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 3gfb_1_A DATA FIRST_RESID 3 DATA SEQUENCE EKMQAIMKTK PAYGAELVEV DVPKPGPGEV LIKVLATSIC GTDLHIYEWN DATA SEQUENCE EWAQSRIKPP QIMGHEVAGE VVEVGPGVED LQVGDYISVE THIVcGKCYA DATA SEQUENCE cKHNRYHVcQ NTKIFGVDMD GVFAHYAIVP AKNAWKNPKD MPPEYAALQE DATA SEQUENCE PLGNAVDTVL AGPIAGRSTL ITGAGPLGLL GIAVAKASGA YPVIVSEPSE DATA SEQUENCE FRRKLAKKVG ADYVVNPFEE DPVKFVMDIT DGAGVEVFLE FSGAPKALEQ DATA SEQUENCE GLKAVTPGGR VSLLGLFPRE VTIDFNNLII FKALEVHGIT GRHLWETWYT DATA SEQUENCE VSSLIQSGKL NLDPIITHKY KGFDKFEEAF ELMRAGKTGK VVFFPHK 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.593 176.600 -0.012 0.000 1.382 3 E CA 0.000 56.377 56.400 -0.038 0.000 0.976 3 E CB 0.000 29.661 29.700 -0.065 0.000 0.812 4 K N 2.596 123.002 120.400 0.010 0.000 2.267 4 K HA 0.683 5.002 4.320 -0.002 0.000 0.246 4 K C 0.042 176.699 176.600 0.095 0.000 0.954 4 K CA -0.633 55.682 56.287 0.045 0.000 0.824 4 K CB 2.076 34.600 32.500 0.041 0.000 1.167 4 K HN 0.652 nan 8.250 nan 0.000 0.431 5 M N -0.768 118.924 119.600 0.153 0.000 2.569 5 M HA 0.420 4.899 4.480 -0.002 0.000 0.279 5 M C -0.968 175.488 176.300 0.259 0.000 1.253 5 M CA -0.891 54.581 55.300 0.287 0.000 0.867 5 M CB 2.048 34.911 32.600 0.439 0.000 1.727 5 M HN 0.262 nan 8.290 nan 0.000 0.467 6 Q N 1.022 121.064 119.800 0.403 0.000 2.352 6 Q HA 0.671 5.010 4.340 -0.002 0.000 0.260 6 Q C -0.890 175.189 176.000 0.132 0.000 0.976 6 Q CA -0.049 55.921 55.803 0.278 0.000 0.881 6 Q CB 1.557 30.530 28.738 0.392 0.000 1.235 6 Q HN 0.733 nan 8.270 nan 0.000 0.419 7 A N 3.386 126.161 122.820 -0.075 0.000 2.459 7 A HA 0.481 4.799 4.320 -0.002 0.000 0.296 7 A C -0.913 176.408 177.584 -0.439 0.000 1.039 7 A CA -0.712 51.171 52.037 -0.256 0.000 0.698 7 A CB 0.907 19.835 19.000 -0.120 0.000 1.261 7 A HN 0.737 nan 8.150 nan 0.000 0.405 8 I N 2.388 122.572 120.570 -0.644 0.000 2.379 8 I HA 0.301 4.469 4.170 -0.002 0.000 0.290 8 I C 0.111 176.054 176.117 -0.291 0.000 1.063 8 I CA 0.381 61.328 61.300 -0.589 0.000 1.351 8 I CB 0.816 38.388 38.000 -0.712 0.000 1.410 8 I HN 0.730 nan 8.210 nan 0.000 0.505 9 M N 6.694 126.119 119.600 -0.292 0.000 2.321 9 M HA 0.346 4.824 4.480 -0.002 0.000 0.315 9 M C -0.591 175.613 176.300 -0.160 0.000 1.052 9 M CA -0.778 54.412 55.300 -0.184 0.000 0.936 9 M CB 1.603 34.102 32.600 -0.168 0.000 1.639 9 M HN 0.246 nan 8.290 nan 0.000 0.433 10 K N 2.098 122.422 120.400 -0.126 0.000 2.273 10 K HA 0.268 4.587 4.320 -0.002 0.000 0.287 10 K C 0.587 177.075 176.600 -0.188 0.000 1.089 10 K CA 0.165 56.351 56.287 -0.168 0.000 0.909 10 K CB 0.495 32.918 32.500 -0.129 0.000 1.123 10 K HN 0.779 nan 8.250 nan 0.000 0.473 11 T N 0.908 115.339 114.554 -0.206 0.000 2.953 11 T HA 0.152 4.501 4.350 -0.002 0.000 0.247 11 T C 0.036 174.606 174.700 -0.216 0.000 1.029 11 T CA 0.408 62.402 62.100 -0.176 0.000 1.144 11 T CB 0.037 68.820 68.868 -0.141 0.000 0.870 11 T HN 0.377 nan 8.240 nan 0.000 0.446 12 K N 0.981 121.205 120.400 -0.293 0.000 2.350 12 K HA 0.523 4.842 4.320 -0.002 0.000 0.241 12 K C -2.346 173.865 176.600 -0.648 0.000 0.994 12 K CA -2.521 53.562 56.287 -0.341 0.000 0.839 12 K CB 1.384 33.738 32.500 -0.244 0.000 1.244 12 K HN -0.300 nan 8.250 nan 0.000 0.443 13 P HA -0.304 nan 4.420 nan 0.000 0.218 13 P C -0.128 176.501 177.300 -1.118 0.000 1.154 13 P CA 1.588 64.075 63.100 -1.022 0.000 0.872 13 P CB -0.067 31.508 31.700 -0.210 0.000 0.790 14 A N -1.473 121.060 122.820 -0.477 0.000 2.641 14 A HA -0.142 4.176 4.320 -0.002 0.000 0.239 14 A C 0.359 177.820 177.584 -0.205 0.000 1.123 14 A CA -0.024 51.869 52.037 -0.241 0.000 0.822 14 A CB -1.116 17.805 19.000 -0.132 0.000 1.050 14 A HN 0.202 nan 8.150 nan 0.000 0.520 15 Y N 0.465 120.680 120.300 -0.142 0.000 2.709 15 Y HA 0.309 4.858 4.550 -0.002 0.000 0.348 15 Y C 1.292 176.959 175.900 -0.389 0.000 1.267 15 Y CA 1.533 59.516 58.100 -0.194 0.000 1.486 15 Y CB -0.147 38.225 38.460 -0.147 0.000 1.356 15 Y HN 1.953 nan 8.280 nan 0.000 0.639 16 G N 1.170 109.153 108.800 -1.362 0.000 2.642 16 G HA2 0.318 4.277 3.960 -0.002 0.000 0.231 16 G HA3 0.318 4.277 3.960 -0.002 0.000 0.231 16 G C -1.122 173.394 174.900 -0.640 0.000 1.338 16 G CA -0.228 44.075 45.100 -1.329 0.000 0.883 16 G HN 1.729 nan 8.290 nan 0.000 0.570 17 A N -1.199 121.533 122.820 -0.146 0.000 2.581 17 A HA 0.825 5.144 4.320 -0.002 0.000 0.290 17 A C -0.817 176.838 177.584 0.118 0.000 1.119 17 A CA 0.153 52.176 52.037 -0.022 0.000 0.670 17 A CB 1.377 20.369 19.000 -0.013 0.000 1.280 17 A HN 1.014 nan 8.150 nan 0.000 0.425 18 E N 0.252 120.383 120.200 -0.115 0.000 2.234 18 E HA 0.369 4.718 4.350 -0.002 0.000 0.266 18 E C -1.456 174.911 176.600 -0.389 0.000 0.877 18 E CA -1.047 55.289 56.400 -0.106 0.000 0.758 18 E CB 2.344 32.008 29.700 -0.060 0.000 1.170 18 E HN 0.437 nan 8.360 nan 0.000 0.415 19 L N 4.195 125.182 121.223 -0.393 0.000 2.623 19 L HA 0.087 4.426 4.340 -0.002 0.000 0.281 19 L C -0.939 175.863 176.870 -0.114 0.000 1.150 19 L CA 0.403 55.062 54.840 -0.301 0.000 0.965 19 L CB -0.047 41.966 42.059 -0.077 0.000 1.303 19 L HN 0.271 nan 8.230 nan 0.000 0.467 20 V N 4.877 124.715 119.914 -0.126 0.000 2.628 20 V HA 0.364 4.483 4.120 -0.002 0.000 0.306 20 V C 0.085 176.170 176.094 -0.015 0.000 1.045 20 V CA -0.926 61.338 62.300 -0.061 0.000 0.905 20 V CB 2.123 33.898 31.823 -0.081 0.000 0.997 20 V HN 0.638 nan 8.190 nan 0.000 0.436 21 E N 2.741 122.949 120.200 0.014 0.000 2.229 21 E HA 0.559 4.908 4.350 -0.002 0.000 0.283 21 E C -0.950 175.668 176.600 0.030 0.000 1.030 21 E CA -0.252 56.172 56.400 0.041 0.000 0.836 21 E CB 1.431 31.158 29.700 0.045 0.000 1.068 21 E HN 0.594 nan 8.360 nan 0.000 0.401 22 V N 0.658 120.600 119.914 0.046 0.000 3.160 22 V HA 0.419 4.538 4.120 -0.002 0.000 0.310 22 V C -0.554 175.569 176.094 0.048 0.000 1.181 22 V CA -1.292 61.029 62.300 0.034 0.000 1.047 22 V CB 1.829 33.664 31.823 0.020 0.000 1.068 22 V HN 0.467 nan 8.190 nan 0.000 0.441 23 D N 1.517 121.937 120.400 0.033 0.000 2.458 23 D HA 0.278 4.917 4.640 -0.002 0.000 0.243 23 D C 0.242 176.569 176.300 0.045 0.000 1.146 23 D CA 0.251 54.269 54.000 0.030 0.000 0.877 23 D CB 1.407 42.217 40.800 0.017 0.000 1.176 23 D HN 0.547 nan 8.370 nan 0.000 0.461 24 V N 5.553 125.490 119.914 0.040 0.000 2.557 24 V HA 0.025 4.144 4.120 -0.002 0.000 0.301 24 V C -1.556 174.559 176.094 0.035 0.000 1.026 24 V CA -0.839 61.486 62.300 0.042 0.000 1.137 24 V CB 0.026 31.816 31.823 -0.054 0.000 0.917 24 V HN 0.511 nan 8.190 nan 0.000 0.484 25 P HA 0.290 nan 4.420 nan 0.000 0.272 25 P C -0.978 176.347 177.300 0.041 0.000 1.223 25 P CA -0.660 62.471 63.100 0.052 0.000 0.784 25 P CB 0.715 32.458 31.700 0.071 0.000 0.923 26 K N 2.797 123.216 120.400 0.031 0.000 2.183 26 K HA 0.418 4.737 4.320 -0.002 0.000 0.274 26 K C -2.109 174.512 176.600 0.036 0.000 1.009 26 K CA -1.782 54.520 56.287 0.025 0.000 0.888 26 K CB -0.142 32.368 32.500 0.015 0.000 1.078 26 K HN 0.372 nan 8.250 nan 0.000 0.459 27 P HA 0.156 nan 4.420 nan 0.000 0.281 27 P C -0.162 177.157 177.300 0.032 0.000 1.252 27 P CA -0.402 62.725 63.100 0.044 0.000 0.778 27 P CB 1.429 33.156 31.700 0.046 0.000 0.895 28 G N 3.744 112.565 108.800 0.034 0.000 2.531 28 G HA2 0.515 4.473 3.960 -0.002 0.000 0.281 28 G HA3 0.515 4.473 3.960 -0.002 0.000 0.281 28 G C -2.680 172.235 174.900 0.025 0.000 1.382 28 G CA -1.663 43.454 45.100 0.027 0.000 1.045 28 G HN 0.312 nan 8.290 nan 0.000 0.533 29 P HA 0.227 nan 4.420 nan 0.000 0.271 29 P C 0.733 178.046 177.300 0.021 0.000 1.216 29 P CA 1.088 64.199 63.100 0.018 0.000 0.776 29 P CB 0.977 32.687 31.700 0.017 0.000 0.881 30 G N 1.150 109.959 108.800 0.015 0.000 2.187 30 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.261 30 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.261 30 G C -0.164 174.745 174.900 0.016 0.000 1.000 30 G CA 0.098 45.206 45.100 0.014 0.000 0.718 30 G HN 0.621 nan 8.290 nan 0.000 0.519 31 E N -1.007 119.205 120.200 0.021 0.000 2.277 31 E HA 0.672 5.021 4.350 -0.002 0.000 0.266 31 E C -0.087 176.528 176.600 0.025 0.000 0.901 31 E CA -0.659 55.758 56.400 0.030 0.000 0.782 31 E CB 2.841 32.571 29.700 0.049 0.000 1.228 31 E HN 0.730 nan 8.360 nan 0.000 0.424 32 V N -0.703 119.229 119.914 0.030 0.000 2.962 32 V HA 0.550 4.669 4.120 -0.002 0.000 0.313 32 V C -0.822 175.312 176.094 0.068 0.000 1.099 32 V CA -1.048 61.273 62.300 0.035 0.000 0.971 32 V CB 1.884 33.716 31.823 0.015 0.000 1.028 32 V HN 0.588 nan 8.190 nan 0.000 0.430 33 L N 4.628 125.901 121.223 0.083 0.000 2.289 33 L HA 0.688 5.026 4.340 -0.002 0.000 0.285 33 L C -0.461 176.499 176.870 0.150 0.000 1.049 33 L CA -0.545 54.373 54.840 0.130 0.000 0.804 33 L CB 1.420 43.552 42.059 0.121 0.000 1.195 33 L HN 0.949 nan 8.230 nan 0.000 0.428 34 I N 1.409 122.092 120.570 0.188 0.000 2.846 34 I HA 0.505 4.674 4.170 -0.002 0.000 0.307 34 I C -0.681 175.573 176.117 0.228 0.000 1.053 34 I CA -0.953 60.454 61.300 0.178 0.000 1.050 34 I CB 1.946 40.029 38.000 0.138 0.000 1.239 34 I HN 0.511 nan 8.210 nan 0.000 0.439 35 K N 3.910 124.399 120.400 0.148 0.000 2.211 35 K HA 0.488 4.806 4.320 -0.002 0.000 0.275 35 K C -1.226 175.389 176.600 0.025 0.000 1.024 35 K CA -0.583 55.675 56.287 -0.048 0.000 0.887 35 K CB 1.580 34.013 32.500 -0.111 0.000 1.084 35 K HN 0.651 nan 8.250 nan 0.000 0.463 36 V N 7.311 127.271 119.914 0.077 0.000 2.415 36 V HA 0.028 4.147 4.120 -0.002 0.000 0.267 36 V C 1.271 177.507 176.094 0.238 0.000 1.042 36 V CA -0.015 62.391 62.300 0.177 0.000 1.000 36 V CB 0.616 32.561 31.823 0.203 0.000 1.015 36 V HN 0.859 nan 8.190 nan 0.000 0.478 37 L N 3.920 125.271 121.223 0.213 0.000 2.249 37 L HA 0.447 4.785 4.340 -0.002 0.000 0.207 37 L C 0.971 177.997 176.870 0.260 0.000 1.090 37 L CA 0.901 55.884 54.840 0.239 0.000 0.802 37 L CB 0.067 42.241 42.059 0.191 0.000 0.947 37 L HN 0.748 nan 8.230 nan 0.000 0.453 38 A N -1.150 121.774 122.820 0.174 0.000 2.566 38 A HA 0.655 4.974 4.320 -0.002 0.000 0.297 38 A C -0.842 176.788 177.584 0.077 0.000 1.059 38 A CA -0.272 51.758 52.037 -0.013 0.000 0.691 38 A CB 1.912 20.833 19.000 -0.132 0.000 1.282 38 A HN -0.136 nan 8.150 nan 0.000 0.401 39 T N 0.192 114.796 114.554 0.083 0.000 3.097 39 T HA 0.663 5.012 4.350 -0.002 0.000 0.332 39 T C -1.125 173.720 174.700 0.241 0.000 1.269 39 T CA -0.052 62.196 62.100 0.248 0.000 1.076 39 T CB 1.401 70.539 68.868 0.450 0.000 1.209 39 T HN 1.222 nan 8.240 nan 0.000 0.474 40 S N 2.717 118.540 115.700 0.205 0.000 2.599 40 S HA 0.827 5.296 4.470 -0.002 0.000 0.294 40 S C -0.887 173.793 174.600 0.133 0.000 1.094 40 S CA -0.720 57.517 58.200 0.062 0.000 0.931 40 S CB 0.745 63.937 63.200 -0.014 0.000 1.093 40 S HN 0.630 nan 8.310 nan 0.000 0.488 41 I N 2.741 123.299 120.570 -0.020 0.000 2.354 41 I HA 0.440 4.609 4.170 -0.002 0.000 0.292 41 I C 0.177 176.269 176.117 -0.041 0.000 0.989 41 I CA -0.750 60.549 61.300 -0.002 0.000 1.188 41 I CB 1.068 38.893 38.000 -0.291 0.000 1.342 41 I HN 0.678 nan 8.210 nan 0.000 0.457 42 C N 2.431 121.737 119.300 0.010 0.000 2.486 42 C HA 0.746 5.204 4.460 -0.002 0.000 0.348 42 C C 1.891 176.886 174.990 0.009 0.000 1.203 42 C CA -0.002 59.020 59.018 0.005 0.000 1.911 42 C CB 0.745 28.506 27.740 0.034 0.000 2.340 42 C HN 1.019 nan 8.230 nan 0.000 0.511 43 G N 1.622 110.388 108.800 -0.056 0.000 2.867 43 G HA2 -0.353 3.606 3.960 -0.002 0.000 0.244 43 G HA3 -0.353 3.606 3.960 -0.002 0.000 0.244 43 G C 1.312 176.024 174.900 -0.314 0.000 1.151 43 G CA 2.469 47.443 45.100 -0.210 0.000 0.750 43 G HN 0.960 nan 8.290 nan 0.000 0.652 44 T N 0.834 115.339 114.554 -0.081 0.000 2.720 44 T HA -0.097 4.252 4.350 -0.002 0.000 0.268 44 T C 2.038 176.873 174.700 0.225 0.000 1.037 44 T CA 1.647 63.785 62.100 0.063 0.000 1.144 44 T CB -0.377 68.578 68.868 0.146 0.000 0.864 44 T HN 0.380 nan 8.240 nan 0.000 0.444 45 D N 0.949 121.517 120.400 0.280 0.000 2.144 45 D HA -0.057 4.581 4.640 -0.002 0.000 0.199 45 D C 2.093 178.675 176.300 0.469 0.000 0.984 45 D CA 0.632 54.887 54.000 0.424 0.000 0.834 45 D CB -0.395 40.727 40.800 0.538 0.000 0.955 45 D HN 0.215 nan 8.370 nan 0.000 0.465 46 L N 0.894 122.305 121.223 0.314 0.000 2.079 46 L HA -0.186 4.152 4.340 -0.002 0.000 0.210 46 L C 2.015 179.079 176.870 0.323 0.000 1.081 46 L CA 1.871 56.898 54.840 0.311 0.000 0.752 46 L CB -0.619 41.518 42.059 0.131 0.000 0.896 46 L HN 0.117 nan 8.230 nan 0.000 0.433 47 H N -1.522 117.723 119.070 0.292 0.000 2.428 47 H HA -0.039 4.515 4.556 -0.002 0.000 0.296 47 H C 2.228 177.741 175.328 0.309 0.000 1.062 47 H CA 1.290 57.499 56.048 0.268 0.000 1.350 47 H CB 0.114 30.013 29.762 0.228 0.000 1.403 47 H HN 0.349 nan 8.280 nan 0.000 0.533 48 I N -0.186 120.670 120.570 0.477 0.000 2.233 48 I HA -0.272 3.896 4.170 -0.002 0.000 0.243 48 I C 2.149 178.497 176.117 0.385 0.000 1.093 48 I CA 0.918 62.487 61.300 0.449 0.000 1.380 48 I CB -0.246 38.002 38.000 0.413 0.000 1.067 48 I HN 0.223 nan 8.210 nan 0.000 0.413 49 Y N 2.088 122.450 120.300 0.103 0.000 2.081 49 Y HA -0.340 4.209 4.550 -0.002 0.000 0.280 49 Y C 2.445 178.213 175.900 -0.219 0.000 1.163 49 Y CA 2.006 59.974 58.100 -0.220 0.000 1.135 49 Y CB -0.317 37.860 38.460 -0.472 0.000 0.970 49 Y HN 0.181 nan 8.280 nan 0.000 0.498 50 E N -1.462 118.808 120.200 0.116 0.000 2.265 50 E HA -0.264 4.085 4.350 -0.002 0.000 0.196 50 E C 0.175 176.980 176.600 0.342 0.000 0.996 50 E CA 0.709 57.237 56.400 0.213 0.000 0.832 50 E CB -0.258 29.679 29.700 0.395 0.000 0.756 50 E HN 0.608 nan 8.360 nan 0.000 0.491 51 W N 2.624 123.959 121.300 0.060 0.000 5.324 51 W HA -0.200 4.459 4.660 -0.002 0.000 0.404 51 W C -0.089 176.493 176.519 0.105 0.000 1.566 51 W CA 0.250 57.633 57.345 0.062 0.000 0.927 51 W CB -1.495 27.971 29.460 0.009 0.000 2.757 51 W HN 0.216 nan 8.180 nan 0.000 1.382 52 N N 0.670 119.357 118.700 -0.021 0.000 2.328 52 N HA 0.076 4.815 4.740 -0.002 0.000 0.277 52 N C 0.946 176.330 175.510 -0.210 0.000 1.286 52 N CA 1.392 54.412 53.050 -0.050 0.000 0.949 52 N CB -0.042 38.452 38.487 0.013 0.000 1.136 52 N HN 0.196 nan 8.380 nan 0.000 0.550 53 E N -1.010 119.124 120.200 -0.109 0.000 2.046 53 E HA -0.026 4.323 4.350 -0.002 0.000 0.190 53 E C 1.656 178.177 176.600 -0.131 0.000 0.982 53 E CA 0.955 57.282 56.400 -0.123 0.000 0.800 53 E CB -0.550 29.122 29.700 -0.047 0.000 0.756 53 E HN 0.677 nan 8.360 nan 0.000 0.449 54 W N 1.997 123.171 121.300 -0.209 0.000 2.302 54 W HA -0.316 4.343 4.660 -0.002 0.000 0.320 54 W C 2.439 178.808 176.519 -0.250 0.000 1.241 54 W CA 2.792 60.026 57.345 -0.184 0.000 1.264 54 W CB -0.576 28.798 29.460 -0.143 0.000 1.154 54 W HN 0.100 nan 8.180 nan 0.000 0.483 55 A N 0.187 122.851 122.820 -0.260 0.000 1.884 55 A HA -0.373 3.946 4.320 -0.002 0.000 0.219 55 A C 1.855 178.809 177.584 -1.050 0.000 1.197 55 A CA 2.537 54.201 52.037 -0.621 0.000 0.637 55 A CB -1.199 17.493 19.000 -0.512 0.000 0.827 55 A HN 0.618 nan 8.150 nan 0.000 0.450 56 Q N -0.066 119.049 119.800 -1.140 0.000 2.226 56 Q HA -0.110 4.229 4.340 -0.002 0.000 0.204 56 Q C 2.116 177.866 176.000 -0.417 0.000 0.975 56 Q CA 1.677 56.938 55.803 -0.902 0.000 0.866 56 Q CB -0.271 28.091 28.738 -0.627 0.000 0.915 56 Q HN 0.843 nan 8.270 nan 0.000 0.440 57 S N -0.709 114.730 115.700 -0.435 0.000 2.575 57 S HA 0.148 4.617 4.470 -0.002 0.000 0.215 57 S C 1.516 175.906 174.600 -0.350 0.000 0.966 57 S CA 0.108 58.123 58.200 -0.309 0.000 0.911 57 S CB 0.410 63.447 63.200 -0.272 0.000 0.780 57 S HN 0.144 nan 8.310 nan 0.000 0.514 58 R N 0.926 121.130 120.500 -0.493 0.000 2.302 58 R HA 0.454 4.793 4.340 -0.002 0.000 0.187 58 R C 0.179 176.316 176.300 -0.271 0.000 0.904 58 R CA 0.373 56.180 56.100 -0.489 0.000 1.105 58 R CB -0.042 29.685 30.300 -0.955 0.000 1.239 58 R HN 0.528 nan 8.270 nan 0.000 0.620 59 I N 1.858 122.303 120.570 -0.208 0.000 2.312 59 I HA 0.343 4.511 4.170 -0.002 0.000 0.290 59 I C -1.051 175.166 176.117 0.167 0.000 1.008 59 I CA -0.629 60.680 61.300 0.014 0.000 1.226 59 I CB 1.468 39.525 38.000 0.094 0.000 1.371 59 I HN 0.105 nan 8.210 nan 0.000 0.468 60 K N 6.947 127.393 120.400 0.076 0.000 2.266 60 K HA 0.598 4.917 4.320 -0.002 0.000 0.274 60 K C -2.618 173.998 176.600 0.027 0.000 1.090 60 K CA -1.473 54.856 56.287 0.071 0.000 0.925 60 K CB 0.081 32.596 32.500 0.025 0.000 1.225 60 K HN 0.354 nan 8.250 nan 0.000 0.458 61 P HA 0.003 nan 4.420 nan 0.000 0.269 61 P C -2.437 174.822 177.300 -0.069 0.000 1.205 61 P CA -0.638 62.408 63.100 -0.090 0.000 0.780 61 P CB -0.242 31.334 31.700 -0.206 0.000 0.858 62 P HA 0.330 nan 4.420 nan 0.000 0.294 62 P C -1.252 176.005 177.300 -0.071 0.000 1.294 62 P CA -0.362 62.684 63.100 -0.090 0.000 0.827 62 P CB 1.079 32.730 31.700 -0.083 0.000 0.992 63 Q N 2.246 122.001 119.800 -0.075 0.000 2.379 63 Q HA 0.481 4.820 4.340 -0.002 0.000 0.278 63 Q C -1.129 174.822 176.000 -0.081 0.000 1.068 63 Q CA -0.844 54.919 55.803 -0.066 0.000 0.816 63 Q CB 1.879 30.591 28.738 -0.043 0.000 1.387 63 Q HN 0.334 nan 8.270 nan 0.000 0.413 64 I N 3.481 123.990 120.570 -0.101 0.000 2.529 64 I HA 0.135 4.304 4.170 -0.002 0.000 0.284 64 I C 0.481 176.510 176.117 -0.146 0.000 1.082 64 I CA 0.004 61.229 61.300 -0.125 0.000 1.406 64 I CB 0.786 38.709 38.000 -0.129 0.000 1.405 64 I HN 0.612 nan 8.210 nan 0.000 0.548 65 M N 3.646 123.179 119.600 -0.111 0.000 2.197 65 M HA 0.535 5.013 4.480 -0.002 0.000 0.305 65 M C 0.541 176.406 176.300 -0.726 0.000 1.162 65 M CA 0.133 55.349 55.300 -0.139 0.000 1.099 65 M CB 1.178 33.924 32.600 0.243 0.000 1.430 65 M HN 0.847 nan 8.290 nan 0.000 0.481 66 G N 0.420 108.686 108.800 -0.890 0.000 2.619 66 G HA2 -0.072 3.887 3.960 -0.002 0.000 0.686 66 G HA3 -0.072 3.887 3.960 -0.002 0.000 0.686 66 G C -0.735 173.873 174.900 -0.486 0.000 1.256 66 G CA -0.078 44.054 45.100 -1.613 0.000 0.826 66 G HN 1.203 nan 8.290 nan 0.000 0.619 67 H N -2.523 116.408 119.070 -0.231 0.000 3.883 67 H HA 0.335 4.890 4.556 -0.002 0.000 0.263 67 H C 0.362 175.788 175.328 0.165 0.000 1.115 67 H CA 0.395 56.488 56.048 0.075 0.000 1.193 67 H CB 0.031 29.896 29.762 0.173 0.000 1.447 67 H HN 0.532 nan 8.280 nan 0.000 0.831 68 E N 2.824 122.879 120.200 -0.241 0.000 2.029 68 E HA 0.350 4.699 4.350 -0.002 0.000 0.276 68 E C -0.424 176.238 176.600 0.104 0.000 1.163 68 E CA -0.402 55.981 56.400 -0.027 0.000 0.909 68 E CB 1.504 31.153 29.700 -0.085 0.000 1.046 68 E HN 0.347 nan 8.360 nan 0.000 0.406 69 V N -0.143 119.867 119.914 0.160 0.000 2.815 69 V HA 0.815 4.934 4.120 -0.002 0.000 0.314 69 V C -0.126 176.069 176.094 0.169 0.000 1.064 69 V CA -1.321 61.083 62.300 0.173 0.000 0.952 69 V CB 1.863 33.796 31.823 0.184 0.000 1.020 69 V HN 0.517 nan 8.190 nan 0.000 0.439 70 A N 1.819 124.749 122.820 0.183 0.000 2.277 70 A HA 0.919 5.237 4.320 -0.002 0.000 0.318 70 A C 0.206 177.960 177.584 0.284 0.000 1.339 70 A CA 0.176 52.353 52.037 0.234 0.000 0.875 70 A CB 0.317 19.494 19.000 0.295 0.000 1.158 70 A HN 1.712 nan 8.150 nan 0.000 0.514 71 G N 0.794 109.756 108.800 0.270 0.000 2.619 71 G HA2 0.569 4.528 3.960 -0.002 0.000 0.296 71 G HA3 0.569 4.528 3.960 -0.002 0.000 0.296 71 G C -1.195 173.860 174.900 0.259 0.000 1.334 71 G CA -0.468 44.771 45.100 0.232 0.000 0.934 71 G HN 0.680 nan 8.290 nan 0.000 0.476 72 E N 0.485 120.784 120.200 0.165 0.000 2.151 72 E HA 0.459 4.808 4.350 -0.002 0.000 0.275 72 E C -0.235 176.425 176.600 0.099 0.000 0.936 72 E CA -0.609 55.866 56.400 0.126 0.000 0.777 72 E CB 1.719 31.444 29.700 0.041 0.000 1.108 72 E HN 0.216 nan 8.360 nan 0.000 0.401 73 V N 5.428 125.391 119.914 0.081 0.000 2.585 73 V HA -0.033 4.086 4.120 -0.002 0.000 0.296 73 V C 1.226 177.359 176.094 0.065 0.000 1.035 73 V CA 0.348 62.687 62.300 0.066 0.000 1.084 73 V CB 0.837 32.681 31.823 0.034 0.000 0.953 73 V HN 0.732 nan 8.190 nan 0.000 0.483 74 V N 1.236 121.203 119.914 0.087 0.000 3.455 74 V HA 0.450 4.569 4.120 -0.002 0.000 0.250 74 V C 0.454 176.578 176.094 0.049 0.000 1.230 74 V CA 0.545 62.892 62.300 0.079 0.000 1.105 74 V CB 0.276 32.178 31.823 0.132 0.000 0.850 74 V HN 0.833 nan 8.190 nan 0.000 0.461 75 E N -0.827 119.403 120.200 0.050 0.000 2.413 75 E HA 0.667 5.015 4.350 -0.002 0.000 0.277 75 E C -2.153 174.464 176.600 0.028 0.000 0.958 75 E CA -0.581 55.836 56.400 0.029 0.000 0.779 75 E CB 3.177 32.891 29.700 0.023 0.000 1.278 75 E HN 0.037 nan 8.360 nan 0.000 0.456 76 V N 1.532 121.456 119.914 0.016 0.000 2.789 76 V HA 0.629 4.748 4.120 -0.002 0.000 0.311 76 V C 0.344 176.444 176.094 0.010 0.000 1.073 76 V CA -0.180 62.126 62.300 0.011 0.000 0.921 76 V CB 1.861 33.684 31.823 0.000 0.000 1.009 76 V HN 0.786 nan 8.190 nan 0.000 0.426 77 G N 3.940 112.747 108.800 0.011 0.000 2.528 77 G HA2 0.561 4.519 3.960 -0.002 0.000 0.289 77 G HA3 0.561 4.519 3.960 -0.002 0.000 0.289 77 G C -2.770 172.134 174.900 0.007 0.000 1.192 77 G CA -1.516 43.592 45.100 0.013 0.000 0.921 77 G HN 0.539 nan 8.290 nan 0.000 0.512 78 P HA 0.093 nan 4.420 nan 0.000 0.261 78 P C 0.875 178.177 177.300 0.004 0.000 1.165 78 P CA 1.581 64.684 63.100 0.006 0.000 0.759 78 P CB 0.469 32.173 31.700 0.008 0.000 0.772 79 G N 1.958 110.759 108.800 0.001 0.000 2.366 79 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.299 79 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.299 79 G C -0.047 174.851 174.900 -0.003 0.000 1.020 79 G CA -0.202 44.897 45.100 -0.001 0.000 1.026 79 G HN 0.497 nan 8.290 nan 0.000 0.512 80 V N 1.081 120.990 119.914 -0.007 0.000 2.333 80 V HA 0.440 4.559 4.120 -0.002 0.000 0.274 80 V C 0.167 176.248 176.094 -0.021 0.000 1.028 80 V CA -0.800 61.491 62.300 -0.015 0.000 0.851 80 V CB 1.421 33.235 31.823 -0.015 0.000 1.000 80 V HN 0.410 nan 8.190 nan 0.000 0.456 81 E N 2.764 122.949 120.200 -0.026 0.000 2.243 81 E HA 0.457 4.806 4.350 -0.002 0.000 0.260 81 E C -0.037 176.534 176.600 -0.047 0.000 0.985 81 E CA -0.569 55.812 56.400 -0.031 0.000 0.858 81 E CB 1.461 31.145 29.700 -0.027 0.000 1.210 81 E HN 0.640 nan 8.360 nan 0.000 0.411 82 D N -1.063 119.303 120.400 -0.056 0.000 2.034 82 D HA -0.157 4.481 4.640 -0.002 0.000 0.191 82 D C -0.238 176.002 176.300 -0.100 0.000 1.386 82 D CA 1.084 55.034 54.000 -0.082 0.000 1.458 82 D CB -0.649 40.096 40.800 -0.092 0.000 1.379 82 D HN 0.266 nan 8.370 nan 0.000 0.579 83 L N 1.042 122.217 121.223 -0.081 0.000 2.334 83 L HA 0.546 4.885 4.340 -0.002 0.000 0.273 83 L C 0.426 177.267 176.870 -0.048 0.000 1.013 83 L CA -0.461 54.334 54.840 -0.075 0.000 0.816 83 L CB 1.819 43.834 42.059 -0.074 0.000 1.278 83 L HN 0.073 nan 8.230 nan 0.000 0.431 84 Q N 0.896 120.671 119.800 -0.041 0.000 2.501 84 Q HA 0.585 4.923 4.340 -0.002 0.000 0.288 84 Q C -1.052 174.940 176.000 -0.012 0.000 1.051 84 Q CA -1.124 54.665 55.803 -0.024 0.000 0.788 84 Q CB 1.829 30.552 28.738 -0.025 0.000 1.469 84 Q HN 0.289 nan 8.270 nan 0.000 0.416 85 V N 0.387 120.299 119.914 -0.004 0.000 2.843 85 V HA 0.293 4.411 4.120 -0.002 0.000 0.305 85 V C 1.443 177.538 176.094 0.003 0.000 1.120 85 V CA 1.116 63.420 62.300 0.006 0.000 1.254 85 V CB -0.437 31.388 31.823 0.003 0.000 0.901 85 V HN 1.237 nan 8.190 nan 0.000 0.503 86 G N 2.187 110.993 108.800 0.011 0.000 2.241 86 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.244 86 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.244 86 G C -0.042 174.871 174.900 0.022 0.000 0.998 86 G CA 0.147 45.251 45.100 0.006 0.000 0.621 86 G HN 0.780 nan 8.290 nan 0.000 0.519 87 D N 0.311 120.722 120.400 0.019 0.000 2.458 87 D HA 0.315 4.954 4.640 -0.002 0.000 0.243 87 D C -0.003 176.359 176.300 0.103 0.000 1.146 87 D CA 0.128 54.144 54.000 0.027 0.000 0.877 87 D CB 0.482 41.265 40.800 -0.028 0.000 1.176 87 D HN 0.198 nan 8.370 nan 0.000 0.461 88 Y N 4.580 124.849 120.300 -0.052 0.000 2.383 88 Y HA 0.345 4.894 4.550 -0.002 0.000 0.344 88 Y C -0.118 175.757 175.900 -0.042 0.000 0.986 88 Y CA -1.190 56.895 58.100 -0.026 0.000 1.175 88 Y CB -0.127 38.324 38.460 -0.015 0.000 1.152 88 Y HN 0.293 nan 8.280 nan 0.000 0.511 89 I N 1.671 122.235 120.570 -0.010 0.000 3.042 89 I HA 0.798 4.966 4.170 -0.002 0.000 0.310 89 I C -1.064 175.014 176.117 -0.065 0.000 1.117 89 I CA -0.792 60.431 61.300 -0.128 0.000 1.003 89 I CB 2.478 40.418 38.000 -0.100 0.000 1.228 89 I HN 0.377 nan 8.210 nan 0.000 0.443 90 S N 1.903 117.597 115.700 -0.010 0.000 2.600 90 S HA 0.735 5.204 4.470 -0.002 0.000 0.300 90 S C -0.698 173.913 174.600 0.018 0.000 1.087 90 S CA -0.597 57.669 58.200 0.110 0.000 0.965 90 S CB 2.293 65.683 63.200 0.317 0.000 1.089 90 S HN 0.483 nan 8.310 nan 0.000 0.496 91 V N 2.121 122.082 119.914 0.078 0.000 2.459 91 V HA 0.456 4.574 4.120 -0.002 0.000 0.295 91 V C -0.199 175.974 176.094 0.131 0.000 1.029 91 V CA -0.759 61.517 62.300 -0.039 0.000 0.874 91 V CB 1.569 33.268 31.823 -0.206 0.000 0.985 91 V HN 0.828 nan 8.190 nan 0.000 0.438 92 E N 2.796 123.020 120.200 0.040 0.000 2.152 92 E HA 0.249 4.597 4.350 -0.002 0.000 0.285 92 E C 1.070 177.707 176.600 0.062 0.000 1.043 92 E CA 0.151 56.675 56.400 0.206 0.000 0.839 92 E CB 1.398 31.189 29.700 0.152 0.000 1.069 92 E HN 0.838 nan 8.360 nan 0.000 0.399 93 T N 0.806 115.378 114.554 0.029 0.000 3.043 93 T HA -0.022 4.327 4.350 -0.002 0.000 0.263 93 T C 0.325 175.019 174.700 -0.011 0.000 1.094 93 T CA 0.439 62.538 62.100 -0.002 0.000 1.127 93 T CB -0.447 68.387 68.868 -0.056 0.000 0.905 93 T HN 0.561 nan 8.240 nan 0.000 0.490 94 H N 1.976 121.099 119.070 0.089 0.000 3.291 94 H HA 0.316 4.871 4.556 -0.002 0.000 0.256 94 H C -0.143 175.211 175.328 0.044 0.000 1.315 94 H CA -0.670 55.413 56.048 0.059 0.000 1.521 94 H CB -0.525 29.264 29.762 0.044 0.000 1.621 94 H HN 0.387 nan 8.280 nan 0.000 0.498 95 I N 4.439 125.107 120.570 0.163 0.000 2.406 95 I HA 0.009 4.178 4.170 -0.002 0.000 0.293 95 I C 0.400 176.585 176.117 0.112 0.000 1.101 95 I CA -0.374 60.998 61.300 0.119 0.000 1.334 95 I CB -0.037 38.032 38.000 0.115 0.000 1.421 95 I HN 0.314 nan 8.210 nan 0.000 0.513 96 V N 4.050 124.027 119.914 0.105 0.000 2.435 96 V HA 0.281 4.399 4.120 -0.002 0.000 0.290 96 V C 1.167 177.335 176.094 0.122 0.000 1.030 96 V CA -0.787 61.584 62.300 0.120 0.000 0.881 96 V CB 0.891 32.817 31.823 0.171 0.000 0.983 96 V HN 1.101 nan 8.190 nan 0.000 0.445 97 c N 2.633 121.294 118.600 0.101 0.000 5.221 97 c HA -0.326 4.243 4.570 -0.002 0.000 0.304 97 c C 2.546 176.702 174.090 0.111 0.000 2.237 97 c CA 2.193 58.579 56.329 0.095 0.000 2.141 97 c CB -1.983 40.576 42.510 0.082 0.000 3.019 97 c HN 2.860 nan 8.230 nan 0.000 0.284 98 G N 0.507 109.405 108.800 0.163 0.000 4.039 98 G HA2 -0.342 3.617 3.960 -0.002 0.000 0.220 98 G HA3 -0.342 3.617 3.960 -0.002 0.000 0.220 98 G C 0.336 175.327 174.900 0.152 0.000 1.391 98 G CA 0.894 46.100 45.100 0.176 0.000 0.920 98 G HN 0.911 nan 8.290 nan 0.000 0.599 99 K N 0.611 121.070 120.400 0.099 0.000 3.271 99 K HA 0.470 4.789 4.320 -0.002 0.000 0.192 99 K C -0.134 176.503 176.600 0.061 0.000 1.108 99 K CA -0.336 55.993 56.287 0.070 0.000 0.902 99 K CB 0.670 33.206 32.500 0.059 0.000 0.889 99 K HN 0.414 nan 8.250 nan 0.000 0.520 100 C N 0.137 119.476 119.300 0.064 0.000 2.480 100 C HA 0.108 4.567 4.460 -0.002 0.000 0.358 100 C C 1.961 177.008 174.990 0.096 0.000 1.309 100 C CA -0.528 58.536 59.018 0.077 0.000 2.465 100 C CB 0.077 27.857 27.740 0.068 0.000 2.379 100 C HN 0.701 nan 8.230 nan 0.000 0.642 101 Y N 1.502 121.816 120.300 0.024 0.000 2.014 101 Y HA -0.288 4.261 4.550 -0.002 0.000 0.272 101 Y C 2.353 178.298 175.900 0.075 0.000 1.164 101 Y CA 2.743 60.883 58.100 0.068 0.000 1.114 101 Y CB -0.594 37.891 38.460 0.041 0.000 0.961 101 Y HN 0.723 nan 8.280 nan 0.000 0.489 102 A N -0.852 122.065 122.820 0.162 0.000 1.883 102 A HA -0.259 4.059 4.320 -0.002 0.000 0.217 102 A C 2.380 179.867 177.584 -0.162 0.000 1.186 102 A CA 1.865 53.889 52.037 -0.021 0.000 0.624 102 A CB -1.636 17.324 19.000 -0.067 0.000 0.822 102 A HN 0.691 nan 8.150 nan 0.000 0.444 103 c N -0.661 117.844 118.600 -0.158 0.000 2.432 103 c HA -0.083 4.486 4.570 -0.002 0.000 0.277 103 c C 2.695 176.650 174.090 -0.225 0.000 1.249 103 c CA 1.288 57.456 56.329 -0.268 0.000 1.725 103 c CB -0.970 41.525 42.510 -0.024 0.000 2.028 103 c HN 0.577 nan 8.230 nan 0.000 0.477 104 K N -0.589 119.748 120.400 -0.105 0.000 2.211 104 K HA -0.148 4.171 4.320 -0.002 0.000 0.204 104 K C 1.100 177.579 176.600 -0.201 0.000 1.047 104 K CA 1.323 57.537 56.287 -0.121 0.000 0.935 104 K CB -0.318 32.109 32.500 -0.122 0.000 0.728 104 K HN 0.676 nan 8.250 nan 0.000 0.452 105 H N 0.552 119.456 119.070 -0.276 0.000 2.524 105 H HA 0.140 4.695 4.556 -0.002 0.000 0.280 105 H C -0.364 174.829 175.328 -0.225 0.000 1.018 105 H CA -0.219 55.676 56.048 -0.255 0.000 1.165 105 H CB 0.060 29.625 29.762 -0.328 0.000 1.411 105 H HN 0.172 nan 8.280 nan 0.000 0.569 106 N N 1.021 119.581 118.700 -0.233 0.000 2.714 106 N HA -0.232 4.507 4.740 -0.002 0.000 0.252 106 N C -0.539 174.755 175.510 -0.359 0.000 1.014 106 N CA 0.587 53.399 53.050 -0.396 0.000 0.735 106 N CB -0.935 37.561 38.487 0.014 0.000 0.924 106 N HN 0.522 nan 8.380 nan 0.000 0.540 107 R N 0.364 120.593 120.500 -0.452 0.000 3.472 107 R HA 0.175 4.513 4.340 -0.002 0.000 0.322 107 R C 0.287 176.370 176.300 -0.362 0.000 1.330 107 R CA -0.367 55.570 56.100 -0.272 0.000 1.387 107 R CB -0.068 30.089 30.300 -0.238 0.000 1.446 107 R HN 0.222 nan 8.270 nan 0.000 0.628 108 Y N -0.595 119.703 120.300 -0.003 0.000 2.639 108 Y HA -0.146 4.403 4.550 -0.002 0.000 0.297 108 Y C 1.929 177.789 175.900 -0.066 0.000 1.151 108 Y CA 1.148 59.218 58.100 -0.050 0.000 1.335 108 Y CB -0.377 38.041 38.460 -0.071 0.000 0.994 108 Y HN 0.544 nan 8.280 nan 0.000 0.548 109 H N -2.985 116.020 119.070 -0.109 0.000 2.476 109 H HA 0.168 4.723 4.556 -0.002 0.000 0.292 109 H C 1.243 176.484 175.328 -0.145 0.000 1.019 109 H CA 0.863 56.822 56.048 -0.148 0.000 1.330 109 H CB -0.580 29.004 29.762 -0.297 0.000 1.451 109 H HN 0.072 nan 8.280 nan 0.000 0.535 110 V N -1.268 118.223 119.914 -0.705 0.000 3.110 110 V HA 0.327 4.446 4.120 -0.002 0.000 0.368 110 V C 0.121 176.044 176.094 -0.286 0.000 1.332 110 V CA -1.000 61.019 62.300 -0.468 0.000 1.287 110 V CB -1.029 30.462 31.823 -0.553 0.000 1.277 110 V HN 0.485 nan 8.190 nan 0.000 0.502 111 c N 0.813 119.291 118.600 -0.202 0.000 2.529 111 c HA 0.752 5.320 4.570 -0.002 0.000 0.329 111 c C 0.452 174.509 174.090 -0.055 0.000 1.194 111 c CA -0.197 56.066 56.329 -0.111 0.000 1.779 111 c CB 1.865 44.327 42.510 -0.081 0.000 2.322 111 c HN 0.760 nan 8.230 nan 0.000 0.500 112 Q N 2.634 122.421 119.800 -0.022 0.000 2.500 112 Q HA 0.412 4.751 4.340 -0.002 0.000 0.215 112 Q C 0.833 176.845 176.000 0.020 0.000 1.062 112 Q CA 0.676 56.476 55.803 -0.005 0.000 0.996 112 Q CB 0.326 29.067 28.738 0.005 0.000 1.239 112 Q HN 0.855 nan 8.270 nan 0.000 0.578 113 N N -1.359 117.356 118.700 0.025 0.000 1.298 113 N HA -0.301 4.438 4.740 -0.002 0.000 0.150 113 N C 1.074 176.619 175.510 0.059 0.000 0.831 113 N CA 1.873 54.948 53.050 0.040 0.000 0.997 113 N CB -2.038 36.473 38.487 0.039 0.000 1.257 113 N HN 0.856 nan 8.380 nan 0.000 0.511 114 T N -0.727 113.865 114.554 0.063 0.000 2.360 114 T HA -0.289 4.060 4.350 -0.002 0.000 0.226 114 T C 0.676 175.421 174.700 0.074 0.000 1.465 114 T CA 2.486 64.626 62.100 0.066 0.000 1.117 114 T CB -0.267 68.640 68.868 0.065 0.000 0.844 114 T HN 0.657 nan 8.240 nan 0.000 0.424 115 K N -0.389 120.067 120.400 0.093 0.000 2.512 115 K HA 0.647 4.965 4.320 -0.002 0.000 0.263 115 K C -1.155 175.525 176.600 0.133 0.000 0.966 115 K CA -1.014 55.333 56.287 0.101 0.000 0.851 115 K CB 2.049 34.608 32.500 0.099 0.000 1.395 115 K HN 0.211 nan 8.250 nan 0.000 0.440 116 I N 2.110 122.759 120.570 0.133 0.000 2.377 116 I HA 0.268 4.436 4.170 -0.002 0.000 0.293 116 I C -0.376 175.825 176.117 0.139 0.000 0.987 116 I CA -0.559 60.830 61.300 0.149 0.000 1.185 116 I CB 0.893 38.986 38.000 0.155 0.000 1.341 116 I HN 0.566 nan 8.210 nan 0.000 0.455 117 F N 4.985 124.934 119.950 -0.003 0.000 2.438 117 F HA 0.545 5.071 4.527 -0.002 0.000 0.356 117 F C 1.161 176.949 175.800 -0.021 0.000 1.099 117 F CA 0.915 58.916 58.000 0.002 0.000 1.185 117 F CB 0.873 39.886 39.000 0.022 0.000 1.115 117 F HN 0.799 nan 8.300 nan 0.000 0.526 118 G N 3.385 111.855 108.800 -0.550 0.000 2.213 118 G HA2 -0.263 3.695 3.960 -0.002 0.000 0.236 118 G HA3 -0.263 3.695 3.960 -0.002 0.000 0.236 118 G C 0.355 175.190 174.900 -0.109 0.000 0.991 118 G CA 0.271 45.168 45.100 -0.338 0.000 0.629 118 G HN 0.706 nan 8.290 nan 0.000 0.517 119 V N 0.329 120.212 119.914 -0.052 0.000 2.870 119 V HA 0.187 4.305 4.120 -0.002 0.000 0.232 119 V C 1.932 178.029 176.094 0.005 0.000 1.161 119 V CA 1.666 63.996 62.300 0.050 0.000 1.204 119 V CB -0.075 31.839 31.823 0.150 0.000 1.003 119 V HN 0.213 nan 8.190 nan 0.000 0.499 120 D N 0.863 121.265 120.400 0.004 0.000 2.348 120 D HA 0.152 4.791 4.640 -0.002 0.000 0.211 120 D C 0.727 177.015 176.300 -0.021 0.000 0.998 120 D CA 0.696 54.694 54.000 -0.003 0.000 0.873 120 D CB 0.487 41.302 40.800 0.026 0.000 0.925 120 D HN 0.514 nan 8.370 nan 0.000 0.524 121 M N -1.190 118.371 119.600 -0.064 0.000 2.948 121 M HA 0.407 4.886 4.480 -0.002 0.000 0.278 121 M C -1.271 174.908 176.300 -0.202 0.000 1.293 121 M CA -1.018 54.226 55.300 -0.093 0.000 0.777 121 M CB 1.628 34.200 32.600 -0.047 0.000 1.713 121 M HN -0.443 nan 8.290 nan 0.000 0.444 122 D N 1.390 121.675 120.400 -0.192 0.000 2.443 122 D HA 0.347 4.986 4.640 -0.002 0.000 0.239 122 D C 0.180 176.193 176.300 -0.478 0.000 1.136 122 D CA 0.614 54.472 54.000 -0.236 0.000 0.879 122 D CB 1.217 41.941 40.800 -0.127 0.000 1.195 122 D HN 0.751 nan 8.370 nan 0.000 0.443 123 G N -0.181 108.357 108.800 -0.435 0.000 3.075 123 G HA2 0.388 4.346 3.960 -0.002 0.000 0.156 123 G HA3 0.388 4.346 3.960 -0.002 0.000 0.156 123 G C 0.473 175.199 174.900 -0.291 0.000 1.403 123 G CA 0.082 44.844 45.100 -0.562 0.000 1.033 123 G HN 0.475 nan 8.290 nan 0.000 0.589 124 V N -3.461 116.288 119.914 -0.274 0.000 3.415 124 V HA 0.448 4.567 4.120 -0.002 0.000 0.315 124 V C -0.595 175.510 176.094 0.019 0.000 1.516 124 V CA -0.403 61.879 62.300 -0.031 0.000 1.122 124 V CB -0.241 31.676 31.823 0.157 0.000 0.988 124 V HN 0.220 nan 8.190 nan 0.000 0.474 125 F N 3.137 123.015 119.950 -0.120 0.000 2.605 125 F HA 0.891 5.417 4.527 -0.002 0.000 0.352 125 F C 0.729 176.108 175.800 -0.701 0.000 1.236 125 F CA -0.680 57.069 58.000 -0.419 0.000 1.267 125 F CB -0.036 38.611 39.000 -0.589 0.000 1.632 125 F HN 0.445 nan 8.300 nan 0.000 0.639 126 A N 0.244 123.045 122.820 -0.032 0.000 2.601 126 A HA 0.489 4.808 4.320 -0.002 0.000 0.291 126 A C 0.128 177.868 177.584 0.260 0.000 1.075 126 A CA -0.739 51.358 52.037 0.099 0.000 0.671 126 A CB 0.542 19.585 19.000 0.071 0.000 1.277 126 A HN 0.512 nan 8.150 nan 0.000 0.417 127 H N -0.812 118.424 119.070 0.278 0.000 2.456 127 H HA 0.062 4.616 4.556 -0.002 0.000 0.296 127 H C -0.490 174.684 175.328 -0.258 0.000 1.079 127 H CA 2.584 58.574 56.048 -0.097 0.000 1.322 127 H CB -0.062 29.618 29.762 -0.138 0.000 1.388 127 H HN 0.559 nan 8.280 nan 0.000 0.538 128 Y N -1.320 119.170 120.300 0.317 0.000 2.545 128 Y HA 0.643 5.192 4.550 -0.002 0.000 0.348 128 Y C -0.634 175.379 175.900 0.188 0.000 1.002 128 Y CA -1.265 56.981 58.100 0.245 0.000 1.039 128 Y CB 2.013 40.592 38.460 0.198 0.000 1.271 128 Y HN -0.024 nan 8.280 nan 0.000 0.467 129 A N 2.452 125.440 122.820 0.280 0.000 2.488 129 A HA 0.688 5.007 4.320 -0.002 0.000 0.298 129 A C -1.579 176.145 177.584 0.234 0.000 1.044 129 A CA -0.677 51.499 52.037 0.233 0.000 0.693 129 A CB 1.039 20.184 19.000 0.242 0.000 1.272 129 A HN 0.577 nan 8.150 nan 0.000 0.402 130 I N 1.902 122.602 120.570 0.218 0.000 2.529 130 I HA 0.318 4.487 4.170 -0.002 0.000 0.284 130 I C -0.325 175.971 176.117 0.299 0.000 1.082 130 I CA 0.121 61.545 61.300 0.206 0.000 1.406 130 I CB 0.959 39.060 38.000 0.167 0.000 1.405 130 I HN 0.298 nan 8.210 nan 0.000 0.548 131 V N 8.341 128.351 119.914 0.160 0.000 2.569 131 V HA 0.290 4.408 4.120 -0.002 0.000 0.301 131 V C -2.278 173.800 176.094 -0.026 0.000 1.044 131 V CA -1.479 60.815 62.300 -0.011 0.000 0.874 131 V CB 2.494 34.267 31.823 -0.082 0.000 1.002 131 V HN 0.601 nan 8.190 nan 0.000 0.424 132 P HA 0.163 nan 4.420 nan 0.000 0.271 132 P C 0.547 177.814 177.300 -0.055 0.000 1.220 132 P CA -0.010 63.082 63.100 -0.013 0.000 0.768 132 P CB 1.549 33.261 31.700 0.021 0.000 0.848 133 A N 5.004 127.803 122.820 -0.035 0.000 2.024 133 A HA -0.210 4.108 4.320 -0.002 0.000 0.220 133 A C 1.915 179.458 177.584 -0.069 0.000 1.164 133 A CA 1.816 53.818 52.037 -0.058 0.000 0.643 133 A CB -0.948 18.026 19.000 -0.044 0.000 0.806 133 A HN 0.668 nan 8.150 nan 0.000 0.451 134 K N -0.785 119.597 120.400 -0.030 0.000 2.432 134 K HA 0.040 4.358 4.320 -0.002 0.000 0.196 134 K C 0.775 177.406 176.600 0.050 0.000 1.038 134 K CA 1.181 57.468 56.287 0.001 0.000 0.986 134 K CB -0.184 32.337 32.500 0.036 0.000 0.782 134 K HN 0.374 nan 8.250 nan 0.000 0.485 135 N N 0.852 119.554 118.700 0.003 0.000 2.336 135 N HA 0.075 4.814 4.740 -0.002 0.000 0.189 135 N C -0.467 174.999 175.510 -0.073 0.000 1.113 135 N CA 0.128 53.195 53.050 0.027 0.000 0.858 135 N CB 0.750 39.185 38.487 -0.087 0.000 0.970 135 N HN 0.274 nan 8.380 nan 0.000 0.471 136 A N 0.677 123.393 122.820 -0.175 0.000 2.301 136 A HA 0.237 4.555 4.320 -0.002 0.000 0.298 136 A C -0.779 176.564 177.584 -0.402 0.000 1.185 136 A CA -0.509 51.379 52.037 -0.247 0.000 0.830 136 A CB 0.688 19.564 19.000 -0.205 0.000 1.112 136 A HN 0.379 nan 8.150 nan 0.000 0.508 137 W N 4.117 125.040 121.300 -0.628 0.000 2.417 137 W HA 0.342 5.000 4.660 -0.003 0.000 0.315 137 W C -0.864 175.378 176.519 -0.462 0.000 1.045 137 W CA -0.693 56.203 57.345 -0.749 0.000 1.221 137 W CB 1.013 29.863 29.460 -1.016 0.000 1.309 137 W HN 0.656 nan 8.180 nan 0.000 0.453 138 K N 4.934 124.765 120.400 -0.949 0.000 2.412 138 K HA 0.033 4.352 4.320 -0.002 0.000 0.284 138 K C -0.173 175.975 176.600 -0.752 0.000 1.046 138 K CA 0.345 56.198 56.287 -0.723 0.000 0.999 138 K CB 0.718 32.852 32.500 -0.610 0.000 0.941 138 K HN 0.471 nan 8.250 nan 0.000 0.474 139 N N 3.155 121.580 118.700 -0.457 0.000 2.495 139 N HA 0.269 5.008 4.740 -0.002 0.000 0.280 139 N C -2.567 172.869 175.510 -0.123 0.000 1.168 139 N CA -1.596 51.260 53.050 -0.323 0.000 0.978 139 N CB 0.779 38.848 38.487 -0.698 0.000 1.191 139 N HN 0.242 nan 8.380 nan 0.000 0.497 140 P HA 0.085 nan 4.420 nan 0.000 0.270 140 P C -0.048 177.405 177.300 0.255 0.000 1.223 140 P CA -0.103 63.058 63.100 0.102 0.000 0.785 140 P CB 0.748 32.517 31.700 0.115 0.000 0.923 141 K N 1.058 121.578 120.400 0.200 0.000 2.305 141 K HA -0.052 4.266 4.320 -0.002 0.000 0.199 141 K C 0.905 177.581 176.600 0.126 0.000 1.047 141 K CA 0.896 57.300 56.287 0.195 0.000 0.976 141 K CB -0.266 32.274 32.500 0.067 0.000 0.765 141 K HN 0.508 nan 8.250 nan 0.000 0.474 142 D N -0.455 120.021 120.400 0.128 0.000 2.325 142 D HA -0.064 4.575 4.640 -0.002 0.000 0.234 142 D C 0.099 176.493 176.300 0.156 0.000 1.122 142 D CA 0.012 54.072 54.000 0.100 0.000 0.850 142 D CB -0.213 40.630 40.800 0.073 0.000 0.921 142 D HN 0.104 nan 8.370 nan 0.000 0.513 143 M N 1.479 121.244 119.600 0.276 0.000 2.084 143 M HA 0.290 4.769 4.480 -0.002 0.000 0.351 143 M C -2.530 173.951 176.300 0.302 0.000 1.240 143 M CA -1.786 53.694 55.300 0.300 0.000 1.083 143 M CB 1.215 33.999 32.600 0.307 0.000 1.593 143 M HN -0.351 nan 8.290 nan 0.000 0.463 144 P HA -0.014 nan 4.420 nan 0.000 0.259 144 P C -2.324 175.037 177.300 0.100 0.000 1.163 144 P CA -0.456 62.634 63.100 -0.016 0.000 0.760 144 P CB 0.054 31.498 31.700 -0.426 0.000 0.762 145 P HA -0.176 nan 4.420 nan 0.000 0.228 145 P C 1.196 178.602 177.300 0.178 0.000 1.151 145 P CA 1.096 64.370 63.100 0.291 0.000 0.770 145 P CB -0.046 31.831 31.700 0.294 0.000 0.786 146 E N -1.535 118.707 120.200 0.070 0.000 2.102 146 E HA -0.153 4.196 4.350 -0.002 0.000 0.190 146 E C 1.362 178.050 176.600 0.147 0.000 0.971 146 E CA 0.994 57.410 56.400 0.027 0.000 0.821 146 E CB -1.141 28.598 29.700 0.064 0.000 0.777 146 E HN 0.185 nan 8.360 nan 0.000 0.460 147 Y N 2.215 122.572 120.300 0.095 0.000 2.053 147 Y HA -0.111 4.437 4.550 -0.003 0.000 0.277 147 Y C 2.985 178.928 175.900 0.072 0.000 1.159 147 Y CA 0.616 58.757 58.100 0.069 0.000 1.125 147 Y CB -1.600 36.908 38.460 0.080 0.000 0.969 147 Y HN 0.177 nan 8.280 nan 0.000 0.492 148 A N 0.234 123.229 122.820 0.292 0.000 1.997 148 A HA -0.215 4.104 4.320 -0.002 0.000 0.221 148 A C 2.505 180.188 177.584 0.165 0.000 1.172 148 A CA 2.460 54.613 52.037 0.194 0.000 0.645 148 A CB -1.167 17.911 19.000 0.130 0.000 0.813 148 A HN 0.457 nan 8.150 nan 0.000 0.454 149 A N -0.367 122.542 122.820 0.149 0.000 1.970 149 A HA 0.152 4.470 4.320 -0.002 0.000 0.216 149 A C 1.850 179.473 177.584 0.065 0.000 1.170 149 A CA 0.971 53.074 52.037 0.109 0.000 0.645 149 A CB -0.513 18.529 19.000 0.070 0.000 0.816 149 A HN 0.493 nan 8.150 nan 0.000 0.447 150 L N -0.242 121.014 121.223 0.054 0.000 2.651 150 L HA -0.218 4.121 4.340 -0.002 0.000 0.236 150 L C 2.280 179.108 176.870 -0.070 0.000 1.173 150 L CA 0.716 55.555 54.840 -0.003 0.000 0.843 150 L CB -0.762 41.300 42.059 0.006 0.000 0.964 150 L HN 0.538 nan 8.230 nan 0.000 0.454 151 Q N -0.104 119.654 119.800 -0.070 0.000 2.187 151 Q HA -0.141 4.197 4.340 -0.002 0.000 0.199 151 Q C 1.938 177.605 176.000 -0.554 0.000 0.957 151 Q CA 0.869 56.511 55.803 -0.269 0.000 0.857 151 Q CB 0.135 28.754 28.738 -0.198 0.000 0.929 151 Q HN 0.551 nan 8.270 nan 0.000 0.453 152 E N 0.351 120.333 120.200 -0.363 0.000 2.017 152 E HA -0.161 4.188 4.350 -0.002 0.000 0.193 152 E C -0.861 175.598 176.600 -0.235 0.000 0.997 152 E CA 1.199 57.401 56.400 -0.330 0.000 0.804 152 E CB -0.556 29.139 29.700 -0.008 0.000 0.757 152 E HN 0.315 nan 8.360 nan 0.000 0.448 153 P HA -0.129 nan 4.420 nan 0.000 0.219 153 P C 1.571 178.796 177.300 -0.125 0.000 1.150 153 P CA 0.785 63.831 63.100 -0.090 0.000 0.814 153 P CB 0.082 31.750 31.700 -0.053 0.000 0.787 154 L N 0.716 121.836 121.223 -0.171 0.000 2.187 154 L HA -0.015 4.324 4.340 -0.002 0.000 0.213 154 L C 2.451 179.192 176.870 -0.214 0.000 1.100 154 L CA 1.885 56.619 54.840 -0.175 0.000 0.765 154 L CB -1.790 40.162 42.059 -0.178 0.000 0.904 154 L HN -0.015 nan 8.230 nan 0.000 0.437 155 G N -1.587 107.018 108.800 -0.326 0.000 2.464 155 G HA2 -0.233 3.725 3.960 -0.002 0.000 0.217 155 G HA3 -0.233 3.725 3.960 -0.002 0.000 0.217 155 G C 1.413 176.204 174.900 -0.181 0.000 1.138 155 G CA 0.670 45.565 45.100 -0.341 0.000 0.793 155 G HN 0.499 nan 8.290 nan 0.000 0.539 156 N N 0.952 119.584 118.700 -0.114 0.000 2.043 156 N HA -0.075 4.664 4.740 -0.002 0.000 0.193 156 N C 2.503 178.035 175.510 0.037 0.000 1.037 156 N CA 1.233 54.273 53.050 -0.017 0.000 0.851 156 N CB -0.169 38.336 38.487 0.029 0.000 1.027 156 N HN 0.312 nan 8.380 nan 0.000 0.422 157 A N 0.489 123.346 122.820 0.062 0.000 1.972 157 A HA -0.062 4.257 4.320 -0.002 0.000 0.219 157 A C 2.335 179.952 177.584 0.055 0.000 1.169 157 A CA 1.010 53.138 52.037 0.152 0.000 0.635 157 A CB -0.570 18.458 19.000 0.047 0.000 0.810 157 A HN 0.126 nan 8.150 nan 0.000 0.446 158 V N 0.307 120.196 119.914 -0.041 0.000 2.323 158 V HA -0.195 3.924 4.120 -0.002 0.000 0.244 158 V C 2.050 178.097 176.094 -0.079 0.000 1.041 158 V CA 2.257 64.516 62.300 -0.068 0.000 1.025 158 V CB -0.717 31.041 31.823 -0.108 0.000 0.656 158 V HN 0.474 nan 8.190 nan 0.000 0.451 159 D N -0.391 119.958 120.400 -0.085 0.000 2.221 159 D HA -0.124 4.515 4.640 -0.002 0.000 0.204 159 D C 2.184 178.417 176.300 -0.112 0.000 0.982 159 D CA 1.582 55.524 54.000 -0.097 0.000 0.857 159 D CB -0.098 40.681 40.800 -0.036 0.000 0.934 159 D HN 0.412 nan 8.370 nan 0.000 0.475 160 T N -0.713 113.789 114.554 -0.088 0.000 2.837 160 T HA -0.013 4.335 4.350 -0.002 0.000 0.248 160 T C 2.192 176.827 174.700 -0.108 0.000 1.033 160 T CA 0.355 62.367 62.100 -0.148 0.000 1.150 160 T CB -0.316 68.406 68.868 -0.244 0.000 0.865 160 T HN -0.079 nan 8.240 nan 0.000 0.425 161 V N 1.494 121.401 119.914 -0.011 0.000 2.469 161 V HA -0.020 4.099 4.120 -0.002 0.000 0.251 161 V C 1.651 177.715 176.094 -0.050 0.000 1.064 161 V CA 1.498 63.801 62.300 0.004 0.000 1.066 161 V CB -0.508 31.341 31.823 0.043 0.000 0.667 161 V HN 0.430 nan 8.190 nan 0.000 0.461 162 L N -0.741 120.428 121.223 -0.089 0.000 3.202 162 L HA 0.400 4.738 4.340 -0.002 0.000 0.278 162 L C 1.893 178.658 176.870 -0.176 0.000 1.268 162 L CA 0.279 55.055 54.840 -0.108 0.000 1.034 162 L CB 0.026 42.031 42.059 -0.090 0.000 1.407 162 L HN 0.178 nan 8.230 nan 0.000 0.581 163 A N 0.237 122.915 122.820 -0.238 0.000 2.070 163 A HA 0.261 4.580 4.320 -0.002 0.000 0.220 163 A C 1.226 178.577 177.584 -0.389 0.000 1.159 163 A CA 1.548 53.337 52.037 -0.413 0.000 0.656 163 A CB -0.209 18.427 19.000 -0.605 0.000 0.800 163 A HN 0.463 nan 8.150 nan 0.000 0.453 164 G N -1.876 106.797 108.800 -0.212 0.000 2.782 164 G HA2 0.530 4.489 3.960 -0.002 0.000 0.304 164 G HA3 0.530 4.489 3.960 -0.002 0.000 0.304 164 G C -3.191 171.673 174.900 -0.059 0.000 1.315 164 G CA -0.682 44.354 45.100 -0.107 0.000 0.791 164 G HN 0.013 nan 8.290 nan 0.000 0.519 165 P HA 0.339 nan 4.420 nan 0.000 0.272 165 P C -0.134 177.165 177.300 -0.001 0.000 1.230 165 P CA -0.027 63.066 63.100 -0.011 0.000 0.788 165 P CB 2.321 34.022 31.700 0.002 0.000 0.949 166 I N -0.408 120.165 120.570 0.006 0.000 4.887 166 I HA 0.169 4.338 4.170 -0.002 0.000 0.349 166 I C 0.392 176.528 176.117 0.032 0.000 1.266 166 I CA -0.112 61.200 61.300 0.020 0.000 1.376 166 I CB 0.376 38.386 38.000 0.017 0.000 1.556 166 I HN 0.280 nan 8.210 nan 0.000 0.530 167 A N 0.988 123.823 122.820 0.025 0.000 2.537 167 A HA 0.400 4.719 4.320 -0.002 0.000 0.260 167 A C 1.383 178.993 177.584 0.043 0.000 1.082 167 A CA 0.928 52.983 52.037 0.031 0.000 0.765 167 A CB -0.871 18.140 19.000 0.019 0.000 1.019 167 A HN 1.030 nan 8.150 nan 0.000 0.507 168 G N 2.477 111.317 108.800 0.066 0.000 2.141 168 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.242 168 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.242 168 G C 0.216 175.172 174.900 0.093 0.000 0.982 168 G CA 0.284 45.434 45.100 0.084 0.000 0.662 168 G HN 0.878 nan 8.290 nan 0.000 0.527 169 R N 0.936 121.485 120.500 0.082 0.000 2.393 169 R HA 0.496 4.835 4.340 -0.002 0.000 0.310 169 R C 0.668 177.002 176.300 0.056 0.000 0.968 169 R CA 0.119 56.257 56.100 0.064 0.000 0.867 169 R CB 1.436 31.766 30.300 0.051 0.000 1.124 169 R HN 0.531 nan 8.270 nan 0.000 0.450 170 S N 1.524 117.244 115.700 0.033 0.000 2.544 170 S HA 0.076 4.545 4.470 -0.002 0.000 0.290 170 S C 0.042 174.660 174.600 0.030 0.000 1.276 170 S CA -0.195 58.005 58.200 -0.000 0.000 1.075 170 S CB 0.659 63.846 63.200 -0.021 0.000 0.849 170 S HN 0.491 nan 8.310 nan 0.000 0.494 171 T N 3.608 118.183 114.554 0.036 0.000 2.886 171 T HA 0.535 4.884 4.350 -0.002 0.000 0.292 171 T C -0.946 173.817 174.700 0.104 0.000 1.012 171 T CA -0.631 61.516 62.100 0.078 0.000 0.982 171 T CB 1.279 70.192 68.868 0.075 0.000 1.018 171 T HN 0.687 nan 8.240 nan 0.000 0.451 172 L N 4.146 125.468 121.223 0.164 0.000 2.333 172 L HA 0.732 5.070 4.340 -0.002 0.000 0.280 172 L C -1.394 175.650 176.870 0.290 0.000 1.004 172 L CA -0.506 54.459 54.840 0.209 0.000 0.820 172 L CB 0.811 42.983 42.059 0.187 0.000 1.247 172 L HN 0.660 nan 8.230 nan 0.000 0.416 173 I N 4.148 124.860 120.570 0.236 0.000 2.362 173 I HA 0.357 4.526 4.170 -0.002 0.000 0.289 173 I C -0.177 176.095 176.117 0.258 0.000 0.994 173 I CA -0.434 61.029 61.300 0.272 0.000 1.158 173 I CB 2.013 40.132 38.000 0.198 0.000 1.315 173 I HN 0.711 nan 8.210 nan 0.000 0.451 174 T N 2.325 117.075 114.554 0.327 0.000 2.749 174 T HA 0.741 5.090 4.350 -0.002 0.000 0.287 174 T C 0.083 174.913 174.700 0.217 0.000 0.970 174 T CA -0.537 61.710 62.100 0.245 0.000 0.980 174 T CB 1.306 70.343 68.868 0.283 0.000 0.924 174 T HN 1.115 nan 8.240 nan 0.000 0.456 175 G N 1.350 110.217 108.800 0.111 0.000 3.338 175 G HA2 0.412 4.371 3.960 -0.002 0.000 0.686 175 G HA3 0.412 4.371 3.960 -0.002 0.000 0.686 175 G C -0.029 174.867 174.900 -0.006 0.000 1.053 175 G CA -0.519 44.619 45.100 0.062 0.000 0.852 175 G HN 1.610 nan 8.290 nan 0.000 0.545 176 A N 1.981 124.766 122.820 -0.058 0.000 2.911 176 A HA 0.798 5.116 4.320 -0.002 0.000 0.304 176 A C 1.376 178.897 177.584 -0.105 0.000 1.144 176 A CA 1.056 53.022 52.037 -0.118 0.000 0.988 176 A CB -0.147 18.782 19.000 -0.119 0.000 1.141 176 A HN 2.199 nan 8.150 nan 0.000 0.552 177 G N 0.289 109.045 108.800 -0.074 0.000 2.631 177 G HA2 0.352 4.311 3.960 -0.002 0.000 0.271 177 G HA3 0.352 4.311 3.960 -0.002 0.000 0.271 177 G C -1.166 173.677 174.900 -0.095 0.000 1.302 177 G CA -0.784 44.286 45.100 -0.049 0.000 1.002 177 G HN 0.166 nan 8.290 nan 0.000 0.519 178 P HA -0.114 nan 4.420 nan 0.000 0.214 178 P C 2.173 179.390 177.300 -0.139 0.000 1.163 178 P CA 1.003 64.052 63.100 -0.085 0.000 0.889 178 P CB 0.054 31.724 31.700 -0.051 0.000 0.790 179 L N -1.431 119.720 121.223 -0.119 0.000 2.083 179 L HA -0.102 4.237 4.340 -0.002 0.000 0.209 179 L C 2.601 179.149 176.870 -0.536 0.000 1.083 179 L CA 1.801 56.547 54.840 -0.157 0.000 0.752 179 L CB -1.443 40.648 42.059 0.053 0.000 0.899 179 L HN 0.103 nan 8.230 nan 0.000 0.433 180 G N -0.138 108.286 108.800 -0.628 0.000 2.408 180 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.217 180 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.217 180 G C 1.607 176.119 174.900 -0.646 0.000 1.150 180 G CA 0.380 44.868 45.100 -1.020 0.000 0.776 180 G HN 0.234 nan 8.290 nan 0.000 0.542 181 L N -0.157 120.842 121.223 -0.374 0.000 2.131 181 L HA 0.005 4.344 4.340 -0.002 0.000 0.210 181 L C 2.818 179.532 176.870 -0.260 0.000 1.092 181 L CA 0.516 55.195 54.840 -0.268 0.000 0.759 181 L CB -0.296 41.644 42.059 -0.198 0.000 0.903 181 L HN 0.185 nan 8.230 nan 0.000 0.435 182 L N -0.912 120.141 121.223 -0.283 0.000 2.068 182 L HA -0.040 4.298 4.340 -0.002 0.000 0.204 182 L C 2.749 179.478 176.870 -0.234 0.000 1.076 182 L CA 1.138 55.847 54.840 -0.219 0.000 0.753 182 L CB -1.267 40.687 42.059 -0.177 0.000 0.910 182 L HN 0.288 nan 8.230 nan 0.000 0.439 183 G N 1.010 109.581 108.800 -0.381 0.000 2.606 183 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.221 183 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.221 183 G C 1.521 176.297 174.900 -0.208 0.000 1.152 183 G CA 1.403 46.290 45.100 -0.355 0.000 0.765 183 G HN 0.359 nan 8.290 nan 0.000 0.595 184 I N 1.161 121.584 120.570 -0.244 0.000 2.439 184 I HA -0.062 4.107 4.170 -0.002 0.000 0.251 184 I C 3.221 179.282 176.117 -0.094 0.000 1.139 184 I CA 0.695 61.919 61.300 -0.127 0.000 1.438 184 I CB -0.253 37.669 38.000 -0.130 0.000 1.085 184 I HN 0.265 nan 8.210 nan 0.000 0.427 185 A N 0.919 123.668 122.820 -0.118 0.000 1.855 185 A HA -0.134 4.185 4.320 -0.002 0.000 0.215 185 A C 2.445 179.982 177.584 -0.078 0.000 1.191 185 A CA 1.613 53.590 52.037 -0.101 0.000 0.613 185 A CB -0.993 17.932 19.000 -0.125 0.000 0.829 185 A HN 0.190 nan 8.150 nan 0.000 0.442 186 V N 0.081 119.949 119.914 -0.078 0.000 2.324 186 V HA -0.312 3.807 4.120 -0.002 0.000 0.250 186 V C 3.045 179.122 176.094 -0.027 0.000 1.060 186 V CA 2.173 64.442 62.300 -0.052 0.000 1.042 186 V CB -1.321 30.475 31.823 -0.045 0.000 0.650 186 V HN 0.634 nan 8.190 nan 0.000 0.450 187 A N -0.506 122.305 122.820 -0.016 0.000 1.873 187 A HA -0.169 4.150 4.320 -0.002 0.000 0.215 187 A C 2.284 179.875 177.584 0.012 0.000 1.186 187 A CA 1.532 53.575 52.037 0.010 0.000 0.616 187 A CB -0.376 18.641 19.000 0.028 0.000 0.823 187 A HN 0.422 nan 8.150 nan 0.000 0.442 188 K N -0.025 120.376 120.400 0.002 0.000 2.097 188 K HA 0.023 4.342 4.320 -0.002 0.000 0.205 188 K C 2.175 178.775 176.600 -0.001 0.000 1.050 188 K CA 1.231 57.524 56.287 0.010 0.000 0.938 188 K CB -0.712 31.788 32.500 -0.001 0.000 0.718 188 K HN 0.448 nan 8.250 nan 0.000 0.442 189 A N 1.186 123.996 122.820 -0.017 0.000 1.969 189 A HA -0.075 4.244 4.320 -0.002 0.000 0.218 189 A C 2.047 179.626 177.584 -0.009 0.000 1.169 189 A CA 1.509 53.535 52.037 -0.019 0.000 0.635 189 A CB -0.336 18.645 19.000 -0.031 0.000 0.810 189 A HN 0.225 nan 8.150 nan 0.000 0.445 190 S N -1.117 114.580 115.700 -0.005 0.000 2.607 190 S HA 0.331 4.800 4.470 -0.002 0.000 0.224 190 S C 1.367 175.975 174.600 0.014 0.000 0.969 190 S CA 0.783 58.984 58.200 0.002 0.000 0.927 190 S CB -0.179 63.020 63.200 -0.002 0.000 0.772 190 S HN 1.626 nan 8.310 nan 0.000 0.533 191 G N 1.123 109.936 108.800 0.021 0.000 2.141 191 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.242 191 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.242 191 G C 0.150 175.093 174.900 0.072 0.000 0.982 191 G CA -0.174 44.947 45.100 0.035 0.000 0.662 191 G HN 0.870 nan 8.290 nan 0.000 0.527 192 A N -0.374 122.492 122.820 0.077 0.000 2.462 192 A HA 0.663 4.981 4.320 -0.002 0.000 0.243 192 A C -0.371 177.321 177.584 0.180 0.000 1.076 192 A CA 0.648 52.745 52.037 0.100 0.000 0.773 192 A CB 0.587 19.630 19.000 0.071 0.000 1.010 192 A HN 1.696 nan 8.150 nan 0.000 0.493 193 Y N 2.931 123.248 120.300 0.029 0.000 2.376 193 Y HA 0.448 4.996 4.550 -0.002 0.000 0.321 193 Y C -2.805 173.128 175.900 0.055 0.000 1.189 193 Y CA -1.815 56.306 58.100 0.036 0.000 1.069 193 Y CB 1.988 40.461 38.460 0.022 0.000 1.292 193 Y HN 0.557 nan 8.280 nan 0.000 0.430 194 P HA 0.224 nan 4.420 nan 0.000 0.275 194 P C -0.869 176.342 177.300 -0.147 0.000 1.227 194 P CA -0.069 62.647 63.100 -0.640 0.000 0.781 194 P CB 1.590 33.062 31.700 -0.381 0.000 0.906 195 V N 4.778 124.667 119.914 -0.041 0.000 2.432 195 V HA 0.222 4.340 4.120 -0.002 0.000 0.271 195 V C 0.653 176.801 176.094 0.089 0.000 1.046 195 V CA -0.179 62.141 62.300 0.033 0.000 0.945 195 V CB 0.251 32.094 31.823 0.033 0.000 0.992 195 V HN 0.351 nan 8.190 nan 0.000 0.471 196 I N 5.582 126.227 120.570 0.126 0.000 2.378 196 I HA 0.494 4.663 4.170 -0.002 0.000 0.291 196 I C -0.456 175.759 176.117 0.163 0.000 0.992 196 I CA -0.602 60.819 61.300 0.202 0.000 1.154 196 I CB 1.882 39.993 38.000 0.184 0.000 1.315 196 I HN 0.263 nan 8.210 nan 0.000 0.448 197 V N 4.403 124.409 119.914 0.152 0.000 2.495 197 V HA 0.417 4.536 4.120 -0.002 0.000 0.298 197 V C -0.069 176.057 176.094 0.053 0.000 1.031 197 V CA -0.567 61.784 62.300 0.085 0.000 0.871 197 V CB 1.834 33.671 31.823 0.023 0.000 0.988 197 V HN 0.760 nan 8.190 nan 0.000 0.432 198 S N 3.424 119.151 115.700 0.044 0.000 2.498 198 S HA 0.660 5.128 4.470 -0.002 0.000 0.324 198 S C -0.837 173.731 174.600 -0.052 0.000 1.071 198 S CA -0.416 57.775 58.200 -0.015 0.000 1.113 198 S CB 0.716 63.923 63.200 0.012 0.000 0.976 198 S HN 0.869 nan 8.310 nan 0.000 0.462 199 E N 5.747 125.876 120.200 -0.118 0.000 2.291 199 E HA 0.499 4.848 4.350 -0.002 0.000 0.276 199 E C -2.352 174.106 176.600 -0.235 0.000 0.896 199 E CA -1.916 54.394 56.400 -0.149 0.000 0.774 199 E CB 1.786 31.425 29.700 -0.102 0.000 1.227 199 E HN 0.339 nan 8.360 nan 0.000 0.413 200 P HA -0.069 nan 4.420 nan 0.000 0.214 200 P C 0.344 177.542 177.300 -0.169 0.000 1.162 200 P CA 0.414 63.224 63.100 -0.483 0.000 0.874 200 P CB 0.039 31.194 31.700 -0.907 0.000 0.784 201 S N 0.633 116.284 115.700 -0.082 0.000 2.670 201 S HA -0.101 4.368 4.470 -0.002 0.000 0.308 201 S C 1.416 176.027 174.600 0.017 0.000 1.232 201 S CA -0.135 58.075 58.200 0.016 0.000 1.126 201 S CB -0.563 62.674 63.200 0.063 0.000 0.897 201 S HN 0.176 nan 8.310 nan 0.000 0.508 202 E N 4.340 124.569 120.200 0.048 0.000 2.204 202 E HA -0.185 4.164 4.350 -0.002 0.000 0.195 202 E C 1.366 178.013 176.600 0.078 0.000 0.990 202 E CA 1.161 57.587 56.400 0.044 0.000 0.821 202 E CB -0.110 29.623 29.700 0.056 0.000 0.750 202 E HN 0.899 nan 8.360 nan 0.000 0.477 203 F N 1.492 121.433 119.950 -0.015 0.000 2.128 203 F HA 0.007 4.533 4.527 -0.002 0.000 0.295 203 F C 2.195 177.981 175.800 -0.022 0.000 1.100 203 F CA 1.284 59.277 58.000 -0.012 0.000 1.260 203 F CB -0.164 38.837 39.000 0.000 0.000 1.009 203 F HN -0.150 nan 8.300 nan 0.000 0.476 204 R N 0.222 120.646 120.500 -0.126 0.000 2.096 204 R HA -0.121 4.218 4.340 -0.002 0.000 0.235 204 R C 2.320 178.500 176.300 -0.200 0.000 1.127 204 R CA 1.698 57.670 56.100 -0.212 0.000 0.968 204 R CB -0.330 29.942 30.300 -0.046 0.000 0.861 204 R HN 0.347 nan 8.270 nan 0.000 0.440 205 R N 0.723 121.143 120.500 -0.134 0.000 2.092 205 R HA -0.071 4.268 4.340 -0.002 0.000 0.231 205 R C 2.109 178.330 176.300 -0.132 0.000 1.119 205 R CA 1.108 57.137 56.100 -0.118 0.000 0.970 205 R CB -0.182 30.066 30.300 -0.086 0.000 0.864 205 R HN 0.187 nan 8.270 nan 0.000 0.440 206 K N 0.905 121.217 120.400 -0.146 0.000 2.044 206 K HA -0.158 4.160 4.320 -0.002 0.000 0.210 206 K C 2.160 178.644 176.600 -0.193 0.000 1.049 206 K CA 1.415 57.614 56.287 -0.145 0.000 0.927 206 K CB -0.249 32.171 32.500 -0.133 0.000 0.713 206 K HN 0.151 nan 8.250 nan 0.000 0.443 207 L N 0.361 121.401 121.223 -0.305 0.000 2.005 207 L HA -0.189 4.150 4.340 -0.002 0.000 0.207 207 L C 2.678 179.428 176.870 -0.199 0.000 1.072 207 L CA 1.181 55.842 54.840 -0.299 0.000 0.744 207 L CB -0.773 41.033 42.059 -0.421 0.000 0.895 207 L HN 0.253 nan 8.230 nan 0.000 0.433 208 A N 0.237 122.949 122.820 -0.180 0.000 1.903 208 A HA -0.311 4.008 4.320 -0.002 0.000 0.219 208 A C 2.267 179.788 177.584 -0.104 0.000 1.191 208 A CA 2.323 54.281 52.037 -0.132 0.000 0.638 208 A CB -0.528 18.406 19.000 -0.110 0.000 0.823 208 A HN 0.205 nan 8.150 nan 0.000 0.451 209 K N -0.522 119.820 120.400 -0.096 0.000 2.283 209 K HA -0.033 4.286 4.320 -0.002 0.000 0.202 209 K C 1.776 178.329 176.600 -0.078 0.000 1.048 209 K CA 1.607 57.848 56.287 -0.076 0.000 0.948 209 K CB -0.143 32.317 32.500 -0.066 0.000 0.742 209 K HN 0.448 nan 8.250 nan 0.000 0.458 210 K N -1.001 119.343 120.400 -0.094 0.000 2.078 210 K HA 0.087 4.406 4.320 -0.002 0.000 0.203 210 K C 1.700 178.251 176.600 -0.081 0.000 1.043 210 K CA 0.816 57.051 56.287 -0.086 0.000 0.960 210 K CB -0.197 32.244 32.500 -0.099 0.000 0.761 210 K HN -0.152 nan 8.250 nan 0.000 0.448 211 V N -0.105 119.751 119.914 -0.096 0.000 2.363 211 V HA -0.247 3.872 4.120 -0.002 0.000 0.254 211 V C 1.535 177.583 176.094 -0.078 0.000 1.074 211 V CA 2.104 64.348 62.300 -0.094 0.000 1.069 211 V CB -0.763 30.991 31.823 -0.115 0.000 0.659 211 V HN 0.701 nan 8.190 nan 0.000 0.455 212 G N -2.022 106.736 108.800 -0.071 0.000 2.273 212 G HA2 0.117 4.076 3.960 -0.002 0.000 0.162 212 G HA3 0.117 4.076 3.960 -0.002 0.000 0.162 212 G C 0.209 175.080 174.900 -0.048 0.000 1.006 212 G CA -0.076 44.991 45.100 -0.055 0.000 0.704 212 G HN 1.211 nan 8.290 nan 0.000 0.487 213 A N 0.555 123.343 122.820 -0.053 0.000 2.622 213 A HA 0.291 4.610 4.320 -0.002 0.000 0.235 213 A C 1.202 178.744 177.584 -0.070 0.000 1.013 213 A CA 1.444 53.456 52.037 -0.041 0.000 0.765 213 A CB 0.186 19.167 19.000 -0.033 0.000 0.921 213 A HN 0.347 nan 8.150 nan 0.000 0.506 214 D N 0.009 120.351 120.400 -0.098 0.000 2.327 214 D HA 0.134 4.773 4.640 -0.002 0.000 0.205 214 D C -0.659 175.262 176.300 -0.632 0.000 0.989 214 D CA 1.338 55.155 54.000 -0.304 0.000 0.873 214 D CB 0.217 40.818 40.800 -0.332 0.000 0.955 214 D HN 0.631 nan 8.370 nan 0.000 0.515 215 Y N -0.206 120.128 120.300 0.057 0.000 2.513 215 Y HA 0.308 4.857 4.550 -0.002 0.000 0.340 215 Y C -0.417 175.572 175.900 0.148 0.000 1.055 215 Y CA -1.418 56.776 58.100 0.157 0.000 1.020 215 Y CB 2.042 40.636 38.460 0.224 0.000 1.301 215 Y HN -0.320 nan 8.280 nan 0.000 0.453 216 V N 0.470 120.536 119.914 0.253 0.000 2.638 216 V HA 0.902 5.021 4.120 -0.002 0.000 0.306 216 V C -1.505 174.490 176.094 -0.166 0.000 1.052 216 V CA -0.829 61.502 62.300 0.053 0.000 0.885 216 V CB 1.301 33.115 31.823 -0.014 0.000 0.999 216 V HN 0.624 nan 8.190 nan 0.000 0.424 217 V N 3.262 122.997 119.914 -0.298 0.000 2.769 217 V HA 0.654 4.773 4.120 -0.002 0.000 0.312 217 V C -0.683 175.222 176.094 -0.315 0.000 1.061 217 V CA -0.529 61.409 62.300 -0.603 0.000 0.931 217 V CB 2.082 33.342 31.823 -0.939 0.000 1.010 217 V HN 1.121 nan 8.190 nan 0.000 0.433 218 N N 7.569 126.095 118.700 -0.290 0.000 2.500 218 N HA 0.451 5.190 4.740 -0.002 0.000 0.236 218 N C -1.573 173.838 175.510 -0.166 0.000 1.022 218 N CA -2.238 50.691 53.050 -0.201 0.000 0.935 218 N CB 1.809 40.214 38.487 -0.137 0.000 1.147 218 N HN 0.426 nan 8.380 nan 0.000 0.512 219 P HA -0.133 nan 4.420 nan 0.000 0.214 219 P C 1.160 178.541 177.300 0.134 0.000 1.163 219 P CA 1.066 64.124 63.100 -0.070 0.000 0.883 219 P CB -0.076 31.555 31.700 -0.114 0.000 0.788 220 F N 0.737 120.678 119.950 -0.014 0.000 2.354 220 F HA -0.159 4.367 4.527 -0.002 0.000 0.300 220 F C 2.195 177.985 175.800 -0.017 0.000 1.052 220 F CA 1.285 59.279 58.000 -0.009 0.000 1.425 220 F CB -1.585 37.414 39.000 -0.001 0.000 1.095 220 F HN 0.194 nan 8.300 nan 0.000 0.560 221 E N -0.059 120.225 120.200 0.140 0.000 2.485 221 E HA 0.103 4.452 4.350 -0.002 0.000 0.213 221 E C 0.220 176.834 176.600 0.023 0.000 0.923 221 E CA 0.099 56.537 56.400 0.064 0.000 1.054 221 E CB 0.656 30.372 29.700 0.028 0.000 1.077 221 E HN 0.390 nan 8.360 nan 0.000 0.509 222 E N 0.035 120.238 120.200 0.006 0.000 2.388 222 E HA 0.139 4.487 4.350 -0.002 0.000 0.281 222 E C -1.769 174.833 176.600 0.004 0.000 1.046 222 E CA -0.892 55.504 56.400 -0.007 0.000 0.825 222 E CB 0.878 30.543 29.700 -0.058 0.000 1.243 222 E HN -0.012 nan 8.360 nan 0.000 0.438 223 D N 3.992 124.414 120.400 0.037 0.000 2.325 223 D HA 0.194 4.833 4.640 -0.002 0.000 0.251 223 D C -1.464 174.877 176.300 0.068 0.000 1.196 223 D CA -2.378 51.651 54.000 0.047 0.000 0.866 223 D CB 1.609 42.436 40.800 0.045 0.000 1.101 223 D HN 0.248 nan 8.370 nan 0.000 0.476 224 P HA -0.134 nan 4.420 nan 0.000 0.217 224 P C 1.547 178.906 177.300 0.099 0.000 1.151 224 P CA 0.437 63.580 63.100 0.071 0.000 0.828 224 P CB 0.297 32.009 31.700 0.020 0.000 0.788 225 V N 1.223 121.159 119.914 0.035 0.000 2.287 225 V HA -0.237 3.881 4.120 -0.002 0.000 0.248 225 V C 2.777 178.880 176.094 0.016 0.000 1.053 225 V CA 2.416 64.717 62.300 0.001 0.000 1.027 225 V CB -1.363 30.443 31.823 -0.028 0.000 0.646 225 V HN 0.136 nan 8.190 nan 0.000 0.447 226 K N 0.104 120.529 120.400 0.042 0.000 2.148 226 K HA -0.150 4.168 4.320 -0.002 0.000 0.204 226 K C 1.889 178.518 176.600 0.048 0.000 1.050 226 K CA 1.430 57.737 56.287 0.033 0.000 0.942 226 K CB -0.550 31.976 32.500 0.044 0.000 0.724 226 K HN 0.339 nan 8.250 nan 0.000 0.446 227 F N 0.310 120.223 119.950 -0.062 0.000 2.075 227 F HA -0.181 4.344 4.527 -0.003 0.000 0.297 227 F C 1.822 177.547 175.800 -0.124 0.000 1.113 227 F CA 1.469 59.418 58.000 -0.085 0.000 1.218 227 F CB -0.563 38.398 39.000 -0.065 0.000 0.984 227 F HN -0.146 nan 8.300 nan 0.000 0.472 228 V N 0.799 120.656 119.914 -0.096 0.000 2.252 228 V HA -0.402 3.716 4.120 -0.002 0.000 0.249 228 V C 2.515 178.489 176.094 -0.201 0.000 1.056 228 V CA 2.234 64.433 62.300 -0.168 0.000 1.022 228 V CB -0.667 31.124 31.823 -0.053 0.000 0.641 228 V HN 0.344 nan 8.190 nan 0.000 0.445 229 M N -0.403 119.118 119.600 -0.132 0.000 2.149 229 M HA -0.183 4.296 4.480 -0.002 0.000 0.261 229 M C 1.942 178.145 176.300 -0.161 0.000 1.064 229 M CA 1.636 56.864 55.300 -0.120 0.000 1.102 229 M CB -1.563 30.992 32.600 -0.075 0.000 1.369 229 M HN 0.395 nan 8.290 nan 0.000 0.408 230 D N 0.688 120.963 120.400 -0.209 0.000 2.123 230 D HA -0.115 4.524 4.640 -0.002 0.000 0.196 230 D C 2.156 178.257 176.300 -0.332 0.000 0.992 230 D CA 1.363 55.211 54.000 -0.254 0.000 0.833 230 D CB -0.270 40.347 40.800 -0.305 0.000 0.954 230 D HN 0.399 nan 8.370 nan 0.000 0.455 231 I N 0.685 120.974 120.570 -0.468 0.000 2.235 231 I HA -0.154 4.014 4.170 -0.002 0.000 0.241 231 I C 2.099 178.044 176.117 -0.288 0.000 1.085 231 I CA 1.251 62.249 61.300 -0.504 0.000 1.378 231 I CB -0.435 37.089 38.000 -0.793 0.000 1.076 231 I HN -0.032 nan 8.210 nan 0.000 0.415 232 T N -1.894 112.522 114.554 -0.230 0.000 3.584 232 T HA -0.067 4.282 4.350 -0.002 0.000 0.252 232 T C 0.502 175.141 174.700 -0.103 0.000 1.103 232 T CA -0.122 61.895 62.100 -0.139 0.000 0.977 232 T CB -1.051 67.752 68.868 -0.108 0.000 1.044 232 T HN 0.288 nan 8.240 nan 0.000 0.589 233 D N 1.584 121.916 120.400 -0.113 0.000 2.764 233 D HA -0.241 4.398 4.640 -0.002 0.000 0.223 233 D C 1.340 177.601 176.300 -0.065 0.000 1.207 233 D CA 1.529 55.479 54.000 -0.083 0.000 0.614 233 D CB -1.393 39.372 40.800 -0.058 0.000 1.007 233 D HN 0.941 nan 8.370 nan 0.000 0.407 234 G N -0.700 108.058 108.800 -0.071 0.000 2.241 234 G HA2 -0.377 3.581 3.960 -0.002 0.000 0.244 234 G HA3 -0.377 3.581 3.960 -0.002 0.000 0.244 234 G C 1.186 176.059 174.900 -0.044 0.000 0.998 234 G CA 0.674 45.743 45.100 -0.053 0.000 0.621 234 G HN 0.793 nan 8.290 nan 0.000 0.519 235 A N 0.345 123.138 122.820 -0.045 0.000 2.014 235 A HA 0.533 4.852 4.320 -0.002 0.000 0.218 235 A C 2.502 180.068 177.584 -0.031 0.000 1.163 235 A CA 2.226 54.244 52.037 -0.032 0.000 0.652 235 A CB -0.652 18.332 19.000 -0.025 0.000 0.808 235 A HN 2.707 nan 8.150 nan 0.000 0.449 236 G N -1.839 106.933 108.800 -0.046 0.000 2.760 236 G HA2 0.086 4.045 3.960 -0.002 0.000 0.246 236 G HA3 0.086 4.045 3.960 -0.002 0.000 0.246 236 G C -0.093 174.788 174.900 -0.030 0.000 1.359 236 G CA -0.106 44.968 45.100 -0.043 0.000 0.861 236 G HN 1.677 nan 8.290 nan 0.000 0.541 237 V N -2.402 117.504 119.914 -0.013 0.000 2.539 237 V HA 0.717 4.836 4.120 -0.002 0.000 0.292 237 V C 1.349 177.465 176.094 0.038 0.000 1.045 237 V CA 0.128 62.435 62.300 0.011 0.000 0.945 237 V CB 1.776 33.620 31.823 0.034 0.000 0.993 237 V HN 0.796 nan 8.190 nan 0.000 0.464 238 E N 1.963 122.186 120.200 0.038 0.000 2.153 238 E HA -0.013 4.336 4.350 -0.002 0.000 0.194 238 E C 0.219 176.863 176.600 0.073 0.000 0.988 238 E CA 1.046 57.475 56.400 0.049 0.000 0.811 238 E CB 0.396 30.122 29.700 0.043 0.000 0.746 238 E HN 0.646 nan 8.360 nan 0.000 0.466 239 V N 1.390 121.358 119.914 0.090 0.000 2.577 239 V HA 0.267 4.386 4.120 -0.002 0.000 0.303 239 V C -0.963 175.245 176.094 0.190 0.000 1.042 239 V CA -0.869 61.496 62.300 0.109 0.000 0.872 239 V CB 1.697 33.561 31.823 0.068 0.000 0.998 239 V HN 0.021 nan 8.190 nan 0.000 0.423 240 F N 6.764 126.729 119.950 0.024 0.000 2.507 240 F HA 0.762 5.288 4.527 -0.002 0.000 0.328 240 F C -1.190 174.616 175.800 0.010 0.000 1.136 240 F CA -1.164 56.851 58.000 0.025 0.000 0.930 240 F CB 1.315 40.326 39.000 0.019 0.000 1.166 240 F HN 0.346 nan 8.300 nan 0.000 0.436 241 L N 5.805 126.821 121.223 -0.345 0.000 2.298 241 L HA 0.471 4.810 4.340 -0.002 0.000 0.284 241 L C -0.174 176.395 176.870 -0.502 0.000 1.013 241 L CA -0.727 53.834 54.840 -0.466 0.000 0.824 241 L CB 1.372 43.373 42.059 -0.097 0.000 1.221 241 L HN 0.496 nan 8.230 nan 0.000 0.418 242 E N 2.554 122.314 120.200 -0.734 0.000 2.014 242 E HA 0.207 4.556 4.350 -0.002 0.000 0.275 242 E C -0.340 176.005 176.600 -0.425 0.000 0.997 242 E CA -0.073 56.080 56.400 -0.412 0.000 0.804 242 E CB 0.823 30.344 29.700 -0.299 0.000 1.090 242 E HN 0.448 nan 8.360 nan 0.000 0.401 243 F N 0.904 120.805 119.950 -0.082 0.000 2.343 243 F HA -0.104 4.422 4.527 -0.002 0.000 0.286 243 F C 2.503 178.245 175.800 -0.098 0.000 1.057 243 F CA 0.883 58.831 58.000 -0.086 0.000 1.365 243 F CB -0.383 38.579 39.000 -0.062 0.000 1.114 243 F HN 0.430 nan 8.300 nan 0.000 0.545 244 S N 0.120 115.879 115.700 0.098 0.000 2.374 244 S HA -0.113 4.356 4.470 -0.002 0.000 0.227 244 S C 2.096 176.640 174.600 -0.092 0.000 1.037 244 S CA 1.194 59.410 58.200 0.026 0.000 1.024 244 S CB -1.342 61.895 63.200 0.063 0.000 0.861 244 S HN 0.684 nan 8.310 nan 0.000 0.456 245 G N 1.232 109.856 108.800 -0.293 0.000 2.168 245 G HA2 -0.115 3.844 3.960 -0.002 0.000 0.257 245 G HA3 -0.115 3.844 3.960 -0.002 0.000 0.257 245 G C 0.140 174.990 174.900 -0.084 0.000 0.997 245 G CA 0.298 45.040 45.100 -0.597 0.000 0.708 245 G HN 1.496 nan 8.290 nan 0.000 0.520 246 A N 0.144 123.044 122.820 0.133 0.000 2.302 246 A HA 0.735 5.054 4.320 -0.002 0.000 0.295 246 A C -0.220 177.598 177.584 0.391 0.000 1.235 246 A CA -0.647 51.534 52.037 0.239 0.000 0.876 246 A CB 0.824 19.935 19.000 0.184 0.000 1.133 246 A HN 0.091 nan 8.150 nan 0.000 0.533 247 P HA -0.242 nan 4.420 nan 0.000 0.217 247 P C 1.467 178.846 177.300 0.133 0.000 1.158 247 P CA 1.671 64.882 63.100 0.185 0.000 0.887 247 P CB 0.257 32.018 31.700 0.101 0.000 0.792 248 K N -0.789 119.695 120.400 0.140 0.000 2.280 248 K HA -0.067 4.252 4.320 -0.002 0.000 0.202 248 K C 1.827 178.493 176.600 0.110 0.000 1.047 248 K CA 1.372 57.725 56.287 0.110 0.000 0.942 248 K CB -0.679 31.899 32.500 0.129 0.000 0.739 248 K HN 0.013 nan 8.250 nan 0.000 0.457 249 A N -0.014 122.906 122.820 0.165 0.000 1.984 249 A HA 0.027 4.345 4.320 -0.002 0.000 0.214 249 A C 1.836 179.535 177.584 0.191 0.000 1.173 249 A CA 0.534 52.665 52.037 0.157 0.000 0.673 249 A CB -0.482 18.633 19.000 0.191 0.000 0.830 249 A HN 0.290 nan 8.150 nan 0.000 0.453 250 L N 0.616 122.009 121.223 0.283 0.000 1.951 250 L HA -0.271 4.068 4.340 -0.002 0.000 0.222 250 L C 2.274 179.161 176.870 0.028 0.000 1.078 250 L CA 2.889 57.877 54.840 0.246 0.000 0.778 250 L CB -0.918 41.191 42.059 0.083 0.000 0.893 250 L HN 0.630 nan 8.230 nan 0.000 0.436 251 E N -1.022 119.164 120.200 -0.023 0.000 2.095 251 E HA -0.373 3.975 4.350 -0.002 0.000 0.212 251 E C 2.102 178.634 176.600 -0.112 0.000 1.044 251 E CA 2.412 58.770 56.400 -0.070 0.000 0.857 251 E CB -0.286 29.389 29.700 -0.042 0.000 0.764 251 E HN 0.717 nan 8.360 nan 0.000 0.462 252 Q N -0.862 118.882 119.800 -0.093 0.000 2.084 252 Q HA -0.120 4.219 4.340 -0.002 0.000 0.202 252 Q C 2.242 178.067 176.000 -0.291 0.000 0.978 252 Q CA 1.283 57.009 55.803 -0.129 0.000 0.844 252 Q CB -0.223 28.479 28.738 -0.061 0.000 0.898 252 Q HN 0.449 nan 8.270 nan 0.000 0.426 253 G N 0.627 109.091 108.800 -0.560 0.000 2.403 253 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.216 253 G HA3 -0.168 3.791 3.960 -0.002 0.000 0.216 253 G C 1.372 175.689 174.900 -0.972 0.000 1.154 253 G CA 0.208 44.527 45.100 -1.301 0.000 0.784 253 G HN 0.165 nan 8.290 nan 0.000 0.538 254 L N -0.169 120.722 121.223 -0.554 0.000 2.191 254 L HA -0.049 4.289 4.340 -0.002 0.000 0.212 254 L C 2.822 179.582 176.870 -0.184 0.000 1.103 254 L CA 1.085 55.785 54.840 -0.234 0.000 0.769 254 L CB -0.156 41.826 42.059 -0.128 0.000 0.908 254 L HN 0.220 nan 8.230 nan 0.000 0.438 255 K N -0.418 119.867 120.400 -0.192 0.000 2.243 255 K HA 0.053 4.372 4.320 -0.002 0.000 0.201 255 K C 2.034 178.564 176.600 -0.117 0.000 1.051 255 K CA 0.912 57.126 56.287 -0.121 0.000 0.970 255 K CB 0.040 32.484 32.500 -0.094 0.000 0.755 255 K HN 0.209 nan 8.250 nan 0.000 0.465 256 A N 1.301 124.016 122.820 -0.174 0.000 2.132 256 A HA 0.039 4.358 4.320 -0.002 0.000 0.213 256 A C 0.997 178.524 177.584 -0.096 0.000 1.154 256 A CA -0.044 51.916 52.037 -0.130 0.000 0.753 256 A CB 0.067 18.990 19.000 -0.127 0.000 0.826 256 A HN 0.111 nan 8.150 nan 0.000 0.469 257 V N 0.564 120.419 119.914 -0.098 0.000 2.843 257 V HA 0.265 4.384 4.120 -0.002 0.000 0.305 257 V C 0.794 176.885 176.094 -0.004 0.000 1.065 257 V CA 0.285 62.578 62.300 -0.012 0.000 1.116 257 V CB 1.087 32.947 31.823 0.062 0.000 0.968 257 V HN 0.400 nan 8.190 nan 0.000 0.487 258 T N 7.357 121.919 114.554 0.013 0.000 2.898 258 T HA 0.355 4.704 4.350 -0.002 0.000 0.301 258 T C -2.525 172.188 174.700 0.021 0.000 1.049 258 T CA -1.053 61.053 62.100 0.011 0.000 1.095 258 T CB 1.075 69.950 68.868 0.011 0.000 0.976 258 T HN 0.714 nan 8.240 nan 0.000 0.539 259 P HA 0.210 nan 4.420 nan 0.000 0.266 259 P C 0.769 178.088 177.300 0.032 0.000 1.195 259 P CA 0.616 63.734 63.100 0.031 0.000 0.768 259 P CB 0.248 31.966 31.700 0.031 0.000 0.838 260 G N 1.637 110.459 108.800 0.037 0.000 2.168 260 G HA2 -0.197 3.761 3.960 -0.002 0.000 0.263 260 G HA3 -0.197 3.761 3.960 -0.002 0.000 0.263 260 G C 0.680 175.605 174.900 0.042 0.000 0.977 260 G CA 0.070 45.192 45.100 0.037 0.000 0.659 260 G HN 0.883 nan 8.290 nan 0.000 0.533 261 G N -1.039 107.789 108.800 0.046 0.000 2.553 261 G HA2 0.562 4.521 3.960 -0.002 0.000 0.278 261 G HA3 0.562 4.521 3.960 -0.002 0.000 0.278 261 G C 0.065 175.009 174.900 0.073 0.000 1.349 261 G CA 0.107 45.243 45.100 0.059 0.000 1.037 261 G HN 0.562 nan 8.290 nan 0.000 0.508 262 R N -1.301 119.255 120.500 0.092 0.000 2.686 262 R HA 0.545 4.883 4.340 -0.002 0.000 0.283 262 R C -1.934 174.434 176.300 0.113 0.000 0.978 262 R CA -0.420 55.744 56.100 0.108 0.000 0.897 262 R CB 2.097 32.460 30.300 0.106 0.000 1.192 262 R HN 0.317 nan 8.270 nan 0.000 0.457 263 V N 2.135 122.114 119.914 0.108 0.000 2.588 263 V HA 0.448 4.566 4.120 -0.002 0.000 0.304 263 V C -0.562 175.524 176.094 -0.013 0.000 1.042 263 V CA -0.706 61.610 62.300 0.026 0.000 0.877 263 V CB 2.251 34.121 31.823 0.079 0.000 0.996 263 V HN 0.796 nan 8.190 nan 0.000 0.425 264 S N 5.405 120.986 115.700 -0.200 0.000 2.530 264 S HA 0.611 5.080 4.470 -0.002 0.000 0.322 264 S C -0.562 173.820 174.600 -0.362 0.000 1.085 264 S CA -0.488 57.586 58.200 -0.210 0.000 1.096 264 S CB 0.989 64.047 63.200 -0.237 0.000 0.988 264 S HN 0.531 nan 8.310 nan 0.000 0.466 265 L N 4.449 125.540 121.223 -0.220 0.000 2.272 265 L HA 0.372 4.711 4.340 -0.002 0.000 0.284 265 L C 0.312 177.066 176.870 -0.194 0.000 1.045 265 L CA -0.235 54.498 54.840 -0.179 0.000 0.842 265 L CB 1.029 43.086 42.059 -0.003 0.000 1.224 265 L HN 0.606 nan 8.230 nan 0.000 0.430 266 L N 2.671 123.694 121.223 -0.334 0.000 2.519 266 L HA 0.449 4.788 4.340 -0.002 0.000 0.194 266 L C 1.467 178.185 176.870 -0.253 0.000 1.072 266 L CA 0.604 55.265 54.840 -0.298 0.000 0.845 266 L CB 0.013 41.801 42.059 -0.453 0.000 1.138 266 L HN 0.486 nan 8.230 nan 0.000 0.487 267 G N 1.553 110.167 108.800 -0.310 0.000 2.287 267 G HA2 0.220 4.178 3.960 -0.002 0.000 0.235 267 G HA3 0.220 4.178 3.960 -0.002 0.000 0.235 267 G C -0.525 174.036 174.900 -0.565 0.000 1.258 267 G CA -0.118 44.772 45.100 -0.350 0.000 0.884 267 G HN 0.245 nan 8.290 nan 0.000 0.518 268 L N 1.328 122.294 121.223 -0.428 0.000 2.307 268 L HA 0.457 4.796 4.340 -0.002 0.000 0.282 268 L C -0.152 176.459 176.870 -0.432 0.000 1.051 268 L CA -0.680 53.946 54.840 -0.358 0.000 0.804 268 L CB 1.220 43.192 42.059 -0.145 0.000 1.197 268 L HN 0.378 nan 8.230 nan 0.000 0.431 269 F N 2.255 122.211 119.950 0.011 0.000 2.399 269 F HA 0.361 4.887 4.527 -0.002 0.000 0.328 269 F C -0.951 174.861 175.800 0.020 0.000 1.084 269 F CA -1.245 56.768 58.000 0.023 0.000 1.053 269 F CB 0.373 39.388 39.000 0.025 0.000 1.209 269 F HN 0.412 nan 8.300 nan 0.000 0.502 270 P HA 0.005 nan 4.420 nan 0.000 0.227 270 P C -0.736 176.628 177.300 0.106 0.000 1.161 270 P CA 0.825 63.995 63.100 0.117 0.000 0.788 270 P CB 0.321 32.082 31.700 0.102 0.000 0.822 271 R N -1.147 119.433 120.500 0.134 0.000 2.710 271 R HA 0.386 4.725 4.340 -0.002 0.000 0.270 271 R C -0.903 175.440 176.300 0.073 0.000 1.021 271 R CA -0.953 55.198 56.100 0.085 0.000 0.889 271 R CB 0.869 31.205 30.300 0.060 0.000 1.243 271 R HN -0.199 nan 8.270 nan 0.000 0.464 272 E N 1.075 121.296 120.200 0.034 0.000 2.760 272 E HA -0.028 4.320 4.350 -0.002 0.000 0.268 272 E C -0.302 176.273 176.600 -0.041 0.000 0.935 272 E CA 0.516 56.913 56.400 -0.006 0.000 0.960 272 E CB 0.497 30.197 29.700 0.000 0.000 0.931 272 E HN 0.228 nan 8.360 nan 0.000 0.483 273 V N 2.768 122.623 119.914 -0.100 0.000 2.919 273 V HA 0.272 4.390 4.120 -0.002 0.000 0.316 273 V C 0.164 176.221 176.094 -0.062 0.000 1.077 273 V CA -0.713 61.509 62.300 -0.130 0.000 0.977 273 V CB 2.363 33.988 31.823 -0.330 0.000 1.039 273 V HN 0.646 nan 8.190 nan 0.000 0.441 274 T N 4.715 119.243 114.554 -0.043 0.000 2.772 274 T HA 0.597 4.945 4.350 -0.002 0.000 0.288 274 T C -0.688 174.009 174.700 -0.006 0.000 0.994 274 T CA -0.135 61.964 62.100 -0.002 0.000 0.951 274 T CB 0.243 69.111 68.868 0.000 0.000 0.933 274 T HN 0.255 nan 8.240 nan 0.000 0.447 275 I N 3.001 123.601 120.570 0.051 0.000 2.498 275 I HA 0.270 4.439 4.170 -0.002 0.000 0.290 275 I C 0.010 176.154 176.117 0.044 0.000 1.032 275 I CA -1.026 60.262 61.300 -0.020 0.000 1.073 275 I CB 1.913 39.812 38.000 -0.168 0.000 1.251 275 I HN 0.575 nan 8.210 nan 0.000 0.426 276 D N 5.386 125.768 120.400 -0.030 0.000 2.455 276 D HA 0.104 4.742 4.640 -0.002 0.000 0.234 276 D C 1.034 177.300 176.300 -0.057 0.000 1.224 276 D CA 0.116 54.115 54.000 -0.002 0.000 0.999 276 D CB 0.038 40.828 40.800 -0.015 0.000 1.072 276 D HN 0.293 nan 8.370 nan 0.000 0.514 277 F N 1.906 121.799 119.950 -0.096 0.000 2.087 277 F HA -0.276 4.250 4.527 -0.002 0.000 0.299 277 F C 2.130 177.807 175.800 -0.204 0.000 1.100 277 F CA 1.100 59.025 58.000 -0.126 0.000 1.226 277 F CB -0.207 38.722 39.000 -0.120 0.000 0.983 277 F HN 0.354 nan 8.300 nan 0.000 0.479 278 N N 0.086 118.720 118.700 -0.110 0.000 2.058 278 N HA -0.174 4.565 4.740 -0.002 0.000 0.191 278 N C 1.511 176.751 175.510 -0.452 0.000 1.037 278 N CA 1.416 54.187 53.050 -0.464 0.000 0.848 278 N CB -0.663 37.593 38.487 -0.386 0.000 1.021 278 N HN 0.282 nan 8.380 nan 0.000 0.422 279 N N 0.199 118.817 118.700 -0.138 0.000 2.376 279 N HA 0.092 4.831 4.740 -0.002 0.000 0.177 279 N C 1.516 177.032 175.510 0.010 0.000 1.024 279 N CA 0.391 53.468 53.050 0.045 0.000 0.893 279 N CB 0.354 38.895 38.487 0.089 0.000 0.980 279 N HN 0.255 nan 8.380 nan 0.000 0.439 280 L N -0.218 120.958 121.223 -0.080 0.000 2.470 280 L HA 0.242 4.581 4.340 -0.002 0.000 0.219 280 L C 1.923 178.720 176.870 -0.122 0.000 1.071 280 L CA 0.292 55.071 54.840 -0.102 0.000 0.850 280 L CB 0.262 42.228 42.059 -0.155 0.000 1.040 280 L HN 0.049 nan 8.230 nan 0.000 0.475 281 I N -2.201 118.276 120.570 -0.155 0.000 4.033 281 I HA 0.103 4.272 4.170 -0.002 0.000 0.296 281 I C 1.972 178.058 176.117 -0.052 0.000 1.210 281 I CA 0.541 61.774 61.300 -0.111 0.000 1.341 281 I CB 0.338 38.236 38.000 -0.169 0.000 1.369 281 I HN -0.095 nan 8.210 nan 0.000 0.453 282 I N 1.003 121.518 120.570 -0.091 0.000 2.094 282 I HA -0.148 4.021 4.170 -0.002 0.000 0.234 282 I C 2.123 178.219 176.117 -0.034 0.000 1.063 282 I CA 1.545 62.780 61.300 -0.108 0.000 1.328 282 I CB -0.678 37.180 38.000 -0.236 0.000 1.058 282 I HN 0.125 nan 8.210 nan 0.000 0.400 283 F N 1.274 121.236 119.950 0.020 0.000 2.307 283 F HA -0.134 4.391 4.527 -0.002 0.000 0.301 283 F C 2.154 177.955 175.800 0.003 0.000 1.076 283 F CA 1.063 59.069 58.000 0.009 0.000 1.383 283 F CB -1.067 37.936 39.000 0.006 0.000 1.055 283 F HN 0.010 nan 8.300 nan 0.000 0.526 284 K N 0.088 120.574 120.400 0.144 0.000 2.404 284 K HA 0.384 4.702 4.320 -0.002 0.000 0.194 284 K C 0.876 177.514 176.600 0.062 0.000 1.023 284 K CA 0.489 56.827 56.287 0.086 0.000 1.094 284 K CB -0.088 32.440 32.500 0.046 0.000 0.841 284 K HN 0.085 nan 8.250 nan 0.000 0.523 285 A N 1.684 124.543 122.820 0.065 0.000 2.415 285 A HA -0.192 4.127 4.320 -0.002 0.000 0.292 285 A C 0.012 177.614 177.584 0.030 0.000 1.452 285 A CA 0.474 52.539 52.037 0.047 0.000 0.750 285 A CB -2.152 16.880 19.000 0.053 0.000 1.099 285 A HN 0.296 nan 8.150 nan 0.000 0.391 286 L N -0.285 120.949 121.223 0.018 0.000 2.436 286 L HA 0.406 4.745 4.340 -0.002 0.000 0.265 286 L C 0.948 177.818 176.870 -0.001 0.000 1.168 286 L CA -0.047 54.802 54.840 0.015 0.000 0.815 286 L CB 0.921 42.988 42.059 0.012 0.000 1.109 286 L HN 0.659 nan 8.230 nan 0.000 0.462 287 E N 2.003 122.205 120.200 0.002 0.000 2.114 287 E HA 0.428 4.776 4.350 -0.002 0.000 0.266 287 E C -1.641 174.913 176.600 -0.076 0.000 0.896 287 E CA -0.562 55.806 56.400 -0.052 0.000 0.750 287 E CB 1.561 31.259 29.700 -0.003 0.000 1.121 287 E HN 0.308 nan 8.360 nan 0.000 0.413 288 V N 4.812 124.632 119.914 -0.156 0.000 2.448 288 V HA 0.305 4.424 4.120 -0.002 0.000 0.295 288 V C -0.905 175.060 176.094 -0.216 0.000 1.025 288 V CA -0.791 61.451 62.300 -0.096 0.000 0.859 288 V CB 1.426 33.225 31.823 -0.040 0.000 0.988 288 V HN 0.706 nan 8.190 nan 0.000 0.431 289 H N 1.985 121.040 119.070 -0.026 0.000 2.481 289 H HA 0.622 5.177 4.556 -0.002 0.000 0.333 289 H C 0.527 175.834 175.328 -0.035 0.000 1.066 289 H CA 0.016 56.051 56.048 -0.022 0.000 1.209 289 H CB 1.758 31.501 29.762 -0.033 0.000 1.445 289 H HN 0.869 nan 8.280 nan 0.000 0.488 290 G N 3.470 112.334 108.800 0.108 0.000 2.339 290 G HA2 0.430 4.389 3.960 -0.002 0.000 0.287 290 G HA3 0.430 4.389 3.960 -0.002 0.000 0.287 290 G C -0.627 174.319 174.900 0.078 0.000 1.163 290 G CA -0.408 44.731 45.100 0.066 0.000 0.872 290 G HN 0.490 nan 8.290 nan 0.000 0.464 291 I N 1.708 122.292 120.570 0.023 0.000 2.418 291 I HA 0.466 4.634 4.170 -0.002 0.000 0.287 291 I C -0.016 176.109 176.117 0.014 0.000 1.008 291 I CA -0.460 60.853 61.300 0.021 0.000 1.104 291 I CB 1.275 39.238 38.000 -0.063 0.000 1.264 291 I HN 0.418 nan 8.210 nan 0.000 0.438 292 T N 3.278 117.872 114.554 0.067 0.000 2.900 292 T HA 0.730 5.079 4.350 -0.002 0.000 0.303 292 T C 0.062 174.804 174.700 0.071 0.000 1.142 292 T CA 0.660 62.778 62.100 0.030 0.000 1.007 292 T CB 1.799 70.657 68.868 -0.016 0.000 1.156 292 T HN 1.203 nan 8.240 nan 0.000 0.490 293 G N 2.970 111.799 108.800 0.049 0.000 2.601 293 G HA2 -0.123 3.836 3.960 -0.002 0.000 0.252 293 G HA3 -0.123 3.836 3.960 -0.002 0.000 0.252 293 G C -0.833 174.138 174.900 0.119 0.000 1.294 293 G CA -0.029 45.134 45.100 0.106 0.000 0.912 293 G HN 0.904 nan 8.290 nan 0.000 0.574 294 R N -1.015 119.561 120.500 0.128 0.000 2.584 294 R HA 0.416 4.755 4.340 -0.002 0.000 0.276 294 R C -1.150 175.173 176.300 0.038 0.000 1.046 294 R CA -0.935 55.198 56.100 0.055 0.000 0.906 294 R CB 1.323 31.617 30.300 -0.010 0.000 1.215 294 R HN 0.673 nan 8.270 nan 0.000 0.449 295 H N 2.353 121.381 119.070 -0.070 0.000 3.026 295 H HA 0.071 4.626 4.556 -0.002 0.000 0.289 295 H C -0.320 175.013 175.328 0.009 0.000 1.022 295 H CA 0.067 56.107 56.048 -0.013 0.000 1.477 295 H CB 0.379 30.098 29.762 -0.072 0.000 1.510 295 H HN 0.051 nan 8.280 nan 0.000 0.535 296 L N 4.536 125.759 121.223 0.000 0.000 2.295 296 L HA 0.069 4.407 4.340 -0.002 0.000 0.288 296 L C -0.275 176.516 176.870 -0.132 0.000 1.079 296 L CA 0.213 54.739 54.840 -0.523 0.000 0.830 296 L CB -0.097 41.345 42.059 -1.028 0.000 1.200 296 L HN 0.793 nan 8.230 nan 0.000 0.438 297 W N 0.662 122.119 121.300 0.261 0.000 2.467 297 W HA 0.241 4.900 4.660 -0.002 0.000 0.369 297 W C 1.422 178.189 176.519 0.413 0.000 0.938 297 W CA -0.308 57.205 57.345 0.280 0.000 1.845 297 W CB 0.291 29.917 29.460 0.277 0.000 1.167 297 W HN 0.505 nan 8.180 nan 0.000 0.558 298 E N -0.160 120.352 120.200 0.520 0.000 2.169 298 E HA -0.240 4.109 4.350 -0.002 0.000 0.202 298 E C 1.906 178.678 176.600 0.286 0.000 1.016 298 E CA 2.503 59.142 56.400 0.399 0.000 0.817 298 E CB -0.495 29.321 29.700 0.193 0.000 0.736 298 E HN 0.045 nan 8.360 nan 0.000 0.462 299 T N -0.905 113.761 114.554 0.186 0.000 2.942 299 T HA -0.079 4.270 4.350 -0.002 0.000 0.265 299 T C 1.157 175.799 174.700 -0.097 0.000 1.062 299 T CA 0.791 62.888 62.100 -0.006 0.000 1.139 299 T CB -0.287 68.520 68.868 -0.101 0.000 0.883 299 T HN 0.304 nan 8.240 nan 0.000 0.468 300 W N 0.431 121.586 121.300 -0.242 0.000 2.388 300 W HA -0.003 4.656 4.660 -0.002 0.000 0.294 300 W C 1.846 178.081 176.519 -0.473 0.000 1.212 300 W CA 0.365 57.307 57.345 -0.672 0.000 1.271 300 W CB -0.545 28.055 29.460 -1.432 0.000 1.126 300 W HN 0.280 nan 8.180 nan 0.000 0.535 301 Y N 0.185 120.584 120.300 0.165 0.000 2.128 301 Y HA -0.280 4.268 4.550 -0.002 0.000 0.284 301 Y C 2.614 178.617 175.900 0.172 0.000 1.154 301 Y CA 2.148 60.437 58.100 0.315 0.000 1.149 301 Y CB -1.251 37.392 38.460 0.304 0.000 0.976 301 Y HN -0.200 nan 8.280 nan 0.000 0.505 302 T N -0.641 114.051 114.554 0.230 0.000 2.708 302 T HA -0.174 4.175 4.350 -0.002 0.000 0.266 302 T C 2.171 176.898 174.700 0.046 0.000 1.037 302 T CA 1.561 63.725 62.100 0.107 0.000 1.146 302 T CB -0.834 68.055 68.868 0.034 0.000 0.865 302 T HN 0.086 nan 8.240 nan 0.000 0.435 303 V N 1.311 121.205 119.914 -0.032 0.000 2.252 303 V HA -0.212 3.907 4.120 -0.002 0.000 0.249 303 V C 2.752 178.853 176.094 0.012 0.000 1.056 303 V CA 2.090 64.338 62.300 -0.086 0.000 1.022 303 V CB -0.893 30.770 31.823 -0.266 0.000 0.641 303 V HN 0.484 nan 8.190 nan 0.000 0.445 304 S N -0.626 115.139 115.700 0.108 0.000 2.387 304 S HA -0.234 4.234 4.470 -0.002 0.000 0.230 304 S C 2.265 176.966 174.600 0.168 0.000 1.035 304 S CA 2.221 60.551 58.200 0.217 0.000 1.014 304 S CB -0.315 63.132 63.200 0.412 0.000 0.836 304 S HN 0.736 nan 8.310 nan 0.000 0.466 305 S N 0.043 115.835 115.700 0.154 0.000 2.421 305 S HA 0.178 4.646 4.470 -0.002 0.000 0.224 305 S C 1.842 176.486 174.600 0.073 0.000 1.035 305 S CA 0.379 58.656 58.200 0.128 0.000 0.953 305 S CB -0.404 62.887 63.200 0.152 0.000 0.810 305 S HN 0.535 nan 8.310 nan 0.000 0.497 306 L N 0.914 122.163 121.223 0.044 0.000 2.093 306 L HA 0.030 4.369 4.340 -0.002 0.000 0.208 306 L C 2.435 179.299 176.870 -0.010 0.000 1.085 306 L CA 0.975 55.819 54.840 0.007 0.000 0.755 306 L CB -0.549 41.498 42.059 -0.019 0.000 0.904 306 L HN 0.333 nan 8.230 nan 0.000 0.435 307 I N -0.524 120.043 120.570 -0.005 0.000 2.127 307 I HA -0.318 3.851 4.170 -0.002 0.000 0.241 307 I C 2.715 178.848 176.117 0.026 0.000 1.075 307 I CA 1.248 62.536 61.300 -0.020 0.000 1.334 307 I CB -0.313 37.703 38.000 0.027 0.000 1.040 307 I HN 0.343 nan 8.210 nan 0.000 0.405 308 Q N 0.284 120.128 119.800 0.073 0.000 2.181 308 Q HA -0.198 4.140 4.340 -0.002 0.000 0.205 308 Q C 2.358 178.392 176.000 0.058 0.000 0.980 308 Q CA 1.936 57.790 55.803 0.085 0.000 0.862 308 Q CB -0.654 28.144 28.738 0.100 0.000 0.905 308 Q HN 0.645 nan 8.270 nan 0.000 0.429 309 S N -0.649 115.074 115.700 0.038 0.000 2.507 309 S HA -0.011 4.458 4.470 -0.002 0.000 0.235 309 S C 1.578 176.185 174.600 0.012 0.000 0.988 309 S CA 1.012 59.226 58.200 0.024 0.000 0.944 309 S CB -0.342 62.867 63.200 0.015 0.000 0.762 309 S HN 0.528 nan 8.310 nan 0.000 0.526 310 G N 1.474 110.277 108.800 0.005 0.000 2.175 310 G HA2 -0.299 3.659 3.960 -0.002 0.000 0.265 310 G HA3 -0.299 3.659 3.960 -0.002 0.000 0.265 310 G C 0.871 175.752 174.900 -0.033 0.000 0.979 310 G CA 0.724 45.818 45.100 -0.010 0.000 0.663 310 G HN 0.546 nan 8.290 nan 0.000 0.533 311 K N -0.458 119.921 120.400 -0.036 0.000 2.379 311 K HA 0.248 4.567 4.320 -0.002 0.000 0.194 311 K C 1.319 177.883 176.600 -0.060 0.000 1.031 311 K CA -0.008 56.256 56.287 -0.038 0.000 1.037 311 K CB 0.316 32.802 32.500 -0.025 0.000 0.824 311 K HN 0.467 nan 8.250 nan 0.000 0.516 312 L N 2.762 123.932 121.223 -0.089 0.000 2.418 312 L HA 0.069 4.408 4.340 -0.002 0.000 0.274 312 L C 0.481 177.265 176.870 -0.143 0.000 1.135 312 L CA -0.364 54.402 54.840 -0.123 0.000 0.870 312 L CB -0.119 41.840 42.059 -0.167 0.000 1.154 312 L HN -0.064 nan 8.230 nan 0.000 0.462 313 N N 4.029 122.660 118.700 -0.116 0.000 2.807 313 N HA 0.170 4.908 4.740 -0.002 0.000 0.259 313 N C 0.612 176.050 175.510 -0.119 0.000 1.149 313 N CA 0.058 53.045 53.050 -0.105 0.000 1.042 313 N CB 0.404 38.844 38.487 -0.078 0.000 1.367 313 N HN 0.581 nan 8.380 nan 0.000 0.516 314 L N 0.279 121.402 121.223 -0.166 0.000 2.477 314 L HA 0.081 4.420 4.340 -0.002 0.000 0.220 314 L C 1.245 178.092 176.870 -0.039 0.000 1.106 314 L CA 0.142 54.889 54.840 -0.155 0.000 0.851 314 L CB 0.044 41.910 42.059 -0.322 0.000 0.994 314 L HN 0.270 nan 8.230 nan 0.000 0.462 315 D N 0.902 121.302 120.400 -0.001 0.000 2.092 315 D HA -0.149 4.490 4.640 -0.002 0.000 0.193 315 D C -0.374 175.929 176.300 0.004 0.000 0.994 315 D CA 1.513 55.548 54.000 0.058 0.000 0.828 315 D CB -1.303 39.531 40.800 0.057 0.000 0.963 315 D HN 0.211 nan 8.370 nan 0.000 0.450 316 P HA -0.072 nan 4.420 nan 0.000 0.216 316 P C 1.664 178.924 177.300 -0.065 0.000 1.150 316 P CA 0.812 63.876 63.100 -0.060 0.000 0.837 316 P CB -0.019 31.632 31.700 -0.082 0.000 0.786 317 I N -1.183 119.350 120.570 -0.062 0.000 2.286 317 I HA -0.163 4.005 4.170 -0.002 0.000 0.248 317 I C 1.028 177.131 176.117 -0.023 0.000 1.115 317 I CA 0.882 62.146 61.300 -0.061 0.000 1.392 317 I CB -0.626 37.329 38.000 -0.074 0.000 1.065 317 I HN -0.143 nan 8.210 nan 0.000 0.418 318 I N 1.928 122.497 120.570 -0.002 0.000 2.311 318 I HA -0.011 4.157 4.170 -0.002 0.000 0.297 318 I C 1.418 177.521 176.117 -0.024 0.000 1.131 318 I CA 0.014 61.319 61.300 0.008 0.000 1.289 318 I CB 0.391 38.417 38.000 0.044 0.000 1.446 318 I HN 0.179 nan 8.210 nan 0.000 0.524 319 T N 0.563 115.115 114.554 -0.005 0.000 3.051 319 T HA 0.103 4.452 4.350 -0.002 0.000 0.255 319 T C 0.397 174.835 174.700 -0.436 0.000 1.085 319 T CA 0.425 62.452 62.100 -0.123 0.000 1.109 319 T CB -0.109 68.775 68.868 0.027 0.000 0.921 319 T HN 0.492 nan 8.240 nan 0.000 0.488 320 H N 1.545 120.537 119.070 -0.129 0.000 2.840 320 H HA 0.570 5.125 4.556 -0.002 0.000 0.340 320 H C -0.855 174.267 175.328 -0.342 0.000 1.004 320 H CA -1.076 54.796 56.048 -0.293 0.000 1.288 320 H CB 1.360 30.959 29.762 -0.271 0.000 1.607 320 H HN 0.262 nan 8.280 nan 0.000 0.522 321 K N 2.553 122.769 120.400 -0.307 0.000 2.324 321 K HA 0.564 4.883 4.320 -0.002 0.000 0.253 321 K C -1.479 174.978 176.600 -0.237 0.000 0.932 321 K CA -1.040 55.156 56.287 -0.152 0.000 0.799 321 K CB 2.277 34.931 32.500 0.257 0.000 1.154 321 K HN 0.349 nan 8.250 nan 0.000 0.425 322 Y N 1.107 121.505 120.300 0.164 0.000 2.373 322 Y HA 0.275 4.825 4.550 -0.001 0.000 0.336 322 Y C -0.418 175.679 175.900 0.328 0.000 0.979 322 Y CA -0.887 57.340 58.100 0.212 0.000 1.080 322 Y CB 2.277 40.861 38.460 0.207 0.000 1.190 322 Y HN 0.381 nan 8.280 nan 0.000 0.446 323 K N 2.732 123.359 120.400 0.378 0.000 2.276 323 K HA 0.489 4.808 4.320 -0.002 0.000 0.285 323 K C 0.571 177.272 176.600 0.170 0.000 1.062 323 K CA 0.152 56.588 56.287 0.248 0.000 0.918 323 K CB 0.797 33.382 32.500 0.141 0.000 1.055 323 K HN 0.956 nan 8.250 nan 0.000 0.477 324 G N 2.216 111.018 108.800 0.004 0.000 2.726 324 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.261 324 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.261 324 G C -0.131 174.675 174.900 -0.157 0.000 1.352 324 G CA -0.424 44.522 45.100 -0.257 0.000 0.906 324 G HN 0.555 nan 8.290 nan 0.000 0.566 325 F N 0.411 120.295 119.950 -0.110 0.000 2.668 325 F HA 0.291 4.817 4.527 -0.002 0.000 0.297 325 F C 1.838 177.620 175.800 -0.031 0.000 1.124 325 F CA -0.144 57.672 58.000 -0.306 0.000 1.353 325 F CB 0.382 39.112 39.000 -0.450 0.000 0.992 325 F HN 0.329 nan 8.300 nan 0.000 0.524 326 D N 0.467 121.002 120.400 0.226 0.000 2.162 326 D HA -0.057 4.582 4.640 -0.002 0.000 0.203 326 D C 1.404 177.821 176.300 0.195 0.000 0.967 326 D CA 1.131 55.262 54.000 0.218 0.000 0.840 326 D CB 0.060 40.956 40.800 0.160 0.000 0.972 326 D HN 0.227 nan 8.370 nan 0.000 0.482 327 K N 0.530 121.018 120.400 0.147 0.000 2.500 327 K HA 0.098 4.417 4.320 -0.002 0.000 0.206 327 K C 1.222 177.748 176.600 -0.124 0.000 1.034 327 K CA -0.338 55.936 56.287 -0.022 0.000 1.179 327 K CB -0.175 32.312 32.500 -0.022 0.000 0.884 327 K HN 0.166 nan 8.250 nan 0.000 0.493 328 F N 0.999 120.925 119.950 -0.040 0.000 2.115 328 F HA -0.256 4.270 4.527 -0.002 0.000 0.300 328 F C 1.532 177.391 175.800 0.099 0.000 1.092 328 F CA 1.391 59.414 58.000 0.038 0.000 1.245 328 F CB -0.325 38.636 39.000 -0.066 0.000 0.995 328 F HN 0.038 nan 8.300 nan 0.000 0.481 329 E N 0.357 120.145 120.200 -0.685 0.000 2.051 329 E HA -0.256 4.093 4.350 -0.002 0.000 0.192 329 E C 2.224 178.720 176.600 -0.174 0.000 0.991 329 E CA 1.384 57.490 56.400 -0.490 0.000 0.799 329 E CB -0.444 28.940 29.700 -0.527 0.000 0.748 329 E HN 0.722 nan 8.360 nan 0.000 0.449 330 E N 0.880 120.972 120.200 -0.179 0.000 2.110 330 E HA -0.214 4.135 4.350 -0.002 0.000 0.193 330 E C 2.025 178.530 176.600 -0.159 0.000 0.988 330 E CA 0.953 57.285 56.400 -0.113 0.000 0.804 330 E CB -0.034 29.627 29.700 -0.065 0.000 0.745 330 E HN 0.190 nan 8.360 nan 0.000 0.458 331 A N 0.757 123.380 122.820 -0.328 0.000 1.841 331 A HA -0.180 4.139 4.320 -0.002 0.000 0.216 331 A C 1.950 179.329 177.584 -0.340 0.000 1.199 331 A CA 1.622 53.410 52.037 -0.415 0.000 0.621 331 A CB -1.194 17.401 19.000 -0.675 0.000 0.835 331 A HN 0.368 nan 8.150 nan 0.000 0.445 332 F N 0.335 120.080 119.950 -0.343 0.000 2.120 332 F HA -0.200 4.326 4.527 -0.002 0.000 0.300 332 F C 2.603 178.258 175.800 -0.242 0.000 1.095 332 F CA 1.736 59.473 58.000 -0.439 0.000 1.249 332 F CB -0.279 38.073 39.000 -1.080 0.000 0.995 332 F HN 0.193 nan 8.300 nan 0.000 0.480 333 E N 0.341 120.565 120.200 0.039 0.000 2.077 333 E HA -0.172 4.176 4.350 -0.002 0.000 0.193 333 E C 2.427 179.027 176.600 -0.001 0.000 0.989 333 E CA 1.091 57.531 56.400 0.068 0.000 0.800 333 E CB -0.719 29.021 29.700 0.067 0.000 0.746 333 E HN 0.402 nan 8.360 nan 0.000 0.452 334 L N -0.002 121.172 121.223 -0.082 0.000 2.093 334 L HA -0.101 4.238 4.340 -0.002 0.000 0.208 334 L C 2.660 179.449 176.870 -0.135 0.000 1.085 334 L CA 0.679 55.440 54.840 -0.132 0.000 0.755 334 L CB -0.311 41.609 42.059 -0.231 0.000 0.904 334 L HN 0.148 nan 8.230 nan 0.000 0.435 335 M N -0.363 119.148 119.600 -0.149 0.000 2.180 335 M HA -0.303 4.176 4.480 -0.002 0.000 0.260 335 M C 2.566 178.863 176.300 -0.004 0.000 1.071 335 M CA 1.947 57.189 55.300 -0.097 0.000 1.096 335 M CB -0.220 32.290 32.600 -0.150 0.000 1.276 335 M HN 0.083 nan 8.290 nan 0.000 0.426 336 R N -0.369 120.166 120.500 0.059 0.000 2.134 336 R HA -0.212 4.127 4.340 -0.002 0.000 0.248 336 R C 1.849 178.196 176.300 0.078 0.000 1.143 336 R CA 1.873 58.043 56.100 0.117 0.000 0.957 336 R CB -0.653 29.765 30.300 0.197 0.000 0.867 336 R HN 0.525 nan 8.270 nan 0.000 0.441 337 A N -0.089 122.755 122.820 0.040 0.000 2.239 337 A HA 0.128 4.447 4.320 -0.002 0.000 0.209 337 A C 1.270 178.842 177.584 -0.020 0.000 1.171 337 A CA 0.853 52.895 52.037 0.008 0.000 0.768 337 A CB -0.446 18.545 19.000 -0.016 0.000 0.790 337 A HN 0.542 nan 8.150 nan 0.000 0.478 338 G N -0.798 107.999 108.800 -0.004 0.000 2.221 338 G HA2 -0.294 3.664 3.960 -0.002 0.000 0.265 338 G HA3 -0.294 3.664 3.960 -0.002 0.000 0.265 338 G C 0.596 175.459 174.900 -0.061 0.000 1.041 338 G CA 0.862 45.973 45.100 0.017 0.000 0.807 338 G HN 0.544 nan 8.290 nan 0.000 0.502 339 K N -0.181 120.131 120.400 -0.146 0.000 2.358 339 K HA 0.268 4.587 4.320 -0.002 0.000 0.197 339 K C 1.240 177.805 176.600 -0.059 0.000 1.025 339 K CA 0.896 56.959 56.287 -0.373 0.000 1.104 339 K CB 0.651 32.974 32.500 -0.296 0.000 0.855 339 K HN 0.579 nan 8.250 nan 0.000 0.531 340 T N -3.050 111.588 114.554 0.140 0.000 2.856 340 T HA 0.585 4.934 4.350 -0.002 0.000 0.283 340 T C 0.894 175.769 174.700 0.292 0.000 1.008 340 T CA -0.842 61.397 62.100 0.231 0.000 0.997 340 T CB 1.977 70.794 68.868 -0.085 0.000 0.992 340 T HN 0.064 nan 8.240 nan 0.000 0.454 341 G N 2.258 111.212 108.800 0.258 0.000 2.937 341 G HA2 0.275 4.234 3.960 -0.002 0.000 0.160 341 G HA3 0.275 4.234 3.960 -0.002 0.000 0.160 341 G C 0.007 174.935 174.900 0.047 0.000 1.863 341 G CA -0.244 44.910 45.100 0.091 0.000 0.941 341 G HN 0.744 nan 8.290 nan 0.000 0.419 342 K N -0.187 120.221 120.400 0.013 0.000 2.118 342 K HA 0.516 4.835 4.320 -0.002 0.000 0.267 342 K C -0.865 175.723 176.600 -0.020 0.000 0.991 342 K CA -0.293 55.982 56.287 -0.021 0.000 0.916 342 K CB 1.864 34.344 32.500 -0.033 0.000 1.041 342 K HN 0.066 nan 8.250 nan 0.000 0.455 343 V N 2.963 122.817 119.914 -0.099 0.000 2.448 343 V HA 0.311 4.430 4.120 -0.002 0.000 0.295 343 V C -0.432 175.496 176.094 -0.277 0.000 1.025 343 V CA -0.927 61.271 62.300 -0.170 0.000 0.859 343 V CB 1.831 33.482 31.823 -0.286 0.000 0.988 343 V HN 0.386 nan 8.190 nan 0.000 0.431 344 V N 5.169 124.908 119.914 -0.291 0.000 2.409 344 V HA 0.526 4.645 4.120 -0.002 0.000 0.291 344 V C -0.658 175.181 176.094 -0.426 0.000 1.020 344 V CA -0.589 61.489 62.300 -0.370 0.000 0.848 344 V CB 1.362 32.949 31.823 -0.393 0.000 0.990 344 V HN 0.617 nan 8.190 nan 0.000 0.430 345 F N 3.855 123.705 119.950 -0.166 0.000 2.404 345 F HA 0.601 5.126 4.527 -0.002 0.000 0.339 345 F C -0.015 175.592 175.800 -0.321 0.000 1.105 345 F CA -0.838 57.118 58.000 -0.073 0.000 1.087 345 F CB 1.181 40.239 39.000 0.097 0.000 1.143 345 F HN 0.335 nan 8.300 nan 0.000 0.491 346 F N 4.119 124.189 119.950 0.201 0.000 2.363 346 F HA 0.333 4.859 4.527 -0.002 0.000 0.366 346 F C -1.738 174.020 175.800 -0.070 0.000 1.083 346 F CA -1.818 56.227 58.000 0.076 0.000 1.176 346 F CB 0.926 39.959 39.000 0.056 0.000 1.432 346 F HN 0.327 nan 8.300 nan 0.000 0.482 347 P HA -0.158 nan 4.420 nan 0.000 0.221 347 P C -0.149 176.930 177.300 -0.369 0.000 1.145 347 P CA 1.577 64.316 63.100 -0.602 0.000 0.795 347 P CB -0.011 31.296 31.700 -0.655 0.000 0.775 348 H N -1.036 118.068 119.070 0.057 0.000 2.386 348 H HA 0.158 4.713 4.556 -0.002 0.000 0.232 348 H C 0.380 175.727 175.328 0.031 0.000 1.416 348 H CA -0.855 55.225 56.048 0.053 0.000 1.285 348 H CB 0.048 29.829 29.762 0.031 0.000 1.625 348 H HN -0.214 nan 8.280 nan 0.000 0.521 349 K N 0.000 120.452 120.400 0.086 0.000 2.780 349 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 349 K CA 0.000 56.324 56.287 0.061 0.000 0.838 349 K CB 0.000 32.513 32.500 0.021 0.000 1.064 349 K HN 0.000 nan 8.250 nan 0.000 0.543