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 2p2s_1_B DATA FIRST_RESID 2 DATA SEQUENCE KKIRFAAIGL AHNHIYDXCQ QLIDAGAELA GVFESDSDNR AKFTSLFPSV DATA SEQUENCE PFAASAEQLI TDASIDLIAC AVIPCDRAEL ALRTLDAGKD FFTAKPPLTT DATA SEQUENCE LEQLDAVQRR VAETGRKFAV YFNERINVDS ALFAGELVQR GEIGRVIQTX DATA SEQUENCE GVGPHRERGA RPDWFYQKRQ YGGILCDIGI HQIEQFLYFT GNTNARVVTS DATA SEQUENCE QTANYHHPHH PEFEDFGDAX LLGDNGATGY FRCDWFTPDG LSVWGDGRLT DATA SEQUENCE ILGTEGYIEI RKYVDLTRGE SNVVYLVNGK GEQRFTPAGS VERAFFPDFL DATA SEQUENCE RDCRERTENA XSQSHIFKAT ELSILAQQAA NKIA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.593 176.600 -0.012 0.000 0.988 2 K CA 0.000 nan 56.287 nan 0.000 0.838 2 K CB 0.000 nan 32.500 nan 0.000 1.064 3 K N 1.262 121.661 120.400 -0.002 0.000 2.524 3 K HA 0.149 4.469 4.320 -0.000 0.000 0.279 3 K C 0.107 176.714 176.600 0.012 0.000 0.993 3 K CA -0.283 56.008 56.287 0.007 0.000 1.030 3 K CB 0.015 32.526 32.500 0.019 0.000 0.891 3 K HN 0.445 nan 8.250 nan 0.000 0.488 4 I N 4.459 125.037 120.570 0.013 0.000 2.533 4 I HA 0.012 4.182 4.170 -0.000 0.000 0.284 4 I C 0.794 176.972 176.117 0.102 0.000 1.109 4 I CA 0.481 61.798 61.300 0.027 0.000 1.412 4 I CB 0.429 38.420 38.000 -0.016 0.000 1.396 4 I HN 0.447 nan 8.210 nan 0.000 0.543 5 R N 6.516 127.073 120.500 0.095 0.000 2.407 5 R HA 0.574 4.914 4.340 -0.000 0.000 0.303 5 R C -0.702 175.709 176.300 0.185 0.000 0.981 5 R CA -0.468 55.695 56.100 0.104 0.000 0.905 5 R CB 1.597 31.913 30.300 0.027 0.000 1.099 5 R HN 0.495 nan 8.270 nan 0.000 0.459 6 F N -0.067 119.879 119.950 -0.007 0.000 2.603 6 F HA 0.883 5.410 4.527 0.000 0.000 0.317 6 F C -1.268 174.526 175.800 -0.010 0.000 1.066 6 F CA -1.348 56.655 58.000 0.005 0.000 0.941 6 F CB 1.495 40.512 39.000 0.027 0.000 1.291 6 F HN 0.494 nan 8.300 nan 0.000 0.472 7 A N 1.264 124.109 122.820 0.041 0.000 2.401 7 A HA 0.903 5.223 4.320 -0.000 0.000 0.310 7 A C -1.171 176.441 177.584 0.047 0.000 1.075 7 A CA -0.616 51.366 52.037 -0.092 0.000 0.746 7 A CB 1.098 20.068 19.000 -0.050 0.000 1.277 7 A HN 1.617 nan 8.150 nan 0.000 0.425 8 A N 1.645 124.430 122.820 -0.057 0.000 2.260 8 A HA 0.684 5.004 4.320 -0.000 0.000 0.308 8 A C -0.549 176.991 177.584 -0.072 0.000 1.254 8 A CA -0.236 51.786 52.037 -0.025 0.000 0.874 8 A CB -0.152 18.813 19.000 -0.059 0.000 1.153 8 A HN 0.691 nan 8.150 nan 0.000 0.527 9 I N 2.500 123.070 120.570 0.001 0.000 2.411 9 I HA 0.576 4.746 4.170 -0.000 0.000 0.284 9 I C 0.499 176.646 176.117 0.050 0.000 1.012 9 I CA -0.100 61.245 61.300 0.076 0.000 1.119 9 I CB 1.539 39.619 38.000 0.134 0.000 1.261 9 I HN 1.027 nan 8.210 nan 0.000 0.448 10 G N 5.986 114.803 108.800 0.029 0.000 3.338 10 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.686 10 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.686 10 G C -0.728 174.144 174.900 -0.047 0.000 1.053 10 G CA -0.930 44.169 45.100 -0.003 0.000 0.852 10 G HN 0.599 nan 8.290 nan 0.000 0.545 11 L N 1.685 122.891 121.223 -0.029 0.000 3.154 11 L HA 0.431 4.771 4.340 -0.000 0.000 0.266 11 L C 2.015 178.938 176.870 0.089 0.000 1.300 11 L CA 0.221 55.056 54.840 -0.008 0.000 1.028 11 L CB 0.339 42.436 42.059 0.063 0.000 1.412 11 L HN 0.826 nan 8.230 nan 0.000 0.564 12 A N -1.124 121.762 122.820 0.110 0.000 2.067 12 A HA -0.032 4.288 4.320 -0.000 0.000 0.217 12 A C 0.803 178.641 177.584 0.423 0.000 1.156 12 A CA 0.957 53.146 52.037 0.253 0.000 0.683 12 A CB -0.081 18.974 19.000 0.091 0.000 0.808 12 A HN 0.429 nan 8.150 nan 0.000 0.455 13 H N -0.892 118.299 119.070 0.202 0.000 2.717 13 H HA 0.289 4.845 4.556 -0.000 0.000 0.366 13 H C -0.005 175.382 175.328 0.098 0.000 1.132 13 H CA -0.640 55.519 56.048 0.185 0.000 1.180 13 H CB 1.085 30.956 29.762 0.181 0.000 1.678 13 H HN 0.215 nan 8.280 nan 0.000 0.537 14 N N 1.633 120.290 118.700 -0.071 0.000 2.443 14 N HA -0.134 4.606 4.740 -0.000 0.000 0.184 14 N C 0.894 176.659 175.510 0.425 0.000 1.037 14 N CA 0.470 53.670 53.050 0.251 0.000 0.896 14 N CB 0.078 38.670 38.487 0.175 0.000 0.959 14 N HN 0.662 nan 8.380 nan 0.000 0.442 15 H N 0.061 119.471 119.070 0.567 0.000 2.489 15 H HA -0.117 4.439 4.556 0.000 0.000 0.295 15 H C 2.057 177.481 175.328 0.159 0.000 1.082 15 H CA 0.338 56.637 56.048 0.418 0.000 1.295 15 H CB 0.193 30.200 29.762 0.409 0.000 1.380 15 H HN 0.161 nan 8.280 nan 0.000 0.548 16 I N 0.592 121.236 120.570 0.124 0.000 2.361 16 I HA -0.290 3.879 4.170 -0.000 0.000 0.251 16 I C 1.295 177.392 176.117 -0.034 0.000 1.133 16 I CA 1.345 62.599 61.300 -0.076 0.000 1.413 16 I CB -0.332 37.546 38.000 -0.204 0.000 1.073 16 I HN 0.164 nan 8.210 nan 0.000 0.424 17 Y N 0.492 120.964 120.300 0.285 0.000 2.242 17 Y HA -0.098 4.452 4.550 -0.000 0.000 0.291 17 Y C 1.579 177.619 175.900 0.233 0.000 1.137 17 Y CA 0.444 58.730 58.100 0.311 0.000 1.181 17 Y CB -1.088 37.516 38.460 0.240 0.000 0.989 17 Y HN 0.126 nan 8.280 nan 0.000 0.527 21 Q N 1.641 121.557 119.800 0.192 0.000 2.119 21 Q HA -0.093 4.247 4.340 -0.000 0.000 0.201 21 Q C 1.877 177.845 176.000 -0.053 0.000 0.972 21 Q CA 1.986 57.884 55.803 0.159 0.000 0.847 21 Q CB -0.223 28.613 28.738 0.163 0.000 0.903 21 Q HN 0.739 nan 8.270 nan 0.000 0.433 22 Q N -0.696 118.939 119.800 -0.275 0.000 2.119 22 Q HA -0.055 4.285 4.340 -0.000 0.000 0.201 22 Q C 2.076 177.734 176.000 -0.569 0.000 0.972 22 Q CA 1.133 56.568 55.803 -0.614 0.000 0.847 22 Q CB -0.015 27.923 28.738 -1.333 0.000 0.903 22 Q HN 0.360 nan 8.270 nan 0.000 0.433 23 L N 0.146 121.122 121.223 -0.412 0.000 2.046 23 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 23 L C 2.239 179.065 176.870 -0.074 0.000 1.077 23 L CA 1.036 55.732 54.840 -0.241 0.000 0.747 23 L CB -0.340 41.362 42.059 -0.595 0.000 0.896 23 L HN 0.252 nan 8.230 nan 0.000 0.432 24 I N -0.145 120.451 120.570 0.044 0.000 2.179 24 I HA -0.313 3.857 4.170 -0.000 0.000 0.242 24 I C 2.053 178.202 176.117 0.052 0.000 1.088 24 I CA 1.288 62.664 61.300 0.126 0.000 1.357 24 I CB -0.390 37.715 38.000 0.175 0.000 1.051 24 I HN 0.272 nan 8.210 nan 0.000 0.409 25 D N 0.982 121.385 120.400 0.004 0.000 2.178 25 D HA -0.134 4.506 4.640 -0.000 0.000 0.201 25 D C 2.047 178.347 176.300 -0.000 0.000 0.980 25 D CA 1.419 55.416 54.000 -0.005 0.000 0.842 25 D CB -0.112 40.668 40.800 -0.032 0.000 0.948 25 D HN 0.374 nan 8.370 nan 0.000 0.472 26 A N -0.655 122.161 122.820 -0.007 0.000 2.208 26 A HA 0.425 4.745 4.320 -0.000 0.000 0.209 26 A C 1.719 179.315 177.584 0.019 0.000 1.161 26 A CA 1.150 53.200 52.037 0.022 0.000 0.782 26 A CB 0.114 19.153 19.000 0.066 0.000 0.816 26 A HN 0.271 nan 8.150 nan 0.000 0.477 27 G N -2.639 106.176 108.800 0.025 0.000 2.205 27 G HA2 0.232 4.192 3.960 -0.000 0.000 0.180 27 G HA3 0.232 4.192 3.960 -0.000 0.000 0.180 27 G C 0.313 175.243 174.900 0.050 0.000 1.004 27 G CA 0.039 45.157 45.100 0.030 0.000 0.670 27 G HN 1.334 nan 8.290 nan 0.000 0.496 28 A N -0.082 122.786 122.820 0.079 0.000 2.271 28 A HA 0.769 5.089 4.320 -0.000 0.000 0.288 28 A C 0.183 177.912 177.584 0.240 0.000 1.094 28 A CA 0.221 52.354 52.037 0.160 0.000 0.828 28 A CB 0.827 19.918 19.000 0.151 0.000 1.091 28 A HN 0.510 nan 8.150 nan 0.000 0.493 29 E N 0.776 121.113 120.200 0.229 0.000 2.145 29 E HA 0.418 4.768 4.350 -0.000 0.000 0.270 29 E C -1.485 175.028 176.600 -0.145 0.000 0.906 29 E CA -0.723 55.722 56.400 0.076 0.000 0.761 29 E CB 1.042 30.759 29.700 0.028 0.000 1.116 29 E HN 0.529 nan 8.360 nan 0.000 0.408 30 L N 4.709 125.706 121.223 -0.376 0.000 2.369 30 L HA 0.345 4.685 4.340 -0.000 0.000 0.279 30 L C 0.275 176.881 176.870 -0.440 0.000 1.108 30 L CA 0.625 54.956 54.840 -0.848 0.000 0.852 30 L CB 0.957 42.568 42.059 -0.748 0.000 1.169 30 L HN 0.722 nan 8.230 nan 0.000 0.452 31 A N 3.623 126.191 122.820 -0.419 0.000 2.167 31 A HA 0.727 5.047 4.320 -0.000 0.000 0.208 31 A C 0.786 178.268 177.584 -0.169 0.000 1.198 31 A CA 0.625 52.535 52.037 -0.211 0.000 0.863 31 A CB -0.096 18.815 19.000 -0.149 0.000 0.904 31 A HN 0.913 nan 8.150 nan 0.000 0.484 32 G N -1.991 106.678 108.800 -0.219 0.000 2.466 32 G HA2 0.493 4.453 3.960 -0.000 0.000 0.291 32 G HA3 0.493 4.453 3.960 -0.000 0.000 0.291 32 G C -1.859 172.877 174.900 -0.273 0.000 1.460 32 G CA 0.254 45.243 45.100 -0.186 0.000 0.791 32 G HN 1.014 nan 8.290 nan 0.000 0.505 33 V N -0.197 119.490 119.914 -0.377 0.000 3.012 33 V HA 0.876 4.996 4.120 -0.000 0.000 0.307 33 V C -2.016 173.861 176.094 -0.362 0.000 1.166 33 V CA -0.944 60.998 62.300 -0.596 0.000 0.974 33 V CB 1.968 32.947 31.823 -1.408 0.000 1.040 33 V HN 1.325 nan 8.190 nan 0.000 0.428 34 F N 4.766 124.527 119.950 -0.316 0.000 2.569 34 F HA 0.885 5.411 4.527 -0.000 0.000 0.312 34 F C -0.827 174.961 175.800 -0.019 0.000 1.109 34 F CA -0.233 57.719 58.000 -0.082 0.000 0.919 34 F CB 1.969 40.947 39.000 -0.036 0.000 1.211 34 F HN 0.641 nan 8.300 nan 0.000 0.446 35 E N 2.205 121.858 120.200 -0.913 0.000 2.291 35 E HA 0.294 4.644 4.350 -0.000 0.000 0.276 35 E C -0.342 175.699 176.600 -0.932 0.000 0.896 35 E CA -0.120 55.865 56.400 -0.692 0.000 0.774 35 E CB 1.842 31.439 29.700 -0.173 0.000 1.227 35 E HN 0.499 nan 8.360 nan 0.000 0.413 36 S N 2.657 117.984 115.700 -0.623 0.000 2.383 36 S HA -0.089 4.381 4.470 -0.000 0.000 0.227 36 S C 0.791 175.297 174.600 -0.156 0.000 1.026 36 S CA 0.835 58.864 58.200 -0.285 0.000 0.981 36 S CB -0.199 63.029 63.200 0.046 0.000 0.818 36 S HN 0.529 nan 8.310 nan 0.000 0.472 37 D N 2.319 122.646 120.400 -0.122 0.000 2.338 37 D HA 0.253 4.893 4.640 -0.000 0.000 0.255 37 D C 1.248 177.483 176.300 -0.108 0.000 1.237 37 D CA 0.343 54.302 54.000 -0.069 0.000 0.883 37 D CB 1.267 42.056 40.800 -0.017 0.000 1.087 37 D HN 0.333 nan 8.370 nan 0.000 0.485 38 S N 2.498 118.137 115.700 -0.103 0.000 2.447 38 S HA -0.149 4.321 4.470 -0.000 0.000 0.233 38 S C 0.934 175.459 174.600 -0.124 0.000 1.006 38 S CA 0.516 58.634 58.200 -0.138 0.000 0.957 38 S CB 0.136 63.277 63.200 -0.098 0.000 0.773 38 S HN 0.435 nan 8.310 nan 0.000 0.507 39 D N 1.510 121.866 120.400 -0.073 0.000 2.328 39 D HA 0.132 4.772 4.640 -0.000 0.000 0.226 39 D C 0.438 176.719 176.300 -0.032 0.000 1.066 39 D CA 0.243 54.213 54.000 -0.050 0.000 0.861 39 D CB -0.225 40.560 40.800 -0.026 0.000 0.912 39 D HN 0.405 nan 8.370 nan 0.000 0.521 40 N N 0.415 119.095 118.700 -0.033 0.000 2.467 40 N HA 0.115 4.855 4.740 -0.000 0.000 0.278 40 N C 0.635 176.183 175.510 0.064 0.000 1.306 40 N CA -0.106 52.962 53.050 0.030 0.000 0.905 40 N CB 0.166 38.687 38.487 0.057 0.000 1.236 40 N HN -0.055 nan 8.380 nan 0.000 0.509 41 R N -1.027 119.464 120.500 -0.015 0.000 2.335 41 R HA 0.319 4.659 4.340 -0.000 0.000 0.210 41 R C 1.635 178.022 176.300 0.146 0.000 0.892 41 R CA 0.511 56.610 56.100 -0.001 0.000 1.048 41 R CB 0.341 30.360 30.300 -0.469 0.000 1.067 41 R HN 0.141 nan 8.270 nan 0.000 0.524 42 A N 2.161 125.028 122.820 0.079 0.000 1.877 42 A HA -0.228 4.092 4.320 -0.000 0.000 0.216 42 A C 2.084 179.719 177.584 0.085 0.000 1.186 42 A CA 1.595 53.669 52.037 0.062 0.000 0.620 42 A CB -0.276 18.733 19.000 0.015 0.000 0.822 42 A HN 0.185 nan 8.150 nan 0.000 0.443 43 K N -1.771 118.676 120.400 0.079 0.000 2.057 43 K HA -0.127 4.193 4.320 -0.000 0.000 0.206 43 K C 1.800 178.407 176.600 0.011 0.000 1.050 43 K CA 1.532 57.782 56.287 -0.062 0.000 0.935 43 K CB -0.335 32.010 32.500 -0.259 0.000 0.715 43 K HN 0.361 nan 8.250 nan 0.000 0.439 44 F N 1.627 121.710 119.950 0.221 0.000 2.134 44 F HA -0.194 4.333 4.527 -0.000 0.000 0.299 44 F C 2.046 178.037 175.800 0.318 0.000 1.097 44 F CA 1.880 60.144 58.000 0.440 0.000 1.264 44 F CB -0.408 38.957 39.000 0.607 0.000 1.001 44 F HN 0.031 nan 8.300 nan 0.000 0.479 45 T N -1.214 113.628 114.554 0.481 0.000 2.746 45 T HA -0.237 4.113 4.350 -0.000 0.000 0.267 45 T C 2.257 177.010 174.700 0.089 0.000 1.039 45 T CA 1.589 63.880 62.100 0.319 0.000 1.142 45 T CB -0.656 68.365 68.868 0.255 0.000 0.866 45 T HN 0.341 nan 8.240 nan 0.000 0.444 46 S N 0.657 116.361 115.700 0.007 0.000 2.368 46 S HA -0.014 4.456 4.470 -0.000 0.000 0.225 46 S C 1.972 176.449 174.600 -0.205 0.000 1.030 46 S CA 0.944 59.092 58.200 -0.087 0.000 0.999 46 S CB -0.406 62.730 63.200 -0.107 0.000 0.844 46 S HN 0.460 nan 8.310 nan 0.000 0.459 47 L N -1.036 119.969 121.223 -0.364 0.000 2.162 47 L HA 0.229 4.569 4.340 -0.000 0.000 0.205 47 L C 0.122 176.442 176.870 -0.917 0.000 1.086 47 L CA 0.606 55.001 54.840 -0.741 0.000 0.778 47 L CB -0.065 41.343 42.059 -1.084 0.000 0.928 47 L HN 0.278 nan 8.230 nan 0.000 0.446 48 F N -0.506 119.282 119.950 -0.270 0.000 2.564 48 F HA 0.309 4.836 4.527 -0.000 0.000 0.329 48 F C -1.632 174.126 175.800 -0.070 0.000 1.458 48 F CA -2.130 55.719 58.000 -0.252 0.000 1.117 48 F CB 0.032 38.690 39.000 -0.571 0.000 1.383 48 F HN -0.161 nan 8.300 nan 0.000 0.571 49 P HA -0.151 nan 4.420 nan 0.000 0.220 49 P C 1.398 178.775 177.300 0.128 0.000 1.148 49 P CA 1.351 64.515 63.100 0.107 0.000 0.803 49 P CB 0.183 31.911 31.700 0.047 0.000 0.782 50 S N -1.555 114.211 115.700 0.110 0.000 2.603 50 S HA 0.085 4.555 4.470 -0.000 0.000 0.220 50 S C 0.747 175.404 174.600 0.094 0.000 0.967 50 S CA -0.290 57.964 58.200 0.089 0.000 0.920 50 S CB -0.850 62.387 63.200 0.062 0.000 0.773 50 S HN -0.117 nan 8.310 nan 0.000 0.529 51 V N 4.880 124.876 119.914 0.136 0.000 2.364 51 V HA 0.408 4.528 4.120 -0.000 0.000 0.272 51 V C -2.104 174.049 176.094 0.098 0.000 1.036 51 V CA -1.992 60.369 62.300 0.102 0.000 0.880 51 V CB 0.921 32.830 31.823 0.143 0.000 0.991 51 V HN 0.336 nan 8.190 nan 0.000 0.460 52 P HA 0.291 nan 4.420 nan 0.000 0.280 52 P C -0.826 176.476 177.300 0.003 0.000 1.244 52 P CA -0.361 62.786 63.100 0.079 0.000 0.784 52 P CB 0.609 32.344 31.700 0.060 0.000 0.913 53 F N 1.563 121.538 119.950 0.043 0.000 2.438 53 F HA 0.365 4.892 4.527 0.000 0.000 0.356 53 F C 1.331 177.163 175.800 0.054 0.000 1.099 53 F CA 0.084 58.093 58.000 0.016 0.000 1.185 53 F CB 0.601 39.597 39.000 -0.006 0.000 1.115 53 F HN 0.346 nan 8.300 nan 0.000 0.526 54 A N 2.702 125.650 122.820 0.214 0.000 2.332 54 A HA 0.579 4.898 4.320 -0.000 0.000 0.258 54 A C 0.994 178.773 177.584 0.326 0.000 1.087 54 A CA 0.083 52.247 52.037 0.211 0.000 0.802 54 A CB 0.387 19.478 19.000 0.150 0.000 1.042 54 A HN 0.945 nan 8.150 nan 0.000 0.489 55 A N 0.664 123.612 122.820 0.213 0.000 2.123 55 A HA 0.406 4.725 4.320 -0.000 0.000 0.214 55 A C 1.062 178.782 177.584 0.227 0.000 1.152 55 A CA 1.283 53.454 52.037 0.223 0.000 0.728 55 A CB -0.512 18.557 19.000 0.116 0.000 0.814 55 A HN 1.819 nan 8.150 nan 0.000 0.464 56 S N -3.774 111.922 115.700 -0.007 0.000 2.570 56 S HA 0.644 5.114 4.470 -0.000 0.000 0.270 56 S C 0.642 174.721 174.600 -0.869 0.000 1.149 56 S CA -0.056 57.845 58.200 -0.497 0.000 0.837 56 S CB 1.284 64.333 63.200 -0.252 0.000 1.124 56 S HN 0.877 nan 8.310 nan 0.000 0.465 57 A N 0.918 122.941 122.820 -1.329 0.000 1.933 57 A HA -0.039 4.281 4.320 -0.000 0.000 0.218 57 A C 1.923 179.322 177.584 -0.308 0.000 1.175 57 A CA 2.121 53.731 52.037 -0.711 0.000 0.628 57 A CB -1.242 17.461 19.000 -0.495 0.000 0.814 57 A HN 0.996 nan 8.150 nan 0.000 0.444 58 E N -0.029 120.014 120.200 -0.261 0.000 2.118 58 E HA -0.269 4.080 4.350 -0.000 0.000 0.195 58 E C 2.094 178.635 176.600 -0.098 0.000 0.992 58 E CA 1.753 58.072 56.400 -0.136 0.000 0.804 58 E CB -0.338 29.295 29.700 -0.112 0.000 0.741 58 E HN 0.727 nan 8.360 nan 0.000 0.458 59 Q N -0.372 119.364 119.800 -0.107 0.000 2.152 59 Q HA -0.191 4.149 4.340 -0.000 0.000 0.206 59 Q C 2.007 177.983 176.000 -0.042 0.000 0.985 59 Q CA 1.743 57.511 55.803 -0.058 0.000 0.863 59 Q CB -0.072 28.641 28.738 -0.041 0.000 0.904 59 Q HN 0.407 nan 8.270 nan 0.000 0.422 60 L N -0.428 120.765 121.223 -0.051 0.000 2.127 60 L HA -0.057 4.283 4.340 -0.000 0.000 0.203 60 L C 2.301 179.165 176.870 -0.010 0.000 1.080 60 L CA 0.372 55.196 54.840 -0.026 0.000 0.768 60 L CB -0.220 41.827 42.059 -0.020 0.000 0.924 60 L HN 0.237 nan 8.230 nan 0.000 0.444 61 I N 0.218 120.778 120.570 -0.017 0.000 2.264 61 I HA -0.260 3.910 4.170 -0.000 0.000 0.248 61 I C 2.222 178.342 176.117 0.005 0.000 1.111 61 I CA 1.956 63.260 61.300 0.005 0.000 1.382 61 I CB -0.373 37.623 38.000 -0.007 0.000 1.060 61 I HN 0.392 nan 8.210 nan 0.000 0.418 62 T N -3.201 111.347 114.554 -0.010 0.000 3.122 62 T HA 0.056 4.406 4.350 -0.000 0.000 0.250 62 T C 0.541 175.239 174.700 -0.004 0.000 1.067 62 T CA -0.422 61.674 62.100 -0.007 0.000 0.966 62 T CB -0.352 68.507 68.868 -0.014 0.000 1.002 62 T HN 0.056 nan 8.240 nan 0.000 0.542 63 D N 1.619 122.018 120.400 -0.003 0.000 2.338 63 D HA 0.384 5.024 4.640 -0.000 0.000 0.255 63 D C 1.260 177.563 176.300 0.004 0.000 1.237 63 D CA -0.085 53.914 54.000 -0.002 0.000 0.883 63 D CB 1.346 42.143 40.800 -0.005 0.000 1.087 63 D HN 0.271 nan 8.370 nan 0.000 0.485 64 A N 3.095 125.916 122.820 0.003 0.000 2.121 64 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 64 A C 1.961 179.549 177.584 0.006 0.000 1.154 64 A CA 1.404 53.444 52.037 0.005 0.000 0.679 64 A CB -0.243 18.759 19.000 0.003 0.000 0.795 64 A HN 0.567 nan 8.150 nan 0.000 0.458 65 S N -1.013 114.689 115.700 0.004 0.000 2.593 65 S HA 0.293 4.763 4.470 -0.000 0.000 0.217 65 S C 0.448 175.053 174.600 0.007 0.000 0.966 65 S CA -0.230 57.972 58.200 0.003 0.000 0.914 65 S CB -0.405 62.794 63.200 -0.002 0.000 0.776 65 S HN 0.378 nan 8.310 nan 0.000 0.523 66 I N 1.811 122.389 120.570 0.013 0.000 2.460 66 I HA 0.366 4.536 4.170 -0.000 0.000 0.298 66 I C 0.048 176.190 176.117 0.042 0.000 0.989 66 I CA -0.639 60.677 61.300 0.027 0.000 1.173 66 I CB 1.814 39.827 38.000 0.022 0.000 1.338 66 I HN 0.059 nan 8.210 nan 0.000 0.456 67 D N 4.293 124.729 120.400 0.059 0.000 2.454 67 D HA 0.187 4.827 4.640 -0.000 0.000 0.219 67 D C -0.214 176.132 176.300 0.076 0.000 1.081 67 D CA 0.519 54.549 54.000 0.050 0.000 0.867 67 D CB 1.466 42.280 40.800 0.024 0.000 1.054 67 D HN 0.152 nan 8.370 nan 0.000 0.500 68 L N 1.119 122.417 121.223 0.126 0.000 2.482 68 L HA 0.367 4.707 4.340 -0.000 0.000 0.263 68 L C -1.961 175.040 176.870 0.217 0.000 0.957 68 L CA -0.664 54.276 54.840 0.166 0.000 0.836 68 L CB 2.475 44.620 42.059 0.142 0.000 1.324 68 L HN -0.297 nan 8.230 nan 0.000 0.406 69 I N 4.210 124.906 120.570 0.210 0.000 2.354 69 I HA 0.596 4.766 4.170 -0.000 0.000 0.292 69 I C 0.279 176.444 176.117 0.080 0.000 0.989 69 I CA -0.564 60.843 61.300 0.179 0.000 1.188 69 I CB 1.311 39.445 38.000 0.223 0.000 1.342 69 I HN 0.814 nan 8.210 nan 0.000 0.457 70 A N 6.037 128.929 122.820 0.121 0.000 2.260 70 A HA 0.476 4.796 4.320 -0.000 0.000 0.308 70 A C -0.226 177.283 177.584 -0.125 0.000 1.254 70 A CA -0.413 51.623 52.037 -0.002 0.000 0.874 70 A CB 0.689 19.787 19.000 0.164 0.000 1.153 70 A HN 0.838 nan 8.150 nan 0.000 0.527 71 C N 2.911 122.011 119.300 -0.334 0.000 2.379 71 C HA 0.823 5.283 4.460 -0.000 0.000 0.323 71 C C 0.530 175.399 174.990 -0.202 0.000 1.262 71 C CA 0.370 59.244 59.018 -0.240 0.000 1.581 71 C CB 0.502 28.046 27.740 -0.327 0.000 2.221 71 C HN 1.376 nan 8.230 nan 0.000 0.497 72 A N 5.759 128.522 122.820 -0.096 0.000 3.106 72 A HA 0.492 4.812 4.320 -0.000 0.000 0.227 72 A C 0.008 177.565 177.584 -0.044 0.000 0.920 72 A CA 0.256 52.255 52.037 -0.062 0.000 1.088 72 A CB -0.535 18.454 19.000 -0.020 0.000 1.233 72 A HN 1.839 nan 8.150 nan 0.000 0.503 73 V N -1.472 118.416 119.914 -0.044 0.000 3.546 73 V HA 0.473 4.593 4.120 -0.000 0.000 0.296 73 V C 0.791 176.747 176.094 -0.230 0.000 1.082 73 V CA -0.605 61.649 62.300 -0.077 0.000 1.086 73 V CB 0.051 31.870 31.823 -0.007 0.000 1.174 73 V HN 0.388 nan 8.190 nan 0.000 0.464 74 I N 1.956 122.306 120.570 -0.367 0.000 2.710 74 I HA 0.103 4.273 4.170 -0.000 0.000 0.286 74 I C -1.277 174.583 176.117 -0.428 0.000 1.181 74 I CA -0.946 59.921 61.300 -0.723 0.000 1.430 74 I CB 0.645 38.218 38.000 -0.712 0.000 1.367 74 I HN 0.550 nan 8.210 nan 0.000 0.577 75 P HA -0.180 nan 4.420 nan 0.000 0.216 75 P C 1.519 178.771 177.300 -0.080 0.000 1.150 75 P CA 1.308 64.315 63.100 -0.155 0.000 0.843 75 P CB -0.079 31.588 31.700 -0.055 0.000 0.787 76 C N -2.454 116.791 119.300 -0.090 0.000 2.449 76 C HA 0.020 4.480 4.460 -0.000 0.000 0.283 76 C C 1.586 176.552 174.990 -0.041 0.000 1.453 76 C CA 0.268 59.256 59.018 -0.050 0.000 1.779 76 C CB -1.759 25.954 27.740 -0.043 0.000 1.779 76 C HN 0.147 nan 8.230 nan 0.000 0.546 77 D N 0.321 120.687 120.400 -0.056 0.000 2.369 77 D HA 0.071 4.710 4.640 -0.000 0.000 0.211 77 D C 2.202 178.506 176.300 0.007 0.000 1.077 77 D CA 0.170 54.152 54.000 -0.030 0.000 0.842 77 D CB -0.261 40.512 40.800 -0.045 0.000 0.947 77 D HN 0.596 nan 8.370 nan 0.000 0.509 78 R N 0.822 121.341 120.500 0.032 0.000 2.115 78 R HA 0.050 4.390 4.340 -0.000 0.000 0.226 78 R C 2.156 178.512 176.300 0.093 0.000 1.100 78 R CA 1.018 57.192 56.100 0.123 0.000 0.980 78 R CB -0.030 30.372 30.300 0.169 0.000 0.875 78 R HN 0.035 nan 8.270 nan 0.000 0.445 79 A N 0.929 123.777 122.820 0.046 0.000 1.902 79 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 79 A C 2.069 179.610 177.584 -0.071 0.000 1.181 79 A CA 1.808 53.836 52.037 -0.015 0.000 0.623 79 A CB -0.562 18.424 19.000 -0.025 0.000 0.818 79 A HN 0.284 nan 8.150 nan 0.000 0.443 80 E N -0.462 119.712 120.200 -0.044 0.000 2.077 80 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 80 E C 1.996 178.560 176.600 -0.060 0.000 0.989 80 E CA 1.402 57.772 56.400 -0.050 0.000 0.800 80 E CB -0.612 29.071 29.700 -0.029 0.000 0.746 80 E HN 0.583 nan 8.360 nan 0.000 0.452 81 L N 0.583 121.785 121.223 -0.035 0.000 2.046 81 L HA 0.125 4.465 4.340 -0.000 0.000 0.208 81 L C 2.516 179.289 176.870 -0.162 0.000 1.077 81 L CA 2.412 57.248 54.840 -0.008 0.000 0.747 81 L CB -1.166 40.974 42.059 0.134 0.000 0.896 81 L HN 0.320 nan 8.230 nan 0.000 0.432 82 A N -0.467 122.063 122.820 -0.484 0.000 1.908 82 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 82 A C 2.262 179.641 177.584 -0.342 0.000 1.181 82 A CA 2.070 53.558 52.037 -0.915 0.000 0.627 82 A CB -0.925 17.579 19.000 -0.826 0.000 0.818 82 A HN 0.500 nan 8.150 nan 0.000 0.445 83 L N -1.215 119.886 121.223 -0.204 0.000 2.046 83 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 83 L C 2.868 179.694 176.870 -0.074 0.000 1.077 83 L CA 1.545 56.315 54.840 -0.116 0.000 0.747 83 L CB -0.477 41.525 42.059 -0.095 0.000 0.896 83 L HN 0.353 nan 8.230 nan 0.000 0.432 84 R N -0.765 119.695 120.500 -0.065 0.000 2.081 84 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 84 R C 2.309 178.606 176.300 -0.004 0.000 1.131 84 R CA 1.823 57.904 56.100 -0.031 0.000 0.960 84 R CB -0.625 29.660 30.300 -0.025 0.000 0.856 84 R HN 0.309 nan 8.270 nan 0.000 0.436 85 T N 1.515 116.073 114.554 0.007 0.000 2.737 85 T HA -0.068 4.282 4.350 -0.000 0.000 0.265 85 T C 1.871 176.616 174.700 0.074 0.000 1.038 85 T CA 1.083 63.232 62.100 0.081 0.000 1.144 85 T CB -0.139 68.849 68.868 0.199 0.000 0.866 85 T HN 0.107 nan 8.240 nan 0.000 0.434 86 L N 0.887 122.137 121.223 0.044 0.000 2.046 86 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 86 L C 2.469 179.360 176.870 0.035 0.000 1.077 86 L CA 1.120 55.994 54.840 0.057 0.000 0.747 86 L CB -0.615 41.469 42.059 0.042 0.000 0.896 86 L HN 0.131 nan 8.230 nan 0.000 0.432 87 D N 0.449 120.856 120.400 0.012 0.000 2.182 87 D HA -0.148 4.492 4.640 -0.000 0.000 0.201 87 D C 2.034 178.341 176.300 0.013 0.000 0.986 87 D CA 1.467 55.471 54.000 0.006 0.000 0.847 87 D CB 0.010 40.806 40.800 -0.007 0.000 0.942 87 D HN 0.323 nan 8.370 nan 0.000 0.467 88 A N -0.459 122.374 122.820 0.021 0.000 2.238 88 A HA 0.409 4.729 4.320 -0.000 0.000 0.208 88 A C 1.641 179.243 177.584 0.031 0.000 1.177 88 A CA 0.933 52.984 52.037 0.023 0.000 0.804 88 A CB -0.274 18.742 19.000 0.027 0.000 0.823 88 A HN 0.232 nan 8.150 nan 0.000 0.482 89 G N -0.615 108.208 108.800 0.038 0.000 2.160 89 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.244 89 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.244 89 G C 0.007 174.938 174.900 0.052 0.000 1.022 89 G CA 0.596 45.719 45.100 0.039 0.000 0.741 89 G HN 0.593 nan 8.290 nan 0.000 0.508 90 K N 0.167 120.613 120.400 0.077 0.000 2.267 90 K HA 0.499 4.819 4.320 -0.000 0.000 0.246 90 K C -0.548 176.140 176.600 0.147 0.000 0.954 90 K CA -1.067 55.280 56.287 0.101 0.000 0.824 90 K CB 1.320 33.890 32.500 0.117 0.000 1.167 90 K HN 0.082 nan 8.250 nan 0.000 0.431 91 D N 0.934 121.422 120.400 0.147 0.000 2.329 91 D HA 0.169 4.809 4.640 -0.000 0.000 0.246 91 D C -0.965 175.532 176.300 0.328 0.000 1.111 91 D CA 0.171 54.298 54.000 0.213 0.000 0.941 91 D CB 0.684 41.555 40.800 0.118 0.000 1.169 91 D HN 0.216 nan 8.370 nan 0.000 0.441 92 F N 1.860 121.933 119.950 0.205 0.000 2.518 92 F HA 0.434 4.961 4.527 -0.000 0.000 0.323 92 F C -1.690 174.201 175.800 0.151 0.000 1.129 92 F CA -1.126 56.976 58.000 0.169 0.000 0.920 92 F CB 1.120 40.224 39.000 0.174 0.000 1.160 92 F HN 0.078 nan 8.300 nan 0.000 0.440 93 F N 5.557 125.160 119.950 -0.578 0.000 2.536 93 F HA 0.597 5.125 4.527 0.001 0.000 0.322 93 F C -0.968 174.376 175.800 -0.760 0.000 1.144 93 F CA -0.471 57.194 58.000 -0.557 0.000 0.924 93 F CB 1.483 40.289 39.000 -0.323 0.000 1.181 93 F HN 0.457 nan 8.300 nan 0.000 0.438 94 T N 4.708 118.635 114.554 -1.044 0.000 2.893 94 T HA 0.804 5.154 4.350 -0.000 0.000 0.291 94 T C -0.409 173.857 174.700 -0.723 0.000 1.028 94 T CA -0.303 61.278 62.100 -0.865 0.000 0.995 94 T CB 1.145 69.657 68.868 -0.593 0.000 1.051 94 T HN 0.965 nan 8.240 nan 0.000 0.470 95 A N 2.998 125.539 122.820 -0.465 0.000 2.448 95 A HA 0.506 4.826 4.320 -0.000 0.000 0.239 95 A C 0.225 177.667 177.584 -0.237 0.000 1.080 95 A CA -0.157 51.740 52.037 -0.235 0.000 0.779 95 A CB -0.138 18.811 19.000 -0.085 0.000 1.026 95 A HN 0.916 nan 8.150 nan 0.000 0.499 96 K N 1.652 121.933 120.400 -0.198 0.000 2.154 96 K HA 0.556 4.876 4.320 -0.000 0.000 0.264 96 K C -2.711 173.808 176.600 -0.135 0.000 1.008 96 K CA -1.386 54.762 56.287 -0.232 0.000 0.937 96 K CB 0.325 32.612 32.500 -0.355 0.000 1.002 96 K HN 0.408 nan 8.250 nan 0.000 0.469 97 P HA 0.124 nan 4.420 nan 0.000 0.277 97 P C -2.137 175.144 177.300 -0.032 0.000 1.240 97 P CA -1.717 61.339 63.100 -0.074 0.000 0.798 97 P CB 0.832 32.529 31.700 -0.004 0.000 0.979 98 P HA 0.006 nan 4.420 nan 0.000 0.231 98 P C 0.108 177.564 177.300 0.260 0.000 1.168 98 P CA 1.020 64.198 63.100 0.130 0.000 0.779 98 P CB 0.122 31.957 31.700 0.226 0.000 0.844 99 L N -5.148 116.180 121.223 0.176 0.000 3.041 99 L HA 0.546 4.886 4.340 -0.000 0.000 0.278 99 L C 0.485 177.393 176.870 0.063 0.000 1.051 99 L CA -0.366 54.547 54.840 0.122 0.000 0.957 99 L CB -0.007 42.133 42.059 0.134 0.000 1.538 99 L HN -0.272 nan 8.230 nan 0.000 0.393 100 T N -4.367 110.203 114.554 0.027 0.000 3.016 100 T HA 0.425 4.775 4.350 -0.000 0.000 0.271 100 T C 0.450 175.144 174.700 -0.011 0.000 0.968 100 T CA 0.634 62.734 62.100 0.001 0.000 0.891 100 T CB -0.124 68.731 68.868 -0.021 0.000 1.149 100 T HN 1.175 nan 8.240 nan 0.000 0.524 101 T N -0.775 113.774 114.554 -0.009 0.000 2.896 101 T HA 0.639 4.989 4.350 -0.000 0.000 0.297 101 T C 0.510 175.197 174.700 -0.022 0.000 1.108 101 T CA -0.841 61.248 62.100 -0.019 0.000 1.004 101 T CB 1.830 70.682 68.868 -0.026 0.000 1.159 101 T HN -0.071 nan 8.240 nan 0.000 0.499 102 L N 0.992 122.200 121.223 -0.025 0.000 2.141 102 L HA 0.141 4.480 4.340 -0.000 0.000 0.209 102 L C 2.291 179.129 176.870 -0.053 0.000 1.094 102 L CA 1.852 56.672 54.840 -0.034 0.000 0.763 102 L CB -0.833 41.210 42.059 -0.027 0.000 0.908 102 L HN 0.815 nan 8.230 nan 0.000 0.437 103 E N -0.581 119.590 120.200 -0.047 0.000 2.077 103 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 103 E C 2.189 178.747 176.600 -0.070 0.000 0.989 103 E CA 1.328 57.695 56.400 -0.055 0.000 0.800 103 E CB -0.285 29.389 29.700 -0.044 0.000 0.746 103 E HN 0.578 nan 8.360 nan 0.000 0.452 104 Q N -0.246 119.516 119.800 -0.063 0.000 2.084 104 Q HA -0.116 4.224 4.340 -0.000 0.000 0.202 104 Q C 2.145 178.075 176.000 -0.115 0.000 0.978 104 Q CA 0.969 56.727 55.803 -0.075 0.000 0.844 104 Q CB -0.177 28.533 28.738 -0.046 0.000 0.898 104 Q HN 0.199 nan 8.270 nan 0.000 0.426 105 L N 1.128 122.286 121.223 -0.108 0.000 2.046 105 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 105 L C 1.685 178.407 176.870 -0.246 0.000 1.077 105 L CA 2.104 56.842 54.840 -0.169 0.000 0.747 105 L CB -0.514 41.481 42.059 -0.107 0.000 0.896 105 L HN 0.143 nan 8.230 nan 0.000 0.432 106 D N -0.795 119.497 120.400 -0.181 0.000 2.123 106 D HA -0.191 4.449 4.640 -0.000 0.000 0.196 106 D C 2.127 178.312 176.300 -0.191 0.000 0.992 106 D CA 1.426 55.316 54.000 -0.184 0.000 0.833 106 D CB 0.004 40.731 40.800 -0.122 0.000 0.954 106 D HN 0.463 nan 8.370 nan 0.000 0.455 107 A N -0.335 122.387 122.820 -0.162 0.000 1.898 107 A HA -0.087 4.232 4.320 -0.000 0.000 0.216 107 A C 2.457 179.930 177.584 -0.185 0.000 1.181 107 A CA 1.420 53.370 52.037 -0.145 0.000 0.620 107 A CB -0.732 18.200 19.000 -0.113 0.000 0.819 107 A HN 0.213 nan 8.150 nan 0.000 0.442 108 V N -0.067 119.698 119.914 -0.250 0.000 2.427 108 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 108 V C 2.612 178.495 176.094 -0.352 0.000 1.051 108 V CA 2.117 64.226 62.300 -0.318 0.000 1.048 108 V CB -0.874 30.663 31.823 -0.476 0.000 0.666 108 V HN 0.624 nan 8.190 nan 0.000 0.456 109 Q N -0.405 119.075 119.800 -0.534 0.000 2.084 109 Q HA -0.215 4.125 4.340 -0.000 0.000 0.202 109 Q C 2.523 178.357 176.000 -0.277 0.000 0.978 109 Q CA 1.641 57.048 55.803 -0.660 0.000 0.844 109 Q CB -0.220 28.050 28.738 -0.779 0.000 0.898 109 Q HN 0.558 nan 8.270 nan 0.000 0.426 110 R N 0.086 120.460 120.500 -0.211 0.000 2.073 110 R HA -0.133 4.207 4.340 -0.000 0.000 0.234 110 R C 2.316 178.571 176.300 -0.075 0.000 1.134 110 R CA 1.293 57.322 56.100 -0.118 0.000 0.952 110 R CB -0.145 30.093 30.300 -0.104 0.000 0.850 110 R HN -0.004 nan 8.270 nan 0.000 0.433 111 R N 0.536 120.987 120.500 -0.082 0.000 2.092 111 R HA -0.050 4.290 4.340 -0.000 0.000 0.231 111 R C 1.987 178.289 176.300 0.004 0.000 1.119 111 R CA 1.024 57.098 56.100 -0.043 0.000 0.970 111 R CB -0.525 29.740 30.300 -0.059 0.000 0.864 111 R HN 0.021 nan 8.270 nan 0.000 0.440 112 V N 0.545 120.478 119.914 0.031 0.000 2.343 112 V HA -0.216 3.904 4.120 -0.000 0.000 0.247 112 V C 2.280 178.435 176.094 0.102 0.000 1.051 112 V CA 1.961 64.335 62.300 0.124 0.000 1.036 112 V CB -0.840 31.156 31.823 0.287 0.000 0.654 112 V HN 0.505 nan 8.190 nan 0.000 0.451 113 A N -0.447 122.413 122.820 0.066 0.000 1.902 113 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 113 A C 2.152 179.757 177.584 0.034 0.000 1.181 113 A CA 1.928 53.996 52.037 0.052 0.000 0.623 113 A CB -0.481 18.532 19.000 0.022 0.000 0.818 113 A HN 0.626 nan 8.150 nan 0.000 0.443 114 E N -0.833 119.377 120.200 0.017 0.000 2.110 114 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 114 E C 2.134 178.746 176.600 0.019 0.000 0.988 114 E CA 1.699 58.106 56.400 0.010 0.000 0.804 114 E CB -0.187 29.512 29.700 -0.003 0.000 0.745 114 E HN 0.849 nan 8.360 nan 0.000 0.458 115 T N -3.717 110.855 114.554 0.030 0.000 3.037 115 T HA 0.208 4.558 4.350 -0.000 0.000 0.252 115 T C 1.646 176.373 174.700 0.044 0.000 1.073 115 T CA 0.424 62.545 62.100 0.035 0.000 1.091 115 T CB 0.520 69.412 68.868 0.041 0.000 0.935 115 T HN 0.252 nan 8.240 nan 0.000 0.488 116 G N 2.213 111.047 108.800 0.056 0.000 2.168 116 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.257 116 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.257 116 G C 0.169 175.111 174.900 0.070 0.000 0.997 116 G CA 0.025 45.160 45.100 0.059 0.000 0.708 116 G HN 0.615 nan 8.290 nan 0.000 0.520 117 R N -0.009 120.546 120.500 0.092 0.000 2.532 117 R HA 0.536 4.876 4.340 -0.000 0.000 0.272 117 R C 0.547 176.949 176.300 0.168 0.000 1.032 117 R CA -0.515 55.653 56.100 0.113 0.000 1.089 117 R CB 0.674 31.045 30.300 0.118 0.000 1.098 117 R HN 0.323 nan 8.270 nan 0.000 0.526 118 K N 0.927 121.440 120.400 0.189 0.000 2.144 118 K HA 0.287 4.607 4.320 -0.000 0.000 0.270 118 K C -0.676 176.151 176.600 0.378 0.000 1.005 118 K CA -0.238 56.198 56.287 0.248 0.000 0.932 118 K CB 0.815 33.453 32.500 0.230 0.000 1.021 118 K HN 0.329 nan 8.250 nan 0.000 0.462 119 F N 2.088 122.139 119.950 0.169 0.000 2.430 119 F HA 0.460 4.987 4.527 -0.000 0.000 0.362 119 F C -0.972 174.893 175.800 0.108 0.000 1.103 119 F CA -0.468 57.654 58.000 0.204 0.000 1.045 119 F CB 0.788 39.871 39.000 0.138 0.000 1.276 119 F HN 0.554 nan 8.300 nan 0.000 0.444 120 A N 4.786 127.543 122.820 -0.105 0.000 2.356 120 A HA 0.889 5.209 4.320 -0.000 0.000 0.323 120 A C -1.630 175.815 177.584 -0.232 0.000 1.119 120 A CA -0.699 51.290 52.037 -0.081 0.000 0.790 120 A CB 1.642 20.580 19.000 -0.104 0.000 1.273 120 A HN 0.491 nan 8.150 nan 0.000 0.452 121 V N 1.341 121.124 119.914 -0.219 0.000 2.656 121 V HA 0.247 4.367 4.120 -0.000 0.000 0.307 121 V C -1.106 174.698 176.094 -0.484 0.000 1.051 121 V CA -0.527 61.456 62.300 -0.528 0.000 0.893 121 V CB 1.721 33.067 31.823 -0.796 0.000 0.999 121 V HN 0.796 nan 8.190 nan 0.000 0.426 122 Y N 4.728 124.595 120.300 -0.722 0.000 2.640 122 Y HA 0.385 4.935 4.550 -0.001 0.000 0.355 122 Y C -0.239 175.373 175.900 -0.480 0.000 1.088 122 Y CA -1.541 56.253 58.100 -0.509 0.000 1.443 122 Y CB -0.075 38.060 38.460 -0.541 0.000 1.224 122 Y HN 0.499 nan 8.280 nan 0.000 0.516 123 F N 6.129 125.875 119.950 -0.341 0.000 2.626 123 F HA 0.120 4.647 4.527 -0.000 0.000 0.353 123 F C 1.461 176.948 175.800 -0.522 0.000 1.230 123 F CA -0.429 57.389 58.000 -0.303 0.000 1.298 123 F CB -0.280 38.574 39.000 -0.244 0.000 1.670 123 F HN 0.563 nan 8.300 nan 0.000 0.633 124 N N 0.511 118.793 118.700 -0.698 0.000 2.521 124 N HA -0.112 4.628 4.740 -0.000 0.000 0.188 124 N C 0.464 175.686 175.510 -0.481 0.000 1.146 124 N CA 0.587 53.110 53.050 -0.879 0.000 0.893 124 N CB -0.024 37.615 38.487 -1.414 0.000 0.975 124 N HN 0.538 nan 8.380 nan 0.000 0.451 125 E N -0.187 119.707 120.200 -0.511 0.000 2.501 125 E HA 0.166 4.516 4.350 -0.000 0.000 0.200 125 E C 1.124 177.637 176.600 -0.144 0.000 1.016 125 E CA -0.183 56.049 56.400 -0.279 0.000 0.921 125 E CB 0.737 30.203 29.700 -0.389 0.000 1.034 125 E HN 0.337 nan 8.360 nan 0.000 0.468 126 R N 0.240 120.650 120.500 -0.151 0.000 3.718 126 R HA 0.019 4.359 4.340 -0.000 0.000 0.136 126 R C 1.557 177.775 176.300 -0.137 0.000 0.698 126 R CA 0.309 56.334 56.100 -0.124 0.000 1.110 126 R CB 0.129 30.324 30.300 -0.175 0.000 1.594 126 R HN 0.107 nan 8.270 nan 0.000 0.490 127 I N 1.152 121.616 120.570 -0.177 0.000 3.291 127 I HA 0.106 4.276 4.170 -0.000 0.000 0.279 127 I C 0.244 176.356 176.117 -0.009 0.000 1.294 127 I CA 0.729 61.934 61.300 -0.158 0.000 1.428 127 I CB -0.274 37.537 38.000 -0.316 0.000 1.070 127 I HN 0.199 nan 8.210 nan 0.000 0.478 128 N N -0.028 118.687 118.700 0.026 0.000 2.299 128 N HA 0.171 4.910 4.740 -0.000 0.000 0.246 128 N C -0.715 174.837 175.510 0.070 0.000 1.254 128 N CA -0.354 52.762 53.050 0.111 0.000 0.879 128 N CB -0.036 38.585 38.487 0.224 0.000 1.214 128 N HN 0.133 nan 8.380 nan 0.000 0.510 129 V N 1.356 121.285 119.914 0.026 0.000 2.294 129 V HA 0.177 4.297 4.120 -0.000 0.000 0.272 129 V C 0.360 176.465 176.094 0.017 0.000 1.027 129 V CA -0.527 61.780 62.300 0.011 0.000 0.823 129 V CB 1.197 32.999 31.823 -0.035 0.000 1.030 129 V HN 0.063 nan 8.190 nan 0.000 0.457 130 D N 2.499 122.916 120.400 0.028 0.000 2.182 130 D HA -0.154 4.486 4.640 -0.000 0.000 0.201 130 D C 2.243 178.582 176.300 0.065 0.000 0.986 130 D CA 1.886 55.911 54.000 0.043 0.000 0.847 130 D CB 0.115 40.927 40.800 0.020 0.000 0.942 130 D HN 0.695 nan 8.370 nan 0.000 0.467 131 S N 0.580 116.298 115.700 0.030 0.000 2.383 131 S HA -0.061 4.409 4.470 -0.000 0.000 0.227 131 S C 2.174 176.844 174.600 0.117 0.000 1.026 131 S CA 1.106 59.344 58.200 0.063 0.000 0.981 131 S CB -0.270 62.925 63.200 -0.010 0.000 0.818 131 S HN 0.252 nan 8.310 nan 0.000 0.472 132 A N 1.996 124.864 122.820 0.079 0.000 1.898 132 A HA 0.226 4.546 4.320 -0.000 0.000 0.216 132 A C 2.304 180.019 177.584 0.218 0.000 1.181 132 A CA 1.149 53.283 52.037 0.163 0.000 0.620 132 A CB -0.804 18.261 19.000 0.109 0.000 0.819 132 A HN 0.512 nan 8.150 nan 0.000 0.442 133 L N -2.075 119.221 121.223 0.121 0.000 2.046 133 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 133 L C 2.474 179.431 176.870 0.145 0.000 1.077 133 L CA 1.583 56.480 54.840 0.095 0.000 0.747 133 L CB -0.526 41.575 42.059 0.071 0.000 0.896 133 L HN 0.496 nan 8.230 nan 0.000 0.432 134 F N 0.816 120.777 119.950 0.018 0.000 2.146 134 F HA -0.161 4.365 4.527 -0.001 0.000 0.298 134 F C 2.430 178.224 175.800 -0.009 0.000 1.096 134 F CA 1.079 59.062 58.000 -0.028 0.000 1.275 134 F CB -0.289 38.666 39.000 -0.075 0.000 1.008 134 F HN -0.016 nan 8.300 nan 0.000 0.480 135 A N 0.229 123.079 122.820 0.049 0.000 1.972 135 A HA -0.050 4.270 4.320 -0.000 0.000 0.219 135 A C 2.493 180.157 177.584 0.133 0.000 1.169 135 A CA 1.598 53.633 52.037 -0.003 0.000 0.635 135 A CB -1.793 17.227 19.000 0.033 0.000 0.810 135 A HN 0.502 nan 8.150 nan 0.000 0.446 136 G N -0.359 108.633 108.800 0.319 0.000 2.418 136 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.217 136 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.217 136 G C 1.402 176.322 174.900 0.032 0.000 1.158 136 G CA 0.978 46.249 45.100 0.285 0.000 0.771 136 G HN 0.665 nan 8.290 nan 0.000 0.545 137 E N 0.163 120.307 120.200 -0.093 0.000 2.058 137 E HA -0.094 4.256 4.350 -0.000 0.000 0.194 137 E C 2.592 179.039 176.600 -0.256 0.000 0.997 137 E CA 0.738 57.026 56.400 -0.187 0.000 0.801 137 E CB -0.256 29.296 29.700 -0.248 0.000 0.746 137 E HN 0.390 nan 8.360 nan 0.000 0.450 138 L N 0.629 121.609 121.223 -0.405 0.000 2.012 138 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 138 L C 2.543 179.318 176.870 -0.159 0.000 1.073 138 L CA 0.892 55.526 54.840 -0.343 0.000 0.748 138 L CB -0.562 41.256 42.059 -0.401 0.000 0.891 138 L HN 0.064 nan 8.230 nan 0.000 0.431 139 V N -0.516 119.349 119.914 -0.082 0.000 2.343 139 V HA -0.311 3.809 4.120 -0.000 0.000 0.247 139 V C 2.451 178.514 176.094 -0.053 0.000 1.051 139 V CA 1.752 64.037 62.300 -0.025 0.000 1.036 139 V CB -0.552 31.313 31.823 0.070 0.000 0.654 139 V HN 0.488 nan 8.190 nan 0.000 0.451 140 Q N -0.411 119.347 119.800 -0.070 0.000 2.124 140 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 140 Q C 2.332 178.288 176.000 -0.072 0.000 0.977 140 Q CA 1.417 57.173 55.803 -0.079 0.000 0.850 140 Q CB -0.194 28.496 28.738 -0.080 0.000 0.901 140 Q HN 0.551 nan 8.270 nan 0.000 0.429 141 R N -0.786 119.663 120.500 -0.084 0.000 2.307 141 R HA 0.011 4.351 4.340 -0.000 0.000 0.199 141 R C 0.945 177.212 176.300 -0.055 0.000 1.000 141 R CA 0.605 56.661 56.100 -0.073 0.000 1.023 141 R CB 0.189 30.433 30.300 -0.095 0.000 0.908 141 R HN 0.393 nan 8.270 nan 0.000 0.473 142 G N 0.607 109.376 108.800 -0.051 0.000 2.132 142 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.234 142 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.234 142 G C 0.621 175.505 174.900 -0.027 0.000 0.989 142 G CA 0.160 45.240 45.100 -0.034 0.000 0.676 142 G HN 0.300 nan 8.290 nan 0.000 0.522 143 E N -0.256 119.920 120.200 -0.040 0.000 2.204 143 E HA -0.072 4.278 4.350 -0.000 0.000 0.195 143 E C 2.450 179.044 176.600 -0.010 0.000 0.990 143 E CA 1.473 57.856 56.400 -0.029 0.000 0.821 143 E CB -0.023 29.646 29.700 -0.052 0.000 0.750 143 E HN 1.037 nan 8.360 nan 0.000 0.477 144 I N -4.339 116.228 120.570 -0.005 0.000 4.009 144 I HA 0.394 4.564 4.170 -0.000 0.000 0.331 144 I C 0.924 177.055 176.117 0.024 0.000 1.462 144 I CA 0.052 61.363 61.300 0.019 0.000 1.117 144 I CB 0.567 38.587 38.000 0.033 0.000 1.091 144 I HN -0.015 nan 8.210 nan 0.000 0.410 145 G N 2.643 111.449 108.800 0.011 0.000 2.539 145 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.256 145 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.256 145 G C -0.080 174.826 174.900 0.009 0.000 1.233 145 G CA 0.254 45.360 45.100 0.010 0.000 0.936 145 G HN 0.723 nan 8.290 nan 0.000 0.571 146 R N -0.258 120.250 120.500 0.013 0.000 2.389 146 R HA 0.447 4.787 4.340 -0.000 0.000 0.295 146 R C 0.153 176.468 176.300 0.025 0.000 1.075 146 R CA -0.426 55.681 56.100 0.012 0.000 1.005 146 R CB 0.510 30.817 30.300 0.012 0.000 0.987 146 R HN 0.471 nan 8.270 nan 0.000 0.452 147 V N 7.722 127.651 119.914 0.024 0.000 2.470 147 V HA 0.043 4.163 4.120 -0.000 0.000 0.276 147 V C 1.321 177.448 176.094 0.054 0.000 1.040 147 V CA 0.143 62.470 62.300 0.045 0.000 1.008 147 V CB 0.947 32.799 31.823 0.050 0.000 0.990 147 V HN 0.814 nan 8.190 nan 0.000 0.477 148 I N 1.268 121.878 120.570 0.067 0.000 3.939 148 I HA 0.414 4.584 4.170 -0.000 0.000 0.313 148 I C 0.613 176.794 176.117 0.108 0.000 1.274 148 I CA 0.424 61.769 61.300 0.076 0.000 1.301 148 I CB 0.444 38.478 38.000 0.057 0.000 1.105 148 I HN 0.593 nan 8.210 nan 0.000 0.427 149 Q N 1.908 121.779 119.800 0.119 0.000 2.426 149 Q HA 0.374 4.714 4.340 -0.000 0.000 0.278 149 Q C -1.201 174.900 176.000 0.168 0.000 1.007 149 Q CA -0.418 55.477 55.803 0.154 0.000 0.850 149 Q CB 2.803 31.604 28.738 0.106 0.000 1.427 149 Q HN 0.405 nan 8.270 nan 0.000 0.391 153 V N -0.827 119.159 119.914 0.120 0.000 2.588 153 V HA 0.969 5.089 4.120 -0.000 0.000 0.304 153 V C 0.307 176.457 176.094 0.093 0.000 1.042 153 V CA -0.225 62.145 62.300 0.116 0.000 0.877 153 V CB 1.840 33.732 31.823 0.115 0.000 0.996 153 V HN 1.743 nan 8.190 nan 0.000 0.425 154 G N 4.487 113.347 108.800 0.099 0.000 4.782 154 G HA2 0.569 4.529 3.960 -0.000 0.000 0.327 154 G HA3 0.569 4.529 3.960 -0.000 0.000 0.327 154 G C -2.579 172.356 174.900 0.059 0.000 1.466 154 G CA -1.331 43.828 45.100 0.098 0.000 1.017 154 G HN 0.669 nan 8.290 nan 0.000 0.543 155 P HA 0.287 nan 4.420 nan 0.000 0.276 155 P C -0.897 176.233 177.300 -0.285 0.000 1.230 155 P CA 0.085 63.167 63.100 -0.031 0.000 0.776 155 P CB 1.527 33.256 31.700 0.048 0.000 0.888 156 H N -0.064 118.846 119.070 -0.267 0.000 2.865 156 H HA 0.524 5.080 4.556 -0.000 0.000 0.372 156 H C 0.002 175.328 175.328 -0.004 0.000 1.173 156 H CA -0.802 55.061 56.048 -0.309 0.000 1.147 156 H CB 1.806 31.013 29.762 -0.925 0.000 1.805 156 H HN 0.285 nan 8.280 nan 0.000 0.553 157 R N 1.607 122.261 120.500 0.256 0.000 2.255 157 R HA 0.167 4.507 4.340 -0.000 0.000 0.326 157 R C -0.604 175.940 176.300 0.407 0.000 0.986 157 R CA -0.538 55.731 56.100 0.282 0.000 0.847 157 R CB 0.695 31.038 30.300 0.072 0.000 1.111 157 R HN 0.751 nan 8.270 nan 0.000 0.452 158 E N 3.558 124.019 120.200 0.436 0.000 2.166 158 E HA 0.099 4.449 4.350 -0.000 0.000 0.279 158 E C -0.446 176.118 176.600 -0.062 0.000 1.095 158 E CA -0.141 56.361 56.400 0.171 0.000 0.888 158 E CB 0.512 30.336 29.700 0.207 0.000 1.041 158 E HN 0.647 nan 8.360 nan 0.000 0.414 159 R N 2.754 123.116 120.500 -0.229 0.000 2.560 159 R HA 0.433 4.773 4.340 -0.000 0.000 0.270 159 R C 0.621 176.763 176.300 -0.264 0.000 1.074 159 R CA 0.127 56.081 56.100 -0.244 0.000 1.140 159 R CB 0.284 30.417 30.300 -0.278 0.000 1.073 159 R HN 0.656 nan 8.270 nan 0.000 0.527 160 G N -1.373 107.320 108.800 -0.178 0.000 2.594 160 G HA2 0.537 4.497 3.960 -0.000 0.000 0.243 160 G HA3 0.537 4.497 3.960 -0.000 0.000 0.243 160 G C 0.913 175.701 174.900 -0.188 0.000 1.229 160 G CA 0.769 45.782 45.100 -0.144 0.000 0.843 160 G HN 2.270 nan 8.290 nan 0.000 0.578 161 A N 0.256 122.986 122.820 -0.151 0.000 2.791 161 A HA -0.150 4.170 4.320 -0.000 0.000 0.292 161 A C 1.099 178.539 177.584 -0.241 0.000 1.487 161 A CA 0.813 52.762 52.037 -0.147 0.000 0.760 161 A CB -1.452 17.483 19.000 -0.108 0.000 1.031 161 A HN 0.674 nan 8.150 nan 0.000 0.503 162 R N -0.025 120.252 120.500 -0.370 0.000 2.643 162 R HA 0.384 4.723 4.340 -0.000 0.000 0.270 162 R C -1.935 174.113 176.300 -0.419 0.000 1.061 162 R CA -1.304 54.423 56.100 -0.622 0.000 1.107 162 R CB -0.469 29.068 30.300 -1.272 0.000 0.999 162 R HN 0.565 nan 8.270 nan 0.000 0.460 163 P HA 0.070 nan 4.420 nan 0.000 0.272 163 P C -0.177 176.936 177.300 -0.313 0.000 1.230 163 P CA -0.370 62.526 63.100 -0.340 0.000 0.788 163 P CB 0.663 32.137 31.700 -0.376 0.000 0.949 164 D N 0.688 121.052 120.400 -0.060 0.000 2.158 164 D HA -0.163 4.477 4.640 -0.000 0.000 0.197 164 D C 1.870 178.227 176.300 0.096 0.000 0.995 164 D CA 1.338 55.380 54.000 0.070 0.000 0.846 164 D CB -0.535 40.340 40.800 0.125 0.000 0.941 164 D HN 0.639 nan 8.370 nan 0.000 0.456 165 W N 0.570 121.913 121.300 0.073 0.000 2.392 165 W HA -0.161 4.498 4.660 -0.000 0.000 0.279 165 W C 1.772 178.336 176.519 0.075 0.000 1.225 165 W CA -0.046 57.351 57.345 0.087 0.000 1.233 165 W CB -1.312 28.196 29.460 0.081 0.000 1.122 165 W HN -0.074 nan 8.180 nan 0.000 0.561 166 F N 1.623 121.056 119.950 -0.862 0.000 2.250 166 F HA -0.204 4.323 4.527 -0.000 0.000 0.301 166 F C 1.378 176.620 175.800 -0.931 0.000 1.077 166 F CA 1.518 58.824 58.000 -1.157 0.000 1.348 166 F CB -0.562 37.488 39.000 -1.585 0.000 1.040 166 F HN -0.225 nan 8.300 nan 0.000 0.509 167 Y N -0.365 119.750 120.300 -0.308 0.000 2.485 167 Y HA 0.279 4.829 4.550 0.000 0.000 0.260 167 Y C 0.144 176.124 175.900 0.132 0.000 1.173 167 Y CA -0.365 57.540 58.100 -0.325 0.000 1.252 167 Y CB -0.146 37.911 38.460 -0.672 0.000 1.123 167 Y HN -0.082 nan 8.280 nan 0.000 0.524 168 Q N 1.191 121.223 119.800 0.386 0.000 2.413 168 Q HA 0.162 4.502 4.340 -0.000 0.000 0.258 168 Q C 0.885 176.963 176.000 0.129 0.000 1.037 168 Q CA -0.312 55.665 55.803 0.289 0.000 0.764 168 Q CB 1.566 30.442 28.738 0.230 0.000 1.217 168 Q HN 0.552 nan 8.270 nan 0.000 0.490 169 K N 2.127 122.462 120.400 -0.109 0.000 2.281 169 K HA -0.196 4.124 4.320 -0.000 0.000 0.203 169 K C 1.421 177.792 176.600 -0.381 0.000 1.046 169 K CA 1.308 57.210 56.287 -0.643 0.000 0.938 169 K CB 0.022 32.289 32.500 -0.388 0.000 0.737 169 K HN 0.371 nan 8.250 nan 0.000 0.458 170 R N 0.970 121.385 120.500 -0.143 0.000 2.152 170 R HA -0.113 4.227 4.340 -0.000 0.000 0.232 170 R C 1.694 177.963 176.300 -0.052 0.000 1.117 170 R CA 1.457 57.509 56.100 -0.079 0.000 0.981 170 R CB -0.247 30.042 30.300 -0.019 0.000 0.870 170 R HN 0.394 nan 8.270 nan 0.000 0.451 171 Q N 0.051 119.854 119.800 0.004 0.000 2.324 171 Q HA -0.026 4.314 4.340 -0.000 0.000 0.207 171 Q C 1.289 177.358 176.000 0.115 0.000 0.928 171 Q CA 0.993 56.843 55.803 0.077 0.000 0.890 171 Q CB 0.225 29.087 28.738 0.207 0.000 1.001 171 Q HN 0.652 nan 8.270 nan 0.000 0.517 172 Y N -2.723 117.668 120.300 0.152 0.000 2.481 172 Y HA 0.506 5.056 4.550 -0.000 0.000 0.258 172 Y C 1.178 177.120 175.900 0.069 0.000 1.103 172 Y CA 0.435 58.637 58.100 0.170 0.000 1.287 172 Y CB 0.394 39.012 38.460 0.263 0.000 1.108 172 Y HN 0.046 nan 8.280 nan 0.000 0.529 173 G N -0.524 108.059 108.800 -0.361 0.000 2.253 173 G HA2 0.168 4.128 3.960 -0.000 0.000 0.209 173 G HA3 0.168 4.128 3.960 -0.000 0.000 0.209 173 G C 0.754 175.486 174.900 -0.279 0.000 0.997 173 G CA -0.015 44.956 45.100 -0.215 0.000 0.640 173 G HN 1.511 nan 8.290 nan 0.000 0.496 174 G N -1.155 107.299 108.800 -0.577 0.000 2.662 174 G HA2 0.129 4.089 3.960 -0.000 0.000 0.686 174 G HA3 0.129 4.089 3.960 -0.000 0.000 0.686 174 G C 0.652 175.643 174.900 0.152 0.000 1.271 174 G CA 0.020 44.988 45.100 -0.220 0.000 0.816 174 G HN 1.256 nan 8.290 nan 0.000 0.608 175 I N 0.263 120.938 120.570 0.175 0.000 2.315 175 I HA -0.024 4.146 4.170 -0.000 0.000 0.248 175 I C 2.493 178.682 176.117 0.120 0.000 1.117 175 I CA 1.269 62.676 61.300 0.178 0.000 1.404 175 I CB -0.172 37.886 38.000 0.097 0.000 1.071 175 I HN 0.520 nan 8.210 nan 0.000 0.419 176 L N -0.341 120.941 121.223 0.098 0.000 2.179 176 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 176 L C 2.771 179.698 176.870 0.095 0.000 1.096 176 L CA 0.751 55.672 54.840 0.133 0.000 0.779 176 L CB -0.756 41.375 42.059 0.119 0.000 0.922 176 L HN 0.454 nan 8.230 nan 0.000 0.443 177 C N 0.012 119.351 119.300 0.065 0.000 2.446 177 C HA -0.158 4.302 4.460 -0.000 0.000 0.277 177 C C 2.309 177.318 174.990 0.031 0.000 1.275 177 C CA 1.352 60.396 59.018 0.044 0.000 1.727 177 C CB -0.359 27.397 27.740 0.025 0.000 2.010 177 C HN 0.616 nan 8.230 nan 0.000 0.486 178 D N 0.475 120.918 120.400 0.072 0.000 2.162 178 D HA -0.023 4.617 4.640 -0.000 0.000 0.252 178 D C 1.814 178.073 176.300 -0.068 0.000 1.095 178 D CA 1.783 55.818 54.000 0.058 0.000 0.928 178 D CB -0.438 40.498 40.800 0.225 0.000 0.989 178 D HN 0.519 nan 8.370 nan 0.000 0.401 179 I N -1.689 118.853 120.570 -0.045 0.000 2.676 179 I HA 0.195 4.365 4.170 -0.000 0.000 0.259 179 I C 2.082 178.149 176.117 -0.083 0.000 1.194 179 I CA 1.092 62.323 61.300 -0.114 0.000 1.473 179 I CB -0.799 37.011 38.000 -0.317 0.000 1.096 179 I HN 0.128 nan 8.210 nan 0.000 0.443 180 G N 1.814 110.582 108.800 -0.053 0.000 2.443 180 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.219 180 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.219 180 G C 1.690 176.437 174.900 -0.256 0.000 1.131 180 G CA 0.655 45.672 45.100 -0.138 0.000 0.775 180 G HN 0.516 nan 8.290 nan 0.000 0.547 181 I N -0.094 120.386 120.570 -0.151 0.000 2.264 181 I HA -0.210 3.960 4.170 -0.000 0.000 0.248 181 I C 2.510 178.609 176.117 -0.031 0.000 1.111 181 I CA 1.103 62.352 61.300 -0.084 0.000 1.382 181 I CB -0.048 37.927 38.000 -0.043 0.000 1.060 181 I HN 0.179 nan 8.210 nan 0.000 0.418 182 H N 0.613 119.684 119.070 0.002 0.000 2.353 182 H HA -0.141 4.415 4.556 -0.000 0.000 0.300 182 H C 2.249 177.508 175.328 -0.116 0.000 1.090 182 H CA 1.197 57.254 56.048 0.016 0.000 1.327 182 H CB -0.326 29.455 29.762 0.031 0.000 1.383 182 H HN 0.454 nan 8.280 nan 0.000 0.508 183 Q N 0.319 120.016 119.800 -0.170 0.000 2.119 183 Q HA -0.054 4.286 4.340 -0.000 0.000 0.201 183 Q C 2.705 178.516 176.000 -0.316 0.000 0.972 183 Q CA 0.685 56.248 55.803 -0.400 0.000 0.847 183 Q CB -0.215 27.855 28.738 -1.114 0.000 0.903 183 Q HN 0.502 nan 8.270 nan 0.000 0.433 184 I N 0.854 121.226 120.570 -0.331 0.000 2.286 184 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 184 I C 2.556 178.714 176.117 0.069 0.000 1.104 184 I CA 0.873 62.160 61.300 -0.021 0.000 1.397 184 I CB -0.211 37.791 38.000 0.003 0.000 1.072 184 I HN 0.176 nan 8.210 nan 0.000 0.417 185 E N 1.408 121.563 120.200 -0.074 0.000 2.085 185 E HA -0.291 4.059 4.350 -0.000 0.000 0.194 185 E C 2.107 178.684 176.600 -0.039 0.000 0.994 185 E CA 1.937 58.203 56.400 -0.223 0.000 0.801 185 E CB -0.089 29.206 29.700 -0.676 0.000 0.743 185 E HN 0.703 nan 8.360 nan 0.000 0.453 186 Q N -0.617 119.208 119.800 0.042 0.000 2.172 186 Q HA -0.129 4.211 4.340 -0.000 0.000 0.200 186 Q C 2.271 178.480 176.000 0.349 0.000 0.964 186 Q CA 1.154 57.081 55.803 0.208 0.000 0.855 186 Q CB -0.819 28.082 28.738 0.272 0.000 0.918 186 Q HN 0.265 nan 8.270 nan 0.000 0.444 187 F N 2.211 122.259 119.950 0.164 0.000 2.095 187 F HA -0.166 4.362 4.527 0.001 0.000 0.298 187 F C 1.725 177.623 175.800 0.164 0.000 1.104 187 F CA 1.445 59.547 58.000 0.170 0.000 1.232 187 F CB -0.326 38.749 39.000 0.125 0.000 0.987 187 F HN 0.016 nan 8.300 nan 0.000 0.475 188 L N -1.027 120.010 121.223 -0.310 0.000 2.017 188 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 188 L C 2.469 179.235 176.870 -0.173 0.000 1.073 188 L CA 1.831 56.457 54.840 -0.356 0.000 0.745 188 L CB -1.157 40.896 42.059 -0.011 0.000 0.894 188 L HN 0.278 nan 8.230 nan 0.000 0.432 189 Y N 0.161 120.373 120.300 -0.147 0.000 2.114 189 Y HA -0.284 4.266 4.550 -0.001 0.000 0.284 189 Y C 2.279 177.983 175.900 -0.327 0.000 1.143 189 Y CA 1.682 59.595 58.100 -0.310 0.000 1.135 189 Y CB -0.373 37.824 38.460 -0.440 0.000 0.980 189 Y HN -0.043 nan 8.280 nan 0.000 0.499 190 F N -0.309 119.592 119.950 -0.080 0.000 2.407 190 F HA -0.083 4.444 4.527 -0.001 0.000 0.299 190 F C 2.531 178.226 175.800 -0.175 0.000 1.097 190 F CA 1.554 59.482 58.000 -0.120 0.000 1.422 190 F CB -0.812 38.217 39.000 0.048 0.000 1.067 190 F HN 0.183 nan 8.300 nan 0.000 0.539 191 T N -3.628 110.880 114.554 -0.076 0.000 3.081 191 T HA 0.322 4.672 4.350 -0.000 0.000 0.250 191 T C 1.734 176.327 174.700 -0.178 0.000 1.100 191 T CA 0.504 62.531 62.100 -0.121 0.000 1.038 191 T CB -0.139 68.615 68.868 -0.189 0.000 0.962 191 T HN 0.390 nan 8.240 nan 0.000 0.516 192 G N 1.752 110.400 108.800 -0.254 0.000 2.176 192 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.252 192 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.252 192 G C -0.174 174.620 174.900 -0.176 0.000 1.024 192 G CA -0.185 44.773 45.100 -0.236 0.000 0.755 192 G HN 0.603 nan 8.290 nan 0.000 0.507 193 N N 0.046 118.625 118.700 -0.203 0.000 2.479 193 N HA 0.415 5.155 4.740 -0.000 0.000 0.285 193 N C 1.512 176.987 175.510 -0.058 0.000 1.075 193 N CA 0.601 53.572 53.050 -0.131 0.000 0.967 193 N CB 1.294 39.673 38.487 -0.179 0.000 1.137 193 N HN 0.387 nan 8.380 nan 0.000 0.472 194 T N -1.890 112.660 114.554 -0.008 0.000 3.040 194 T HA 0.142 4.492 4.350 -0.000 0.000 0.250 194 T C 0.426 175.163 174.700 0.061 0.000 1.058 194 T CA 0.009 62.134 62.100 0.041 0.000 0.988 194 T CB 0.160 69.049 68.868 0.035 0.000 0.993 194 T HN 0.426 nan 8.240 nan 0.000 0.519 195 N N -0.011 118.724 118.700 0.058 0.000 2.494 195 N HA 0.699 5.439 4.740 -0.000 0.000 0.270 195 N C -1.813 173.768 175.510 0.118 0.000 1.285 195 N CA -0.145 52.955 53.050 0.083 0.000 0.812 195 N CB 2.008 40.536 38.487 0.068 0.000 1.557 195 N HN 0.398 nan 8.380 nan 0.000 0.487 196 A N 0.682 123.592 122.820 0.150 0.000 2.599 196 A HA 0.792 5.111 4.320 -0.000 0.000 0.290 196 A C -1.538 176.130 177.584 0.140 0.000 1.101 196 A CA -0.781 51.377 52.037 0.201 0.000 0.674 196 A CB 1.288 20.528 19.000 0.400 0.000 1.277 196 A HN 0.782 nan 8.150 nan 0.000 0.419 197 R N 0.108 120.677 120.500 0.115 0.000 2.740 197 R HA 0.749 5.089 4.340 -0.000 0.000 0.282 197 R C -1.510 174.821 176.300 0.051 0.000 0.969 197 R CA -0.718 55.426 56.100 0.073 0.000 0.918 197 R CB 1.553 31.886 30.300 0.055 0.000 1.175 197 R HN 0.346 nan 8.270 nan 0.000 0.464 198 V N 3.605 123.541 119.914 0.038 0.000 2.439 198 V HA 0.008 4.128 4.120 -0.000 0.000 0.271 198 V C 1.354 177.452 176.094 0.006 0.000 1.040 198 V CA -0.249 62.060 62.300 0.014 0.000 1.002 198 V CB 1.206 33.041 31.823 0.020 0.000 1.000 198 V HN 0.745 nan 8.190 nan 0.000 0.477 199 V N 3.728 123.638 119.914 -0.006 0.000 2.346 199 V HA 0.015 4.135 4.120 -0.000 0.000 0.244 199 V C 0.995 177.088 176.094 -0.001 0.000 1.037 199 V CA 1.835 64.135 62.300 -0.000 0.000 1.029 199 V CB 0.012 31.835 31.823 -0.000 0.000 0.663 199 V HN 0.926 nan 8.190 nan 0.000 0.454 200 T N -1.087 113.460 114.554 -0.012 0.000 2.830 200 T HA 0.544 4.894 4.350 -0.000 0.000 0.322 200 T C -1.412 173.269 174.700 -0.032 0.000 1.501 200 T CA 0.140 62.234 62.100 -0.009 0.000 1.036 200 T CB 1.803 70.674 68.868 0.006 0.000 1.379 200 T HN 0.502 nan 8.240 nan 0.000 0.493 201 S N 2.273 117.958 115.700 -0.025 0.000 2.570 201 S HA 0.828 5.298 4.470 -0.000 0.000 0.270 201 S C -1.722 172.873 174.600 -0.008 0.000 1.149 201 S CA -0.935 57.233 58.200 -0.053 0.000 0.837 201 S CB 2.258 65.419 63.200 -0.065 0.000 1.124 201 S HN 0.750 nan 8.310 nan 0.000 0.465 202 Q N 0.285 120.086 119.800 0.001 0.000 2.379 202 Q HA 0.732 5.072 4.340 -0.000 0.000 0.278 202 Q C -1.270 174.781 176.000 0.084 0.000 1.068 202 Q CA -0.884 54.963 55.803 0.073 0.000 0.816 202 Q CB 2.619 31.458 28.738 0.168 0.000 1.387 202 Q HN 0.949 nan 8.270 nan 0.000 0.413 203 T N -1.964 112.648 114.554 0.096 0.000 2.883 203 T HA 0.968 5.318 4.350 -0.000 0.000 0.296 203 T C -1.008 173.750 174.700 0.098 0.000 1.117 203 T CA -0.767 61.397 62.100 0.106 0.000 1.006 203 T CB 2.080 70.973 68.868 0.041 0.000 1.191 203 T HN 0.754 nan 8.240 nan 0.000 0.508 204 A N 1.200 124.077 122.820 0.096 0.000 2.608 204 A HA 0.754 5.074 4.320 -0.000 0.000 0.292 204 A C -1.546 176.019 177.584 -0.031 0.000 1.066 204 A CA -0.893 51.082 52.037 -0.104 0.000 0.676 204 A CB 1.596 20.277 19.000 -0.533 0.000 1.277 204 A HN 0.841 nan 8.150 nan 0.000 0.413 205 N N 0.861 119.519 118.700 -0.071 0.000 2.626 205 N HA 0.355 5.095 4.740 -0.000 0.000 0.249 205 N C -0.889 174.718 175.510 0.163 0.000 1.021 205 N CA -0.220 52.906 53.050 0.128 0.000 0.886 205 N CB 0.520 39.104 38.487 0.161 0.000 1.149 205 N HN 0.569 nan 8.380 nan 0.000 0.517 206 Y N 1.086 121.630 120.300 0.407 0.000 2.476 206 Y HA 0.112 4.661 4.550 -0.000 0.000 0.283 206 Y C 1.318 177.507 175.900 0.481 0.000 1.109 206 Y CA 0.669 58.985 58.100 0.360 0.000 1.246 206 Y CB 0.292 38.924 38.460 0.287 0.000 1.068 206 Y HN 0.653 nan 8.280 nan 0.000 0.552 207 H N -2.196 117.262 119.070 0.646 0.000 3.297 207 H HA 0.274 4.830 4.556 -0.000 0.000 0.254 207 H C -0.882 174.594 175.328 0.246 0.000 1.192 207 H CA -0.195 56.132 56.048 0.464 0.000 1.058 207 H CB -0.121 30.065 29.762 0.706 0.000 1.777 207 H HN 0.102 nan 8.280 nan 0.000 0.696 208 H N 0.306 119.626 119.070 0.416 0.000 2.471 208 H HA 0.221 4.777 4.556 -0.000 0.000 0.234 208 H C -1.877 173.649 175.328 0.330 0.000 1.388 208 H CA -1.750 54.543 56.048 0.409 0.000 1.198 208 H CB 0.925 30.958 29.762 0.453 0.000 1.714 208 H HN 0.255 nan 8.280 nan 0.000 0.536 209 P HA -0.199 nan 4.420 nan 0.000 0.226 209 P C 1.159 178.558 177.300 0.165 0.000 1.153 209 P CA 1.181 64.405 63.100 0.208 0.000 0.777 209 P CB 0.313 32.085 31.700 0.120 0.000 0.794 210 H N -1.917 117.092 119.070 -0.101 0.000 2.546 210 H HA 0.008 4.564 4.556 -0.000 0.000 0.277 210 H C 0.082 175.129 175.328 -0.469 0.000 1.004 210 H CA 0.631 56.503 56.048 -0.293 0.000 1.231 210 H CB -1.102 28.410 29.762 -0.415 0.000 1.382 210 H HN 0.254 nan 8.280 nan 0.000 0.580 211 H N 1.531 120.473 119.070 -0.214 0.000 2.380 211 H HA 0.192 4.748 4.556 0.000 0.000 0.231 211 H C -1.965 173.405 175.328 0.071 0.000 1.415 211 H CA -1.791 54.148 56.048 -0.181 0.000 1.433 211 H CB 1.648 31.143 29.762 -0.445 0.000 1.544 211 H HN 0.303 nan 8.280 nan 0.000 0.503 212 P HA -0.033 nan 4.420 nan 0.000 0.237 212 P C 0.870 178.274 177.300 0.172 0.000 1.178 212 P CA 0.628 63.825 63.100 0.163 0.000 0.766 212 P CB 0.705 32.467 31.700 0.104 0.000 0.876 213 E N -0.993 119.327 120.200 0.199 0.000 2.489 213 E HA 0.093 4.443 4.350 -0.000 0.000 0.193 213 E C 0.236 176.995 176.600 0.266 0.000 1.057 213 E CA -0.296 56.214 56.400 0.183 0.000 0.866 213 E CB -0.404 29.391 29.700 0.158 0.000 0.916 213 E HN 0.275 nan 8.360 nan 0.000 0.500 214 F N 1.722 121.754 119.950 0.138 0.000 2.377 214 F HA 0.259 4.786 4.527 -0.000 0.000 0.328 214 F C 0.092 175.958 175.800 0.110 0.000 1.094 214 F CA -1.015 57.059 58.000 0.123 0.000 1.093 214 F CB 0.920 39.958 39.000 0.063 0.000 1.214 214 F HN -0.287 nan 8.300 nan 0.000 0.518 215 E N 2.905 122.774 120.200 -0.551 0.000 2.158 215 E HA 0.169 4.519 4.350 -0.000 0.000 0.271 215 E C -0.713 175.413 176.600 -0.790 0.000 0.911 215 E CA -0.369 55.779 56.400 -0.421 0.000 0.767 215 E CB 1.202 30.829 29.700 -0.123 0.000 1.120 215 E HN 0.587 nan 8.360 nan 0.000 0.405 216 D N 2.268 122.504 120.400 -0.272 0.000 2.398 216 D HA 0.066 4.706 4.640 -0.000 0.000 0.210 216 D C -0.243 176.342 176.300 0.476 0.000 1.094 216 D CA -0.156 53.845 54.000 0.003 0.000 0.839 216 D CB 0.181 41.022 40.800 0.069 0.000 0.963 216 D HN 0.226 nan 8.370 nan 0.000 0.506 217 F N 0.049 120.163 119.950 0.274 0.000 2.628 217 F HA 0.618 5.145 4.527 0.000 0.000 0.309 217 F C -0.977 174.928 175.800 0.175 0.000 1.108 217 F CA -0.343 57.858 58.000 0.334 0.000 0.971 217 F CB 1.936 41.270 39.000 0.557 0.000 1.279 217 F HN 0.002 nan 8.300 nan 0.000 0.441 218 G N 3.337 111.795 108.800 -0.570 0.000 2.673 218 G HA2 0.548 4.508 3.960 -0.000 0.000 0.292 218 G HA3 0.548 4.508 3.960 -0.000 0.000 0.292 218 G C -2.587 171.921 174.900 -0.654 0.000 1.450 218 G CA -0.586 44.277 45.100 -0.394 0.000 0.837 218 G HN 0.839 nan 8.290 nan 0.000 0.505 219 D N -0.942 119.189 120.400 -0.448 0.000 2.583 219 D HA 0.840 5.480 4.640 -0.000 0.000 0.248 219 D C -0.254 175.672 176.300 -0.624 0.000 1.209 219 D CA -0.198 53.432 54.000 -0.617 0.000 0.848 219 D CB 1.626 42.219 40.800 -0.346 0.000 1.431 219 D HN 1.379 nan 8.370 nan 0.000 0.436 223 L N 1.519 122.742 121.223 -0.001 0.000 2.343 223 L HA 0.899 5.238 4.340 -0.000 0.000 0.278 223 L C 0.277 177.269 176.870 0.203 0.000 0.996 223 L CA 0.138 55.035 54.840 0.096 0.000 0.831 223 L CB 1.442 43.541 42.059 0.066 0.000 1.232 223 L HN 0.632 nan 8.230 nan 0.000 0.413 224 G N 2.473 111.469 108.800 0.326 0.000 2.503 224 G HA2 0.175 4.135 3.960 -0.000 0.000 0.257 224 G HA3 0.175 4.135 3.960 -0.000 0.000 0.257 224 G C 0.193 175.181 174.900 0.148 0.000 1.214 224 G CA -0.341 44.932 45.100 0.289 0.000 0.839 224 G HN 0.741 nan 8.290 nan 0.000 0.559 225 D N -0.022 120.441 120.400 0.106 0.000 2.310 225 D HA -0.115 4.525 4.640 -0.000 0.000 0.212 225 D C 2.014 178.344 176.300 0.051 0.000 0.965 225 D CA 0.926 54.967 54.000 0.069 0.000 0.879 225 D CB 0.176 41.009 40.800 0.054 0.000 0.921 225 D HN 0.545 nan 8.370 nan 0.000 0.510 226 N N -0.648 118.080 118.700 0.047 0.000 2.398 226 N HA 0.065 4.805 4.740 -0.000 0.000 0.188 226 N C 1.373 176.909 175.510 0.044 0.000 1.122 226 N CA 0.872 53.941 53.050 0.032 0.000 0.866 226 N CB 0.403 38.895 38.487 0.008 0.000 0.970 226 N HN 0.116 nan 8.380 nan 0.000 0.462 227 G N -1.132 107.708 108.800 0.067 0.000 2.258 227 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.233 227 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.233 227 G C 0.318 175.275 174.900 0.095 0.000 1.006 227 G CA 0.096 45.238 45.100 0.070 0.000 0.620 227 G HN 0.805 nan 8.290 nan 0.000 0.511 228 A N 0.090 122.977 122.820 0.112 0.000 2.445 228 A HA 0.675 4.995 4.320 -0.000 0.000 0.242 228 A C 0.574 178.318 177.584 0.266 0.000 1.075 228 A CA 1.690 53.822 52.037 0.159 0.000 0.777 228 A CB 0.613 19.695 19.000 0.137 0.000 1.013 228 A HN 1.366 nan 8.150 nan 0.000 0.493 229 T N -0.227 114.485 114.554 0.263 0.000 2.916 229 T HA 0.718 5.068 4.350 -0.000 0.000 0.292 229 T C -0.122 174.706 174.700 0.213 0.000 1.064 229 T CA 0.140 62.370 62.100 0.217 0.000 1.011 229 T CB 1.582 70.508 68.868 0.098 0.000 1.152 229 T HN 1.499 nan 8.240 nan 0.000 0.510 230 G N 1.247 109.966 108.800 -0.135 0.000 2.682 230 G HA2 0.595 4.555 3.960 -0.000 0.000 0.300 230 G HA3 0.595 4.555 3.960 -0.000 0.000 0.300 230 G C -2.320 172.532 174.900 -0.080 0.000 1.391 230 G CA -0.531 44.478 45.100 -0.152 0.000 0.990 230 G HN 0.696 nan 8.290 nan 0.000 0.501 231 Y N 1.969 122.252 120.300 -0.028 0.000 2.485 231 Y HA 0.810 5.360 4.550 -0.000 0.000 0.345 231 Y C -1.143 174.827 175.900 0.116 0.000 0.998 231 Y CA -1.774 56.308 58.100 -0.029 0.000 1.059 231 Y CB 1.908 40.348 38.460 -0.034 0.000 1.234 231 Y HN 0.738 nan 8.280 nan 0.000 0.461 232 F N 4.040 123.372 119.950 -1.030 0.000 2.645 232 F HA 0.742 5.269 4.527 0.000 0.000 0.310 232 F C -1.865 173.394 175.800 -0.901 0.000 1.102 232 F CA -1.181 56.388 58.000 -0.719 0.000 0.952 232 F CB 1.600 40.425 39.000 -0.291 0.000 1.326 232 F HN 0.510 nan 8.300 nan 0.000 0.456 233 R N 2.270 122.632 120.500 -0.230 0.000 2.575 233 R HA 0.702 5.042 4.340 -0.000 0.000 0.293 233 R C -2.116 174.178 176.300 -0.010 0.000 0.983 233 R CA -0.229 55.743 56.100 -0.214 0.000 0.887 233 R CB 1.680 31.961 30.300 -0.031 0.000 1.184 233 R HN 1.025 nan 8.270 nan 0.000 0.445 234 C N 2.938 122.177 119.300 -0.102 0.000 2.614 234 C HA 0.710 5.169 4.460 -0.000 0.000 0.320 234 C C -0.753 174.181 174.990 -0.094 0.000 1.200 234 C CA -0.385 58.614 59.018 -0.032 0.000 1.700 234 C CB 1.794 29.543 27.740 0.016 0.000 2.275 234 C HN 0.954 nan 8.230 nan 0.000 0.492 235 D N -0.448 119.943 120.400 -0.014 0.000 2.694 235 D HA 0.106 4.746 4.640 -0.000 0.000 0.260 235 D C -1.697 174.590 176.300 -0.023 0.000 1.250 235 D CA -0.492 53.607 54.000 0.165 0.000 0.763 235 D CB 0.705 41.815 40.800 0.516 0.000 1.311 235 D HN 0.670 nan 8.370 nan 0.000 0.420 236 W N 0.730 122.126 121.300 0.160 0.000 2.390 236 W HA 0.391 5.051 4.660 0.000 0.000 0.397 236 W C 0.245 176.747 176.519 -0.029 0.000 0.839 236 W CA -0.670 56.724 57.345 0.082 0.000 2.576 236 W CB 0.138 29.641 29.460 0.072 0.000 1.346 236 W HN 0.264 nan 8.180 nan 0.000 0.708 237 F N -0.452 119.747 119.950 0.415 0.000 2.653 237 F HA 0.164 4.690 4.527 -0.000 0.000 0.304 237 F C 1.320 177.263 175.800 0.239 0.000 1.092 237 F CA 0.028 58.232 58.000 0.340 0.000 1.279 237 F CB -0.037 39.117 39.000 0.257 0.000 1.044 237 F HN -0.397 nan 8.300 nan 0.000 0.564 238 T N 4.747 119.499 114.554 0.330 0.000 2.866 238 T HA 0.024 4.374 4.350 -0.000 0.000 0.293 238 T C -1.998 172.833 174.700 0.218 0.000 1.005 238 T CA -0.587 61.648 62.100 0.227 0.000 1.162 238 T CB 0.262 69.232 68.868 0.169 0.000 0.968 238 T HN -0.012 nan 8.240 nan 0.000 0.530 239 P HA 0.365 nan 4.420 nan 0.000 0.278 239 P C 0.222 177.597 177.300 0.124 0.000 1.266 239 P CA -0.576 62.618 63.100 0.157 0.000 0.807 239 P CB 0.944 32.723 31.700 0.132 0.000 1.094 240 D N 0.540 121.004 120.400 0.107 0.000 2.263 240 D HA -0.056 4.584 4.640 -0.000 0.000 0.208 240 D C 2.038 178.385 176.300 0.078 0.000 0.971 240 D CA 1.377 55.428 54.000 0.085 0.000 0.867 240 D CB -0.710 40.132 40.800 0.071 0.000 0.929 240 D HN 0.607 nan 8.370 nan 0.000 0.492 241 G N -0.017 108.828 108.800 0.076 0.000 2.650 241 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.214 241 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.214 241 G C 0.659 175.601 174.900 0.070 0.000 1.136 241 G CA -0.245 44.894 45.100 0.066 0.000 0.789 241 G HN 0.173 nan 8.290 nan 0.000 0.536 242 L N 2.049 123.322 121.223 0.084 0.000 2.453 242 L HA 0.230 4.570 4.340 -0.000 0.000 0.272 242 L C 1.885 178.808 176.870 0.089 0.000 1.182 242 L CA 0.418 55.309 54.840 0.086 0.000 0.858 242 L CB 1.205 43.324 42.059 0.099 0.000 1.120 242 L HN 0.093 nan 8.230 nan 0.000 0.474 243 S N 2.823 118.568 115.700 0.076 0.000 2.555 243 S HA 0.108 4.578 4.470 -0.000 0.000 0.230 243 S C 0.395 175.036 174.600 0.069 0.000 0.978 243 S CA 0.300 58.540 58.200 0.068 0.000 0.934 243 S CB -0.763 62.468 63.200 0.052 0.000 0.766 243 S HN 0.587 nan 8.310 nan 0.000 0.533 244 V N -5.031 114.934 119.914 0.085 0.000 3.156 244 V HA 0.562 4.682 4.120 -0.000 0.000 0.310 244 V C 0.125 176.321 176.094 0.170 0.000 1.234 244 V CA -1.263 61.070 62.300 0.055 0.000 1.065 244 V CB 0.303 32.141 31.823 0.025 0.000 1.088 244 V HN 0.226 nan 8.190 nan 0.000 0.451 245 W N 0.808 122.090 121.300 -0.030 0.000 2.800 245 W HA 0.636 5.296 4.660 0.000 0.000 0.249 245 W C 0.998 177.477 176.519 -0.067 0.000 1.294 245 W CA 0.433 57.762 57.345 -0.027 0.000 1.402 245 W CB -0.517 28.927 29.460 -0.027 0.000 1.126 245 W HN 1.117 nan 8.180 nan 0.000 0.652 246 G N -0.084 108.716 108.800 0.000 0.000 2.658 246 G HA2 0.121 4.081 3.960 -0.000 0.000 0.301 246 G HA3 0.121 4.081 3.960 -0.000 0.000 0.301 246 G C -1.750 173.164 174.900 0.023 0.000 1.481 246 G CA -0.796 44.264 45.100 -0.066 0.000 0.931 246 G HN -0.223 nan 8.290 nan 0.000 0.573 247 D N 1.335 121.771 120.400 0.060 0.000 2.713 247 D HA 0.393 5.033 4.640 -0.000 0.000 0.229 247 D C 1.153 177.521 176.300 0.113 0.000 1.136 247 D CA 0.145 54.213 54.000 0.113 0.000 1.010 247 D CB -0.162 40.691 40.800 0.088 0.000 1.084 247 D HN 0.604 nan 8.370 nan 0.000 0.495 248 G N 2.068 110.992 108.800 0.206 0.000 2.378 248 G HA2 0.409 4.369 3.960 -0.000 0.000 0.255 248 G HA3 0.409 4.369 3.960 -0.000 0.000 0.255 248 G C -0.006 174.918 174.900 0.041 0.000 1.270 248 G CA -0.456 44.736 45.100 0.154 0.000 0.876 248 G HN 0.363 nan 8.290 nan 0.000 0.521 249 R N 0.569 121.088 120.500 0.032 0.000 2.764 249 R HA 0.592 4.932 4.340 -0.000 0.000 0.270 249 R C -1.836 174.476 176.300 0.020 0.000 1.014 249 R CA -0.991 55.116 56.100 0.011 0.000 0.904 249 R CB 2.211 32.535 30.300 0.040 0.000 1.236 249 R HN 0.430 nan 8.270 nan 0.000 0.466 250 L N 0.145 121.369 121.223 0.001 0.000 2.464 250 L HA 0.484 4.824 4.340 -0.000 0.000 0.266 250 L C -1.291 175.576 176.870 -0.005 0.000 0.965 250 L CA 0.051 54.888 54.840 -0.006 0.000 0.833 250 L CB 2.646 44.662 42.059 -0.071 0.000 1.296 250 L HN 0.586 nan 8.230 nan 0.000 0.405 251 T N 6.157 120.729 114.554 0.030 0.000 2.770 251 T HA 0.620 4.970 4.350 -0.000 0.000 0.283 251 T C -0.220 174.501 174.700 0.034 0.000 0.988 251 T CA -0.051 62.082 62.100 0.055 0.000 0.957 251 T CB 0.596 69.510 68.868 0.078 0.000 0.930 251 T HN 0.404 nan 8.240 nan 0.000 0.443 252 I N 4.087 124.667 120.570 0.018 0.000 2.330 252 I HA 0.355 4.525 4.170 -0.000 0.000 0.289 252 I C -0.566 175.606 176.117 0.091 0.000 1.001 252 I CA -0.896 60.408 61.300 0.007 0.000 1.193 252 I CB 1.235 39.169 38.000 -0.110 0.000 1.345 252 I HN 0.303 nan 8.210 nan 0.000 0.461 253 L N 6.838 128.115 121.223 0.091 0.000 2.264 253 L HA 0.765 5.105 4.340 -0.000 0.000 0.289 253 L C 0.243 177.166 176.870 0.089 0.000 1.044 253 L CA 0.342 55.240 54.840 0.097 0.000 0.807 253 L CB 1.023 43.111 42.059 0.049 0.000 1.192 253 L HN 0.620 nan 8.230 nan 0.000 0.425 254 G N 1.469 110.331 108.800 0.103 0.000 2.568 254 G HA2 0.422 4.382 3.960 -0.000 0.000 0.313 254 G HA3 0.422 4.382 3.960 -0.000 0.000 0.313 254 G C 0.573 175.514 174.900 0.069 0.000 1.227 254 G CA 0.192 45.337 45.100 0.075 0.000 0.979 254 G HN 0.708 nan 8.290 nan 0.000 0.486 255 T N -2.563 112.021 114.554 0.050 0.000 2.962 255 T HA -0.004 4.346 4.350 -0.000 0.000 0.270 255 T C 1.170 175.898 174.700 0.047 0.000 1.088 255 T CA 1.646 63.772 62.100 0.042 0.000 1.127 255 T CB 0.044 68.930 68.868 0.030 0.000 0.883 255 T HN 0.541 nan 8.240 nan 0.000 0.493 256 E N 0.253 120.483 120.200 0.050 0.000 2.562 256 E HA 0.485 4.835 4.350 -0.000 0.000 0.214 256 E C 0.762 177.400 176.600 0.064 0.000 0.979 256 E CA -0.251 56.178 56.400 0.047 0.000 1.002 256 E CB 1.122 30.840 29.700 0.030 0.000 1.048 256 E HN 0.646 nan 8.360 nan 0.000 0.488 257 G N 0.829 109.688 108.800 0.098 0.000 2.327 257 G HA2 0.264 4.224 3.960 -0.000 0.000 0.291 257 G HA3 0.264 4.224 3.960 -0.000 0.000 0.291 257 G C -2.110 172.921 174.900 0.218 0.000 1.290 257 G CA -0.798 44.380 45.100 0.130 0.000 0.857 257 G HN 0.107 nan 8.290 nan 0.000 0.520 258 Y N -1.572 118.748 120.300 0.033 0.000 2.571 258 Y HA 0.858 5.408 4.550 0.000 0.000 0.341 258 Y C -1.089 174.837 175.900 0.044 0.000 1.076 258 Y CA -1.782 56.335 58.100 0.029 0.000 1.029 258 Y CB 1.300 39.775 38.460 0.025 0.000 1.308 258 Y HN 0.596 nan 8.280 nan 0.000 0.461 259 I N 2.307 122.941 120.570 0.106 0.000 2.474 259 I HA 0.375 4.545 4.170 -0.000 0.000 0.294 259 I C -0.850 175.344 176.117 0.128 0.000 1.005 259 I CA -0.781 60.545 61.300 0.043 0.000 1.113 259 I CB 2.127 40.123 38.000 -0.006 0.000 1.289 259 I HN 0.768 nan 8.210 nan 0.000 0.436 260 E N 7.172 127.467 120.200 0.158 0.000 2.165 260 E HA 0.500 4.850 4.350 -0.000 0.000 0.266 260 E C -1.359 175.340 176.600 0.164 0.000 0.889 260 E CA -0.616 55.887 56.400 0.173 0.000 0.756 260 E CB 1.398 31.223 29.700 0.209 0.000 1.131 260 E HN 0.486 nan 8.360 nan 0.000 0.411 261 I N 4.883 125.499 120.570 0.076 0.000 2.307 261 I HA 0.336 4.506 4.170 -0.000 0.000 0.289 261 I C 0.156 176.293 176.117 0.034 0.000 1.021 261 I CA -0.621 60.706 61.300 0.045 0.000 1.224 261 I CB 1.130 39.109 38.000 -0.035 0.000 1.376 261 I HN 0.315 nan 8.210 nan 0.000 0.470 262 R N 6.170 126.711 120.500 0.068 0.000 2.391 262 R HA 0.247 4.587 4.340 -0.000 0.000 0.310 262 R C 0.660 176.918 176.300 -0.070 0.000 1.174 262 R CA -0.402 55.719 56.100 0.036 0.000 1.118 262 R CB 0.826 31.202 30.300 0.126 0.000 1.134 262 R HN 0.580 nan 8.270 nan 0.000 0.524 263 K N 0.961 121.221 120.400 -0.234 0.000 2.057 263 K HA -0.125 4.195 4.320 -0.000 0.000 0.206 263 K C 0.626 176.898 176.600 -0.546 0.000 1.050 263 K CA 1.558 57.525 56.287 -0.533 0.000 0.935 263 K CB 0.206 32.061 32.500 -1.075 0.000 0.715 263 K HN 0.448 nan 8.250 nan 0.000 0.439 264 Y N -1.526 118.777 120.300 0.006 0.000 2.526 264 Y HA 0.260 4.810 4.550 0.000 0.000 0.265 264 Y C 0.205 176.109 175.900 0.006 0.000 1.092 264 Y CA -0.522 57.575 58.100 -0.005 0.000 1.277 264 Y CB 1.107 39.554 38.460 -0.023 0.000 1.228 264 Y HN -0.245 nan 8.280 nan 0.000 0.507 265 V N 0.380 120.373 119.914 0.131 0.000 2.852 265 V HA 0.379 4.499 4.120 -0.000 0.000 0.300 265 V C -1.954 174.190 176.094 0.083 0.000 1.205 265 V CA -0.804 61.554 62.300 0.097 0.000 0.940 265 V CB 2.016 33.899 31.823 0.100 0.000 1.047 265 V HN 0.013 nan 8.190 nan 0.000 0.429 266 D N 5.903 126.350 120.400 0.079 0.000 2.428 266 D HA 0.353 4.993 4.640 -0.000 0.000 0.221 266 D C 0.159 176.503 176.300 0.072 0.000 1.123 266 D CA -0.048 54.008 54.000 0.094 0.000 0.869 266 D CB 0.742 41.613 40.800 0.119 0.000 1.032 266 D HN 0.616 nan 8.370 nan 0.000 0.506 267 L N 3.454 124.714 121.223 0.062 0.000 2.578 267 L HA -0.016 4.324 4.340 -0.000 0.000 0.279 267 L C 1.657 178.553 176.870 0.043 0.000 1.227 267 L CA 0.720 55.590 54.840 0.050 0.000 0.900 267 L CB 0.058 42.143 42.059 0.042 0.000 1.144 267 L HN 0.769 nan 8.230 nan 0.000 0.496 268 T N -0.453 114.125 114.554 0.040 0.000 6.974 268 T HA -0.234 4.116 4.350 -0.000 0.000 0.287 268 T C 0.980 175.700 174.700 0.033 0.000 2.146 268 T CA 1.328 63.448 62.100 0.033 0.000 3.451 268 T CB -0.894 67.991 68.868 0.027 0.000 1.630 268 T HN 0.730 nan 8.240 nan 0.000 1.173 269 R N 1.356 121.880 120.500 0.040 0.000 2.397 269 R HA 0.532 4.872 4.340 -0.000 0.000 0.241 269 R C 2.051 178.370 176.300 0.032 0.000 0.914 269 R CA 0.596 56.718 56.100 0.037 0.000 1.071 269 R CB 0.099 30.429 30.300 0.050 0.000 1.116 269 R HN 1.280 nan 8.270 nan 0.000 0.524 270 G N 1.983 110.803 108.800 0.033 0.000 2.198 270 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.260 270 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.260 270 G C -0.121 174.794 174.900 0.025 0.000 1.025 270 G CA 0.872 45.989 45.100 0.028 0.000 0.769 270 G HN 0.414 nan 8.290 nan 0.000 0.507 271 E N -0.401 119.817 120.200 0.031 0.000 2.314 271 E HA 0.662 5.012 4.350 -0.000 0.000 0.272 271 E C 0.281 176.900 176.600 0.032 0.000 0.884 271 E CA -0.192 56.221 56.400 0.023 0.000 0.753 271 E CB 1.477 31.185 29.700 0.013 0.000 1.213 271 E HN 0.483 nan 8.360 nan 0.000 0.432 272 S N 3.123 118.839 115.700 0.026 0.000 2.747 272 S HA 0.463 4.933 4.470 -0.000 0.000 0.300 272 S C -0.019 174.579 174.600 -0.004 0.000 1.121 272 S CA -0.592 57.626 58.200 0.030 0.000 0.995 272 S CB 0.952 64.187 63.200 0.058 0.000 1.113 272 S HN 0.688 nan 8.310 nan 0.000 0.547 273 N N -0.476 118.204 118.700 -0.033 0.000 2.708 273 N HA -0.105 4.635 4.740 -0.000 0.000 0.255 273 N C -1.196 174.285 175.510 -0.048 0.000 1.046 273 N CA 0.584 53.600 53.050 -0.055 0.000 0.715 273 N CB -1.373 37.090 38.487 -0.041 0.000 0.895 273 N HN 0.559 nan 8.380 nan 0.000 0.545 274 V N 0.654 120.548 119.914 -0.033 0.000 2.435 274 V HA 0.543 4.663 4.120 -0.000 0.000 0.290 274 V C 0.657 176.729 176.094 -0.037 0.000 1.030 274 V CA -0.735 61.526 62.300 -0.065 0.000 0.881 274 V CB 2.357 34.155 31.823 -0.042 0.000 0.983 274 V HN 0.003 nan 8.190 nan 0.000 0.445 275 V N 4.979 124.851 119.914 -0.069 0.000 2.448 275 V HA 0.487 4.607 4.120 -0.000 0.000 0.295 275 V C -1.120 174.950 176.094 -0.040 0.000 1.025 275 V CA -0.766 61.578 62.300 0.074 0.000 0.859 275 V CB 1.599 33.582 31.823 0.268 0.000 0.988 275 V HN 0.737 nan 8.190 nan 0.000 0.431 276 Y N 4.681 125.059 120.300 0.129 0.000 2.341 276 Y HA 0.713 5.263 4.550 0.000 0.000 0.337 276 Y C -0.186 175.744 175.900 0.050 0.000 1.014 276 Y CA -0.717 57.424 58.100 0.067 0.000 1.111 276 Y CB 1.860 40.322 38.460 0.003 0.000 1.194 276 Y HN 0.539 nan 8.280 nan 0.000 0.462 277 L N 4.161 125.486 121.223 0.171 0.000 2.362 277 L HA 0.807 5.147 4.340 -0.000 0.000 0.275 277 L C -1.547 175.275 176.870 -0.079 0.000 0.998 277 L CA -0.775 54.103 54.840 0.064 0.000 0.820 277 L CB 1.702 43.912 42.059 0.250 0.000 1.270 277 L HN 0.389 nan 8.230 nan 0.000 0.415 278 V N 5.760 125.499 119.914 -0.292 0.000 2.409 278 V HA 0.558 4.678 4.120 -0.000 0.000 0.290 278 V C -0.413 175.589 176.094 -0.154 0.000 1.017 278 V CA -0.568 61.561 62.300 -0.284 0.000 0.841 278 V CB 0.883 32.398 31.823 -0.512 0.000 1.003 278 V HN 0.969 nan 8.190 nan 0.000 0.426 279 N N 3.808 122.481 118.700 -0.045 0.000 3.357 279 N HA 0.454 5.194 4.740 -0.000 0.000 0.359 279 N C 1.240 176.761 175.510 0.017 0.000 1.477 279 N CA 0.106 53.156 53.050 -0.001 0.000 0.645 279 N CB 0.445 38.939 38.487 0.012 0.000 1.703 279 N HN 0.343 nan 8.380 nan 0.000 0.597 280 G N -1.450 107.363 108.800 0.022 0.000 2.880 280 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.209 280 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.209 280 G C 1.137 176.050 174.900 0.021 0.000 1.157 280 G CA 0.324 45.439 45.100 0.024 0.000 0.779 280 G HN 0.562 nan 8.290 nan 0.000 0.539 281 K N -0.972 119.439 120.400 0.018 0.000 2.306 281 K HA 0.419 4.739 4.320 -0.000 0.000 0.200 281 K C 0.980 177.588 176.600 0.012 0.000 1.083 281 K CA 0.820 57.117 56.287 0.016 0.000 0.959 281 K CB 0.595 33.106 32.500 0.019 0.000 0.994 281 K HN 0.279 nan 8.250 nan 0.000 0.492 282 G N -0.018 108.787 108.800 0.009 0.000 2.430 282 G HA2 0.196 4.156 3.960 -0.000 0.000 0.300 282 G HA3 0.196 4.156 3.960 -0.000 0.000 0.300 282 G C -1.839 173.055 174.900 -0.010 0.000 1.330 282 G CA -0.836 44.265 45.100 0.001 0.000 0.813 282 G HN 0.104 nan 8.290 nan 0.000 0.487 283 E N 0.399 120.591 120.200 -0.013 0.000 2.174 283 E HA 0.477 4.827 4.350 -0.000 0.000 0.282 283 E C -0.589 175.986 176.600 -0.041 0.000 0.992 283 E CA -0.223 56.167 56.400 -0.016 0.000 0.803 283 E CB 1.726 31.431 29.700 0.009 0.000 1.090 283 E HN 0.378 nan 8.360 nan 0.000 0.396 284 Q N 2.023 121.780 119.800 -0.072 0.000 2.394 284 Q HA 0.468 4.808 4.340 -0.000 0.000 0.273 284 Q C -0.840 174.935 176.000 -0.374 0.000 1.089 284 Q CA -0.856 54.788 55.803 -0.264 0.000 0.812 284 Q CB 3.053 31.574 28.738 -0.362 0.000 1.353 284 Q HN 0.287 nan 8.270 nan 0.000 0.438 285 R N 2.050 122.200 120.500 -0.585 0.000 2.439 285 R HA 0.529 4.869 4.340 -0.000 0.000 0.310 285 R C -1.620 174.237 176.300 -0.738 0.000 0.955 285 R CA -0.269 55.432 56.100 -0.665 0.000 0.853 285 R CB 0.771 30.788 30.300 -0.472 0.000 1.171 285 R HN 0.443 nan 8.270 nan 0.000 0.449 286 F N 1.126 120.900 119.950 -0.293 0.000 2.522 286 F HA 0.383 4.910 4.527 -0.000 0.000 0.324 286 F C 0.375 175.993 175.800 -0.304 0.000 1.077 286 F CA -0.782 57.058 58.000 -0.267 0.000 0.944 286 F CB 2.576 41.425 39.000 -0.253 0.000 1.175 286 F HN 0.401 nan 8.300 nan 0.000 0.468 287 T N -0.723 113.765 114.554 -0.110 0.000 3.327 287 T HA 0.289 4.639 4.350 -0.000 0.000 0.373 287 T C -2.194 172.398 174.700 -0.181 0.000 1.589 287 T CA -1.391 60.629 62.100 -0.134 0.000 1.497 287 T CB 0.727 69.533 68.868 -0.103 0.000 1.032 287 T HN 0.388 nan 8.240 nan 0.000 0.640 288 P HA 0.270 nan 4.420 nan 0.000 0.253 288 P C 0.604 177.814 177.300 -0.151 0.000 1.260 288 P CA -0.245 62.656 63.100 -0.332 0.000 0.800 288 P CB -0.278 31.072 31.700 -0.583 0.000 1.162 289 A N 0.768 123.532 122.820 -0.094 0.000 2.566 289 A HA 0.355 4.675 4.320 -0.000 0.000 0.245 289 A C 1.635 179.198 177.584 -0.035 0.000 1.056 289 A CA 0.863 52.874 52.037 -0.044 0.000 0.757 289 A CB -1.131 17.852 19.000 -0.028 0.000 0.979 289 A HN 0.404 nan 8.150 nan 0.000 0.508 290 G N 1.577 110.370 108.800 -0.011 0.000 2.179 290 G HA2 -0.272 3.687 3.960 -0.000 0.000 0.260 290 G HA3 -0.272 3.687 3.960 -0.000 0.000 0.260 290 G C 0.857 175.754 174.900 -0.004 0.000 0.977 290 G CA 0.839 45.938 45.100 -0.003 0.000 0.641 290 G HN 1.408 nan 8.290 nan 0.000 0.533 291 S N -0.840 114.848 115.700 -0.019 0.000 2.539 291 S HA 0.480 4.950 4.470 -0.000 0.000 0.221 291 S C 0.559 175.170 174.600 0.018 0.000 0.987 291 S CA 0.542 58.732 58.200 -0.017 0.000 0.929 291 S CB 1.040 64.201 63.200 -0.065 0.000 0.832 291 S HN 1.551 nan 8.310 nan 0.000 0.492 292 V N -0.438 119.499 119.914 0.039 0.000 2.769 292 V HA 0.553 4.673 4.120 -0.000 0.000 0.312 292 V C -0.449 175.683 176.094 0.064 0.000 1.061 292 V CA -1.299 61.046 62.300 0.075 0.000 0.931 292 V CB 1.759 33.655 31.823 0.122 0.000 1.010 292 V HN 0.194 nan 8.190 nan 0.000 0.433 293 E N 2.679 122.916 120.200 0.062 0.000 2.417 293 E HA 0.160 4.510 4.350 -0.000 0.000 0.261 293 E C -0.318 176.324 176.600 0.070 0.000 1.000 293 E CA -0.297 56.138 56.400 0.057 0.000 0.919 293 E CB 0.536 30.264 29.700 0.046 0.000 0.955 293 E HN 0.643 nan 8.360 nan 0.000 0.455 294 R N 3.838 124.389 120.500 0.085 0.000 2.471 294 R HA 0.233 4.573 4.340 -0.000 0.000 0.292 294 R C 0.289 176.669 176.300 0.134 0.000 1.192 294 R CA -0.103 56.070 56.100 0.120 0.000 1.257 294 R CB 1.097 31.487 30.300 0.151 0.000 1.130 294 R HN 0.538 nan 8.270 nan 0.000 0.558 295 A N 2.577 125.461 122.820 0.107 0.000 2.119 295 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 295 A C 1.572 179.199 177.584 0.072 0.000 1.152 295 A CA 0.374 52.455 52.037 0.074 0.000 0.708 295 A CB -0.228 18.796 19.000 0.040 0.000 0.805 295 A HN 0.697 nan 8.150 nan 0.000 0.460 296 F N -0.040 119.901 119.950 -0.016 0.000 2.046 296 F HA -0.175 4.352 4.527 -0.000 0.000 0.297 296 F C 1.845 177.541 175.800 -0.173 0.000 1.123 296 F CA 2.031 59.947 58.000 -0.140 0.000 1.199 296 F CB -0.388 38.453 39.000 -0.264 0.000 0.972 296 F HN 0.244 nan 8.300 nan 0.000 0.474 297 F N 0.339 120.312 119.950 0.039 0.000 2.113 297 F HA -0.057 4.470 4.527 -0.001 0.000 0.297 297 F C -0.445 175.281 175.800 -0.123 0.000 1.103 297 F CA 1.362 59.316 58.000 -0.076 0.000 1.248 297 F CB -2.277 36.745 39.000 0.036 0.000 0.999 297 F HN 0.027 nan 8.300 nan 0.000 0.475 298 P HA -0.109 nan 4.420 nan 0.000 0.217 298 P C 0.926 178.178 177.300 -0.080 0.000 1.150 298 P CA 1.563 64.664 63.100 0.002 0.000 0.832 298 P CB 0.015 31.727 31.700 0.021 0.000 0.787 299 D N -1.637 118.691 120.400 -0.119 0.000 2.144 299 D HA -0.128 4.512 4.640 -0.000 0.000 0.200 299 D C 1.608 177.775 176.300 -0.223 0.000 0.978 299 D CA 0.823 54.731 54.000 -0.153 0.000 0.833 299 D CB -0.904 39.814 40.800 -0.137 0.000 0.961 299 D HN 0.075 nan 8.370 nan 0.000 0.470 300 F N 1.178 120.806 119.950 -0.536 0.000 2.146 300 F HA -0.067 4.460 4.527 -0.001 0.000 0.298 300 F C 1.975 177.556 175.800 -0.364 0.000 1.096 300 F CA 1.048 58.691 58.000 -0.594 0.000 1.275 300 F CB -0.315 38.074 39.000 -1.019 0.000 1.008 300 F HN -0.105 nan 8.300 nan 0.000 0.480 301 L N -0.138 120.868 121.223 -0.362 0.000 2.046 301 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 301 L C 2.687 179.384 176.870 -0.289 0.000 1.077 301 L CA 1.632 56.265 54.840 -0.345 0.000 0.747 301 L CB -0.711 41.253 42.059 -0.158 0.000 0.896 301 L HN 0.094 nan 8.230 nan 0.000 0.432 302 R N 0.278 120.649 120.500 -0.214 0.000 2.081 302 R HA -0.178 4.162 4.340 -0.000 0.000 0.235 302 R C 1.879 178.064 176.300 -0.191 0.000 1.131 302 R CA 1.739 57.741 56.100 -0.164 0.000 0.960 302 R CB -0.103 30.128 30.300 -0.115 0.000 0.856 302 R HN 0.281 nan 8.270 nan 0.000 0.436 303 D N -0.014 120.239 120.400 -0.245 0.000 2.123 303 D HA -0.174 4.465 4.640 -0.000 0.000 0.196 303 D C 1.853 177.984 176.300 -0.282 0.000 0.992 303 D CA 1.289 55.146 54.000 -0.237 0.000 0.833 303 D CB -0.450 40.203 40.800 -0.244 0.000 0.954 303 D HN 0.328 nan 8.370 nan 0.000 0.455 304 C N 0.558 119.597 119.300 -0.436 0.000 2.422 304 C HA -0.030 4.430 4.460 -0.000 0.000 0.279 304 C C 2.598 177.464 174.990 -0.206 0.000 1.305 304 C CA 0.251 59.045 59.018 -0.373 0.000 1.757 304 C CB -0.678 26.771 27.740 -0.485 0.000 1.962 304 C HN 0.350 nan 8.230 nan 0.000 0.499 305 R N 0.673 121.065 120.500 -0.179 0.000 2.062 305 R HA -0.053 4.287 4.340 -0.000 0.000 0.226 305 R C 1.830 178.077 176.300 -0.088 0.000 1.125 305 R CA 1.158 57.191 56.100 -0.112 0.000 0.966 305 R CB -0.260 29.982 30.300 -0.098 0.000 0.861 305 R HN 0.636 nan 8.270 nan 0.000 0.433 306 E N 0.046 120.190 120.200 -0.094 0.000 2.452 306 E HA 0.079 4.428 4.350 -0.000 0.000 0.197 306 E C -0.179 176.385 176.600 -0.060 0.000 1.022 306 E CA -0.205 56.154 56.400 -0.068 0.000 0.890 306 E CB 0.593 30.255 29.700 -0.063 0.000 0.918 306 E HN 0.075 nan 8.360 nan 0.000 0.496 307 R N 0.350 120.806 120.500 -0.074 0.000 3.776 307 R HA -0.121 4.219 4.340 -0.000 0.000 0.312 307 R C 0.076 176.351 176.300 -0.041 0.000 1.181 307 R CA 1.266 57.334 56.100 -0.054 0.000 0.836 307 R CB -3.443 26.838 30.300 -0.032 0.000 1.324 307 R HN 0.386 nan 8.270 nan 0.000 0.501 308 T N -1.363 113.158 114.554 -0.054 0.000 2.770 308 T HA 0.484 4.834 4.350 -0.000 0.000 0.281 308 T C 0.856 175.534 174.700 -0.036 0.000 0.981 308 T CA -0.294 61.782 62.100 -0.041 0.000 0.955 308 T CB 1.553 70.392 68.868 -0.048 0.000 1.060 308 T HN 0.351 nan 8.240 nan 0.000 0.531 309 E N -0.388 119.801 120.200 -0.018 0.000 4.017 309 E HA 0.248 4.598 4.350 -0.000 0.000 0.205 309 E C -0.030 176.567 176.600 -0.005 0.000 1.054 309 E CA -0.727 55.673 56.400 0.000 0.000 1.398 309 E CB -0.129 29.590 29.700 0.032 0.000 1.164 309 E HN 0.374 nan 8.360 nan 0.000 0.445 310 N N 1.224 119.905 118.700 -0.030 0.000 2.309 310 N HA -0.062 4.678 4.740 -0.000 0.000 0.182 310 N C 0.965 176.456 175.510 -0.033 0.000 1.018 310 N CA 0.976 54.007 53.050 -0.031 0.000 0.876 310 N CB 0.019 38.479 38.487 -0.044 0.000 0.972 310 N HN 0.484 nan 8.380 nan 0.000 0.434 314 Q N 2.182 122.038 119.800 0.093 0.000 2.124 314 Q HA 0.004 4.343 4.340 -0.000 0.000 0.202 314 Q C 1.859 177.890 176.000 0.052 0.000 0.977 314 Q CA 2.605 58.425 55.803 0.028 0.000 0.850 314 Q CB -0.622 28.150 28.738 0.056 0.000 0.901 314 Q HN 0.793 nan 8.270 nan 0.000 0.429 315 S N -0.698 115.096 115.700 0.157 0.000 2.382 315 S HA -0.189 4.281 4.470 -0.000 0.000 0.228 315 S C 1.630 176.356 174.600 0.210 0.000 1.027 315 S CA 1.329 59.658 58.200 0.215 0.000 0.991 315 S CB -0.525 62.775 63.200 0.167 0.000 0.823 315 S HN 0.671 nan 8.310 nan 0.000 0.469 316 H N 1.275 120.395 119.070 0.082 0.000 2.357 316 H HA 0.090 4.646 4.556 0.001 0.000 0.301 316 H C 1.841 177.219 175.328 0.083 0.000 1.082 316 H CA 1.576 57.660 56.048 0.060 0.000 1.342 316 H CB -0.367 29.409 29.762 0.024 0.000 1.389 316 H HN 0.328 nan 8.280 nan 0.000 0.511 317 I N -0.496 120.108 120.570 0.056 0.000 2.163 317 I HA -0.283 3.887 4.170 -0.000 0.000 0.243 317 I C 1.652 177.836 176.117 0.112 0.000 1.085 317 I CA 1.142 62.482 61.300 0.066 0.000 1.347 317 I CB -0.306 37.724 38.000 0.050 0.000 1.044 317 I HN 0.218 nan 8.210 nan 0.000 0.408 318 F N 1.005 121.047 119.950 0.154 0.000 2.234 318 F HA -0.164 4.363 4.527 0.000 0.000 0.299 318 F C 2.441 178.277 175.800 0.059 0.000 1.087 318 F CA 1.161 59.229 58.000 0.113 0.000 1.340 318 F CB -0.737 38.309 39.000 0.078 0.000 1.031 318 F HN -0.049 nan 8.300 nan 0.000 0.500 319 K N 0.905 121.427 120.400 0.203 0.000 2.057 319 K HA -0.051 4.269 4.320 -0.000 0.000 0.206 319 K C 2.118 178.756 176.600 0.064 0.000 1.050 319 K CA 1.420 57.774 56.287 0.111 0.000 0.935 319 K CB -0.704 31.846 32.500 0.082 0.000 0.715 319 K HN 0.089 nan 8.250 nan 0.000 0.439 320 A N -0.265 122.541 122.820 -0.023 0.000 1.902 320 A HA -0.137 4.182 4.320 -0.000 0.000 0.217 320 A C 2.243 179.884 177.584 0.096 0.000 1.181 320 A CA 2.271 54.298 52.037 -0.017 0.000 0.623 320 A CB -1.153 17.750 19.000 -0.162 0.000 0.818 320 A HN 0.447 nan 8.150 nan 0.000 0.443 321 T N -0.481 114.172 114.554 0.165 0.000 2.708 321 T HA -0.164 4.186 4.350 -0.000 0.000 0.266 321 T C 1.897 176.678 174.700 0.136 0.000 1.037 321 T CA 1.449 63.662 62.100 0.188 0.000 1.146 321 T CB -0.274 68.775 68.868 0.301 0.000 0.865 321 T HN 0.673 nan 8.240 nan 0.000 0.435 322 E N 0.757 121.036 120.200 0.131 0.000 2.058 322 E HA -0.127 4.223 4.350 -0.000 0.000 0.194 322 E C 2.228 178.872 176.600 0.074 0.000 0.997 322 E CA 1.003 57.451 56.400 0.081 0.000 0.801 322 E CB -0.220 29.521 29.700 0.069 0.000 0.746 322 E HN 0.441 nan 8.360 nan 0.000 0.450 323 L N 0.962 122.238 121.223 0.088 0.000 2.093 323 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 323 L C 2.888 179.813 176.870 0.093 0.000 1.085 323 L CA 1.339 56.235 54.840 0.093 0.000 0.755 323 L CB -0.473 41.658 42.059 0.121 0.000 0.904 323 L HN 0.231 nan 8.230 nan 0.000 0.435 324 S N -0.000 115.753 115.700 0.089 0.000 2.368 324 S HA -0.171 4.299 4.470 -0.000 0.000 0.225 324 S C 1.984 176.625 174.600 0.069 0.000 1.030 324 S CA 0.856 59.106 58.200 0.084 0.000 0.999 324 S CB -0.439 62.799 63.200 0.063 0.000 0.844 324 S HN 0.225 nan 8.310 nan 0.000 0.459 325 I N 1.944 122.548 120.570 0.057 0.000 2.202 325 I HA -0.053 4.117 4.170 -0.000 0.000 0.242 325 I C 2.527 178.662 176.117 0.030 0.000 1.091 325 I CA 1.084 62.406 61.300 0.036 0.000 1.368 325 I CB -1.225 36.793 38.000 0.030 0.000 1.058 325 I HN 0.346 nan 8.210 nan 0.000 0.410 326 L N 0.516 121.762 121.223 0.037 0.000 2.083 326 L HA -0.172 4.167 4.340 -0.000 0.000 0.209 326 L C 2.797 179.686 176.870 0.032 0.000 1.083 326 L CA 1.255 56.113 54.840 0.031 0.000 0.752 326 L CB -0.670 41.411 42.059 0.036 0.000 0.899 326 L HN 0.179 nan 8.230 nan 0.000 0.433 327 A N -0.396 122.453 122.820 0.048 0.000 1.898 327 A HA -0.274 4.045 4.320 -0.000 0.000 0.216 327 A C 2.211 179.811 177.584 0.028 0.000 1.181 327 A CA 1.791 53.853 52.037 0.042 0.000 0.620 327 A CB -0.501 18.551 19.000 0.085 0.000 0.819 327 A HN 0.378 nan 8.150 nan 0.000 0.442 328 Q N -0.178 119.642 119.800 0.033 0.000 2.084 328 Q HA -0.194 4.146 4.340 -0.000 0.000 0.202 328 Q C 2.168 178.170 176.000 0.003 0.000 0.978 328 Q CA 2.176 57.988 55.803 0.015 0.000 0.844 328 Q CB -0.380 28.364 28.738 0.010 0.000 0.898 328 Q HN 0.746 nan 8.270 nan 0.000 0.426 329 Q N -0.980 118.823 119.800 0.004 0.000 2.096 329 Q HA -0.115 4.225 4.340 -0.000 0.000 0.204 329 Q C 1.752 177.753 176.000 0.001 0.000 0.982 329 Q CA 1.406 57.209 55.803 -0.000 0.000 0.850 329 Q CB -0.200 28.538 28.738 0.001 0.000 0.901 329 Q HN 0.501 nan 8.270 nan 0.000 0.422 330 A N 0.569 123.392 122.820 0.005 0.000 2.208 330 A HA 0.284 4.604 4.320 -0.000 0.000 0.209 330 A C 0.915 178.501 177.584 0.003 0.000 1.161 330 A CA 0.371 52.411 52.037 0.004 0.000 0.782 330 A CB -0.138 18.866 19.000 0.006 0.000 0.816 330 A HN 0.291 nan 8.150 nan 0.000 0.477 331 A N 0.598 123.420 122.820 0.002 0.000 2.462 331 A HA 0.385 4.705 4.320 -0.000 0.000 0.243 331 A C 0.198 177.788 177.584 0.009 0.000 1.076 331 A CA -0.325 51.715 52.037 0.004 0.000 0.773 331 A CB -0.155 18.848 19.000 0.004 0.000 1.010 331 A HN 0.355 nan 8.150 nan 0.000 0.493 332 N N 1.159 119.868 118.700 0.016 0.000 2.422 332 N HA 0.139 4.879 4.740 -0.000 0.000 0.264 332 N C -0.475 175.047 175.510 0.020 0.000 1.063 332 N CA 0.093 53.153 53.050 0.018 0.000 0.959 332 N CB 0.579 39.080 38.487 0.023 0.000 1.087 332 N HN 0.559 nan 8.380 nan 0.000 0.483 333 K N 4.615 125.020 120.400 0.009 0.000 2.273 333 K HA 0.182 4.502 4.320 -0.000 0.000 0.287 333 K C 1.157 177.748 176.600 -0.014 0.000 1.089 333 K CA -0.261 56.026 56.287 -0.001 0.000 0.909 333 K CB 0.089 32.587 32.500 -0.004 0.000 1.123 333 K HN 0.703 nan 8.250 nan 0.000 0.473 334 I N 0.691 121.243 120.570 -0.030 0.000 3.860 334 I HA 0.327 4.497 4.170 -0.000 0.000 0.319 334 I C 0.324 176.378 176.117 -0.106 0.000 1.279 334 I CA -0.309 60.969 61.300 -0.038 0.000 1.220 334 I CB 0.521 38.525 38.000 0.007 0.000 1.027 334 I HN 0.379 nan 8.210 nan 0.000 0.428 335 A N 0.000 122.707 122.820 -0.189 0.000 2.254 335 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 335 A CA 0.000 51.919 52.037 -0.196 0.000 0.836 335 A CB 0.000 18.727 19.000 -0.455 0.000 0.831 335 A HN 0.000 nan 8.150 nan 0.000 0.486