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 2z1v_1_A DATA FIRST_RESID 11 DATA SEQUENCE RPRFSFSIAA REGKARTGTI EMKRGVIRTP AFMPVGTAAT VKALKPETVR DATA SEQUENCE ATGADIILGN TYHLMLRPGA ERIAKLGGLH SFMGWDRPIL TDSGGYQVMS DATA SEQUENCE LSSLTKQSEE GVTFKSHXXX XRHMLSPERS IEIQHLLGSD IVMAFDECTP DATA SEQUENCE YPATPSRAAS SMERSMRWAK RSRDAFDSRK EQAENAALFG IQQGSVFENL DATA SEQUENCE RQQSADALAE IGFDGYAVGG LAVGQGQDEM FRVLDFSVPM LPDDKPHYLM DATA SEQUENCE GVGKPDDIVG AVERGIDMFD CVLPTRSGRN GQAFTWDGPI NIRNARFSED DATA SEQUENCE LKPLDSECHC AVCQKWSRAY IHHLIRAGEI LGAMLMTEHN IAFYQQLMQK DATA SEQUENCE IRDSISEGRF SQFAQDFRAR YFA 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 11 R HA 0.000 nan 4.340 nan 0.000 0.208 11 R C 0.000 176.314 176.300 0.023 0.000 0.893 11 R CA 0.000 56.104 56.100 0.007 0.000 0.921 11 R CB 0.000 30.302 30.300 0.003 0.000 0.687 12 P HA 0.112 nan 4.420 nan 0.000 0.274 12 P C -0.094 177.261 177.300 0.092 0.000 1.246 12 P CA -0.442 62.694 63.100 0.060 0.000 0.795 12 P CB 0.879 32.617 31.700 0.064 0.000 1.006 13 R N 0.161 120.736 120.500 0.125 0.000 2.096 13 R HA -0.121 4.270 4.340 0.086 0.000 0.240 13 R C -0.222 176.255 176.300 0.295 0.000 1.139 13 R CA 1.384 57.593 56.100 0.182 0.000 0.952 13 R CB -0.170 30.239 30.300 0.182 0.000 0.854 13 R HN 0.538 nan 8.270 nan 0.000 0.436 14 F N -0.645 119.363 119.950 0.095 0.000 2.639 14 F HA 0.299 4.877 4.527 0.085 0.000 0.326 14 F C -1.595 174.274 175.800 0.114 0.000 1.150 14 F CA -0.557 57.512 58.000 0.116 0.000 1.057 14 F CB 2.038 41.122 39.000 0.140 0.000 1.300 14 F HN -0.142 nan 8.300 nan 0.000 0.486 15 S N 6.622 122.143 115.700 -0.298 0.000 2.750 15 S HA 0.518 5.040 4.470 0.086 0.000 0.276 15 S C -1.921 172.529 174.600 -0.251 0.000 1.165 15 S CA -0.359 57.742 58.200 -0.164 0.000 1.047 15 S CB 0.446 63.614 63.200 -0.054 0.000 1.056 15 S HN 0.532 nan 8.310 nan 0.000 0.481 16 F N 4.575 124.325 119.950 -0.333 0.000 2.415 16 F HA 0.736 5.314 4.527 0.085 0.000 0.348 16 F C -0.312 175.422 175.800 -0.111 0.000 1.119 16 F CA -0.547 57.307 58.000 -0.242 0.000 1.069 16 F CB 1.375 40.291 39.000 -0.140 0.000 1.124 16 F HN 0.437 nan 8.300 nan 0.000 0.472 17 S N 6.993 122.369 115.700 -0.540 0.000 2.532 17 S HA 0.605 5.126 4.470 0.086 0.000 0.299 17 S C -0.557 173.628 174.600 -0.692 0.000 1.105 17 S CA -0.641 57.243 58.200 -0.527 0.000 1.018 17 S CB 1.423 64.472 63.200 -0.252 0.000 1.021 17 S HN 0.519 nan 8.310 nan 0.000 0.483 18 I N 2.561 122.772 120.570 -0.598 0.000 2.304 18 I HA 0.348 4.570 4.170 0.086 0.000 0.291 18 I C 1.020 176.997 176.117 -0.232 0.000 1.018 18 I CA -0.427 60.615 61.300 -0.431 0.000 1.260 18 I CB 1.394 39.185 38.000 -0.348 0.000 1.390 18 I HN 0.860 nan 8.210 nan 0.000 0.475 19 A N 5.320 128.036 122.820 -0.174 0.000 2.044 19 A HA 0.680 5.051 4.320 0.086 0.000 0.213 19 A C 0.891 178.424 177.584 -0.085 0.000 1.169 19 A CA 0.618 52.586 52.037 -0.115 0.000 0.724 19 A CB 0.245 19.189 19.000 -0.094 0.000 0.840 19 A HN 0.735 nan 8.150 nan 0.000 0.463 20 A N -0.692 122.078 122.820 -0.083 0.000 2.589 20 A HA 0.733 5.105 4.320 0.086 0.000 0.296 20 A C -0.783 176.770 177.584 -0.052 0.000 1.062 20 A CA -0.734 51.268 52.037 -0.058 0.000 0.686 20 A CB 1.077 20.047 19.000 -0.049 0.000 1.282 20 A HN 0.270 nan 8.150 nan 0.000 0.404 21 R N 0.318 120.801 120.500 -0.028 0.000 2.771 21 R HA 0.720 5.112 4.340 0.086 0.000 0.274 21 R C -1.266 175.044 176.300 0.017 0.000 0.987 21 R CA -0.692 55.402 56.100 -0.011 0.000 0.908 21 R CB 2.633 32.930 30.300 -0.004 0.000 1.213 21 R HN 0.786 nan 8.270 nan 0.000 0.468 22 E N 0.933 121.159 120.200 0.043 0.000 2.317 22 E HA 0.322 4.724 4.350 0.086 0.000 0.270 22 E C 0.003 176.667 176.600 0.107 0.000 0.899 22 E CA 0.069 56.521 56.400 0.087 0.000 0.814 22 E CB 1.294 31.080 29.700 0.144 0.000 1.296 22 E HN 0.778 nan 8.360 nan 0.000 0.404 23 G N 4.636 113.483 108.800 0.079 0.000 2.611 23 G HA2 -0.401 3.611 3.960 0.086 0.000 0.301 23 G HA3 -0.401 3.611 3.960 0.086 0.000 0.301 23 G C 0.604 175.547 174.900 0.071 0.000 1.233 23 G CA 0.573 45.718 45.100 0.075 0.000 0.993 23 G HN 0.599 nan 8.290 nan 0.000 0.553 24 K N 1.439 121.887 120.400 0.080 0.000 2.459 24 K HA 0.481 4.853 4.320 0.086 0.000 0.193 24 K C 1.320 177.970 176.600 0.083 0.000 1.030 24 K CA 0.531 56.864 56.287 0.076 0.000 1.026 24 K CB 0.229 32.769 32.500 0.067 0.000 0.809 24 K HN 0.752 nan 8.250 nan 0.000 0.504 25 A N 1.859 124.732 122.820 0.088 0.000 2.340 25 A HA 0.446 4.817 4.320 0.086 0.000 0.268 25 A C -0.346 177.229 177.584 -0.014 0.000 1.100 25 A CA -0.297 51.754 52.037 0.024 0.000 0.803 25 A CB 0.375 19.356 19.000 -0.032 0.000 1.043 25 A HN 0.157 nan 8.150 nan 0.000 0.488 26 R N -0.228 120.246 120.500 -0.042 0.000 2.725 26 R HA 0.734 5.126 4.340 0.086 0.000 0.277 26 R C -0.715 175.552 176.300 -0.055 0.000 0.987 26 R CA -0.403 55.678 56.100 -0.031 0.000 0.901 26 R CB 2.124 32.437 30.300 0.022 0.000 1.207 26 R HN 0.691 nan 8.270 nan 0.000 0.463 27 T N -0.089 114.426 114.554 -0.064 0.000 2.912 27 T HA 0.836 5.238 4.350 0.086 0.000 0.299 27 T C -0.582 174.081 174.700 -0.062 0.000 1.052 27 T CA 0.039 62.104 62.100 -0.057 0.000 0.996 27 T CB 1.472 70.286 68.868 -0.090 0.000 1.070 27 T HN 0.766 nan 8.240 nan 0.000 0.465 28 G N 1.769 110.554 108.800 -0.025 0.000 2.450 28 G HA2 0.600 4.611 3.960 0.086 0.000 0.273 28 G HA3 0.600 4.611 3.960 0.086 0.000 0.273 28 G C -0.933 173.966 174.900 -0.001 0.000 1.221 28 G CA 0.055 45.108 45.100 -0.078 0.000 0.900 28 G HN 1.208 nan 8.290 nan 0.000 0.483 29 T N -1.619 112.927 114.554 -0.013 0.000 2.956 29 T HA 0.682 5.084 4.350 0.086 0.000 0.312 29 T C -0.949 173.814 174.700 0.106 0.000 1.151 29 T CA -0.540 61.583 62.100 0.039 0.000 1.024 29 T CB 1.770 70.626 68.868 -0.020 0.000 1.140 29 T HN 0.658 nan 8.240 nan 0.000 0.473 30 I N 2.037 122.656 120.570 0.081 0.000 2.330 30 I HA 0.344 4.566 4.170 0.086 0.000 0.289 30 I C 0.209 176.271 176.117 -0.093 0.000 1.001 30 I CA -0.691 60.576 61.300 -0.056 0.000 1.193 30 I CB 1.280 39.215 38.000 -0.107 0.000 1.345 30 I HN 0.643 nan 8.210 nan 0.000 0.461 31 E N 7.622 127.739 120.200 -0.139 0.000 2.227 31 E HA 0.585 4.986 4.350 0.086 0.000 0.282 31 E C -0.709 175.850 176.600 -0.069 0.000 1.015 31 E CA -0.356 55.997 56.400 -0.079 0.000 0.823 31 E CB 1.603 31.269 29.700 -0.056 0.000 1.081 31 E HN 0.488 nan 8.360 nan 0.000 0.396 32 M N 1.603 121.203 119.600 -0.000 0.000 2.631 32 M HA 0.303 4.835 4.480 0.086 0.000 0.288 32 M C 0.804 177.131 176.300 0.044 0.000 1.260 32 M CA -0.965 54.372 55.300 0.063 0.000 0.842 32 M CB 1.886 34.554 32.600 0.113 0.000 1.743 32 M HN 0.245 nan 8.290 nan 0.000 0.461 33 K N 0.528 120.961 120.400 0.054 0.000 2.103 33 K HA -0.111 4.261 4.320 0.086 0.000 0.207 33 K C 1.403 177.997 176.600 -0.009 0.000 1.048 33 K CA 1.539 57.838 56.287 0.021 0.000 0.930 33 K CB -0.092 32.418 32.500 0.018 0.000 0.716 33 K HN 0.543 nan 8.250 nan 0.000 0.444 34 R N 0.206 120.700 120.500 -0.009 0.000 2.310 34 R HA 0.062 4.454 4.340 0.086 0.000 0.202 34 R C 0.663 176.942 176.300 -0.036 0.000 0.933 34 R CA 0.259 56.332 56.100 -0.045 0.000 1.054 34 R CB 0.596 30.861 30.300 -0.059 0.000 0.985 34 R HN 0.242 nan 8.270 nan 0.000 0.489 35 G N -0.664 108.131 108.800 -0.009 0.000 2.352 35 G HA2 0.061 4.072 3.960 0.086 0.000 0.302 35 G HA3 0.061 4.072 3.960 0.086 0.000 0.302 35 G C -1.582 173.320 174.900 0.004 0.000 1.370 35 G CA -1.021 44.070 45.100 -0.015 0.000 0.918 35 G HN -0.097 nan 8.290 nan 0.000 0.610 36 V N 0.465 120.379 119.914 0.001 0.000 2.481 36 V HA 0.596 4.768 4.120 0.086 0.000 0.286 36 V C 0.266 176.376 176.094 0.026 0.000 1.042 36 V CA -0.442 61.860 62.300 0.004 0.000 0.928 36 V CB 1.344 33.164 31.823 -0.005 0.000 0.986 36 V HN 0.580 nan 8.190 nan 0.000 0.462 37 I N 5.066 125.654 120.570 0.029 0.000 2.355 37 I HA 0.463 4.685 4.170 0.086 0.000 0.288 37 I C 0.347 176.495 176.117 0.051 0.000 0.999 37 I CA -0.416 60.913 61.300 0.049 0.000 1.163 37 I CB 1.161 39.188 38.000 0.045 0.000 1.316 37 I HN 0.489 nan 8.210 nan 0.000 0.454 38 R N 3.885 124.418 120.500 0.055 0.000 2.340 38 R HA 0.440 4.832 4.340 0.086 0.000 0.300 38 R C -0.067 176.274 176.300 0.068 0.000 1.069 38 R CA -0.301 55.829 56.100 0.051 0.000 0.984 38 R CB 1.075 31.398 30.300 0.039 0.000 1.003 38 R HN 0.667 nan 8.270 nan 0.000 0.459 39 T N 0.503 115.103 114.554 0.077 0.000 2.887 39 T HA 0.456 4.858 4.350 0.086 0.000 0.288 39 T C -2.651 172.081 174.700 0.054 0.000 1.021 39 T CA -2.833 59.324 62.100 0.095 0.000 1.000 39 T CB 2.190 71.156 68.868 0.162 0.000 1.034 39 T HN 0.195 nan 8.240 nan 0.000 0.467 40 P HA 0.406 nan 4.420 nan 0.000 0.268 40 P C -0.996 176.404 177.300 0.166 0.000 1.204 40 P CA -0.170 63.006 63.100 0.127 0.000 0.768 40 P CB 0.377 32.179 31.700 0.171 0.000 0.842 41 A N 3.602 126.547 122.820 0.208 0.000 2.330 41 A HA 0.641 5.013 4.320 0.086 0.000 0.327 41 A C -1.316 176.471 177.584 0.338 0.000 1.155 41 A CA -0.486 51.670 52.037 0.199 0.000 0.803 41 A CB 0.347 19.400 19.000 0.088 0.000 1.208 41 A HN 0.475 nan 8.150 nan 0.000 0.477 42 F N 2.697 122.748 119.950 0.169 0.000 2.427 42 F HA 0.643 5.219 4.527 0.082 0.000 0.346 42 F C -0.158 175.697 175.800 0.091 0.000 1.120 42 F CA -0.831 57.278 58.000 0.182 0.000 1.033 42 F CB 1.467 40.571 39.000 0.173 0.000 1.126 42 F HN 0.489 nan 8.300 nan 0.000 0.462 43 M N 8.562 127.716 119.600 -0.743 0.000 2.055 43 M HA 0.333 4.865 4.480 0.086 0.000 0.347 43 M C -2.462 173.408 176.300 -0.717 0.000 1.123 43 M CA -1.859 53.112 55.300 -0.548 0.000 1.035 43 M CB 1.009 33.362 32.600 -0.411 0.000 1.484 43 M HN 0.308 nan 8.290 nan 0.000 0.428 44 P HA 0.044 nan 4.420 nan 0.000 0.267 44 P C -0.635 176.515 177.300 -0.251 0.000 1.200 44 P CA -0.213 62.770 63.100 -0.196 0.000 0.772 44 P CB 0.535 32.176 31.700 -0.100 0.000 0.855 45 V N 3.356 123.168 119.914 -0.171 0.000 2.406 45 V HA 0.460 4.631 4.120 0.086 0.000 0.272 45 V C 1.018 177.032 176.094 -0.133 0.000 1.043 45 V CA -0.060 62.153 62.300 -0.144 0.000 0.915 45 V CB 0.968 32.741 31.823 -0.083 0.000 0.988 45 V HN 0.716 nan 8.190 nan 0.000 0.466 46 G N 3.076 111.787 108.800 -0.149 0.000 2.428 46 G HA2 0.418 4.429 3.960 0.086 0.000 0.320 46 G HA3 0.418 4.429 3.960 0.086 0.000 0.320 46 G C 0.563 175.423 174.900 -0.068 0.000 1.098 46 G CA -0.106 44.917 45.100 -0.128 0.000 0.984 46 G HN 0.664 nan 8.290 nan 0.000 0.444 47 T N 2.701 117.220 114.554 -0.059 0.000 2.634 47 T HA 0.039 4.440 4.350 0.086 0.000 0.243 47 T C 2.009 176.712 174.700 0.006 0.000 1.121 47 T CA 1.429 63.504 62.100 -0.042 0.000 1.315 47 T CB -0.110 68.669 68.868 -0.147 0.000 0.944 47 T HN 0.595 nan 8.240 nan 0.000 0.402 48 A N 0.582 123.393 122.820 -0.016 0.000 3.168 48 A HA 0.661 5.033 4.320 0.086 0.000 0.260 48 A C 1.075 178.694 177.584 0.059 0.000 1.598 48 A CA 0.350 52.414 52.037 0.044 0.000 1.285 48 A CB -1.538 17.478 19.000 0.027 0.000 1.149 48 A HN 1.188 nan 8.150 nan 0.000 0.630 49 A N -0.557 122.299 122.820 0.059 0.000 2.905 49 A HA -0.093 4.279 4.320 0.086 0.000 0.260 49 A C 0.646 178.225 177.584 -0.008 0.000 1.398 49 A CA 1.372 53.451 52.037 0.071 0.000 0.840 49 A CB -2.233 16.910 19.000 0.239 0.000 1.059 49 A HN 2.128 nan 8.150 nan 0.000 0.647 50 T N -1.431 113.101 114.554 -0.038 0.000 3.012 50 T HA 0.500 4.902 4.350 0.086 0.000 0.330 50 T C -0.571 174.081 174.700 -0.079 0.000 1.321 50 T CA 0.270 62.334 62.100 -0.061 0.000 1.067 50 T CB 1.459 70.295 68.868 -0.053 0.000 1.235 50 T HN 1.177 nan 8.240 nan 0.000 0.479 51 V N 6.020 125.876 119.914 -0.096 0.000 2.415 51 V HA 0.269 4.440 4.120 0.086 0.000 0.267 51 V C 0.847 176.905 176.094 -0.060 0.000 1.042 51 V CA -0.346 61.896 62.300 -0.097 0.000 1.000 51 V CB 0.120 31.868 31.823 -0.124 0.000 1.015 51 V HN 0.790 nan 8.190 nan 0.000 0.478 52 K N 4.456 124.824 120.400 -0.054 0.000 2.466 52 K HA 0.255 4.626 4.320 0.086 0.000 0.278 52 K C 1.091 177.671 176.600 -0.034 0.000 1.048 52 K CA 0.829 57.090 56.287 -0.043 0.000 1.088 52 K CB 0.187 32.661 32.500 -0.043 0.000 0.884 52 K HN 1.063 nan 8.250 nan 0.000 0.478 53 A N 2.459 125.260 122.820 -0.031 0.000 3.168 53 A HA -0.176 4.195 4.320 0.086 0.000 0.249 53 A C -0.236 177.340 177.584 -0.013 0.000 1.280 53 A CA 0.598 52.619 52.037 -0.027 0.000 1.128 53 A CB -2.031 16.950 19.000 -0.032 0.000 1.160 53 A HN 0.557 nan 8.150 nan 0.000 0.900 54 L N -0.513 120.705 121.223 -0.007 0.000 2.408 54 L HA 0.463 4.854 4.340 0.086 0.000 0.268 54 L C 0.374 177.257 176.870 0.021 0.000 0.986 54 L CA -0.883 53.965 54.840 0.014 0.000 0.820 54 L CB 1.895 43.968 42.059 0.022 0.000 1.303 54 L HN 0.241 nan 8.230 nan 0.000 0.411 55 K N 2.695 123.119 120.400 0.040 0.000 2.355 55 K HA 0.123 4.495 4.320 0.086 0.000 0.270 55 K C -1.548 175.111 176.600 0.099 0.000 1.003 55 K CA -1.396 54.923 56.287 0.055 0.000 0.957 55 K CB 0.898 33.432 32.500 0.056 0.000 0.939 55 K HN 0.258 nan 8.250 nan 0.000 0.482 56 P HA -0.264 nan 4.420 nan 0.000 0.216 56 P C 0.837 178.308 177.300 0.285 0.000 1.150 56 P CA 1.447 64.718 63.100 0.284 0.000 0.843 56 P CB 0.042 31.956 31.700 0.357 0.000 0.787 57 E N -0.830 119.470 120.200 0.166 0.000 2.153 57 E HA -0.151 4.251 4.350 0.086 0.000 0.194 57 E C 1.337 178.019 176.600 0.137 0.000 0.988 57 E CA 1.553 58.027 56.400 0.124 0.000 0.811 57 E CB -1.502 28.245 29.700 0.077 0.000 0.746 57 E HN 0.159 nan 8.360 nan 0.000 0.466 58 T N 1.269 115.903 114.554 0.133 0.000 2.777 58 T HA -0.072 4.330 4.350 0.086 0.000 0.266 58 T C 2.124 176.914 174.700 0.151 0.000 1.040 58 T CA 1.270 63.446 62.100 0.127 0.000 1.141 58 T CB -0.214 68.717 68.868 0.105 0.000 0.868 58 T HN 0.043 nan 8.240 nan 0.000 0.444 59 V N 1.929 121.947 119.914 0.172 0.000 2.332 59 V HA -0.195 3.976 4.120 0.086 0.000 0.248 59 V C 2.659 178.921 176.094 0.281 0.000 1.055 59 V CA 1.770 64.180 62.300 0.183 0.000 1.038 59 V CB -0.607 31.282 31.823 0.110 0.000 0.651 59 V HN 0.260 nan 8.190 nan 0.000 0.450 60 R N 1.211 121.934 120.500 0.372 0.000 2.092 60 R HA -0.048 4.344 4.340 0.086 0.000 0.231 60 R C 2.125 178.530 176.300 0.175 0.000 1.119 60 R CA 1.832 58.108 56.100 0.293 0.000 0.970 60 R CB -1.063 29.323 30.300 0.142 0.000 0.864 60 R HN 0.436 nan 8.270 nan 0.000 0.440 61 A N -0.415 122.493 122.820 0.146 0.000 2.019 61 A HA -0.154 4.218 4.320 0.086 0.000 0.219 61 A C 2.083 179.742 177.584 0.126 0.000 1.164 61 A CA 2.006 54.110 52.037 0.112 0.000 0.644 61 A CB -1.127 17.935 19.000 0.103 0.000 0.805 61 A HN 0.637 nan 8.150 nan 0.000 0.449 62 T N -4.644 110.002 114.554 0.153 0.000 3.035 62 T HA 0.344 4.746 4.350 0.086 0.000 0.268 62 T C 1.403 176.205 174.700 0.168 0.000 1.109 62 T CA 1.374 63.574 62.100 0.166 0.000 1.119 62 T CB 0.026 68.988 68.868 0.156 0.000 0.900 62 T HN 1.631 nan 8.240 nan 0.000 0.503 63 G N 0.668 109.563 108.800 0.160 0.000 2.205 63 G HA2 0.105 4.117 3.960 0.086 0.000 0.180 63 G HA3 0.105 4.117 3.960 0.086 0.000 0.180 63 G C 0.261 175.263 174.900 0.170 0.000 1.004 63 G CA -0.185 45.003 45.100 0.146 0.000 0.670 63 G HN 1.068 nan 8.290 nan 0.000 0.496 64 A N 0.449 123.396 122.820 0.213 0.000 2.511 64 A HA 0.522 4.893 4.320 0.086 0.000 0.242 64 A C 1.009 178.782 177.584 0.315 0.000 1.069 64 A CA 1.028 53.211 52.037 0.243 0.000 0.763 64 A CB 0.288 19.416 19.000 0.212 0.000 1.001 64 A HN 0.166 nan 8.150 nan 0.000 0.498 65 D N 0.480 121.035 120.400 0.258 0.000 2.392 65 D HA 0.223 4.914 4.640 0.086 0.000 0.206 65 D C 0.182 176.700 176.300 0.363 0.000 1.046 65 D CA 0.833 54.979 54.000 0.243 0.000 0.865 65 D CB 0.464 41.347 40.800 0.138 0.000 0.969 65 D HN 0.567 nan 8.370 nan 0.000 0.509 66 I N 0.556 121.333 120.570 0.344 0.000 2.842 66 I HA 0.266 4.488 4.170 0.086 0.000 0.297 66 I C -1.744 174.340 176.117 -0.054 0.000 1.380 66 I CA -0.946 60.510 61.300 0.261 0.000 1.018 66 I CB 2.180 40.240 38.000 0.100 0.000 1.311 66 I HN -0.221 nan 8.210 nan 0.000 0.439 67 I N 4.176 124.582 120.570 -0.274 0.000 2.957 67 I HA 0.593 4.814 4.170 0.086 0.000 0.310 67 I C -1.739 174.191 176.117 -0.311 0.000 1.063 67 I CA -0.942 60.087 61.300 -0.452 0.000 1.033 67 I CB 2.081 39.587 38.000 -0.824 0.000 1.230 67 I HN 0.632 nan 8.210 nan 0.000 0.447 68 L N 2.573 123.628 121.223 -0.280 0.000 2.309 68 L HA 0.807 5.199 4.340 0.086 0.000 0.282 68 L C 0.014 176.790 176.870 -0.156 0.000 1.036 68 L CA -0.164 54.560 54.840 -0.194 0.000 0.806 68 L CB 1.391 43.355 42.059 -0.159 0.000 1.220 68 L HN 0.908 nan 8.230 nan 0.000 0.429 69 G N 2.564 111.302 108.800 -0.102 0.000 2.461 69 G HA2 0.337 4.348 3.960 0.086 0.000 0.323 69 G HA3 0.337 4.348 3.960 0.086 0.000 0.323 69 G C -1.154 173.755 174.900 0.015 0.000 1.229 69 G CA -0.662 44.406 45.100 -0.052 0.000 0.941 69 G HN 0.766 nan 8.290 nan 0.000 0.477 70 N N 1.957 120.702 118.700 0.074 0.000 2.469 70 N HA 0.196 4.988 4.740 0.086 0.000 0.239 70 N C 1.318 176.917 175.510 0.147 0.000 1.053 70 N CA -0.393 52.746 53.050 0.149 0.000 0.937 70 N CB 1.382 40.052 38.487 0.306 0.000 1.163 70 N HN 0.413 nan 8.380 nan 0.000 0.509 71 T N 0.837 115.458 114.554 0.112 0.000 2.699 71 T HA -0.270 4.132 4.350 0.086 0.000 0.268 71 T C 1.525 176.282 174.700 0.095 0.000 1.036 71 T CA 1.387 63.543 62.100 0.094 0.000 1.147 71 T CB -0.401 68.528 68.868 0.101 0.000 0.862 71 T HN 0.572 nan 8.240 nan 0.000 0.446 72 Y N 1.326 121.601 120.300 -0.042 0.000 2.097 72 Y HA -0.275 4.326 4.550 0.085 0.000 0.282 72 Y C 2.349 178.174 175.900 -0.125 0.000 1.152 72 Y CA 1.850 59.867 58.100 -0.138 0.000 1.136 72 Y CB -0.659 37.608 38.460 -0.323 0.000 0.975 72 Y HN 0.450 nan 8.280 nan 0.000 0.498 73 H N -0.547 118.579 119.070 0.094 0.000 2.353 73 H HA -0.125 4.483 4.556 0.088 0.000 0.300 73 H C 2.238 177.534 175.328 -0.054 0.000 1.090 73 H CA 1.867 57.917 56.048 0.003 0.000 1.327 73 H CB -0.296 29.541 29.762 0.124 0.000 1.383 73 H HN 0.318 nan 8.280 nan 0.000 0.508 74 L N 0.539 121.821 121.223 0.098 0.000 2.083 74 L HA -0.191 4.200 4.340 0.086 0.000 0.209 74 L C 2.569 179.418 176.870 -0.035 0.000 1.083 74 L CA 1.284 56.146 54.840 0.036 0.000 0.752 74 L CB -0.406 41.675 42.059 0.036 0.000 0.899 74 L HN 0.480 nan 8.230 nan 0.000 0.433 75 M N -1.233 118.324 119.600 -0.072 0.000 2.319 75 M HA -0.123 4.408 4.480 0.086 0.000 0.265 75 M C 1.905 178.093 176.300 -0.186 0.000 1.068 75 M CA 1.746 56.983 55.300 -0.105 0.000 1.118 75 M CB -0.287 32.264 32.600 -0.081 0.000 1.395 75 M HN 0.159 nan 8.290 nan 0.000 0.435 76 L N -0.041 121.026 121.223 -0.260 0.000 2.102 76 L HA 0.145 4.537 4.340 0.086 0.000 0.202 76 L C 1.397 178.208 176.870 -0.098 0.000 1.076 76 L CA 0.699 55.376 54.840 -0.272 0.000 0.761 76 L CB -0.083 41.794 42.059 -0.303 0.000 0.921 76 L HN 0.331 nan 8.230 nan 0.000 0.444 77 R N -0.181 120.291 120.500 -0.047 0.000 2.512 77 R HA 0.217 4.609 4.340 0.086 0.000 0.291 77 R C -2.316 174.002 176.300 0.031 0.000 1.097 77 R CA -1.123 54.979 56.100 0.002 0.000 0.940 77 R CB 1.973 32.284 30.300 0.019 0.000 1.198 77 R HN -0.248 nan 8.270 nan 0.000 0.429 78 P HA 0.216 nan 4.420 nan 0.000 0.255 78 P C -0.275 176.991 177.300 -0.056 0.000 1.248 78 P CA 0.325 63.420 63.100 -0.009 0.000 0.807 78 P CB 0.864 32.555 31.700 -0.015 0.000 1.150 79 G N -0.261 108.498 108.800 -0.070 0.000 2.841 79 G HA2 0.126 4.138 3.960 0.086 0.000 0.684 79 G HA3 0.126 4.138 3.960 0.086 0.000 0.684 79 G C 0.586 175.429 174.900 -0.096 0.000 1.273 79 G CA -0.391 44.669 45.100 -0.067 0.000 0.811 79 G HN 0.137 nan 8.290 nan 0.000 0.631 80 A N 1.185 123.964 122.820 -0.068 0.000 1.873 80 A HA 0.160 4.531 4.320 0.086 0.000 0.215 80 A C 2.054 179.588 177.584 -0.084 0.000 1.186 80 A CA 2.374 54.368 52.037 -0.072 0.000 0.616 80 A CB -0.371 18.607 19.000 -0.037 0.000 0.823 80 A HN 0.859 nan 8.150 nan 0.000 0.442 81 E N -0.538 119.625 120.200 -0.062 0.000 2.110 81 E HA -0.166 4.236 4.350 0.086 0.000 0.193 81 E C 2.155 178.704 176.600 -0.084 0.000 0.988 81 E CA 1.331 57.695 56.400 -0.059 0.000 0.804 81 E CB -0.207 29.470 29.700 -0.039 0.000 0.745 81 E HN 0.618 nan 8.360 nan 0.000 0.458 82 R N 0.424 120.862 120.500 -0.104 0.000 2.081 82 R HA -0.090 4.301 4.340 0.086 0.000 0.235 82 R C 2.146 178.318 176.300 -0.214 0.000 1.131 82 R CA 1.272 57.292 56.100 -0.133 0.000 0.960 82 R CB -0.272 29.951 30.300 -0.128 0.000 0.856 82 R HN 0.181 nan 8.270 nan 0.000 0.436 83 I N 0.820 121.218 120.570 -0.287 0.000 2.286 83 I HA -0.253 3.969 4.170 0.086 0.000 0.248 83 I C 2.511 178.502 176.117 -0.209 0.000 1.115 83 I CA 1.286 62.352 61.300 -0.389 0.000 1.392 83 I CB -0.347 37.422 38.000 -0.384 0.000 1.065 83 I HN 0.339 nan 8.210 nan 0.000 0.418 84 A N 0.611 123.345 122.820 -0.143 0.000 1.898 84 A HA -0.206 4.165 4.320 0.086 0.000 0.216 84 A C 2.298 179.837 177.584 -0.076 0.000 1.181 84 A CA 1.465 53.441 52.037 -0.102 0.000 0.620 84 A CB -0.397 18.548 19.000 -0.091 0.000 0.819 84 A HN 0.304 nan 8.150 nan 0.000 0.442 85 K N -0.505 119.849 120.400 -0.076 0.000 2.147 85 K HA 0.024 4.396 4.320 0.086 0.000 0.205 85 K C 1.382 177.960 176.600 -0.036 0.000 1.049 85 K CA 1.023 57.281 56.287 -0.049 0.000 0.936 85 K CB -0.253 32.220 32.500 -0.046 0.000 0.722 85 K HN 0.467 nan 8.250 nan 0.000 0.446 86 L N -0.730 120.460 121.223 -0.055 0.000 2.591 86 L HA 0.080 4.472 4.340 0.086 0.000 0.228 86 L C 1.119 178.007 176.870 0.029 0.000 1.133 86 L CA 0.427 55.262 54.840 -0.008 0.000 0.880 86 L CB 0.304 42.344 42.059 -0.032 0.000 1.033 86 L HN 0.451 nan 8.230 nan 0.000 0.450 87 G N -0.793 108.007 108.800 0.001 0.000 2.205 87 G HA2 0.016 4.027 3.960 0.086 0.000 0.180 87 G HA3 0.016 4.027 3.960 0.086 0.000 0.180 87 G C 0.502 175.425 174.900 0.038 0.000 1.004 87 G CA -0.318 44.798 45.100 0.027 0.000 0.670 87 G HN 0.747 nan 8.290 nan 0.000 0.496 88 G N -1.563 107.246 108.800 0.014 0.000 2.619 88 G HA2 0.216 4.228 3.960 0.086 0.000 0.686 88 G HA3 0.216 4.228 3.960 0.086 0.000 0.686 88 G C 0.416 175.381 174.900 0.109 0.000 1.256 88 G CA -0.018 45.105 45.100 0.039 0.000 0.826 88 G HN 1.498 nan 8.290 nan 0.000 0.619 89 L N 0.223 121.507 121.223 0.101 0.000 2.093 89 L HA 0.114 4.506 4.340 0.086 0.000 0.208 89 L C 2.489 179.459 176.870 0.166 0.000 1.085 89 L CA 3.002 57.910 54.840 0.113 0.000 0.755 89 L CB -0.807 41.247 42.059 -0.008 0.000 0.904 89 L HN 0.746 nan 8.230 nan 0.000 0.435 90 H N -1.798 117.365 119.070 0.155 0.000 2.321 90 H HA -0.108 4.498 4.556 0.084 0.000 0.300 90 H C 2.529 177.949 175.328 0.152 0.000 1.087 90 H CA 1.782 57.936 56.048 0.176 0.000 1.319 90 H CB -0.358 29.482 29.762 0.130 0.000 1.379 90 H HN 0.403 nan 8.280 nan 0.000 0.501 91 S N -0.352 115.509 115.700 0.269 0.000 2.368 91 S HA -0.180 4.341 4.470 0.086 0.000 0.224 91 S C 2.029 176.752 174.600 0.205 0.000 1.029 91 S CA 0.953 59.264 58.200 0.185 0.000 0.988 91 S CB -0.481 62.804 63.200 0.141 0.000 0.838 91 S HN 0.357 nan 8.310 nan 0.000 0.462 92 F N 3.141 123.130 119.950 0.066 0.000 2.069 92 F HA -0.090 4.493 4.527 0.094 0.000 0.298 92 F C 2.148 177.977 175.800 0.049 0.000 1.113 92 F CA 2.249 60.276 58.000 0.044 0.000 1.214 92 F CB -0.476 38.541 39.000 0.029 0.000 0.978 92 F HN 0.402 nan 8.300 nan 0.000 0.474 93 M N -1.727 117.918 119.600 0.074 0.000 2.441 93 M HA 0.426 4.958 4.480 0.086 0.000 0.244 93 M C 1.315 177.642 176.300 0.044 0.000 1.122 93 M CA 0.929 56.203 55.300 -0.044 0.000 1.041 93 M CB 0.131 32.741 32.600 0.017 0.000 1.438 93 M HN 0.197 nan 8.290 nan 0.000 0.484 94 G N 1.510 110.375 108.800 0.108 0.000 2.182 94 G HA2 -0.239 3.773 3.960 0.086 0.000 0.248 94 G HA3 -0.239 3.773 3.960 0.086 0.000 0.248 94 G C -0.739 174.285 174.900 0.207 0.000 1.042 94 G CA 0.172 45.345 45.100 0.121 0.000 0.775 94 G HN 0.760 nan 8.290 nan 0.000 0.501 95 W N 1.731 123.065 121.300 0.055 0.000 2.361 95 W HA 0.530 5.231 4.660 0.069 0.000 0.314 95 W C 0.049 176.670 176.519 0.171 0.000 1.041 95 W CA -0.129 57.260 57.345 0.073 0.000 1.241 95 W CB 1.348 30.825 29.460 0.029 0.000 1.279 95 W HN 0.265 nan 8.180 nan 0.000 0.436 96 D N 3.660 123.878 120.400 -0.304 0.000 2.395 96 D HA 0.109 4.801 4.640 0.086 0.000 0.213 96 D C 0.356 176.489 176.300 -0.277 0.000 1.110 96 D CA 0.011 53.912 54.000 -0.165 0.000 0.835 96 D CB 0.319 41.026 40.800 -0.155 0.000 0.965 96 D HN 0.210 nan 8.370 nan 0.000 0.505 97 R N 0.260 120.373 120.500 -0.644 0.000 2.541 97 R HA 0.488 4.879 4.340 0.086 0.000 0.254 97 R C -2.404 174.049 176.300 0.255 0.000 1.130 97 R CA -1.944 53.968 56.100 -0.312 0.000 1.152 97 R CB 0.174 30.107 30.300 -0.611 0.000 1.222 97 R HN -0.036 nan 8.270 nan 0.000 0.579 98 P HA -0.005 nan 4.420 nan 0.000 0.267 98 P C -0.832 176.750 177.300 0.470 0.000 1.200 98 P CA 0.759 64.076 63.100 0.362 0.000 0.772 98 P CB 0.417 32.238 31.700 0.202 0.000 0.855 99 I N 2.582 123.343 120.570 0.318 0.000 2.466 99 I HA 0.341 4.563 4.170 0.086 0.000 0.289 99 I C -0.228 175.889 176.117 -0.000 0.000 1.026 99 I CA -0.899 60.446 61.300 0.074 0.000 1.078 99 I CB 1.767 39.705 38.000 -0.105 0.000 1.249 99 I HN 0.176 nan 8.210 nan 0.000 0.429 100 L N 6.805 127.969 121.223 -0.097 0.000 2.289 100 L HA 0.569 4.960 4.340 0.086 0.000 0.285 100 L C -0.017 176.789 176.870 -0.106 0.000 1.049 100 L CA 0.003 54.750 54.840 -0.155 0.000 0.804 100 L CB 1.297 43.182 42.059 -0.291 0.000 1.195 100 L HN 0.705 nan 8.230 nan 0.000 0.428 101 T N -0.076 114.441 114.554 -0.062 0.000 2.823 101 T HA 0.490 4.892 4.350 0.086 0.000 0.279 101 T C -0.476 174.233 174.700 0.014 0.000 0.998 101 T CA -1.004 61.087 62.100 -0.014 0.000 0.994 101 T CB 1.433 70.312 68.868 0.017 0.000 0.960 101 T HN 0.623 nan 8.240 nan 0.000 0.448 102 D N 1.209 121.634 120.400 0.042 0.000 2.414 102 D HA 0.217 4.908 4.640 0.086 0.000 0.251 102 D C 1.354 177.716 176.300 0.104 0.000 1.252 102 D CA -0.496 53.546 54.000 0.070 0.000 0.999 102 D CB 0.404 41.244 40.800 0.067 0.000 1.093 102 D HN 0.507 nan 8.370 nan 0.000 0.515 103 S N -2.127 113.656 115.700 0.139 0.000 2.528 103 S HA 0.262 4.783 4.470 0.086 0.000 0.219 103 S C 1.781 176.555 174.600 0.291 0.000 0.985 103 S CA 0.419 58.760 58.200 0.236 0.000 0.914 103 S CB -0.562 62.840 63.200 0.336 0.000 0.776 103 S HN 1.294 nan 8.310 nan 0.000 0.526 104 G N 0.342 109.272 108.800 0.216 0.000 2.195 104 G HA2 -0.228 3.783 3.960 0.086 0.000 0.246 104 G HA3 -0.228 3.783 3.960 0.086 0.000 0.246 104 G C 1.022 176.017 174.900 0.160 0.000 0.984 104 G CA 0.142 45.361 45.100 0.197 0.000 0.633 104 G HN 0.998 nan 8.290 nan 0.000 0.525 105 G N -0.237 108.695 108.800 0.220 0.000 2.422 105 G HA2 0.004 4.016 3.960 0.086 0.000 0.218 105 G HA3 0.004 4.016 3.960 0.086 0.000 0.218 105 G C 1.351 176.211 174.900 -0.066 0.000 1.140 105 G CA 1.719 46.858 45.100 0.064 0.000 0.775 105 G HN 0.746 nan 8.290 nan 0.000 0.545 106 Y N 1.314 121.523 120.300 -0.151 0.000 2.163 106 Y HA -0.101 4.500 4.550 0.086 0.000 0.288 106 Y C 3.014 178.749 175.900 -0.275 0.000 1.136 106 Y CA 2.064 60.057 58.100 -0.179 0.000 1.147 106 Y CB -0.085 38.294 38.460 -0.136 0.000 0.987 106 Y HN 0.254 nan 8.280 nan 0.000 0.509 107 Q N -0.650 118.951 119.800 -0.331 0.000 2.224 107 Q HA -0.133 4.259 4.340 0.086 0.000 0.203 107 Q C 2.377 177.710 176.000 -1.111 0.000 0.970 107 Q CA 1.529 56.884 55.803 -0.746 0.000 0.865 107 Q CB -0.453 27.783 28.738 -0.838 0.000 0.922 107 Q HN 0.431 nan 8.270 nan 0.000 0.445 108 V N 1.692 121.095 119.914 -0.852 0.000 2.287 108 V HA -0.321 3.851 4.120 0.086 0.000 0.248 108 V C 2.377 178.159 176.094 -0.520 0.000 1.053 108 V CA 2.155 64.001 62.300 -0.756 0.000 1.027 108 V CB -0.542 30.948 31.823 -0.555 0.000 0.646 108 V HN 0.390 nan 8.190 nan 0.000 0.447 109 M N 0.636 119.968 119.600 -0.447 0.000 2.086 109 M HA -0.176 4.356 4.480 0.086 0.000 0.261 109 M C 2.242 178.288 176.300 -0.424 0.000 1.067 109 M CA 2.564 57.639 55.300 -0.375 0.000 1.116 109 M CB -0.146 32.224 32.600 -0.382 0.000 1.348 109 M HN 0.528 nan 8.290 nan 0.000 0.407 110 S N -0.971 114.362 115.700 -0.612 0.000 2.470 110 S HA 0.060 4.582 4.470 0.086 0.000 0.222 110 S C 1.380 175.768 174.600 -0.354 0.000 1.024 110 S CA 0.283 58.194 58.200 -0.482 0.000 0.931 110 S CB -0.034 62.810 63.200 -0.592 0.000 0.791 110 S HN 0.449 nan 8.310 nan 0.000 0.513 111 L N 1.780 122.726 121.223 -0.461 0.000 2.609 111 L HA 0.404 4.796 4.340 0.086 0.000 0.230 111 L C 1.326 178.073 176.870 -0.205 0.000 1.064 111 L CA 0.442 55.064 54.840 -0.365 0.000 0.873 111 L CB -0.155 41.557 42.059 -0.577 0.000 1.139 111 L HN 0.435 nan 8.230 nan 0.000 0.490 112 S N -0.904 114.668 115.700 -0.214 0.000 2.645 112 S HA 0.606 5.127 4.470 0.086 0.000 0.266 112 S C 0.324 174.977 174.600 0.088 0.000 1.258 112 S CA -0.461 57.785 58.200 0.076 0.000 0.990 112 S CB 1.284 64.567 63.200 0.139 0.000 0.967 112 S HN 0.159 nan 8.310 nan 0.000 0.556 113 S N 0.566 116.378 115.700 0.187 0.000 2.726 113 S HA 0.582 5.104 4.470 0.086 0.000 0.308 113 S C 0.091 174.784 174.600 0.155 0.000 1.115 113 S CA -1.145 57.137 58.200 0.136 0.000 0.965 113 S CB 0.327 63.603 63.200 0.126 0.000 1.145 113 S HN 0.924 nan 8.310 nan 0.000 0.532 114 L N 0.629 121.916 121.223 0.108 0.000 3.941 114 L HA -0.185 4.207 4.340 0.086 0.000 0.455 114 L C 0.842 177.787 176.870 0.124 0.000 1.179 114 L CA 0.499 55.398 54.840 0.098 0.000 0.782 114 L CB -2.539 39.573 42.059 0.088 0.000 1.679 114 L HN 1.019 nan 8.230 nan 0.000 0.871 115 T N -2.447 112.183 114.554 0.126 0.000 2.899 115 T HA 0.596 4.998 4.350 0.086 0.000 0.295 115 T C 0.223 174.999 174.700 0.126 0.000 1.033 115 T CA 0.156 62.354 62.100 0.163 0.000 1.084 115 T CB 1.817 70.767 68.868 0.137 0.000 0.979 115 T HN 0.419 nan 8.240 nan 0.000 0.532 116 K N 2.776 123.267 120.400 0.151 0.000 2.604 116 K HA 0.444 4.816 4.320 0.086 0.000 0.247 116 K C -0.149 176.542 176.600 0.152 0.000 0.956 116 K CA -0.989 55.372 56.287 0.123 0.000 0.896 116 K CB 0.773 33.334 32.500 0.102 0.000 1.131 116 K HN 0.927 nan 8.250 nan 0.000 0.440 117 Q N 0.594 120.479 119.800 0.141 0.000 2.230 117 Q HA 0.780 5.172 4.340 0.086 0.000 0.253 117 Q C -0.116 175.986 176.000 0.171 0.000 0.919 117 Q CA -0.777 55.136 55.803 0.183 0.000 0.908 117 Q CB 1.562 30.394 28.738 0.158 0.000 1.245 117 Q HN 0.719 nan 8.270 nan 0.000 0.437 118 S N -0.162 115.681 115.700 0.238 0.000 2.688 118 S HA 0.179 4.700 4.470 0.086 0.000 0.275 118 S C 0.356 175.166 174.600 0.349 0.000 1.175 118 S CA -0.686 57.643 58.200 0.215 0.000 0.818 118 S CB 1.360 64.656 63.200 0.159 0.000 1.157 118 S HN 0.703 nan 8.310 nan 0.000 0.482 119 E N 0.508 120.879 120.200 0.285 0.000 2.204 119 E HA -0.079 4.322 4.350 0.086 0.000 0.195 119 E C 1.391 178.289 176.600 0.496 0.000 0.990 119 E CA 1.562 58.199 56.400 0.396 0.000 0.821 119 E CB -0.142 29.702 29.700 0.241 0.000 0.750 119 E HN 0.548 nan 8.360 nan 0.000 0.477 120 E N -0.464 119.898 120.200 0.270 0.000 2.208 120 E HA 0.131 4.533 4.350 0.086 0.000 0.193 120 E C 0.990 177.568 176.600 -0.037 0.000 0.988 120 E CA 1.004 57.469 56.400 0.109 0.000 0.828 120 E CB 0.261 29.996 29.700 0.059 0.000 0.763 120 E HN 0.305 nan 8.360 nan 0.000 0.478 121 G N -0.870 107.996 108.800 0.109 0.000 2.403 121 G HA2 0.134 4.146 3.960 0.086 0.000 0.223 121 G HA3 0.134 4.146 3.960 0.086 0.000 0.223 121 G C -1.613 173.432 174.900 0.241 0.000 1.287 121 G CA -0.191 44.914 45.100 0.008 0.000 0.982 121 G HN 0.142 nan 8.290 nan 0.000 0.471 122 V N 0.846 120.894 119.914 0.223 0.000 2.808 122 V HA 0.815 4.987 4.120 0.086 0.000 0.308 122 V C -0.014 176.267 176.094 0.313 0.000 1.099 122 V CA 0.658 63.137 62.300 0.298 0.000 0.920 122 V CB 1.839 33.882 31.823 0.367 0.000 1.014 122 V HN 1.890 nan 8.190 nan 0.000 0.425 123 T N 3.748 118.460 114.554 0.264 0.000 2.925 123 T HA 0.914 5.315 4.350 0.086 0.000 0.285 123 T C -0.782 174.117 174.700 0.331 0.000 1.021 123 T CA -0.435 61.784 62.100 0.199 0.000 1.042 123 T CB 1.571 70.478 68.868 0.064 0.000 1.037 123 T HN 1.443 nan 8.240 nan 0.000 0.481 124 F N -2.789 117.228 119.950 0.112 0.000 2.741 124 F HA 0.812 5.390 4.527 0.086 0.000 0.311 124 F C -0.809 175.085 175.800 0.157 0.000 1.149 124 F CA -1.481 56.596 58.000 0.130 0.000 0.930 124 F CB 0.447 39.543 39.000 0.159 0.000 1.312 124 F HN 0.838 nan 8.300 nan 0.000 0.450 125 K N 0.755 121.352 120.400 0.328 0.000 2.159 125 K HA 0.709 5.081 4.320 0.086 0.000 0.266 125 K C -0.037 176.812 176.600 0.415 0.000 0.975 125 K CA -0.488 55.947 56.287 0.247 0.000 0.865 125 K CB 1.203 33.799 32.500 0.160 0.000 1.087 125 K HN 1.053 nan 8.250 nan 0.000 0.446 126 S N 1.998 117.912 115.700 0.358 0.000 2.558 126 S HA 0.058 4.580 4.470 0.086 0.000 0.288 126 S C 0.609 175.396 174.600 0.312 0.000 1.318 126 S CA -0.359 58.049 58.200 0.347 0.000 1.056 126 S CB -0.139 63.184 63.200 0.206 0.000 0.853 126 S HN 0.927 nan 8.310 nan 0.000 0.505 133 H N 2.155 120.863 119.070 -0.603 0.000 2.960 133 H HA 0.815 5.423 4.556 0.087 0.000 0.338 133 H C -0.696 174.150 175.328 -0.803 0.000 1.261 133 H CA -0.906 54.689 56.048 -0.754 0.000 1.136 133 H CB 2.240 31.414 29.762 -0.981 0.000 1.875 133 H HN 0.649 nan 8.280 nan 0.000 0.550 134 M N 1.956 121.390 119.600 -0.277 0.000 2.501 134 M HA 0.459 4.991 4.480 0.086 0.000 0.293 134 M C -2.044 174.332 176.300 0.127 0.000 1.192 134 M CA -0.587 54.685 55.300 -0.046 0.000 0.886 134 M CB 2.274 34.836 32.600 -0.064 0.000 1.710 134 M HN 0.555 nan 8.290 nan 0.000 0.457 135 L N 2.308 123.628 121.223 0.162 0.000 2.409 135 L HA 0.775 5.167 4.340 0.086 0.000 0.262 135 L C -0.606 175.996 176.870 -0.446 0.000 0.992 135 L CA -0.385 54.367 54.840 -0.147 0.000 0.817 135 L CB 2.551 44.526 42.059 -0.140 0.000 1.350 135 L HN 0.986 nan 8.230 nan 0.000 0.411 136 S N 0.310 115.535 115.700 -0.791 0.000 2.615 136 S HA 0.547 5.069 4.470 0.086 0.000 0.269 136 S C -2.669 171.393 174.600 -0.897 0.000 1.161 136 S CA -1.165 56.554 58.200 -0.802 0.000 0.817 136 S CB 1.973 64.921 63.200 -0.420 0.000 1.131 136 S HN 0.271 nan 8.310 nan 0.000 0.467 137 P HA -0.135 nan 4.420 nan 0.000 0.216 137 P C 0.971 178.171 177.300 -0.165 0.000 1.157 137 P CA 1.736 64.709 63.100 -0.212 0.000 0.880 137 P CB -0.020 31.595 31.700 -0.141 0.000 0.791 138 E N -1.135 118.960 120.200 -0.174 0.000 2.028 138 E HA -0.187 4.215 4.350 0.086 0.000 0.191 138 E C 2.167 178.700 176.600 -0.112 0.000 0.988 138 E CA 1.077 57.416 56.400 -0.103 0.000 0.799 138 E CB -0.638 29.008 29.700 -0.091 0.000 0.755 138 E HN -0.002 nan 8.360 nan 0.000 0.447 139 R N 0.484 120.883 120.500 -0.169 0.000 2.092 139 R HA -0.010 4.382 4.340 0.086 0.000 0.231 139 R C 2.295 178.514 176.300 -0.135 0.000 1.119 139 R CA 1.702 57.717 56.100 -0.142 0.000 0.970 139 R CB -0.897 29.307 30.300 -0.159 0.000 0.864 139 R HN 0.161 nan 8.270 nan 0.000 0.440 140 S N -0.356 115.203 115.700 -0.234 0.000 2.355 140 S HA -0.030 4.491 4.470 0.086 0.000 0.222 140 S C 1.819 176.419 174.600 -0.001 0.000 1.031 140 S CA 1.160 59.274 58.200 -0.143 0.000 0.993 140 S CB -0.211 62.849 63.200 -0.234 0.000 0.859 140 S HN 0.302 nan 8.310 nan 0.000 0.453 141 I N 2.022 122.604 120.570 0.019 0.000 2.286 141 I HA -0.091 4.131 4.170 0.086 0.000 0.248 141 I C 2.524 178.697 176.117 0.094 0.000 1.115 141 I CA 1.360 62.722 61.300 0.103 0.000 1.392 141 I CB -1.522 36.559 38.000 0.135 0.000 1.065 141 I HN 0.550 nan 8.210 nan 0.000 0.418 142 E N 1.253 121.478 120.200 0.041 0.000 2.051 142 E HA -0.214 4.188 4.350 0.086 0.000 0.192 142 E C 2.414 179.069 176.600 0.090 0.000 0.991 142 E CA 1.284 57.718 56.400 0.058 0.000 0.799 142 E CB -0.028 29.678 29.700 0.010 0.000 0.748 142 E HN 0.423 nan 8.360 nan 0.000 0.449 143 I N 0.877 121.473 120.570 0.044 0.000 2.286 143 I HA -0.298 3.923 4.170 0.086 0.000 0.248 143 I C 2.587 178.735 176.117 0.052 0.000 1.115 143 I CA 1.226 62.547 61.300 0.035 0.000 1.392 143 I CB -0.278 37.732 38.000 0.017 0.000 1.065 143 I HN 0.236 nan 8.210 nan 0.000 0.418 144 Q N -0.469 119.380 119.800 0.081 0.000 2.170 144 Q HA -0.281 4.111 4.340 0.086 0.000 0.203 144 Q C 2.094 178.160 176.000 0.110 0.000 0.976 144 Q CA 1.733 57.592 55.803 0.094 0.000 0.858 144 Q CB -0.303 28.508 28.738 0.121 0.000 0.907 144 Q HN 0.581 nan 8.270 nan 0.000 0.433 145 H N 0.730 119.821 119.070 0.035 0.000 2.357 145 H HA -0.061 4.548 4.556 0.087 0.000 0.301 145 H C 1.778 177.111 175.328 0.009 0.000 1.082 145 H CA 1.419 57.475 56.048 0.013 0.000 1.342 145 H CB -0.141 29.609 29.762 -0.019 0.000 1.389 145 H HN 0.111 nan 8.280 nan 0.000 0.511 146 L N -0.139 121.036 121.223 -0.081 0.000 2.131 146 L HA -0.145 4.247 4.340 0.086 0.000 0.210 146 L C 2.320 179.110 176.870 -0.133 0.000 1.092 146 L CA 0.871 55.620 54.840 -0.150 0.000 0.759 146 L CB -0.293 41.738 42.059 -0.047 0.000 0.903 146 L HN 0.329 nan 8.230 nan 0.000 0.435 147 L N -0.574 120.608 121.223 -0.069 0.000 2.217 147 L HA 0.028 4.419 4.340 0.086 0.000 0.211 147 L C 1.502 178.370 176.870 -0.004 0.000 1.107 147 L CA 0.777 55.593 54.840 -0.040 0.000 0.783 147 L CB -0.597 41.453 42.059 -0.014 0.000 0.919 147 L HN 0.492 nan 8.230 nan 0.000 0.442 148 G N 0.211 108.998 108.800 -0.021 0.000 2.142 148 G HA2 -0.271 3.740 3.960 0.086 0.000 0.225 148 G HA3 -0.271 3.740 3.960 0.086 0.000 0.225 148 G C 0.328 175.339 174.900 0.185 0.000 1.015 148 G CA 0.304 45.437 45.100 0.055 0.000 0.716 148 G HN 0.311 nan 8.290 nan 0.000 0.508 149 S N -0.383 115.396 115.700 0.131 0.000 2.558 149 S HA 0.268 4.790 4.470 0.086 0.000 0.288 149 S C 1.414 176.123 174.600 0.181 0.000 1.318 149 S CA 0.778 59.064 58.200 0.143 0.000 1.056 149 S CB 0.453 63.709 63.200 0.093 0.000 0.853 149 S HN 0.296 nan 8.310 nan 0.000 0.505 150 D N 3.064 123.576 120.400 0.187 0.000 2.201 150 D HA 0.132 4.823 4.640 0.086 0.000 0.209 150 D C 0.236 176.601 176.300 0.109 0.000 0.961 150 D CA 0.973 55.072 54.000 0.165 0.000 0.861 150 D CB 0.190 41.098 40.800 0.181 0.000 0.997 150 D HN 0.511 nan 8.370 nan 0.000 0.486 151 I N 2.050 122.621 120.570 0.002 0.000 2.382 151 I HA 0.156 4.377 4.170 0.086 0.000 0.286 151 I C -0.511 175.522 176.117 -0.140 0.000 1.002 151 I CA -0.641 60.560 61.300 -0.166 0.000 1.135 151 I CB 2.457 40.179 38.000 -0.463 0.000 1.288 151 I HN -0.356 nan 8.210 nan 0.000 0.448 152 V N 6.731 126.608 119.914 -0.063 0.000 2.439 152 V HA 0.383 4.555 4.120 0.086 0.000 0.282 152 V C 0.359 176.426 176.094 -0.045 0.000 1.039 152 V CA -0.532 61.780 62.300 0.020 0.000 0.913 152 V CB 1.467 33.410 31.823 0.199 0.000 0.983 152 V HN 0.573 nan 8.190 nan 0.000 0.460 153 M N 3.668 123.272 119.600 0.007 0.000 2.209 153 M HA 0.507 5.039 4.480 0.086 0.000 0.355 153 M C 0.353 176.694 176.300 0.068 0.000 1.171 153 M CA -0.557 54.758 55.300 0.025 0.000 1.069 153 M CB 1.185 33.815 32.600 0.049 0.000 1.622 153 M HN 0.746 nan 8.290 nan 0.000 0.459 154 A N 3.323 126.156 122.820 0.022 0.000 2.520 154 A HA 0.169 4.541 4.320 0.086 0.000 0.235 154 A C -0.450 177.229 177.584 0.159 0.000 1.065 154 A CA -0.067 52.020 52.037 0.083 0.000 0.764 154 A CB -0.126 18.856 19.000 -0.029 0.000 1.002 154 A HN 0.739 nan 8.150 nan 0.000 0.502 155 F N 2.803 122.804 119.950 0.086 0.000 2.438 155 F HA 0.443 5.021 4.527 0.085 0.000 0.356 155 F C 0.278 176.245 175.800 0.278 0.000 1.099 155 F CA 0.037 58.110 58.000 0.122 0.000 1.185 155 F CB 0.629 39.652 39.000 0.039 0.000 1.115 155 F HN 0.789 nan 8.300 nan 0.000 0.526 156 D N 3.132 123.350 120.400 -0.303 0.000 2.781 156 D HA 0.240 4.932 4.640 0.086 0.000 0.295 156 D C -1.596 174.566 176.300 -0.230 0.000 1.143 156 D CA -0.818 53.142 54.000 -0.067 0.000 1.076 156 D CB 0.958 41.717 40.800 -0.067 0.000 1.444 156 D HN 0.552 nan 8.370 nan 0.000 0.567 157 E N -0.332 119.736 120.200 -0.219 0.000 2.155 157 E HA 0.429 4.831 4.350 0.086 0.000 0.264 157 E C -0.879 175.629 176.600 -0.153 0.000 0.886 157 E CA -0.754 55.511 56.400 -0.225 0.000 0.752 157 E CB 0.992 30.455 29.700 -0.395 0.000 1.133 157 E HN 0.435 nan 8.360 nan 0.000 0.414 158 C N 2.938 122.178 119.300 -0.099 0.000 2.700 158 C HA 0.234 4.745 4.460 0.086 0.000 0.397 158 C C 0.320 175.287 174.990 -0.037 0.000 1.301 158 C CA 0.098 59.092 59.018 -0.041 0.000 2.219 158 C CB 0.280 28.027 27.740 0.012 0.000 2.699 158 C HN 0.665 nan 8.230 nan 0.000 0.669 159 T N 4.193 118.746 114.554 -0.003 0.000 2.809 159 T HA 0.395 4.797 4.350 0.086 0.000 0.284 159 T C -2.391 172.339 174.700 0.050 0.000 0.992 159 T CA -0.415 61.695 62.100 0.016 0.000 0.957 159 T CB 1.394 70.282 68.868 0.033 0.000 0.942 159 T HN 0.493 nan 8.240 nan 0.000 0.439 160 P HA 0.251 nan 4.420 nan 0.000 0.273 160 P C -1.386 175.985 177.300 0.118 0.000 1.250 160 P CA -0.506 62.634 63.100 0.067 0.000 0.793 160 P CB 0.424 32.138 31.700 0.024 0.000 1.011 161 Y N 1.470 121.769 120.300 -0.001 0.000 2.361 161 Y HA 0.446 5.048 4.550 0.086 0.000 0.337 161 Y C -2.290 173.607 175.900 -0.006 0.000 0.965 161 Y CA -2.405 55.688 58.100 -0.011 0.000 1.091 161 Y CB 0.919 39.364 38.460 -0.026 0.000 1.182 161 Y HN 0.324 nan 8.280 nan 0.000 0.450 162 P HA 0.559 nan 4.420 nan 0.000 0.274 162 P C -1.593 175.600 177.300 -0.179 0.000 1.246 162 P CA -0.431 62.256 63.100 -0.689 0.000 0.795 162 P CB 1.509 32.860 31.700 -0.582 0.000 1.006 163 A N 0.663 123.466 122.820 -0.029 0.000 2.449 163 A HA 0.612 4.983 4.320 0.086 0.000 0.302 163 A C 0.203 177.886 177.584 0.167 0.000 1.048 163 A CA -0.531 51.552 52.037 0.076 0.000 0.708 163 A CB 1.037 20.112 19.000 0.125 0.000 1.274 163 A HN 0.660 nan 8.150 nan 0.000 0.410 164 T N 0.128 114.735 114.554 0.088 0.000 2.860 164 T HA 0.400 4.801 4.350 0.086 0.000 0.299 164 T C -1.864 172.846 174.700 0.018 0.000 1.045 164 T CA -0.996 61.142 62.100 0.063 0.000 1.071 164 T CB 0.579 69.446 68.868 -0.002 0.000 0.985 164 T HN 0.261 nan 8.240 nan 0.000 0.537 165 P HA -0.105 nan 4.420 nan 0.000 0.216 165 P C 1.939 179.112 177.300 -0.212 0.000 1.150 165 P CA 1.060 63.880 63.100 -0.467 0.000 0.837 165 P CB -0.068 31.275 31.700 -0.595 0.000 0.786 166 S N -0.896 114.727 115.700 -0.129 0.000 2.356 166 S HA -0.180 4.341 4.470 0.086 0.000 0.223 166 S C 2.044 176.612 174.600 -0.054 0.000 1.032 166 S CA 1.257 59.406 58.200 -0.085 0.000 1.005 166 S CB -0.490 62.672 63.200 -0.064 0.000 0.867 166 S HN -0.084 nan 8.310 nan 0.000 0.449 167 R N 0.754 121.235 120.500 -0.031 0.000 2.073 167 R HA 0.068 4.460 4.340 0.086 0.000 0.234 167 R C 2.652 178.954 176.300 0.003 0.000 1.134 167 R CA 1.489 57.581 56.100 -0.013 0.000 0.952 167 R CB -0.712 29.588 30.300 -0.000 0.000 0.850 167 R HN 0.507 nan 8.270 nan 0.000 0.433 168 A N 0.486 123.334 122.820 0.047 0.000 1.933 168 A HA -0.108 4.263 4.320 0.086 0.000 0.218 168 A C 2.279 179.887 177.584 0.039 0.000 1.175 168 A CA 1.754 53.852 52.037 0.101 0.000 0.628 168 A CB -0.752 18.427 19.000 0.299 0.000 0.814 168 A HN 0.422 nan 8.150 nan 0.000 0.444 169 A N -0.755 122.059 122.820 -0.009 0.000 1.897 169 A HA 0.008 4.380 4.320 0.086 0.000 0.215 169 A C 2.425 179.982 177.584 -0.045 0.000 1.181 169 A CA 1.833 53.852 52.037 -0.030 0.000 0.620 169 A CB -0.765 18.200 19.000 -0.059 0.000 0.821 169 A HN 0.435 nan 8.150 nan 0.000 0.443 170 S N -0.274 115.394 115.700 -0.053 0.000 2.356 170 S HA -0.159 4.363 4.470 0.086 0.000 0.223 170 S C 2.336 176.872 174.600 -0.106 0.000 1.032 170 S CA 1.590 59.747 58.200 -0.071 0.000 1.005 170 S CB -0.383 62.779 63.200 -0.063 0.000 0.867 170 S HN 0.695 nan 8.310 nan 0.000 0.449 171 S N 1.044 116.687 115.700 -0.096 0.000 2.383 171 S HA -0.046 4.476 4.470 0.086 0.000 0.227 171 S C 1.954 176.465 174.600 -0.149 0.000 1.026 171 S CA 1.037 59.153 58.200 -0.140 0.000 0.981 171 S CB -0.366 62.778 63.200 -0.093 0.000 0.818 171 S HN 0.413 nan 8.310 nan 0.000 0.472 172 M N 1.279 120.829 119.600 -0.084 0.000 2.086 172 M HA -0.095 4.436 4.480 0.086 0.000 0.261 172 M C 1.822 178.070 176.300 -0.086 0.000 1.067 172 M CA 1.903 57.164 55.300 -0.066 0.000 1.116 172 M CB -1.020 31.571 32.600 -0.015 0.000 1.348 172 M HN 0.402 nan 8.290 nan 0.000 0.407 173 E N -0.235 119.914 120.200 -0.085 0.000 2.085 173 E HA -0.263 4.139 4.350 0.086 0.000 0.194 173 E C 2.127 178.647 176.600 -0.133 0.000 0.994 173 E CA 1.736 58.088 56.400 -0.080 0.000 0.801 173 E CB -0.345 29.317 29.700 -0.064 0.000 0.743 173 E HN 0.521 nan 8.360 nan 0.000 0.453 174 R N 0.672 121.031 120.500 -0.234 0.000 2.081 174 R HA -0.113 4.278 4.340 0.086 0.000 0.235 174 R C 2.263 178.238 176.300 -0.540 0.000 1.131 174 R CA 1.710 57.543 56.100 -0.444 0.000 0.960 174 R CB -0.119 29.817 30.300 -0.607 0.000 0.856 174 R HN -0.017 nan 8.270 nan 0.000 0.436 175 S N 0.360 115.834 115.700 -0.376 0.000 2.382 175 S HA -0.106 4.416 4.470 0.086 0.000 0.228 175 S C 1.821 176.410 174.600 -0.018 0.000 1.027 175 S CA 1.340 59.420 58.200 -0.200 0.000 0.991 175 S CB -0.051 63.066 63.200 -0.139 0.000 0.823 175 S HN 0.314 nan 8.310 nan 0.000 0.469 176 M N 1.049 120.635 119.600 -0.023 0.000 2.200 176 M HA 0.061 4.592 4.480 0.086 0.000 0.265 176 M C 2.013 178.384 176.300 0.118 0.000 1.066 176 M CA 1.148 56.486 55.300 0.062 0.000 1.127 176 M CB -1.176 31.453 32.600 0.047 0.000 1.379 176 M HN 0.255 nan 8.290 nan 0.000 0.420 177 R N -0.778 119.774 120.500 0.085 0.000 2.091 177 R HA -0.201 4.191 4.340 0.086 0.000 0.238 177 R C 2.049 178.563 176.300 0.356 0.000 1.136 177 R CA 1.562 57.767 56.100 0.176 0.000 0.959 177 R CB -0.369 30.016 30.300 0.142 0.000 0.856 177 R HN 0.384 nan 8.270 nan 0.000 0.437 178 W N 0.433 121.789 121.300 0.094 0.000 2.425 178 W HA 0.078 4.790 4.660 0.086 0.000 0.277 178 W C 2.364 178.969 176.519 0.144 0.000 1.231 178 W CA 0.338 57.760 57.345 0.129 0.000 1.248 178 W CB -0.802 28.739 29.460 0.134 0.000 1.117 178 W HN 0.186 nan 8.180 nan 0.000 0.568 179 A N 0.423 123.452 122.820 0.349 0.000 1.902 179 A HA -0.230 4.142 4.320 0.086 0.000 0.217 179 A C 2.056 179.863 177.584 0.372 0.000 1.181 179 A CA 2.301 54.530 52.037 0.320 0.000 0.623 179 A CB -0.624 18.531 19.000 0.259 0.000 0.818 179 A HN 0.103 nan 8.150 nan 0.000 0.443 180 K N 0.132 120.699 120.400 0.278 0.000 2.057 180 K HA -0.047 4.325 4.320 0.086 0.000 0.206 180 K C 2.055 178.755 176.600 0.167 0.000 1.050 180 K CA 1.590 57.991 56.287 0.190 0.000 0.935 180 K CB -0.368 32.220 32.500 0.147 0.000 0.715 180 K HN 0.443 nan 8.250 nan 0.000 0.439 181 R N -0.181 120.433 120.500 0.191 0.000 2.096 181 R HA -0.022 4.369 4.340 0.086 0.000 0.235 181 R C 2.362 178.743 176.300 0.135 0.000 1.127 181 R CA 1.609 57.792 56.100 0.139 0.000 0.968 181 R CB -0.259 30.112 30.300 0.119 0.000 0.861 181 R HN 0.147 nan 8.270 nan 0.000 0.440 182 S N 0.390 116.205 115.700 0.192 0.000 2.368 182 S HA -0.149 4.373 4.470 0.086 0.000 0.224 182 S C 1.776 176.503 174.600 0.211 0.000 1.029 182 S CA 1.276 59.597 58.200 0.202 0.000 0.988 182 S CB -0.183 63.164 63.200 0.245 0.000 0.838 182 S HN 0.216 nan 8.310 nan 0.000 0.462 183 R N 1.914 122.535 120.500 0.201 0.000 2.080 183 R HA -0.123 4.269 4.340 0.086 0.000 0.236 183 R C 1.481 177.848 176.300 0.111 0.000 1.137 183 R CA 2.020 58.172 56.100 0.086 0.000 0.943 183 R CB -0.755 29.499 30.300 -0.077 0.000 0.846 183 R HN 0.214 nan 8.270 nan 0.000 0.431 184 D N -0.194 120.262 120.400 0.092 0.000 2.144 184 D HA -0.070 4.622 4.640 0.086 0.000 0.200 184 D C 1.708 178.056 176.300 0.080 0.000 0.978 184 D CA 1.629 55.672 54.000 0.072 0.000 0.833 184 D CB -0.387 40.446 40.800 0.054 0.000 0.961 184 D HN 0.410 nan 8.370 nan 0.000 0.470 185 A N 0.275 123.152 122.820 0.095 0.000 1.902 185 A HA -0.154 4.217 4.320 0.086 0.000 0.217 185 A C 2.118 179.754 177.584 0.088 0.000 1.181 185 A CA 0.940 53.017 52.037 0.067 0.000 0.623 185 A CB -0.992 18.041 19.000 0.055 0.000 0.818 185 A HN 0.252 nan 8.150 nan 0.000 0.443 186 F N 1.229 121.180 119.950 0.001 0.000 2.102 186 F HA -0.189 4.389 4.527 0.085 0.000 0.298 186 F C 1.668 177.454 175.800 -0.024 0.000 1.105 186 F CA 2.198 60.196 58.000 -0.003 0.000 1.239 186 F CB -0.111 38.909 39.000 0.033 0.000 0.991 186 F HN 0.228 nan 8.300 nan 0.000 0.474 187 D N -0.545 119.975 120.400 0.199 0.000 2.264 187 D HA -0.099 4.592 4.640 0.086 0.000 0.208 187 D C 2.320 178.603 176.300 -0.027 0.000 0.966 187 D CA 1.129 55.178 54.000 0.082 0.000 0.864 187 D CB -0.220 40.640 40.800 0.101 0.000 0.933 187 D HN 0.238 nan 8.370 nan 0.000 0.499 188 S N -0.161 115.520 115.700 -0.033 0.000 2.489 188 S HA -0.041 4.480 4.470 0.086 0.000 0.228 188 S C 1.182 175.718 174.600 -0.106 0.000 0.995 188 S CA 0.006 58.173 58.200 -0.055 0.000 0.934 188 S CB 0.313 63.492 63.200 -0.036 0.000 0.771 188 S HN 0.144 nan 8.310 nan 0.000 0.522 189 R N 1.796 122.191 120.500 -0.174 0.000 2.280 189 R HA 0.190 4.581 4.340 0.086 0.000 0.326 189 R C 0.713 176.856 176.300 -0.261 0.000 1.080 189 R CA -0.379 55.568 56.100 -0.255 0.000 1.002 189 R CB 0.147 30.219 30.300 -0.380 0.000 1.136 189 R HN -0.070 nan 8.270 nan 0.000 0.509 190 K N 1.815 122.113 120.400 -0.170 0.000 2.057 190 K HA -0.198 4.174 4.320 0.086 0.000 0.207 190 K C 1.242 177.765 176.600 -0.128 0.000 1.049 190 K CA 1.299 57.510 56.287 -0.127 0.000 0.931 190 K CB 0.138 32.593 32.500 -0.074 0.000 0.714 190 K HN 0.646 nan 8.250 nan 0.000 0.440 191 E N 1.047 121.178 120.200 -0.114 0.000 2.110 191 E HA -0.234 4.168 4.350 0.086 0.000 0.193 191 E C 2.131 178.685 176.600 -0.076 0.000 0.988 191 E CA 1.148 57.518 56.400 -0.050 0.000 0.804 191 E CB 0.146 29.868 29.700 0.037 0.000 0.745 191 E HN 0.338 nan 8.360 nan 0.000 0.458 192 Q N -0.184 119.496 119.800 -0.200 0.000 2.049 192 Q HA -0.115 4.277 4.340 0.086 0.000 0.198 192 Q C 2.028 177.714 176.000 -0.523 0.000 0.971 192 Q CA 1.313 56.934 55.803 -0.304 0.000 0.833 192 Q CB -0.126 28.338 28.738 -0.457 0.000 0.896 192 Q HN 0.255 nan 8.270 nan 0.000 0.434 193 A N 0.589 123.065 122.820 -0.573 0.000 1.972 193 A HA -0.194 4.177 4.320 0.086 0.000 0.219 193 A C 1.625 179.171 177.584 -0.062 0.000 1.169 193 A CA 1.620 53.423 52.037 -0.391 0.000 0.635 193 A CB -0.336 18.552 19.000 -0.188 0.000 0.810 193 A HN 0.515 nan 8.150 nan 0.000 0.446 194 E N -0.945 119.217 120.200 -0.063 0.000 2.385 194 E HA 0.018 4.420 4.350 0.086 0.000 0.194 194 E C 0.855 177.482 176.600 0.044 0.000 1.013 194 E CA 0.349 56.755 56.400 0.011 0.000 0.866 194 E CB 0.140 29.838 29.700 -0.004 0.000 0.832 194 E HN 0.562 nan 8.360 nan 0.000 0.500 195 N N -0.610 118.113 118.700 0.037 0.000 2.239 195 N HA 0.145 4.936 4.740 0.086 0.000 0.208 195 N C -0.123 175.461 175.510 0.122 0.000 1.200 195 N CA 0.155 53.247 53.050 0.070 0.000 0.895 195 N CB 1.335 39.847 38.487 0.042 0.000 1.085 195 N HN -0.043 nan 8.380 nan 0.000 0.500 196 A N 0.515 123.431 122.820 0.160 0.000 2.309 196 A HA 0.886 5.258 4.320 0.086 0.000 0.317 196 A C -0.710 177.117 177.584 0.404 0.000 1.134 196 A CA -0.438 51.759 52.037 0.266 0.000 0.866 196 A CB 1.279 20.448 19.000 0.283 0.000 1.329 196 A HN 0.092 nan 8.150 nan 0.000 0.477 197 A N -0.685 122.306 122.820 0.284 0.000 2.354 197 A HA 0.733 5.105 4.320 0.086 0.000 0.321 197 A C -1.319 176.164 177.584 -0.167 0.000 1.125 197 A CA -0.452 51.603 52.037 0.030 0.000 0.799 197 A CB 1.199 20.079 19.000 -0.200 0.000 1.293 197 A HN 1.453 nan 8.150 nan 0.000 0.452 198 L N 1.378 122.342 121.223 -0.433 0.000 2.349 198 L HA 0.746 5.138 4.340 0.086 0.000 0.278 198 L C -1.797 175.110 176.870 0.061 0.000 0.996 198 L CA -0.309 54.257 54.840 -0.458 0.000 0.825 198 L CB 0.909 42.377 42.059 -0.984 0.000 1.243 198 L HN 0.519 nan 8.230 nan 0.000 0.412 199 F N 2.537 122.326 119.950 -0.268 0.000 2.422 199 F HA 0.780 5.359 4.527 0.087 0.000 0.333 199 F C 0.967 176.390 175.800 -0.628 0.000 1.095 199 F CA -1.157 56.631 58.000 -0.354 0.000 1.038 199 F CB 1.862 40.732 39.000 -0.216 0.000 1.156 199 F HN 0.545 nan 8.300 nan 0.000 0.483 200 G N 2.243 110.448 108.800 -0.992 0.000 2.434 200 G HA2 0.676 4.688 3.960 0.086 0.000 0.330 200 G HA3 0.676 4.688 3.960 0.086 0.000 0.330 200 G C -1.157 173.443 174.900 -0.501 0.000 1.155 200 G CA -0.651 43.674 45.100 -1.293 0.000 0.917 200 G HN 0.505 nan 8.290 nan 0.000 0.493 201 I N 0.767 121.144 120.570 -0.321 0.000 2.382 201 I HA 0.238 4.460 4.170 0.086 0.000 0.286 201 I C 0.211 176.265 176.117 -0.104 0.000 1.002 201 I CA -0.540 60.663 61.300 -0.162 0.000 1.135 201 I CB 2.001 39.919 38.000 -0.137 0.000 1.288 201 I HN 0.396 nan 8.210 nan 0.000 0.448 202 Q N 6.022 125.784 119.800 -0.064 0.000 2.304 202 Q HA 0.207 4.599 4.340 0.086 0.000 0.260 202 Q C -0.801 175.172 176.000 -0.045 0.000 0.965 202 Q CA -0.184 55.598 55.803 -0.034 0.000 0.898 202 Q CB 1.036 29.761 28.738 -0.022 0.000 1.196 202 Q HN 0.529 nan 8.270 nan 0.000 0.402 203 Q N 1.232 121.016 119.800 -0.026 0.000 2.852 203 Q HA 0.552 4.944 4.340 0.086 0.000 0.262 203 Q C 0.164 176.178 176.000 0.024 0.000 1.051 203 Q CA 0.009 55.802 55.803 -0.016 0.000 0.894 203 Q CB 1.682 30.401 28.738 -0.033 0.000 1.381 203 Q HN 0.960 nan 8.270 nan 0.000 0.501 204 G N -0.254 108.577 108.800 0.051 0.000 2.183 204 G HA2 -0.213 3.799 3.960 0.086 0.000 0.168 204 G HA3 -0.213 3.799 3.960 0.086 0.000 0.168 204 G C 0.357 175.356 174.900 0.165 0.000 1.008 204 G CA 0.998 46.169 45.100 0.118 0.000 0.677 204 G HN 0.843 nan 8.290 nan 0.000 0.498 205 S N -2.090 113.661 115.700 0.085 0.000 3.938 205 S HA -0.367 4.154 4.470 0.086 0.000 0.624 205 S C 1.822 176.356 174.600 -0.111 0.000 2.186 205 S CA 3.493 61.699 58.200 0.010 0.000 4.144 205 S CB -1.235 62.013 63.200 0.080 0.000 0.230 205 S HN 2.034 nan 8.310 nan 0.000 0.755 206 V N -0.254 119.418 119.914 -0.404 0.000 3.514 206 V HA 0.560 4.731 4.120 0.086 0.000 0.301 206 V C 0.227 176.169 176.094 -0.253 0.000 1.346 206 V CA 0.199 62.300 62.300 -0.332 0.000 1.156 206 V CB -0.789 30.835 31.823 -0.332 0.000 1.029 206 V HN 0.468 nan 8.190 nan 0.000 0.428 207 F N 1.133 121.184 119.950 0.168 0.000 2.405 207 F HA 0.504 5.083 4.527 0.086 0.000 0.355 207 F C 1.544 177.337 175.800 -0.012 0.000 1.121 207 F CA -0.965 57.079 58.000 0.073 0.000 1.112 207 F CB 1.508 40.524 39.000 0.026 0.000 1.126 207 F HN 0.102 nan 8.300 nan 0.000 0.481 208 E N 2.679 122.798 120.200 -0.135 0.000 2.058 208 E HA -0.270 4.132 4.350 0.086 0.000 0.194 208 E C 1.870 178.363 176.600 -0.178 0.000 0.997 208 E CA 1.864 57.928 56.400 -0.559 0.000 0.801 208 E CB 0.090 29.145 29.700 -1.076 0.000 0.746 208 E HN 0.743 nan 8.360 nan 0.000 0.450 209 N N 1.105 119.752 118.700 -0.089 0.000 2.120 209 N HA -0.216 4.576 4.740 0.086 0.000 0.188 209 N C 2.031 177.539 175.510 -0.003 0.000 1.024 209 N CA 1.421 54.440 53.050 -0.051 0.000 0.852 209 N CB -0.803 37.652 38.487 -0.053 0.000 1.003 209 N HN 0.305 nan 8.380 nan 0.000 0.424 210 L N -0.151 121.103 121.223 0.052 0.000 2.093 210 L HA 0.037 4.429 4.340 0.086 0.000 0.208 210 L C 2.789 179.702 176.870 0.072 0.000 1.085 210 L CA 0.784 55.665 54.840 0.069 0.000 0.755 210 L CB -0.317 41.820 42.059 0.130 0.000 0.904 210 L HN 0.100 nan 8.230 nan 0.000 0.435 211 R N 0.112 120.672 120.500 0.101 0.000 2.096 211 R HA -0.200 4.192 4.340 0.086 0.000 0.235 211 R C 2.212 178.546 176.300 0.056 0.000 1.127 211 R CA 1.378 57.539 56.100 0.102 0.000 0.968 211 R CB -0.405 30.020 30.300 0.209 0.000 0.861 211 R HN 0.332 nan 8.270 nan 0.000 0.440 212 Q N 1.248 121.066 119.800 0.030 0.000 2.079 212 Q HA -0.148 4.243 4.340 0.086 0.000 0.200 212 Q C 1.962 177.966 176.000 0.006 0.000 0.974 212 Q CA 1.701 57.507 55.803 0.006 0.000 0.840 212 Q CB -0.050 28.677 28.738 -0.019 0.000 0.898 212 Q HN 0.367 nan 8.270 nan 0.000 0.430 213 Q N -0.778 119.026 119.800 0.008 0.000 2.124 213 Q HA -0.153 4.239 4.340 0.086 0.000 0.202 213 Q C 2.209 178.221 176.000 0.020 0.000 0.977 213 Q CA 1.488 57.296 55.803 0.009 0.000 0.850 213 Q CB -0.270 28.471 28.738 0.005 0.000 0.901 213 Q HN 0.349 nan 8.270 nan 0.000 0.429 214 S N 0.159 115.873 115.700 0.024 0.000 2.355 214 S HA -0.151 4.371 4.470 0.086 0.000 0.222 214 S C 2.038 176.661 174.600 0.038 0.000 1.031 214 S CA 1.042 59.260 58.200 0.030 0.000 0.993 214 S CB -0.270 62.945 63.200 0.024 0.000 0.859 214 S HN 0.462 nan 8.310 nan 0.000 0.453 215 A N 1.656 124.487 122.820 0.018 0.000 1.892 215 A HA -0.179 4.192 4.320 0.086 0.000 0.218 215 A C 1.860 179.449 177.584 0.007 0.000 1.188 215 A CA 2.189 54.222 52.037 -0.006 0.000 0.631 215 A CB -1.080 17.892 19.000 -0.047 0.000 0.822 215 A HN 0.584 nan 8.150 nan 0.000 0.447 216 D N -0.060 120.347 120.400 0.012 0.000 2.117 216 D HA -0.037 4.655 4.640 0.086 0.000 0.197 216 D C 2.217 178.550 176.300 0.054 0.000 0.987 216 D CA 1.533 55.545 54.000 0.019 0.000 0.829 216 D CB -0.510 40.298 40.800 0.012 0.000 0.961 216 D HN 0.449 nan 8.370 nan 0.000 0.460 217 A N 0.575 123.435 122.820 0.067 0.000 1.902 217 A HA -0.101 4.270 4.320 0.086 0.000 0.217 217 A C 2.376 180.060 177.584 0.167 0.000 1.181 217 A CA 0.866 52.961 52.037 0.095 0.000 0.623 217 A CB -0.705 18.346 19.000 0.085 0.000 0.818 217 A HN 0.195 nan 8.150 nan 0.000 0.443 218 L N -0.882 120.467 121.223 0.210 0.000 2.056 218 L HA -0.148 4.244 4.340 0.086 0.000 0.207 218 L C 3.072 180.220 176.870 0.463 0.000 1.078 218 L CA 1.027 56.115 54.840 0.413 0.000 0.749 218 L CB -0.550 41.755 42.059 0.410 0.000 0.901 218 L HN 0.414 nan 8.230 nan 0.000 0.433 219 A N 0.207 123.185 122.820 0.263 0.000 1.972 219 A HA -0.208 4.164 4.320 0.086 0.000 0.219 219 A C 2.390 180.052 177.584 0.130 0.000 1.169 219 A CA 1.914 54.054 52.037 0.173 0.000 0.635 219 A CB -0.740 18.258 19.000 -0.003 0.000 0.810 219 A HN 0.454 nan 8.150 nan 0.000 0.446 220 E N 0.095 120.358 120.200 0.104 0.000 2.072 220 E HA -0.086 4.316 4.350 0.086 0.000 0.191 220 E C 1.813 178.437 176.600 0.039 0.000 0.985 220 E CA 1.368 57.805 56.400 0.061 0.000 0.801 220 E CB -0.750 28.982 29.700 0.053 0.000 0.750 220 E HN 0.711 nan 8.360 nan 0.000 0.452 221 I N -0.581 120.022 120.570 0.055 0.000 2.233 221 I HA 0.233 4.455 4.170 0.086 0.000 0.243 221 I C 1.472 177.458 176.117 -0.220 0.000 1.093 221 I CA 1.192 62.450 61.300 -0.069 0.000 1.380 221 I CB -0.056 37.909 38.000 -0.057 0.000 1.067 221 I HN 0.497 nan 8.210 nan 0.000 0.413 222 G N 0.699 109.391 108.800 -0.180 0.000 3.338 222 G HA2 -0.131 3.881 3.960 0.086 0.000 0.686 222 G HA3 -0.131 3.881 3.960 0.086 0.000 0.686 222 G C -0.831 173.725 174.900 -0.573 0.000 1.053 222 G CA -0.901 44.106 45.100 -0.155 0.000 0.852 222 G HN 0.042 nan 8.290 nan 0.000 0.545 223 F N 0.457 120.324 119.950 -0.140 0.000 2.640 223 F HA 0.555 5.134 4.527 0.086 0.000 0.324 223 F C 1.047 176.580 175.800 -0.444 0.000 1.077 223 F CA -0.967 56.785 58.000 -0.414 0.000 0.965 223 F CB 1.517 40.081 39.000 -0.728 0.000 1.351 223 F HN 0.334 nan 8.300 nan 0.000 0.487 224 D N 0.274 120.487 120.400 -0.311 0.000 2.317 224 D HA 0.207 4.899 4.640 0.086 0.000 0.211 224 D C 0.597 176.515 176.300 -0.635 0.000 0.966 224 D CA 0.885 54.585 54.000 -0.499 0.000 0.876 224 D CB 0.408 40.676 40.800 -0.886 0.000 0.927 224 D HN 0.601 nan 8.370 nan 0.000 0.519 225 G N -0.742 107.393 108.800 -1.109 0.000 2.601 225 G HA2 0.448 4.460 3.960 0.086 0.000 0.291 225 G HA3 0.448 4.460 3.960 0.086 0.000 0.291 225 G C -2.105 171.946 174.900 -1.415 0.000 1.456 225 G CA -0.777 43.357 45.100 -1.610 0.000 0.804 225 G HN -0.057 nan 8.290 nan 0.000 0.499 226 Y N 0.134 120.086 120.300 -0.580 0.000 2.329 226 Y HA 0.659 5.261 4.550 0.086 0.000 0.328 226 Y C 0.566 176.401 175.900 -0.108 0.000 0.992 226 Y CA -0.541 57.413 58.100 -0.243 0.000 1.151 226 Y CB 2.248 40.637 38.460 -0.118 0.000 1.150 226 Y HN 0.838 nan 8.280 nan 0.000 0.450 227 A N 2.423 125.256 122.820 0.023 0.000 2.304 227 A HA 0.721 5.093 4.320 0.086 0.000 0.301 227 A C -0.803 176.725 177.584 -0.094 0.000 1.132 227 A CA -0.647 51.371 52.037 -0.032 0.000 0.819 227 A CB 0.617 19.531 19.000 -0.143 0.000 1.094 227 A HN 0.527 nan 8.150 nan 0.000 0.492 228 V N 2.505 122.330 119.914 -0.148 0.000 2.334 228 V HA 0.511 4.683 4.120 0.086 0.000 0.267 228 V C 0.996 176.980 176.094 -0.183 0.000 1.040 228 V CA 0.154 62.372 62.300 -0.138 0.000 0.866 228 V CB 0.595 32.346 31.823 -0.120 0.000 1.019 228 V HN 1.079 nan 8.190 nan 0.000 0.468 229 G N 2.590 111.298 108.800 -0.152 0.000 2.462 229 G HA2 0.552 4.563 3.960 0.086 0.000 0.319 229 G HA3 0.552 4.563 3.960 0.086 0.000 0.319 229 G C 0.848 175.676 174.900 -0.120 0.000 1.171 229 G CA -0.003 45.000 45.100 -0.162 0.000 0.920 229 G HN 1.515 nan 8.290 nan 0.000 0.499 230 G N -1.109 107.621 108.800 -0.116 0.000 2.148 230 G HA2 -0.238 3.774 3.960 0.086 0.000 0.254 230 G HA3 -0.238 3.774 3.960 0.086 0.000 0.254 230 G C 0.739 175.583 174.900 -0.093 0.000 0.981 230 G CA 0.540 45.596 45.100 -0.073 0.000 0.670 230 G HN 0.737 nan 8.290 nan 0.000 0.528 231 L N -0.371 120.777 121.223 -0.125 0.000 2.769 231 L HA 0.554 4.945 4.340 0.086 0.000 0.240 231 L C 1.632 178.418 176.870 -0.141 0.000 1.163 231 L CA 0.626 55.376 54.840 -0.149 0.000 0.962 231 L CB 0.573 42.552 42.059 -0.133 0.000 1.258 231 L HN 0.398 nan 8.230 nan 0.000 0.513 232 A N 0.472 123.218 122.820 -0.123 0.000 2.855 232 A HA 0.421 4.792 4.320 0.086 0.000 0.301 232 A C 0.633 178.180 177.584 -0.062 0.000 1.076 232 A CA -0.068 51.910 52.037 -0.098 0.000 1.004 232 A CB 0.002 18.943 19.000 -0.099 0.000 1.152 232 A HN 0.096 nan 8.150 nan 0.000 0.531 233 V N -4.082 115.808 119.914 -0.040 0.000 2.854 233 V HA 0.685 4.857 4.120 0.086 0.000 0.366 233 V C 0.687 176.835 176.094 0.089 0.000 1.322 233 V CA 0.278 62.613 62.300 0.058 0.000 1.243 233 V CB -0.536 31.359 31.823 0.120 0.000 1.337 233 V HN 1.216 nan 8.190 nan 0.000 0.585 234 G N 0.078 108.889 108.800 0.018 0.000 2.273 234 G HA2 -0.153 3.859 3.960 0.086 0.000 0.162 234 G HA3 -0.153 3.859 3.960 0.086 0.000 0.162 234 G C -0.014 174.866 174.900 -0.035 0.000 1.006 234 G CA -0.211 44.938 45.100 0.082 0.000 0.704 234 G HN 0.611 nan 8.290 nan 0.000 0.487 235 Q N 0.916 120.493 119.800 -0.371 0.000 2.352 235 Q HA 0.536 4.927 4.340 0.086 0.000 0.260 235 Q C 1.084 176.940 176.000 -0.241 0.000 0.976 235 Q CA 0.899 56.379 55.803 -0.538 0.000 0.881 235 Q CB 1.157 29.491 28.738 -0.673 0.000 1.235 235 Q HN 0.482 nan 8.270 nan 0.000 0.419 236 G N 0.512 109.210 108.800 -0.170 0.000 2.588 236 G HA2 -0.005 4.007 3.960 0.086 0.000 0.281 236 G HA3 -0.005 4.007 3.960 0.086 0.000 0.281 236 G C 0.231 174.996 174.900 -0.225 0.000 1.236 236 G CA -0.400 44.613 45.100 -0.145 0.000 0.969 236 G HN 0.770 nan 8.290 nan 0.000 0.504 237 Q N -1.138 118.499 119.800 -0.272 0.000 2.124 237 Q HA -0.139 4.252 4.340 0.086 0.000 0.202 237 Q C 1.709 177.370 176.000 -0.564 0.000 0.977 237 Q CA 1.816 57.309 55.803 -0.518 0.000 0.850 237 Q CB -0.031 28.363 28.738 -0.573 0.000 0.901 237 Q HN 0.597 nan 8.270 nan 0.000 0.429 238 D N 0.199 120.417 120.400 -0.304 0.000 2.097 238 D HA -0.182 4.509 4.640 0.086 0.000 0.195 238 D C 1.712 177.947 176.300 -0.109 0.000 0.989 238 D CA 1.367 55.268 54.000 -0.165 0.000 0.827 238 D CB -0.181 40.568 40.800 -0.084 0.000 0.966 238 D HN 0.283 nan 8.370 nan 0.000 0.456 239 E N 0.340 120.462 120.200 -0.132 0.000 2.077 239 E HA -0.128 4.274 4.350 0.086 0.000 0.193 239 E C 2.049 178.557 176.600 -0.152 0.000 0.989 239 E CA 0.722 57.050 56.400 -0.120 0.000 0.800 239 E CB -0.247 29.370 29.700 -0.137 0.000 0.746 239 E HN 0.217 nan 8.360 nan 0.000 0.452 240 M N -0.731 118.751 119.600 -0.197 0.000 2.086 240 M HA -0.153 4.379 4.480 0.086 0.000 0.261 240 M C 1.315 177.628 176.300 0.021 0.000 1.067 240 M CA 1.469 56.683 55.300 -0.142 0.000 1.116 240 M CB -0.136 32.368 32.600 -0.160 0.000 1.348 240 M HN 0.138 nan 8.290 nan 0.000 0.407 241 F N 0.379 120.266 119.950 -0.106 0.000 2.146 241 F HA -0.117 4.461 4.527 0.085 0.000 0.298 241 F C 2.660 178.370 175.800 -0.150 0.000 1.096 241 F CA 1.412 59.356 58.000 -0.093 0.000 1.275 241 F CB -1.438 37.534 39.000 -0.047 0.000 1.008 241 F HN 0.279 nan 8.300 nan 0.000 0.480 242 R N 0.442 120.966 120.500 0.041 0.000 2.103 242 R HA -0.154 4.237 4.340 0.086 0.000 0.242 242 R C 2.025 178.106 176.300 -0.366 0.000 1.142 242 R CA 1.873 57.929 56.100 -0.073 0.000 0.960 242 R CB -0.455 29.834 30.300 -0.018 0.000 0.858 242 R HN 0.157 nan 8.270 nan 0.000 0.439 243 V N 1.186 120.837 119.914 -0.438 0.000 2.453 243 V HA -0.180 3.991 4.120 0.086 0.000 0.247 243 V C 2.364 177.983 176.094 -0.792 0.000 1.048 243 V CA 1.366 63.139 62.300 -0.879 0.000 1.049 243 V CB -0.321 31.255 31.823 -0.413 0.000 0.672 243 V HN 0.330 nan 8.190 nan 0.000 0.457 244 L N -0.140 120.873 121.223 -0.350 0.000 2.079 244 L HA -0.204 4.187 4.340 0.086 0.000 0.210 244 L C 2.393 179.121 176.870 -0.236 0.000 1.081 244 L CA 1.447 56.153 54.840 -0.224 0.000 0.752 244 L CB -0.776 41.243 42.059 -0.067 0.000 0.896 244 L HN 0.354 nan 8.230 nan 0.000 0.433 245 D N 0.380 120.631 120.400 -0.248 0.000 2.116 245 D HA -0.222 4.469 4.640 0.086 0.000 0.193 245 D C 1.866 178.125 176.300 -0.068 0.000 0.998 245 D CA 1.793 55.714 54.000 -0.133 0.000 0.836 245 D CB -0.169 40.588 40.800 -0.073 0.000 0.951 245 D HN 0.497 nan 8.370 nan 0.000 0.449 246 F N -0.653 119.294 119.950 -0.004 0.000 2.714 246 F HA 0.378 4.957 4.527 0.087 0.000 0.294 246 F C 2.133 177.915 175.800 -0.030 0.000 1.120 246 F CA -0.160 57.833 58.000 -0.012 0.000 1.398 246 F CB -0.484 38.515 39.000 -0.002 0.000 1.120 246 F HN -0.257 nan 8.300 nan 0.000 0.589 247 S N 0.945 116.656 115.700 0.019 0.000 2.388 247 S HA -0.032 4.489 4.470 0.086 0.000 0.223 247 S C 2.165 176.735 174.600 -0.051 0.000 1.034 247 S CA 1.128 59.363 58.200 0.058 0.000 0.963 247 S CB -0.412 62.746 63.200 -0.069 0.000 0.827 247 S HN 0.237 nan 8.310 nan 0.000 0.481 248 V N 2.765 122.613 119.914 -0.111 0.000 2.343 248 V HA -0.076 4.096 4.120 0.086 0.000 0.247 248 V C -0.957 175.023 176.094 -0.190 0.000 1.051 248 V CA 1.551 63.733 62.300 -0.196 0.000 1.036 248 V CB -1.819 29.909 31.823 -0.158 0.000 0.654 248 V HN 0.323 nan 8.190 nan 0.000 0.451 249 P HA -0.115 nan 4.420 nan 0.000 0.223 249 P C 1.711 178.974 177.300 -0.061 0.000 1.144 249 P CA 1.323 64.394 63.100 -0.047 0.000 0.783 249 P CB -0.127 31.576 31.700 0.006 0.000 0.771 250 M N -1.942 117.618 119.600 -0.068 0.000 2.394 250 M HA -0.020 4.512 4.480 0.086 0.000 0.264 250 M C 0.700 176.915 176.300 -0.141 0.000 1.073 250 M CA 0.838 56.097 55.300 -0.069 0.000 1.111 250 M CB -0.390 32.192 32.600 -0.030 0.000 1.401 250 M HN -0.087 nan 8.290 nan 0.000 0.448 251 L N 0.501 121.586 121.223 -0.230 0.000 2.418 251 L HA 0.292 4.684 4.340 0.086 0.000 0.265 251 L C -2.071 174.637 176.870 -0.271 0.000 1.143 251 L CA -2.243 52.382 54.840 -0.357 0.000 0.809 251 L CB -0.230 41.535 42.059 -0.489 0.000 1.124 251 L HN -0.236 nan 8.230 nan 0.000 0.456 252 P HA -0.054 nan 4.420 nan 0.000 0.261 252 P C -0.077 177.295 177.300 0.120 0.000 1.183 252 P CA 0.262 63.285 63.100 -0.128 0.000 0.761 252 P CB 0.533 32.117 31.700 -0.193 0.000 0.785 253 D N 2.658 123.130 120.400 0.121 0.000 2.144 253 D HA -0.189 4.502 4.640 0.086 0.000 0.199 253 D C 1.000 177.408 176.300 0.179 0.000 0.984 253 D CA 1.244 55.359 54.000 0.192 0.000 0.834 253 D CB -0.059 40.806 40.800 0.109 0.000 0.955 253 D HN 0.389 nan 8.370 nan 0.000 0.465 254 D N -0.837 119.661 120.400 0.162 0.000 2.319 254 D HA -0.011 4.681 4.640 0.086 0.000 0.230 254 D C -0.108 176.404 176.300 0.352 0.000 1.094 254 D CA 0.129 54.241 54.000 0.187 0.000 0.856 254 D CB 0.032 40.905 40.800 0.122 0.000 0.915 254 D HN 0.012 nan 8.370 nan 0.000 0.517 255 K N 0.597 121.181 120.400 0.308 0.000 2.340 255 K HA 0.485 4.856 4.320 0.086 0.000 0.244 255 K C -2.834 173.621 176.600 -0.242 0.000 0.973 255 K CA -2.346 54.076 56.287 0.226 0.000 0.828 255 K CB 1.463 34.147 32.500 0.307 0.000 1.226 255 K HN -0.115 nan 8.250 nan 0.000 0.437 256 P HA 0.127 nan 4.420 nan 0.000 0.269 256 P C -0.935 176.170 177.300 -0.325 0.000 1.215 256 P CA 0.105 62.673 63.100 -0.887 0.000 0.780 256 P CB 0.232 31.503 31.700 -0.715 0.000 0.898 257 H N 0.837 119.807 119.070 -0.166 0.000 2.587 257 H HA 0.320 4.928 4.556 0.086 0.000 0.325 257 H C -0.978 174.331 175.328 -0.032 0.000 1.012 257 H CA -0.643 55.365 56.048 -0.067 0.000 1.213 257 H CB 0.808 30.538 29.762 -0.053 0.000 1.431 257 H HN 0.392 nan 8.280 nan 0.000 0.492 258 Y N 4.312 124.606 120.300 -0.011 0.000 2.334 258 Y HA 0.274 4.876 4.550 0.087 0.000 0.336 258 Y C -1.530 174.298 175.900 -0.120 0.000 0.960 258 Y CA -1.870 56.184 58.100 -0.076 0.000 1.164 258 Y CB 0.695 39.211 38.460 0.093 0.000 1.155 258 Y HN 0.508 nan 8.280 nan 0.000 0.478 259 L N 7.796 128.912 121.223 -0.178 0.000 2.268 259 L HA 0.429 4.821 4.340 0.086 0.000 0.289 259 L C -0.596 176.090 176.870 -0.307 0.000 1.064 259 L CA -0.142 54.553 54.840 -0.241 0.000 0.824 259 L CB 0.150 42.140 42.059 -0.116 0.000 1.202 259 L HN 0.720 nan 8.230 nan 0.000 0.433 260 M N 4.771 124.047 119.600 -0.540 0.000 2.228 260 M HA 0.316 4.848 4.480 0.086 0.000 0.351 260 M C 1.342 177.518 176.300 -0.207 0.000 1.233 260 M CA 0.814 55.797 55.300 -0.527 0.000 1.129 260 M CB 0.712 32.965 32.600 -0.579 0.000 1.604 260 M HN 0.848 nan 8.290 nan 0.000 0.457 261 G N 2.119 110.867 108.800 -0.087 0.000 2.143 261 G HA2 -0.167 3.844 3.960 0.086 0.000 0.249 261 G HA3 -0.167 3.844 3.960 0.086 0.000 0.249 261 G C -0.364 174.566 174.900 0.050 0.000 0.981 261 G CA -0.179 44.886 45.100 -0.059 0.000 0.665 261 G HN 0.590 nan 8.290 nan 0.000 0.528 262 V N -0.253 119.763 119.914 0.171 0.000 2.588 262 V HA 0.944 5.115 4.120 0.086 0.000 0.304 262 V C 0.714 177.061 176.094 0.423 0.000 1.042 262 V CA 0.509 62.967 62.300 0.262 0.000 0.877 262 V CB 1.329 33.328 31.823 0.294 0.000 0.996 262 V HN 1.552 nan 8.190 nan 0.000 0.425 263 G N 4.343 113.342 108.800 0.331 0.000 2.512 263 G HA2 0.185 4.196 3.960 0.086 0.000 0.181 263 G HA3 0.185 4.196 3.960 0.086 0.000 0.181 263 G C -1.113 173.897 174.900 0.183 0.000 1.173 263 G CA -0.902 44.331 45.100 0.222 0.000 0.988 263 G HN 0.540 nan 8.290 nan 0.000 0.485 264 K N 1.403 121.880 120.400 0.128 0.000 2.319 264 K HA 0.285 4.656 4.320 0.086 0.000 0.265 264 K C -1.711 174.831 176.600 -0.097 0.000 1.000 264 K CA -0.965 55.378 56.287 0.092 0.000 0.943 264 K CB 1.349 33.957 32.500 0.179 0.000 0.950 264 K HN 0.017 nan 8.250 nan 0.000 0.485 265 P HA -0.242 nan 4.420 nan 0.000 0.216 265 P C 0.647 177.793 177.300 -0.256 0.000 1.157 265 P CA 1.459 64.265 63.100 -0.489 0.000 0.880 265 P CB 0.178 31.582 31.700 -0.494 0.000 0.791 266 D N -1.332 119.085 120.400 0.028 0.000 2.178 266 D HA -0.145 4.547 4.640 0.086 0.000 0.202 266 D C 1.406 177.859 176.300 0.254 0.000 0.974 266 D CA 1.013 55.182 54.000 0.282 0.000 0.841 266 D CB -0.571 40.567 40.800 0.562 0.000 0.953 266 D HN 0.011 nan 8.370 nan 0.000 0.478 267 D N -0.127 120.384 120.400 0.184 0.000 2.117 267 D HA -0.121 4.571 4.640 0.086 0.000 0.197 267 D C 2.259 178.675 176.300 0.194 0.000 0.987 267 D CA 0.592 54.749 54.000 0.261 0.000 0.829 267 D CB -0.197 40.692 40.800 0.149 0.000 0.961 267 D HN 0.367 nan 8.370 nan 0.000 0.460 268 I N 0.563 121.063 120.570 -0.117 0.000 2.179 268 I HA -0.237 3.985 4.170 0.086 0.000 0.242 268 I C 2.455 178.460 176.117 -0.186 0.000 1.088 268 I CA 0.638 61.645 61.300 -0.489 0.000 1.357 268 I CB -0.207 37.295 38.000 -0.831 0.000 1.051 268 I HN -0.113 nan 8.210 nan 0.000 0.409 269 V N 1.063 120.911 119.914 -0.110 0.000 2.287 269 V HA -0.258 3.913 4.120 0.086 0.000 0.248 269 V C 2.572 178.744 176.094 0.131 0.000 1.053 269 V CA 2.334 64.663 62.300 0.049 0.000 1.027 269 V CB -1.491 30.297 31.823 -0.058 0.000 0.646 269 V HN 0.594 nan 8.190 nan 0.000 0.447 270 G N -0.776 108.059 108.800 0.058 0.000 2.422 270 G HA2 -0.140 3.872 3.960 0.086 0.000 0.218 270 G HA3 -0.140 3.872 3.960 0.086 0.000 0.218 270 G C 1.746 176.433 174.900 -0.355 0.000 1.140 270 G CA 0.951 45.870 45.100 -0.301 0.000 0.775 270 G HN 0.615 nan 8.290 nan 0.000 0.545 271 A N 0.220 123.039 122.820 -0.002 0.000 1.902 271 A HA 0.077 4.448 4.320 0.086 0.000 0.217 271 A C 2.574 180.292 177.584 0.223 0.000 1.181 271 A CA 1.755 53.902 52.037 0.184 0.000 0.623 271 A CB -0.559 18.768 19.000 0.544 0.000 0.818 271 A HN 0.242 nan 8.150 nan 0.000 0.443 272 V N 0.215 120.308 119.914 0.297 0.000 2.427 272 V HA -0.241 3.930 4.120 0.086 0.000 0.248 272 V C 2.239 178.450 176.094 0.195 0.000 1.051 272 V CA 2.088 64.526 62.300 0.230 0.000 1.048 272 V CB -0.861 31.042 31.823 0.133 0.000 0.666 272 V HN 0.638 nan 8.190 nan 0.000 0.456 273 E N -0.095 120.273 120.200 0.279 0.000 2.331 273 E HA -0.198 4.204 4.350 0.086 0.000 0.199 273 E C 1.959 178.605 176.600 0.078 0.000 1.008 273 E CA 0.839 57.381 56.400 0.238 0.000 0.843 273 E CB -0.096 29.654 29.700 0.084 0.000 0.761 273 E HN 0.546 nan 8.360 nan 0.000 0.507 274 R N -1.045 119.468 120.500 0.022 0.000 2.432 274 R HA 0.147 4.538 4.340 0.086 0.000 0.260 274 R C 0.721 177.044 176.300 0.039 0.000 0.935 274 R CA 0.433 56.526 56.100 -0.012 0.000 1.080 274 R CB 1.207 31.451 30.300 -0.093 0.000 1.155 274 R HN 0.180 nan 8.270 nan 0.000 0.531 275 G N 0.980 109.834 108.800 0.090 0.000 2.148 275 G HA2 -0.177 3.835 3.960 0.086 0.000 0.203 275 G HA3 -0.177 3.835 3.960 0.086 0.000 0.203 275 G C 0.007 175.029 174.900 0.203 0.000 0.993 275 G CA -0.621 44.567 45.100 0.147 0.000 0.661 275 G HN 0.079 nan 8.290 nan 0.000 0.518 276 I N 1.309 121.953 120.570 0.122 0.000 2.472 276 I HA 0.335 4.556 4.170 0.086 0.000 0.290 276 I C 0.447 176.553 176.117 -0.019 0.000 1.016 276 I CA -0.251 61.066 61.300 0.029 0.000 1.348 276 I CB 1.262 39.204 38.000 -0.098 0.000 1.417 276 I HN 0.023 nan 8.210 nan 0.000 0.521 277 D N 4.733 125.069 120.400 -0.107 0.000 2.454 277 D HA 0.219 4.911 4.640 0.086 0.000 0.214 277 D C 0.227 176.454 176.300 -0.121 0.000 1.088 277 D CA 0.729 54.684 54.000 -0.075 0.000 0.855 277 D CB 1.070 41.796 40.800 -0.124 0.000 1.025 277 D HN 0.407 nan 8.370 nan 0.000 0.502 278 M N 0.076 119.484 119.600 -0.320 0.000 2.484 278 M HA 0.445 4.977 4.480 0.086 0.000 0.289 278 M C -1.569 174.463 176.300 -0.447 0.000 1.206 278 M CA -0.588 54.572 55.300 -0.234 0.000 0.892 278 M CB 3.029 35.517 32.600 -0.187 0.000 1.712 278 M HN -0.311 nan 8.290 nan 0.000 0.462 279 F N 0.274 120.315 119.950 0.153 0.000 2.601 279 F HA 0.617 5.195 4.527 0.085 0.000 0.309 279 F C -0.754 175.002 175.800 -0.074 0.000 1.089 279 F CA -0.784 57.336 58.000 0.199 0.000 0.940 279 F CB 1.919 41.118 39.000 0.332 0.000 1.273 279 F HN 0.557 nan 8.300 nan 0.000 0.450 280 D N 0.479 120.987 120.400 0.182 0.000 2.661 280 D HA 0.635 5.327 4.640 0.086 0.000 0.228 280 D C -1.407 174.930 176.300 0.062 0.000 1.183 280 D CA -0.535 53.362 54.000 -0.172 0.000 0.844 280 D CB 2.265 43.016 40.800 -0.081 0.000 1.555 280 D HN 0.818 nan 8.370 nan 0.000 0.453 281 C N -0.563 118.766 119.300 0.048 0.000 3.289 281 C HA 0.495 5.007 4.460 0.086 0.000 0.354 281 C C 0.987 176.042 174.990 0.108 0.000 1.201 281 C CA -0.240 58.863 59.018 0.141 0.000 1.199 281 C CB 0.562 28.444 27.740 0.237 0.000 1.511 281 C HN 0.636 nan 8.230 nan 0.000 0.506 282 V N 0.556 120.506 119.914 0.059 0.000 3.541 282 V HA 0.091 4.263 4.120 0.086 0.000 0.267 282 V C 1.833 177.948 176.094 0.036 0.000 1.213 282 V CA 1.322 63.642 62.300 0.033 0.000 1.149 282 V CB -0.749 31.090 31.823 0.026 0.000 0.822 282 V HN 1.006 nan 8.190 nan 0.000 0.462 283 L N 2.084 123.343 121.223 0.059 0.000 1.978 283 L HA -0.061 4.330 4.340 0.086 0.000 0.218 283 L C 0.266 177.176 176.870 0.066 0.000 1.075 283 L CA 3.073 57.968 54.840 0.092 0.000 0.767 283 L CB -1.638 40.513 42.059 0.154 0.000 0.890 283 L HN 0.305 nan 8.230 nan 0.000 0.434 284 P HA -0.147 nan 4.420 nan 0.000 0.215 284 P C 1.520 178.813 177.300 -0.011 0.000 1.153 284 P CA 2.545 65.558 63.100 -0.145 0.000 0.853 284 P CB -0.447 30.858 31.700 -0.658 0.000 0.788 285 T N -2.135 112.401 114.554 -0.030 0.000 2.706 285 T HA -0.044 4.357 4.350 0.086 0.000 0.255 285 T C 2.110 176.809 174.700 -0.000 0.000 1.048 285 T CA 0.581 62.674 62.100 -0.011 0.000 1.153 285 T CB -0.845 68.010 68.868 -0.021 0.000 0.865 285 T HN -0.036 nan 8.240 nan 0.000 0.414 286 R N 1.358 121.862 120.500 0.006 0.000 2.097 286 R HA -0.157 4.235 4.340 0.086 0.000 0.236 286 R C 2.963 179.269 176.300 0.010 0.000 1.135 286 R CA 2.259 58.363 56.100 0.008 0.000 0.934 286 R CB -0.669 29.643 30.300 0.020 0.000 0.846 286 R HN 0.619 nan 8.270 nan 0.000 0.431 287 S N -0.860 114.861 115.700 0.035 0.000 2.399 287 S HA -0.063 4.459 4.470 0.086 0.000 0.231 287 S C 2.074 176.661 174.600 -0.020 0.000 1.022 287 S CA 1.104 59.314 58.200 0.016 0.000 0.983 287 S CB -0.431 62.800 63.200 0.051 0.000 0.803 287 S HN 0.534 nan 8.310 nan 0.000 0.480 288 G N 1.995 110.799 108.800 0.007 0.000 2.418 288 G HA2 -0.132 3.880 3.960 0.086 0.000 0.217 288 G HA3 -0.132 3.880 3.960 0.086 0.000 0.217 288 G C 1.701 176.577 174.900 -0.041 0.000 1.158 288 G CA 0.402 45.493 45.100 -0.016 0.000 0.771 288 G HN 0.556 nan 8.290 nan 0.000 0.545 289 R N 0.311 120.791 120.500 -0.034 0.000 2.159 289 R HA -0.047 4.345 4.340 0.086 0.000 0.237 289 R C 1.497 177.762 176.300 -0.059 0.000 1.131 289 R CA 1.183 57.253 56.100 -0.049 0.000 0.982 289 R CB -0.159 30.118 30.300 -0.039 0.000 0.868 289 R HN 0.265 nan 8.270 nan 0.000 0.453 290 N N -0.974 117.695 118.700 -0.052 0.000 2.336 290 N HA 0.051 4.843 4.740 0.086 0.000 0.189 290 N C 0.916 176.384 175.510 -0.070 0.000 1.113 290 N CA 0.937 53.955 53.050 -0.054 0.000 0.858 290 N CB 1.279 39.745 38.487 -0.036 0.000 0.970 290 N HN 0.419 nan 8.380 nan 0.000 0.471 291 G N 0.167 108.915 108.800 -0.087 0.000 2.211 291 G HA2 -0.238 3.774 3.960 0.086 0.000 0.201 291 G HA3 -0.238 3.774 3.960 0.086 0.000 0.201 291 G C -0.047 174.770 174.900 -0.137 0.000 0.997 291 G CA -0.283 44.756 45.100 -0.102 0.000 0.652 291 G HN 0.418 nan 8.290 nan 0.000 0.500 292 Q N 0.821 120.522 119.800 -0.165 0.000 2.294 292 Q HA 0.682 5.074 4.340 0.086 0.000 0.257 292 Q C 0.036 175.820 176.000 -0.360 0.000 0.955 292 Q CA 0.219 55.853 55.803 -0.282 0.000 0.936 292 Q CB 0.948 29.493 28.738 -0.321 0.000 1.188 292 Q HN 0.828 nan 8.270 nan 0.000 0.420 293 A N 4.482 127.062 122.820 -0.400 0.000 2.318 293 A HA 0.586 4.958 4.320 0.086 0.000 0.324 293 A C -1.278 176.002 177.584 -0.507 0.000 1.170 293 A CA -0.620 51.229 52.037 -0.313 0.000 0.810 293 A CB 0.501 19.353 19.000 -0.246 0.000 1.198 293 A HN 0.746 nan 8.150 nan 0.000 0.484 294 F N 1.696 121.498 119.950 -0.246 0.000 2.412 294 F HA 0.525 5.101 4.527 0.083 0.000 0.348 294 F C 1.342 176.611 175.800 -0.885 0.000 1.102 294 F CA 0.646 58.257 58.000 -0.648 0.000 1.196 294 F CB 1.779 40.218 39.000 -0.936 0.000 1.144 294 F HN 0.656 nan 8.300 nan 0.000 0.541 295 T N -1.477 112.700 114.554 -0.629 0.000 2.865 295 T HA 0.269 4.671 4.350 0.086 0.000 0.294 295 T C 0.084 174.708 174.700 -0.127 0.000 1.119 295 T CA -0.880 60.991 62.100 -0.382 0.000 1.007 295 T CB 0.775 69.566 68.868 -0.127 0.000 1.225 295 T HN 0.582 nan 8.240 nan 0.000 0.515 296 W N 0.221 121.751 121.300 0.383 0.000 2.699 296 W HA 0.164 4.875 4.660 0.085 0.000 0.249 296 W C 1.115 177.716 176.519 0.136 0.000 1.280 296 W CA 0.013 57.610 57.345 0.419 0.000 1.345 296 W CB 0.172 29.830 29.460 0.329 0.000 1.128 296 W HN 0.648 nan 8.180 nan 0.000 0.642 297 D N -0.226 120.263 120.400 0.149 0.000 2.358 297 D HA 0.263 4.954 4.640 0.086 0.000 0.224 297 D C 1.110 177.205 176.300 -0.342 0.000 1.123 297 D CA 0.871 54.837 54.000 -0.056 0.000 0.833 297 D CB 0.078 40.876 40.800 -0.004 0.000 0.946 297 D HN 0.106 nan 8.370 nan 0.000 0.505 298 G N 2.334 110.731 108.800 -0.671 0.000 2.661 298 G HA2 -0.165 3.847 3.960 0.086 0.000 0.685 298 G HA3 -0.165 3.847 3.960 0.086 0.000 0.685 298 G C -2.987 171.543 174.900 -0.616 0.000 1.298 298 G CA -1.131 43.253 45.100 -1.194 0.000 0.855 298 G HN -0.080 nan 8.290 nan 0.000 0.560 299 P HA 0.598 nan 4.420 nan 0.000 0.277 299 P C 0.137 177.257 177.300 -0.301 0.000 1.240 299 P CA -0.276 62.570 63.100 -0.424 0.000 0.798 299 P CB 0.944 32.389 31.700 -0.426 0.000 0.979 300 I N -1.686 118.705 120.570 -0.298 0.000 2.785 300 I HA 0.576 4.797 4.170 0.086 0.000 0.302 300 I C -0.591 175.420 176.117 -0.178 0.000 1.069 300 I CA -1.114 60.087 61.300 -0.166 0.000 1.045 300 I CB 2.385 40.278 38.000 -0.179 0.000 1.236 300 I HN 0.084 nan 8.210 nan 0.000 0.429 301 N N 3.518 122.206 118.700 -0.019 0.000 2.469 301 N HA 0.245 5.036 4.740 0.086 0.000 0.253 301 N C 0.214 175.769 175.510 0.076 0.000 0.970 301 N CA -0.393 52.645 53.050 -0.020 0.000 0.940 301 N CB 1.667 40.159 38.487 0.009 0.000 1.128 301 N HN 0.840 nan 8.380 nan 0.000 0.503 302 I N 4.247 124.764 120.570 -0.089 0.000 2.916 302 I HA -0.040 4.182 4.170 0.086 0.000 0.267 302 I C 1.934 178.197 176.117 0.244 0.000 1.263 302 I CA 0.895 62.135 61.300 -0.101 0.000 1.471 302 I CB -0.004 37.874 38.000 -0.203 0.000 1.089 302 I HN 0.494 nan 8.210 nan 0.000 0.468 303 R N 0.197 120.791 120.500 0.156 0.000 2.235 303 R HA -0.039 4.352 4.340 0.086 0.000 0.213 303 R C 0.990 177.475 176.300 0.309 0.000 1.059 303 R CA 0.023 56.203 56.100 0.133 0.000 0.997 303 R CB -0.509 29.795 30.300 0.006 0.000 0.884 303 R HN 0.374 nan 8.270 nan 0.000 0.462 304 N N 1.046 119.947 118.700 0.336 0.000 2.412 304 N HA -0.070 4.722 4.740 0.086 0.000 0.254 304 N C 0.731 176.331 175.510 0.149 0.000 1.232 304 N CA 0.308 53.473 53.050 0.191 0.000 0.880 304 N CB 1.166 39.708 38.487 0.090 0.000 1.076 304 N HN 0.103 nan 8.380 nan 0.000 0.458 305 A N 4.833 127.689 122.820 0.060 0.000 2.076 305 A HA -0.208 4.164 4.320 0.086 0.000 0.220 305 A C 2.001 179.452 177.584 -0.223 0.000 1.160 305 A CA 1.476 53.501 52.037 -0.020 0.000 0.653 305 A CB -0.367 18.631 19.000 -0.004 0.000 0.801 305 A HN 0.911 nan 8.150 nan 0.000 0.455 306 R N -1.825 118.467 120.500 -0.348 0.000 2.241 306 R HA -0.043 4.348 4.340 0.086 0.000 0.224 306 R C 0.642 176.586 176.300 -0.595 0.000 1.101 306 R CA 1.472 57.275 56.100 -0.496 0.000 0.995 306 R CB -0.526 29.394 30.300 -0.634 0.000 0.870 306 R HN 0.402 nan 8.270 nan 0.000 0.463 307 F N 1.603 121.416 119.950 -0.229 0.000 2.765 307 F HA 0.165 4.746 4.527 0.090 0.000 0.302 307 F C 2.248 177.802 175.800 -0.411 0.000 1.111 307 F CA 0.254 58.103 58.000 -0.252 0.000 1.359 307 F CB 0.381 39.290 39.000 -0.153 0.000 1.097 307 F HN 0.133 nan 8.300 nan 0.000 0.577 308 S N -0.027 115.391 115.700 -0.469 0.000 2.419 308 S HA -0.147 4.375 4.470 0.086 0.000 0.233 308 S C 1.108 175.655 174.600 -0.089 0.000 1.016 308 S CA 1.267 59.213 58.200 -0.423 0.000 0.974 308 S CB -0.329 62.711 63.200 -0.267 0.000 0.786 308 S HN 0.548 nan 8.310 nan 0.000 0.492 309 E N 0.597 120.763 120.200 -0.057 0.000 2.887 309 E HA 0.201 4.603 4.350 0.086 0.000 0.206 309 E C -1.155 175.460 176.600 0.024 0.000 0.983 309 E CA -0.273 56.127 56.400 0.001 0.000 1.141 309 E CB 0.404 30.098 29.700 -0.009 0.000 1.061 309 E HN 0.324 nan 8.360 nan 0.000 0.468 310 D N 1.318 121.749 120.400 0.052 0.000 2.365 310 D HA 0.092 4.783 4.640 0.086 0.000 0.237 310 D C 0.774 177.131 176.300 0.094 0.000 1.190 310 D CA -0.083 53.971 54.000 0.090 0.000 0.867 310 D CB 0.944 41.859 40.800 0.192 0.000 1.050 310 D HN 0.174 nan 8.370 nan 0.000 0.491 311 L N 3.001 124.266 121.223 0.071 0.000 2.554 311 L HA 0.040 4.432 4.340 0.086 0.000 0.226 311 L C 1.329 178.239 176.870 0.066 0.000 1.137 311 L CA 0.352 55.233 54.840 0.068 0.000 0.863 311 L CB -0.112 41.975 42.059 0.047 0.000 0.985 311 L HN 0.152 nan 8.230 nan 0.000 0.451 312 K N 1.310 121.751 120.400 0.067 0.000 2.319 312 K HA 0.123 4.495 4.320 0.086 0.000 0.265 312 K C -2.105 174.525 176.600 0.051 0.000 1.000 312 K CA -1.587 54.734 56.287 0.058 0.000 0.943 312 K CB 0.032 32.569 32.500 0.062 0.000 0.950 312 K HN -0.145 nan 8.250 nan 0.000 0.485 313 P HA -0.020 nan 4.420 nan 0.000 0.273 313 P C 0.712 177.985 177.300 -0.044 0.000 1.250 313 P CA -0.055 63.062 63.100 0.029 0.000 0.793 313 P CB 0.524 32.256 31.700 0.052 0.000 1.011 314 L N -0.785 120.352 121.223 -0.143 0.000 2.043 314 L HA -0.139 4.253 4.340 0.086 0.000 0.212 314 L C 1.220 177.966 176.870 -0.207 0.000 1.075 314 L CA 1.870 56.527 54.840 -0.306 0.000 0.752 314 L CB -0.581 41.085 42.059 -0.655 0.000 0.891 314 L HN 0.497 nan 8.230 nan 0.000 0.432 315 D N -2.248 118.103 120.400 -0.081 0.000 2.780 315 D HA 0.130 4.822 4.640 0.086 0.000 0.242 315 D C 0.844 177.243 176.300 0.166 0.000 1.135 315 D CA -0.004 54.057 54.000 0.101 0.000 0.859 315 D CB 1.499 42.461 40.800 0.269 0.000 1.530 315 D HN -0.020 nan 8.370 nan 0.000 0.493 316 S N 2.465 118.273 115.700 0.180 0.000 2.447 316 S HA -0.097 4.425 4.470 0.086 0.000 0.233 316 S C 1.005 175.714 174.600 0.181 0.000 1.006 316 S CA 0.826 59.118 58.200 0.155 0.000 0.957 316 S CB -0.090 63.190 63.200 0.133 0.000 0.773 316 S HN 0.639 nan 8.310 nan 0.000 0.507 317 E N -0.469 119.893 120.200 0.269 0.000 2.434 317 E HA 0.217 4.619 4.350 0.086 0.000 0.207 317 E C 0.353 177.112 176.600 0.265 0.000 0.929 317 E CA -0.289 56.255 56.400 0.241 0.000 1.001 317 E CB 0.569 30.398 29.700 0.216 0.000 1.016 317 E HN 0.482 nan 8.360 nan 0.000 0.502 318 C N 3.187 122.698 119.300 0.351 0.000 2.465 318 C HA -0.066 4.445 4.460 0.086 0.000 0.402 318 C C 1.546 176.678 174.990 0.237 0.000 1.448 318 C CA 0.184 59.378 59.018 0.292 0.000 1.589 318 C CB -0.425 27.569 27.740 0.422 0.000 2.535 318 C HN 0.508 nan 8.230 nan 0.000 0.600 319 H N 3.573 122.773 119.070 0.217 0.000 2.526 319 H HA 0.229 4.835 4.556 0.084 0.000 0.274 319 H C 0.975 176.396 175.328 0.155 0.000 0.999 319 H CA -0.080 56.060 56.048 0.154 0.000 1.157 319 H CB -1.697 28.135 29.762 0.117 0.000 1.407 319 H HN 0.804 nan 8.280 nan 0.000 0.568 320 C N -0.459 119.095 119.300 0.423 0.000 2.705 320 C HA 0.683 5.195 4.460 0.086 0.000 0.382 320 C C 2.252 177.405 174.990 0.271 0.000 1.322 320 C CA -0.049 59.184 59.018 0.357 0.000 2.290 320 C CB 0.271 28.216 27.740 0.340 0.000 2.650 320 C HN 0.638 nan 8.230 nan 0.000 0.695 321 A N 1.938 124.902 122.820 0.239 0.000 1.972 321 A HA -0.010 4.362 4.320 0.086 0.000 0.219 321 A C 2.076 179.816 177.584 0.261 0.000 1.169 321 A CA 2.112 54.270 52.037 0.201 0.000 0.635 321 A CB -0.855 18.269 19.000 0.207 0.000 0.810 321 A HN 1.026 nan 8.150 nan 0.000 0.446 322 V N -1.134 119.002 119.914 0.369 0.000 2.307 322 V HA -0.281 3.891 4.120 0.086 0.000 0.245 322 V C 2.505 178.814 176.094 0.359 0.000 1.045 322 V CA 2.012 64.618 62.300 0.511 0.000 1.024 322 V CB -0.991 31.069 31.823 0.394 0.000 0.651 322 V HN 0.688 nan 8.190 nan 0.000 0.449 323 C N -0.147 119.305 119.300 0.252 0.000 2.448 323 C HA -0.023 4.489 4.460 0.086 0.000 0.280 323 C C 3.250 178.308 174.990 0.113 0.000 1.398 323 C CA 0.913 60.031 59.018 0.165 0.000 1.774 323 C CB -1.312 26.537 27.740 0.182 0.000 1.888 323 C HN 0.724 nan 8.230 nan 0.000 0.519 324 Q N 0.328 120.184 119.800 0.093 0.000 2.172 324 Q HA -0.122 4.270 4.340 0.086 0.000 0.200 324 Q C 2.024 177.956 176.000 -0.114 0.000 0.964 324 Q CA 1.767 57.575 55.803 0.007 0.000 0.855 324 Q CB -0.240 28.505 28.738 0.012 0.000 0.918 324 Q HN 0.557 nan 8.270 nan 0.000 0.444 325 K N -1.892 118.367 120.400 -0.235 0.000 2.387 325 K HA 0.143 4.514 4.320 0.086 0.000 0.197 325 K C -0.567 175.641 176.600 -0.654 0.000 1.127 325 K CA 0.052 55.946 56.287 -0.655 0.000 0.950 325 K CB 0.707 32.342 32.500 -1.443 0.000 1.017 325 K HN 0.580 nan 8.250 nan 0.000 0.519 326 W N 1.743 123.079 121.300 0.059 0.000 2.781 326 W HA 0.355 5.040 4.660 0.041 0.000 0.345 326 W C 0.151 176.719 176.519 0.080 0.000 1.085 326 W CA -0.949 56.446 57.345 0.083 0.000 1.198 326 W CB 1.109 30.689 29.460 0.199 0.000 1.423 326 W HN -0.110 nan 8.180 nan 0.000 0.532 327 S N 0.772 116.667 115.700 0.326 0.000 2.610 327 S HA 0.343 4.864 4.470 0.086 0.000 0.273 327 S C 1.063 175.786 174.600 0.205 0.000 1.274 327 S CA -0.475 57.852 58.200 0.212 0.000 1.023 327 S CB 1.960 65.265 63.200 0.175 0.000 0.962 327 S HN 0.495 nan 8.310 nan 0.000 0.523 328 R N 1.214 121.772 120.500 0.098 0.000 2.140 328 R HA -0.218 4.174 4.340 0.086 0.000 0.250 328 R C 2.557 178.938 176.300 0.134 0.000 1.150 328 R CA 1.845 57.967 56.100 0.036 0.000 0.966 328 R CB -1.177 29.116 30.300 -0.011 0.000 0.869 328 R HN 0.866 nan 8.270 nan 0.000 0.445 329 A N 0.178 123.103 122.820 0.175 0.000 1.883 329 A HA -0.240 4.131 4.320 0.086 0.000 0.217 329 A C 2.011 179.774 177.584 0.299 0.000 1.186 329 A CA 1.488 53.645 52.037 0.200 0.000 0.624 329 A CB -0.758 18.335 19.000 0.156 0.000 0.822 329 A HN 0.477 nan 8.150 nan 0.000 0.444 330 Y N 0.364 120.765 120.300 0.168 0.000 2.163 330 Y HA -0.109 4.488 4.550 0.077 0.000 0.288 330 Y C 1.998 177.985 175.900 0.145 0.000 1.136 330 Y CA 1.449 59.660 58.100 0.184 0.000 1.147 330 Y CB -0.316 38.267 38.460 0.204 0.000 0.987 330 Y HN 0.266 nan 8.280 nan 0.000 0.509 331 I N -0.653 119.927 120.570 0.015 0.000 2.315 331 I HA -0.307 3.915 4.170 0.086 0.000 0.248 331 I C 2.411 178.461 176.117 -0.111 0.000 1.117 331 I CA 1.676 62.879 61.300 -0.162 0.000 1.404 331 I CB -0.603 37.347 38.000 -0.085 0.000 1.071 331 I HN 0.282 nan 8.210 nan 0.000 0.419 332 H N 0.513 119.543 119.070 -0.067 0.000 2.319 332 H HA -0.327 4.280 4.556 0.085 0.000 0.297 332 H C 2.369 177.679 175.328 -0.029 0.000 1.097 332 H CA 2.573 58.611 56.048 -0.017 0.000 1.285 332 H CB -0.223 29.592 29.762 0.088 0.000 1.368 332 H HN 0.421 nan 8.280 nan 0.000 0.495 333 H N -0.087 118.953 119.070 -0.050 0.000 2.293 333 H HA -0.093 4.514 4.556 0.085 0.000 0.300 333 H C 2.275 177.468 175.328 -0.225 0.000 1.082 333 H CA 2.173 58.152 56.048 -0.115 0.000 1.308 333 H CB -0.520 29.246 29.762 0.006 0.000 1.375 333 H HN 0.422 nan 8.280 nan 0.000 0.495 334 L N -0.170 120.691 121.223 -0.604 0.000 2.042 334 L HA -0.167 4.225 4.340 0.086 0.000 0.210 334 L C 2.390 179.000 176.870 -0.433 0.000 1.076 334 L CA 0.900 55.364 54.840 -0.628 0.000 0.749 334 L CB -0.379 41.334 42.059 -0.577 0.000 0.893 334 L HN 0.368 nan 8.230 nan 0.000 0.432 335 I N -0.328 120.036 120.570 -0.344 0.000 2.286 335 I HA -0.196 4.026 4.170 0.086 0.000 0.245 335 I C 2.665 178.626 176.117 -0.259 0.000 1.104 335 I CA 1.323 62.468 61.300 -0.258 0.000 1.397 335 I CB -0.929 36.948 38.000 -0.205 0.000 1.072 335 I HN 0.286 nan 8.210 nan 0.000 0.417 336 R N 0.723 121.027 120.500 -0.326 0.000 2.120 336 R HA -0.080 4.312 4.340 0.086 0.000 0.234 336 R C 2.000 178.165 176.300 -0.226 0.000 1.123 336 R CA 1.393 57.327 56.100 -0.278 0.000 0.975 336 R CB -0.179 29.916 30.300 -0.341 0.000 0.866 336 R HN 0.310 nan 8.270 nan 0.000 0.446 337 A N -0.124 122.516 122.820 -0.300 0.000 2.251 337 A HA 0.209 4.581 4.320 0.086 0.000 0.209 337 A C 1.280 178.749 177.584 -0.192 0.000 1.187 337 A CA 0.652 52.540 52.037 -0.249 0.000 0.823 337 A CB 0.047 18.815 19.000 -0.386 0.000 0.846 337 A HN 0.419 nan 8.150 nan 0.000 0.486 338 G N -0.201 108.484 108.800 -0.191 0.000 2.198 338 G HA2 -0.219 3.793 3.960 0.086 0.000 0.260 338 G HA3 -0.219 3.793 3.960 0.086 0.000 0.260 338 G C -0.202 174.610 174.900 -0.146 0.000 1.025 338 G CA 0.309 45.321 45.100 -0.146 0.000 0.769 338 G HN 0.483 nan 8.290 nan 0.000 0.507 339 E N -0.650 119.434 120.200 -0.193 0.000 2.338 339 E HA 0.339 4.741 4.350 0.086 0.000 0.272 339 E C 1.815 178.323 176.600 -0.153 0.000 1.029 339 E CA -0.597 55.700 56.400 -0.172 0.000 0.872 339 E CB 0.743 30.309 29.700 -0.224 0.000 1.015 339 E HN 0.297 nan 8.360 nan 0.000 0.417 340 I N 2.289 122.792 120.570 -0.113 0.000 2.264 340 I HA -0.298 3.923 4.170 0.086 0.000 0.248 340 I C 2.192 178.238 176.117 -0.119 0.000 1.111 340 I CA 0.655 61.895 61.300 -0.099 0.000 1.382 340 I CB -0.150 37.808 38.000 -0.069 0.000 1.060 340 I HN 0.410 nan 8.210 nan 0.000 0.418 341 L N 1.120 122.260 121.223 -0.138 0.000 2.187 341 L HA -0.109 4.282 4.340 0.086 0.000 0.213 341 L C 2.280 179.013 176.870 -0.229 0.000 1.100 341 L CA 2.007 56.742 54.840 -0.175 0.000 0.765 341 L CB -1.140 40.811 42.059 -0.179 0.000 0.904 341 L HN 0.194 nan 8.230 nan 0.000 0.437 342 G N -1.102 107.551 108.800 -0.245 0.000 2.418 342 G HA2 -0.263 3.748 3.960 0.086 0.000 0.217 342 G HA3 -0.263 3.748 3.960 0.086 0.000 0.217 342 G C 1.614 176.412 174.900 -0.171 0.000 1.158 342 G CA 0.804 45.755 45.100 -0.249 0.000 0.771 342 G HN 0.615 nan 8.290 nan 0.000 0.545 343 A N 0.689 123.428 122.820 -0.135 0.000 1.877 343 A HA -0.005 4.367 4.320 0.086 0.000 0.216 343 A C 2.484 180.024 177.584 -0.074 0.000 1.186 343 A CA 1.942 53.923 52.037 -0.093 0.000 0.620 343 A CB -0.406 18.546 19.000 -0.079 0.000 0.822 343 A HN 0.383 nan 8.150 nan 0.000 0.443 344 M N -0.600 118.949 119.600 -0.085 0.000 2.080 344 M HA -0.161 4.371 4.480 0.086 0.000 0.260 344 M C 2.117 178.385 176.300 -0.054 0.000 1.068 344 M CA 1.633 56.895 55.300 -0.064 0.000 1.109 344 M CB -0.537 32.017 32.600 -0.077 0.000 1.342 344 M HN 0.367 nan 8.290 nan 0.000 0.405 345 L N -0.932 120.226 121.223 -0.108 0.000 2.072 345 L HA -0.148 4.243 4.340 0.086 0.000 0.205 345 L C 2.675 179.553 176.870 0.015 0.000 1.079 345 L CA 0.613 55.407 54.840 -0.077 0.000 0.752 345 L CB -0.542 41.394 42.059 -0.206 0.000 0.906 345 L HN 0.371 nan 8.230 nan 0.000 0.436 346 M N -0.520 119.067 119.600 -0.022 0.000 2.117 346 M HA -0.162 4.369 4.480 0.086 0.000 0.262 346 M C 2.323 178.667 176.300 0.075 0.000 1.065 346 M CA 1.865 57.179 55.300 0.023 0.000 1.114 346 M CB -1.340 31.238 32.600 -0.036 0.000 1.361 346 M HN 0.238 nan 8.290 nan 0.000 0.408 347 T N -0.183 114.392 114.554 0.035 0.000 2.777 347 T HA -0.156 4.246 4.350 0.086 0.000 0.266 347 T C 1.761 176.500 174.700 0.065 0.000 1.040 347 T CA 1.501 63.624 62.100 0.038 0.000 1.141 347 T CB -0.170 68.702 68.868 0.008 0.000 0.868 347 T HN 0.472 nan 8.240 nan 0.000 0.444 348 E N 0.237 120.488 120.200 0.084 0.000 2.058 348 E HA -0.266 4.136 4.350 0.086 0.000 0.194 348 E C 2.093 178.785 176.600 0.154 0.000 0.997 348 E CA 1.456 57.926 56.400 0.118 0.000 0.801 348 E CB -0.127 29.654 29.700 0.135 0.000 0.746 348 E HN 0.659 nan 8.360 nan 0.000 0.450 349 H N 0.586 119.724 119.070 0.113 0.000 2.293 349 H HA -0.088 4.517 4.556 0.081 0.000 0.300 349 H C 1.912 177.344 175.328 0.173 0.000 1.082 349 H CA 2.393 58.526 56.048 0.142 0.000 1.308 349 H CB -0.190 29.636 29.762 0.107 0.000 1.375 349 H HN 0.133 nan 8.280 nan 0.000 0.495 350 N N 0.301 118.989 118.700 -0.021 0.000 2.104 350 N HA -0.128 4.663 4.740 0.086 0.000 0.190 350 N C 2.146 177.660 175.510 0.008 0.000 1.024 350 N CA 1.538 54.595 53.050 0.010 0.000 0.853 350 N CB -0.244 38.347 38.487 0.173 0.000 1.008 350 N HN 0.478 nan 8.380 nan 0.000 0.424 351 I N 0.697 121.267 120.570 -0.001 0.000 2.315 351 I HA -0.196 4.026 4.170 0.086 0.000 0.248 351 I C 2.209 178.366 176.117 0.068 0.000 1.117 351 I CA 0.776 62.086 61.300 0.016 0.000 1.404 351 I CB -0.248 37.782 38.000 0.051 0.000 1.071 351 I HN 0.062 nan 8.210 nan 0.000 0.419 352 A N 0.773 123.631 122.820 0.063 0.000 1.902 352 A HA -0.258 4.113 4.320 0.086 0.000 0.217 352 A C 2.236 179.828 177.584 0.014 0.000 1.181 352 A CA 1.342 53.430 52.037 0.085 0.000 0.623 352 A CB -0.992 18.090 19.000 0.137 0.000 0.818 352 A HN 0.432 nan 8.150 nan 0.000 0.443 353 F N -0.718 119.091 119.950 -0.235 0.000 2.065 353 F HA -0.260 4.316 4.527 0.082 0.000 0.298 353 F C 2.157 177.819 175.800 -0.229 0.000 1.112 353 F CA 2.115 59.938 58.000 -0.294 0.000 1.212 353 F CB -0.421 38.315 39.000 -0.441 0.000 0.975 353 F HN 0.307 nan 8.300 nan 0.000 0.476 354 Y N 0.645 120.802 120.300 -0.238 0.000 2.165 354 Y HA -0.256 4.346 4.550 0.086 0.000 0.286 354 Y C 2.604 178.318 175.900 -0.310 0.000 1.155 354 Y CA 1.749 59.588 58.100 -0.435 0.000 1.164 354 Y CB -0.808 37.200 38.460 -0.752 0.000 0.978 354 Y HN 0.154 nan 8.280 nan 0.000 0.513 355 Q N -0.028 119.772 119.800 0.001 0.000 2.119 355 Q HA -0.191 4.200 4.340 0.086 0.000 0.201 355 Q C 2.123 178.112 176.000 -0.018 0.000 0.972 355 Q CA 1.357 57.188 55.803 0.047 0.000 0.847 355 Q CB -0.432 28.379 28.738 0.122 0.000 0.903 355 Q HN 0.620 nan 8.270 nan 0.000 0.433 356 Q N 0.167 119.916 119.800 -0.084 0.000 2.119 356 Q HA -0.126 4.266 4.340 0.086 0.000 0.201 356 Q C 2.105 178.057 176.000 -0.080 0.000 0.972 356 Q CA 0.799 56.554 55.803 -0.079 0.000 0.847 356 Q CB -0.140 28.519 28.738 -0.131 0.000 0.903 356 Q HN 0.190 nan 8.270 nan 0.000 0.433 357 L N 0.156 121.247 121.223 -0.219 0.000 2.012 357 L HA -0.214 4.177 4.340 0.086 0.000 0.210 357 L C 1.992 178.755 176.870 -0.178 0.000 1.073 357 L CA 1.741 56.480 54.840 -0.167 0.000 0.748 357 L CB -0.313 41.456 42.059 -0.483 0.000 0.891 357 L HN 0.228 nan 8.230 nan 0.000 0.431 358 M N -1.085 118.420 119.600 -0.158 0.000 2.159 358 M HA -0.178 4.354 4.480 0.086 0.000 0.263 358 M C 2.329 178.568 176.300 -0.102 0.000 1.063 358 M CA 1.552 56.796 55.300 -0.093 0.000 1.110 358 M CB -1.511 31.100 32.600 0.019 0.000 1.374 358 M HN 0.396 nan 8.290 nan 0.000 0.411 359 Q N 1.042 120.793 119.800 -0.082 0.000 2.084 359 Q HA -0.107 4.284 4.340 0.086 0.000 0.202 359 Q C 1.901 177.795 176.000 -0.176 0.000 0.978 359 Q CA 1.811 57.564 55.803 -0.084 0.000 0.844 359 Q CB -0.109 28.616 28.738 -0.022 0.000 0.898 359 Q HN 0.468 nan 8.270 nan 0.000 0.426 360 K N -0.351 119.892 120.400 -0.263 0.000 2.097 360 K HA -0.088 4.284 4.320 0.086 0.000 0.206 360 K C 2.066 178.253 176.600 -0.688 0.000 1.049 360 K CA 1.409 57.393 56.287 -0.505 0.000 0.933 360 K CB -0.169 31.947 32.500 -0.640 0.000 0.717 360 K HN 0.273 nan 8.250 nan 0.000 0.442 361 I N 0.697 120.949 120.570 -0.530 0.000 2.179 361 I HA -0.288 3.934 4.170 0.086 0.000 0.242 361 I C 2.447 178.364 176.117 -0.333 0.000 1.088 361 I CA 1.277 62.338 61.300 -0.398 0.000 1.357 361 I CB -0.214 37.637 38.000 -0.248 0.000 1.051 361 I HN 0.138 nan 8.210 nan 0.000 0.409 362 R N 0.622 120.980 120.500 -0.236 0.000 2.073 362 R HA -0.177 4.214 4.340 0.086 0.000 0.234 362 R C 1.948 178.158 176.300 -0.151 0.000 1.134 362 R CA 1.753 57.752 56.100 -0.169 0.000 0.952 362 R CB -0.419 29.820 30.300 -0.102 0.000 0.850 362 R HN 0.364 nan 8.270 nan 0.000 0.433 363 D N 0.032 120.338 120.400 -0.156 0.000 2.144 363 D HA -0.126 4.566 4.640 0.086 0.000 0.199 363 D C 2.037 178.275 176.300 -0.104 0.000 0.984 363 D CA 1.784 55.712 54.000 -0.119 0.000 0.834 363 D CB -0.221 40.507 40.800 -0.121 0.000 0.955 363 D HN 0.228 nan 8.370 nan 0.000 0.465 364 S N 0.150 115.765 115.700 -0.142 0.000 2.387 364 S HA -0.067 4.454 4.470 0.086 0.000 0.226 364 S C 2.224 176.849 174.600 0.042 0.000 1.026 364 S CA 0.370 58.555 58.200 -0.025 0.000 0.972 364 S CB -0.535 62.667 63.200 0.003 0.000 0.814 364 S HN 0.227 nan 8.310 nan 0.000 0.477 365 I N 1.848 122.392 120.570 -0.043 0.000 2.252 365 I HA -0.110 4.112 4.170 0.086 0.000 0.245 365 I C 2.928 179.027 176.117 -0.030 0.000 1.102 365 I CA 1.310 62.584 61.300 -0.045 0.000 1.385 365 I CB -0.516 37.366 38.000 -0.197 0.000 1.064 365 I HN 0.387 nan 8.210 nan 0.000 0.414 366 S N 0.250 115.918 115.700 -0.053 0.000 2.447 366 S HA -0.145 4.377 4.470 0.086 0.000 0.233 366 S C 1.619 176.208 174.600 -0.019 0.000 1.006 366 S CA 1.276 59.452 58.200 -0.040 0.000 0.957 366 S CB -0.233 62.939 63.200 -0.048 0.000 0.773 366 S HN 0.459 nan 8.310 nan 0.000 0.507 367 E N -0.440 119.755 120.200 -0.008 0.000 2.481 367 E HA 0.250 4.651 4.350 0.086 0.000 0.198 367 E C 1.009 177.624 176.600 0.024 0.000 1.027 367 E CA 0.230 56.633 56.400 0.004 0.000 0.900 367 E CB 0.222 29.923 29.700 0.001 0.000 0.993 367 E HN 0.527 nan 8.360 nan 0.000 0.482 368 G N 3.057 111.880 108.800 0.039 0.000 2.198 368 G HA2 -0.354 3.657 3.960 0.086 0.000 0.260 368 G HA3 -0.354 3.657 3.960 0.086 0.000 0.260 368 G C 0.628 175.574 174.900 0.077 0.000 1.025 368 G CA 0.815 45.949 45.100 0.057 0.000 0.769 368 G HN 0.425 nan 8.290 nan 0.000 0.507 369 R N -1.346 119.214 120.500 0.100 0.000 2.662 369 R HA 0.482 4.874 4.340 0.086 0.000 0.396 369 R C 1.325 177.736 176.300 0.185 0.000 1.096 369 R CA -0.226 55.940 56.100 0.110 0.000 1.081 369 R CB -0.123 30.226 30.300 0.082 0.000 1.382 369 R HN 0.239 nan 8.270 nan 0.000 0.580 370 F N 1.693 121.681 119.950 0.064 0.000 2.259 370 F HA -0.034 4.545 4.527 0.086 0.000 0.298 370 F C 2.272 178.156 175.800 0.141 0.000 1.088 370 F CA 1.401 59.468 58.000 0.113 0.000 1.358 370 F CB 0.004 39.041 39.000 0.061 0.000 1.040 370 F HN 0.183 nan 8.300 nan 0.000 0.505 371 S N -0.189 115.455 115.700 -0.093 0.000 2.370 371 S HA -0.291 4.231 4.470 0.086 0.000 0.226 371 S C 2.144 176.654 174.600 -0.150 0.000 1.033 371 S CA 1.665 59.743 58.200 -0.204 0.000 1.011 371 S CB -0.581 62.578 63.200 -0.068 0.000 0.852 371 S HN 0.569 nan 8.310 nan 0.000 0.457 372 Q N 0.377 120.153 119.800 -0.041 0.000 2.050 372 Q HA -0.086 4.305 4.340 0.086 0.000 0.202 372 Q C 1.786 177.780 176.000 -0.010 0.000 0.980 372 Q CA 2.148 57.944 55.803 -0.012 0.000 0.840 372 Q CB -0.975 27.780 28.738 0.028 0.000 0.898 372 Q HN 0.670 nan 8.270 nan 0.000 0.424 373 F N 0.340 120.244 119.950 -0.076 0.000 2.095 373 F HA -0.178 4.401 4.527 0.086 0.000 0.298 373 F C 1.903 177.674 175.800 -0.048 0.000 1.104 373 F CA 1.870 59.847 58.000 -0.039 0.000 1.232 373 F CB -0.771 38.247 39.000 0.029 0.000 0.987 373 F HN 0.141 nan 8.300 nan 0.000 0.475 374 A N -0.128 122.480 122.820 -0.353 0.000 1.902 374 A HA -0.259 4.113 4.320 0.086 0.000 0.217 374 A C 2.265 179.746 177.584 -0.172 0.000 1.181 374 A CA 1.750 53.576 52.037 -0.353 0.000 0.623 374 A CB -1.068 17.664 19.000 -0.447 0.000 0.818 374 A HN 0.645 nan 8.150 nan 0.000 0.443 375 Q N -0.515 119.193 119.800 -0.153 0.000 2.046 375 Q HA -0.222 4.170 4.340 0.086 0.000 0.200 375 Q C 1.269 177.226 176.000 -0.072 0.000 0.975 375 Q CA 1.823 57.581 55.803 -0.076 0.000 0.836 375 Q CB -0.152 28.549 28.738 -0.061 0.000 0.896 375 Q HN 0.583 nan 8.270 nan 0.000 0.428 376 D N -0.054 120.277 120.400 -0.116 0.000 2.117 376 D HA -0.149 4.542 4.640 0.086 0.000 0.198 376 D C 1.538 177.762 176.300 -0.125 0.000 0.982 376 D CA 0.878 54.816 54.000 -0.104 0.000 0.828 376 D CB -0.411 40.332 40.800 -0.096 0.000 0.967 376 D HN 0.298 nan 8.370 nan 0.000 0.464 377 F N 2.130 121.845 119.950 -0.392 0.000 2.069 377 F HA -0.183 4.395 4.527 0.085 0.000 0.298 377 F C 2.215 177.977 175.800 -0.064 0.000 1.113 377 F CA 1.608 59.402 58.000 -0.343 0.000 1.214 377 F CB -0.068 38.526 39.000 -0.677 0.000 0.978 377 F HN -0.199 nan 8.300 nan 0.000 0.474 378 R N 0.325 120.733 120.500 -0.154 0.000 2.075 378 R HA -0.044 4.348 4.340 0.086 0.000 0.232 378 R C 2.473 178.818 176.300 0.075 0.000 1.126 378 R CA 1.123 57.219 56.100 -0.006 0.000 0.963 378 R CB -0.952 29.493 30.300 0.241 0.000 0.858 378 R HN 0.427 nan 8.270 nan 0.000 0.435 379 A N 1.209 124.037 122.820 0.015 0.000 1.972 379 A HA -0.176 4.196 4.320 0.086 0.000 0.219 379 A C 2.143 179.729 177.584 0.004 0.000 1.169 379 A CA 1.286 53.343 52.037 0.032 0.000 0.635 379 A CB -0.358 18.645 19.000 0.006 0.000 0.810 379 A HN 0.214 nan 8.150 nan 0.000 0.446 380 R N -2.607 117.858 120.500 -0.057 0.000 2.090 380 R HA -0.035 4.357 4.340 0.086 0.000 0.219 380 R C 1.991 178.226 176.300 -0.109 0.000 1.100 380 R CA 1.017 57.088 56.100 -0.048 0.000 0.991 380 R CB -0.371 29.923 30.300 -0.010 0.000 0.893 380 R HN 0.525 nan 8.270 nan 0.000 0.443 381 Y N -0.203 119.819 120.300 -0.463 0.000 2.333 381 Y HA -0.141 4.460 4.550 0.084 0.000 0.290 381 Y C 0.602 176.057 175.900 -0.743 0.000 1.144 381 Y CA 1.533 59.201 58.100 -0.720 0.000 1.228 381 Y CB 0.188 37.810 38.460 -1.397 0.000 0.985 381 Y HN 0.021 nan 8.280 nan 0.000 0.542 382 F N -0.604 119.316 119.950 -0.050 0.000 2.647 382 F HA 0.438 5.018 4.527 0.088 0.000 0.300 382 F C 1.182 176.949 175.800 -0.055 0.000 1.106 382 F CA -0.254 57.717 58.000 -0.048 0.000 1.313 382 F CB -0.852 38.151 39.000 0.004 0.000 1.007 382 F HN -0.035 nan 8.300 nan 0.000 0.536 383 A N 0.000 122.841 122.820 0.035 0.000 2.254 383 A HA 0.000 4.372 4.320 0.086 0.000 0.244 383 A CA 0.000 52.054 52.037 0.028 0.000 0.836 383 A CB 0.000 19.001 19.000 0.002 0.000 0.831 383 A HN 0.000 nan 8.150 nan 0.000 0.486