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 3kum_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKIKQVHVRA SKIKLKETFT IALGTIESAD SAIVEIETEE GLVGYGEGGP DATA SEQUENCE GIFITGETLA GTLETIELFG QAIIGLNPFN IEKIHEVMDK ISAFAPAAKA DATA SEQUENCE AIDIACYDLM GQKAQLPLYQ LLGGYDNQVI TDITLGIDEP NVMAQKAVEK DATA SEQUENCE VKLGFDTLKI KVGTGIEADI ARVKAIREAV GFDIKLRLDA NQAWTPKDAV DATA SEQUENCE KAIQALADYQ IELVEQPVKR RDLEGLKYVT SQVNTTIMAD ESCFDAQDAL DATA SEQUENCE ELVKKGTVDV INIKLMKCGG IHEALKINQI CETAGIECMI GCMAEETTIG DATA SEQUENCE ITAAAHLAAA QKNITRADLD ATFGLETAPV TGGVSLEAKP LLELGEAAGL DATA SEQUENCE GISH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.317 176.300 0.029 0.000 1.140 1 M CA 0.000 55.331 55.300 0.051 0.000 0.988 1 M CB 0.000 32.669 32.600 0.116 0.000 1.302 2 K N 4.228 124.630 120.400 0.003 0.000 2.435 2 K HA 0.671 4.990 4.320 -0.001 0.000 0.251 2 K C -1.250 175.330 176.600 -0.032 0.000 0.954 2 K CA -0.857 55.422 56.287 -0.015 0.000 0.820 2 K CB 2.751 35.242 32.500 -0.014 0.000 1.292 2 K HN 0.641 nan 8.250 nan 0.000 0.436 3 I N 2.642 123.185 120.570 -0.046 0.000 2.352 3 I HA 0.058 4.227 4.170 -0.001 0.000 0.290 3 I C 1.342 177.426 176.117 -0.056 0.000 1.036 3 I CA 0.121 61.384 61.300 -0.062 0.000 1.336 3 I CB 1.005 38.960 38.000 -0.075 0.000 1.407 3 I HN 0.657 nan 8.210 nan 0.000 0.497 4 K N 4.453 124.818 120.400 -0.059 0.000 2.121 4 K HA 0.046 4.365 4.320 -0.001 0.000 0.203 4 K C 0.433 176.985 176.600 -0.081 0.000 1.041 4 K CA 0.786 57.042 56.287 -0.052 0.000 0.969 4 K CB 0.443 32.924 32.500 -0.032 0.000 0.799 4 K HN 0.599 nan 8.250 nan 0.000 0.456 5 Q N -0.152 119.568 119.800 -0.134 0.000 2.391 5 Q HA 0.317 4.656 4.340 -0.001 0.000 0.279 5 Q C -2.076 173.703 176.000 -0.369 0.000 1.028 5 Q CA -0.708 54.947 55.803 -0.247 0.000 0.836 5 Q CB 2.523 31.081 28.738 -0.300 0.000 1.414 5 Q HN -0.028 nan 8.270 nan 0.000 0.397 6 V N 4.280 123.982 119.914 -0.353 0.000 2.357 6 V HA 0.466 4.586 4.120 -0.001 0.000 0.284 6 V C -0.734 175.178 176.094 -0.302 0.000 1.018 6 V CA -0.678 61.461 62.300 -0.267 0.000 0.841 6 V CB 1.095 32.850 31.823 -0.114 0.000 0.991 6 V HN 0.751 nan 8.190 nan 0.000 0.437 7 H N 3.241 122.316 119.070 0.008 0.000 2.458 7 H HA 0.723 5.278 4.556 -0.001 0.000 0.330 7 H C -0.566 174.774 175.328 0.020 0.000 1.111 7 H CA -0.455 55.603 56.048 0.018 0.000 1.245 7 H CB 2.400 32.182 29.762 0.033 0.000 1.456 7 H HN 0.462 nan 8.280 nan 0.000 0.488 8 V N 4.862 124.856 119.914 0.133 0.000 2.733 8 V HA 0.541 4.661 4.120 -0.001 0.000 0.306 8 V C -0.955 175.170 176.094 0.051 0.000 1.084 8 V CA -0.696 61.648 62.300 0.073 0.000 0.905 8 V CB 2.228 34.072 31.823 0.035 0.000 1.010 8 V HN 0.997 nan 8.190 nan 0.000 0.424 9 R N 5.201 125.720 120.500 0.033 0.000 2.855 9 R HA 0.950 5.289 4.340 -0.001 0.000 0.266 9 R C -0.925 175.374 176.300 -0.002 0.000 1.034 9 R CA -0.533 55.575 56.100 0.014 0.000 0.944 9 R CB 2.124 32.430 30.300 0.010 0.000 1.219 9 R HN 0.939 nan 8.270 nan 0.000 0.474 10 A N 0.733 123.548 122.820 -0.008 0.000 2.301 10 A HA 0.519 4.839 4.320 -0.001 0.000 0.312 10 A C -0.630 176.942 177.584 -0.020 0.000 1.182 10 A CA -0.552 51.476 52.037 -0.016 0.000 0.826 10 A CB 1.335 20.326 19.000 -0.016 0.000 1.134 10 A HN 0.628 nan 8.150 nan 0.000 0.501 11 S N 1.625 117.310 115.700 -0.025 0.000 2.561 11 S HA 0.584 5.054 4.470 -0.001 0.000 0.303 11 S C -0.927 173.657 174.600 -0.027 0.000 1.110 11 S CA -0.662 57.521 58.200 -0.029 0.000 1.034 11 S CB 0.439 63.616 63.200 -0.038 0.000 1.010 11 S HN 0.583 nan 8.310 nan 0.000 0.482 12 K N 4.524 124.910 120.400 -0.023 0.000 2.450 12 K HA 0.557 4.876 4.320 -0.001 0.000 0.257 12 K C -1.209 175.381 176.600 -0.017 0.000 0.953 12 K CA -0.350 55.926 56.287 -0.019 0.000 0.844 12 K CB 1.594 34.086 32.500 -0.013 0.000 1.103 12 K HN 0.578 nan 8.250 nan 0.000 0.429 13 I N 3.101 123.661 120.570 -0.017 0.000 2.439 13 I HA 0.222 4.391 4.170 -0.001 0.000 0.283 13 I C -0.097 176.015 176.117 -0.008 0.000 1.023 13 I CA -0.883 60.408 61.300 -0.014 0.000 1.100 13 I CB 1.676 39.664 38.000 -0.020 0.000 1.238 13 I HN 0.463 nan 8.210 nan 0.000 0.445 14 K N 6.549 126.948 120.400 -0.002 0.000 2.336 14 K HA 0.386 4.705 4.320 -0.001 0.000 0.262 14 K C -0.882 175.722 176.600 0.006 0.000 0.992 14 K CA -0.165 56.125 56.287 0.006 0.000 0.927 14 K CB 0.764 33.269 32.500 0.008 0.000 0.956 14 K HN 0.535 nan 8.250 nan 0.000 0.495 15 L N 3.769 125.000 121.223 0.014 0.000 2.344 15 L HA 0.228 4.568 4.340 -0.001 0.000 0.272 15 L C 1.402 178.284 176.870 0.020 0.000 1.035 15 L CA -1.162 53.686 54.840 0.014 0.000 0.807 15 L CB 1.297 43.369 42.059 0.022 0.000 1.237 15 L HN 0.681 nan 8.230 nan 0.000 0.442 16 K N 1.377 121.788 120.400 0.018 0.000 2.107 16 K HA -0.189 4.130 4.320 -0.001 0.000 0.211 16 K C -0.009 176.607 176.600 0.028 0.000 1.049 16 K CA 1.653 57.953 56.287 0.021 0.000 0.927 16 K CB -0.403 32.110 32.500 0.021 0.000 0.714 16 K HN 0.791 nan 8.250 nan 0.000 0.452 17 E N -1.837 118.387 120.200 0.040 0.000 2.388 17 E HA 0.146 4.496 4.350 -0.001 0.000 0.282 17 E C -1.082 175.567 176.600 0.082 0.000 1.026 17 E CA -0.689 55.742 56.400 0.051 0.000 0.820 17 E CB 0.335 30.062 29.700 0.045 0.000 1.226 17 E HN 0.055 nan 8.360 nan 0.000 0.432 18 T N -0.235 114.367 114.554 0.081 0.000 2.897 18 T HA 0.092 4.441 4.350 -0.001 0.000 0.304 18 T C -0.178 174.630 174.700 0.180 0.000 1.051 18 T CA -0.207 61.959 62.100 0.110 0.000 1.132 18 T CB 0.019 68.928 68.868 0.069 0.000 1.066 18 T HN 0.419 nan 8.240 nan 0.000 0.518 19 F N 2.337 122.299 119.950 0.020 0.000 2.444 19 F HA 0.548 5.074 4.527 -0.000 0.000 0.342 19 F C -0.161 175.652 175.800 0.021 0.000 1.121 19 F CA -0.887 57.124 58.000 0.018 0.000 0.997 19 F CB 1.768 40.782 39.000 0.023 0.000 1.130 19 F HN 0.762 nan 8.300 nan 0.000 0.454 20 T N 7.921 122.159 114.554 -0.526 0.000 2.812 20 T HA 0.669 5.019 4.350 -0.001 0.000 0.282 20 T C -0.353 173.975 174.700 -0.621 0.000 0.990 20 T CA -0.422 61.405 62.100 -0.455 0.000 0.960 20 T CB 1.069 69.796 68.868 -0.234 0.000 0.948 20 T HN 0.591 nan 8.240 nan 0.000 0.438 21 I N -0.503 119.784 120.570 -0.471 0.000 3.239 21 I HA 0.826 4.995 4.170 -0.001 0.000 0.314 21 I C 1.329 177.271 176.117 -0.291 0.000 1.126 21 I CA -1.496 59.579 61.300 -0.375 0.000 0.973 21 I CB 1.212 39.032 38.000 -0.299 0.000 1.252 21 I HN 0.563 nan 8.210 nan 0.000 0.463 22 A N 1.934 124.613 122.820 -0.236 0.000 1.986 22 A HA -0.087 4.233 4.320 -0.001 0.000 0.220 22 A C 1.907 179.341 177.584 -0.249 0.000 1.171 22 A CA 1.840 53.754 52.037 -0.205 0.000 0.640 22 A CB -1.030 17.861 19.000 -0.183 0.000 0.811 22 A HN 0.748 nan 8.150 nan 0.000 0.451 23 L N -2.104 118.914 121.223 -0.342 0.000 2.492 23 L HA 0.316 4.656 4.340 -0.001 0.000 0.223 23 L C 1.333 177.712 176.870 -0.819 0.000 1.132 23 L CA 0.432 54.965 54.840 -0.512 0.000 0.850 23 L CB -0.323 41.427 42.059 -0.515 0.000 0.966 23 L HN 0.641 nan 8.230 nan 0.000 0.454 24 G N -0.727 107.660 108.800 -0.688 0.000 2.334 24 G HA2 0.190 4.149 3.960 -0.001 0.000 0.249 24 G HA3 0.190 4.149 3.960 -0.001 0.000 0.249 24 G C -0.933 173.770 174.900 -0.327 0.000 1.327 24 G CA -0.151 44.625 45.100 -0.541 0.000 0.979 24 G HN 0.023 nan 8.290 nan 0.000 0.471 25 T N -2.077 112.415 114.554 -0.104 0.000 2.883 25 T HA 0.792 5.142 4.350 -0.001 0.000 0.296 25 T C -0.863 173.961 174.700 0.206 0.000 1.117 25 T CA -0.357 61.763 62.100 0.033 0.000 1.006 25 T CB 2.226 71.092 68.868 -0.003 0.000 1.191 25 T HN 1.680 nan 8.240 nan 0.000 0.508 26 I N 0.338 121.032 120.570 0.207 0.000 2.656 26 I HA 0.431 4.600 4.170 -0.001 0.000 0.292 26 I C -0.088 176.115 176.117 0.144 0.000 1.144 26 I CA -0.735 60.681 61.300 0.194 0.000 1.038 26 I CB 2.288 40.419 38.000 0.219 0.000 1.244 26 I HN 0.940 nan 8.210 nan 0.000 0.420 27 E N 3.303 123.560 120.200 0.095 0.000 2.330 27 E HA 0.123 4.473 4.350 -0.001 0.000 0.200 27 E C -0.233 176.396 176.600 0.048 0.000 0.922 27 E CA 0.101 56.543 56.400 0.070 0.000 0.935 27 E CB 0.636 30.367 29.700 0.052 0.000 0.917 27 E HN 0.621 nan 8.360 nan 0.000 0.491 28 S N 0.243 115.965 115.700 0.038 0.000 2.538 28 S HA 0.690 5.160 4.470 -0.001 0.000 0.288 28 S C -0.512 174.090 174.600 0.003 0.000 1.108 28 S CA -1.026 57.184 58.200 0.016 0.000 0.971 28 S CB 1.984 65.190 63.200 0.010 0.000 1.041 28 S HN 0.121 nan 8.310 nan 0.000 0.483 29 A N 2.622 125.435 122.820 -0.011 0.000 2.527 29 A HA 0.522 4.842 4.320 -0.001 0.000 0.313 29 A C -0.647 176.917 177.584 -0.032 0.000 1.410 29 A CA -0.517 51.502 52.037 -0.029 0.000 1.060 29 A CB -0.386 18.589 19.000 -0.041 0.000 1.137 29 A HN 0.755 nan 8.150 nan 0.000 0.542 30 D N 2.348 122.726 120.400 -0.036 0.000 2.349 30 D HA 0.472 5.111 4.640 -0.001 0.000 0.232 30 D C -0.010 176.263 176.300 -0.045 0.000 1.071 30 D CA 0.168 54.147 54.000 -0.035 0.000 0.832 30 D CB 1.600 42.383 40.800 -0.029 0.000 1.086 30 D HN 0.518 nan 8.370 nan 0.000 0.504 31 S N -0.098 115.577 115.700 -0.042 0.000 2.667 31 S HA 0.835 5.304 4.470 -0.001 0.000 0.292 31 S C -0.673 173.906 174.600 -0.035 0.000 1.126 31 S CA -1.086 57.087 58.200 -0.044 0.000 0.881 31 S CB 2.037 65.209 63.200 -0.047 0.000 1.132 31 S HN 0.379 nan 8.310 nan 0.000 0.492 32 A N 1.312 124.113 122.820 -0.032 0.000 2.260 32 A HA 0.710 5.030 4.320 -0.001 0.000 0.308 32 A C -0.367 177.212 177.584 -0.008 0.000 1.254 32 A CA -0.778 51.247 52.037 -0.020 0.000 0.874 32 A CB -0.245 18.741 19.000 -0.023 0.000 1.153 32 A HN 0.795 nan 8.150 nan 0.000 0.527 33 I N 3.273 123.842 120.570 -0.002 0.000 2.336 33 I HA 0.349 4.518 4.170 -0.001 0.000 0.292 33 I C -0.470 175.676 176.117 0.047 0.000 0.991 33 I CA -0.548 60.760 61.300 0.013 0.000 1.227 33 I CB 1.687 39.679 38.000 -0.014 0.000 1.366 33 I HN 0.315 nan 8.210 nan 0.000 0.466 34 V N 5.913 125.872 119.914 0.075 0.000 2.667 34 V HA 0.424 4.544 4.120 -0.001 0.000 0.308 34 V C -0.301 175.872 176.094 0.131 0.000 1.048 34 V CA -0.655 61.698 62.300 0.088 0.000 0.928 34 V CB 1.991 33.849 31.823 0.058 0.000 1.004 34 V HN 0.684 nan 8.190 nan 0.000 0.444 35 E N 3.465 123.735 120.200 0.117 0.000 2.316 35 E HA 0.460 4.809 4.350 -0.001 0.000 0.254 35 E C -1.358 175.260 176.600 0.030 0.000 0.902 35 E CA -0.314 56.136 56.400 0.083 0.000 0.801 35 E CB 2.078 31.892 29.700 0.189 0.000 1.270 35 E HN 0.540 nan 8.360 nan 0.000 0.414 36 I N 3.519 124.054 120.570 -0.058 0.000 2.315 36 I HA 0.113 4.282 4.170 -0.001 0.000 0.291 36 I C 0.343 176.407 176.117 -0.088 0.000 1.006 36 I CA -0.331 60.917 61.300 -0.085 0.000 1.265 36 I CB 0.746 38.689 38.000 -0.096 0.000 1.387 36 I HN 0.460 nan 8.210 nan 0.000 0.475 37 E N 4.811 124.970 120.200 -0.069 0.000 2.151 37 E HA 0.415 4.764 4.350 -0.001 0.000 0.275 37 E C -0.547 176.022 176.600 -0.052 0.000 0.936 37 E CA -0.853 55.524 56.400 -0.038 0.000 0.777 37 E CB 1.380 31.106 29.700 0.042 0.000 1.108 37 E HN 0.579 nan 8.360 nan 0.000 0.401 38 T N 0.194 114.719 114.554 -0.049 0.000 2.910 38 T HA 0.073 4.422 4.350 -0.001 0.000 0.293 38 T C 1.012 175.698 174.700 -0.024 0.000 1.015 38 T CA -0.427 61.649 62.100 -0.041 0.000 1.094 38 T CB 1.282 70.127 68.868 -0.038 0.000 0.968 38 T HN 0.704 nan 8.240 nan 0.000 0.521 39 E N 1.210 121.398 120.200 -0.021 0.000 2.455 39 E HA -0.204 4.145 4.350 -0.001 0.000 0.202 39 E C 1.328 177.924 176.600 -0.008 0.000 1.045 39 E CA 1.000 57.393 56.400 -0.012 0.000 0.872 39 E CB -0.094 29.599 29.700 -0.012 0.000 0.792 39 E HN 0.884 nan 8.360 nan 0.000 0.542 40 E N 0.391 120.586 120.200 -0.009 0.000 2.474 40 E HA 0.085 4.435 4.350 -0.001 0.000 0.195 40 E C 1.290 177.886 176.600 -0.007 0.000 1.039 40 E CA 0.627 57.023 56.400 -0.006 0.000 0.881 40 E CB 0.837 30.535 29.700 -0.002 0.000 0.970 40 E HN 0.347 nan 8.360 nan 0.000 0.486 41 G N 1.322 110.116 108.800 -0.010 0.000 2.284 41 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.201 41 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.201 41 G C 0.195 175.083 174.900 -0.020 0.000 0.998 41 G CA -0.013 45.081 45.100 -0.011 0.000 0.651 41 G HN 0.177 nan 8.290 nan 0.000 0.489 42 L N 1.421 122.627 121.223 -0.028 0.000 2.426 42 L HA 0.536 4.875 4.340 -0.001 0.000 0.271 42 L C 0.288 177.111 176.870 -0.078 0.000 1.169 42 L CA -0.386 54.425 54.840 -0.047 0.000 0.836 42 L CB 1.376 43.408 42.059 -0.046 0.000 1.112 42 L HN -0.022 nan 8.230 nan 0.000 0.465 43 V N 1.978 121.818 119.914 -0.124 0.000 2.483 43 V HA 0.517 4.637 4.120 -0.001 0.000 0.297 43 V C 0.430 176.293 176.094 -0.385 0.000 1.027 43 V CA -0.551 61.617 62.300 -0.221 0.000 0.855 43 V CB 1.588 33.278 31.823 -0.221 0.000 0.995 43 V HN 0.875 nan 8.190 nan 0.000 0.424 44 G N 3.181 111.780 108.800 -0.335 0.000 2.371 44 G HA2 0.595 4.554 3.960 -0.001 0.000 0.326 44 G HA3 0.595 4.554 3.960 -0.001 0.000 0.326 44 G C -1.472 173.220 174.900 -0.346 0.000 1.127 44 G CA -0.306 44.612 45.100 -0.303 0.000 0.885 44 G HN 0.470 nan 8.290 nan 0.000 0.477 45 Y N 0.641 120.951 120.300 0.016 0.000 2.328 45 Y HA 0.608 5.157 4.550 -0.001 0.000 0.337 45 Y C 0.886 176.793 175.900 0.011 0.000 1.008 45 Y CA -0.431 57.676 58.100 0.012 0.000 1.129 45 Y CB 2.157 40.621 38.460 0.008 0.000 1.185 45 Y HN 0.713 nan 8.280 nan 0.000 0.476 46 G N 1.569 110.470 108.800 0.168 0.000 2.714 46 G HA2 0.689 4.649 3.960 -0.001 0.000 0.292 46 G HA3 0.689 4.649 3.960 -0.001 0.000 0.292 46 G C -1.702 173.241 174.900 0.072 0.000 1.308 46 G CA -0.778 44.380 45.100 0.097 0.000 0.964 46 G HN 0.517 nan 8.290 nan 0.000 0.484 47 E N -1.526 118.699 120.200 0.041 0.000 2.388 47 E HA 0.552 4.902 4.350 -0.001 0.000 0.280 47 E C -1.187 175.413 176.600 -0.001 0.000 1.019 47 E CA -0.971 55.437 56.400 0.015 0.000 0.806 47 E CB 1.969 31.669 29.700 0.000 0.000 1.246 47 E HN 0.918 nan 8.360 nan 0.000 0.443 48 G N 1.067 109.858 108.800 -0.016 0.000 2.845 48 G HA2 0.540 4.500 3.960 -0.001 0.000 0.282 48 G HA3 0.540 4.500 3.960 -0.001 0.000 0.282 48 G C -0.648 174.221 174.900 -0.051 0.000 1.546 48 G CA -0.332 44.749 45.100 -0.032 0.000 1.089 48 G HN 0.444 nan 8.290 nan 0.000 0.558 49 G N 3.805 112.565 108.800 -0.065 0.000 2.607 49 G HA2 0.619 4.579 3.960 -0.001 0.000 0.332 49 G HA3 0.619 4.579 3.960 -0.001 0.000 0.332 49 G C -2.215 172.624 174.900 -0.101 0.000 1.046 49 G CA -1.329 43.724 45.100 -0.078 0.000 1.099 49 G HN 0.419 nan 8.290 nan 0.000 0.451 50 P HA 0.186 nan 4.420 nan 0.000 0.276 50 P C 0.336 177.541 177.300 -0.159 0.000 1.243 50 P CA 0.045 63.073 63.100 -0.121 0.000 0.768 50 P CB 1.844 33.484 31.700 -0.099 0.000 0.856 51 G N 3.718 112.401 108.800 -0.195 0.000 2.607 51 G HA2 0.175 4.135 3.960 -0.001 0.000 0.332 51 G HA3 0.175 4.135 3.960 -0.001 0.000 0.332 51 G C 0.940 175.652 174.900 -0.313 0.000 1.046 51 G CA -0.584 44.316 45.100 -0.334 0.000 1.099 51 G HN 0.584 nan 8.290 nan 0.000 0.451 52 I N 2.443 122.838 120.570 -0.292 0.000 2.236 52 I HA -0.204 3.965 4.170 -0.001 0.000 0.249 52 I C 1.901 178.002 176.117 -0.027 0.000 1.102 52 I CA 1.388 62.614 61.300 -0.124 0.000 1.365 52 I CB 0.143 38.106 38.000 -0.061 0.000 1.051 52 I HN 0.629 nan 8.210 nan 0.000 0.420 53 F N -1.197 118.783 119.950 0.049 0.000 2.663 53 F HA 0.375 4.902 4.527 -0.000 0.000 0.299 53 F C 1.233 177.076 175.800 0.071 0.000 1.143 53 F CA -0.249 57.782 58.000 0.052 0.000 1.387 53 F CB -0.386 38.633 39.000 0.031 0.000 1.019 53 F HN -0.085 nan 8.300 nan 0.000 0.523 54 I N -0.064 120.596 120.570 0.150 0.000 4.046 54 I HA -0.021 4.148 4.170 -0.001 0.000 0.285 54 I C 1.879 178.153 176.117 0.262 0.000 1.183 54 I CA 0.981 62.400 61.300 0.199 0.000 1.337 54 I CB 0.474 38.511 38.000 0.061 0.000 1.478 54 I HN 0.251 nan 8.210 nan 0.000 0.452 55 T N -2.909 111.754 114.554 0.181 0.000 2.975 55 T HA 0.343 4.693 4.350 -0.001 0.000 0.261 55 T C 1.484 176.389 174.700 0.342 0.000 0.984 55 T CA 0.612 62.923 62.100 0.352 0.000 0.911 55 T CB 1.105 70.085 68.868 0.185 0.000 1.127 55 T HN 0.440 nan 8.240 nan 0.000 0.514 56 G N 1.506 110.418 108.800 0.186 0.000 2.179 56 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.260 56 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.260 56 G C -0.191 174.773 174.900 0.105 0.000 0.977 56 G CA 0.157 45.350 45.100 0.155 0.000 0.641 56 G HN 0.674 nan 8.290 nan 0.000 0.533 57 E N 1.213 121.451 120.200 0.063 0.000 2.383 57 E HA 0.486 4.835 4.350 -0.001 0.000 0.264 57 E C 0.696 177.276 176.600 -0.034 0.000 1.050 57 E CA 0.620 57.015 56.400 -0.009 0.000 0.896 57 E CB 0.738 30.390 29.700 -0.080 0.000 0.982 57 E HN 0.458 nan 8.360 nan 0.000 0.424 58 T N -0.437 114.095 114.554 -0.036 0.000 2.907 58 T HA 0.222 4.572 4.350 -0.001 0.000 0.292 58 T C 0.622 175.292 174.700 -0.049 0.000 1.043 58 T CA -0.918 61.159 62.100 -0.038 0.000 1.003 58 T CB 1.286 70.143 68.868 -0.019 0.000 1.084 58 T HN 0.310 nan 8.240 nan 0.000 0.483 59 L N 2.189 123.384 121.223 -0.046 0.000 2.013 59 L HA 0.058 4.397 4.340 -0.001 0.000 0.212 59 L C 2.789 179.633 176.870 -0.044 0.000 1.073 59 L CA 2.739 57.551 54.840 -0.046 0.000 0.753 59 L CB -1.378 40.658 42.059 -0.037 0.000 0.890 59 L HN 0.967 nan 8.230 nan 0.000 0.432 60 A N -0.800 121.999 122.820 -0.036 0.000 1.940 60 A HA -0.115 4.205 4.320 -0.001 0.000 0.219 60 A C 2.315 179.871 177.584 -0.047 0.000 1.176 60 A CA 1.758 53.774 52.037 -0.035 0.000 0.631 60 A CB -1.535 17.450 19.000 -0.024 0.000 0.814 60 A HN 0.565 nan 8.150 nan 0.000 0.446 61 G N -1.613 107.157 108.800 -0.049 0.000 2.394 61 G HA2 -0.059 3.900 3.960 -0.001 0.000 0.215 61 G HA3 -0.059 3.900 3.960 -0.001 0.000 0.215 61 G C 1.544 176.386 174.900 -0.096 0.000 1.165 61 G CA 1.457 46.520 45.100 -0.063 0.000 0.784 61 G HN 0.416 nan 8.290 nan 0.000 0.535 62 T N 1.476 115.976 114.554 -0.090 0.000 2.788 62 T HA -0.026 4.324 4.350 -0.001 0.000 0.268 62 T C 2.405 177.040 174.700 -0.109 0.000 1.044 62 T CA 0.787 62.824 62.100 -0.105 0.000 1.139 62 T CB -0.150 68.668 68.868 -0.082 0.000 0.867 62 T HN 0.132 nan 8.240 nan 0.000 0.454 63 L N 0.589 121.761 121.223 -0.084 0.000 2.044 63 L HA -0.039 4.301 4.340 -0.001 0.000 0.205 63 L C 2.779 179.590 176.870 -0.098 0.000 1.075 63 L CA 1.438 56.234 54.840 -0.074 0.000 0.747 63 L CB -0.501 41.528 42.059 -0.049 0.000 0.903 63 L HN 0.313 nan 8.230 nan 0.000 0.435 64 E N -0.297 119.841 120.200 -0.103 0.000 2.204 64 E HA -0.196 4.154 4.350 -0.001 0.000 0.195 64 E C 1.840 178.324 176.600 -0.194 0.000 0.990 64 E CA 1.669 57.999 56.400 -0.116 0.000 0.821 64 E CB 0.133 29.777 29.700 -0.092 0.000 0.750 64 E HN 0.402 nan 8.360 nan 0.000 0.477 65 T N 1.054 115.447 114.554 -0.270 0.000 2.732 65 T HA -0.046 4.304 4.350 -0.001 0.000 0.261 65 T C 1.899 176.198 174.700 -0.669 0.000 1.040 65 T CA 1.136 62.921 62.100 -0.525 0.000 1.145 65 T CB -0.180 68.365 68.868 -0.537 0.000 0.866 65 T HN 0.174 nan 8.240 nan 0.000 0.427 66 I N 1.232 121.584 120.570 -0.363 0.000 2.248 66 I HA -0.223 3.946 4.170 -0.001 0.000 0.248 66 I C 2.592 178.655 176.117 -0.090 0.000 1.107 66 I CA 1.502 62.715 61.300 -0.146 0.000 1.373 66 I CB -0.410 37.566 38.000 -0.040 0.000 1.055 66 I HN 0.386 nan 8.210 nan 0.000 0.418 67 E N 0.542 120.671 120.200 -0.119 0.000 2.106 67 E HA -0.166 4.184 4.350 -0.001 0.000 0.192 67 E C 2.337 178.898 176.600 -0.065 0.000 0.984 67 E CA 0.970 57.328 56.400 -0.069 0.000 0.806 67 E CB -0.023 29.640 29.700 -0.062 0.000 0.750 67 E HN 0.501 nan 8.360 nan 0.000 0.458 68 L N 0.051 121.192 121.223 -0.137 0.000 2.093 68 L HA -0.137 4.202 4.340 -0.001 0.000 0.208 68 L C 2.256 179.158 176.870 0.053 0.000 1.085 68 L CA 0.654 55.443 54.840 -0.085 0.000 0.755 68 L CB -0.330 41.631 42.059 -0.163 0.000 0.904 68 L HN 0.099 nan 8.230 nan 0.000 0.435 69 F N 0.669 120.591 119.950 -0.046 0.000 2.084 69 F HA -0.072 4.455 4.527 -0.001 0.000 0.296 69 F C 2.591 178.352 175.800 -0.066 0.000 1.111 69 F CA 1.001 58.965 58.000 -0.060 0.000 1.224 69 F CB -1.695 37.261 39.000 -0.073 0.000 0.991 69 F HN 0.016 nan 8.300 nan 0.000 0.471 70 G N -0.513 108.371 108.800 0.140 0.000 2.469 70 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.220 70 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.220 70 G C 1.502 176.404 174.900 0.002 0.000 1.136 70 G CA 0.661 45.781 45.100 0.034 0.000 0.759 70 G HN 0.278 nan 8.290 nan 0.000 0.562 71 Q N 0.017 119.824 119.800 0.012 0.000 2.435 71 Q HA 0.217 4.557 4.340 -0.001 0.000 0.207 71 Q C 2.472 178.475 176.000 0.005 0.000 0.956 71 Q CA 0.887 56.689 55.803 -0.002 0.000 0.917 71 Q CB 0.067 28.803 28.738 -0.003 0.000 0.997 71 Q HN 0.518 nan 8.270 nan 0.000 0.497 72 A N 0.647 123.482 122.820 0.025 0.000 2.220 72 A HA 0.092 4.412 4.320 -0.001 0.000 0.211 72 A C 1.766 179.342 177.584 -0.012 0.000 1.176 72 A CA 0.049 52.096 52.037 0.017 0.000 0.834 72 A CB -0.140 18.889 19.000 0.048 0.000 0.868 72 A HN 0.391 nan 8.150 nan 0.000 0.488 73 I N -3.352 117.203 120.570 -0.025 0.000 3.956 73 I HA 0.360 4.530 4.170 -0.001 0.000 0.333 73 I C -0.033 176.053 176.117 -0.052 0.000 1.302 73 I CA -0.345 60.923 61.300 -0.053 0.000 1.122 73 I CB -0.075 37.876 38.000 -0.081 0.000 1.013 73 I HN -0.051 nan 8.210 nan 0.000 0.405 74 I N 3.763 124.307 120.570 -0.043 0.000 2.752 74 I HA 0.083 4.252 4.170 -0.001 0.000 0.289 74 I C 1.488 177.583 176.117 -0.037 0.000 1.197 74 I CA 1.505 62.778 61.300 -0.045 0.000 1.432 74 I CB 0.204 38.179 38.000 -0.041 0.000 1.359 74 I HN 0.571 nan 8.210 nan 0.000 0.571 75 G N 5.246 114.023 108.800 -0.038 0.000 2.157 75 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.248 75 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.248 75 G C -0.052 174.830 174.900 -0.029 0.000 0.979 75 G CA -0.440 44.643 45.100 -0.029 0.000 0.650 75 G HN 0.464 nan 8.290 nan 0.000 0.529 76 L N 0.239 121.439 121.223 -0.038 0.000 2.344 76 L HA 0.492 4.832 4.340 -0.001 0.000 0.272 76 L C 0.395 177.242 176.870 -0.037 0.000 1.035 76 L CA -1.206 53.611 54.840 -0.039 0.000 0.807 76 L CB 1.319 43.346 42.059 -0.055 0.000 1.237 76 L HN 0.117 nan 8.230 nan 0.000 0.442 77 N N 2.128 120.816 118.700 -0.020 0.000 2.458 77 N HA 0.157 4.896 4.740 -0.001 0.000 0.270 77 N C -2.011 173.477 175.510 -0.036 0.000 1.102 77 N CA -1.605 51.449 53.050 0.006 0.000 0.967 77 N CB 1.822 40.344 38.487 0.058 0.000 1.078 77 N HN 0.247 nan 8.380 nan 0.000 0.471 78 P HA -0.023 nan 4.420 nan 0.000 0.225 78 P C 0.643 177.737 177.300 -0.343 0.000 1.148 78 P CA 0.974 63.931 63.100 -0.237 0.000 0.779 78 P CB 0.044 31.563 31.700 -0.303 0.000 0.780 79 F N -1.331 118.537 119.950 -0.138 0.000 2.558 79 F HA 0.029 4.555 4.527 -0.001 0.000 0.298 79 F C 1.373 177.094 175.800 -0.131 0.000 1.119 79 F CA 0.611 58.523 58.000 -0.145 0.000 1.451 79 F CB -0.607 38.333 39.000 -0.100 0.000 1.091 79 F HN -0.140 nan 8.300 nan 0.000 0.563 80 N N 1.385 120.101 118.700 0.027 0.000 3.254 80 N HA -0.022 4.718 4.740 -0.001 0.000 0.308 80 N C 1.364 176.826 175.510 -0.079 0.000 1.281 80 N CA 0.120 53.164 53.050 -0.010 0.000 1.212 80 N CB -0.427 38.052 38.487 -0.013 0.000 1.478 80 N HN 0.169 nan 8.380 nan 0.000 0.548 81 I N 0.625 121.130 120.570 -0.109 0.000 2.454 81 I HA -0.162 4.008 4.170 -0.001 0.000 0.254 81 I C 1.828 177.832 176.117 -0.189 0.000 1.156 81 I CA 1.299 62.502 61.300 -0.160 0.000 1.433 81 I CB 0.155 38.052 38.000 -0.172 0.000 1.082 81 I HN 0.284 nan 8.210 nan 0.000 0.432 82 E N 0.651 120.781 120.200 -0.116 0.000 2.017 82 E HA -0.301 4.049 4.350 -0.001 0.000 0.193 82 E C 2.182 178.741 176.600 -0.068 0.000 0.997 82 E CA 1.504 57.854 56.400 -0.084 0.000 0.804 82 E CB -0.442 29.268 29.700 0.017 0.000 0.757 82 E HN 0.526 nan 8.360 nan 0.000 0.448 83 K N 0.778 121.146 120.400 -0.053 0.000 2.147 83 K HA -0.093 4.227 4.320 -0.001 0.000 0.205 83 K C 2.283 178.830 176.600 -0.088 0.000 1.049 83 K CA 0.742 56.998 56.287 -0.052 0.000 0.936 83 K CB -0.125 32.351 32.500 -0.041 0.000 0.722 83 K HN 0.031 nan 8.250 nan 0.000 0.446 84 I N 0.538 121.031 120.570 -0.129 0.000 2.226 84 I HA -0.300 3.870 4.170 -0.001 0.000 0.245 84 I C 2.342 178.289 176.117 -0.283 0.000 1.100 84 I CA 1.204 62.380 61.300 -0.207 0.000 1.374 84 I CB -0.374 37.478 38.000 -0.247 0.000 1.057 84 I HN 0.337 nan 8.210 nan 0.000 0.413 85 H N 0.131 119.052 119.070 -0.248 0.000 2.462 85 H HA -0.144 4.411 4.556 -0.001 0.000 0.292 85 H C 2.090 177.320 175.328 -0.163 0.000 1.049 85 H CA 1.397 57.305 56.048 -0.234 0.000 1.334 85 H CB 0.094 29.701 29.762 -0.259 0.000 1.404 85 H HN 0.474 nan 8.280 nan 0.000 0.544 86 E N 0.915 121.104 120.200 -0.019 0.000 2.051 86 E HA -0.112 4.237 4.350 -0.001 0.000 0.192 86 E C 2.200 178.774 176.600 -0.043 0.000 0.991 86 E CA 1.117 57.510 56.400 -0.012 0.000 0.799 86 E CB 0.169 29.863 29.700 -0.010 0.000 0.748 86 E HN 0.098 nan 8.360 nan 0.000 0.449 87 V N 1.354 121.216 119.914 -0.087 0.000 2.343 87 V HA -0.281 3.839 4.120 -0.001 0.000 0.247 87 V C 2.535 178.553 176.094 -0.127 0.000 1.051 87 V CA 1.992 64.239 62.300 -0.087 0.000 1.036 87 V CB -0.469 31.294 31.823 -0.099 0.000 0.654 87 V HN 0.379 nan 8.190 nan 0.000 0.451 88 M N -0.371 119.039 119.600 -0.317 0.000 2.132 88 M HA -0.163 4.317 4.480 -0.001 0.000 0.263 88 M C 1.971 178.183 176.300 -0.147 0.000 1.065 88 M CA 1.709 56.654 55.300 -0.591 0.000 1.122 88 M CB -0.696 31.183 32.600 -1.202 0.000 1.365 88 M HN 0.315 nan 8.290 nan 0.000 0.411 89 D N 0.428 120.786 120.400 -0.069 0.000 2.178 89 D HA -0.130 4.510 4.640 -0.001 0.000 0.201 89 D C 1.982 178.327 176.300 0.074 0.000 0.980 89 D CA 0.981 55.009 54.000 0.048 0.000 0.842 89 D CB -0.291 40.545 40.800 0.059 0.000 0.948 89 D HN 0.110 nan 8.370 nan 0.000 0.472 90 K N 0.774 121.203 120.400 0.049 0.000 2.148 90 K HA -0.010 4.310 4.320 -0.001 0.000 0.204 90 K C 2.154 178.807 176.600 0.088 0.000 1.050 90 K CA 0.350 56.672 56.287 0.058 0.000 0.942 90 K CB -0.258 32.264 32.500 0.036 0.000 0.724 90 K HN 0.246 nan 8.250 nan 0.000 0.446 91 I N 0.347 120.998 120.570 0.135 0.000 2.235 91 I HA -0.164 4.006 4.170 -0.001 0.000 0.241 91 I C 0.903 177.123 176.117 0.171 0.000 1.085 91 I CA 0.621 62.028 61.300 0.178 0.000 1.378 91 I CB -0.066 38.123 38.000 0.314 0.000 1.076 91 I HN 0.031 nan 8.210 nan 0.000 0.415 92 S N 0.032 115.876 115.700 0.240 0.000 2.532 92 S HA 0.629 5.098 4.470 -0.001 0.000 0.299 92 S C 0.250 174.965 174.600 0.192 0.000 1.105 92 S CA -0.408 57.904 58.200 0.186 0.000 1.018 92 S CB 2.091 65.393 63.200 0.169 0.000 1.021 92 S HN 0.186 nan 8.310 nan 0.000 0.483 93 A N 2.024 124.948 122.820 0.174 0.000 2.209 93 A HA 0.436 4.756 4.320 -0.001 0.000 0.212 93 A C 0.196 177.969 177.584 0.315 0.000 1.158 93 A CA 0.392 52.545 52.037 0.193 0.000 0.742 93 A CB -0.527 18.562 19.000 0.147 0.000 0.790 93 A HN 1.225 nan 8.150 nan 0.000 0.472 94 F N -1.809 118.206 119.950 0.107 0.000 2.767 94 F HA 0.485 5.011 4.527 -0.001 0.000 0.341 94 F C -0.750 175.119 175.800 0.116 0.000 1.192 94 F CA -0.375 57.694 58.000 0.115 0.000 1.127 94 F CB 0.768 39.828 39.000 0.099 0.000 1.388 94 F HN 0.231 nan 8.300 nan 0.000 0.574 95 A N 7.215 129.757 122.820 -0.464 0.000 2.642 95 A HA 0.377 4.696 4.320 -0.001 0.000 0.261 95 A C -2.666 174.775 177.584 -0.239 0.000 1.335 95 A CA -0.436 51.362 52.037 -0.398 0.000 1.073 95 A CB -0.123 18.813 19.000 -0.107 0.000 1.369 95 A HN 0.366 nan 8.150 nan 0.000 0.706 96 P HA -0.065 nan 4.420 nan 0.000 0.223 96 P C 1.415 178.653 177.300 -0.103 0.000 1.151 96 P CA 1.495 64.502 63.100 -0.155 0.000 0.787 96 P CB 0.350 31.953 31.700 -0.162 0.000 0.788 97 A N 0.794 123.529 122.820 -0.143 0.000 1.872 97 A HA 0.094 4.414 4.320 -0.001 0.000 0.214 97 A C 2.504 180.073 177.584 -0.026 0.000 1.187 97 A CA 1.716 53.698 52.037 -0.091 0.000 0.614 97 A CB -1.443 17.488 19.000 -0.114 0.000 0.826 97 A HN 0.209 nan 8.150 nan 0.000 0.442 98 A N 0.233 123.055 122.820 0.003 0.000 1.858 98 A HA -0.155 4.165 4.320 -0.001 0.000 0.216 98 A C 2.092 179.814 177.584 0.231 0.000 1.190 98 A CA 1.803 53.901 52.037 0.102 0.000 0.617 98 A CB -0.522 18.501 19.000 0.038 0.000 0.827 98 A HN 0.518 nan 8.150 nan 0.000 0.443 99 K N -0.144 120.407 120.400 0.252 0.000 2.103 99 K HA -0.097 4.222 4.320 -0.001 0.000 0.207 99 K C 2.202 178.803 176.600 0.002 0.000 1.048 99 K CA 1.162 57.468 56.287 0.031 0.000 0.930 99 K CB -0.350 32.144 32.500 -0.010 0.000 0.716 99 K HN 0.449 nan 8.250 nan 0.000 0.444 100 A N 1.558 124.402 122.820 0.041 0.000 1.969 100 A HA -0.074 4.246 4.320 -0.001 0.000 0.218 100 A C 2.373 179.977 177.584 0.033 0.000 1.169 100 A CA 1.647 53.707 52.037 0.039 0.000 0.635 100 A CB -0.565 18.441 19.000 0.009 0.000 0.810 100 A HN 0.328 nan 8.150 nan 0.000 0.445 101 A N 0.201 123.042 122.820 0.034 0.000 1.858 101 A HA -0.062 4.257 4.320 -0.001 0.000 0.216 101 A C 2.031 179.634 177.584 0.033 0.000 1.190 101 A CA 1.641 53.700 52.037 0.037 0.000 0.617 101 A CB -0.475 18.551 19.000 0.043 0.000 0.827 101 A HN 0.392 nan 8.150 nan 0.000 0.443 102 I N 0.437 121.018 120.570 0.018 0.000 2.202 102 I HA -0.198 3.971 4.170 -0.001 0.000 0.242 102 I C 2.340 178.427 176.117 -0.050 0.000 1.091 102 I CA 1.791 63.071 61.300 -0.033 0.000 1.368 102 I CB -1.421 36.519 38.000 -0.102 0.000 1.058 102 I HN 0.492 nan 8.210 nan 0.000 0.410 103 D N 1.447 121.817 120.400 -0.050 0.000 2.103 103 D HA -0.227 4.413 4.640 -0.001 0.000 0.190 103 D C 2.303 178.728 176.300 0.207 0.000 0.997 103 D CA 1.736 55.786 54.000 0.083 0.000 0.833 103 D CB -0.022 40.890 40.800 0.187 0.000 0.961 103 D HN 0.308 nan 8.370 nan 0.000 0.447 104 I N 1.192 121.841 120.570 0.132 0.000 2.208 104 I HA -0.292 3.877 4.170 -0.001 0.000 0.245 104 I C 2.796 178.983 176.117 0.117 0.000 1.097 104 I CA 1.207 62.582 61.300 0.125 0.000 1.363 104 I CB -0.382 37.660 38.000 0.071 0.000 1.051 104 I HN 0.044 nan 8.210 nan 0.000 0.413 105 A N -0.003 122.855 122.820 0.063 0.000 1.877 105 A HA -0.250 4.070 4.320 -0.001 0.000 0.216 105 A C 2.468 180.029 177.584 -0.037 0.000 1.186 105 A CA 1.960 54.005 52.037 0.013 0.000 0.620 105 A CB -1.277 17.715 19.000 -0.012 0.000 0.822 105 A HN 0.550 nan 8.150 nan 0.000 0.443 106 C N -2.270 116.997 119.300 -0.054 0.000 2.413 106 C HA -0.124 4.335 4.460 -0.001 0.000 0.276 106 C C 2.507 177.351 174.990 -0.242 0.000 1.248 106 C CA 0.995 59.909 59.018 -0.173 0.000 1.742 106 C CB -1.678 25.936 27.740 -0.209 0.000 2.017 106 C HN 0.697 nan 8.230 nan 0.000 0.481 107 Y N 0.733 120.955 120.300 -0.129 0.000 2.314 107 Y HA -0.135 4.414 4.550 -0.001 0.000 0.293 107 Y C 2.197 178.011 175.900 -0.143 0.000 1.129 107 Y CA 1.950 59.973 58.100 -0.129 0.000 1.201 107 Y CB -0.440 37.989 38.460 -0.052 0.000 0.999 107 Y HN 0.353 nan 8.280 nan 0.000 0.541 108 D N -0.003 120.414 120.400 0.029 0.000 2.117 108 D HA -0.167 4.473 4.640 -0.001 0.000 0.198 108 D C 2.027 178.272 176.300 -0.092 0.000 0.982 108 D CA 1.252 55.242 54.000 -0.016 0.000 0.828 108 D CB -0.246 40.563 40.800 0.016 0.000 0.967 108 D HN 0.266 nan 8.370 nan 0.000 0.464 109 L N -0.342 120.789 121.223 -0.152 0.000 2.046 109 L HA -0.166 4.174 4.340 -0.001 0.000 0.208 109 L C 2.723 179.430 176.870 -0.272 0.000 1.077 109 L CA 0.922 55.644 54.840 -0.197 0.000 0.747 109 L CB -0.379 41.544 42.059 -0.227 0.000 0.896 109 L HN 0.191 nan 8.230 nan 0.000 0.432 110 M N -0.653 118.672 119.600 -0.459 0.000 2.065 110 M HA -0.190 4.289 4.480 -0.001 0.000 0.259 110 M C 2.333 178.544 176.300 -0.148 0.000 1.069 110 M CA 2.139 57.043 55.300 -0.660 0.000 1.110 110 M CB -1.028 31.119 32.600 -0.754 0.000 1.328 110 M HN 0.378 nan 8.290 nan 0.000 0.405 111 G N -0.454 108.284 108.800 -0.103 0.000 2.442 111 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.219 111 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.219 111 G C 1.372 176.257 174.900 -0.025 0.000 1.141 111 G CA 0.782 45.852 45.100 -0.050 0.000 0.763 111 G HN 0.515 nan 8.290 nan 0.000 0.554 112 Q N -0.244 119.533 119.800 -0.038 0.000 1.993 112 Q HA -0.083 4.257 4.340 -0.001 0.000 0.202 112 Q C 2.556 178.568 176.000 0.021 0.000 0.984 112 Q CA 1.516 57.310 55.803 -0.015 0.000 0.837 112 Q CB -0.202 28.516 28.738 -0.032 0.000 0.902 112 Q HN 0.321 nan 8.270 nan 0.000 0.423 113 K N 0.909 121.339 120.400 0.049 0.000 2.113 113 K HA -0.144 4.176 4.320 -0.001 0.000 0.208 113 K C 1.577 178.254 176.600 0.129 0.000 1.047 113 K CA 1.605 57.965 56.287 0.120 0.000 0.928 113 K CB -0.341 32.315 32.500 0.261 0.000 0.716 113 K HN 0.226 nan 8.250 nan 0.000 0.446 114 A N -0.204 122.712 122.820 0.159 0.000 2.178 114 A HA 0.055 4.374 4.320 -0.001 0.000 0.211 114 A C -0.099 177.509 177.584 0.039 0.000 1.157 114 A CA 0.616 52.713 52.037 0.100 0.000 0.780 114 A CB -0.202 18.881 19.000 0.138 0.000 0.828 114 A HN 0.473 nan 8.150 nan 0.000 0.476 115 Q N -1.412 118.404 119.800 0.028 0.000 2.464 115 Q HA -0.153 4.186 4.340 -0.001 0.000 0.304 115 Q C -1.213 174.777 176.000 -0.016 0.000 1.401 115 Q CA 0.645 56.450 55.803 0.005 0.000 0.806 115 Q CB -1.884 26.858 28.738 0.006 0.000 1.134 115 Q HN 0.638 nan 8.270 nan 0.000 0.411 116 L N 0.047 121.249 121.223 -0.035 0.000 2.422 116 L HA 0.634 4.973 4.340 -0.001 0.000 0.264 116 L C -2.183 174.595 176.870 -0.153 0.000 0.984 116 L CA -2.352 52.435 54.840 -0.087 0.000 0.819 116 L CB 2.001 44.015 42.059 -0.076 0.000 1.330 116 L HN -0.118 nan 8.230 nan 0.000 0.410 117 P HA 0.010 nan 4.420 nan 0.000 0.271 117 P C 0.619 177.654 177.300 -0.442 0.000 1.218 117 P CA -0.429 62.475 63.100 -0.327 0.000 0.780 117 P CB 1.383 32.852 31.700 -0.386 0.000 0.901 118 L N 4.387 125.307 121.223 -0.504 0.000 2.051 118 L HA -0.245 4.094 4.340 -0.001 0.000 0.214 118 L C 2.481 179.253 176.870 -0.164 0.000 1.076 118 L CA 2.081 56.690 54.840 -0.384 0.000 0.758 118 L CB -1.971 39.756 42.059 -0.554 0.000 0.890 118 L HN 0.464 nan 8.230 nan 0.000 0.433 119 Y N -1.797 118.519 120.300 0.026 0.000 2.465 119 Y HA -0.150 4.400 4.550 -0.001 0.000 0.289 119 Y C 2.060 178.025 175.900 0.108 0.000 1.150 119 Y CA 1.050 59.253 58.100 0.172 0.000 1.293 119 Y CB -1.118 37.515 38.460 0.288 0.000 0.977 119 Y HN 0.291 nan 8.280 nan 0.000 0.556 120 Q N 0.603 120.232 119.800 -0.284 0.000 2.269 120 Q HA 0.108 4.448 4.340 -0.001 0.000 0.201 120 Q C 2.003 178.006 176.000 0.005 0.000 0.946 120 Q CA 0.909 56.633 55.803 -0.131 0.000 0.877 120 Q CB 0.025 28.600 28.738 -0.271 0.000 0.963 120 Q HN 0.619 nan 8.270 nan 0.000 0.472 121 L N 0.023 121.251 121.223 0.010 0.000 2.567 121 L HA 0.097 4.437 4.340 -0.001 0.000 0.225 121 L C 1.436 178.379 176.870 0.123 0.000 1.119 121 L CA 0.196 55.083 54.840 0.079 0.000 0.871 121 L CB 0.161 42.280 42.059 0.101 0.000 1.036 121 L HN 0.082 nan 8.230 nan 0.000 0.459 122 L N -1.283 120.014 121.223 0.123 0.000 2.808 122 L HA 0.360 4.699 4.340 -0.001 0.000 0.246 122 L C 1.258 178.200 176.870 0.120 0.000 1.153 122 L CA 0.524 55.437 54.840 0.121 0.000 0.956 122 L CB 0.486 42.608 42.059 0.104 0.000 1.270 122 L HN 0.328 nan 8.230 nan 0.000 0.528 123 G N -1.165 107.718 108.800 0.139 0.000 3.110 123 G HA2 -0.137 3.822 3.960 -0.001 0.000 0.205 123 G HA3 -0.137 3.822 3.960 -0.001 0.000 0.205 123 G C 0.955 175.973 174.900 0.196 0.000 1.019 123 G CA -0.144 45.041 45.100 0.142 0.000 0.826 123 G HN 0.272 nan 8.290 nan 0.000 0.481 124 G N -0.261 108.693 108.800 0.256 0.000 2.212 124 G HA2 -0.367 3.592 3.960 -0.001 0.000 0.267 124 G HA3 -0.367 3.592 3.960 -0.001 0.000 0.267 124 G C 0.926 175.975 174.900 0.250 0.000 1.002 124 G CA 1.414 46.700 45.100 0.310 0.000 0.729 124 G HN 1.415 nan 8.290 nan 0.000 0.517 125 Y N 0.604 120.961 120.300 0.093 0.000 2.274 125 Y HA 0.276 4.825 4.550 -0.001 0.000 0.290 125 Y C 1.338 177.240 175.900 0.003 0.000 1.145 125 Y CA 1.802 59.928 58.100 0.042 0.000 1.203 125 Y CB 0.280 38.758 38.460 0.029 0.000 0.984 125 Y HN 0.465 nan 8.280 nan 0.000 0.533 126 D N -2.514 117.862 120.400 -0.041 0.000 2.615 126 D HA 0.145 4.785 4.640 -0.001 0.000 0.267 126 D C -0.528 175.538 176.300 -0.389 0.000 1.236 126 D CA -0.350 53.531 54.000 -0.200 0.000 0.839 126 D CB 0.591 41.311 40.800 -0.134 0.000 1.380 126 D HN 0.022 nan 8.370 nan 0.000 0.433 127 N N 0.572 118.986 118.700 -0.476 0.000 2.170 127 N HA 0.089 4.828 4.740 -0.001 0.000 0.222 127 N C -0.511 174.737 175.510 -0.437 0.000 1.218 127 N CA -0.134 52.416 53.050 -0.833 0.000 0.889 127 N CB 0.415 38.525 38.487 -0.629 0.000 1.083 127 N HN 0.608 nan 8.380 nan 0.000 0.520 128 Q N -1.330 118.310 119.800 -0.266 0.000 2.687 128 Q HA 0.735 5.075 4.340 -0.001 0.000 0.305 128 Q C -1.626 174.309 176.000 -0.108 0.000 1.006 128 Q CA -1.152 54.556 55.803 -0.159 0.000 0.763 128 Q CB 2.429 31.099 28.738 -0.115 0.000 1.506 128 Q HN -0.108 nan 8.270 nan 0.000 0.459 129 V N 0.545 120.418 119.914 -0.069 0.000 2.950 129 V HA 0.501 4.620 4.120 -0.001 0.000 0.295 129 V C -1.927 174.162 176.094 -0.009 0.000 1.297 129 V CA -0.595 61.685 62.300 -0.033 0.000 0.962 129 V CB 2.006 33.810 31.823 -0.032 0.000 1.081 129 V HN 0.817 nan 8.190 nan 0.000 0.432 130 I N 5.718 126.293 120.570 0.007 0.000 2.312 130 I HA 0.433 4.602 4.170 -0.001 0.000 0.290 130 I C 0.408 176.564 176.117 0.066 0.000 1.008 130 I CA -0.100 61.215 61.300 0.025 0.000 1.226 130 I CB 1.672 39.681 38.000 0.015 0.000 1.371 130 I HN 0.743 nan 8.210 nan 0.000 0.468 131 T N 3.786 118.412 114.554 0.121 0.000 2.952 131 T HA 0.383 4.733 4.350 -0.001 0.000 0.286 131 T C -0.443 174.443 174.700 0.310 0.000 1.024 131 T CA -0.617 61.586 62.100 0.171 0.000 1.029 131 T CB 1.378 70.341 68.868 0.159 0.000 1.094 131 T HN 0.703 nan 8.240 nan 0.000 0.515 132 D N 1.033 121.571 120.400 0.230 0.000 2.539 132 D HA 0.520 5.159 4.640 -0.001 0.000 0.276 132 D C -0.590 175.755 176.300 0.076 0.000 1.206 132 D CA -0.679 53.456 54.000 0.224 0.000 1.081 132 D CB 0.574 41.431 40.800 0.094 0.000 1.142 132 D HN 0.558 nan 8.370 nan 0.000 0.595 133 I N -0.986 119.475 120.570 -0.183 0.000 2.569 133 I HA 0.276 4.446 4.170 -0.001 0.000 0.290 133 I C -1.131 174.878 176.117 -0.180 0.000 1.088 133 I CA -0.532 60.560 61.300 -0.347 0.000 1.047 133 I CB 1.964 39.405 38.000 -0.933 0.000 1.237 133 I HN 0.301 nan 8.210 nan 0.000 0.421 134 T N 7.951 122.433 114.554 -0.120 0.000 2.729 134 T HA 0.365 4.715 4.350 -0.001 0.000 0.296 134 T C -0.281 174.474 174.700 0.092 0.000 0.928 134 T CA -0.271 61.828 62.100 -0.000 0.000 1.045 134 T CB 0.331 69.228 68.868 0.048 0.000 0.902 134 T HN 0.185 nan 8.240 nan 0.000 0.500 135 L N 4.207 125.488 121.223 0.096 0.000 2.278 135 L HA 0.434 4.774 4.340 -0.001 0.000 0.287 135 L C 1.222 178.188 176.870 0.160 0.000 1.072 135 L CA 0.073 54.981 54.840 0.112 0.000 0.819 135 L CB 0.361 42.440 42.059 0.033 0.000 1.176 135 L HN 0.759 nan 8.230 nan 0.000 0.435 136 G N 4.137 113.085 108.800 0.246 0.000 2.699 136 G HA2 0.286 4.246 3.960 -0.001 0.000 0.246 136 G HA3 0.286 4.246 3.960 -0.001 0.000 0.246 136 G C 0.208 175.045 174.900 -0.107 0.000 1.219 136 G CA -0.687 44.376 45.100 -0.062 0.000 0.866 136 G HN 0.546 nan 8.290 nan 0.000 0.572 137 I N 1.151 121.598 120.570 -0.205 0.000 2.598 137 I HA 0.152 4.322 4.170 -0.001 0.000 0.284 137 I C 0.359 176.427 176.117 -0.082 0.000 1.140 137 I CA 0.583 61.806 61.300 -0.127 0.000 1.420 137 I CB 0.499 38.409 38.000 -0.149 0.000 1.387 137 I HN 0.441 nan 8.210 nan 0.000 0.553 138 D N 4.351 124.722 120.400 -0.049 0.000 2.970 138 D HA 0.172 4.811 4.640 -0.001 0.000 0.344 138 D C -0.998 175.287 176.300 -0.024 0.000 1.365 138 D CA -0.488 53.493 54.000 -0.032 0.000 0.910 138 D CB 1.572 42.361 40.800 -0.018 0.000 1.445 138 D HN 0.265 nan 8.370 nan 0.000 0.532 139 E N 1.381 121.570 120.200 -0.018 0.000 2.383 139 E HA 0.154 4.503 4.350 -0.001 0.000 0.264 139 E C -1.495 175.094 176.600 -0.018 0.000 1.050 139 E CA -1.189 55.201 56.400 -0.016 0.000 0.896 139 E CB 0.816 30.508 29.700 -0.013 0.000 0.982 139 E HN 0.240 nan 8.360 nan 0.000 0.424 140 P HA -0.231 nan 4.420 nan 0.000 0.216 140 P C 0.858 178.141 177.300 -0.027 0.000 1.153 140 P CA 1.564 64.648 63.100 -0.028 0.000 0.858 140 P CB 0.169 31.851 31.700 -0.031 0.000 0.789 141 N N 0.231 118.918 118.700 -0.021 0.000 2.270 141 N HA -0.072 4.667 4.740 -0.001 0.000 0.181 141 N C 1.677 177.178 175.510 -0.015 0.000 1.016 141 N CA 1.051 54.090 53.050 -0.018 0.000 0.870 141 N CB -1.393 37.086 38.487 -0.014 0.000 0.979 141 N HN 0.067 nan 8.380 nan 0.000 0.431 142 V N 1.885 121.792 119.914 -0.013 0.000 2.283 142 V HA -0.133 3.986 4.120 -0.001 0.000 0.243 142 V C 2.734 178.823 176.094 -0.009 0.000 1.039 142 V CA 1.645 63.940 62.300 -0.009 0.000 1.016 142 V CB -0.578 31.241 31.823 -0.007 0.000 0.650 142 V HN 0.182 nan 8.190 nan 0.000 0.449 143 M N 0.144 119.736 119.600 -0.012 0.000 2.202 143 M HA -0.186 4.293 4.480 -0.001 0.000 0.262 143 M C 2.314 178.604 176.300 -0.017 0.000 1.063 143 M CA 2.075 57.368 55.300 -0.012 0.000 1.097 143 M CB -0.633 31.957 32.600 -0.016 0.000 1.382 143 M HN 0.416 nan 8.290 nan 0.000 0.413 144 A N -0.331 122.476 122.820 -0.023 0.000 1.972 144 A HA -0.166 4.153 4.320 -0.001 0.000 0.219 144 A C 2.154 179.727 177.584 -0.017 0.000 1.169 144 A CA 1.261 53.282 52.037 -0.027 0.000 0.635 144 A CB -0.436 18.545 19.000 -0.032 0.000 0.810 144 A HN 0.437 nan 8.150 nan 0.000 0.446 145 Q N -0.014 119.779 119.800 -0.012 0.000 2.016 145 Q HA -0.113 4.227 4.340 -0.001 0.000 0.200 145 Q C 1.977 177.976 176.000 -0.002 0.000 0.978 145 Q CA 1.637 57.436 55.803 -0.006 0.000 0.833 145 Q CB -0.357 28.379 28.738 -0.004 0.000 0.895 145 Q HN 0.704 nan 8.270 nan 0.000 0.427 146 K N 0.306 120.705 120.400 -0.002 0.000 2.209 146 K HA -0.094 4.225 4.320 -0.001 0.000 0.204 146 K C 2.024 178.622 176.600 -0.004 0.000 1.048 146 K CA 0.913 57.200 56.287 -0.000 0.000 0.940 146 K CB -0.087 32.414 32.500 0.003 0.000 0.729 146 K HN 0.131 nan 8.250 nan 0.000 0.451 147 A N 1.049 123.865 122.820 -0.007 0.000 1.845 147 A HA -0.145 4.174 4.320 -0.001 0.000 0.215 147 A C 2.345 179.933 177.584 0.007 0.000 1.195 147 A CA 1.587 53.621 52.037 -0.006 0.000 0.616 147 A CB -0.794 18.197 19.000 -0.014 0.000 0.832 147 A HN 0.069 nan 8.150 nan 0.000 0.443 148 V N 0.309 120.225 119.914 0.004 0.000 2.469 148 V HA -0.279 3.841 4.120 -0.001 0.000 0.251 148 V C 2.494 178.601 176.094 0.021 0.000 1.064 148 V CA 2.325 64.632 62.300 0.011 0.000 1.066 148 V CB -0.816 31.009 31.823 0.004 0.000 0.667 148 V HN 0.770 nan 8.190 nan 0.000 0.461 149 E N -0.010 120.200 120.200 0.017 0.000 2.110 149 E HA -0.223 4.127 4.350 -0.001 0.000 0.193 149 E C 2.161 178.786 176.600 0.042 0.000 0.988 149 E CA 1.002 57.415 56.400 0.022 0.000 0.804 149 E CB 0.116 29.823 29.700 0.012 0.000 0.745 149 E HN 0.440 nan 8.360 nan 0.000 0.458 150 K N 0.075 120.501 120.400 0.043 0.000 2.137 150 K HA -0.005 4.315 4.320 -0.001 0.000 0.202 150 K C 2.180 178.898 176.600 0.197 0.000 1.052 150 K CA 0.571 56.910 56.287 0.087 0.000 0.961 150 K CB -0.378 32.095 32.500 -0.045 0.000 0.741 150 K HN 0.089 nan 8.250 nan 0.000 0.452 151 V N 2.109 122.097 119.914 0.123 0.000 2.469 151 V HA -0.215 3.904 4.120 -0.001 0.000 0.251 151 V C 2.459 178.609 176.094 0.092 0.000 1.064 151 V CA 1.691 64.064 62.300 0.121 0.000 1.066 151 V CB -0.453 31.411 31.823 0.068 0.000 0.667 151 V HN 0.348 nan 8.190 nan 0.000 0.461 152 K N -0.295 120.147 120.400 0.071 0.000 2.228 152 K HA -0.074 4.246 4.320 -0.001 0.000 0.202 152 K C 1.704 178.326 176.600 0.037 0.000 1.051 152 K CA 0.764 57.076 56.287 0.041 0.000 0.960 152 K CB -0.020 32.496 32.500 0.028 0.000 0.743 152 K HN 0.301 nan 8.250 nan 0.000 0.458 153 L N 0.143 121.417 121.223 0.085 0.000 2.622 153 L HA 0.113 4.453 4.340 -0.001 0.000 0.233 153 L C 1.354 178.185 176.870 -0.065 0.000 1.156 153 L CA 1.554 56.429 54.840 0.058 0.000 0.866 153 L CB 0.065 42.242 42.059 0.196 0.000 0.980 153 L HN 0.536 nan 8.230 nan 0.000 0.448 154 G N -2.375 106.400 108.800 -0.041 0.000 2.201 154 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.212 154 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.212 154 G C 0.317 175.116 174.900 -0.169 0.000 0.994 154 G CA -0.493 44.523 45.100 -0.142 0.000 0.644 154 G HN 0.144 nan 8.290 nan 0.000 0.508 155 F N 2.319 122.266 119.950 -0.004 0.000 2.543 155 F HA 0.409 4.936 4.527 -0.001 0.000 0.375 155 F C 1.491 177.302 175.800 0.019 0.000 1.075 155 F CA 0.558 58.568 58.000 0.016 0.000 1.225 155 F CB 1.021 40.039 39.000 0.030 0.000 1.099 155 F HN 0.246 nan 8.300 nan 0.000 0.561 156 D N -1.311 119.200 120.400 0.184 0.000 2.407 156 D HA 0.083 4.723 4.640 -0.001 0.000 0.208 156 D C -0.056 176.322 176.300 0.129 0.000 1.083 156 D CA 0.129 54.201 54.000 0.121 0.000 0.844 156 D CB 0.130 40.972 40.800 0.071 0.000 0.967 156 D HN 0.303 nan 8.370 nan 0.000 0.506 157 T N 0.539 115.197 114.554 0.175 0.000 2.879 157 T HA 0.539 4.889 4.350 -0.001 0.000 0.290 157 T C -0.765 174.003 174.700 0.113 0.000 0.993 157 T CA -0.643 61.535 62.100 0.130 0.000 0.975 157 T CB 1.662 70.602 68.868 0.120 0.000 0.981 157 T HN 0.014 nan 8.240 nan 0.000 0.439 158 L N 2.850 124.111 121.223 0.063 0.000 2.356 158 L HA 0.564 4.904 4.340 -0.001 0.000 0.277 158 L C 0.077 176.958 176.870 0.018 0.000 0.996 158 L CA -0.929 53.922 54.840 0.018 0.000 0.822 158 L CB 1.966 44.031 42.059 0.009 0.000 1.256 158 L HN 0.428 nan 8.230 nan 0.000 0.413 159 K N 4.675 125.079 120.400 0.006 0.000 2.267 159 K HA 0.485 4.805 4.320 -0.001 0.000 0.282 159 K C -0.779 175.833 176.600 0.021 0.000 1.078 159 K CA -0.378 55.920 56.287 0.017 0.000 0.903 159 K CB 0.553 33.063 32.500 0.016 0.000 1.111 159 K HN 0.537 nan 8.250 nan 0.000 0.475 160 I N 5.374 125.955 120.570 0.017 0.000 2.312 160 I HA 0.148 4.318 4.170 -0.001 0.000 0.291 160 I C 0.247 176.362 176.117 -0.003 0.000 1.031 160 I CA -0.708 60.598 61.300 0.011 0.000 1.293 160 I CB 0.983 38.989 38.000 0.010 0.000 1.403 160 I HN 0.335 nan 8.210 nan 0.000 0.484 161 K N 6.522 126.914 120.400 -0.013 0.000 2.276 161 K HA 0.526 4.845 4.320 -0.001 0.000 0.283 161 K C -0.280 176.280 176.600 -0.068 0.000 1.044 161 K CA -0.211 56.039 56.287 -0.062 0.000 0.944 161 K CB 1.881 34.313 32.500 -0.113 0.000 1.012 161 K HN 0.544 nan 8.250 nan 0.000 0.472 162 V N -2.250 117.608 119.914 -0.094 0.000 3.182 162 V HA 0.927 5.047 4.120 -0.001 0.000 0.308 162 V C 0.202 176.230 176.094 -0.110 0.000 1.240 162 V CA -0.300 61.975 62.300 -0.041 0.000 1.063 162 V CB 1.853 33.725 31.823 0.081 0.000 1.076 162 V HN 0.809 nan 8.190 nan 0.000 0.446 163 G N -0.011 108.795 108.800 0.010 0.000 2.325 163 G HA2 0.119 4.078 3.960 -0.001 0.000 0.214 163 G HA3 0.119 4.078 3.960 -0.001 0.000 0.214 163 G C 0.173 175.101 174.900 0.045 0.000 1.087 163 G CA 0.706 45.791 45.100 -0.025 0.000 0.811 163 G HN 1.944 nan 8.290 nan 0.000 0.486 164 T N -2.777 111.840 114.554 0.105 0.000 2.959 164 T HA 0.598 4.948 4.350 -0.001 0.000 0.254 164 T C 1.068 175.819 174.700 0.086 0.000 1.003 164 T CA 0.607 62.742 62.100 0.059 0.000 0.950 164 T CB 1.730 70.611 68.868 0.022 0.000 1.090 164 T HN 1.987 nan 8.240 nan 0.000 0.503 165 G N 1.613 110.501 108.800 0.147 0.000 2.158 165 G HA2 0.291 4.250 3.960 -0.001 0.000 0.238 165 G HA3 0.291 4.250 3.960 -0.001 0.000 0.238 165 G C 0.365 175.295 174.900 0.049 0.000 1.723 165 G CA -0.381 44.772 45.100 0.087 0.000 0.911 165 G HN 0.519 nan 8.290 nan 0.000 0.741 166 I N -0.415 120.104 120.570 -0.086 0.000 2.300 166 I HA -0.213 3.956 4.170 -0.001 0.000 0.252 166 I C 1.996 178.046 176.117 -0.111 0.000 1.119 166 I CA 2.130 63.292 61.300 -0.230 0.000 1.384 166 I CB -0.309 37.437 38.000 -0.423 0.000 1.062 166 I HN 0.518 nan 8.210 nan 0.000 0.426 167 E N 2.782 122.942 120.200 -0.066 0.000 2.023 167 E HA -0.153 4.197 4.350 -0.001 0.000 0.196 167 E C 2.420 179.006 176.600 -0.023 0.000 1.003 167 E CA 1.782 58.157 56.400 -0.042 0.000 0.809 167 E CB -0.752 28.931 29.700 -0.028 0.000 0.755 167 E HN 0.624 nan 8.360 nan 0.000 0.449 168 A N 1.414 124.232 122.820 -0.004 0.000 1.898 168 A HA -0.193 4.126 4.320 -0.001 0.000 0.216 168 A C 1.757 179.352 177.584 0.019 0.000 1.181 168 A CA 1.736 53.776 52.037 0.005 0.000 0.620 168 A CB -0.624 18.383 19.000 0.012 0.000 0.819 168 A HN 0.132 nan 8.150 nan 0.000 0.442 169 D N 0.308 120.744 120.400 0.060 0.000 2.104 169 D HA -0.157 4.483 4.640 -0.001 0.000 0.194 169 D C 1.862 178.198 176.300 0.060 0.000 0.994 169 D CA 1.395 55.464 54.000 0.116 0.000 0.830 169 D CB -0.405 40.578 40.800 0.305 0.000 0.959 169 D HN 0.526 nan 8.370 nan 0.000 0.452 170 I N 1.203 121.776 120.570 0.005 0.000 2.361 170 I HA -0.237 3.932 4.170 -0.001 0.000 0.251 170 I C 2.496 178.573 176.117 -0.067 0.000 1.133 170 I CA 0.825 62.105 61.300 -0.034 0.000 1.413 170 I CB -0.203 37.768 38.000 -0.048 0.000 1.073 170 I HN -0.080 nan 8.210 nan 0.000 0.424 171 A N 0.962 123.754 122.820 -0.047 0.000 1.933 171 A HA -0.183 4.137 4.320 -0.001 0.000 0.218 171 A C 2.398 179.938 177.584 -0.073 0.000 1.175 171 A CA 1.287 53.289 52.037 -0.057 0.000 0.628 171 A CB -0.471 18.509 19.000 -0.032 0.000 0.814 171 A HN 0.313 nan 8.150 nan 0.000 0.444 172 R N -0.633 119.838 120.500 -0.048 0.000 2.070 172 R HA -0.098 4.241 4.340 -0.001 0.000 0.233 172 R C 2.070 178.321 176.300 -0.083 0.000 1.137 172 R CA 1.579 57.651 56.100 -0.047 0.000 0.945 172 R CB -0.729 29.561 30.300 -0.015 0.000 0.845 172 R HN 0.382 nan 8.270 nan 0.000 0.430 173 V N 1.797 121.653 119.914 -0.096 0.000 2.287 173 V HA -0.283 3.837 4.120 -0.001 0.000 0.248 173 V C 2.206 178.120 176.094 -0.301 0.000 1.053 173 V CA 1.822 64.034 62.300 -0.147 0.000 1.027 173 V CB -0.470 31.285 31.823 -0.114 0.000 0.646 173 V HN 0.335 nan 8.190 nan 0.000 0.447 174 K N 0.314 120.458 120.400 -0.427 0.000 2.032 174 K HA -0.178 4.141 4.320 -0.001 0.000 0.209 174 K C 2.360 178.787 176.600 -0.288 0.000 1.048 174 K CA 1.596 57.525 56.287 -0.597 0.000 0.927 174 K CB -0.527 31.700 32.500 -0.456 0.000 0.712 174 K HN 0.472 nan 8.250 nan 0.000 0.441 175 A N 1.749 124.464 122.820 -0.174 0.000 1.865 175 A HA -0.192 4.128 4.320 -0.001 0.000 0.217 175 A C 2.186 179.709 177.584 -0.103 0.000 1.191 175 A CA 1.543 53.517 52.037 -0.105 0.000 0.623 175 A CB -0.738 18.219 19.000 -0.072 0.000 0.826 175 A HN 0.200 nan 8.150 nan 0.000 0.444 176 I N -1.083 119.422 120.570 -0.108 0.000 2.163 176 I HA -0.265 3.904 4.170 -0.001 0.000 0.243 176 I C 2.675 178.723 176.117 -0.115 0.000 1.085 176 I CA 1.845 63.092 61.300 -0.090 0.000 1.347 176 I CB -0.323 37.634 38.000 -0.072 0.000 1.044 176 I HN 0.304 nan 8.210 nan 0.000 0.408 177 R N 1.548 121.948 120.500 -0.165 0.000 2.120 177 R HA -0.179 4.160 4.340 -0.001 0.000 0.234 177 R C 1.885 178.045 176.300 -0.234 0.000 1.123 177 R CA 1.650 57.620 56.100 -0.217 0.000 0.975 177 R CB -0.388 29.781 30.300 -0.219 0.000 0.866 177 R HN 0.422 nan 8.270 nan 0.000 0.446 178 E N -0.849 119.259 120.200 -0.153 0.000 2.158 178 E HA 0.001 4.350 4.350 -0.001 0.000 0.191 178 E C 1.484 178.036 176.600 -0.079 0.000 0.982 178 E CA 0.993 57.334 56.400 -0.098 0.000 0.823 178 E CB -0.017 29.656 29.700 -0.046 0.000 0.766 178 E HN 0.441 nan 8.360 nan 0.000 0.468 179 A N 0.704 123.479 122.820 -0.075 0.000 2.238 179 A HA 0.034 4.354 4.320 -0.001 0.000 0.208 179 A C 1.872 179.428 177.584 -0.047 0.000 1.177 179 A CA 0.760 52.767 52.037 -0.049 0.000 0.804 179 A CB 0.020 18.996 19.000 -0.040 0.000 0.823 179 A HN 0.223 nan 8.150 nan 0.000 0.482 180 V N -5.726 114.145 119.914 -0.072 0.000 3.359 180 V HA 0.572 4.691 4.120 -0.001 0.000 0.270 180 V C 0.859 176.911 176.094 -0.070 0.000 1.583 180 V CA 0.392 62.660 62.300 -0.053 0.000 1.019 180 V CB -0.825 30.974 31.823 -0.040 0.000 0.831 180 V HN 1.638 nan 8.190 nan 0.000 0.426 181 G N 0.866 109.577 108.800 -0.148 0.000 2.814 181 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.677 181 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.677 181 G C -0.510 174.271 174.900 -0.199 0.000 1.429 181 G CA -0.058 44.935 45.100 -0.177 0.000 0.868 181 G HN 0.491 nan 8.290 nan 0.000 0.553 182 F N 0.796 120.779 119.950 0.055 0.000 2.707 182 F HA 0.172 4.698 4.527 -0.001 0.000 0.299 182 F C 1.874 177.700 175.800 0.045 0.000 1.259 182 F CA 0.780 58.812 58.000 0.055 0.000 1.437 182 F CB 0.155 39.184 39.000 0.048 0.000 1.071 182 F HN 0.442 nan 8.300 nan 0.000 0.518 183 D N -0.297 120.186 120.400 0.139 0.000 2.355 183 D HA 0.065 4.705 4.640 -0.001 0.000 0.206 183 D C 0.978 177.329 176.300 0.085 0.000 1.010 183 D CA 0.624 54.686 54.000 0.104 0.000 0.875 183 D CB 0.961 41.805 40.800 0.073 0.000 0.966 183 D HN 0.102 nan 8.370 nan 0.000 0.512 184 I N 1.495 122.107 120.570 0.071 0.000 2.488 184 I HA 0.180 4.349 4.170 -0.001 0.000 0.299 184 I C 0.692 176.857 176.117 0.080 0.000 0.984 184 I CA -0.677 60.663 61.300 0.067 0.000 1.250 184 I CB 1.374 39.403 38.000 0.047 0.000 1.389 184 I HN -0.382 nan 8.210 nan 0.000 0.488 185 K N 5.392 125.842 120.400 0.083 0.000 2.249 185 K HA 0.556 4.876 4.320 -0.001 0.000 0.280 185 K C -1.047 175.598 176.600 0.075 0.000 1.033 185 K CA -0.413 55.925 56.287 0.085 0.000 0.946 185 K CB 0.990 33.538 32.500 0.080 0.000 1.005 185 K HN 0.414 nan 8.250 nan 0.000 0.469 186 L N 5.188 126.458 121.223 0.078 0.000 2.372 186 L HA 0.465 4.805 4.340 -0.001 0.000 0.274 186 L C -0.296 176.614 176.870 0.068 0.000 0.988 186 L CA -0.888 53.990 54.840 0.063 0.000 0.833 186 L CB 1.541 43.633 42.059 0.056 0.000 1.236 186 L HN 0.588 nan 8.230 nan 0.000 0.410 187 R N 3.852 124.384 120.500 0.055 0.000 2.562 187 R HA 0.830 5.169 4.340 -0.001 0.000 0.298 187 R C -1.386 174.938 176.300 0.041 0.000 0.961 187 R CA -0.853 55.278 56.100 0.052 0.000 0.881 187 R CB 1.744 32.070 30.300 0.044 0.000 1.159 187 R HN 0.457 nan 8.270 nan 0.000 0.450 188 L N 1.475 122.724 121.223 0.043 0.000 2.344 188 L HA 0.485 4.824 4.340 -0.001 0.000 0.272 188 L C -0.512 176.340 176.870 -0.029 0.000 1.035 188 L CA -0.961 53.893 54.840 0.023 0.000 0.807 188 L CB 1.598 43.700 42.059 0.071 0.000 1.237 188 L HN 0.688 nan 8.230 nan 0.000 0.442 189 D N 0.779 121.133 120.400 -0.077 0.000 2.602 189 D HA 0.419 5.058 4.640 -0.001 0.000 0.245 189 D C -0.024 176.138 176.300 -0.231 0.000 1.325 189 D CA -0.365 53.562 54.000 -0.122 0.000 0.952 189 D CB 2.215 42.981 40.800 -0.056 0.000 1.317 189 D HN 0.575 nan 8.370 nan 0.000 0.577 190 A N 3.461 126.038 122.820 -0.405 0.000 2.267 190 A HA 0.149 4.468 4.320 -0.001 0.000 0.213 190 A C 0.778 178.123 177.584 -0.399 0.000 1.192 190 A CA 0.001 51.673 52.037 -0.609 0.000 0.851 190 A CB -0.518 17.654 19.000 -1.379 0.000 0.881 190 A HN 0.733 nan 8.150 nan 0.000 0.494 191 N N 0.012 118.563 118.700 -0.248 0.000 2.705 191 N HA -0.252 4.488 4.740 -0.001 0.000 0.255 191 N C -0.017 175.406 175.510 -0.145 0.000 1.008 191 N CA 0.951 53.913 53.050 -0.146 0.000 0.742 191 N CB -1.450 36.967 38.487 -0.118 0.000 0.906 191 N HN 0.679 nan 8.380 nan 0.000 0.541 192 Q N -4.365 115.340 119.800 -0.158 0.000 2.460 192 Q HA -0.333 4.007 4.340 -0.001 0.000 0.248 192 Q C 1.149 177.083 176.000 -0.110 0.000 0.847 192 Q CA 0.983 56.724 55.803 -0.103 0.000 1.214 192 Q CB -1.652 27.060 28.738 -0.042 0.000 1.523 192 Q HN 0.691 nan 8.270 nan 0.000 0.602 193 A N -0.479 122.209 122.820 -0.220 0.000 2.016 193 A HA -0.031 4.289 4.320 -0.001 0.000 0.217 193 A C 0.428 178.066 177.584 0.090 0.000 1.162 193 A CA 0.677 52.636 52.037 -0.129 0.000 0.662 193 A CB 0.047 18.925 19.000 -0.202 0.000 0.812 193 A HN 0.401 nan 8.150 nan 0.000 0.450 194 W N 0.546 121.847 121.300 0.001 0.000 2.436 194 W HA 0.493 5.153 4.660 -0.001 0.000 0.347 194 W C 0.574 177.097 176.519 0.008 0.000 1.136 194 W CA -0.632 56.716 57.345 0.006 0.000 1.286 194 W CB -0.180 29.290 29.460 0.016 0.000 1.253 194 W HN 0.176 nan 8.180 nan 0.000 0.617 195 T N -1.410 113.291 114.554 0.245 0.000 2.849 195 T HA 0.212 4.562 4.350 -0.001 0.000 0.284 195 T C -1.782 173.004 174.700 0.143 0.000 1.004 195 T CA -1.352 60.822 62.100 0.123 0.000 1.021 195 T CB 1.633 70.533 68.868 0.053 0.000 1.013 195 T HN 0.012 nan 8.240 nan 0.000 0.527 196 P HA -0.052 nan 4.420 nan 0.000 0.215 196 P C 1.386 178.802 177.300 0.193 0.000 1.153 196 P CA 1.282 64.463 63.100 0.136 0.000 0.853 196 P CB 0.089 31.767 31.700 -0.036 0.000 0.788 197 K N -1.044 119.398 120.400 0.070 0.000 2.155 197 K HA -0.088 4.231 4.320 -0.001 0.000 0.203 197 K C 1.610 178.243 176.600 0.055 0.000 1.052 197 K CA 1.043 57.399 56.287 0.115 0.000 0.948 197 K CB -0.383 32.134 32.500 0.029 0.000 0.728 197 K HN 0.088 nan 8.250 nan 0.000 0.448 198 D N 0.833 121.239 120.400 0.010 0.000 2.144 198 D HA -0.089 4.551 4.640 -0.001 0.000 0.200 198 D C 1.803 177.980 176.300 -0.205 0.000 0.978 198 D CA 1.020 54.955 54.000 -0.107 0.000 0.833 198 D CB -0.051 40.678 40.800 -0.117 0.000 0.961 198 D HN 0.152 nan 8.370 nan 0.000 0.470 199 A N 0.571 123.397 122.820 0.010 0.000 1.883 199 A HA -0.164 4.155 4.320 -0.001 0.000 0.217 199 A C 2.532 180.139 177.584 0.037 0.000 1.186 199 A CA 1.509 53.633 52.037 0.145 0.000 0.624 199 A CB -0.851 18.425 19.000 0.461 0.000 0.822 199 A HN 0.149 nan 8.150 nan 0.000 0.444 200 V N 0.336 120.302 119.914 0.087 0.000 2.332 200 V HA -0.292 3.828 4.120 -0.001 0.000 0.248 200 V C 2.540 178.629 176.094 -0.010 0.000 1.055 200 V CA 2.450 64.783 62.300 0.055 0.000 1.038 200 V CB -0.722 31.155 31.823 0.090 0.000 0.651 200 V HN 0.685 nan 8.190 nan 0.000 0.450 201 K N 0.243 120.614 120.400 -0.048 0.000 2.026 201 K HA -0.180 4.139 4.320 -0.001 0.000 0.208 201 K C 2.261 178.788 176.600 -0.121 0.000 1.048 201 K CA 1.583 57.825 56.287 -0.076 0.000 0.929 201 K CB -0.373 32.072 32.500 -0.093 0.000 0.713 201 K HN 0.407 nan 8.250 nan 0.000 0.439 202 A N 1.579 124.249 122.820 -0.251 0.000 1.865 202 A HA -0.176 4.144 4.320 -0.001 0.000 0.217 202 A C 2.131 179.645 177.584 -0.117 0.000 1.191 202 A CA 1.776 53.629 52.037 -0.307 0.000 0.623 202 A CB -0.736 17.793 19.000 -0.784 0.000 0.826 202 A HN 0.376 nan 8.150 nan 0.000 0.444 203 I N -0.465 120.073 120.570 -0.053 0.000 2.208 203 I HA -0.357 3.813 4.170 -0.001 0.000 0.245 203 I C 2.800 178.945 176.117 0.047 0.000 1.097 203 I CA 1.804 63.138 61.300 0.057 0.000 1.363 203 I CB -0.512 37.544 38.000 0.094 0.000 1.051 203 I HN 0.477 nan 8.210 nan 0.000 0.413 204 Q N 0.431 120.240 119.800 0.016 0.000 2.167 204 Q HA -0.144 4.196 4.340 -0.001 0.000 0.202 204 Q C 2.469 178.485 176.000 0.027 0.000 0.970 204 Q CA 1.488 57.300 55.803 0.016 0.000 0.855 204 Q CB -0.228 28.509 28.738 -0.001 0.000 0.911 204 Q HN 0.587 nan 8.270 nan 0.000 0.438 205 A N 0.675 123.510 122.820 0.024 0.000 1.902 205 A HA -0.132 4.188 4.320 -0.001 0.000 0.217 205 A C 1.638 179.313 177.584 0.151 0.000 1.181 205 A CA 1.097 53.167 52.037 0.054 0.000 0.623 205 A CB -0.216 18.796 19.000 0.020 0.000 0.818 205 A HN 0.235 nan 8.150 nan 0.000 0.443 206 L N -0.067 121.264 121.223 0.180 0.000 2.660 206 L HA 0.234 4.574 4.340 -0.001 0.000 0.238 206 L C 2.318 179.349 176.870 0.268 0.000 1.161 206 L CA 0.595 55.652 54.840 0.361 0.000 0.937 206 L CB -1.353 40.852 42.059 0.243 0.000 1.122 206 L HN 0.378 nan 8.230 nan 0.000 0.435 207 A N 1.382 124.273 122.820 0.118 0.000 1.859 207 A HA -0.296 4.024 4.320 -0.001 0.000 0.218 207 A C 1.676 179.264 177.584 0.007 0.000 1.242 207 A CA 2.201 54.266 52.037 0.046 0.000 0.661 207 A CB -1.039 17.962 19.000 0.000 0.000 0.842 207 A HN 0.590 nan 8.150 nan 0.000 0.455 208 D N -2.347 117.980 120.400 -0.121 0.000 2.370 208 D HA -0.033 4.607 4.640 -0.001 0.000 0.256 208 D C 0.339 176.533 176.300 -0.177 0.000 1.197 208 D CA 0.411 54.293 54.000 -0.197 0.000 0.922 208 D CB -0.544 40.096 40.800 -0.267 0.000 0.911 208 D HN 0.532 nan 8.370 nan 0.000 0.517 209 Y N 0.109 120.530 120.300 0.201 0.000 2.555 209 Y HA 0.225 4.774 4.550 -0.001 0.000 0.259 209 Y C 0.763 176.865 175.900 0.337 0.000 1.179 209 Y CA -0.652 57.640 58.100 0.319 0.000 1.230 209 Y CB -0.367 38.188 38.460 0.158 0.000 1.146 209 Y HN 0.071 nan 8.280 nan 0.000 0.526 210 Q N 1.435 121.435 119.800 0.334 0.000 2.437 210 Q HA -0.196 4.143 4.340 -0.001 0.000 0.354 210 Q C -1.008 175.122 176.000 0.217 0.000 1.402 210 Q CA -0.122 55.825 55.803 0.241 0.000 1.020 210 Q CB -0.922 27.993 28.738 0.295 0.000 1.220 210 Q HN 0.228 nan 8.270 nan 0.000 0.368 211 I N 1.948 122.627 120.570 0.182 0.000 2.416 211 I HA -0.020 4.150 4.170 -0.001 0.000 0.288 211 I C 1.643 177.827 176.117 0.112 0.000 1.051 211 I CA 0.589 61.977 61.300 0.147 0.000 1.375 211 I CB 1.083 39.170 38.000 0.146 0.000 1.407 211 I HN 0.567 nan 8.210 nan 0.000 0.516 212 E N 6.460 126.718 120.200 0.098 0.000 2.028 212 E HA -0.127 4.223 4.350 -0.001 0.000 0.191 212 E C -0.314 176.327 176.600 0.068 0.000 0.988 212 E CA 1.238 57.685 56.400 0.078 0.000 0.799 212 E CB 0.388 30.130 29.700 0.071 0.000 0.755 212 E HN 0.577 nan 8.360 nan 0.000 0.447 213 L N -3.239 118.026 121.223 0.069 0.000 2.775 213 L HA 0.521 4.861 4.340 -0.001 0.000 0.263 213 L C -1.341 175.569 176.870 0.067 0.000 1.017 213 L CA -1.163 53.715 54.840 0.063 0.000 0.891 213 L CB 1.845 43.933 42.059 0.048 0.000 1.482 213 L HN -0.285 nan 8.230 nan 0.000 0.410 214 V N 0.335 120.289 119.914 0.067 0.000 2.487 214 V HA 0.561 4.681 4.120 -0.001 0.000 0.298 214 V C -0.388 175.720 176.094 0.024 0.000 1.028 214 V CA -0.346 61.991 62.300 0.062 0.000 0.860 214 V CB 1.407 33.304 31.823 0.124 0.000 0.991 214 V HN 0.872 nan 8.190 nan 0.000 0.427 215 E N 2.831 123.020 120.200 -0.017 0.000 2.197 215 E HA 0.352 4.702 4.350 -0.001 0.000 0.281 215 E C -0.146 176.414 176.600 -0.067 0.000 0.995 215 E CA -0.723 55.661 56.400 -0.026 0.000 0.808 215 E CB 0.894 30.581 29.700 -0.021 0.000 1.093 215 E HN 0.654 nan 8.360 nan 0.000 0.394 216 Q N 3.727 123.508 119.800 -0.032 0.000 2.417 216 Q HA -0.168 4.172 4.340 -0.001 0.000 0.368 216 Q C -1.936 174.003 176.000 -0.102 0.000 1.359 216 Q CA 0.629 56.409 55.803 -0.039 0.000 1.122 216 Q CB -0.178 28.545 28.738 -0.025 0.000 1.295 216 Q HN 0.457 nan 8.270 nan 0.000 0.337 217 P HA -0.074 nan 4.420 nan 0.000 0.223 217 P C 0.372 177.661 177.300 -0.019 0.000 1.151 217 P CA 1.423 64.461 63.100 -0.104 0.000 0.787 217 P CB 0.133 31.912 31.700 0.133 0.000 0.788 218 V N -4.675 115.252 119.914 0.022 0.000 3.155 218 V HA 0.543 4.662 4.120 -0.001 0.000 0.313 218 V C -0.040 176.061 176.094 0.012 0.000 1.162 218 V CA -1.704 60.622 62.300 0.044 0.000 1.048 218 V CB 1.559 33.429 31.823 0.078 0.000 1.092 218 V HN -0.346 nan 8.190 nan 0.000 0.447 219 K N 1.595 122.004 120.400 0.014 0.000 2.561 219 K HA -0.010 4.309 4.320 -0.001 0.000 0.280 219 K C 1.628 178.229 176.600 0.002 0.000 0.975 219 K CA 0.886 57.176 56.287 0.003 0.000 1.024 219 K CB 0.428 32.929 32.500 0.002 0.000 0.883 219 K HN 0.931 nan 8.250 nan 0.000 0.496 220 R N 2.374 122.874 120.500 -0.001 0.000 2.127 220 R HA -0.117 4.222 4.340 -0.001 0.000 0.238 220 R C 0.982 177.260 176.300 -0.037 0.000 1.134 220 R CA 1.065 57.160 56.100 -0.009 0.000 0.975 220 R CB 0.006 30.302 30.300 -0.008 0.000 0.865 220 R HN 0.318 nan 8.270 nan 0.000 0.447 221 R N 0.743 121.218 120.500 -0.042 0.000 2.317 221 R HA 0.038 4.378 4.340 -0.001 0.000 0.208 221 R C -0.099 176.183 176.300 -0.029 0.000 0.914 221 R CA 0.318 56.388 56.100 -0.051 0.000 1.060 221 R CB -0.168 30.098 30.300 -0.057 0.000 1.015 221 R HN 0.239 nan 8.270 nan 0.000 0.498 222 D N 1.301 121.693 120.400 -0.013 0.000 2.741 222 D HA 0.091 4.731 4.640 -0.001 0.000 0.233 222 D C 1.220 177.527 176.300 0.011 0.000 1.160 222 D CA -0.045 53.953 54.000 -0.002 0.000 1.003 222 D CB -0.046 40.757 40.800 0.004 0.000 1.064 222 D HN 0.005 nan 8.370 nan 0.000 0.503 223 L N 0.667 121.894 121.223 0.006 0.000 2.131 223 L HA -0.094 4.245 4.340 -0.001 0.000 0.210 223 L C 2.024 178.914 176.870 0.034 0.000 1.092 223 L CA 0.806 55.656 54.840 0.017 0.000 0.759 223 L CB -0.169 41.893 42.059 0.005 0.000 0.903 223 L HN 0.250 nan 8.230 nan 0.000 0.435 224 E N 0.593 120.810 120.200 0.029 0.000 2.051 224 E HA -0.149 4.201 4.350 -0.001 0.000 0.192 224 E C 2.232 178.878 176.600 0.076 0.000 0.991 224 E CA 1.400 57.826 56.400 0.043 0.000 0.799 224 E CB -0.350 29.362 29.700 0.019 0.000 0.748 224 E HN 0.413 nan 8.360 nan 0.000 0.449 225 G N 0.374 109.205 108.800 0.052 0.000 2.422 225 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.218 225 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.218 225 G C 1.471 176.463 174.900 0.154 0.000 1.140 225 G CA 0.655 45.800 45.100 0.075 0.000 0.775 225 G HN 0.191 nan 8.290 nan 0.000 0.545 226 L N 0.793 122.079 121.223 0.106 0.000 2.027 226 L HA 0.109 4.448 4.340 -0.001 0.000 0.206 226 L C 2.650 179.585 176.870 0.109 0.000 1.074 226 L CA 2.330 57.230 54.840 0.101 0.000 0.745 226 L CB -0.547 41.550 42.059 0.063 0.000 0.898 226 L HN 0.249 nan 8.230 nan 0.000 0.433 227 K N -1.899 118.560 120.400 0.099 0.000 2.147 227 K HA -0.273 4.046 4.320 -0.001 0.000 0.205 227 K C 2.272 178.934 176.600 0.103 0.000 1.049 227 K CA 1.664 58.001 56.287 0.082 0.000 0.936 227 K CB -0.436 32.105 32.500 0.069 0.000 0.722 227 K HN 0.417 nan 8.250 nan 0.000 0.446 228 Y N 1.112 121.427 120.300 0.025 0.000 2.097 228 Y HA -0.283 4.266 4.550 -0.001 0.000 0.282 228 Y C 1.879 177.799 175.900 0.034 0.000 1.152 228 Y CA 1.810 59.926 58.100 0.026 0.000 1.136 228 Y CB -0.448 38.028 38.460 0.027 0.000 0.975 228 Y HN -0.158 nan 8.280 nan 0.000 0.498 229 V N -0.155 119.851 119.914 0.154 0.000 2.255 229 V HA -0.389 3.730 4.120 -0.001 0.000 0.247 229 V C 2.298 178.383 176.094 -0.014 0.000 1.051 229 V CA 2.592 64.934 62.300 0.070 0.000 1.018 229 V CB -1.307 30.612 31.823 0.160 0.000 0.641 229 V HN 0.529 nan 8.190 nan 0.000 0.445 230 T N 0.565 115.129 114.554 0.016 0.000 2.759 230 T HA -0.177 4.172 4.350 -0.001 0.000 0.269 230 T C 1.862 176.541 174.700 -0.035 0.000 1.042 230 T CA 1.948 64.049 62.100 0.003 0.000 1.140 230 T CB -0.348 68.531 68.868 0.019 0.000 0.864 230 T HN 0.728 nan 8.240 nan 0.000 0.455 231 S N 0.285 115.942 115.700 -0.072 0.000 2.593 231 S HA 0.122 4.591 4.470 -0.001 0.000 0.217 231 S C 1.689 176.196 174.600 -0.156 0.000 0.966 231 S CA -0.071 58.073 58.200 -0.093 0.000 0.914 231 S CB 0.004 63.158 63.200 -0.076 0.000 0.776 231 S HN 0.256 nan 8.310 nan 0.000 0.523 232 Q N 0.984 120.651 119.800 -0.221 0.000 2.352 232 Q HA 0.302 4.641 4.340 -0.001 0.000 0.212 232 Q C 0.592 176.518 176.000 -0.124 0.000 0.888 232 Q CA 0.330 55.983 55.803 -0.250 0.000 0.934 232 Q CB 1.200 29.665 28.738 -0.456 0.000 1.093 232 Q HN 0.687 nan 8.270 nan 0.000 0.523 233 V N -2.407 117.462 119.914 -0.074 0.000 3.078 233 V HA 0.470 4.590 4.120 -0.001 0.000 0.311 233 V C 0.516 176.601 176.094 -0.015 0.000 1.138 233 V CA -0.958 61.324 62.300 -0.030 0.000 1.007 233 V CB 1.997 33.819 31.823 -0.000 0.000 1.045 233 V HN -0.055 nan 8.190 nan 0.000 0.432 234 N N 0.717 119.414 118.700 -0.005 0.000 2.446 234 N HA -0.013 4.727 4.740 -0.001 0.000 0.179 234 N C 0.606 176.125 175.510 0.015 0.000 1.054 234 N CA 0.593 53.643 53.050 0.001 0.000 0.905 234 N CB 0.207 38.694 38.487 -0.000 0.000 0.973 234 N HN 0.876 nan 8.380 nan 0.000 0.448 235 T N 1.067 115.636 114.554 0.026 0.000 2.940 235 T HA 0.016 4.366 4.350 -0.001 0.000 0.309 235 T C 0.017 174.741 174.700 0.040 0.000 1.056 235 T CA 0.326 62.451 62.100 0.042 0.000 1.137 235 T CB 0.824 69.730 68.868 0.062 0.000 0.976 235 T HN 0.042 nan 8.240 nan 0.000 0.547 236 T N 4.945 119.524 114.554 0.042 0.000 2.853 236 T HA 0.224 4.574 4.350 -0.001 0.000 0.298 236 T C 0.249 174.975 174.700 0.044 0.000 0.978 236 T CA -0.304 61.819 62.100 0.037 0.000 1.152 236 T CB -0.059 68.830 68.868 0.036 0.000 0.914 236 T HN 0.254 nan 8.240 nan 0.000 0.539 237 I N 4.001 124.594 120.570 0.039 0.000 2.404 237 I HA 0.436 4.606 4.170 -0.001 0.000 0.293 237 I C 0.043 176.182 176.117 0.035 0.000 0.992 237 I CA -0.822 60.505 61.300 0.044 0.000 1.149 237 I CB 1.471 39.500 38.000 0.048 0.000 1.315 237 I HN 0.627 nan 8.210 nan 0.000 0.446 238 M N 4.993 124.613 119.600 0.032 0.000 2.456 238 M HA 0.739 5.219 4.480 -0.001 0.000 0.324 238 M C -0.921 175.395 176.300 0.027 0.000 1.124 238 M CA -0.552 54.764 55.300 0.027 0.000 0.959 238 M CB 2.186 34.800 32.600 0.023 0.000 1.692 238 M HN 0.697 nan 8.290 nan 0.000 0.444 239 A N 2.769 125.608 122.820 0.032 0.000 2.306 239 A HA 0.506 4.825 4.320 -0.001 0.000 0.314 239 A C -0.577 177.036 177.584 0.049 0.000 1.164 239 A CA -0.444 51.617 52.037 0.040 0.000 0.822 239 A CB 1.000 20.026 19.000 0.044 0.000 1.130 239 A HN 0.955 nan 8.150 nan 0.000 0.496 240 D N 0.265 120.703 120.400 0.063 0.000 3.054 240 D HA 0.032 4.671 4.640 -0.001 0.000 0.209 240 D C 1.205 177.598 176.300 0.154 0.000 1.527 240 D CA 0.440 54.489 54.000 0.081 0.000 1.427 240 D CB -0.193 40.640 40.800 0.056 0.000 1.059 240 D HN 0.453 nan 8.370 nan 0.000 0.243 241 E N 0.222 120.525 120.200 0.172 0.000 2.333 241 E HA -0.010 4.339 4.350 -0.001 0.000 0.198 241 E C 1.860 178.600 176.600 0.234 0.000 1.007 241 E CA 0.773 57.359 56.400 0.310 0.000 0.845 241 E CB -0.038 29.798 29.700 0.226 0.000 0.766 241 E HN 0.038 nan 8.360 nan 0.000 0.507 242 S N -0.633 115.139 115.700 0.120 0.000 2.481 242 S HA -0.021 4.448 4.470 -0.001 0.000 0.231 242 S C 0.508 175.146 174.600 0.064 0.000 0.996 242 S CA 0.216 58.441 58.200 0.042 0.000 0.942 242 S CB 0.066 63.285 63.200 0.031 0.000 0.768 242 S HN 0.339 nan 8.310 nan 0.000 0.520 243 C N 1.494 120.899 119.300 0.175 0.000 2.386 243 C HA 0.578 5.037 4.460 -0.001 0.000 0.318 243 C C 0.621 175.843 174.990 0.387 0.000 1.128 243 C CA -0.924 58.211 59.018 0.196 0.000 1.438 243 C CB -1.386 26.425 27.740 0.117 0.000 1.987 243 C HN 0.364 nan 8.230 nan 0.000 0.426 244 F N 2.344 122.322 119.950 0.047 0.000 2.222 244 F HA 0.213 4.739 4.527 -0.001 0.000 0.285 244 F C 1.410 177.250 175.800 0.067 0.000 1.068 244 F CA 0.902 58.947 58.000 0.075 0.000 1.265 244 F CB -0.381 38.691 39.000 0.120 0.000 1.087 244 F HN 0.613 nan 8.300 nan 0.000 0.511 245 D N -1.353 119.215 120.400 0.279 0.000 2.650 245 D HA 0.478 5.118 4.640 -0.001 0.000 0.255 245 D C 1.099 177.455 176.300 0.094 0.000 1.135 245 D CA -0.112 53.984 54.000 0.160 0.000 1.099 245 D CB 0.078 40.978 40.800 0.168 0.000 1.273 245 D HN 0.028 nan 8.370 nan 0.000 0.628 246 A N -0.802 122.053 122.820 0.058 0.000 1.933 246 A HA -0.219 4.100 4.320 -0.001 0.000 0.218 246 A C 2.034 179.637 177.584 0.031 0.000 1.175 246 A CA 1.736 53.789 52.037 0.028 0.000 0.628 246 A CB -1.010 17.992 19.000 0.003 0.000 0.814 246 A HN 0.599 nan 8.150 nan 0.000 0.444 247 Q N -0.407 119.417 119.800 0.040 0.000 2.084 247 Q HA -0.175 4.165 4.340 -0.001 0.000 0.202 247 Q C 1.502 177.518 176.000 0.026 0.000 0.978 247 Q CA 1.473 57.294 55.803 0.030 0.000 0.844 247 Q CB -0.187 28.571 28.738 0.032 0.000 0.898 247 Q HN 0.598 nan 8.270 nan 0.000 0.426 248 D N 0.444 120.867 120.400 0.039 0.000 2.097 248 D HA -0.151 4.488 4.640 -0.001 0.000 0.195 248 D C 1.816 178.134 176.300 0.030 0.000 0.989 248 D CA 1.387 55.405 54.000 0.030 0.000 0.827 248 D CB -0.272 40.561 40.800 0.055 0.000 0.966 248 D HN 0.261 nan 8.370 nan 0.000 0.456 249 A N 0.911 123.754 122.820 0.038 0.000 1.908 249 A HA -0.185 4.134 4.320 -0.001 0.000 0.218 249 A C 2.191 179.785 177.584 0.017 0.000 1.181 249 A CA 1.255 53.309 52.037 0.028 0.000 0.627 249 A CB -0.796 18.219 19.000 0.024 0.000 0.818 249 A HN 0.248 nan 8.150 nan 0.000 0.445 250 L N 0.077 121.308 121.223 0.014 0.000 2.046 250 L HA -0.150 4.190 4.340 -0.001 0.000 0.208 250 L C 2.333 179.207 176.870 0.008 0.000 1.077 250 L CA 2.721 57.566 54.840 0.008 0.000 0.747 250 L CB -0.668 41.395 42.059 0.007 0.000 0.896 250 L HN 0.634 nan 8.230 nan 0.000 0.432 251 E N -0.671 119.533 120.200 0.007 0.000 2.077 251 E HA -0.227 4.122 4.350 -0.001 0.000 0.193 251 E C 2.200 178.804 176.600 0.007 0.000 0.989 251 E CA 1.447 57.849 56.400 0.004 0.000 0.800 251 E CB -0.207 29.492 29.700 -0.002 0.000 0.746 251 E HN 0.604 nan 8.360 nan 0.000 0.452 252 L N 0.732 121.961 121.223 0.010 0.000 2.093 252 L HA -0.135 4.205 4.340 -0.001 0.000 0.208 252 L C 2.758 179.635 176.870 0.013 0.000 1.085 252 L CA 1.116 55.964 54.840 0.014 0.000 0.755 252 L CB -0.564 41.507 42.059 0.019 0.000 0.904 252 L HN 0.238 nan 8.230 nan 0.000 0.435 253 V N -2.781 117.139 119.914 0.010 0.000 2.427 253 V HA -0.197 3.922 4.120 -0.001 0.000 0.248 253 V C 2.329 178.427 176.094 0.007 0.000 1.051 253 V CA 1.292 63.597 62.300 0.008 0.000 1.048 253 V CB -0.674 31.152 31.823 0.005 0.000 0.666 253 V HN 0.361 nan 8.190 nan 0.000 0.456 254 K N 0.824 121.228 120.400 0.007 0.000 2.057 254 K HA -0.106 4.214 4.320 -0.001 0.000 0.207 254 K C 2.196 178.800 176.600 0.007 0.000 1.049 254 K CA 1.957 58.247 56.287 0.006 0.000 0.931 254 K CB -0.257 32.246 32.500 0.005 0.000 0.714 254 K HN 0.482 nan 8.250 nan 0.000 0.440 255 K N -0.324 120.082 120.400 0.009 0.000 2.459 255 K HA 0.037 4.356 4.320 -0.001 0.000 0.193 255 K C 0.696 177.304 176.600 0.014 0.000 1.030 255 K CA 0.469 56.763 56.287 0.012 0.000 1.026 255 K CB 0.434 32.942 32.500 0.013 0.000 0.809 255 K HN 0.331 nan 8.250 nan 0.000 0.504 256 G N 1.987 110.795 108.800 0.013 0.000 2.305 256 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.287 256 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.287 256 G C 0.665 175.575 174.900 0.017 0.000 1.036 256 G CA 0.785 45.893 45.100 0.013 0.000 0.887 256 G HN 0.284 nan 8.290 nan 0.000 0.505 257 T N -1.512 113.054 114.554 0.020 0.000 2.788 257 T HA 0.188 4.538 4.350 -0.001 0.000 0.268 257 T C 1.504 176.222 174.700 0.029 0.000 1.044 257 T CA 1.847 63.963 62.100 0.027 0.000 1.139 257 T CB -0.104 68.779 68.868 0.026 0.000 0.867 257 T HN 1.573 nan 8.240 nan 0.000 0.454 258 V N -1.901 118.028 119.914 0.025 0.000 3.103 258 V HA 0.543 4.662 4.120 -0.001 0.000 0.311 258 V C -0.550 175.556 176.094 0.020 0.000 1.322 258 V CA -0.940 61.375 62.300 0.026 0.000 1.063 258 V CB 1.900 33.741 31.823 0.030 0.000 1.090 258 V HN -0.141 nan 8.190 nan 0.000 0.462 259 D N -0.325 120.087 120.400 0.021 0.000 2.380 259 D HA 0.302 4.941 4.640 -0.001 0.000 0.212 259 D C 0.191 176.501 176.300 0.016 0.000 1.021 259 D CA 1.017 55.027 54.000 0.017 0.000 0.884 259 D CB 1.663 42.474 40.800 0.018 0.000 1.001 259 D HN 0.362 nan 8.370 nan 0.000 0.506 260 V N 1.519 121.445 119.914 0.019 0.000 3.087 260 V HA 0.315 4.434 4.120 -0.001 0.000 0.306 260 V C -1.023 175.083 176.094 0.020 0.000 1.187 260 V CA -0.843 61.468 62.300 0.018 0.000 0.999 260 V CB 3.337 35.172 31.823 0.019 0.000 1.049 260 V HN -0.102 nan 8.190 nan 0.000 0.431 261 I N 3.095 123.676 120.570 0.018 0.000 2.465 261 I HA 0.405 4.575 4.170 -0.001 0.000 0.291 261 I C -0.203 175.926 176.117 0.020 0.000 1.014 261 I CA -0.551 60.763 61.300 0.023 0.000 1.093 261 I CB 1.902 39.916 38.000 0.023 0.000 1.267 261 I HN 0.664 nan 8.210 nan 0.000 0.431 262 N N 7.302 126.017 118.700 0.025 0.000 2.419 262 N HA 0.361 5.101 4.740 -0.001 0.000 0.264 262 N C -0.969 174.549 175.510 0.013 0.000 1.031 262 N CA -0.164 52.896 53.050 0.016 0.000 0.951 262 N CB 0.879 39.377 38.487 0.019 0.000 1.101 262 N HN 0.466 nan 8.380 nan 0.000 0.488 263 I N 2.908 123.478 120.570 -0.001 0.000 2.359 263 I HA 0.286 4.455 4.170 -0.001 0.000 0.294 263 I C 0.259 176.359 176.117 -0.028 0.000 0.987 263 I CA -0.560 60.734 61.300 -0.009 0.000 1.225 263 I CB 1.238 39.229 38.000 -0.014 0.000 1.366 263 I HN 0.227 nan 8.210 nan 0.000 0.466 264 K N 6.001 126.376 120.400 -0.043 0.000 2.426 264 K HA 0.426 4.746 4.320 -0.001 0.000 0.254 264 K C 0.494 177.052 176.600 -0.070 0.000 0.936 264 K CA -0.670 55.578 56.287 -0.066 0.000 0.801 264 K CB 2.500 34.944 32.500 -0.094 0.000 1.139 264 K HN 0.553 nan 8.250 nan 0.000 0.424 265 L N 1.947 123.134 121.223 -0.061 0.000 2.127 265 L HA -0.177 4.163 4.340 -0.001 0.000 0.211 265 L C 1.788 178.622 176.870 -0.059 0.000 1.089 265 L CA 1.121 55.932 54.840 -0.049 0.000 0.757 265 L CB -0.221 41.813 42.059 -0.042 0.000 0.899 265 L HN 0.689 nan 8.230 nan 0.000 0.434 266 M N -0.713 118.834 119.600 -0.087 0.000 2.476 266 M HA -0.104 4.375 4.480 -0.001 0.000 0.262 266 M C 1.939 178.135 176.300 -0.174 0.000 1.079 266 M CA 1.373 56.605 55.300 -0.114 0.000 1.104 266 M CB -0.712 31.816 32.600 -0.120 0.000 1.409 266 M HN 0.155 nan 8.290 nan 0.000 0.467 267 K N -0.377 119.903 120.400 -0.200 0.000 2.128 267 K HA -0.025 4.295 4.320 -0.001 0.000 0.202 267 K C 1.997 178.511 176.600 -0.144 0.000 1.050 267 K CA 1.232 57.315 56.287 -0.340 0.000 0.966 267 K CB 0.212 32.481 32.500 -0.385 0.000 0.759 267 K HN 0.510 nan 8.250 nan 0.000 0.454 268 C N -1.690 117.583 119.300 -0.045 0.000 2.634 268 C HA 0.446 4.906 4.460 -0.001 0.000 0.268 268 C C 1.322 176.347 174.990 0.060 0.000 1.322 268 C CA -0.058 58.984 59.018 0.040 0.000 1.737 268 C CB -0.342 27.415 27.740 0.028 0.000 1.976 268 C HN 0.537 nan 8.230 nan 0.000 0.547 269 G N -0.045 108.776 108.800 0.035 0.000 2.173 269 G HA2 0.442 4.402 3.960 -0.001 0.000 0.174 269 G HA3 0.442 4.402 3.960 -0.001 0.000 0.174 269 G C 0.578 175.567 174.900 0.148 0.000 1.025 269 G CA 0.154 45.306 45.100 0.087 0.000 0.706 269 G HN 2.475 nan 8.290 nan 0.000 0.499 270 G N -1.461 107.384 108.800 0.074 0.000 2.525 270 G HA2 0.098 4.057 3.960 -0.001 0.000 0.685 270 G HA3 0.098 4.057 3.960 -0.001 0.000 0.685 270 G C 0.847 175.753 174.900 0.011 0.000 1.290 270 G CA -0.141 45.003 45.100 0.073 0.000 0.915 270 G HN 0.973 nan 8.290 nan 0.000 0.548 271 I N -0.208 120.307 120.570 -0.092 0.000 2.208 271 I HA -0.251 3.919 4.170 -0.001 0.000 0.245 271 I C 2.436 178.447 176.117 -0.176 0.000 1.097 271 I CA 1.953 63.094 61.300 -0.265 0.000 1.363 271 I CB -0.367 37.196 38.000 -0.727 0.000 1.051 271 I HN 0.723 nan 8.210 nan 0.000 0.413 272 H N 1.189 120.189 119.070 -0.116 0.000 2.319 272 H HA -0.211 4.344 4.556 -0.001 0.000 0.297 272 H C 2.097 177.337 175.328 -0.147 0.000 1.097 272 H CA 1.880 57.895 56.048 -0.054 0.000 1.285 272 H CB 0.219 29.894 29.762 -0.146 0.000 1.368 272 H HN 0.297 nan 8.280 nan 0.000 0.495 273 E N 0.362 120.491 120.200 -0.119 0.000 2.072 273 E HA -0.060 4.289 4.350 -0.001 0.000 0.190 273 E C 2.378 178.921 176.600 -0.095 0.000 0.982 273 E CA 0.797 57.127 56.400 -0.117 0.000 0.803 273 E CB -0.337 29.346 29.700 -0.028 0.000 0.755 273 E HN 0.546 nan 8.360 nan 0.000 0.453 274 A N 1.123 123.898 122.820 -0.076 0.000 1.940 274 A HA -0.161 4.158 4.320 -0.001 0.000 0.219 274 A C 2.360 179.897 177.584 -0.079 0.000 1.176 274 A CA 1.066 53.064 52.037 -0.066 0.000 0.631 274 A CB -0.663 18.297 19.000 -0.068 0.000 0.814 274 A HN 0.196 nan 8.150 nan 0.000 0.446 275 L N -0.815 120.341 121.223 -0.111 0.000 2.046 275 L HA -0.214 4.126 4.340 -0.001 0.000 0.208 275 L C 2.606 179.417 176.870 -0.099 0.000 1.077 275 L CA 1.749 56.528 54.840 -0.102 0.000 0.747 275 L CB -0.435 41.555 42.059 -0.115 0.000 0.896 275 L HN 0.371 nan 8.230 nan 0.000 0.432 276 K N 0.288 120.609 120.400 -0.132 0.000 2.009 276 K HA -0.186 4.133 4.320 -0.001 0.000 0.210 276 K C 2.043 178.607 176.600 -0.060 0.000 1.049 276 K CA 1.504 57.728 56.287 -0.105 0.000 0.929 276 K CB -0.324 32.105 32.500 -0.119 0.000 0.714 276 K HN 0.230 nan 8.250 nan 0.000 0.440 277 I N 1.481 122.023 120.570 -0.047 0.000 2.118 277 I HA -0.339 3.830 4.170 -0.001 0.000 0.241 277 I C 2.333 178.436 176.117 -0.024 0.000 1.070 277 I CA 1.407 62.694 61.300 -0.023 0.000 1.327 277 I CB -0.476 37.518 38.000 -0.010 0.000 1.034 277 I HN 0.244 nan 8.210 nan 0.000 0.405 278 N N 0.383 119.063 118.700 -0.033 0.000 2.166 278 N HA -0.204 4.536 4.740 -0.001 0.000 0.186 278 N C 1.905 177.394 175.510 -0.034 0.000 1.019 278 N CA 1.304 54.334 53.050 -0.032 0.000 0.856 278 N CB 0.029 38.494 38.487 -0.037 0.000 0.993 278 N HN 0.248 nan 8.380 nan 0.000 0.426 279 Q N 0.137 119.913 119.800 -0.039 0.000 2.084 279 Q HA -0.076 4.263 4.340 -0.001 0.000 0.202 279 Q C 2.259 178.242 176.000 -0.028 0.000 0.978 279 Q CA 1.020 56.801 55.803 -0.036 0.000 0.844 279 Q CB -0.271 28.443 28.738 -0.041 0.000 0.898 279 Q HN 0.542 nan 8.270 nan 0.000 0.426 280 I N 0.101 120.656 120.570 -0.025 0.000 2.179 280 I HA -0.311 3.859 4.170 -0.001 0.000 0.242 280 I C 2.513 178.623 176.117 -0.013 0.000 1.088 280 I CA 0.830 62.120 61.300 -0.017 0.000 1.357 280 I CB -0.314 37.678 38.000 -0.012 0.000 1.051 280 I HN 0.177 nan 8.210 nan 0.000 0.409 281 C N 0.331 119.623 119.300 -0.013 0.000 2.432 281 C HA -0.193 4.267 4.460 -0.001 0.000 0.277 281 C C 2.793 177.774 174.990 -0.015 0.000 1.249 281 C CA 1.155 60.167 59.018 -0.010 0.000 1.725 281 C CB -1.039 26.697 27.740 -0.008 0.000 2.028 281 C HN 0.535 nan 8.230 nan 0.000 0.477 282 E N 0.505 120.691 120.200 -0.023 0.000 2.085 282 E HA -0.230 4.119 4.350 -0.001 0.000 0.194 282 E C 1.916 178.502 176.600 -0.023 0.000 0.994 282 E CA 1.886 58.269 56.400 -0.029 0.000 0.801 282 E CB -0.120 29.555 29.700 -0.041 0.000 0.743 282 E HN 0.596 nan 8.360 nan 0.000 0.453 283 T N 0.151 114.693 114.554 -0.020 0.000 2.788 283 T HA -0.081 4.268 4.350 -0.001 0.000 0.268 283 T C 1.613 176.307 174.700 -0.011 0.000 1.044 283 T CA 1.193 63.284 62.100 -0.015 0.000 1.139 283 T CB -0.142 68.718 68.868 -0.013 0.000 0.867 283 T HN 0.306 nan 8.240 nan 0.000 0.454 284 A N 0.254 123.068 122.820 -0.009 0.000 2.238 284 A HA 0.524 4.844 4.320 -0.001 0.000 0.208 284 A C 1.827 179.408 177.584 -0.005 0.000 1.177 284 A CA 0.690 52.724 52.037 -0.005 0.000 0.804 284 A CB -0.717 18.282 19.000 -0.002 0.000 0.823 284 A HN 0.704 nan 8.150 nan 0.000 0.482 285 G N -0.747 108.048 108.800 -0.008 0.000 2.147 285 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.244 285 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.244 285 G C -0.016 174.881 174.900 -0.005 0.000 1.005 285 G CA 0.353 45.448 45.100 -0.007 0.000 0.713 285 G HN 0.496 nan 8.290 nan 0.000 0.515 286 I N 0.916 121.482 120.570 -0.006 0.000 2.330 286 I HA 0.314 4.484 4.170 -0.001 0.000 0.289 286 I C 0.621 176.734 176.117 -0.006 0.000 1.001 286 I CA -0.698 60.601 61.300 -0.002 0.000 1.193 286 I CB 1.238 39.239 38.000 0.002 0.000 1.345 286 I HN 0.120 nan 8.210 nan 0.000 0.461 287 E N 4.202 124.400 120.200 -0.003 0.000 2.374 287 E HA 0.325 4.675 4.350 -0.001 0.000 0.260 287 E C -1.011 175.587 176.600 -0.002 0.000 1.101 287 E CA -0.362 56.035 56.400 -0.006 0.000 0.907 287 E CB 1.334 31.033 29.700 -0.001 0.000 1.014 287 E HN 0.538 nan 8.360 nan 0.000 0.427 288 C N 1.762 121.059 119.300 -0.005 0.000 2.614 288 C HA 0.556 5.016 4.460 -0.001 0.000 0.320 288 C C -0.307 174.684 174.990 0.001 0.000 1.200 288 C CA -0.684 58.333 59.018 -0.002 0.000 1.700 288 C CB 0.980 28.715 27.740 -0.008 0.000 2.275 288 C HN 0.727 nan 8.230 nan 0.000 0.492 289 M N 2.908 122.510 119.600 0.004 0.000 2.311 289 M HA 0.637 5.117 4.480 -0.001 0.000 0.325 289 M C -1.143 175.155 176.300 -0.003 0.000 1.061 289 M CA -0.524 54.779 55.300 0.004 0.000 0.957 289 M CB 1.088 33.694 32.600 0.009 0.000 1.646 289 M HN 0.722 nan 8.290 nan 0.000 0.434 290 I N 4.470 125.035 120.570 -0.008 0.000 2.395 290 I HA 0.650 4.820 4.170 -0.001 0.000 0.289 290 I C 0.051 176.151 176.117 -0.027 0.000 1.023 290 I CA 0.489 61.778 61.300 -0.019 0.000 1.350 290 I CB 1.006 38.994 38.000 -0.020 0.000 1.409 290 I HN 0.758 nan 8.210 nan 0.000 0.507 291 G N 5.642 114.421 108.800 -0.035 0.000 3.175 291 G HA2 0.749 4.708 3.960 -0.001 0.000 0.255 291 G HA3 0.749 4.708 3.960 -0.001 0.000 0.255 291 G C -1.300 173.562 174.900 -0.064 0.000 1.352 291 G CA -0.129 44.944 45.100 -0.045 0.000 1.037 291 G HN 0.992 nan 8.290 nan 0.000 0.556 292 C N -2.267 116.990 119.300 -0.073 0.000 3.321 292 C HA 0.820 5.279 4.460 -0.001 0.000 0.329 292 C C -0.707 174.235 174.990 -0.080 0.000 1.394 292 C CA -1.236 57.729 59.018 -0.088 0.000 1.291 292 C CB 1.033 28.701 27.740 -0.120 0.000 1.606 292 C HN 0.642 nan 8.230 nan 0.000 0.463 293 M N 1.990 121.536 119.600 -0.088 0.000 2.300 293 M HA 0.424 4.904 4.480 -0.001 0.000 0.348 293 M C 1.172 177.418 176.300 -0.090 0.000 1.151 293 M CA -0.257 54.996 55.300 -0.079 0.000 1.046 293 M CB 1.291 33.830 32.600 -0.101 0.000 1.647 293 M HN 1.082 nan 8.290 nan 0.000 0.451 294 A N 2.336 125.119 122.820 -0.063 0.000 2.131 294 A HA -0.130 4.189 4.320 -0.001 0.000 0.220 294 A C 1.637 179.172 177.584 -0.082 0.000 1.158 294 A CA 1.629 53.608 52.037 -0.095 0.000 0.665 294 A CB -0.468 18.526 19.000 -0.009 0.000 0.795 294 A HN 0.895 nan 8.150 nan 0.000 0.460 295 E N 0.185 120.337 120.200 -0.080 0.000 2.442 295 E HA 0.003 4.353 4.350 -0.001 0.000 0.195 295 E C 0.614 177.168 176.600 -0.076 0.000 1.030 295 E CA 0.505 56.858 56.400 -0.078 0.000 0.869 295 E CB 0.128 29.771 29.700 -0.095 0.000 0.857 295 E HN 0.914 nan 8.360 nan 0.000 0.505 296 E N 0.256 120.405 120.200 -0.084 0.000 2.283 296 E HA 0.324 4.673 4.350 -0.001 0.000 0.267 296 E C 0.204 176.758 176.600 -0.076 0.000 1.045 296 E CA -0.526 55.829 56.400 -0.075 0.000 0.884 296 E CB 1.433 31.088 29.700 -0.075 0.000 1.106 296 E HN -0.042 nan 8.360 nan 0.000 0.408 297 T N -1.244 113.273 114.554 -0.063 0.000 2.688 297 T HA 0.202 4.551 4.350 -0.001 0.000 0.249 297 T C 1.321 175.990 174.700 -0.052 0.000 0.944 297 T CA 0.077 62.141 62.100 -0.059 0.000 1.058 297 T CB 0.194 69.031 68.868 -0.052 0.000 1.673 297 T HN 0.415 nan 8.240 nan 0.000 0.565 298 T N 1.359 115.887 114.554 -0.043 0.000 2.649 298 T HA -0.140 4.210 4.350 -0.001 0.000 0.268 298 T C 1.938 176.626 174.700 -0.021 0.000 1.036 298 T CA 2.139 64.221 62.100 -0.031 0.000 1.157 298 T CB -0.741 68.105 68.868 -0.037 0.000 0.861 298 T HN 0.453 nan 8.240 nan 0.000 0.445 299 I N 1.498 122.053 120.570 -0.026 0.000 2.099 299 I HA -0.076 4.093 4.170 -0.001 0.000 0.239 299 I C 2.906 179.032 176.117 0.015 0.000 1.066 299 I CA 1.725 63.030 61.300 0.008 0.000 1.324 299 I CB -1.274 36.735 38.000 0.015 0.000 1.037 299 I HN 0.320 nan 8.210 nan 0.000 0.401 300 G N 1.080 109.875 108.800 -0.009 0.000 2.491 300 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.218 300 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.218 300 G C 1.646 176.531 174.900 -0.025 0.000 1.180 300 G CA 0.926 46.015 45.100 -0.019 0.000 0.774 300 G HN 0.264 nan 8.290 nan 0.000 0.562 301 I N 1.370 121.914 120.570 -0.044 0.000 2.226 301 I HA -0.126 4.044 4.170 -0.001 0.000 0.245 301 I C 2.911 179.009 176.117 -0.032 0.000 1.100 301 I CA 1.588 62.852 61.300 -0.060 0.000 1.374 301 I CB -1.568 36.378 38.000 -0.090 0.000 1.057 301 I HN 0.130 nan 8.210 nan 0.000 0.413 302 T N 1.389 115.943 114.554 0.000 0.000 2.708 302 T HA -0.113 4.237 4.350 -0.001 0.000 0.266 302 T C 2.090 176.854 174.700 0.105 0.000 1.037 302 T CA 1.615 63.736 62.100 0.034 0.000 1.146 302 T CB -0.323 68.598 68.868 0.088 0.000 0.865 302 T HN 0.451 nan 8.240 nan 0.000 0.435 303 A N 1.459 124.346 122.820 0.112 0.000 1.908 303 A HA 0.089 4.408 4.320 -0.001 0.000 0.218 303 A C 2.616 180.245 177.584 0.074 0.000 1.181 303 A CA 1.948 54.057 52.037 0.121 0.000 0.627 303 A CB -1.076 17.957 19.000 0.055 0.000 0.818 303 A HN 0.519 nan 8.150 nan 0.000 0.445 304 A N -0.397 122.434 122.820 0.019 0.000 1.969 304 A HA 0.242 4.561 4.320 -0.001 0.000 0.218 304 A C 2.456 180.037 177.584 -0.005 0.000 1.169 304 A CA 1.808 53.840 52.037 -0.008 0.000 0.635 304 A CB -0.858 18.122 19.000 -0.035 0.000 0.810 304 A HN 1.010 nan 8.150 nan 0.000 0.445 305 A N -1.058 121.745 122.820 -0.029 0.000 1.898 305 A HA -0.175 4.145 4.320 -0.001 0.000 0.216 305 A C 2.072 179.617 177.584 -0.066 0.000 1.181 305 A CA 1.546 53.536 52.037 -0.078 0.000 0.620 305 A CB -0.874 18.038 19.000 -0.148 0.000 0.819 305 A HN 0.633 nan 8.150 nan 0.000 0.442 306 H N -1.090 118.017 119.070 0.061 0.000 2.353 306 H HA -0.102 4.454 4.556 -0.001 0.000 0.300 306 H C 2.114 177.500 175.328 0.096 0.000 1.090 306 H CA 1.848 57.968 56.048 0.120 0.000 1.327 306 H CB -0.414 29.426 29.762 0.130 0.000 1.383 306 H HN 0.434 nan 8.280 nan 0.000 0.508 307 L N 0.964 122.279 121.223 0.154 0.000 2.046 307 L HA -0.059 4.281 4.340 -0.001 0.000 0.208 307 L C 2.530 179.436 176.870 0.060 0.000 1.077 307 L CA 1.860 56.744 54.840 0.073 0.000 0.747 307 L CB -0.852 41.207 42.059 -0.001 0.000 0.896 307 L HN 0.155 nan 8.230 nan 0.000 0.432 308 A N -0.393 122.451 122.820 0.040 0.000 1.877 308 A HA -0.083 4.237 4.320 -0.001 0.000 0.216 308 A C 2.458 180.071 177.584 0.047 0.000 1.186 308 A CA 1.850 53.903 52.037 0.027 0.000 0.620 308 A CB -1.226 17.778 19.000 0.006 0.000 0.822 308 A HN 0.583 nan 8.150 nan 0.000 0.443 309 A N -0.205 122.639 122.820 0.041 0.000 1.902 309 A HA 0.167 4.486 4.320 -0.001 0.000 0.217 309 A C 2.485 180.130 177.584 0.103 0.000 1.181 309 A CA 2.091 54.141 52.037 0.023 0.000 0.623 309 A CB -0.961 17.990 19.000 -0.081 0.000 0.818 309 A HN 1.059 nan 8.150 nan 0.000 0.443 310 A N -1.543 121.371 122.820 0.156 0.000 1.969 310 A HA -0.004 4.315 4.320 -0.001 0.000 0.218 310 A C 1.220 178.909 177.584 0.175 0.000 1.169 310 A CA 0.750 52.914 52.037 0.211 0.000 0.635 310 A CB -0.131 19.004 19.000 0.226 0.000 0.810 310 A HN 0.461 nan 8.150 nan 0.000 0.445 311 Q N -0.166 119.691 119.800 0.096 0.000 2.331 311 Q HA 0.180 4.520 4.340 -0.001 0.000 0.257 311 Q C 0.570 176.525 176.000 -0.074 0.000 0.957 311 Q CA -0.125 55.681 55.803 0.005 0.000 0.923 311 Q CB 1.647 30.379 28.738 -0.009 0.000 1.212 311 Q HN 0.605 nan 8.270 nan 0.000 0.443 312 K N 3.160 123.371 120.400 -0.316 0.000 2.063 312 K HA -0.223 4.096 4.320 -0.001 0.000 0.208 312 K C 1.155 177.607 176.600 -0.247 0.000 1.048 312 K CA 1.709 57.642 56.287 -0.589 0.000 0.928 312 K CB 0.252 32.100 32.500 -1.086 0.000 0.713 312 K HN 0.364 nan 8.250 nan 0.000 0.442 313 N N 0.574 119.171 118.700 -0.171 0.000 2.520 313 N HA -0.040 4.699 4.740 -0.001 0.000 0.185 313 N C -0.109 175.371 175.510 -0.050 0.000 1.068 313 N CA 0.421 53.414 53.050 -0.094 0.000 0.911 313 N CB 0.047 38.489 38.487 -0.076 0.000 0.961 313 N HN 0.182 nan 8.380 nan 0.000 0.446 314 I N 1.167 121.713 120.570 -0.039 0.000 2.256 314 I HA 0.053 4.222 4.170 -0.001 0.000 0.294 314 I C 0.868 176.988 176.117 0.004 0.000 1.127 314 I CA -0.120 61.173 61.300 -0.012 0.000 1.247 314 I CB 0.603 38.600 38.000 -0.005 0.000 1.460 314 I HN 0.152 nan 8.210 nan 0.000 0.511 315 T N 2.136 116.694 114.554 0.007 0.000 3.060 315 T HA 0.257 4.607 4.350 -0.001 0.000 0.249 315 T C 0.852 175.569 174.700 0.027 0.000 1.079 315 T CA -0.050 62.063 62.100 0.022 0.000 1.013 315 T CB 0.209 69.088 68.868 0.019 0.000 0.975 315 T HN 0.409 nan 8.240 nan 0.000 0.518 316 R N 0.189 120.702 120.500 0.022 0.000 2.795 316 R HA 0.805 5.145 4.340 -0.001 0.000 0.275 316 R C -1.552 174.760 176.300 0.019 0.000 0.981 316 R CA -0.874 55.241 56.100 0.026 0.000 0.917 316 R CB 2.320 32.636 30.300 0.025 0.000 1.202 316 R HN 0.240 nan 8.270 nan 0.000 0.469 317 A N 0.919 123.754 122.820 0.025 0.000 2.422 317 A HA 0.417 4.737 4.320 -0.001 0.000 0.302 317 A C -1.490 176.102 177.584 0.012 0.000 1.041 317 A CA -0.547 51.498 52.037 0.013 0.000 0.708 317 A CB 1.635 20.645 19.000 0.016 0.000 1.257 317 A HN 0.703 nan 8.150 nan 0.000 0.414 318 D N 2.363 122.752 120.400 -0.018 0.000 2.656 318 D HA 0.398 5.037 4.640 -0.001 0.000 0.303 318 D C -1.254 174.987 176.300 -0.099 0.000 1.199 318 D CA 0.083 54.057 54.000 -0.042 0.000 0.797 318 D CB 0.002 40.784 40.800 -0.030 0.000 1.170 318 D HN 0.342 nan 8.370 nan 0.000 0.509 319 L N 2.534 123.677 121.223 -0.132 0.000 2.435 319 L HA 0.401 4.740 4.340 -0.001 0.000 0.253 319 L C -0.157 176.434 176.870 -0.464 0.000 1.087 319 L CA -0.418 54.292 54.840 -0.217 0.000 0.950 319 L CB 0.963 42.935 42.059 -0.145 0.000 1.304 319 L HN 0.162 nan 8.230 nan 0.000 0.453 320 D N 0.356 120.417 120.400 -0.565 0.000 2.599 320 D HA 0.094 4.733 4.640 -0.001 0.000 0.249 320 D C 1.292 177.170 176.300 -0.704 0.000 1.313 320 D CA -0.129 53.247 54.000 -1.040 0.000 0.815 320 D CB 0.747 41.160 40.800 -0.644 0.000 1.077 320 D HN 0.247 nan 8.370 nan 0.000 0.492 321 A N 0.689 123.232 122.820 -0.463 0.000 2.121 321 A HA -0.062 4.257 4.320 -0.001 0.000 0.218 321 A C 2.105 179.566 177.584 -0.205 0.000 1.154 321 A CA 1.790 53.649 52.037 -0.296 0.000 0.679 321 A CB -0.678 18.194 19.000 -0.212 0.000 0.795 321 A HN 0.392 nan 8.150 nan 0.000 0.458 322 T N -4.506 109.927 114.554 -0.201 0.000 3.037 322 T HA 0.097 4.446 4.350 -0.001 0.000 0.252 322 T C 1.271 176.084 174.700 0.190 0.000 1.073 322 T CA 0.201 62.301 62.100 -0.001 0.000 1.091 322 T CB -0.423 68.480 68.868 0.059 0.000 0.935 322 T HN 0.178 nan 8.240 nan 0.000 0.488 323 F N 2.517 122.436 119.950 -0.053 0.000 2.494 323 F HA 0.326 4.853 4.527 -0.001 0.000 0.298 323 F C 2.167 177.929 175.800 -0.063 0.000 1.106 323 F CA -0.048 57.928 58.000 -0.041 0.000 1.452 323 F CB -1.032 37.943 39.000 -0.041 0.000 1.085 323 F HN 0.466 nan 8.300 nan 0.000 0.569 324 G N -0.867 107.985 108.800 0.085 0.000 3.228 324 G HA2 0.312 4.271 3.960 -0.001 0.000 0.245 324 G HA3 0.312 4.271 3.960 -0.001 0.000 0.245 324 G C 0.454 175.357 174.900 0.005 0.000 1.051 324 G CA -0.166 44.941 45.100 0.012 0.000 0.809 324 G HN 0.068 nan 8.290 nan 0.000 0.531 325 L N 0.260 121.493 121.223 0.016 0.000 2.439 325 L HA 0.382 4.722 4.340 -0.001 0.000 0.261 325 L C 1.189 178.066 176.870 0.013 0.000 1.153 325 L CA -0.440 54.403 54.840 0.005 0.000 0.808 325 L CB 1.291 43.350 42.059 0.000 0.000 1.126 325 L HN 0.111 nan 8.230 nan 0.000 0.460 326 E N -0.192 120.011 120.200 0.005 0.000 2.127 326 E HA 0.012 4.361 4.350 -0.001 0.000 0.191 326 E C 0.362 176.963 176.600 0.002 0.000 0.964 326 E CA 0.557 56.960 56.400 0.005 0.000 0.832 326 E CB 0.532 30.234 29.700 0.003 0.000 0.790 326 E HN 0.642 nan 8.360 nan 0.000 0.465 327 T N -0.741 113.812 114.554 -0.003 0.000 2.910 327 T HA 0.659 5.009 4.350 -0.001 0.000 0.287 327 T C -1.719 172.974 174.700 -0.013 0.000 1.050 327 T CA -0.653 61.442 62.100 -0.008 0.000 1.011 327 T CB 1.707 70.568 68.868 -0.012 0.000 1.195 327 T HN 0.056 nan 8.240 nan 0.000 0.540 328 A N 2.486 125.294 122.820 -0.020 0.000 2.331 328 A HA 0.704 5.023 4.320 -0.001 0.000 0.320 328 A C -1.818 175.735 177.584 -0.051 0.000 1.138 328 A CA -1.534 50.484 52.037 -0.032 0.000 0.790 328 A CB 1.252 20.235 19.000 -0.027 0.000 1.206 328 A HN 0.722 nan 8.150 nan 0.000 0.470 329 P HA 0.095 nan 4.420 nan 0.000 0.245 329 P C 0.095 177.307 177.300 -0.146 0.000 1.212 329 P CA 0.693 63.738 63.100 -0.092 0.000 0.774 329 P CB 0.271 31.919 31.700 -0.088 0.000 0.999 330 V N -1.426 118.398 119.914 -0.150 0.000 3.232 330 V HA 0.370 4.490 4.120 -0.001 0.000 0.303 330 V C -1.163 174.849 176.094 -0.137 0.000 1.311 330 V CA -0.533 61.636 62.300 -0.218 0.000 1.061 330 V CB 2.364 33.966 31.823 -0.369 0.000 1.085 330 V HN -0.163 nan 8.190 nan 0.000 0.447 331 T N 2.638 117.118 114.554 -0.124 0.000 2.829 331 T HA 0.782 5.131 4.350 -0.001 0.000 0.282 331 T C 0.092 174.769 174.700 -0.038 0.000 0.990 331 T CA 0.662 62.730 62.100 -0.053 0.000 1.028 331 T CB 0.914 69.774 68.868 -0.013 0.000 0.951 331 T HN 1.880 nan 8.240 nan 0.000 0.460 332 G N 1.398 110.193 108.800 -0.009 0.000 2.582 332 G HA2 0.394 4.353 3.960 -0.001 0.000 0.222 332 G HA3 0.394 4.353 3.960 -0.001 0.000 0.222 332 G C 0.217 175.129 174.900 0.020 0.000 1.311 332 G CA -0.279 44.831 45.100 0.017 0.000 0.915 332 G HN 1.803 nan 8.290 nan 0.000 0.528 333 G N -2.110 106.721 108.800 0.051 0.000 2.598 333 G HA2 0.204 4.163 3.960 -0.001 0.000 0.244 333 G HA3 0.204 4.163 3.960 -0.001 0.000 0.244 333 G C 0.947 175.870 174.900 0.037 0.000 1.302 333 G CA 0.993 46.127 45.100 0.057 0.000 0.903 333 G HN 2.311 nan 8.290 nan 0.000 0.575 334 V N 0.885 120.815 119.914 0.027 0.000 2.572 334 V HA 0.519 4.638 4.120 -0.001 0.000 0.291 334 V C 1.303 177.432 176.094 0.059 0.000 1.039 334 V CA 1.056 63.378 62.300 0.037 0.000 1.055 334 V CB 1.085 32.926 31.823 0.030 0.000 0.969 334 V HN 1.988 nan 8.190 nan 0.000 0.482 335 S N 4.883 120.627 115.700 0.073 0.000 2.593 335 S HA 0.210 4.680 4.470 -0.001 0.000 0.269 335 S C 0.758 175.435 174.600 0.129 0.000 1.334 335 S CA -0.354 57.888 58.200 0.069 0.000 1.015 335 S CB 0.909 64.130 63.200 0.035 0.000 0.912 335 S HN 0.679 nan 8.310 nan 0.000 0.541 336 L N 2.211 123.489 121.223 0.091 0.000 2.478 336 L HA 0.279 4.619 4.340 -0.001 0.000 0.223 336 L C 1.410 178.321 176.870 0.068 0.000 1.140 336 L CA 0.662 55.579 54.840 0.129 0.000 0.842 336 L CB -0.711 41.389 42.059 0.067 0.000 0.953 336 L HN 0.744 nan 8.230 nan 0.000 0.452 337 E N 1.195 121.379 120.200 -0.028 0.000 2.465 337 E HA 0.071 4.421 4.350 -0.001 0.000 0.260 337 E C 0.182 176.489 176.600 -0.487 0.000 0.980 337 E CA -0.075 56.229 56.400 -0.161 0.000 0.927 337 E CB 0.647 30.273 29.700 -0.123 0.000 0.934 337 E HN 0.250 nan 8.360 nan 0.000 0.459 338 A N 6.200 128.693 122.820 -0.545 0.000 2.915 338 A HA 0.132 4.451 4.320 -0.001 0.000 0.292 338 A C -0.457 176.833 177.584 -0.491 0.000 1.632 338 A CA -0.199 51.289 52.037 -0.916 0.000 1.337 338 A CB -0.388 18.412 19.000 -0.332 0.000 1.111 338 A HN 0.504 nan 8.150 nan 0.000 0.569 339 K N 2.024 122.027 120.400 -0.661 0.000 2.371 339 K HA 0.595 4.915 4.320 -0.001 0.000 0.251 339 K C -2.684 173.554 176.600 -0.603 0.000 0.934 339 K CA -1.988 53.962 56.287 -0.562 0.000 0.798 339 K CB 2.504 34.810 32.500 -0.323 0.000 1.204 339 K HN 0.094 nan 8.250 nan 0.000 0.427 340 P HA -0.148 nan 4.420 nan 0.000 0.217 340 P C 0.325 177.534 177.300 -0.150 0.000 1.151 340 P CA 0.587 63.319 63.100 -0.614 0.000 0.828 340 P CB 0.195 31.491 31.700 -0.675 0.000 0.788 341 L N 0.785 121.904 121.223 -0.174 0.000 2.331 341 L HA 0.248 4.588 4.340 -0.001 0.000 0.278 341 L C -0.349 176.501 176.870 -0.034 0.000 1.106 341 L CA -0.162 54.629 54.840 -0.082 0.000 0.824 341 L CB -0.043 41.959 42.059 -0.095 0.000 1.142 341 L HN -0.165 nan 8.230 nan 0.000 0.443 342 L N 5.845 127.060 121.223 -0.012 0.000 2.401 342 L HA 0.447 4.787 4.340 -0.001 0.000 0.263 342 L C -0.356 176.488 176.870 -0.043 0.000 1.004 342 L CA -0.415 54.423 54.840 -0.003 0.000 0.881 342 L CB 1.151 43.223 42.059 0.022 0.000 1.219 342 L HN 0.622 nan 8.230 nan 0.000 0.441 343 E N 3.881 124.056 120.200 -0.042 0.000 2.266 343 E HA 0.495 4.844 4.350 -0.001 0.000 0.277 343 E C -0.857 175.715 176.600 -0.046 0.000 1.018 343 E CA -0.618 55.749 56.400 -0.054 0.000 0.840 343 E CB 2.114 31.791 29.700 -0.038 0.000 1.082 343 E HN 0.424 nan 8.360 nan 0.000 0.395 344 L N 2.352 123.540 121.223 -0.058 0.000 2.282 344 L HA 0.379 4.719 4.340 -0.001 0.000 0.288 344 L C 0.833 177.788 176.870 0.142 0.000 1.033 344 L CA -0.694 54.155 54.840 0.015 0.000 0.807 344 L CB 1.304 43.359 42.059 -0.006 0.000 1.209 344 L HN 0.630 nan 8.230 nan 0.000 0.423 345 G N 1.323 110.222 108.800 0.164 0.000 2.651 345 G HA2 0.117 4.077 3.960 -0.001 0.000 0.260 345 G HA3 0.117 4.077 3.960 -0.001 0.000 0.260 345 G C 0.474 175.511 174.900 0.228 0.000 1.216 345 G CA -0.362 44.835 45.100 0.162 0.000 0.913 345 G HN 0.681 nan 8.290 nan 0.000 0.535 346 E N -0.156 120.138 120.200 0.157 0.000 2.489 346 E HA 0.156 4.506 4.350 -0.001 0.000 0.193 346 E C 1.543 178.186 176.600 0.072 0.000 1.057 346 E CA 0.047 56.523 56.400 0.126 0.000 0.866 346 E CB 0.021 29.778 29.700 0.095 0.000 0.916 346 E HN 0.500 nan 8.360 nan 0.000 0.500 347 A N 1.391 124.262 122.820 0.085 0.000 2.448 347 A HA 0.385 4.705 4.320 -0.001 0.000 0.239 347 A C 0.580 178.180 177.584 0.026 0.000 1.080 347 A CA 0.296 52.369 52.037 0.059 0.000 0.779 347 A CB 0.281 19.328 19.000 0.079 0.000 1.026 347 A HN 0.189 nan 8.150 nan 0.000 0.499 348 A N 0.684 123.510 122.820 0.010 0.000 2.407 348 A HA 0.580 4.899 4.320 -0.001 0.000 0.248 348 A C 1.525 179.090 177.584 -0.032 0.000 1.082 348 A CA 0.691 52.714 52.037 -0.024 0.000 0.785 348 A CB -0.717 18.277 19.000 -0.010 0.000 1.020 348 A HN 2.872 nan 8.150 nan 0.000 0.489 349 G N -0.018 108.731 108.800 -0.085 0.000 2.622 349 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.307 349 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.307 349 G C 0.829 175.646 174.900 -0.139 0.000 1.226 349 G CA 0.732 45.772 45.100 -0.100 0.000 0.997 349 G HN 1.130 nan 8.290 nan 0.000 0.551 350 L N 2.083 123.304 121.223 -0.004 0.000 2.418 350 L HA 0.366 4.706 4.340 -0.001 0.000 0.218 350 L C 2.259 179.245 176.870 0.193 0.000 1.125 350 L CA 0.941 55.850 54.840 0.114 0.000 0.835 350 L CB -0.424 41.734 42.059 0.165 0.000 0.953 350 L HN 1.961 nan 8.230 nan 0.000 0.454 351 G N 1.457 110.340 108.800 0.138 0.000 2.225 351 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.264 351 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.264 351 G C -0.101 174.878 174.900 0.131 0.000 1.060 351 G CA 0.059 45.239 45.100 0.134 0.000 0.833 351 G HN 0.297 nan 8.290 nan 0.000 0.498 352 I N 0.304 120.971 120.570 0.162 0.000 2.689 352 I HA 0.717 4.887 4.170 -0.001 0.000 0.299 352 I C 0.338 176.576 176.117 0.200 0.000 1.059 352 I CA -0.454 60.914 61.300 0.113 0.000 1.055 352 I CB 2.408 40.443 38.000 0.058 0.000 1.243 352 I HN 0.436 nan 8.210 nan 0.000 0.425 353 S N 2.038 117.752 115.700 0.024 0.000 2.596 353 S HA 0.526 4.995 4.470 -0.001 0.000 0.270 353 S C -0.597 173.972 174.600 -0.051 0.000 1.155 353 S CA -0.978 57.315 58.200 0.155 0.000 0.827 353 S CB 1.286 64.619 63.200 0.222 0.000 1.130 353 S HN 0.580 nan 8.310 nan 0.000 0.467 354 H N 0.000 119.035 119.070 -0.059 0.000 2.539 354 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 354 H CA 0.000 56.002 56.048 -0.077 0.000 1.023 354 H CB 0.000 29.774 29.762 0.020 0.000 1.292 354 H HN 0.000 nan 8.280 nan 0.000 0.496