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 1tcv_1_A DATA FIRST_RESID 3 DATA SEQUENCE ESVTANIENV KKVAHHIQKL TSIVPEIGII CGSGLGKLAD GVKDKITIPY DATA SEQUENCE TKIPNFPQTS XXXHSGNLIF GTLSGRKVVV MQGRFHMYEG YSNDTVALPI DATA SEQUENCE RVMKLLGVKI LMVSNAAGGL NRSLKLGDFV ILKDHIYLPG LGLNNILVGP DATA SEQUENCE NQEAFGTRFP ALSNAYDRDL RKLAVQVAEE NGFGNLVHQG VYVMNGGPCY DATA SEQUENCE ETPAECTMLL NMGCDVVGMS TIPEVVIARH CGIQVFAVSL VTNISVLDVE DATA SEQUENCE SDXXXXXXXX XXXGAQRAEL MQSWFEKIIE KLPKD 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 0.000 176.574 176.600 -0.044 0.000 1.382 3 E CA 0.000 56.384 56.400 -0.026 0.000 0.976 3 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 4 S N -0.143 115.530 115.700 -0.046 0.000 3.697 4 S HA -0.202 4.265 4.470 -0.005 0.000 0.638 4 S C -0.617 173.940 174.600 -0.072 0.000 2.176 4 S CA 0.072 58.228 58.200 -0.073 0.000 2.349 4 S CB -1.123 62.000 63.200 -0.128 0.000 0.329 4 S HN 1.037 nan 8.310 nan 0.000 1.794 5 V N 1.958 121.820 119.914 -0.087 0.000 2.686 5 V HA 0.546 4.663 4.120 -0.005 0.000 0.295 5 V C 1.137 177.184 176.094 -0.078 0.000 1.057 5 V CA 0.415 62.674 62.300 -0.068 0.000 1.012 5 V CB 1.189 32.979 31.823 -0.055 0.000 1.006 5 V HN 1.149 nan 8.190 nan 0.000 0.477 6 T N 5.687 120.208 114.554 -0.055 0.000 2.934 6 T HA 0.164 4.511 4.350 -0.005 0.000 0.306 6 T C 0.596 175.261 174.700 -0.058 0.000 1.042 6 T CA 0.460 62.528 62.100 -0.053 0.000 1.145 6 T CB 0.884 69.734 68.868 -0.030 0.000 0.982 6 T HN 1.001 nan 8.240 nan 0.000 0.544 7 A N 4.085 126.855 122.820 -0.082 0.000 3.033 7 A HA 0.253 4.570 4.320 -0.005 0.000 0.250 7 A C 0.800 178.375 177.584 -0.016 0.000 1.633 7 A CA -0.888 51.085 52.037 -0.105 0.000 1.290 7 A CB -0.947 17.933 19.000 -0.200 0.000 1.048 7 A HN 0.844 nan 8.150 nan 0.000 0.648 8 N N -0.740 117.999 118.700 0.065 0.000 2.447 8 N HA 0.283 5.020 4.740 -0.005 0.000 0.271 8 N C 0.650 176.324 175.510 0.274 0.000 1.226 8 N CA -0.873 52.281 53.050 0.173 0.000 0.980 8 N CB 0.262 38.797 38.487 0.080 0.000 1.206 8 N HN 0.019 nan 8.380 nan 0.000 0.558 9 I N -0.373 120.333 120.570 0.227 0.000 2.226 9 I HA -0.187 3.980 4.170 -0.005 0.000 0.245 9 I C 2.107 178.248 176.117 0.039 0.000 1.100 9 I CA 1.508 62.861 61.300 0.087 0.000 1.374 9 I CB -0.581 37.315 38.000 -0.174 0.000 1.057 9 I HN 0.857 nan 8.210 nan 0.000 0.413 10 E N 0.106 120.313 120.200 0.011 0.000 2.051 10 E HA -0.266 4.081 4.350 -0.005 0.000 0.192 10 E C 1.890 178.476 176.600 -0.024 0.000 0.991 10 E CA 1.643 58.028 56.400 -0.025 0.000 0.799 10 E CB -0.143 29.544 29.700 -0.021 0.000 0.748 10 E HN 0.508 nan 8.360 nan 0.000 0.449 11 N N 0.168 118.874 118.700 0.010 0.000 2.142 11 N HA -0.117 4.620 4.740 -0.005 0.000 0.186 11 N C 1.930 177.452 175.510 0.020 0.000 1.023 11 N CA 1.226 54.280 53.050 0.007 0.000 0.852 11 N CB -0.294 38.194 38.487 0.001 0.000 0.998 11 N HN 0.081 nan 8.380 nan 0.000 0.424 12 V N 1.694 121.646 119.914 0.063 0.000 2.343 12 V HA -0.184 3.933 4.120 -0.005 0.000 0.247 12 V C 2.239 178.376 176.094 0.070 0.000 1.051 12 V CA 1.432 63.791 62.300 0.098 0.000 1.036 12 V CB -0.373 31.590 31.823 0.232 0.000 0.654 12 V HN 0.281 nan 8.190 nan 0.000 0.451 13 K N -0.041 120.357 120.400 -0.003 0.000 2.063 13 K HA -0.220 4.096 4.320 -0.005 0.000 0.208 13 K C 2.284 178.644 176.600 -0.399 0.000 1.048 13 K CA 1.606 57.768 56.287 -0.207 0.000 0.928 13 K CB -0.212 32.106 32.500 -0.302 0.000 0.713 13 K HN 0.404 nan 8.250 nan 0.000 0.442 14 K N 0.359 120.618 120.400 -0.235 0.000 2.057 14 K HA -0.125 4.192 4.320 -0.005 0.000 0.207 14 K C 2.046 178.654 176.600 0.014 0.000 1.049 14 K CA 1.307 57.493 56.287 -0.167 0.000 0.931 14 K CB -0.065 32.409 32.500 -0.043 0.000 0.714 14 K HN -0.049 nan 8.250 nan 0.000 0.440 15 V N 1.124 121.101 119.914 0.105 0.000 2.358 15 V HA -0.234 3.883 4.120 -0.005 0.000 0.246 15 V C 2.304 178.522 176.094 0.206 0.000 1.047 15 V CA 1.993 64.419 62.300 0.211 0.000 1.035 15 V CB -0.623 31.322 31.823 0.203 0.000 0.658 15 V HN 0.359 nan 8.190 nan 0.000 0.452 16 A N -0.691 122.233 122.820 0.173 0.000 1.902 16 A HA -0.256 4.061 4.320 -0.005 0.000 0.217 16 A C 2.053 179.787 177.584 0.249 0.000 1.181 16 A CA 2.081 54.246 52.037 0.213 0.000 0.623 16 A CB -0.771 18.368 19.000 0.233 0.000 0.818 16 A HN 0.647 nan 8.150 nan 0.000 0.443 17 H N -0.814 118.260 119.070 0.008 0.000 2.387 17 H HA -0.084 4.469 4.556 -0.005 0.000 0.299 17 H C 2.043 177.332 175.328 -0.065 0.000 1.090 17 H CA 1.534 57.547 56.048 -0.058 0.000 1.332 17 H CB -0.454 29.233 29.762 -0.124 0.000 1.386 17 H HN 0.583 nan 8.280 nan 0.000 0.516 18 H N 0.051 119.202 119.070 0.135 0.000 2.321 18 H HA -0.070 4.483 4.556 -0.005 0.000 0.300 18 H C 2.525 177.862 175.328 0.014 0.000 1.087 18 H CA 1.439 57.523 56.048 0.060 0.000 1.319 18 H CB -0.348 29.445 29.762 0.051 0.000 1.379 18 H HN 0.297 nan 8.280 nan 0.000 0.501 19 I N 0.885 121.542 120.570 0.144 0.000 2.286 19 I HA -0.275 3.892 4.170 -0.005 0.000 0.248 19 I C 2.245 178.316 176.117 -0.076 0.000 1.115 19 I CA 1.201 62.511 61.300 0.017 0.000 1.392 19 I CB -0.227 37.802 38.000 0.047 0.000 1.065 19 I HN 0.241 nan 8.210 nan 0.000 0.418 20 Q N 0.388 120.166 119.800 -0.037 0.000 2.436 20 Q HA -0.135 4.202 4.340 -0.005 0.000 0.209 20 Q C 1.863 177.811 176.000 -0.087 0.000 0.965 20 Q CA 0.819 56.568 55.803 -0.089 0.000 0.910 20 Q CB 0.072 28.763 28.738 -0.079 0.000 0.980 20 Q HN 0.474 nan 8.270 nan 0.000 0.491 21 K N -0.064 120.309 120.400 -0.045 0.000 2.305 21 K HA 0.043 4.360 4.320 -0.005 0.000 0.199 21 K C 1.498 178.070 176.600 -0.046 0.000 1.047 21 K CA 0.493 56.761 56.287 -0.033 0.000 0.976 21 K CB 0.378 32.887 32.500 0.014 0.000 0.765 21 K HN 0.176 nan 8.250 nan 0.000 0.474 22 L N -0.177 121.003 121.223 -0.071 0.000 2.477 22 L HA 0.089 4.426 4.340 -0.005 0.000 0.220 22 L C 0.926 177.700 176.870 -0.160 0.000 1.106 22 L CA 0.257 55.043 54.840 -0.091 0.000 0.851 22 L CB 0.613 42.627 42.059 -0.074 0.000 0.994 22 L HN -0.021 nan 8.230 nan 0.000 0.462 23 T N -1.793 112.618 114.554 -0.239 0.000 2.894 23 T HA 0.250 4.596 4.350 -0.005 0.000 0.309 23 T C 0.447 175.008 174.700 -0.231 0.000 1.208 23 T CA -0.184 61.741 62.100 -0.292 0.000 1.016 23 T CB 1.705 70.219 68.868 -0.589 0.000 1.192 23 T HN 0.034 nan 8.240 nan 0.000 0.491 24 S N 2.572 118.177 115.700 -0.158 0.000 2.540 24 S HA 0.359 4.826 4.470 -0.005 0.000 0.218 24 S C 0.543 175.095 174.600 -0.079 0.000 0.977 24 S CA -0.366 57.772 58.200 -0.103 0.000 0.918 24 S CB -0.537 62.624 63.200 -0.065 0.000 0.806 24 S HN 0.655 nan 8.310 nan 0.000 0.496 25 I N 2.617 123.127 120.570 -0.100 0.000 2.396 25 I HA 0.207 4.374 4.170 -0.005 0.000 0.289 25 I C -0.563 175.580 176.117 0.043 0.000 1.056 25 I CA -0.556 60.745 61.300 0.002 0.000 1.365 25 I CB 1.290 39.345 38.000 0.093 0.000 1.407 25 I HN -0.023 nan 8.210 nan 0.000 0.509 26 V N 9.382 129.335 119.914 0.064 0.000 2.334 26 V HA 0.239 4.356 4.120 -0.005 0.000 0.267 26 V C -1.861 174.304 176.094 0.119 0.000 1.040 26 V CA -1.546 60.804 62.300 0.084 0.000 0.866 26 V CB 0.592 32.440 31.823 0.041 0.000 1.019 26 V HN 0.599 nan 8.190 nan 0.000 0.468 27 P HA 0.207 nan 4.420 nan 0.000 0.279 27 P C 0.211 177.555 177.300 0.073 0.000 1.239 27 P CA -0.135 63.043 63.100 0.130 0.000 0.789 27 P CB 1.875 33.656 31.700 0.135 0.000 0.933 28 E N 1.922 122.148 120.200 0.043 0.000 2.340 28 E HA 0.114 4.461 4.350 -0.005 0.000 0.198 28 E C 0.030 176.634 176.600 0.007 0.000 0.961 28 E CA 0.221 56.635 56.400 0.023 0.000 0.905 28 E CB 0.261 29.969 29.700 0.012 0.000 0.884 28 E HN 0.448 nan 8.360 nan 0.000 0.491 29 I N 0.520 121.090 120.570 0.001 0.000 2.498 29 I HA 0.384 4.550 4.170 -0.005 0.000 0.290 29 I C 0.025 176.130 176.117 -0.019 0.000 1.032 29 I CA -0.938 60.353 61.300 -0.015 0.000 1.073 29 I CB 2.215 40.198 38.000 -0.028 0.000 1.251 29 I HN -0.076 nan 8.210 nan 0.000 0.426 30 G N 6.369 115.159 108.800 -0.016 0.000 2.388 30 G HA2 0.818 4.775 3.960 -0.005 0.000 0.330 30 G HA3 0.818 4.775 3.960 -0.005 0.000 0.330 30 G C -0.909 173.994 174.900 0.004 0.000 1.142 30 G CA -0.437 44.650 45.100 -0.022 0.000 0.908 30 G HN 0.472 nan 8.290 nan 0.000 0.473 31 I N 1.695 122.272 120.570 0.012 0.000 2.466 31 I HA 0.360 4.527 4.170 -0.005 0.000 0.289 31 I C -0.573 175.575 176.117 0.051 0.000 1.026 31 I CA -0.619 60.727 61.300 0.076 0.000 1.078 31 I CB 2.382 40.454 38.000 0.120 0.000 1.249 31 I HN 0.206 nan 8.210 nan 0.000 0.429 32 I N 5.184 125.795 120.570 0.068 0.000 2.330 32 I HA 0.311 4.478 4.170 -0.005 0.000 0.289 32 I C -0.413 175.721 176.117 0.029 0.000 1.001 32 I CA -0.492 60.827 61.300 0.031 0.000 1.193 32 I CB 1.349 39.355 38.000 0.009 0.000 1.345 32 I HN 0.539 nan 8.210 nan 0.000 0.461 33 C N 5.485 124.783 119.300 -0.003 0.000 2.514 33 C HA 0.514 4.971 4.460 -0.005 0.000 0.392 33 C C 1.284 176.272 174.990 -0.003 0.000 1.294 33 C CA -0.504 58.499 59.018 -0.024 0.000 1.957 33 C CB -0.079 27.637 27.740 -0.039 0.000 2.541 33 C HN 0.935 nan 8.230 nan 0.000 0.569 34 G N 2.339 111.147 108.800 0.014 0.000 2.563 34 G HA2 0.398 4.355 3.960 -0.005 0.000 0.283 34 G HA3 0.398 4.355 3.960 -0.005 0.000 0.283 34 G C -0.175 174.765 174.900 0.067 0.000 1.309 34 G CA -0.289 44.850 45.100 0.066 0.000 1.022 34 G HN 0.756 nan 8.290 nan 0.000 0.501 35 S N -0.768 114.995 115.700 0.105 0.000 2.537 35 S HA 0.401 4.868 4.470 -0.005 0.000 0.286 35 S C 1.354 175.987 174.600 0.054 0.000 1.299 35 S CA 0.893 59.143 58.200 0.083 0.000 1.067 35 S CB 0.724 63.978 63.200 0.091 0.000 0.864 35 S HN 1.906 nan 8.310 nan 0.000 0.494 36 G N 2.476 111.298 108.800 0.036 0.000 2.155 36 G HA2 -0.229 3.728 3.960 -0.005 0.000 0.257 36 G HA3 -0.229 3.728 3.960 -0.005 0.000 0.257 36 G C 0.256 175.164 174.900 0.013 0.000 0.983 36 G CA 0.277 45.392 45.100 0.025 0.000 0.676 36 G HN 0.660 nan 8.290 nan 0.000 0.528 37 L N 0.278 121.502 121.223 0.002 0.000 3.202 37 L HA 0.379 4.716 4.340 -0.005 0.000 0.278 37 L C 2.249 179.089 176.870 -0.052 0.000 1.268 37 L CA 0.279 55.101 54.840 -0.029 0.000 1.034 37 L CB 0.374 42.410 42.059 -0.039 0.000 1.407 37 L HN 0.178 nan 8.230 nan 0.000 0.581 38 G N 0.117 108.896 108.800 -0.035 0.000 2.498 38 G HA2 -0.196 3.761 3.960 -0.005 0.000 0.219 38 G HA3 -0.196 3.761 3.960 -0.005 0.000 0.219 38 G C 1.476 176.349 174.900 -0.045 0.000 1.119 38 G CA 0.281 45.357 45.100 -0.040 0.000 0.766 38 G HN 0.289 nan 8.290 nan 0.000 0.552 39 K N -0.190 120.183 120.400 -0.046 0.000 2.442 39 K HA 0.120 4.437 4.320 -0.005 0.000 0.198 39 K C 2.123 178.687 176.600 -0.059 0.000 1.044 39 K CA 0.135 56.396 56.287 -0.043 0.000 0.948 39 K CB -0.154 32.325 32.500 -0.035 0.000 0.762 39 K HN 0.327 nan 8.250 nan 0.000 0.472 40 L N -0.155 121.011 121.223 -0.095 0.000 2.353 40 L HA -0.153 4.184 4.340 -0.005 0.000 0.220 40 L C 2.159 179.004 176.870 -0.042 0.000 1.133 40 L CA 0.736 55.507 54.840 -0.114 0.000 0.798 40 L CB -0.376 41.563 42.059 -0.199 0.000 0.922 40 L HN 0.174 nan 8.230 nan 0.000 0.445 41 A N -1.134 121.665 122.820 -0.035 0.000 2.195 41 A HA -0.055 4.262 4.320 -0.005 0.000 0.210 41 A C 1.641 179.220 177.584 -0.009 0.000 1.165 41 A CA 0.413 52.438 52.037 -0.019 0.000 0.806 41 A CB -0.108 18.875 19.000 -0.028 0.000 0.847 41 A HN 0.223 nan 8.150 nan 0.000 0.482 42 D N 0.417 120.811 120.400 -0.010 0.000 2.219 42 D HA -0.068 4.569 4.640 -0.005 0.000 0.205 42 D C 1.861 178.165 176.300 0.007 0.000 0.970 42 D CA 1.469 55.467 54.000 -0.003 0.000 0.851 42 D CB -0.332 40.465 40.800 -0.006 0.000 0.943 42 D HN 0.436 nan 8.370 nan 0.000 0.488 43 G N 0.018 108.825 108.800 0.012 0.000 2.920 43 G HA2 0.034 3.991 3.960 -0.005 0.000 0.208 43 G HA3 0.034 3.991 3.960 -0.005 0.000 0.208 43 G C 0.571 175.485 174.900 0.023 0.000 1.159 43 G CA -0.173 44.939 45.100 0.021 0.000 0.784 43 G HN 0.101 nan 8.290 nan 0.000 0.535 44 V N 1.132 121.058 119.914 0.020 0.000 2.493 44 V HA 0.101 4.217 4.120 -0.005 0.000 0.292 44 V C 0.633 176.743 176.094 0.026 0.000 1.016 44 V CA -0.011 62.303 62.300 0.024 0.000 1.097 44 V CB 0.838 32.672 31.823 0.020 0.000 0.947 44 V HN 0.254 nan 8.190 nan 0.000 0.479 45 K N 3.663 124.081 120.400 0.030 0.000 2.118 45 K HA 0.220 4.537 4.320 -0.005 0.000 0.267 45 K C 0.084 176.704 176.600 0.034 0.000 0.991 45 K CA -0.538 55.766 56.287 0.028 0.000 0.916 45 K CB 0.558 33.074 32.500 0.026 0.000 1.041 45 K HN 0.791 nan 8.250 nan 0.000 0.455 46 D N 1.841 122.258 120.400 0.029 0.000 2.689 46 D HA -0.192 4.445 4.640 -0.005 0.000 0.237 46 D C -0.630 175.696 176.300 0.043 0.000 1.148 46 D CA 1.041 55.059 54.000 0.031 0.000 0.656 46 D CB -0.895 39.923 40.800 0.029 0.000 1.050 46 D HN 0.651 nan 8.370 nan 0.000 0.426 47 K N -0.374 120.052 120.400 0.043 0.000 2.258 47 K HA 0.446 4.763 4.320 -0.005 0.000 0.264 47 K C 0.106 176.745 176.600 0.065 0.000 1.007 47 K CA -0.325 55.999 56.287 0.061 0.000 0.941 47 K CB 1.329 33.858 32.500 0.047 0.000 0.966 47 K HN -0.004 nan 8.250 nan 0.000 0.480 48 I N 2.712 123.344 120.570 0.104 0.000 2.447 48 I HA 0.149 4.316 4.170 -0.005 0.000 0.287 48 I C -0.756 175.447 176.117 0.143 0.000 1.023 48 I CA -0.493 60.865 61.300 0.096 0.000 1.083 48 I CB 1.672 39.716 38.000 0.073 0.000 1.245 48 I HN 0.744 nan 8.210 nan 0.000 0.434 49 T N 7.416 122.022 114.554 0.088 0.000 2.758 49 T HA 0.624 4.971 4.350 -0.005 0.000 0.285 49 T C 0.187 174.932 174.700 0.074 0.000 0.981 49 T CA -0.258 61.891 62.100 0.082 0.000 0.965 49 T CB 1.196 70.084 68.868 0.032 0.000 0.927 49 T HN 0.268 nan 8.240 nan 0.000 0.448 50 I N 6.199 126.834 120.570 0.108 0.000 2.390 50 I HA 0.294 4.461 4.170 -0.005 0.000 0.283 50 I C -2.205 173.947 176.117 0.058 0.000 1.016 50 I CA -2.679 58.669 61.300 0.080 0.000 1.151 50 I CB 1.803 39.871 38.000 0.113 0.000 1.293 50 I HN 0.300 nan 8.210 nan 0.000 0.458 51 P HA -0.031 nan 4.420 nan 0.000 0.269 51 P C 0.148 177.515 177.300 0.111 0.000 1.209 51 P CA 0.036 63.134 63.100 -0.002 0.000 0.776 51 P CB 0.617 32.312 31.700 -0.008 0.000 0.876 52 Y N 1.079 121.383 120.300 0.007 0.000 2.315 52 Y HA -0.169 4.378 4.550 -0.005 0.000 0.288 52 Y C 2.594 178.534 175.900 0.067 0.000 1.154 52 Y CA 1.814 59.941 58.100 0.045 0.000 1.229 52 Y CB -2.257 36.356 38.460 0.255 0.000 0.980 52 Y HN 0.398 nan 8.280 nan 0.000 0.540 53 T N -2.217 112.459 114.554 0.205 0.000 2.849 53 T HA -0.184 4.163 4.350 -0.005 0.000 0.270 53 T C 1.634 176.373 174.700 0.066 0.000 1.066 53 T CA 1.266 63.439 62.100 0.121 0.000 1.130 53 T CB -0.213 68.703 68.868 0.080 0.000 0.864 53 T HN 0.258 nan 8.240 nan 0.000 0.481 54 K N 0.446 120.875 120.400 0.049 0.000 2.487 54 K HA 0.261 4.578 4.320 -0.005 0.000 0.192 54 K C 0.064 176.647 176.600 -0.028 0.000 1.027 54 K CA 0.282 56.572 56.287 0.006 0.000 1.054 54 K CB 0.012 32.515 32.500 0.005 0.000 0.824 54 K HN 0.504 nan 8.250 nan 0.000 0.510 55 I N 2.484 123.049 120.570 -0.008 0.000 2.405 55 I HA 0.203 4.370 4.170 -0.005 0.000 0.280 55 I C -2.531 173.584 176.117 -0.003 0.000 1.027 55 I CA -2.627 58.652 61.300 -0.035 0.000 1.161 55 I CB 1.252 39.203 38.000 -0.082 0.000 1.300 55 I HN -0.292 nan 8.210 nan 0.000 0.463 56 P HA 0.077 nan 4.420 nan 0.000 0.264 56 P C 0.205 177.515 177.300 0.016 0.000 1.193 56 P CA 0.389 63.435 63.100 -0.090 0.000 0.763 56 P CB 0.320 31.875 31.700 -0.241 0.000 0.810 57 N N -0.533 118.184 118.700 0.029 0.000 2.955 57 N HA -0.224 4.513 4.740 -0.005 0.000 0.230 57 N C -0.116 175.396 175.510 0.003 0.000 0.891 57 N CA 0.785 53.845 53.050 0.015 0.000 1.002 57 N CB -1.616 36.887 38.487 0.025 0.000 1.063 57 N HN 0.389 nan 8.380 nan 0.000 0.601 58 F N 3.128 123.018 119.950 -0.100 0.000 2.443 58 F HA 0.295 4.818 4.527 -0.006 0.000 0.353 58 F C -1.628 174.036 175.800 -0.226 0.000 1.101 58 F CA -1.447 56.450 58.000 -0.173 0.000 1.226 58 F CB 0.637 39.552 39.000 -0.141 0.000 1.140 58 F HN -0.130 nan 8.300 nan 0.000 0.557 59 P HA 0.038 nan 4.420 nan 0.000 0.269 59 P C -1.381 175.843 177.300 -0.125 0.000 1.209 59 P CA -0.051 62.622 63.100 -0.711 0.000 0.776 59 P CB 0.494 31.117 31.700 -1.794 0.000 0.876 60 Q N 0.607 120.483 119.800 0.126 0.000 2.309 60 Q HA 0.345 4.681 4.340 -0.005 0.000 0.264 60 Q C 0.078 176.403 176.000 0.541 0.000 1.008 60 Q CA -0.468 55.578 55.803 0.405 0.000 0.853 60 Q CB 1.366 30.257 28.738 0.255 0.000 1.314 60 Q HN 0.486 nan 8.270 nan 0.000 0.448 61 T N -1.591 113.262 114.554 0.498 0.000 2.860 61 T HA 0.629 4.976 4.350 -0.005 0.000 0.299 61 T C 0.428 175.289 174.700 0.268 0.000 1.045 61 T CA -0.189 62.111 62.100 0.334 0.000 1.071 61 T CB 0.887 69.841 68.868 0.143 0.000 0.985 61 T HN 0.680 nan 8.240 nan 0.000 0.537 67 S N -0.334 115.332 115.700 -0.055 0.000 2.592 67 S HA 0.538 5.005 4.470 -0.005 0.000 0.271 67 S C 1.161 175.630 174.600 -0.218 0.000 1.326 67 S CA 0.350 58.499 58.200 -0.085 0.000 1.024 67 S CB 0.180 63.346 63.200 -0.056 0.000 0.921 67 S HN 1.749 nan 8.310 nan 0.000 0.527 68 G N 2.736 111.304 108.800 -0.387 0.000 2.527 68 G HA2 0.349 4.306 3.960 -0.005 0.000 0.248 68 G HA3 0.349 4.306 3.960 -0.005 0.000 0.248 68 G C -0.611 173.604 174.900 -1.142 0.000 1.231 68 G CA -0.523 44.044 45.100 -0.890 0.000 0.838 68 G HN 0.798 nan 8.290 nan 0.000 0.570 69 N N -0.091 118.079 118.700 -0.883 0.000 2.242 69 N HA 0.327 5.064 4.740 -0.005 0.000 0.292 69 N C -1.033 174.435 175.510 -0.069 0.000 1.125 69 N CA -0.574 52.237 53.050 -0.399 0.000 0.783 69 N CB 2.542 40.921 38.487 -0.179 0.000 1.558 69 N HN 0.244 nan 8.380 nan 0.000 0.472 70 L N 2.102 123.399 121.223 0.123 0.000 2.289 70 L HA 0.554 4.891 4.340 -0.005 0.000 0.285 70 L C -0.234 176.655 176.870 0.032 0.000 1.049 70 L CA -0.569 54.316 54.840 0.076 0.000 0.804 70 L CB 0.920 43.041 42.059 0.103 0.000 1.195 70 L HN 0.356 nan 8.230 nan 0.000 0.428 71 I N 3.116 123.625 120.570 -0.102 0.000 2.389 71 I HA 0.359 4.526 4.170 -0.005 0.000 0.288 71 I C -0.712 175.316 176.117 -0.147 0.000 0.999 71 I CA -0.222 61.064 61.300 -0.024 0.000 1.129 71 I CB 1.383 39.368 38.000 -0.025 0.000 1.288 71 I HN 0.288 nan 8.210 nan 0.000 0.444 72 F N 3.736 123.692 119.950 0.009 0.000 2.458 72 F HA 0.893 5.415 4.527 -0.009 0.000 0.330 72 F C 0.866 176.672 175.800 0.010 0.000 1.082 72 F CA -0.328 57.679 58.000 0.011 0.000 0.995 72 F CB 2.007 41.012 39.000 0.007 0.000 1.170 72 F HN 0.552 nan 8.300 nan 0.000 0.478 73 G N 0.216 109.125 108.800 0.181 0.000 2.367 73 G HA2 0.439 4.396 3.960 -0.005 0.000 0.272 73 G HA3 0.439 4.396 3.960 -0.005 0.000 0.272 73 G C -1.492 173.452 174.900 0.075 0.000 1.271 73 G CA -0.428 44.737 45.100 0.108 0.000 0.893 73 G HN 0.751 nan 8.290 nan 0.000 0.485 74 T N -1.249 113.336 114.554 0.051 0.000 2.863 74 T HA 0.772 5.119 4.350 -0.005 0.000 0.285 74 T C -0.601 174.118 174.700 0.031 0.000 1.009 74 T CA -0.659 61.464 62.100 0.039 0.000 0.989 74 T CB 1.872 70.760 68.868 0.034 0.000 1.004 74 T HN 0.616 nan 8.240 nan 0.000 0.455 75 L N 2.335 123.574 121.223 0.027 0.000 2.356 75 L HA 0.430 4.767 4.340 -0.005 0.000 0.277 75 L C 0.272 177.156 176.870 0.024 0.000 0.996 75 L CA -1.047 53.810 54.840 0.029 0.000 0.822 75 L CB 2.021 44.100 42.059 0.034 0.000 1.256 75 L HN 1.070 nan 8.230 nan 0.000 0.413 76 S N 2.130 117.846 115.700 0.027 0.000 3.462 76 S HA -0.246 4.221 4.470 -0.005 0.000 0.370 76 S C 1.170 175.779 174.600 0.015 0.000 1.028 76 S CA 0.920 59.134 58.200 0.022 0.000 1.119 76 S CB -1.334 61.880 63.200 0.022 0.000 0.906 76 S HN 1.339 nan 8.310 nan 0.000 0.471 77 G N -0.473 108.337 108.800 0.017 0.000 2.199 77 G HA2 -0.295 3.661 3.960 -0.005 0.000 0.254 77 G HA3 -0.295 3.661 3.960 -0.005 0.000 0.254 77 G C -0.028 174.880 174.900 0.014 0.000 0.982 77 G CA 0.216 45.324 45.100 0.015 0.000 0.632 77 G HN 0.628 nan 8.290 nan 0.000 0.529 78 R N 0.575 121.082 120.500 0.013 0.000 2.532 78 R HA 0.494 4.831 4.340 -0.005 0.000 0.295 78 R C 0.109 176.421 176.300 0.021 0.000 0.968 78 R CA -0.726 55.381 56.100 0.011 0.000 0.916 78 R CB 0.961 31.260 30.300 -0.002 0.000 1.124 78 R HN 0.288 nan 8.270 nan 0.000 0.463 79 K N 1.743 122.160 120.400 0.028 0.000 2.349 79 K HA 0.228 4.545 4.320 -0.005 0.000 0.288 79 K C 0.281 176.906 176.600 0.042 0.000 1.058 79 K CA -0.284 56.032 56.287 0.049 0.000 0.953 79 K CB 0.849 33.387 32.500 0.063 0.000 0.997 79 K HN 0.432 nan 8.250 nan 0.000 0.477 80 V N -0.092 119.844 119.914 0.038 0.000 3.001 80 V HA 0.664 4.780 4.120 -0.005 0.000 0.314 80 V C -0.961 175.076 176.094 -0.095 0.000 1.099 80 V CA -0.977 61.316 62.300 -0.012 0.000 0.989 80 V CB 1.993 33.807 31.823 -0.014 0.000 1.040 80 V HN 0.435 nan 8.190 nan 0.000 0.434 81 V N 3.534 123.325 119.914 -0.206 0.000 2.531 81 V HA 0.747 4.864 4.120 -0.005 0.000 0.301 81 V C -0.767 175.155 176.094 -0.286 0.000 1.034 81 V CA -0.240 61.751 62.300 -0.515 0.000 0.865 81 V CB 1.881 33.269 31.823 -0.725 0.000 0.995 81 V HN 0.944 nan 8.190 nan 0.000 0.424 82 V N 7.876 127.632 119.914 -0.264 0.000 2.417 82 V HA 0.478 4.595 4.120 -0.005 0.000 0.291 82 V C 0.210 176.254 176.094 -0.083 0.000 1.024 82 V CA -0.488 61.742 62.300 -0.116 0.000 0.861 82 V CB 1.708 33.489 31.823 -0.070 0.000 0.985 82 V HN 0.898 nan 8.190 nan 0.000 0.436 83 M N 4.341 123.932 119.600 -0.014 0.000 2.084 83 M HA 0.351 4.828 4.480 -0.005 0.000 0.351 83 M C -0.163 176.161 176.300 0.040 0.000 1.240 83 M CA 0.013 55.358 55.300 0.076 0.000 1.083 83 M CB 0.863 33.523 32.600 0.100 0.000 1.593 83 M HN 0.716 nan 8.290 nan 0.000 0.463 84 Q N 3.471 123.286 119.800 0.025 0.000 2.456 84 Q HA 0.529 4.866 4.340 -0.005 0.000 0.252 84 Q C -0.772 175.149 176.000 -0.132 0.000 1.042 84 Q CA -0.325 55.439 55.803 -0.065 0.000 0.766 84 Q CB 1.127 29.805 28.738 -0.099 0.000 1.196 84 Q HN 0.960 nan 8.270 nan 0.000 0.504 85 G N 3.601 112.337 108.800 -0.107 0.000 3.393 85 G HA2 -0.089 3.868 3.960 -0.005 0.000 0.676 85 G HA3 -0.089 3.868 3.960 -0.005 0.000 0.676 85 G C -1.139 173.580 174.900 -0.302 0.000 1.224 85 G CA -0.654 44.337 45.100 -0.182 0.000 1.109 85 G HN 0.672 nan 8.290 nan 0.000 0.519 86 R N 0.842 121.051 120.500 -0.485 0.000 2.919 86 R HA 0.895 5.231 4.340 -0.005 0.000 0.260 86 R C -1.286 174.383 176.300 -1.052 0.000 1.067 86 R CA -1.162 54.490 56.100 -0.746 0.000 1.003 86 R CB 1.385 31.392 30.300 -0.487 0.000 1.192 86 R HN 0.292 nan 8.270 nan 0.000 0.488 87 F N 0.583 120.229 119.950 -0.507 0.000 2.375 87 F HA 0.377 4.901 4.527 -0.006 0.000 0.361 87 F C -0.141 175.395 175.800 -0.440 0.000 1.117 87 F CA -0.655 56.974 58.000 -0.619 0.000 1.037 87 F CB 1.223 39.717 39.000 -0.844 0.000 1.192 87 F HN 0.458 nan 8.300 nan 0.000 0.452 88 H N 2.917 121.976 119.070 -0.017 0.000 2.463 88 H HA 0.289 4.842 4.556 -0.005 0.000 0.332 88 H C 1.007 176.220 175.328 -0.191 0.000 1.127 88 H CA -0.782 55.092 56.048 -0.291 0.000 1.238 88 H CB 1.448 30.651 29.762 -0.931 0.000 1.478 88 H HN 0.502 nan 8.280 nan 0.000 0.499 89 M N 1.839 121.420 119.600 -0.032 0.000 2.229 89 M HA -0.128 4.349 4.480 -0.005 0.000 0.264 89 M C 1.496 177.811 176.300 0.025 0.000 1.063 89 M CA 1.268 56.592 55.300 0.041 0.000 1.114 89 M CB -0.782 31.872 32.600 0.090 0.000 1.387 89 M HN 0.758 nan 8.290 nan 0.000 0.420 90 Y N -0.023 120.356 120.300 0.131 0.000 2.497 90 Y HA 0.044 4.592 4.550 -0.005 0.000 0.292 90 Y C 1.632 177.556 175.900 0.040 0.000 1.137 90 Y CA 0.409 58.540 58.100 0.053 0.000 1.285 90 Y CB -1.196 37.264 38.460 -0.001 0.000 0.991 90 Y HN 0.159 nan 8.280 nan 0.000 0.556 91 E N 0.665 120.859 120.200 -0.010 0.000 2.481 91 E HA 0.111 4.458 4.350 -0.005 0.000 0.195 91 E C 1.683 178.171 176.600 -0.187 0.000 1.047 91 E CA 0.767 57.153 56.400 -0.023 0.000 0.867 91 E CB -0.053 29.640 29.700 -0.012 0.000 0.858 91 E HN 0.724 nan 8.360 nan 0.000 0.513 92 G N 0.814 109.542 108.800 -0.121 0.000 2.159 92 G HA2 -0.262 3.695 3.960 -0.005 0.000 0.227 92 G HA3 -0.262 3.695 3.960 -0.005 0.000 0.227 92 G C -0.105 174.696 174.900 -0.166 0.000 0.986 92 G CA -0.176 44.843 45.100 -0.136 0.000 0.651 92 G HN 0.161 nan 8.290 nan 0.000 0.523 93 Y N 2.083 122.378 120.300 -0.008 0.000 2.457 93 Y HA 0.449 4.996 4.550 -0.004 0.000 0.341 93 Y C 1.485 177.356 175.900 -0.049 0.000 1.240 93 Y CA 0.196 58.277 58.100 -0.032 0.000 1.437 93 Y CB 0.807 39.257 38.460 -0.018 0.000 1.328 93 Y HN 0.411 nan 8.280 nan 0.000 0.588 94 S N 0.311 116.076 115.700 0.108 0.000 2.652 94 S HA 0.225 4.692 4.470 -0.005 0.000 0.270 94 S C 0.714 175.306 174.600 -0.014 0.000 1.243 94 S CA -0.449 57.762 58.200 0.019 0.000 0.999 94 S CB 0.750 63.940 63.200 -0.016 0.000 0.973 94 S HN 0.768 nan 8.310 nan 0.000 0.544 95 N N 0.918 119.601 118.700 -0.028 0.000 2.061 95 N HA -0.166 4.571 4.740 -0.005 0.000 0.193 95 N C 0.948 176.397 175.510 -0.102 0.000 1.030 95 N CA 1.663 54.683 53.050 -0.050 0.000 0.856 95 N CB -0.233 38.226 38.487 -0.045 0.000 1.023 95 N HN 0.630 nan 8.380 nan 0.000 0.424 96 D N 0.022 120.356 120.400 -0.109 0.000 2.144 96 D HA -0.098 4.539 4.640 -0.005 0.000 0.199 96 D C 1.818 177.984 176.300 -0.223 0.000 0.984 96 D CA 1.117 55.027 54.000 -0.151 0.000 0.834 96 D CB -0.354 40.372 40.800 -0.124 0.000 0.955 96 D HN 0.240 nan 8.370 nan 0.000 0.465 97 T N 0.654 115.069 114.554 -0.231 0.000 2.708 97 T HA -0.091 4.255 4.350 -0.005 0.000 0.266 97 T C 2.235 176.654 174.700 -0.469 0.000 1.037 97 T CA 0.719 62.578 62.100 -0.401 0.000 1.146 97 T CB -0.135 68.535 68.868 -0.331 0.000 0.865 97 T HN -0.023 nan 8.240 nan 0.000 0.435 98 V N 1.397 121.145 119.914 -0.277 0.000 2.453 98 V HA -0.050 4.067 4.120 -0.005 0.000 0.247 98 V C 2.787 178.750 176.094 -0.218 0.000 1.048 98 V CA 1.462 63.636 62.300 -0.210 0.000 1.049 98 V CB -1.033 30.728 31.823 -0.104 0.000 0.672 98 V HN 0.495 nan 8.190 nan 0.000 0.457 99 A N -0.260 122.427 122.820 -0.222 0.000 1.929 99 A HA -0.121 4.196 4.320 -0.005 0.000 0.216 99 A C 2.199 179.616 177.584 -0.278 0.000 1.176 99 A CA 1.696 53.595 52.037 -0.231 0.000 0.628 99 A CB -0.449 18.415 19.000 -0.227 0.000 0.816 99 A HN 0.484 nan 8.150 nan 0.000 0.444 100 L N 0.069 121.101 121.223 -0.319 0.000 2.017 100 L HA -0.079 4.257 4.340 -0.005 0.000 0.208 100 L C -0.748 175.951 176.870 -0.285 0.000 1.073 100 L CA 1.907 56.555 54.840 -0.321 0.000 0.745 100 L CB -0.784 41.060 42.059 -0.358 0.000 0.894 100 L HN 0.195 nan 8.230 nan 0.000 0.432 101 P HA -0.195 nan 4.420 nan 0.000 0.216 101 P C 1.729 179.002 177.300 -0.045 0.000 1.150 101 P CA 1.435 64.432 63.100 -0.172 0.000 0.837 101 P CB -0.108 31.470 31.700 -0.203 0.000 0.786 102 I N -0.815 119.690 120.570 -0.107 0.000 2.252 102 I HA -0.137 4.030 4.170 -0.005 0.000 0.245 102 I C 2.252 178.316 176.117 -0.088 0.000 1.102 102 I CA 1.490 62.741 61.300 -0.081 0.000 1.385 102 I CB -1.356 36.580 38.000 -0.106 0.000 1.064 102 I HN -0.002 nan 8.210 nan 0.000 0.414 103 R N 0.126 120.510 120.500 -0.192 0.000 2.115 103 R HA -0.050 4.287 4.340 -0.005 0.000 0.230 103 R C 2.373 178.669 176.300 -0.006 0.000 1.111 103 R CA 0.699 56.640 56.100 -0.266 0.000 0.976 103 R CB -0.220 29.603 30.300 -0.794 0.000 0.870 103 R HN 0.179 nan 8.270 nan 0.000 0.445 104 V N 1.275 121.202 119.914 0.022 0.000 2.295 104 V HA -0.277 3.840 4.120 -0.005 0.000 0.246 104 V C 2.300 178.479 176.094 0.142 0.000 1.049 104 V CA 1.775 64.152 62.300 0.129 0.000 1.024 104 V CB -0.330 31.611 31.823 0.198 0.000 0.648 104 V HN 0.326 nan 8.190 nan 0.000 0.447 105 M N -0.418 119.247 119.600 0.109 0.000 2.149 105 M HA -0.250 4.227 4.480 -0.005 0.000 0.261 105 M C 2.297 178.656 176.300 0.099 0.000 1.064 105 M CA 2.080 57.439 55.300 0.097 0.000 1.102 105 M CB -0.456 32.176 32.600 0.054 0.000 1.369 105 M HN 0.210 nan 8.290 nan 0.000 0.408 106 K N 1.147 121.608 120.400 0.101 0.000 2.032 106 K HA -0.098 4.219 4.320 -0.005 0.000 0.209 106 K C 1.548 178.234 176.600 0.143 0.000 1.048 106 K CA 1.567 57.930 56.287 0.126 0.000 0.927 106 K CB -0.474 32.136 32.500 0.183 0.000 0.712 106 K HN 0.322 nan 8.250 nan 0.000 0.441 107 L N 0.329 121.660 121.223 0.180 0.000 2.217 107 L HA -0.063 4.274 4.340 -0.005 0.000 0.211 107 L C 2.128 179.080 176.870 0.136 0.000 1.107 107 L CA 0.737 55.675 54.840 0.164 0.000 0.783 107 L CB -0.349 41.829 42.059 0.198 0.000 0.919 107 L HN 0.198 nan 8.230 nan 0.000 0.442 108 L N -0.392 120.917 121.223 0.142 0.000 2.395 108 L HA 0.016 4.353 4.340 -0.005 0.000 0.218 108 L C 1.455 178.392 176.870 0.112 0.000 1.130 108 L CA 0.904 55.828 54.840 0.140 0.000 0.826 108 L CB -0.277 41.901 42.059 0.199 0.000 0.941 108 L HN 0.519 nan 8.230 nan 0.000 0.451 109 G N -0.840 108.017 108.800 0.095 0.000 2.183 109 G HA2 -0.191 3.766 3.960 -0.005 0.000 0.168 109 G HA3 -0.191 3.766 3.960 -0.005 0.000 0.168 109 G C 0.102 175.036 174.900 0.058 0.000 1.008 109 G CA -0.337 44.804 45.100 0.069 0.000 0.677 109 G HN -0.008 nan 8.290 nan 0.000 0.498 110 V N 1.868 121.819 119.914 0.062 0.000 2.529 110 V HA 0.266 4.383 4.120 -0.005 0.000 0.292 110 V C 1.295 177.406 176.094 0.028 0.000 1.028 110 V CA 0.567 62.891 62.300 0.040 0.000 1.074 110 V CB 1.389 33.233 31.823 0.034 0.000 0.958 110 V HN 0.263 nan 8.190 nan 0.000 0.481 111 K N 4.381 124.789 120.400 0.013 0.000 2.370 111 K HA 0.424 4.741 4.320 -0.005 0.000 0.194 111 K C 0.052 176.647 176.600 -0.008 0.000 1.070 111 K CA 0.560 56.849 56.287 0.003 0.000 0.998 111 K CB 0.811 33.310 32.500 -0.001 0.000 0.911 111 K HN 0.521 nan 8.250 nan 0.000 0.533 112 I N 1.601 122.162 120.570 -0.015 0.000 2.533 112 I HA 0.233 4.400 4.170 -0.005 0.000 0.290 112 I C -1.357 174.747 176.117 -0.021 0.000 1.056 112 I CA -1.204 60.081 61.300 -0.025 0.000 1.057 112 I CB 2.404 40.375 38.000 -0.048 0.000 1.240 112 I HN -0.197 nan 8.210 nan 0.000 0.423 113 L N 7.395 128.610 121.223 -0.015 0.000 2.313 113 L HA 0.616 4.953 4.340 -0.005 0.000 0.283 113 L C -0.956 175.920 176.870 0.011 0.000 1.013 113 L CA -0.119 54.717 54.840 -0.006 0.000 0.816 113 L CB 1.323 43.373 42.059 -0.014 0.000 1.236 113 L HN 0.522 nan 8.230 nan 0.000 0.419 114 M N 5.838 125.452 119.600 0.024 0.000 2.114 114 M HA 0.542 5.019 4.480 -0.005 0.000 0.332 114 M C -1.124 175.261 176.300 0.141 0.000 1.014 114 M CA -0.669 54.661 55.300 0.051 0.000 0.956 114 M CB 1.769 34.311 32.600 -0.096 0.000 1.551 114 M HN 0.291 nan 8.290 nan 0.000 0.427 115 V N 2.039 122.010 119.914 0.096 0.000 2.680 115 V HA 0.680 4.797 4.120 -0.005 0.000 0.309 115 V C -0.183 175.980 176.094 0.115 0.000 1.052 115 V CA -0.668 61.683 62.300 0.084 0.000 0.908 115 V CB 2.081 33.898 31.823 -0.010 0.000 1.001 115 V HN 0.953 nan 8.190 nan 0.000 0.431 116 S N 3.033 118.796 115.700 0.105 0.000 2.566 116 S HA 0.912 5.379 4.470 -0.005 0.000 0.298 116 S C -0.812 173.815 174.600 0.045 0.000 1.083 116 S CA -0.812 57.429 58.200 0.070 0.000 0.978 116 S CB 2.206 65.394 63.200 -0.020 0.000 1.073 116 S HN 1.051 nan 8.310 nan 0.000 0.491 117 N N -0.293 118.449 118.700 0.069 0.000 2.934 117 N HA 0.691 5.428 4.740 -0.005 0.000 0.253 117 N C -1.509 174.087 175.510 0.144 0.000 1.466 117 N CA -0.961 52.155 53.050 0.109 0.000 0.858 117 N CB 1.094 39.652 38.487 0.118 0.000 1.459 117 N HN 0.922 nan 8.380 nan 0.000 0.532 118 A N -0.475 122.434 122.820 0.149 0.000 2.317 118 A HA 0.927 5.244 4.320 -0.005 0.000 0.327 118 A C -0.541 177.139 177.584 0.160 0.000 1.178 118 A CA -0.141 51.980 52.037 0.141 0.000 0.817 118 A CB 0.318 19.382 19.000 0.108 0.000 1.189 118 A HN 1.118 nan 8.150 nan 0.000 0.489 119 A N 1.185 124.095 122.820 0.150 0.000 2.566 119 A HA 0.857 5.173 4.320 -0.005 0.000 0.292 119 A C 0.081 177.712 177.584 0.078 0.000 1.112 119 A CA -0.144 51.967 52.037 0.124 0.000 0.707 119 A CB 1.193 20.295 19.000 0.171 0.000 1.302 119 A HN 1.835 nan 8.150 nan 0.000 0.409 120 G N -0.284 108.542 108.800 0.044 0.000 2.356 120 G HA2 0.524 4.481 3.960 -0.005 0.000 0.298 120 G HA3 0.524 4.481 3.960 -0.005 0.000 0.298 120 G C 0.273 175.170 174.900 -0.006 0.000 1.145 120 G CA 0.165 45.283 45.100 0.030 0.000 0.850 120 G HN 1.248 nan 8.290 nan 0.000 0.487 121 G N 0.979 109.769 108.800 -0.016 0.000 2.349 121 G HA2 0.409 4.366 3.960 -0.005 0.000 0.281 121 G HA3 0.409 4.366 3.960 -0.005 0.000 0.281 121 G C 0.738 175.617 174.900 -0.034 0.000 1.182 121 G CA -0.463 44.617 45.100 -0.034 0.000 0.899 121 G HN 0.526 nan 8.290 nan 0.000 0.455 122 L N 2.503 123.706 121.223 -0.034 0.000 2.262 122 L HA 0.152 4.488 4.340 -0.005 0.000 0.197 122 L C 1.580 178.436 176.870 -0.024 0.000 1.073 122 L CA -0.262 54.561 54.840 -0.027 0.000 0.800 122 L CB -0.282 41.762 42.059 -0.025 0.000 0.987 122 L HN 0.453 nan 8.230 nan 0.000 0.470 123 N N 1.589 120.275 118.700 -0.023 0.000 2.359 123 N HA -0.117 4.620 4.740 -0.005 0.000 0.261 123 N C 0.653 176.147 175.510 -0.027 0.000 1.267 123 N CA 0.296 53.335 53.050 -0.017 0.000 0.864 123 N CB 0.770 39.249 38.487 -0.013 0.000 1.063 123 N HN 0.099 nan 8.380 nan 0.000 0.474 124 R N 1.699 122.192 120.500 -0.013 0.000 2.307 124 R HA -0.044 4.293 4.340 -0.005 0.000 0.199 124 R C 1.604 177.898 176.300 -0.010 0.000 1.000 124 R CA 0.555 56.647 56.100 -0.014 0.000 1.023 124 R CB -0.489 29.808 30.300 -0.005 0.000 0.908 124 R HN 0.700 nan 8.270 nan 0.000 0.473 125 S N -0.321 115.378 115.700 -0.002 0.000 2.527 125 S HA 0.090 4.557 4.470 -0.005 0.000 0.222 125 S C 1.038 175.624 174.600 -0.023 0.000 0.985 125 S CA -0.163 58.050 58.200 0.022 0.000 0.921 125 S CB -0.108 63.141 63.200 0.082 0.000 0.772 125 S HN 0.082 nan 8.310 nan 0.000 0.529 126 L N 1.572 122.729 121.223 -0.111 0.000 2.436 126 L HA 0.430 4.767 4.340 -0.005 0.000 0.265 126 L C 0.299 177.104 176.870 -0.109 0.000 1.168 126 L CA -0.203 54.512 54.840 -0.209 0.000 0.815 126 L CB 0.605 42.536 42.059 -0.215 0.000 1.109 126 L HN 0.123 nan 8.230 nan 0.000 0.462 127 K N 2.135 122.470 120.400 -0.108 0.000 2.385 127 K HA 0.515 4.832 4.320 -0.005 0.000 0.248 127 K C -1.029 175.524 176.600 -0.079 0.000 0.955 127 K CA -0.987 55.260 56.287 -0.067 0.000 0.816 127 K CB 2.205 34.682 32.500 -0.039 0.000 1.250 127 K HN 0.375 nan 8.250 nan 0.000 0.434 128 L N 1.553 122.736 121.223 -0.066 0.000 2.578 128 L HA -0.062 4.275 4.340 -0.005 0.000 0.279 128 L C 1.266 178.081 176.870 -0.092 0.000 1.227 128 L CA 1.167 55.966 54.840 -0.067 0.000 0.900 128 L CB -0.157 41.869 42.059 -0.055 0.000 1.144 128 L HN 1.136 nan 8.230 nan 0.000 0.496 129 G N 1.715 110.448 108.800 -0.111 0.000 2.175 129 G HA2 -0.221 3.736 3.960 -0.005 0.000 0.244 129 G HA3 -0.221 3.736 3.960 -0.005 0.000 0.244 129 G C 0.077 174.773 174.900 -0.340 0.000 0.982 129 G CA -0.221 44.764 45.100 -0.191 0.000 0.641 129 G HN 0.615 nan 8.290 nan 0.000 0.527 130 D N -0.126 120.138 120.400 -0.226 0.000 2.362 130 D HA 0.514 5.151 4.640 -0.005 0.000 0.242 130 D C 0.509 176.714 176.300 -0.158 0.000 1.132 130 D CA 0.187 54.064 54.000 -0.204 0.000 0.907 130 D CB 0.307 41.044 40.800 -0.105 0.000 1.195 130 D HN 0.193 nan 8.370 nan 0.000 0.429 131 F N 0.210 120.278 119.950 0.196 0.000 2.420 131 F HA 0.357 4.882 4.527 -0.003 0.000 0.342 131 F C 0.285 176.264 175.800 0.298 0.000 1.113 131 F CA -0.946 57.224 58.000 0.282 0.000 1.059 131 F CB 1.313 40.563 39.000 0.416 0.000 1.128 131 F HN -0.140 nan 8.300 nan 0.000 0.475 132 V N 5.545 125.717 119.914 0.429 0.000 2.304 132 V HA 0.269 4.386 4.120 -0.005 0.000 0.278 132 V C 0.178 176.411 176.094 0.231 0.000 1.018 132 V CA -0.759 61.719 62.300 0.298 0.000 0.814 132 V CB 1.050 32.976 31.823 0.173 0.000 1.021 132 V HN 0.582 nan 8.190 nan 0.000 0.440 133 I N 5.427 126.145 120.570 0.248 0.000 2.668 133 I HA 0.060 4.226 4.170 -0.005 0.000 0.285 133 I C 0.299 176.387 176.117 -0.049 0.000 1.168 133 I CA 0.202 61.540 61.300 0.064 0.000 1.424 133 I CB 0.478 38.594 38.000 0.193 0.000 1.377 133 I HN 0.372 nan 8.210 nan 0.000 0.560 134 L N 7.957 129.036 121.223 -0.239 0.000 2.361 134 L HA 0.130 4.467 4.340 -0.005 0.000 0.278 134 L C 1.276 177.876 176.870 -0.451 0.000 1.113 134 L CA -0.143 54.445 54.840 -0.420 0.000 0.849 134 L CB 0.298 41.892 42.059 -0.775 0.000 1.155 134 L HN 0.737 nan 8.230 nan 0.000 0.452 135 K N 0.076 120.311 120.400 -0.276 0.000 2.354 135 K HA 0.248 4.565 4.320 -0.005 0.000 0.194 135 K C -0.029 176.526 176.600 -0.074 0.000 1.045 135 K CA -0.098 56.131 56.287 -0.098 0.000 1.026 135 K CB 0.737 33.242 32.500 0.008 0.000 0.866 135 K HN 0.490 nan 8.250 nan 0.000 0.530 136 D N -0.167 120.091 120.400 -0.237 0.000 2.725 136 D HA 0.190 4.827 4.640 -0.005 0.000 0.292 136 D C -1.696 174.581 176.300 -0.038 0.000 1.288 136 D CA -0.593 53.373 54.000 -0.056 0.000 0.784 136 D CB 1.304 42.111 40.800 0.013 0.000 1.308 136 D HN 0.322 nan 8.370 nan 0.000 0.429 137 H N -1.053 118.109 119.070 0.153 0.000 3.008 137 H HA 0.661 5.214 4.556 -0.006 0.000 0.354 137 H C -1.031 174.404 175.328 0.178 0.000 1.252 137 H CA -0.957 55.195 56.048 0.173 0.000 1.117 137 H CB 1.296 31.202 29.762 0.241 0.000 1.857 137 H HN 0.253 nan 8.280 nan 0.000 0.547 138 I N 2.397 123.225 120.570 0.431 0.000 2.411 138 I HA 0.107 4.274 4.170 -0.005 0.000 0.284 138 I C -1.102 175.239 176.117 0.373 0.000 1.012 138 I CA -0.626 60.884 61.300 0.351 0.000 1.119 138 I CB 1.903 40.019 38.000 0.192 0.000 1.261 138 I HN 0.572 nan 8.210 nan 0.000 0.448 139 Y N 7.201 127.637 120.300 0.227 0.000 2.802 139 Y HA 0.298 4.845 4.550 -0.004 0.000 0.330 139 Y C 0.946 176.895 175.900 0.081 0.000 1.193 139 Y CA -0.674 57.485 58.100 0.099 0.000 1.427 139 Y CB 0.611 39.115 38.460 0.073 0.000 1.357 139 Y HN 0.657 nan 8.280 nan 0.000 0.501 140 L N 4.975 126.308 121.223 0.184 0.000 2.012 140 L HA -0.162 4.175 4.340 -0.005 0.000 0.210 140 L C -0.685 176.145 176.870 -0.067 0.000 1.073 140 L CA 1.139 56.010 54.840 0.051 0.000 0.748 140 L CB -1.667 40.424 42.059 0.054 0.000 0.891 140 L HN 0.470 nan 8.230 nan 0.000 0.431 141 P HA -0.156 nan 4.420 nan 0.000 0.216 141 P C 1.576 178.594 177.300 -0.470 0.000 1.153 141 P CA 1.759 64.730 63.100 -0.215 0.000 0.858 141 P CB -0.205 31.433 31.700 -0.105 0.000 0.789 142 G N -0.226 107.944 108.800 -1.051 0.000 2.418 142 G HA2 -0.216 3.740 3.960 -0.005 0.000 0.217 142 G HA3 -0.216 3.740 3.960 -0.005 0.000 0.217 142 G C 1.473 176.174 174.900 -0.331 0.000 1.158 142 G CA 0.510 45.027 45.100 -0.971 0.000 0.771 142 G HN 0.228 nan 8.290 nan 0.000 0.545 143 L N 0.655 121.762 121.223 -0.195 0.000 2.201 143 L HA 0.063 4.400 4.340 -0.005 0.000 0.212 143 L C 2.672 179.503 176.870 -0.064 0.000 1.105 143 L CA 0.770 55.572 54.840 -0.063 0.000 0.775 143 L CB -0.252 41.804 42.059 -0.005 0.000 0.913 143 L HN 0.325 nan 8.230 nan 0.000 0.440 144 G N -1.139 107.604 108.800 -0.094 0.000 3.383 144 G HA2 0.206 4.163 3.960 -0.005 0.000 0.251 144 G HA3 0.206 4.163 3.960 -0.005 0.000 0.251 144 G C 0.756 175.616 174.900 -0.067 0.000 1.203 144 G CA -0.302 44.759 45.100 -0.065 0.000 0.852 144 G HN 0.214 nan 8.290 nan 0.000 0.531 145 L N -1.103 120.072 121.223 -0.081 0.000 4.793 145 L HA -0.154 4.183 4.340 -0.005 0.000 0.404 145 L C 0.424 177.248 176.870 -0.076 0.000 1.022 145 L CA 0.530 55.332 54.840 -0.063 0.000 1.242 145 L CB -2.057 39.981 42.059 -0.034 0.000 2.049 145 L HN 0.426 nan 8.230 nan 0.000 0.637 146 N N -0.427 118.199 118.700 -0.122 0.000 2.389 146 N HA 0.207 4.944 4.740 -0.005 0.000 0.260 146 N C 0.306 175.715 175.510 -0.169 0.000 1.191 146 N CA -0.066 52.917 53.050 -0.111 0.000 0.885 146 N CB 0.158 38.596 38.487 -0.080 0.000 1.162 146 N HN 0.450 nan 8.380 nan 0.000 0.512 147 N N 1.008 119.590 118.700 -0.196 0.000 2.492 147 N HA 0.054 4.791 4.740 -0.005 0.000 0.262 147 N C 1.232 176.756 175.510 0.022 0.000 1.202 147 N CA -0.111 52.855 53.050 -0.140 0.000 0.926 147 N CB 0.775 39.222 38.487 -0.067 0.000 1.078 147 N HN 0.208 nan 8.380 nan 0.000 0.454 148 I N 3.537 124.198 120.570 0.150 0.000 2.423 148 I HA -0.237 3.930 4.170 -0.005 0.000 0.254 148 I C 1.106 177.209 176.117 -0.023 0.000 1.151 148 I CA 1.260 62.597 61.300 0.062 0.000 1.421 148 I CB 0.114 38.153 38.000 0.065 0.000 1.079 148 I HN 0.690 nan 8.210 nan 0.000 0.431 149 L N 0.176 121.383 121.223 -0.027 0.000 2.591 149 L HA 0.083 4.420 4.340 -0.005 0.000 0.228 149 L C 0.651 177.473 176.870 -0.080 0.000 1.133 149 L CA -0.378 54.400 54.840 -0.104 0.000 0.880 149 L CB -0.048 41.928 42.059 -0.137 0.000 1.033 149 L HN -0.081 nan 8.230 nan 0.000 0.450 150 V N 1.190 121.076 119.914 -0.046 0.000 2.617 150 V HA 0.357 4.473 4.120 -0.005 0.000 0.304 150 V C 0.869 176.934 176.094 -0.048 0.000 1.040 150 V CA 0.857 63.133 62.300 -0.040 0.000 1.149 150 V CB -0.117 31.688 31.823 -0.030 0.000 0.914 150 V HN 0.549 nan 8.190 nan 0.000 0.487 151 G N 5.921 114.694 108.800 -0.046 0.000 2.371 151 G HA2 0.036 3.993 3.960 -0.005 0.000 0.663 151 G HA3 0.036 3.993 3.960 -0.005 0.000 0.663 151 G C -3.124 171.745 174.900 -0.051 0.000 1.311 151 G CA -0.973 44.101 45.100 -0.044 0.000 0.985 151 G HN 0.663 nan 8.290 nan 0.000 0.566 152 P HA 0.252 nan 4.420 nan 0.000 0.264 152 P C -0.003 177.272 177.300 -0.042 0.000 1.183 152 P CA -0.119 62.959 63.100 -0.037 0.000 0.763 152 P CB 0.411 32.099 31.700 -0.021 0.000 0.807 153 N N 2.435 121.108 118.700 -0.045 0.000 2.520 153 N HA 0.005 4.742 4.740 -0.005 0.000 0.273 153 N C -0.357 175.178 175.510 0.041 0.000 1.155 153 N CA -0.073 52.965 53.050 -0.020 0.000 0.967 153 N CB 0.256 38.725 38.487 -0.030 0.000 1.092 153 N HN 0.143 nan 8.380 nan 0.000 0.457 154 Q N 2.670 122.536 119.800 0.110 0.000 2.472 154 Q HA 0.080 4.417 4.340 -0.005 0.000 0.227 154 Q C 0.291 176.420 176.000 0.215 0.000 1.156 154 Q CA -0.149 55.766 55.803 0.187 0.000 0.924 154 Q CB 0.791 29.715 28.738 0.311 0.000 1.354 154 Q HN 0.674 nan 8.270 nan 0.000 0.525 155 E N 1.351 121.605 120.200 0.088 0.000 2.204 155 E HA -0.150 4.197 4.350 -0.005 0.000 0.195 155 E C 1.379 177.964 176.600 -0.026 0.000 0.990 155 E CA 1.025 57.446 56.400 0.035 0.000 0.821 155 E CB 0.137 29.836 29.700 -0.001 0.000 0.750 155 E HN 0.591 nan 8.360 nan 0.000 0.477 156 A N 0.146 122.911 122.820 -0.092 0.000 2.019 156 A HA -0.132 4.185 4.320 -0.005 0.000 0.219 156 A C 1.747 179.092 177.584 -0.399 0.000 1.164 156 A CA 1.029 52.897 52.037 -0.281 0.000 0.644 156 A CB -0.450 18.296 19.000 -0.423 0.000 0.805 156 A HN 0.132 nan 8.150 nan 0.000 0.449 157 F N -1.326 118.629 119.950 0.008 0.000 2.437 157 F HA 0.414 4.937 4.527 -0.007 0.000 0.288 157 F C 1.528 177.207 175.800 -0.201 0.000 1.085 157 F CA 0.765 58.760 58.000 -0.009 0.000 1.430 157 F CB -0.012 39.061 39.000 0.122 0.000 1.120 157 F HN 0.372 nan 8.300 nan 0.000 0.556 158 G N -1.326 107.376 108.800 -0.163 0.000 2.427 158 G HA2 0.360 4.317 3.960 -0.005 0.000 0.306 158 G HA3 0.360 4.317 3.960 -0.005 0.000 0.306 158 G C -1.347 173.386 174.900 -0.277 0.000 1.280 158 G CA -0.495 44.263 45.100 -0.570 0.000 0.837 158 G HN -0.120 nan 8.290 nan 0.000 0.482 159 T N -1.159 113.262 114.554 -0.223 0.000 2.902 159 T HA 0.425 4.772 4.350 -0.005 0.000 0.280 159 T C 1.671 176.412 174.700 0.068 0.000 0.992 159 T CA -0.060 62.028 62.100 -0.019 0.000 1.015 159 T CB 1.426 70.294 68.868 -0.001 0.000 1.044 159 T HN 0.653 nan 8.240 nan 0.000 0.520 160 R N 1.421 121.881 120.500 -0.068 0.000 2.081 160 R HA 0.068 4.405 4.340 -0.005 0.000 0.235 160 R C -0.042 175.989 176.300 -0.449 0.000 1.131 160 R CA 1.720 57.612 56.100 -0.345 0.000 0.960 160 R CB -0.352 29.552 30.300 -0.660 0.000 0.856 160 R HN 0.552 nan 8.270 nan 0.000 0.436 161 F N 2.663 122.668 119.950 0.092 0.000 2.371 161 F HA 0.419 4.943 4.527 -0.006 0.000 0.343 161 F C -1.968 173.884 175.800 0.087 0.000 1.150 161 F CA -2.961 55.087 58.000 0.081 0.000 1.220 161 F CB 0.889 39.922 39.000 0.054 0.000 1.475 161 F HN 0.002 nan 8.300 nan 0.000 0.521 162 P HA 0.253 nan 4.420 nan 0.000 0.271 162 P C -0.351 177.040 177.300 0.151 0.000 1.216 162 P CA -0.116 63.092 63.100 0.179 0.000 0.771 162 P CB 1.200 33.027 31.700 0.212 0.000 0.864 163 A N 3.289 126.172 122.820 0.105 0.000 2.340 163 A HA 0.367 4.684 4.320 -0.005 0.000 0.268 163 A C 0.665 178.282 177.584 0.055 0.000 1.100 163 A CA -0.552 51.531 52.037 0.076 0.000 0.803 163 A CB -0.009 19.022 19.000 0.052 0.000 1.043 163 A HN 0.627 nan 8.150 nan 0.000 0.488 164 L N 2.217 123.465 121.223 0.042 0.000 3.062 164 L HA 0.133 4.470 4.340 -0.005 0.000 0.255 164 L C 0.661 177.518 176.870 -0.020 0.000 1.274 164 L CA -0.133 54.709 54.840 0.003 0.000 1.047 164 L CB -0.113 41.950 42.059 0.007 0.000 1.402 164 L HN 0.771 nan 8.230 nan 0.000 0.550 165 S N -1.095 114.605 115.700 -0.001 0.000 2.531 165 S HA 0.109 4.576 4.470 -0.005 0.000 0.279 165 S C 0.918 175.514 174.600 -0.007 0.000 1.305 165 S CA -0.391 57.809 58.200 0.001 0.000 1.058 165 S CB 0.960 64.167 63.200 0.010 0.000 0.899 165 S HN 0.506 nan 8.310 nan 0.000 0.493 166 N N 0.783 119.487 118.700 0.006 0.000 2.725 166 N HA -0.243 4.494 4.740 -0.005 0.000 0.249 166 N C 0.926 176.418 175.510 -0.031 0.000 1.103 166 N CA 0.911 53.968 53.050 0.012 0.000 0.707 166 N CB -1.411 37.082 38.487 0.010 0.000 1.043 166 N HN 0.893 nan 8.380 nan 0.000 0.553 167 A N -0.889 121.882 122.820 -0.082 0.000 1.908 167 A HA -0.114 4.203 4.320 -0.005 0.000 0.218 167 A C 0.611 177.927 177.584 -0.446 0.000 1.181 167 A CA 1.435 53.307 52.037 -0.275 0.000 0.627 167 A CB -0.378 18.393 19.000 -0.381 0.000 0.818 167 A HN 0.448 nan 8.150 nan 0.000 0.445 168 Y N 0.751 121.046 120.300 -0.008 0.000 2.751 168 Y HA 0.359 4.906 4.550 -0.004 0.000 0.333 168 Y C 0.022 175.938 175.900 0.028 0.000 1.122 168 Y CA -1.396 56.707 58.100 0.005 0.000 1.367 168 Y CB -0.250 38.205 38.460 -0.009 0.000 1.242 168 Y HN 0.304 nan 8.280 nan 0.000 0.505 169 D N 2.634 123.087 120.400 0.088 0.000 2.662 169 D HA -0.114 4.523 4.640 -0.005 0.000 0.233 169 D C 1.503 177.860 176.300 0.095 0.000 1.129 169 D CA 0.405 54.444 54.000 0.065 0.000 0.851 169 D CB 0.881 41.702 40.800 0.035 0.000 1.152 169 D HN 0.678 nan 8.370 nan 0.000 0.507 170 R N 2.657 123.200 120.500 0.072 0.000 2.115 170 R HA -0.115 4.222 4.340 -0.005 0.000 0.226 170 R C 0.773 177.106 176.300 0.055 0.000 1.100 170 R CA 0.941 57.085 56.100 0.073 0.000 0.980 170 R CB -0.070 30.264 30.300 0.057 0.000 0.875 170 R HN 0.387 nan 8.270 nan 0.000 0.445 171 D N 1.406 121.825 120.400 0.031 0.000 2.144 171 D HA -0.070 4.567 4.640 -0.005 0.000 0.200 171 D C 2.121 178.414 176.300 -0.011 0.000 0.978 171 D CA 1.018 55.022 54.000 0.008 0.000 0.833 171 D CB -0.049 40.747 40.800 -0.006 0.000 0.961 171 D HN 0.259 nan 8.370 nan 0.000 0.470 172 L N 0.356 121.573 121.223 -0.009 0.000 2.093 172 L HA -0.085 4.252 4.340 -0.005 0.000 0.208 172 L C 2.578 179.424 176.870 -0.040 0.000 1.085 172 L CA 0.906 55.700 54.840 -0.076 0.000 0.755 172 L CB -0.213 41.818 42.059 -0.046 0.000 0.904 172 L HN -0.075 nan 8.230 nan 0.000 0.435 173 R N 0.252 120.827 120.500 0.126 0.000 2.073 173 R HA -0.197 4.140 4.340 -0.005 0.000 0.234 173 R C 2.339 178.715 176.300 0.127 0.000 1.134 173 R CA 1.476 57.702 56.100 0.209 0.000 0.952 173 R CB -0.279 30.140 30.300 0.198 0.000 0.850 173 R HN 0.224 nan 8.270 nan 0.000 0.433 174 K N 0.720 121.164 120.400 0.072 0.000 2.063 174 K HA -0.181 4.136 4.320 -0.005 0.000 0.208 174 K C 2.042 178.659 176.600 0.028 0.000 1.048 174 K CA 1.266 57.583 56.287 0.050 0.000 0.928 174 K CB -0.140 32.377 32.500 0.029 0.000 0.713 174 K HN 0.026 nan 8.250 nan 0.000 0.442 175 L N 0.826 122.038 121.223 -0.017 0.000 2.046 175 L HA -0.073 4.264 4.340 -0.005 0.000 0.208 175 L C 2.162 179.012 176.870 -0.035 0.000 1.077 175 L CA 2.096 56.905 54.840 -0.051 0.000 0.747 175 L CB -0.755 41.236 42.059 -0.114 0.000 0.896 175 L HN 0.218 nan 8.230 nan 0.000 0.432 176 A N -1.124 121.651 122.820 -0.076 0.000 1.902 176 A HA -0.138 4.179 4.320 -0.005 0.000 0.217 176 A C 2.260 180.086 177.584 0.402 0.000 1.181 176 A CA 1.962 54.023 52.037 0.040 0.000 0.623 176 A CB -1.094 17.797 19.000 -0.182 0.000 0.818 176 A HN 0.316 nan 8.150 nan 0.000 0.443 177 V N -0.164 119.910 119.914 0.266 0.000 2.343 177 V HA -0.320 3.797 4.120 -0.005 0.000 0.247 177 V C 2.638 178.771 176.094 0.066 0.000 1.051 177 V CA 2.295 64.709 62.300 0.191 0.000 1.036 177 V CB -0.916 30.986 31.823 0.130 0.000 0.654 177 V HN 0.650 nan 8.190 nan 0.000 0.451 178 Q N -0.606 119.223 119.800 0.048 0.000 2.084 178 Q HA -0.161 4.176 4.340 -0.005 0.000 0.202 178 Q C 2.323 178.307 176.000 -0.025 0.000 0.978 178 Q CA 1.770 57.572 55.803 -0.002 0.000 0.844 178 Q CB -0.298 28.440 28.738 0.000 0.000 0.898 178 Q HN 0.536 nan 8.270 nan 0.000 0.426 179 V N 0.756 120.690 119.914 0.035 0.000 2.358 179 V HA -0.269 3.848 4.120 -0.005 0.000 0.246 179 V C 2.216 178.209 176.094 -0.169 0.000 1.047 179 V CA 1.755 64.079 62.300 0.041 0.000 1.035 179 V CB -0.942 31.000 31.823 0.198 0.000 0.658 179 V HN 0.412 nan 8.190 nan 0.000 0.452 180 A N -0.303 122.317 122.820 -0.334 0.000 1.877 180 A HA -0.258 4.059 4.320 -0.005 0.000 0.216 180 A C 2.173 179.232 177.584 -0.875 0.000 1.186 180 A CA 1.994 53.298 52.037 -1.221 0.000 0.620 180 A CB -0.484 17.890 19.000 -1.042 0.000 0.822 180 A HN 0.618 nan 8.150 nan 0.000 0.443 181 E N -0.289 119.668 120.200 -0.405 0.000 2.077 181 E HA -0.218 4.129 4.350 -0.005 0.000 0.193 181 E C 2.042 178.522 176.600 -0.200 0.000 0.989 181 E CA 1.348 57.596 56.400 -0.252 0.000 0.800 181 E CB -0.192 29.426 29.700 -0.137 0.000 0.746 181 E HN 0.937 nan 8.360 nan 0.000 0.452 182 E N 0.420 120.521 120.200 -0.166 0.000 2.347 182 E HA -0.099 4.248 4.350 -0.005 0.000 0.196 182 E C 1.157 177.705 176.600 -0.086 0.000 1.008 182 E CA 0.660 57.002 56.400 -0.096 0.000 0.852 182 E CB 0.018 29.685 29.700 -0.055 0.000 0.783 182 E HN 0.123 nan 8.360 nan 0.000 0.505 183 N N 0.390 118.993 118.700 -0.162 0.000 2.230 183 N HA 0.077 4.814 4.740 -0.005 0.000 0.202 183 N C 0.476 175.992 175.510 0.010 0.000 1.119 183 N CA 0.659 53.686 53.050 -0.039 0.000 0.851 183 N CB 1.399 39.942 38.487 0.093 0.000 0.990 183 N HN 0.397 nan 8.380 nan 0.000 0.497 184 G N 1.770 110.505 108.800 -0.108 0.000 2.137 184 G HA2 -0.272 3.685 3.960 -0.005 0.000 0.237 184 G HA3 -0.272 3.685 3.960 -0.005 0.000 0.237 184 G C 0.129 175.070 174.900 0.069 0.000 1.002 184 G CA 0.352 45.444 45.100 -0.013 0.000 0.702 184 G HN 0.483 nan 8.290 nan 0.000 0.515 185 F N -1.636 118.270 119.950 -0.072 0.000 2.814 185 F HA 0.590 5.113 4.527 -0.006 0.000 0.326 185 F C 1.356 177.086 175.800 -0.116 0.000 1.159 185 F CA -0.210 57.739 58.000 -0.085 0.000 1.234 185 F CB -0.092 38.863 39.000 -0.075 0.000 1.016 185 F HN 0.072 nan 8.300 nan 0.000 0.510 186 G N 1.768 110.421 108.800 -0.245 0.000 2.448 186 G HA2 -0.324 3.633 3.960 -0.005 0.000 0.219 186 G HA3 -0.324 3.633 3.960 -0.005 0.000 0.219 186 G C 1.174 176.020 174.900 -0.090 0.000 1.127 186 G CA 1.161 46.141 45.100 -0.199 0.000 0.766 186 G HN 0.602 nan 8.290 nan 0.000 0.552 187 N N 0.577 119.249 118.700 -0.046 0.000 2.348 187 N HA -0.052 4.685 4.740 -0.005 0.000 0.185 187 N C 1.827 177.339 175.510 0.002 0.000 1.019 187 N CA 0.854 53.886 53.050 -0.031 0.000 0.880 187 N CB -0.343 38.141 38.487 -0.006 0.000 0.965 187 N HN 0.374 nan 8.380 nan 0.000 0.437 188 L N -0.016 121.240 121.223 0.055 0.000 2.509 188 L HA 0.200 4.537 4.340 -0.005 0.000 0.222 188 L C -0.034 176.961 176.870 0.209 0.000 1.123 188 L CA -0.041 54.850 54.840 0.086 0.000 0.856 188 L CB 0.156 42.220 42.059 0.008 0.000 0.985 188 L HN 0.059 nan 8.230 nan 0.000 0.456 189 V N -0.176 119.827 119.914 0.148 0.000 2.394 189 V HA 0.255 4.372 4.120 -0.005 0.000 0.282 189 V C -0.526 175.622 176.094 0.090 0.000 1.031 189 V CA -0.563 61.884 62.300 0.244 0.000 0.881 189 V CB 1.034 32.944 31.823 0.145 0.000 0.982 189 V HN 0.152 nan 8.190 nan 0.000 0.451 190 H N 2.114 121.301 119.070 0.195 0.000 2.797 190 H HA 0.694 5.247 4.556 -0.005 0.000 0.362 190 H C -0.545 174.883 175.328 0.167 0.000 1.183 190 H CA -0.759 55.376 56.048 0.145 0.000 1.197 190 H CB 1.326 31.154 29.762 0.110 0.000 1.835 190 H HN 0.580 nan 8.280 nan 0.000 0.567 191 Q N 0.048 119.995 119.800 0.246 0.000 2.377 191 Q HA 0.688 5.025 4.340 -0.005 0.000 0.271 191 Q C -0.528 175.550 176.000 0.129 0.000 1.077 191 Q CA -1.030 54.873 55.803 0.167 0.000 0.820 191 Q CB 3.197 32.011 28.738 0.126 0.000 1.347 191 Q HN 0.885 nan 8.270 nan 0.000 0.444 192 G N -0.150 108.694 108.800 0.075 0.000 2.488 192 G HA2 0.420 4.376 3.960 -0.005 0.000 0.301 192 G HA3 0.420 4.376 3.960 -0.005 0.000 0.301 192 G C -1.649 173.260 174.900 0.015 0.000 1.339 192 G CA -0.554 44.579 45.100 0.055 0.000 0.803 192 G HN 0.337 nan 8.290 nan 0.000 0.482 193 V N 0.719 120.653 119.914 0.034 0.000 2.407 193 V HA 0.440 4.557 4.120 -0.005 0.000 0.278 193 V C -0.729 175.424 176.094 0.098 0.000 1.037 193 V CA -0.545 61.782 62.300 0.046 0.000 0.900 193 V CB 1.034 32.889 31.823 0.053 0.000 0.983 193 V HN 0.655 nan 8.190 nan 0.000 0.459 194 Y N 4.940 125.227 120.300 -0.022 0.000 2.328 194 Y HA 0.635 5.183 4.550 -0.004 0.000 0.337 194 Y C -0.254 175.685 175.900 0.065 0.000 1.008 194 Y CA -0.486 57.618 58.100 0.008 0.000 1.129 194 Y CB 1.719 40.163 38.460 -0.028 0.000 1.185 194 Y HN 0.455 nan 8.280 nan 0.000 0.476 195 V N 8.784 128.596 119.914 -0.170 0.000 2.459 195 V HA 0.404 4.521 4.120 -0.005 0.000 0.295 195 V C -0.590 175.360 176.094 -0.240 0.000 1.029 195 V CA -0.929 61.331 62.300 -0.066 0.000 0.874 195 V CB 1.445 33.249 31.823 -0.032 0.000 0.985 195 V HN 0.955 nan 8.190 nan 0.000 0.438 196 M N 6.381 126.006 119.600 0.041 0.000 2.108 196 M HA 0.407 4.884 4.480 -0.005 0.000 0.354 196 M C -0.322 176.015 176.300 0.062 0.000 1.229 196 M CA -0.242 55.115 55.300 0.095 0.000 1.081 196 M CB 0.462 33.230 32.600 0.281 0.000 1.606 196 M HN 0.827 nan 8.290 nan 0.000 0.467 197 N N 3.695 122.400 118.700 0.007 0.000 2.419 197 N HA 0.308 5.044 4.740 -0.005 0.000 0.264 197 N C 0.947 176.492 175.510 0.059 0.000 1.031 197 N CA 0.156 53.214 53.050 0.014 0.000 0.951 197 N CB 1.500 39.965 38.487 -0.036 0.000 1.101 197 N HN 0.791 nan 8.380 nan 0.000 0.488 198 G N 2.530 111.376 108.800 0.076 0.000 2.469 198 G HA2 0.093 4.050 3.960 -0.005 0.000 0.220 198 G HA3 0.093 4.050 3.960 -0.005 0.000 0.220 198 G C 0.828 175.802 174.900 0.123 0.000 1.136 198 G CA 0.740 45.908 45.100 0.113 0.000 0.759 198 G HN 1.163 nan 8.290 nan 0.000 0.562 199 G N -0.105 108.712 108.800 0.028 0.000 2.693 199 G HA2 -0.096 3.861 3.960 -0.005 0.000 0.226 199 G HA3 -0.096 3.861 3.960 -0.005 0.000 0.226 199 G C -1.036 173.846 174.900 -0.029 0.000 1.354 199 G CA 0.186 45.247 45.100 -0.065 0.000 0.873 199 G HN 0.480 nan 8.290 nan 0.000 0.562 200 P HA 0.271 nan 4.420 nan 0.000 0.261 200 P C 0.599 177.704 177.300 -0.324 0.000 1.268 200 P CA 0.115 63.008 63.100 -0.345 0.000 0.833 200 P CB -0.101 31.388 31.700 -0.351 0.000 1.231 201 C N 0.993 120.185 119.300 -0.180 0.000 2.642 201 C HA 0.115 4.572 4.460 -0.005 0.000 0.420 201 C C 1.132 176.023 174.990 -0.164 0.000 1.349 201 C CA -0.245 58.700 59.018 -0.122 0.000 1.821 201 C CB -1.575 26.139 27.740 -0.042 0.000 2.637 201 C HN 0.248 nan 8.230 nan 0.000 0.605 202 Y N 1.149 121.398 120.300 -0.085 0.000 2.546 202 Y HA 0.108 4.655 4.550 -0.005 0.000 0.351 202 Y C 1.040 176.907 175.900 -0.056 0.000 1.266 202 Y CA 0.425 58.481 58.100 -0.073 0.000 1.487 202 Y CB 0.459 38.880 38.460 -0.066 0.000 1.365 202 Y HN 0.597 nan 8.280 nan 0.000 0.642 203 E N 0.339 120.626 120.200 0.145 0.000 2.313 203 E HA 0.175 4.522 4.350 -0.005 0.000 0.276 203 E C -0.109 176.520 176.600 0.047 0.000 1.031 203 E CA -0.486 55.949 56.400 0.058 0.000 0.857 203 E CB 0.518 30.238 29.700 0.033 0.000 1.040 203 E HN 0.506 nan 8.360 nan 0.000 0.408 204 T N 0.042 114.610 114.554 0.024 0.000 2.813 204 T HA 0.130 4.477 4.350 -0.005 0.000 0.297 204 T C -1.741 172.961 174.700 0.003 0.000 1.036 204 T CA -1.523 60.584 62.100 0.012 0.000 1.044 204 T CB 0.744 69.616 68.868 0.006 0.000 0.993 204 T HN 0.136 nan 8.240 nan 0.000 0.535 205 P HA -0.069 nan 4.420 nan 0.000 0.216 205 P C 1.639 178.936 177.300 -0.005 0.000 1.153 205 P CA 1.596 64.692 63.100 -0.008 0.000 0.858 205 P CB -0.302 31.392 31.700 -0.011 0.000 0.789 206 A N -0.297 122.521 122.820 -0.003 0.000 1.930 206 A HA -0.213 4.104 4.320 -0.005 0.000 0.217 206 A C 2.137 179.720 177.584 -0.001 0.000 1.175 206 A CA 1.578 53.614 52.037 -0.002 0.000 0.627 206 A CB -1.133 17.866 19.000 -0.001 0.000 0.815 206 A HN 0.168 nan 8.150 nan 0.000 0.443 207 E N -0.754 119.446 120.200 0.000 0.000 2.051 207 E HA -0.186 4.161 4.350 -0.005 0.000 0.192 207 E C 2.065 178.664 176.600 -0.002 0.000 0.991 207 E CA 1.391 57.791 56.400 0.000 0.000 0.799 207 E CB -0.376 29.325 29.700 0.002 0.000 0.748 207 E HN 0.673 nan 8.360 nan 0.000 0.449 208 C N 0.408 119.706 119.300 -0.003 0.000 2.429 208 C HA -0.119 4.338 4.460 -0.005 0.000 0.277 208 C C 2.856 177.842 174.990 -0.007 0.000 1.262 208 C CA 1.117 60.130 59.018 -0.007 0.000 1.733 208 C CB -0.944 26.791 27.740 -0.008 0.000 2.010 208 C HN 0.514 nan 8.230 nan 0.000 0.483 209 T N 0.786 115.337 114.554 -0.005 0.000 2.746 209 T HA -0.228 4.119 4.350 -0.005 0.000 0.267 209 T C 1.830 176.530 174.700 -0.001 0.000 1.039 209 T CA 1.733 63.831 62.100 -0.003 0.000 1.142 209 T CB -0.358 68.508 68.868 -0.003 0.000 0.866 209 T HN 0.607 nan 8.240 nan 0.000 0.444 210 M N 0.622 120.222 119.600 0.000 0.000 2.080 210 M HA -0.076 4.401 4.480 -0.005 0.000 0.260 210 M C 1.981 178.283 176.300 0.004 0.000 1.068 210 M CA 1.722 57.024 55.300 0.003 0.000 1.109 210 M CB -0.321 32.281 32.600 0.004 0.000 1.342 210 M HN 0.223 nan 8.290 nan 0.000 0.405 211 L N 0.104 121.327 121.223 0.000 0.000 2.046 211 L HA -0.214 4.123 4.340 -0.005 0.000 0.208 211 L C 2.510 179.381 176.870 0.001 0.000 1.077 211 L CA 0.637 55.477 54.840 -0.001 0.000 0.747 211 L CB -0.867 41.184 42.059 -0.013 0.000 0.896 211 L HN 0.385 nan 8.230 nan 0.000 0.432 212 L N 0.300 121.521 121.223 -0.002 0.000 2.046 212 L HA -0.187 4.150 4.340 -0.005 0.000 0.208 212 L C 2.156 179.030 176.870 0.007 0.000 1.077 212 L CA 1.811 56.651 54.840 0.000 0.000 0.747 212 L CB -0.749 41.309 42.059 -0.002 0.000 0.896 212 L HN 0.250 nan 8.230 nan 0.000 0.432 213 N N -0.904 117.801 118.700 0.007 0.000 2.459 213 N HA -0.079 4.658 4.740 -0.005 0.000 0.181 213 N C 1.662 177.181 175.510 0.014 0.000 1.046 213 N CA 1.091 54.147 53.050 0.010 0.000 0.904 213 N CB -0.189 38.302 38.487 0.008 0.000 0.964 213 N HN 0.459 nan 8.380 nan 0.000 0.444 214 M N -0.869 118.740 119.600 0.016 0.000 2.562 214 M HA 0.083 4.560 4.480 -0.005 0.000 0.257 214 M C 0.764 177.080 176.300 0.027 0.000 1.099 214 M CA 0.575 55.888 55.300 0.022 0.000 1.099 214 M CB 0.284 32.899 32.600 0.026 0.000 1.427 214 M HN 0.207 nan 8.290 nan 0.000 0.489 215 G N 0.255 109.069 108.800 0.023 0.000 2.145 215 G HA2 -0.174 3.783 3.960 -0.005 0.000 0.176 215 G HA3 -0.174 3.783 3.960 -0.005 0.000 0.176 215 G C -0.292 174.626 174.900 0.029 0.000 1.013 215 G CA -0.660 44.456 45.100 0.027 0.000 0.689 215 G HN 0.442 nan 8.290 nan 0.000 0.506 216 C N 0.788 120.101 119.300 0.021 0.000 2.350 216 C HA 0.606 5.063 4.460 -0.005 0.000 0.348 216 C C 1.284 176.278 174.990 0.006 0.000 1.260 216 C CA -0.445 58.582 59.018 0.015 0.000 1.966 216 C CB 1.220 28.959 27.740 -0.001 0.000 2.380 216 C HN 0.480 nan 8.230 nan 0.000 0.535 217 D N 0.564 120.971 120.400 0.011 0.000 2.323 217 D HA 0.061 4.698 4.640 -0.005 0.000 0.218 217 D C 0.552 176.846 176.300 -0.011 0.000 0.973 217 D CA 1.189 55.194 54.000 0.007 0.000 0.890 217 D CB 0.508 41.325 40.800 0.028 0.000 1.011 217 D HN 0.544 nan 8.370 nan 0.000 0.499 218 V N -1.431 118.471 119.914 -0.019 0.000 3.040 218 V HA 0.695 4.812 4.120 -0.005 0.000 0.312 218 V C -0.635 175.340 176.094 -0.199 0.000 1.115 218 V CA -1.016 61.251 62.300 -0.056 0.000 0.998 218 V CB 2.644 34.482 31.823 0.025 0.000 1.042 218 V HN -0.173 nan 8.190 nan 0.000 0.433 219 V N 2.205 121.981 119.914 -0.230 0.000 2.588 219 V HA 1.020 5.137 4.120 -0.005 0.000 0.304 219 V C 0.248 176.121 176.094 -0.368 0.000 1.042 219 V CA 0.830 62.916 62.300 -0.356 0.000 0.877 219 V CB 1.271 32.991 31.823 -0.172 0.000 0.996 219 V HN 1.659 nan 8.190 nan 0.000 0.425 220 G N 4.541 112.984 108.800 -0.594 0.000 2.921 220 G HA2 0.543 4.500 3.960 -0.005 0.000 0.291 220 G HA3 0.543 4.500 3.960 -0.005 0.000 0.291 220 G C -0.592 174.301 174.900 -0.012 0.000 1.370 220 G CA -0.668 44.328 45.100 -0.173 0.000 0.847 220 G HN 0.666 nan 8.290 nan 0.000 0.532 221 M N 1.091 120.780 119.600 0.149 0.000 2.589 221 M HA 0.315 4.792 4.480 -0.005 0.000 0.344 221 M C 0.448 176.946 176.300 0.330 0.000 1.168 221 M CA -0.252 55.167 55.300 0.198 0.000 0.956 221 M CB 0.756 33.420 32.600 0.108 0.000 1.370 221 M HN 0.572 nan 8.290 nan 0.000 0.518 222 S N -2.481 113.439 115.700 0.366 0.000 2.843 222 S HA 0.668 5.135 4.470 -0.005 0.000 0.301 222 S C 0.482 175.165 174.600 0.139 0.000 1.206 222 S CA 0.278 58.655 58.200 0.294 0.000 0.875 222 S CB 1.904 65.328 63.200 0.373 0.000 1.248 222 S HN 0.217 nan 8.310 nan 0.000 0.555 223 T N 0.854 115.414 114.554 0.010 0.000 12.493 223 T HA -0.223 4.124 4.350 -0.005 0.000 0.412 223 T C 1.270 175.848 174.700 -0.204 0.000 1.492 223 T CA 1.595 63.613 62.100 -0.136 0.000 2.445 223 T CB -2.202 66.482 68.868 -0.306 0.000 2.784 223 T HN 0.712 nan 8.240 nan 0.000 0.755 224 I N 2.147 122.556 120.570 -0.267 0.000 2.208 224 I HA -0.127 4.040 4.170 -0.005 0.000 0.245 224 I C -0.694 175.089 176.117 -0.557 0.000 1.097 224 I CA 1.941 62.928 61.300 -0.523 0.000 1.363 224 I CB -1.230 36.279 38.000 -0.817 0.000 1.051 224 I HN 0.353 nan 8.210 nan 0.000 0.413 225 P HA -0.170 nan 4.420 nan 0.000 0.215 225 P C 1.300 178.496 177.300 -0.173 0.000 1.153 225 P CA 1.475 64.437 63.100 -0.230 0.000 0.853 225 P CB -0.002 31.669 31.700 -0.048 0.000 0.788 226 E N -0.735 119.376 120.200 -0.149 0.000 2.110 226 E HA -0.114 4.233 4.350 -0.005 0.000 0.193 226 E C 1.975 178.501 176.600 -0.124 0.000 0.988 226 E CA 0.949 57.277 56.400 -0.121 0.000 0.804 226 E CB -0.688 28.953 29.700 -0.099 0.000 0.745 226 E HN 0.020 nan 8.360 nan 0.000 0.458 227 V N 0.760 120.583 119.914 -0.151 0.000 2.295 227 V HA -0.244 3.873 4.120 -0.005 0.000 0.246 227 V C 2.295 178.313 176.094 -0.126 0.000 1.049 227 V CA 1.352 63.561 62.300 -0.151 0.000 1.024 227 V CB -0.372 31.360 31.823 -0.152 0.000 0.648 227 V HN 0.149 nan 8.190 nan 0.000 0.447 228 V N -0.095 119.738 119.914 -0.134 0.000 2.287 228 V HA -0.251 3.866 4.120 -0.005 0.000 0.248 228 V C 2.310 178.391 176.094 -0.022 0.000 1.053 228 V CA 1.871 64.138 62.300 -0.056 0.000 1.027 228 V CB -0.510 31.275 31.823 -0.063 0.000 0.646 228 V HN 0.391 nan 8.190 nan 0.000 0.447 229 I N 0.399 120.930 120.570 -0.065 0.000 2.315 229 I HA -0.183 3.984 4.170 -0.005 0.000 0.248 229 I C 2.676 178.789 176.117 -0.006 0.000 1.117 229 I CA 1.843 63.108 61.300 -0.057 0.000 1.404 229 I CB -1.664 36.262 38.000 -0.123 0.000 1.071 229 I HN 0.310 nan 8.210 nan 0.000 0.419 230 A N 0.925 123.723 122.820 -0.037 0.000 1.877 230 A HA -0.187 4.130 4.320 -0.005 0.000 0.216 230 A C 2.379 179.960 177.584 -0.005 0.000 1.186 230 A CA 1.255 53.275 52.037 -0.028 0.000 0.620 230 A CB -0.402 18.564 19.000 -0.056 0.000 0.822 230 A HN 0.213 nan 8.150 nan 0.000 0.443 231 R N -0.704 119.786 120.500 -0.017 0.000 2.096 231 R HA -0.123 4.213 4.340 -0.005 0.000 0.235 231 R C 2.127 178.453 176.300 0.044 0.000 1.127 231 R CA 1.497 57.592 56.100 -0.009 0.000 0.968 231 R CB -1.320 28.959 30.300 -0.035 0.000 0.861 231 R HN 0.849 nan 8.270 nan 0.000 0.440 232 H N 0.568 119.630 119.070 -0.012 0.000 2.390 232 H HA -0.132 4.422 4.556 -0.003 0.000 0.298 232 H C 1.022 176.375 175.328 0.042 0.000 1.106 232 H CA 1.920 57.977 56.048 0.014 0.000 1.297 232 H CB 0.214 29.978 29.762 0.004 0.000 1.375 232 H HN 0.332 nan 8.280 nan 0.000 0.509 233 C N -0.608 118.727 119.300 0.058 0.000 2.668 233 C HA 0.615 5.072 4.460 -0.005 0.000 0.301 233 C C 1.541 176.552 174.990 0.035 0.000 1.351 233 C CA 0.149 59.205 59.018 0.063 0.000 1.757 233 C CB -0.688 27.182 27.740 0.217 0.000 2.179 233 C HN 0.722 nan 8.230 nan 0.000 0.586 234 G N 1.435 110.234 108.800 -0.001 0.000 2.143 234 G HA2 -0.229 3.728 3.960 -0.005 0.000 0.248 234 G HA3 -0.229 3.728 3.960 -0.005 0.000 0.248 234 G C -0.195 174.704 174.900 -0.002 0.000 0.991 234 G CA 0.341 45.437 45.100 -0.006 0.000 0.689 234 G HN 0.734 nan 8.290 nan 0.000 0.522 235 I N 0.918 121.487 120.570 -0.001 0.000 2.365 235 I HA 0.217 4.384 4.170 -0.005 0.000 0.291 235 I C 0.972 177.072 176.117 -0.027 0.000 1.004 235 I CA -0.544 60.752 61.300 -0.007 0.000 1.311 235 I CB 1.098 39.096 38.000 -0.003 0.000 1.401 235 I HN 0.161 nan 8.210 nan 0.000 0.491 236 Q N 4.387 124.171 119.800 -0.026 0.000 2.352 236 Q HA 0.357 4.694 4.340 -0.005 0.000 0.260 236 Q C -0.942 175.038 176.000 -0.033 0.000 0.976 236 Q CA -0.220 55.563 55.803 -0.033 0.000 0.881 236 Q CB 1.772 30.495 28.738 -0.024 0.000 1.235 236 Q HN 0.406 nan 8.270 nan 0.000 0.419 237 V N 3.381 123.268 119.914 -0.045 0.000 2.540 237 V HA 0.479 4.595 4.120 -0.005 0.000 0.302 237 V C -1.045 175.097 176.094 0.080 0.000 1.035 237 V CA -0.728 61.551 62.300 -0.036 0.000 0.873 237 V CB 1.313 33.035 31.823 -0.168 0.000 0.992 237 V HN 0.640 nan 8.190 nan 0.000 0.428 238 F N 3.971 123.877 119.950 -0.073 0.000 2.529 238 F HA 0.864 5.389 4.527 -0.004 0.000 0.320 238 F C -0.120 175.650 175.800 -0.050 0.000 1.118 238 F CA -0.336 57.620 58.000 -0.074 0.000 0.915 238 F CB 1.554 40.415 39.000 -0.231 0.000 1.161 238 F HN 0.621 nan 8.300 nan 0.000 0.445 239 A N 4.975 127.357 122.820 -0.731 0.000 2.486 239 A HA 0.835 5.152 4.320 -0.005 0.000 0.300 239 A C -2.072 175.106 177.584 -0.676 0.000 1.048 239 A CA -0.682 51.041 52.037 -0.525 0.000 0.696 239 A CB 1.777 20.695 19.000 -0.137 0.000 1.278 239 A HN 0.685 nan 8.150 nan 0.000 0.405 240 V N 1.012 120.701 119.914 -0.375 0.000 2.808 240 V HA 0.566 4.683 4.120 -0.005 0.000 0.308 240 V C -0.065 176.057 176.094 0.047 0.000 1.099 240 V CA -0.583 61.629 62.300 -0.147 0.000 0.920 240 V CB 2.261 34.055 31.823 -0.048 0.000 1.014 240 V HN 0.891 nan 8.190 nan 0.000 0.425 241 S N 4.340 120.125 115.700 0.142 0.000 2.462 241 S HA 0.574 5.040 4.470 -0.005 0.000 0.294 241 S C -0.488 174.294 174.600 0.303 0.000 1.144 241 S CA -0.442 57.883 58.200 0.208 0.000 1.088 241 S CB 1.249 64.594 63.200 0.241 0.000 1.009 241 S HN 0.622 nan 8.310 nan 0.000 0.484 242 L N 4.701 126.096 121.223 0.285 0.000 2.281 242 L HA 0.396 4.733 4.340 -0.005 0.000 0.285 242 L C -0.745 176.214 176.870 0.149 0.000 1.074 242 L CA -0.502 54.506 54.840 0.280 0.000 0.817 242 L CB 0.894 43.107 42.059 0.256 0.000 1.168 242 L HN 0.381 nan 8.230 nan 0.000 0.434 243 V N 5.113 125.076 119.914 0.082 0.000 2.397 243 V HA 0.029 4.146 4.120 -0.005 0.000 0.262 243 V C 1.391 177.493 176.094 0.012 0.000 1.047 243 V CA 0.428 62.748 62.300 0.032 0.000 1.003 243 V CB 0.625 32.435 31.823 -0.021 0.000 1.037 243 V HN 0.961 nan 8.190 nan 0.000 0.480 244 T N 0.282 114.856 114.554 0.033 0.000 3.023 244 T HA 0.163 4.509 4.350 -0.005 0.000 0.253 244 T C 0.484 175.185 174.700 0.002 0.000 1.038 244 T CA -0.212 61.902 62.100 0.023 0.000 0.962 244 T CB 0.004 68.903 68.868 0.052 0.000 1.018 244 T HN 0.667 nan 8.240 nan 0.000 0.521 245 N N 0.743 119.442 118.700 -0.002 0.000 2.331 245 N HA 0.351 5.088 4.740 -0.005 0.000 0.280 245 N C -1.699 173.787 175.510 -0.040 0.000 1.155 245 N CA -0.885 52.140 53.050 -0.042 0.000 0.822 245 N CB 1.659 40.098 38.487 -0.080 0.000 1.619 245 N HN -0.051 nan 8.380 nan 0.000 0.476 246 I N 1.444 121.980 120.570 -0.057 0.000 2.330 246 I HA 0.181 4.348 4.170 -0.005 0.000 0.289 246 I C 0.456 176.541 176.117 -0.054 0.000 1.001 246 I CA -0.444 60.826 61.300 -0.050 0.000 1.193 246 I CB 0.911 38.881 38.000 -0.049 0.000 1.345 246 I HN 0.461 nan 8.210 nan 0.000 0.461 247 S N 5.202 120.877 115.700 -0.041 0.000 2.537 247 S HA 0.199 4.666 4.470 -0.005 0.000 0.286 247 S C 0.300 174.877 174.600 -0.038 0.000 1.299 247 S CA -0.477 57.701 58.200 -0.037 0.000 1.067 247 S CB 0.796 63.983 63.200 -0.023 0.000 0.864 247 S HN 0.340 nan 8.310 nan 0.000 0.494 248 V N 5.352 125.241 119.914 -0.042 0.000 2.498 248 V HA 0.173 4.290 4.120 -0.005 0.000 0.279 248 V C 0.973 177.052 176.094 -0.025 0.000 1.048 248 V CA -0.149 62.130 62.300 -0.036 0.000 0.967 248 V CB 0.948 32.746 31.823 -0.042 0.000 0.988 248 V HN 0.849 nan 8.190 nan 0.000 0.473 249 L N 2.445 123.656 121.223 -0.020 0.000 2.554 249 L HA 0.354 4.691 4.340 -0.005 0.000 0.225 249 L C 0.175 177.037 176.870 -0.012 0.000 1.104 249 L CA 0.558 55.389 54.840 -0.015 0.000 0.866 249 L CB 0.232 42.283 42.059 -0.013 0.000 1.047 249 L HN 0.629 nan 8.230 nan 0.000 0.468 250 D N -1.107 119.284 120.400 -0.014 0.000 2.738 250 D HA 0.175 4.812 4.640 -0.005 0.000 0.237 250 D C 0.647 176.939 176.300 -0.014 0.000 1.123 250 D CA -0.323 53.670 54.000 -0.012 0.000 0.856 250 D CB 3.481 44.274 40.800 -0.011 0.000 1.552 250 D HN -0.357 nan 8.370 nan 0.000 0.480 251 V N 1.790 121.697 119.914 -0.012 0.000 2.515 251 V HA -0.195 3.922 4.120 -0.005 0.000 0.250 251 V C 2.079 178.165 176.094 -0.013 0.000 1.058 251 V CA 1.673 63.965 62.300 -0.012 0.000 1.064 251 V CB -0.368 31.449 31.823 -0.010 0.000 0.675 251 V HN 0.535 nan 8.190 nan 0.000 0.461 252 E N 0.056 120.249 120.200 -0.012 0.000 2.153 252 E HA -0.088 4.259 4.350 -0.005 0.000 0.194 252 E C 0.967 177.558 176.600 -0.014 0.000 0.988 252 E CA 0.754 57.147 56.400 -0.012 0.000 0.811 252 E CB -0.044 29.649 29.700 -0.010 0.000 0.746 252 E HN 0.499 nan 8.360 nan 0.000 0.466 253 S N 1.346 117.036 115.700 -0.016 0.000 2.565 253 S HA 0.086 4.553 4.470 -0.005 0.000 0.274 253 S C 0.033 174.619 174.600 -0.024 0.000 1.309 253 S CA -0.637 57.551 58.200 -0.020 0.000 1.043 253 S CB 1.005 64.192 63.200 -0.021 0.000 0.939 253 S HN 0.079 nan 8.310 nan 0.000 0.504 267 A N 0.460 123.281 122.820 0.003 0.000 1.872 267 A HA 0.076 4.393 4.320 -0.005 0.000 0.214 267 A C 2.134 179.720 177.584 0.003 0.000 1.187 267 A CA 2.331 54.370 52.037 0.003 0.000 0.614 267 A CB -0.516 18.483 19.000 -0.001 0.000 0.826 267 A HN 0.353 nan 8.150 nan 0.000 0.442 268 Q N -0.356 119.442 119.800 -0.003 0.000 2.124 268 Q HA -0.188 4.149 4.340 -0.005 0.000 0.202 268 Q C 2.036 178.039 176.000 0.006 0.000 0.977 268 Q CA 1.251 57.050 55.803 -0.007 0.000 0.850 268 Q CB -0.268 28.459 28.738 -0.019 0.000 0.901 268 Q HN 0.461 nan 8.270 nan 0.000 0.429 269 R N 0.013 120.522 120.500 0.016 0.000 2.115 269 R HA -0.017 4.320 4.340 -0.005 0.000 0.230 269 R C 2.138 178.536 176.300 0.164 0.000 1.111 269 R CA 1.089 57.237 56.100 0.080 0.000 0.976 269 R CB -0.866 29.445 30.300 0.018 0.000 0.870 269 R HN 0.354 nan 8.270 nan 0.000 0.445 270 A N 0.807 123.675 122.820 0.080 0.000 1.898 270 A HA -0.178 4.139 4.320 -0.005 0.000 0.216 270 A C 2.116 179.702 177.584 0.004 0.000 1.181 270 A CA 1.507 53.567 52.037 0.039 0.000 0.620 270 A CB -0.344 18.663 19.000 0.010 0.000 0.819 270 A HN 0.397 nan 8.150 nan 0.000 0.442 271 E N -0.707 119.497 120.200 0.006 0.000 2.106 271 E HA -0.167 4.180 4.350 -0.005 0.000 0.192 271 E C 1.863 178.456 176.600 -0.012 0.000 0.984 271 E CA 1.129 57.524 56.400 -0.007 0.000 0.806 271 E CB -0.158 29.538 29.700 -0.006 0.000 0.750 271 E HN 0.436 nan 8.360 nan 0.000 0.458 272 L N 0.687 121.905 121.223 -0.009 0.000 2.093 272 L HA -0.097 4.240 4.340 -0.005 0.000 0.208 272 L C 2.297 179.132 176.870 -0.058 0.000 1.085 272 L CA 1.714 56.504 54.840 -0.083 0.000 0.755 272 L CB -0.380 41.614 42.059 -0.108 0.000 0.904 272 L HN 0.273 nan 8.230 nan 0.000 0.435 273 M N -1.301 118.309 119.600 0.016 0.000 2.175 273 M HA -0.234 4.243 4.480 -0.005 0.000 0.264 273 M C 2.293 178.540 176.300 -0.087 0.000 1.063 273 M CA 1.752 57.010 55.300 -0.070 0.000 1.119 273 M CB -0.183 32.309 32.600 -0.182 0.000 1.377 273 M HN 0.513 nan 8.290 nan 0.000 0.415 274 Q N -0.667 119.075 119.800 -0.097 0.000 2.030 274 Q HA -0.229 4.108 4.340 -0.005 0.000 0.204 274 Q C 1.999 178.049 176.000 0.083 0.000 0.986 274 Q CA 2.342 58.111 55.803 -0.056 0.000 0.843 274 Q CB -0.292 28.422 28.738 -0.040 0.000 0.904 274 Q HN 0.544 nan 8.270 nan 0.000 0.420 275 S N -0.369 115.387 115.700 0.093 0.000 2.370 275 S HA -0.177 4.290 4.470 -0.005 0.000 0.226 275 S C 1.434 176.216 174.600 0.303 0.000 1.033 275 S CA 1.375 59.664 58.200 0.149 0.000 1.011 275 S CB -0.588 62.668 63.200 0.092 0.000 0.852 275 S HN 0.665 nan 8.310 nan 0.000 0.457 276 W N 1.395 122.774 121.300 0.131 0.000 2.354 276 W HA -0.050 4.609 4.660 -0.003 0.000 0.315 276 W C 1.690 178.380 176.519 0.285 0.000 1.206 276 W CA 0.985 58.503 57.345 0.289 0.000 1.290 276 W CB -1.282 28.348 29.460 0.284 0.000 1.152 276 W HN 0.356 nan 8.180 nan 0.000 0.489 277 F N 1.113 121.094 119.950 0.052 0.000 2.126 277 F HA -0.194 4.331 4.527 -0.003 0.000 0.299 277 F C 2.380 178.149 175.800 -0.052 0.000 1.096 277 F CA 2.070 60.004 58.000 -0.111 0.000 1.255 277 F CB -1.229 37.729 39.000 -0.071 0.000 0.997 277 F HN 0.007 nan 8.300 nan 0.000 0.479 278 E N -0.135 120.194 120.200 0.214 0.000 2.077 278 E HA -0.215 4.132 4.350 -0.005 0.000 0.193 278 E C 2.080 178.734 176.600 0.091 0.000 0.989 278 E CA 1.325 57.798 56.400 0.122 0.000 0.800 278 E CB -0.175 29.593 29.700 0.113 0.000 0.746 278 E HN 0.384 nan 8.360 nan 0.000 0.452 279 K N 0.297 120.783 120.400 0.143 0.000 2.167 279 K HA -0.021 4.296 4.320 -0.005 0.000 0.203 279 K C 2.059 178.692 176.600 0.055 0.000 1.052 279 K CA 0.578 56.940 56.287 0.126 0.000 0.956 279 K CB 0.067 32.694 32.500 0.212 0.000 0.735 279 K HN 0.091 nan 8.250 nan 0.000 0.451 280 I N 0.992 121.555 120.570 -0.012 0.000 2.179 280 I HA -0.290 3.877 4.170 -0.005 0.000 0.242 280 I C 2.137 178.158 176.117 -0.160 0.000 1.088 280 I CA 1.347 62.541 61.300 -0.177 0.000 1.357 280 I CB -0.206 37.501 38.000 -0.488 0.000 1.051 280 I HN 0.097 nan 8.210 nan 0.000 0.409 281 I N 0.297 120.790 120.570 -0.129 0.000 2.286 281 I HA -0.282 3.885 4.170 -0.005 0.000 0.248 281 I C 2.661 178.746 176.117 -0.054 0.000 1.115 281 I CA 1.203 62.445 61.300 -0.097 0.000 1.392 281 I CB -0.426 37.541 38.000 -0.055 0.000 1.065 281 I HN 0.301 nan 8.210 nan 0.000 0.418 282 E N 1.547 121.732 120.200 -0.025 0.000 2.160 282 E HA -0.234 4.113 4.350 -0.005 0.000 0.195 282 E C 1.676 178.264 176.600 -0.020 0.000 0.991 282 E CA 1.324 57.719 56.400 -0.009 0.000 0.810 282 E CB 0.111 29.819 29.700 0.013 0.000 0.742 282 E HN 0.477 nan 8.360 nan 0.000 0.466 283 K N 0.014 120.393 120.400 -0.035 0.000 2.374 283 K HA 0.177 4.494 4.320 -0.005 0.000 0.196 283 K C 0.559 177.124 176.600 -0.058 0.000 1.023 283 K CA -0.238 56.026 56.287 -0.039 0.000 1.103 283 K CB 0.427 32.905 32.500 -0.037 0.000 0.848 283 K HN 0.097 nan 8.250 nan 0.000 0.528 284 L N 2.991 124.169 121.223 -0.075 0.000 2.485 284 L HA 0.049 4.386 4.340 -0.005 0.000 0.275 284 L C -2.017 174.821 176.870 -0.054 0.000 1.207 284 L CA -1.687 53.103 54.840 -0.082 0.000 0.855 284 L CB -0.175 41.827 42.059 -0.095 0.000 1.114 284 L HN -0.131 nan 8.230 nan 0.000 0.485 285 P HA 0.046 nan 4.420 nan 0.000 0.267 285 P C -1.001 176.281 177.300 -0.029 0.000 1.200 285 P CA 0.042 63.121 63.100 -0.034 0.000 0.772 285 P CB 0.436 32.117 31.700 -0.032 0.000 0.855 286 K N 2.345 122.733 120.400 -0.021 0.000 2.578 286 K HA 0.253 4.570 4.320 -0.005 0.000 0.250 286 K C -0.814 175.779 176.600 -0.012 0.000 0.955 286 K CA -0.620 55.657 56.287 -0.016 0.000 0.825 286 K CB 1.380 33.872 32.500 -0.014 0.000 1.151 286 K HN 0.365 nan 8.250 nan 0.000 0.432 287 D N 0.000 120.394 120.400 -0.011 0.000 6.856 287 D HA 0.000 4.637 4.640 -0.005 0.000 0.175 287 D CA 0.000 53.995 54.000 -0.008 0.000 0.868 287 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 287 D HN 0.000 nan 8.370 nan 0.000 0.683