 108.800 -0.004 0.000 2.746 154 G HA2 -0.208 3.728 3.960 -0.040 0.000 0.685 154 G HA3 -0.208 3.728 3.960 -0.040 0.000 0.685 154 G C -0.140 174.781 174.900 0.036 0.000 1.350 154 G CA -0.204 44.906 45.100 0.016 0.000 0.837 154 G HN 0.009 nan 8.290 nan 0.000 0.564 155 D N 0.647 121.087 120.400 0.066 0.000 2.178 155 D HA 0.031 4.647 4.640 -0.040 0.000 0.202 155 D C 2.801 179.142 176.300 0.068 0.000 0.974 155 D CA 2.613 56.672 54.000 0.100 0.000 0.841 155 D CB -0.161 40.731 40.800 0.152 0.000 0.953 155 D HN 0.904 nan 8.370 nan 0.000 0.478 156 K N 0.584 121.016 120.400 0.053 0.000 2.057 156 K HA -0.058 4.238 4.320 -0.040 0.000 0.206 156 K C 2.299 178.929 176.600 0.051 0.000 1.050 156 K CA 1.221 57.536 56.287 0.047 0.000 0.935 156 K CB -1.134 31.388 32.500 0.037 0.000 0.715 156 K HN 0.094 nan 8.250 nan 0.000 0.439 157 V N 0.921 120.861 119.914 0.043 0.000 2.343 157 V HA -0.181 3.915 4.120 -0.040 0.000 0.247 157 V C 2.928 179.067 176.094 0.074 0.000 1.051 157 V CA 1.854 64.182 62.300 0.047 0.000 1.036 157 V CB -0.690 31.141 31.823 0.012 0.000 0.654 157 V HN 0.679 nan 8.190 nan 0.000 0.451 158 A N -0.211 122.641 122.820 0.052 0.000 1.877 158 A HA -0.212 4.085 4.320 -0.040 0.000 0.216 158 A C 2.168 179.842 177.584 0.149 0.000 1.186 158 A CA 2.154 54.236 52.037 0.075 0.000 0.620 158 A CB -0.624 18.393 19.000 0.028 0.000 0.822 158 A HN 0.439 nan 8.150 nan 0.000 0.443 159 L N 0.452 121.731 121.223 0.094 0.000 2.046 159 L HA -0.155 4.162 4.340 -0.040 0.000 0.208 159 L C 2.017 178.941 176.870 0.089 0.000 1.077 159 L CA 2.535 57.421 54.840 0.077 0.000 0.747 159 L CB -0.867 41.221 42.059 0.048 0.000 0.896 159 L HN 0.516 nan 8.230 nan 0.000 0.432 160 N N -1.550 117.209 118.700 0.099 0.000 2.166 160 N HA -0.284 4.432 4.740 -0.040 0.000 0.186 160 N C 1.679 177.264 175.510 0.125 0.000 1.019 160 N CA 1.536 54.641 53.050 0.091 0.000 0.856 160 N CB -0.414 38.124 38.487 0.085 0.000 0.993 160 N HN 0.535 nan 8.380 nan 0.000 0.426 161 W N 0.798 122.083 121.300 -0.026 0.000 2.379 161 W HA 0.011 4.645 4.660 -0.043 0.000 0.307 161 W C 1.699 178.189 176.519 -0.048 0.000 1.200 161 W CA 1.178 58.501 57.345 -0.037 0.000 1.297 161 W CB -0.483 28.945 29.460 -0.052 0.000 1.140 161 W HN 0.066 nan 8.180 nan 0.000 0.507 162 L N 0.562 121.810 121.223 0.042 0.000 2.056 162 L HA -0.205 4.111 4.340 -0.040 0.000 0.207 162 L C 2.508 179.285 176.870 -0.154 0.000 1.078 162 L CA 1.581 56.352 54.840 -0.116 0.000 0.749 162 L CB -0.856 41.242 42.059 0.065 0.000 0.901 162 L HN -0.108 nan 8.230 nan 0.000 0.433 163 K N -0.066 120.294 120.400 -0.066 0.000 2.097 163 K HA -0.104 4.192 4.320 -0.040 0.000 0.206 163 K C 2.133 178.673 176.600 -0.099 0.000 1.049 163 K CA 1.231 57.482 56.287 -0.060 0.000 0.933 163 K CB -0.406 32.085 32.500 -0.014 0.000 0.717 163 K HN 0.404 nan 8.250 nan 0.000 0.442 164 G N 1.197 109.923 108.800 -0.124 0.000 2.408 164 G HA2 -0.190 3.746 3.960 -0.040 0.000 0.217 164 G HA3 -0.190 3.746 3.960 -0.040 0.000 0.217 164 G C 1.466 176.226 174.900 -0.233 0.000 1.150 164 G CA 0.371 45.391 45.100 -0.133 0.000 0.776 164 G HN 0.082 nan 8.290 nan 0.000 0.542 165 L N 0.000 120.954 121.223 -0.449 0.000 2.056 165 L HA -0.011 4.305 4.340 -0.040 0.000 0.207 165 L C 2.743 179.351 176.870 -0.437 0.000 1.078 165 L CA 1.460 55.902 54.840 -0.664 0.000 0.749 165 L CB -0.313 41.007 42.059 -1.232 0.000 0.901 165 L HN 0.201 nan 8.230 nan 0.000 0.433 166 K N 0.735 120.965 120.400 -0.283 0.000 2.044 166 K HA -0.274 4.022 4.320 -0.040 0.000 0.210 166 K C 2.036 178.609 176.600 -0.045 0.000 1.049 166 K CA 1.911 58.142 56.287 -0.092 0.000 0.927 166 K CB -0.123 32.339 32.500 -0.063 0.000 0.713 166 K HN 0.250 nan 8.250 nan 0.000 0.443 167 E N -0.913 119.251 120.200 -0.061 0.000 2.107 167 E HA -0.111 4.215 4.350 -0.040 0.000 0.191 167 E C 1.134 177.732 176.600 -0.004 0.000 0.982 167 E CA 1.060 57.445 56.400 -0.025 0.000 0.809 167 E CB 0.171 29.858 29.700 -0.022 0.000 0.756 167 E HN 0.386 nan 8.360 nan 0.000 0.459 168 N N -0.671 118.023 118.700 -0.011 0.000 2.332 168 N HA 0.067 4.783 4.740 -0.040 0.000 0.190 168 N C 0.411 175.971 175.510 0.084 0.000 1.117 168 N CA 0.398 53.472 53.050 0.041 0.000 0.883 168 N CB 1.052 39.575 38.487 0.060 0.000 1.089 168 N HN -0.006 nan 8.380 nan 0.000 0.480 169 G N 0.729 109.572 108.800 0.072 0.000 2.477 169 G HA2 0.405 4.341 3.960 -0.040 0.000 0.304 169 G HA3 0.405 4.341 3.960 -0.040 0.000 0.304 169 G C -0.437 174.625 174.900 0.270 0.000 1.175 169 G CA -0.326 44.907 45.100 0.221 0.000 0.907 169 G HN -0.043 nan 8.290 nan 0.000 0.509 170 K N 0.326 120.839 120.400 0.188 0.000 2.240 170 K HA 0.298 4.594 4.320 -0.040 0.000 0.271 170 K C -0.885 175.395 176.600 -0.533 0.000 1.018 170 K CA -0.670 55.541 56.287 -0.128 0.000 0.874 170 K CB 2.079 34.519 32.500 -0.099 0.000 1.098 170 K HN 0.252 nan 8.250 nan 0.000 0.458 171 L N 4.304 125.071 121.223 -0.759 0.000 2.319 171 L HA 0.285 4.601 4.340 -0.040 0.000 0.280 171 L C -1.395 174.902 176.870 -0.954 0.000 1.099 171 L CA 0.167 54.385 54.840 -1.036 0.000 0.828 171 L CB 0.001 41.637 42.059 -0.705 0.000 1.150 171 L HN 0.416 nan 8.230 nan 0.000 0.442 172 Y N 3.209 123.247 120.300 -0.436 0.000 2.524 172 Y HA 0.590 5.116 4.550 -0.041 0.000 0.344 172 Y C 0.964 176.726 175.900 -0.230 0.000 1.012 172 Y CA -0.316 57.631 58.100 -0.254 0.000 1.068 172 Y CB 1.856 40.206 38.460 -0.183 0.000 1.249 172 Y HN 0.663 nan 8.280 nan 0.000 0.468 173 A N 1.413 124.237 122.820 0.007 0.000 1.968 173 A HA 0.332 4.628 4.320 -0.040 0.000 0.217 173 A C 1.089 178.658 177.584 -0.025 0.000 1.169 173 A CA 1.730 53.744 52.037 -0.039 0.000 0.638 173 A CB -0.450 18.537 19.000 -0.021 0.000 0.812 173 A HN 0.687 nan 8.150 nan 0.000 0.446 174 K N -1.147 119.253 120.400 0.000 0.000 2.536 174 K HA 0.517 4.814 4.320 -0.040 0.000 0.269 174 K C 0.209 176.796 176.600 -0.022 0.000 0.965 174 K CA -0.110 56.173 56.287 -0.007 0.000 0.860 174 K CB 0.117 32.618 32.500 0.002 0.000 1.423 174 K HN 0.063 nan 8.250 nan 0.000 0.438 175 N N 0.595 119.278 118.700 -0.029 0.000 2.104 175 N HA -0.191 4.525 4.740 -0.040 0.000 0.190 175 N C 1.957 177.419 175.510 -0.081 0.000 1.024 175 N CA 2.204 55.217 53.050 -0.061 0.000 0.853 175 N CB -0.177 38.259 38.487 -0.085 0.000 1.008 175 N HN 0.813 nan 8.380 nan 0.000 0.424 176 S N 0.504 116.170 115.700 -0.057 0.000 2.383 176 S HA -0.081 4.366 4.470 -0.040 0.000 0.229 176 S C 2.223 176.774 174.600 -0.082 0.000 1.030 176 S CA 1.176 59.342 58.200 -0.056 0.000 1.002 176 S CB -0.793 62.393 63.200 -0.024 0.000 0.829 176 S HN 0.061 nan 8.310 nan 0.000 0.467 177 V N 2.433 122.299 119.914 -0.080 0.000 2.427 177 V HA -0.044 4.053 4.120 -0.040 0.000 0.248 177 V C 3.123 179.040 176.094 -0.294 0.000 1.051 177 V CA 1.474 63.708 62.300 -0.110 0.000 1.048 177 V CB -1.456 30.355 31.823 -0.020 0.000 0.666 177 V HN 0.669 nan 8.190 nan 0.000 0.456 178 A N -0.088 122.530 122.820 -0.336 0.000 1.902 178 A HA -0.192 4.104 4.320 -0.040 0.000 0.217 178 A C 2.154 179.511 177.584 -0.378 0.000 1.181 178 A CA 2.006 53.697 52.037 -0.577 0.000 0.623 178 A CB -0.555 18.273 19.000 -0.287 0.000 0.818 178 A HN 0.437 nan 8.150 nan 0.000 0.443 179 L N -0.022 121.078 121.223 -0.206 0.000 2.017 179 L HA -0.210 4.106 4.340 -0.040 0.000 0.208 179 L C 2.470 179.269 176.870 -0.119 0.000 1.073 179 L CA 2.409 57.178 54.840 -0.118 0.000 0.745 179 L CB -0.956 41.065 42.059 -0.063 0.000 0.894 179 L HN 0.523 nan 8.230 nan 0.000 0.432 180 Q N -0.635 119.086 119.800 -0.133 0.000 2.112 180 Q HA -0.225 4.091 4.340 -0.040 0.000 0.206 180 Q C 2.243 178.170 176.000 -0.121 0.000 0.987 180 Q CA 1.943 57.682 55.803 -0.106 0.000 0.858 180 Q CB -0.471 28.212 28.738 -0.091 0.000 0.905 180 Q HN 0.697 nan 8.270 nan 0.000 0.420 181 A N 0.177 122.863 122.820 -0.222 0.000 1.972 181 A HA -0.138 4.158 4.320 -0.040 0.000 0.219 181 A C 2.303 179.820 177.584 -0.112 0.000 1.169 181 A CA 1.340 53.253 52.037 -0.207 0.000 0.635 181 A CB -0.551 18.143 19.000 -0.510 0.000 0.810 181 A HN 0.223 nan 8.150 nan 0.000 0.446 182 V N -0.031 119.813 119.914 -0.117 0.000 2.323 182 V HA -0.169 3.927 4.120 -0.040 0.000 0.244 182 V C 2.531 178.624 176.094 -0.001 0.000 1.041 182 V CA 1.926 64.208 62.300 -0.030 0.000 1.025 182 V CB -0.656 31.154 31.823 -0.020 0.000 0.656 182 V HN 0.481 nan 8.190 nan 0.000 0.451 183 E N 0.634 120.825 120.200 -0.015 0.000 2.110 183 E HA -0.171 4.155 4.350 -0.040 0.000 0.193 183 E C 1.869 178.470 176.600 0.002 0.000 0.988 183 E CA 1.033 57.432 56.400 -0.001 0.000 0.804 183 E CB -0.369 29.319 29.700 -0.020 0.000 0.745 183 E HN 0.557 nan 8.360 nan 0.000 0.458 184 N N -0.541 118.153 118.700 -0.009 0.000 2.467 184 N HA -0.001 4.715 4.740 -0.040 0.000 0.184 184 N C 1.054 176.573 175.510 0.015 0.000 1.106 184 N CA 0.939 53.989 53.050 0.000 0.000 0.892 184 N CB 0.729 39.212 38.487 -0.007 0.000 0.969 184 N HN 0.274 nan 8.380 nan 0.000 0.454 185 G N 0.822 109.636 108.800 0.023 0.000 2.157 185 G HA2 -0.326 3.610 3.960 -0.040 0.000 0.248 185 G HA3 -0.326 3.610 3.960 -0.040 0.000 0.248 185 G C 0.747 175.674 174.900 0.046 0.000 0.979 185 G CA 0.542 45.663 45.100 0.037 0.000 0.650 185 G HN 0.461 nan 8.290 nan 0.000 0.529 186 E N -0.901 119.328 120.200 0.048 0.000 2.107 186 E HA 0.263 4.590 4.350 -0.040 0.000 0.191 186 E C 0.763 177.428 176.600 0.109 0.000 0.982 186 E CA 1.318 57.763 56.400 0.076 0.000 0.809 186 E CB 0.177 29.932 29.700 0.091 0.000 0.756 186 E HN 0.601 nan 8.360 nan 0.000 0.459 187 V N 0.856 120.833 119.914 0.105 0.000 2.760 187 V HA 0.238 4.335 4.120 -0.040 0.000 0.309 187 V C -2.213 173.959 176.094 0.129 0.000 1.077 187 V CA -1.675 60.711 62.300 0.143 0.000 0.910 187 V CB 2.180 34.130 31.823 0.212 0.000 1.008 187 V HN 0.032 nan 8.190 nan 0.000 0.424 188 P HA 0.233 nan 4.420 nan 0.000 0.231 188 P C -0.019 177.426 177.300 0.242 0.000 1.168 188 P CA 0.803 64.019 63.100 0.193 0.000 0.779 188 P CB 0.516 32.337 31.700 0.201 0.000 0.844 189 A N -1.207 121.753 122.820 0.234 0.000 2.610 189 A HA 0.752 5.048 4.320 -0.040 0.000 0.291 189 A C -1.695 175.927 177.584 0.063 0.000 1.086 189 A CA -0.158 51.976 52.037 0.162 0.000 0.677 189 A CB 1.316 20.437 19.000 0.201 0.000 1.278 189 A HN 0.143 nan 8.150 nan 0.000 0.414 190 A N 0.124 122.923 122.820 -0.035 0.000 2.606 190 A HA 0.717 5.013 4.320 -0.040 0.000 0.293 190 A C -1.517 175.994 177.584 -0.121 0.000 1.082 190 A CA -0.519 51.488 52.037 -0.050 0.000 0.685 190 A CB 0.828 19.800 19.000 -0.046 0.000 1.284 190 A HN 1.081 nan 8.150 nan 0.000 0.408 191 L N 2.468 123.656 121.223 -0.059 0.000 2.261 191 L HA 0.610 4.926 4.340 -0.040 0.000 0.289 191 L C -0.047 176.826 176.870 0.006 0.000 1.059 191 L CA -0.141 54.673 54.840 -0.042 0.000 0.816 191 L CB 0.014 42.130 42.059 0.095 0.000 1.191 191 L HN 0.760 nan 8.230 nan 0.000 0.431 192 I N -0.463 120.071 120.570 -0.060 0.000 3.516 192 I HA 0.609 4.755 4.170 -0.040 0.000 0.307 192 I C -0.776 175.277 176.117 -0.106 0.000 1.157 192 I CA -1.178 60.080 61.300 -0.069 0.000 0.983 192 I CB 1.893 39.831 38.000 -0.103 0.000 1.351 192 I HN 0.269 nan 8.210 nan 0.000 0.484 193 N N 2.477 121.065 118.700 -0.186 0.000 2.495 193 N HA 0.188 4.904 4.740 -0.040 0.000 0.280 193 N C 0.648 176.000 175.510 -0.264 0.000 1.168 193 N CA -0.434 52.464 53.050 -0.254 0.000 0.978 193 N CB 0.921 39.128 38.487 -0.466 0.000 1.191 193 N HN 0.815 nan 8.380 nan 0.000 0.497 194 N N 1.438 120.115 118.700 -0.037 0.000 2.104 194 N HA -0.244 4.472 4.740 -0.040 0.000 0.190 194 N C 1.384 177.053 175.510 0.265 0.000 1.024 194 N CA 1.763 54.952 53.050 0.232 0.000 0.853 194 N CB -0.553 38.283 38.487 0.582 0.000 1.008 194 N HN 0.711 nan 8.380 nan 0.000 0.424 195 Y N -0.104 120.300 120.300 0.173 0.000 2.293 195 Y HA 0.354 4.881 4.550 -0.038 0.000 0.291 195 Y C 2.878 178.819 175.900 0.068 0.000 1.137 195 Y CA 0.384 58.519 58.100 0.058 0.000 1.202 195 Y CB -0.953 37.440 38.460 -0.112 0.000 0.990 195 Y HN 0.158 nan 8.280 nan 0.000 0.537 196 A N 0.783 123.497 122.820 -0.177 0.000 1.908 196 A HA -0.230 4.066 4.320 -0.040 0.000 0.218 196 A C 2.081 179.678 177.584 0.022 0.000 1.181 196 A CA 1.840 53.837 52.037 -0.066 0.000 0.627 196 A CB -1.526 17.385 19.000 -0.148 0.000 0.818 196 A HN 0.798 nan 8.150 nan 0.000 0.445 197 W N -0.995 120.230 121.300 -0.124 0.000 2.409 197 W HA -0.114 4.524 4.660 -0.037 0.000 0.299 197 W C 1.855 178.291 176.519 -0.140 0.000 1.203 197 W CA 1.708 58.950 57.345 -0.172 0.000 1.298 197 W CB -0.263 29.026 29.460 -0.286 0.000 1.127 197 W HN 0.403 nan 8.180 nan 0.000 0.528 198 Y N 0.672 121.117 120.300 0.243 0.000 2.352 198 Y HA -0.157 4.370 4.550 -0.038 0.000 0.292 198 Y C 2.190 178.131 175.900 0.069 0.000 1.136 198 Y CA 2.073 60.265 58.100 0.152 0.000 1.227 198 Y CB -1.046 37.548 38.460 0.223 0.000 0.991 198 Y HN 0.077 nan 8.280 nan 0.000 0.545 199 N N -0.233 118.561 118.700 0.156 0.000 2.058 199 N HA -0.212 4.504 4.740 -0.040 0.000 0.191 199 N C 1.709 177.224 175.510 0.008 0.000 1.037 199 N CA 1.125 54.265 53.050 0.150 0.000 0.848 199 N CB -0.352 38.187 38.487 0.087 0.000 1.021 199 N HN 0.145 nan 8.380 nan 0.000 0.422 200 L N 1.219 122.355 121.223 -0.146 0.000 2.042 200 L HA -0.102 4.214 4.340 -0.040 0.000 0.210 200 L C 2.139 178.807 176.870 -0.338 0.000 1.076 200 L CA 1.476 56.170 54.840 -0.243 0.000 0.749 200 L CB -0.600 41.264 42.059 -0.326 0.000 0.893 200 L HN 0.117 nan 8.230 nan 0.000 0.432 201 A N -0.644 121.839 122.820 -0.563 0.000 1.930 201 A HA -0.120 4.176 4.320 -0.040 0.000 0.217 201 A C 2.536 179.976 177.584 -0.239 0.000 1.175 201 A CA 2.065 53.755 52.037 -0.577 0.000 0.627 201 A CB -0.846 17.526 19.000 -1.046 0.000 0.815 201 A HN 0.425 nan 8.150 nan 0.000 0.443 202 K N 0.206 120.546 120.400 -0.100 0.000 2.057 202 K HA -0.123 4.174 4.320 -0.040 0.000 0.206 202 K C 1.893 178.447 176.600 -0.076 0.000 1.050 202 K CA 1.814 58.069 56.287 -0.054 0.000 0.935 202 K CB -0.745 31.744 32.500 -0.018 0.000 0.715 202 K HN 0.749 nan 8.250 nan 0.000 0.439 203 E N -0.205 119.954 120.200 -0.068 0.000 2.047 203 E HA -0.163 4.164 4.350 -0.040 0.000 0.191 203 E C 1.461 178.016 176.600 -0.074 0.000 0.987 203 E CA 1.134 57.498 56.400 -0.061 0.000 0.799 203 E CB 0.222 29.892 29.700 -0.050 0.000 0.752 203 E HN 0.360 nan 8.360 nan 0.000 0.449 204 K N -0.817 119.521 120.400 -0.104 0.000 2.367 204 K HA 0.198 4.495 4.320 -0.040 0.000 0.195 204 K C 0.271 176.819 176.600 -0.088 0.000 1.060 204 K CA 0.755 56.986 56.287 -0.093 0.000 1.022 204 K CB 1.399 33.834 32.500 -0.109 0.000 0.894 204 K HN 0.227 nan 8.250 nan 0.000 0.540 205 G N 1.281 110.017 108.800 -0.106 0.000 3.172 205 G HA2 -0.216 3.720 3.960 -0.040 0.000 0.686 205 G HA3 -0.216 3.720 3.960 -0.040 0.000 0.686 205 G C 0.428 175.268 174.900 -0.100 0.000 1.009 205 G CA -0.073 44.977 45.100 -0.083 0.000 0.787 205 G HN -0.038 nan 8.290 nan 0.000 0.559 206 V N 2.040 121.902 119.914 -0.086 0.000 2.392 206 V HA -0.116 3.981 4.120 -0.040 0.000 0.249 206 V C 2.396 178.482 176.094 -0.013 0.000 1.059 206 V CA 3.104 65.368 62.300 -0.060 0.000 1.051 206 V CB -0.258 31.599 31.823 0.057 0.000 0.658 206 V HN 0.869 nan 8.190 nan 0.000 0.455 207 E N -0.001 120.201 120.200 0.003 0.000 2.204 207 E HA -0.210 4.116 4.350 -0.040 0.000 0.195 207 E C 1.523 178.139 176.600 0.027 0.000 0.990 207 E CA 1.517 57.932 56.400 0.026 0.000 0.821 207 E CB -0.155 29.562 29.700 0.029 0.000 0.750 207 E HN 0.784 nan 8.360 nan 0.000 0.477 208 N N -0.320 118.378 118.700 -0.003 0.000 2.336 208 N HA 0.092 4.808 4.740 -0.040 0.000 0.189 208 N C -0.324 175.180 175.510 -0.010 0.000 1.113 208 N CA -0.063 52.984 53.050 -0.005 0.000 0.858 208 N CB 0.464 38.937 38.487 -0.024 0.000 0.970 208 N HN -0.036 nan 8.380 nan 0.000 0.471 209 L N 0.647 121.861 121.223 -0.015 0.000 2.322 209 L HA 0.309 4.625 4.340 -0.040 0.000 0.279 209 L C 1.078 177.985 176.870 0.060 0.000 1.036 209 L CA -0.632 54.203 54.840 -0.009 0.000 0.807 209 L CB 1.760 43.785 42.059 -0.058 0.000 1.226 209 L HN -0.025 nan 8.230 nan 0.000 0.433 210 K N 0.690 121.142 120.400 0.087 0.000 2.217 210 K HA -0.034 4.262 4.320 -0.040 0.000 0.202 210 K C 0.815 177.513 176.600 0.163 0.000 1.051 210 K CA 0.647 57.038 56.287 0.175 0.000 0.952 210 K CB 0.097 32.665 32.500 0.114 0.000 0.736 210 K HN 0.708 nan 8.250 nan 0.000 0.453 211 S N 0.880 116.628 115.700 0.080 0.000 2.585 211 S HA 0.421 4.867 4.470 -0.040 0.000 0.277 211 S C -0.066 174.496 174.600 -0.064 0.000 1.241 211 S CA -1.002 57.205 58.200 0.011 0.000 1.041 211 S CB 1.753 65.022 63.200 0.115 0.000 0.987 211 S HN -0.021 nan 8.310 nan 0.000 0.512 212 R N 0.883 121.038 120.500 -0.576 0.000 2.930 212 R HA 0.585 4.901 4.340 -0.040 0.000 0.257 212 R C -0.970 174.723 176.300 -1.011 0.000 1.107 212 R CA -0.889 54.717 56.100 -0.823 0.000 0.999 212 R CB 1.060 30.875 30.300 -0.808 0.000 1.209 212 R HN 0.711 nan 8.270 nan 0.000 0.486 213 L N 1.220 121.907 121.223 -0.893 0.000 2.317 213 L HA 0.443 4.759 4.340 -0.040 0.000 0.281 213 L C -0.898 175.957 176.870 -0.025 0.000 1.024 213 L CA -0.954 53.528 54.840 -0.597 0.000 0.810 213 L CB 1.255 42.810 42.059 -0.840 0.000 1.240 213 L HN 0.476 nan 8.230 nan 0.000 0.427 214 Y N 3.019 123.267 120.300 -0.087 0.000 2.328 214 Y HA 0.496 5.031 4.550 -0.024 0.000 0.337 214 Y C -1.173 174.598 175.900 -0.215 0.000 0.966 214 Y CA -0.833 57.270 58.100 0.005 0.000 1.136 214 Y CB 1.029 39.499 38.460 0.015 0.000 1.170 214 Y HN 0.269 nan 8.280 nan 0.000 0.470 215 F N 6.090 125.688 119.950 -0.586 0.000 2.415 215 F HA 0.296 4.799 4.527 -0.041 0.000 0.348 215 F C 0.866 176.172 175.800 -0.822 0.000 1.119 215 F CA -0.369 57.322 58.000 -0.515 0.000 1.069 215 F CB 1.659 40.483 39.000 -0.293 0.000 1.124 215 F HN 0.452 nan 8.300 nan 0.000 0.472 216 V N 5.098 124.746 119.914 -0.444 0.000 2.453 216 V HA -0.044 4.052 4.120 -0.040 0.000 0.247 216 V C 1.223 177.092 176.094 -0.376 0.000 1.048 216 V CA 1.285 63.367 62.300 -0.362 0.000 1.049 216 V CB -0.459 31.295 31.823 -0.115 0.000 0.672 216 V HN 0.952 nan 8.190 nan 0.000 0.457 217 R N -0.787 119.520 120.500 -0.322 0.000 3.906 217 R HA -0.271 4.045 4.340 -0.040 0.000 0.449 217 R C 0.667 176.637 176.300 -0.550 0.000 0.241 217 R CA 0.872 56.798 56.100 -0.291 0.000 1.420 217 R CB -1.720 28.500 30.300 -0.134 0.000 1.053 217 R HN 0.913 nan 8.270 nan 0.000 0.539 218 H N 1.251 120.285 119.070 -0.060 0.000 2.594 218 H HA -0.260 4.271 4.556 -0.042 0.000 0.316 218 H C -0.222 175.080 175.328 -0.042 0.000 1.107 218 H CA 1.423 57.444 56.048 -0.045 0.000 1.133 218 H CB -1.912 27.834 29.762 -0.025 0.000 1.459 218 H HN 0.653 nan 8.280 nan 0.000 0.411 219 Q N -1.628 118.115 119.800 -0.094 0.000 2.468 219 Q HA -0.237 4.079 4.340 -0.040 0.000 0.256 219 Q C 0.062 176.015 176.000 -0.079 0.000 0.984 219 Q CA 1.532 57.294 55.803 -0.069 0.000 1.110 219 Q CB -1.164 27.567 28.738 -0.012 0.000 1.527 219 Q HN 0.820 nan 8.270 nan 0.000 0.535 220 D N 0.171 120.460 120.400 -0.186 0.000 2.449 220 D HA 0.022 4.638 4.640 -0.040 0.000 0.236 220 D C -1.278 174.935 176.300 -0.145 0.000 1.149 220 D CA -1.181 52.727 54.000 -0.153 0.000 0.878 220 D CB 0.850 41.493 40.800 -0.261 0.000 1.198 220 D HN -0.153 nan 8.370 nan 0.000 0.446 221 P HA -0.040 nan 4.420 nan 0.000 0.218 221 P C 1.063 178.244 177.300 -0.198 0.000 1.146 221 P CA 1.134 64.127 63.100 -0.178 0.000 0.813 221 P CB 0.104 31.659 31.700 -0.242 0.000 0.778 222 G N -0.492 108.196 108.800 -0.187 0.000 2.744 222 G HA2 -0.018 3.918 3.960 -0.040 0.000 0.211 222 G HA3 -0.018 3.918 3.960 -0.040 0.000 0.211 222 G C 1.273 176.091 174.900 -0.136 0.000 1.143 222 G CA 0.535 45.543 45.100 -0.154 0.000 0.788 222 G HN 0.341 nan 8.290 nan 0.000 0.534 223 A N -0.048 122.682 122.820 -0.149 0.000 2.307 223 A HA 0.468 4.764 4.320 -0.040 0.000 0.218 223 A C 0.868 178.391 177.584 -0.101 0.000 1.228 223 A CA -0.512 51.448 52.037 -0.128 0.000 0.857 223 A CB -0.132 18.764 19.000 -0.174 0.000 0.897 223 A HN 0.318 nan 8.150 nan 0.000 0.495 224 L N 1.179 122.343 121.223 -0.098 0.000 2.667 224 L HA 0.075 4.391 4.340 -0.040 0.000 0.278 224 L C -0.306 176.515 176.870 -0.081 0.000 1.217 224 L CA 0.859 55.653 54.840 -0.077 0.000 0.935 224 L CB 0.285 42.293 42.059 -0.086 0.000 1.193 224 L HN 0.090 nan 8.230 nan 0.000 0.493 225 V N 5.226 125.076 119.914 -0.107 0.000 2.435 225 V HA 0.474 4.570 4.120 -0.040 0.000 0.290 225 V C 0.202 176.056 176.094 -0.399 0.000 1.030 225 V CA -0.536 61.610 62.300 -0.255 0.000 0.881 225 V CB 1.710 33.344 31.823 -0.315 0.000 0.983 225 V HN 0.887 nan 8.190 nan 0.000 0.445 226 S N 3.773 119.261 115.700 -0.354 0.000 2.489 226 S HA 0.709 5.156 4.470 -0.040 0.000 0.291 226 S C -1.095 173.262 174.600 -0.405 0.000 1.151 226 S CA -0.378 57.662 58.200 -0.267 0.000 1.082 226 S CB 0.810 63.952 63.200 -0.095 0.000 1.019 226 S HN 0.530 nan 8.310 nan 0.000 0.492 227 Y N 0.852 121.134 120.300 -0.030 0.000 2.352 227 Y HA 0.444 4.970 4.550 -0.039 0.000 0.339 227 Y C 0.711 176.539 175.900 -0.119 0.000 0.992 227 Y CA -0.668 57.405 58.100 -0.046 0.000 1.100 227 Y CB 1.349 39.806 38.460 -0.004 0.000 1.192 227 Y HN 0.488 nan 8.280 nan 0.000 0.458 228 S N 1.256 116.955 115.700 -0.001 0.000 2.617 228 S HA 0.862 5.309 4.470 -0.040 0.000 0.283 228 S C 0.253 174.814 174.600 -0.064 0.000 1.189 228 S CA -0.352 57.762 58.200 -0.143 0.000 1.036 228 S CB 1.552 64.624 63.200 -0.213 0.000 1.014 228 S HN 0.977 nan 8.310 nan 0.000 0.522 229 G N -0.206 108.524 108.800 -0.117 0.000 2.634 229 G HA2 0.740 4.676 3.960 -0.040 0.000 0.309 229 G HA3 0.740 4.676 3.960 -0.040 0.000 0.309 229 G C -1.941 173.087 174.900 0.212 0.000 1.299 229 G CA -0.146 45.031 45.100 0.128 0.000 0.798 229 G HN 0.990 nan 8.290 nan 0.000 0.490 230 A N -1.616 121.405 122.820 0.335 0.000 2.587 230 A HA 1.057 5.353 4.320 -0.040 0.000 0.293 230 A C -0.564 177.015 177.584 -0.008 0.000 1.087 230 A CA 0.140 52.356 52.037 0.298 0.000 0.692 230 A CB 1.556 20.718 19.000 0.271 0.000 1.291 230 A HN 2.449 nan 8.150 nan 0.000 0.407 231 A N 0.269 123.089 122.820 -0.001 0.000 2.549 231 A HA 0.690 4.986 4.320 -0.040 0.000 0.297 231 A C -1.114 176.516 177.584 0.077 0.000 1.061 231 A CA -0.444 51.528 52.037 -0.108 0.000 0.690 231 A CB 1.215 19.982 19.000 -0.388 0.000 1.287 231 A HN 1.457 nan 8.150 nan 0.000 0.402 232 V N 3.109 123.051 119.914 0.046 0.000 2.465 232 V HA 0.259 4.356 4.120 -0.040 0.000 0.279 232 V C 0.013 176.133 176.094 0.043 0.000 1.045 232 V CA -0.682 61.654 62.300 0.060 0.000 0.938 232 V CB 1.174 33.022 31.823 0.042 0.000 0.986 232 V HN 0.704 nan 8.190 nan 0.000 0.467 233 L N 4.474 125.716 121.223 0.032 0.000 2.410 233 L HA 0.213 4.530 4.340 -0.040 0.000 0.273 233 L C 1.529 178.399 176.870 0.000 0.000 1.152 233 L CA 0.485 55.328 54.840 0.005 0.000 0.855 233 L CB 0.209 42.239 42.059 -0.049 0.000 1.129 233 L HN 0.763 nan 8.230 nan 0.000 0.463 234 K N 3.083 123.485 120.400 0.004 0.000 2.152 234 K HA -0.152 4.145 4.320 -0.040 0.000 0.206 234 K C 1.609 178.206 176.600 -0.005 0.000 1.048 234 K CA 1.579 57.868 56.287 0.003 0.000 0.933 234 K CB 0.288 32.792 32.500 0.007 0.000 0.721 234 K HN 0.790 nan 8.250 nan 0.000 0.447 235 A N 0.400 123.211 122.820 -0.015 0.000 2.167 235 A HA 0.016 4.313 4.320 -0.040 0.000 0.214 235 A C 0.927 178.498 177.584 -0.022 0.000 1.151 235 A CA 0.380 52.405 52.037 -0.020 0.000 0.735 235 A CB -0.192 18.790 19.000 -0.029 0.000 0.802 235 A HN 0.307 nan 8.150 nan 0.000 0.467 236 S N -0.035 115.651 115.700 -0.024 0.000 2.563 236 S HA 0.331 4.777 4.470 -0.040 0.000 0.294 236 S C 0.998 175.592 174.600 -0.010 0.000 1.279 236 S CA 0.677 58.864 58.200 -0.022 0.000 1.069 236 S CB 0.565 63.756 63.200 -0.015 0.000 0.828 236 S HN 0.655 nan 8.310 nan 0.000 0.497 237 K N 3.644 124.039 120.400 -0.009 0.000 2.500 237 K HA 0.251 4.547 4.320 -0.040 0.000 0.206 237 K C 0.477 177.079 176.600 0.003 0.000 1.034 237 K CA 0.378 56.664 56.287 -0.002 0.000 1.179 237 K CB -0.882 31.616 32.500 -0.003 0.000 0.884 237 K HN 0.863 nan 8.250 nan 0.000 0.493 238 N N 0.523 119.226 118.700 0.005 0.000 2.664 238 N HA -0.005 4.712 4.740 -0.040 0.000 0.287 238 N C 0.475 175.999 175.510 0.024 0.000 1.869 238 N CA -0.228 52.831 53.050 0.015 0.000 0.832 238 N CB 0.355 38.850 38.487 0.014 0.000 1.293 238 N HN 0.159 nan 8.380 nan 0.000 0.498 239 Q N 0.190 120.004 119.800 0.022 0.000 2.112 239 Q HA -0.173 4.143 4.340 -0.040 0.000 0.206 239 Q C 1.966 177.993 176.000 0.044 0.000 0.987 239 Q CA 1.747 57.567 55.803 0.029 0.000 0.858 239 Q CB -0.190 28.560 28.738 0.021 0.000 0.905 239 Q HN 0.632 nan 8.270 nan 0.000 0.420 240 A N 1.347 124.193 122.820 0.044 0.000 1.858 240 A HA -0.214 4.082 4.320 -0.040 0.000 0.216 240 A C 1.982 179.619 177.584 0.088 0.000 1.190 240 A CA 1.649 53.719 52.037 0.056 0.000 0.617 240 A CB -0.467 18.559 19.000 0.044 0.000 0.827 240 A HN 0.403 nan 8.150 nan 0.000 0.443 241 E N -0.449 119.808 120.200 0.094 0.000 2.152 241 E HA 0.008 4.335 4.350 -0.040 0.000 0.192 241 E C 2.283 178.984 176.600 0.168 0.000 0.983 241 E CA 0.643 57.135 56.400 0.153 0.000 0.818 241 E CB -0.234 29.544 29.700 0.131 0.000 0.758 241 E HN 0.611 nan 8.360 nan 0.000 0.467 242 A N 1.512 124.394 122.820 0.103 0.000 1.877 242 A HA -0.219 4.077 4.320 -0.040 0.000 0.216 242 A C 2.147 179.811 177.584 0.134 0.000 1.186 242 A CA 1.172 53.269 52.037 0.100 0.000 0.620 242 A CB -0.287 18.750 19.000 0.062 0.000 0.822 242 A HN 0.098 nan 8.150 nan 0.000 0.443 243 Q N -0.504 119.359 119.800 0.106 0.000 2.124 243 Q HA -0.182 4.134 4.340 -0.040 0.000 0.202 243 Q C 2.045 178.121 176.000 0.125 0.000 0.977 243 Q CA 1.817 57.675 55.803 0.092 0.000 0.850 243 Q CB -0.339 28.438 28.738 0.064 0.000 0.901 243 Q HN 0.659 nan 8.270 nan 0.000 0.429 244 K N 0.461 120.969 120.400 0.181 0.000 2.097 244 K HA -0.133 4.163 4.320 -0.040 0.000 0.206 244 K C 1.749 178.556 176.600 0.346 0.000 1.049 244 K CA 0.758 57.207 56.287 0.271 0.000 0.933 244 K CB -0.408 32.286 32.500 0.323 0.000 0.717 244 K HN 0.065 nan 8.250 nan 0.000 0.442 245 F N 0.136 120.074 119.950 -0.020 0.000 2.113 245 F HA -0.139 4.364 4.527 -0.040 0.000 0.297 245 F C 1.757 177.485 175.800 -0.119 0.000 1.103 245 F CA 1.240 58.955 58.000 -0.474 0.000 1.248 245 F CB -0.517 38.077 39.000 -0.678 0.000 0.999 245 F HN -0.163 nan 8.300 nan 0.000 0.475 246 V N 0.657 120.525 119.914 -0.077 0.000 2.295 246 V HA -0.314 3.783 4.120 -0.040 0.000 0.246 246 V C 2.135 178.178 176.094 -0.085 0.000 1.049 246 V CA 2.198 64.428 62.300 -0.117 0.000 1.024 246 V CB -0.808 31.016 31.823 0.002 0.000 0.648 246 V HN 0.266 nan 8.190 nan 0.000 0.447 247 D N -0.307 120.097 120.400 0.007 0.000 2.133 247 D HA -0.222 4.394 4.640 -0.040 0.000 0.195 247 D C 1.867 178.198 176.300 0.051 0.000 0.997 247 D CA 1.474 55.495 54.000 0.036 0.000 0.840 247 D CB -0.413 40.439 40.800 0.087 0.000 0.947 247 D HN 0.492 nan 8.370 nan 0.000 0.452 248 F N 1.204 121.130 119.950 -0.040 0.000 2.171 248 F HA -0.075 4.428 4.527 -0.039 0.000 0.300 248 F C 2.072 177.800 175.800 -0.120 0.000 1.090 248 F CA 0.932 58.926 58.000 -0.009 0.000 1.293 248 F CB -0.233 38.873 39.000 0.176 0.000 1.013 248 F HN -0.113 nan 8.300 nan 0.000 0.486 249 L N -0.154 120.862 121.223 -0.346 0.000 2.131 249 L HA -0.149 4.167 4.340 -0.040 0.000 0.210 249 L C 2.566 179.276 176.870 -0.266 0.000 1.092 249 L CA 1.110 55.719 54.840 -0.385 0.000 0.759 249 L CB -1.017 40.845 42.059 -0.328 0.000 0.903 249 L HN 0.248 nan 8.230 nan 0.000 0.435 250 A N -0.574 122.132 122.820 -0.190 0.000 2.208 250 A HA 0.036 4.333 4.320 -0.040 0.000 0.209 250 A C 1.389 178.889 177.584 -0.139 0.000 1.161 250 A CA 0.471 52.429 52.037 -0.131 0.000 0.782 250 A CB -0.284 18.667 19.000 -0.083 0.000 0.816 250 A HN 0.437 nan 8.150 nan 0.000 0.477 251 S N -0.955 114.627 115.700 -0.197 0.000 2.645 251 S HA 0.285 4.731 4.470 -0.040 0.000 0.266 251 S C 0.926 175.417 174.600 -0.181 0.000 1.258 251 S CA 0.079 58.185 58.200 -0.157 0.000 0.990 251 S CB 1.242 64.366 63.200 -0.126 0.000 0.967 251 S HN 0.343 nan 8.310 nan 0.000 0.556 252 K N 0.907 121.243 120.400 -0.106 0.000 2.032 252 K HA -0.148 4.148 4.320 -0.040 0.000 0.209 252 K C 2.586 179.120 176.600 -0.110 0.000 1.048 252 K CA 1.827 58.064 56.287 -0.083 0.000 0.927 252 K CB -0.842 31.636 32.500 -0.037 0.000 0.712 252 K HN 0.747 nan 8.250 nan 0.000 0.441 253 K N 0.238 120.568 120.400 -0.118 0.000 2.097 253 K HA -0.025 4.271 4.320 -0.040 0.000 0.205 253 K C 2.176 178.602 176.600 -0.290 0.000 1.050 253 K CA 1.568 57.800 56.287 -0.092 0.000 0.938 253 K CB -1.439 31.111 32.500 0.083 0.000 0.718 253 K HN 0.500 nan 8.250 nan 0.000 0.442 254 G N 0.384 108.728 108.800 -0.760 0.000 2.408 254 G HA2 -0.247 3.689 3.960 -0.040 0.000 0.217 254 G HA3 -0.247 3.689 3.960 -0.040 0.000 0.217 254 G C 1.785 176.464 174.900 -0.368 0.000 1.150 254 G CA 0.733 45.242 45.100 -0.985 0.000 0.776 254 G HN 0.556 nan 8.290 nan 0.000 0.542 255 Q N 0.161 119.807 119.800 -0.258 0.000 2.172 255 Q HA -0.031 4.286 4.340 -0.040 0.000 0.200 255 Q C 2.375 178.334 176.000 -0.069 0.000 0.964 255 Q CA 0.900 56.628 55.803 -0.126 0.000 0.855 255 Q CB -0.070 28.608 28.738 -0.100 0.000 0.918 255 Q HN 0.634 nan 8.270 nan 0.000 0.444 256 E N 0.799 120.958 120.200 -0.068 0.000 2.072 256 E HA -0.133 4.193 4.350 -0.040 0.000 0.191 256 E C 1.947 178.554 176.600 0.011 0.000 0.985 256 E CA 0.928 57.317 56.400 -0.019 0.000 0.801 256 E CB -0.040 29.653 29.700 -0.010 0.000 0.750 256 E HN 0.300 nan 8.360 nan 0.000 0.452 257 A N 1.647 124.475 122.820 0.013 0.000 1.933 257 A HA -0.145 4.151 4.320 -0.040 0.000 0.218 257 A C 2.143 179.771 177.584 0.072 0.000 1.175 257 A CA 0.791 52.869 52.037 0.068 0.000 0.628 257 A CB -0.519 18.559 19.000 0.130 0.000 0.814 257 A HN 0.245 nan 8.150 nan 0.000 0.444 258 L N 0.831 122.080 121.223 0.044 0.000 2.017 258 L HA -0.123 4.194 4.340 -0.040 0.000 0.208 258 L C 2.512 179.416 176.870 0.057 0.000 1.073 258 L CA 2.747 57.622 54.840 0.059 0.000 0.745 258 L CB -0.723 41.359 42.059 0.039 0.000 0.894 258 L HN 0.438 nan 8.230 nan 0.000 0.432 259 V N -2.756 117.187 119.914 0.049 0.000 3.041 259 V HA 0.071 4.167 4.120 -0.040 0.000 0.260 259 V C 2.507 178.720 176.094 0.197 0.000 1.105 259 V CA 1.061 63.411 62.300 0.083 0.000 1.125 259 V CB -1.127 30.724 31.823 0.047 0.000 0.730 259 V HN 0.360 nan 8.190 nan 0.000 0.479 260 A N 0.547 123.446 122.820 0.132 0.000 1.970 260 A HA 0.374 4.670 4.320 -0.040 0.000 0.216 260 A C 2.354 180.049 177.584 0.185 0.000 1.170 260 A CA 1.595 53.697 52.037 0.108 0.000 0.645 260 A CB -0.590 18.441 19.000 0.052 0.000 0.816 260 A HN 0.881 nan 8.150 nan 0.000 0.447 261 A N -1.461 121.466 122.820 0.179 0.000 2.030 261 A HA 0.366 4.663 4.320 -0.040 0.000 0.215 261 A C 1.226 178.904 177.584 0.156 0.000 1.164 261 A CA 0.746 52.880 52.037 0.162 0.000 0.697 261 A CB 0.029 19.100 19.000 0.119 0.000 0.827 261 A HN 0.424 nan 8.150 nan 0.000 0.457 262 R N -1.889 118.670 120.500 0.099 0.000 2.604 262 R HA 0.511 4.828 4.340 -0.040 0.000 0.270 262 R C -0.992 175.031 176.300 -0.460 0.000 1.052 262 R CA -0.044 55.938 56.100 -0.195 0.000 0.902 262 R CB 1.449 31.621 30.300 -0.212 0.000 1.233 262 R HN 0.103 nan 8.270 nan 0.000 0.455 263 A N 3.710 125.990 122.820 -0.900 0.000 2.958 263 A HA 0.149 4.446 4.320 -0.040 0.000 0.247 263 A C -0.301 176.976 177.584 -0.511 0.000 1.679 263 A CA 0.106 51.561 52.037 -0.970 0.000 1.345 263 A CB -0.337 18.086 19.000 -0.961 0.000 1.013 263 A HN 0.626 nan 8.150 nan 0.000 0.641 264 E N -0.219 119.753 120.200 -0.380 0.000 2.222 264 E HA 0.322 4.648 4.350 -0.040 0.000 0.272 264 E C -1.266 175.180 176.600 -0.257 0.000 0.982 264 E CA -0.681 55.569 56.400 -0.250 0.000 0.842 264 E CB 0.959 30.564 29.700 -0.157 0.000 1.144 264 E HN 0.534 nan 8.360 nan 0.000 0.397 265 Y N 2.554 122.821 120.300 -0.055 0.000 2.496 265 Y HA 0.085 4.610 4.550 -0.041 0.000 0.334 265 Y C -1.722 174.163 175.900 -0.026 0.000 1.080 265 Y CA -1.872 56.218 58.100 -0.016 0.000 1.355 265 Y CB -0.030 38.471 38.460 0.068 0.000 1.193 265 Y HN 0.228 nan 8.280 nan 0.000 0.523 266 P HA 0.039 nan 4.420 nan 0.000 0.271 266 P C 0.142 177.455 177.300 0.022 0.000 1.218 266 P CA 0.056 63.173 63.100 0.028 0.000 0.780 266 P CB 1.284 32.991 31.700 0.012 0.000 0.901 267 L N 0.635 121.831 121.223 -0.045 0.000 2.554 267 L HA 0.176 4.492 4.340 -0.040 0.000 0.225 267 L C 1.489 178.317 176.870 -0.070 0.000 1.104 267 L CA 0.100 54.867 54.840 -0.122 0.000 0.866 267 L CB -0.263 41.691 42.059 -0.175 0.000 1.047 267 L HN 0.305 nan 8.230 nan 0.000 0.468 268 R N 0.320 120.795 120.500 -0.042 0.000 2.590 268 R HA 0.169 4.485 4.340 -0.040 0.000 0.274 268 R C 1.122 177.423 176.300 0.002 0.000 1.061 268 R CA 0.291 56.374 56.100 -0.027 0.000 1.081 268 R CB 0.998 31.277 30.300 -0.035 0.000 0.984 268 R HN 0.061 nan 8.270 nan 0.000 0.448 269 A N 2.246 125.071 122.820 0.008 0.000 2.119 269 A HA -0.099 4.197 4.320 -0.040 0.000 0.216 269 A C 0.742 178.338 177.584 0.019 0.000 1.152 269 A CA 1.060 53.112 52.037 0.026 0.000 0.708 269 A CB -0.014 19.000 19.000 0.024 0.000 0.805 269 A HN 0.803 nan 8.150 nan 0.000 0.460 270 D N -0.944 119.460 120.400 0.007 0.000 2.424 270 D HA 0.246 4.863 4.640 -0.040 0.000 0.220 270 D C -0.322 175.979 176.300 0.002 0.000 1.150 270 D CA -0.145 53.858 54.000 0.005 0.000 0.831 270 D CB -0.184 40.615 40.800 -0.001 0.000 0.981 270 D HN 0.039 nan 8.370 nan 0.000 0.500 271 V N 1.195 121.111 119.914 0.004 0.000 2.487 271 V HA 0.438 4.534 4.120 -0.040 0.000 0.298 271 V C 0.172 176.274 176.094 0.013 0.000 1.028 271 V CA -1.122 61.179 62.300 0.002 0.000 0.860 271 V CB 1.883 33.700 31.823 -0.010 0.000 0.991 271 V HN 0.219 nan 8.190 nan 0.000 0.427 272 V N 2.034 121.955 119.914 0.012 0.000 2.630 272 V HA 0.772 4.869 4.120 -0.040 0.000 0.305 272 V C 0.204 176.306 176.094 0.012 0.000 1.046 272 V CA -0.473 61.837 62.300 0.015 0.000 0.934 272 V CB 1.857 33.690 31.823 0.016 0.000 1.003 272 V HN 0.812 nan 8.190 nan 0.000 0.451 273 S N 4.081 119.787 115.700 0.010 0.000 2.545 273 S HA 0.474 4.920 4.470 -0.040 0.000 0.275 273 S C -0.988 173.631 174.600 0.032 0.000 1.299 273 S CA -1.027 57.191 58.200 0.030 0.000 1.048 273 S CB 1.165 64.360 63.200 -0.009 0.000 0.938 273 S HN 0.856 nan 8.310 nan 0.000 0.496 274 P HA -0.002 nan 4.420 nan 0.000 0.226 274 P C 0.710 177.919 177.300 -0.150 0.000 1.153 274 P CA 0.859 63.905 63.100 -0.090 0.000 0.777 274 P CB -0.117 31.481 31.700 -0.170 0.000 0.794 275 F N -0.281 119.642 119.950 -0.045 0.000 2.771 275 F HA 0.055 4.558 4.527 -0.040 0.000 0.299 275 F C 0.979 176.792 175.800 0.021 0.000 1.177 275 F CA 0.489 58.480 58.000 -0.014 0.000 1.450 275 F CB -1.090 37.866 39.000 -0.072 0.000 1.114 275 F HN -0.045 nan 8.300 nan 0.000 0.587 276 N N 0.723 119.495 118.700 0.119 0.000 2.780 276 N HA -0.200 4.516 4.740 -0.040 0.000 0.248 276 N C -0.456 175.089 175.510 0.059 0.000 1.102 276 N CA 0.152 53.272 53.050 0.117 0.000 0.697 276 N CB -1.447 37.158 38.487 0.197 0.000 1.028 276 N HN 0.198 nan 8.380 nan 0.000 0.554 277 L N 0.383 121.498 121.223 -0.181 0.000 2.467 277 L HA 0.133 4.449 4.340 -0.040 0.000 0.270 277 L C 1.229 178.075 176.870 -0.041 0.000 1.205 277 L CA -0.063 54.570 54.840 -0.344 0.000 0.828 277 L CB 0.310 41.989 42.059 -0.633 0.000 1.101 277 L HN 0.240 nan 8.230 nan 0.000 0.479 278 E N 2.077 122.303 120.200 0.045 0.000 2.392 278 E HA 0.163 4.489 4.350 -0.040 0.000 0.259 278 E C -2.240 174.421 176.600 0.101 0.000 1.108 278 E CA -1.666 54.755 56.400 0.034 0.000 0.916 278 E CB -0.008 29.637 29.700 -0.091 0.000 0.989 278 E HN 0.365 nan 8.360 nan 0.000 0.432 279 P HA -0.127 nan 4.420 nan 0.000 0.265 279 P C -0.245 177.085 177.300 0.050 0.000 1.193 279 P CA 0.306 63.455 63.100 0.081 0.000 0.765 279 P CB 0.226 31.947 31.700 0.035 0.000 0.823 280 Y N 3.752 124.060 120.300 0.012 0.000 2.096 280 Y HA -0.387 4.140 4.550 -0.038 0.000 0.278 280 Y C 2.465 178.288 175.900 -0.128 0.000 1.192 280 Y CA 3.080 61.120 58.100 -0.098 0.000 1.143 280 Y CB -1.067 37.391 38.460 -0.003 0.000 0.963 280 Y HN 0.461 nan 8.280 nan 0.000 0.505 281 E N 0.444 120.526 120.200 -0.197 0.000 2.209 281 E HA -0.204 4.122 4.350 -0.040 0.000 0.196 281 E C 2.072 178.499 176.600 -0.288 0.000 0.993 281 E CA 2.227 58.464 56.400 -0.271 0.000 0.819 281 E CB -1.244 28.423 29.700 -0.056 0.000 0.745 281 E HN 0.699 nan 8.360 nan 0.000 0.477 282 K N 0.446 120.701 120.400 -0.241 0.000 2.365 282 K HA 0.294 4.590 4.320 -0.040 0.000 0.199 282 K C 2.207 178.628 176.600 -0.299 0.000 1.045 282 K CA 0.970 57.125 56.287 -0.220 0.000 0.962 282 K CB -0.659 31.735 32.500 -0.176 0.000 0.759 282 K HN 0.498 nan 8.250 nan 0.000 0.469 283 L N -0.041 120.927 121.223 -0.426 0.000 2.141 283 L HA -0.057 4.259 4.340 -0.040 0.000 0.209 283 L C 0.475 177.156 176.870 -0.315 0.000 1.094 283 L CA 0.806 55.384 54.840 -0.436 0.000 0.763 283 L CB -0.418 41.297 42.059 -0.573 0.000 0.908 283 L HN 0.533 nan 8.230 nan 0.000 0.437 284 E N -0.431 119.577 120.200 -0.319 0.000 2.297 284 E HA -0.206 4.120 4.350 -0.040 0.000 0.228 284 E C 0.307 176.794 176.600 -0.188 0.000 1.213 284 E CA 0.062 56.334 56.400 -0.215 0.000 0.712 284 E CB -1.006 28.615 29.700 -0.133 0.000 1.202 284 E HN 0.523 nan 8.360 nan 0.000 0.376 285 A N 1.310 123.994 122.820 -0.226 0.000 2.531 285 A HA 0.283 4.579 4.320 -0.040 0.000 0.236 285 A C -1.449 176.108 177.584 -0.045 0.000 1.062 285 A CA -0.697 51.268 52.037 -0.119 0.000 0.760 285 A CB 0.146 19.119 19.000 -0.046 0.000 0.995 285 A HN 0.106 nan 8.150 nan 0.000 0.501 286 P HA 0.261 nan 4.420 nan 0.000 0.274 286 P C -0.745 176.582 177.300 0.044 0.000 1.256 286 P CA -0.216 62.880 63.100 -0.007 0.000 0.795 286 P CB 0.671 32.354 31.700 -0.029 0.000 1.038 287 V N 1.676 121.612 119.914 0.036 0.000 2.347 287 V HA 0.359 4.455 4.120 -0.040 0.000 0.280 287 V C 0.380 176.498 176.094 0.040 0.000 1.021 287 V CA -0.422 61.909 62.300 0.051 0.000 0.847 287 V CB 1.397 33.239 31.823 0.032 0.000 0.990 287 V HN 0.364 nan 8.190 nan 0.000 0.444 288 V N 4.859 124.808 119.914 0.059 0.000 2.971 288 V HA 0.612 4.708 4.120 -0.040 0.000 0.309 288 V C 0.312 176.439 176.094 0.055 0.000 1.130 288 V CA -0.289 62.037 62.300 0.043 0.000 0.964 288 V CB 3.039 34.879 31.823 0.028 0.000 1.029 288 V HN 1.022 nan 8.190 nan 0.000 0.427 289 S N 5.144 120.869 115.700 0.041 0.000 2.576 289 S HA 0.581 5.027 4.470 -0.040 0.000 0.272 289 S C 0.395 175.025 174.600 0.049 0.000 1.352 289 S CA 0.165 58.394 58.200 0.048 0.000 1.021 289 S CB 0.979 64.200 63.200 0.035 0.000 0.887 289 S HN 1.930 nan 8.310 nan 0.000 0.542 290 A N 2.043 124.895 122.820 0.053 0.000 2.498 290 A HA 0.411 4.707 4.320 -0.040 0.000 0.239 290 A C 0.755 178.349 177.584 0.017 0.000 1.068 290 A CA -0.299 51.756 52.037 0.030 0.000 0.766 290 A CB -0.645 18.364 19.000 0.016 0.000 1.003 290 A HN 0.865 nan 8.150 nan 0.000 0.497 291 T N 3.016 117.573 114.554 0.005 0.000 2.784 291 T HA 0.360 4.686 4.350 -0.040 0.000 0.291 291 T C 0.981 175.682 174.700 0.001 0.000 0.942 291 T CA 0.735 62.838 62.100 0.005 0.000 1.161 291 T CB -0.277 68.592 68.868 0.001 0.000 0.885 291 T HN 0.909 nan 8.240 nan 0.000 0.534 292 T N 0.695 115.257 114.554 0.012 0.000 2.847 292 T HA 0.567 4.893 4.350 -0.040 0.000 0.279 292 T C 1.786 176.498 174.700 0.020 0.000 0.984 292 T CA -0.542 61.566 62.100 0.014 0.000 0.988 292 T CB 1.071 69.950 68.868 0.019 0.000 1.040 292 T HN 0.450 nan 8.240 nan 0.000 0.528 293 A N 0.709 123.541 122.820 0.020 0.000 1.940 293 A HA -0.008 4.289 4.320 -0.040 0.000 0.219 293 A C 2.822 180.427 177.584 0.036 0.000 1.176 293 A CA 2.513 54.565 52.037 0.026 0.000 0.631 293 A CB -1.857 17.157 19.000 0.023 0.000 0.814 293 A HN 1.169 nan 8.150 nan 0.000 0.446 294 Q N -0.285 119.535 119.800 0.034 0.000 2.084 294 Q HA -0.252 4.064 4.340 -0.040 0.000 0.202 294 Q C 1.748 177.787 176.000 0.066 0.000 0.978 294 Q CA 1.935 57.763 55.803 0.042 0.000 0.844 294 Q CB -0.957 27.795 28.738 0.024 0.000 0.898 294 Q HN 0.757 nan 8.270 nan 0.000 0.426 295 D N 0.187 120.621 120.400 0.057 0.000 2.097 295 D HA -0.113 4.503 4.640 -0.040 0.000 0.195 295 D C 1.874 178.233 176.300 0.098 0.000 0.989 295 D CA 1.567 55.616 54.000 0.081 0.000 0.827 295 D CB -0.120 40.711 40.800 0.051 0.000 0.966 295 D HN 0.591 nan 8.370 nan 0.000 0.456 296 K N 0.573 121.012 120.400 0.066 0.000 2.057 296 K HA -0.130 4.166 4.320 -0.040 0.000 0.207 296 K C 2.124 178.766 176.600 0.069 0.000 1.049 296 K CA 0.963 57.286 56.287 0.060 0.000 0.931 296 K CB -0.018 32.509 32.500 0.046 0.000 0.714 296 K HN 0.214 nan 8.250 nan 0.000 0.440 297 E N -0.442 119.804 120.200 0.076 0.000 2.077 297 E HA -0.238 4.088 4.350 -0.040 0.000 0.193 297 E C 2.007 178.669 176.600 0.102 0.000 0.989 297 E CA 1.320 57.766 56.400 0.077 0.000 0.800 297 E CB -0.136 29.607 29.700 0.072 0.000 0.746 297 E HN 0.349 nan 8.360 nan 0.000 0.452 298 H N 0.446 119.532 119.070 0.027 0.000 2.353 298 H HA -0.009 4.523 4.556 -0.040 0.000 0.300 298 H C 1.851 177.200 175.328 0.035 0.000 1.090 298 H CA 1.773 57.837 56.048 0.027 0.000 1.327 298 H CB -0.184 29.590 29.762 0.020 0.000 1.383 298 H HN 0.147 nan 8.280 nan 0.000 0.508 299 A N 0.545 123.339 122.820 -0.044 0.000 1.933 299 A HA -0.107 4.189 4.320 -0.040 0.000 0.218 299 A C 2.574 180.136 177.584 -0.038 0.000 1.175 299 A CA 1.613 53.604 52.037 -0.076 0.000 0.628 299 A CB -0.854 18.153 19.000 0.012 0.000 0.814 299 A HN 0.514 nan 8.150 nan 0.000 0.444 300 I N 0.001 120.575 120.570 0.006 0.000 2.286 300 I HA -0.272 3.875 4.170 -0.040 0.000 0.248 300 I C 3.088 179.205 176.117 0.000 0.000 1.115 300 I CA 1.741 63.058 61.300 0.028 0.000 1.392 300 I CB -0.303 37.721 38.000 0.040 0.000 1.065 300 I HN 0.432 nan 8.210 nan 0.000 0.418 301 K N 0.992 121.370 120.400 -0.036 0.000 2.097 301 K HA -0.106 4.190 4.320 -0.040 0.000 0.206 301 K C 1.835 178.392 176.600 -0.071 0.000 1.049 301 K CA 1.496 57.757 56.287 -0.043 0.000 0.933 301 K CB -1.242 31.240 32.500 -0.029 0.000 0.717 301 K HN 0.353 nan 8.250 nan 0.000 0.442 302 L N -0.330 120.807 121.223 -0.144 0.000 2.109 302 L HA 0.015 4.331 4.340 -0.040 0.000 0.207 302 L C 2.669 179.534 176.870 -0.008 0.000 1.086 302 L CA 0.916 55.696 54.840 -0.100 0.000 0.760 302 L CB -0.289 41.681 42.059 -0.150 0.000 0.910 302 L HN 0.276 nan 8.230 nan 0.000 0.437 303 I N 0.262 120.848 120.570 0.027 0.000 2.315 303 I HA -0.248 3.898 4.170 -0.040 0.000 0.248 303 I C 3.135 179.280 176.117 0.047 0.000 1.117 303 I CA 1.475 62.824 61.300 0.081 0.000 1.404 303 I CB -0.610 37.473 38.000 0.139 0.000 1.071 303 I HN 0.334 nan 8.210 nan 0.000 0.419 304 E N 0.956 121.173 120.200 0.028 0.000 2.051 304 E HA -0.315 4.012 4.350 -0.040 0.000 0.192 304 E C 2.028 178.636 176.600 0.014 0.000 0.991 304 E CA 1.610 58.022 56.400 0.019 0.000 0.799 304 E CB -0.843 28.866 29.700 0.015 0.000 0.748 304 E HN 0.678 nan 8.360 nan 0.000 0.449 305 E N -0.449 119.757 120.200 0.009 0.000 2.204 305 E HA 0.007 4.333 4.350 -0.040 0.000 0.195 305 E C 2.065 178.672 176.600 0.011 0.000 0.990 305 E CA 0.795 57.200 56.400 0.009 0.000 0.821 305 E CB -0.181 29.522 29.700 0.005 0.000 0.750 305 E HN 0.482 nan 8.360 nan 0.000 0.477 306 A N -0.075 122.754 122.820 0.014 0.000 2.208 306 A HA 0.237 4.533 4.320 -0.040 0.000 0.209 306 A C 1.661 179.249 177.584 0.006 0.000 1.161 306 A CA 0.849 52.892 52.037 0.010 0.000 0.782 306 A CB -0.279 18.730 19.000 0.014 0.000 0.816 306 A HN 0.445 nan 8.150 nan 0.000 0.477 307 G N -1.388 107.419 108.800 0.011 0.000 2.132 307 G HA2 -0.199 3.737 3.960 -0.040 0.000 0.234 307 G HA3 -0.199 3.737 3.960 -0.040 0.000 0.234 307 G C 0.096 175.003 174.900 0.011 0.000 0.989 307 G CA 0.421 45.526 45.100 0.008 0.000 0.676 307 G HN 0.412 nan 8.290 nan 0.000 0.522 308 L N 0.000 121.237 121.223 0.023 0.000 2.949 308 L HA 0.000 4.316 4.340 -0.040 0.000 0.249 308 L CA 0.000 54.859 54.840 0.032 0.000 0.813 308 L CB 0.000 42.097 42.059 0.063 0.000 0.961 308 L HN 0.000 nan 8.230 nan 0.000 0.502