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 1eyi_1_A DATA FIRST_RESID 7 DATA SEQUENCE DTNIVTLTRF VMEEGRKARG TGEMTQLLNS LCTAVKAIST AVRKAGIAHL DATA SEQUENCE YGIAGSTNVT GDQVKKLDVL SNDLVINVLK SSFATCVLVS EEDKNAIIVE DATA SEQUENCE PEKRGKYVVC FDPLDGSSNI DCLVSIGTIF GIYRKNSTDE PSEKDALQPG DATA SEQUENCE RNLVAAGYAL YGSATMLVLA MVNGVNCFML DPAIGEFILV DRDVKIKKKG DATA SEQUENCE SIYSINEGYA KEFDPAITEY IQRKKFPPDN SAPYGARYVG SMVADVHRTL DATA SEQUENCE VYGGIFMYPA NKKSPKGKLR LLYECNPMAY VMEKAGGLAT TGKEAVLDIV DATA SEQUENCE PTDIHQRAPI ILGSPEDVTE LLEIYQKHAA K 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.308 176.300 0.014 0.000 2.045 7 D CA 0.000 54.008 54.000 0.013 0.000 0.868 7 D CB 0.000 40.806 40.800 0.009 0.000 0.688 8 T N -2.124 112.438 114.554 0.015 0.000 3.105 8 T HA 0.206 4.540 4.350 -0.026 0.000 0.253 8 T C 0.477 175.188 174.700 0.020 0.000 1.047 8 T CA -0.111 61.998 62.100 0.015 0.000 0.944 8 T CB -0.316 68.559 68.868 0.012 0.000 1.016 8 T HN 0.023 nan 8.240 nan 0.000 0.544 9 N N 1.483 120.197 118.700 0.024 0.000 2.757 9 N HA 0.273 4.997 4.740 -0.026 0.000 0.296 9 N C -0.585 174.950 175.510 0.042 0.000 1.874 9 N CA -0.721 52.347 53.050 0.031 0.000 0.885 9 N CB 0.126 38.631 38.487 0.030 0.000 1.242 9 N HN 0.576 nan 8.380 nan 0.000 0.488 10 I N 1.597 122.192 120.570 0.043 0.000 2.578 10 I HA 0.108 4.262 4.170 -0.026 0.000 0.286 10 I C -0.621 175.544 176.117 0.080 0.000 1.126 10 I CA -0.226 61.107 61.300 0.055 0.000 1.380 10 I CB 0.419 38.445 38.000 0.044 0.000 1.408 10 I HN -0.043 nan 8.210 nan 0.000 0.532 11 V N 7.917 127.893 119.914 0.104 0.000 2.313 11 V HA 0.085 4.189 4.120 -0.026 0.000 0.252 11 V C 0.918 177.138 176.094 0.210 0.000 1.112 11 V CA -0.155 62.240 62.300 0.158 0.000 0.984 11 V CB -0.055 31.874 31.823 0.176 0.000 1.157 11 V HN 0.900 nan 8.190 nan 0.000 0.493 12 T N 1.671 116.335 114.554 0.184 0.000 2.816 12 T HA 0.358 4.692 4.350 -0.026 0.000 0.282 12 T C 1.257 176.063 174.700 0.177 0.000 0.993 12 T CA -0.446 61.762 62.100 0.179 0.000 0.994 12 T CB 1.389 70.320 68.868 0.105 0.000 1.025 12 T HN 0.338 nan 8.240 nan 0.000 0.529 13 L N 0.405 121.611 121.223 -0.029 0.000 2.083 13 L HA -0.053 4.271 4.340 -0.026 0.000 0.209 13 L C 2.546 179.320 176.870 -0.159 0.000 1.083 13 L CA 1.763 56.308 54.840 -0.492 0.000 0.752 13 L CB -0.966 40.587 42.059 -0.842 0.000 0.899 13 L HN 0.909 nan 8.230 nan 0.000 0.433 14 T N -0.349 114.168 114.554 -0.062 0.000 2.674 14 T HA -0.241 4.093 4.350 -0.026 0.000 0.265 14 T C 1.953 176.675 174.700 0.036 0.000 1.039 14 T CA 1.696 63.783 62.100 -0.022 0.000 1.150 14 T CB -0.288 68.575 68.868 -0.008 0.000 0.864 14 T HN 0.362 nan 8.240 nan 0.000 0.427 15 R N -0.205 120.341 120.500 0.076 0.000 2.091 15 R HA -0.098 4.227 4.340 -0.026 0.000 0.238 15 R C 2.276 178.646 176.300 0.116 0.000 1.136 15 R CA 1.394 57.546 56.100 0.086 0.000 0.959 15 R CB -0.519 29.843 30.300 0.102 0.000 0.856 15 R HN 0.407 nan 8.270 nan 0.000 0.437 16 F N 0.806 120.789 119.950 0.056 0.000 2.075 16 F HA -0.231 4.281 4.527 -0.025 0.000 0.297 16 F C 2.120 177.952 175.800 0.053 0.000 1.113 16 F CA 1.751 59.814 58.000 0.104 0.000 1.218 16 F CB -0.401 38.758 39.000 0.265 0.000 0.984 16 F HN -0.200 nan 8.300 nan 0.000 0.472 17 V N 0.851 120.898 119.914 0.222 0.000 2.287 17 V HA -0.388 3.716 4.120 -0.026 0.000 0.248 17 V C 2.441 178.528 176.094 -0.013 0.000 1.053 17 V CA 2.349 64.705 62.300 0.093 0.000 1.027 17 V CB -0.704 31.142 31.823 0.038 0.000 0.646 17 V HN 0.409 nan 8.190 nan 0.000 0.447 18 M N -0.640 118.954 119.600 -0.010 0.000 2.108 18 M HA -0.229 4.235 4.480 -0.026 0.000 0.261 18 M C 2.226 178.497 176.300 -0.050 0.000 1.066 18 M CA 1.946 57.233 55.300 -0.022 0.000 1.107 18 M CB -0.566 32.029 32.600 -0.008 0.000 1.356 18 M HN 0.433 nan 8.290 nan 0.000 0.406 19 E N -0.160 119.987 120.200 -0.087 0.000 2.072 19 E HA -0.156 4.178 4.350 -0.026 0.000 0.191 19 E C 2.027 178.539 176.600 -0.147 0.000 0.985 19 E CA 0.805 57.136 56.400 -0.116 0.000 0.801 19 E CB -0.035 29.578 29.700 -0.145 0.000 0.750 19 E HN 0.457 nan 8.360 nan 0.000 0.452 20 E N 0.336 120.402 120.200 -0.223 0.000 2.051 20 E HA -0.128 4.206 4.350 -0.026 0.000 0.192 20 E C 2.221 178.774 176.600 -0.079 0.000 0.991 20 E CA 1.194 57.483 56.400 -0.185 0.000 0.799 20 E CB -0.508 29.061 29.700 -0.219 0.000 0.748 20 E HN 0.323 nan 8.360 nan 0.000 0.449 21 G N 1.134 109.903 108.800 -0.052 0.000 2.625 21 G HA2 -0.247 3.697 3.960 -0.026 0.000 0.214 21 G HA3 -0.247 3.697 3.960 -0.026 0.000 0.214 21 G C 1.660 176.552 174.900 -0.014 0.000 1.132 21 G CA 0.252 45.344 45.100 -0.014 0.000 0.782 21 G HN 0.088 nan 8.290 nan 0.000 0.538 22 R N 0.693 121.175 120.500 -0.031 0.000 2.237 22 R HA 0.060 4.385 4.340 -0.026 0.000 0.219 22 R C 2.239 178.529 176.300 -0.017 0.000 1.080 22 R CA 1.028 57.114 56.100 -0.024 0.000 0.995 22 R CB -0.199 30.081 30.300 -0.033 0.000 0.875 22 R HN 0.381 nan 8.270 nan 0.000 0.462 23 K N -0.693 119.695 120.400 -0.020 0.000 1.965 23 K HA -0.025 4.280 4.320 -0.026 0.000 0.214 23 K C 2.077 178.677 176.600 -0.001 0.000 1.042 23 K CA 1.516 57.796 56.287 -0.011 0.000 0.950 23 K CB -0.444 32.048 32.500 -0.012 0.000 0.733 23 K HN 0.167 nan 8.250 nan 0.000 0.441 24 A N 1.129 123.953 122.820 0.007 0.000 1.902 24 A HA -0.128 4.177 4.320 -0.026 0.000 0.217 24 A C 0.677 178.269 177.584 0.013 0.000 1.181 24 A CA 1.130 53.176 52.037 0.015 0.000 0.623 24 A CB -0.347 18.669 19.000 0.026 0.000 0.818 24 A HN 0.404 nan 8.150 nan 0.000 0.443 25 R N -1.344 119.163 120.500 0.013 0.000 2.448 25 R HA -0.086 4.238 4.340 -0.026 0.000 0.336 25 R C 0.054 176.365 176.300 0.019 0.000 1.038 25 R CA 0.772 56.880 56.100 0.012 0.000 0.804 25 R CB -1.835 28.468 30.300 0.006 0.000 2.350 25 R HN 0.928 nan 8.270 nan 0.000 0.484 26 G N 0.708 109.526 108.800 0.029 0.000 2.857 26 G HA2 0.368 4.312 3.960 -0.026 0.000 0.217 26 G HA3 0.368 4.312 3.960 -0.026 0.000 0.217 26 G C 0.986 175.905 174.900 0.033 0.000 1.357 26 G CA -0.016 45.106 45.100 0.036 0.000 1.033 26 G HN 0.723 nan 8.290 nan 0.000 0.571 27 T N -3.291 111.286 114.554 0.038 0.000 2.929 27 T HA 0.205 4.539 4.350 -0.026 0.000 0.271 27 T C 1.888 176.613 174.700 0.042 0.000 1.085 27 T CA 1.489 63.608 62.100 0.032 0.000 1.125 27 T CB -0.356 68.530 68.868 0.030 0.000 0.874 27 T HN 2.243 nan 8.240 nan 0.000 0.494 28 G N 1.747 110.583 108.800 0.060 0.000 2.157 28 G HA2 -0.283 3.661 3.960 -0.026 0.000 0.248 28 G HA3 -0.283 3.661 3.960 -0.026 0.000 0.248 28 G C 0.560 175.502 174.900 0.071 0.000 0.979 28 G CA 0.441 45.572 45.100 0.053 0.000 0.650 28 G HN 0.755 nan 8.290 nan 0.000 0.529 29 E N -0.813 119.462 120.200 0.125 0.000 2.427 29 E HA 0.150 4.484 4.350 -0.026 0.000 0.196 29 E C 2.197 178.874 176.600 0.128 0.000 1.028 29 E CA 0.920 57.414 56.400 0.156 0.000 0.864 29 E CB -0.119 29.712 29.700 0.217 0.000 0.813 29 E HN 0.517 nan 8.360 nan 0.000 0.514 30 M N 1.865 121.523 119.600 0.097 0.000 2.132 30 M HA -0.071 4.393 4.480 -0.026 0.000 0.263 30 M C 1.927 178.158 176.300 -0.115 0.000 1.065 30 M CA 1.823 57.041 55.300 -0.135 0.000 1.122 30 M CB -0.602 31.931 32.600 -0.111 0.000 1.365 30 M HN -0.028 nan 8.290 nan 0.000 0.411 31 T N 0.562 115.088 114.554 -0.046 0.000 2.788 31 T HA -0.155 4.179 4.350 -0.026 0.000 0.268 31 T C 1.731 176.396 174.700 -0.058 0.000 1.044 31 T CA 1.747 63.815 62.100 -0.053 0.000 1.139 31 T CB -0.194 68.660 68.868 -0.022 0.000 0.867 31 T HN 0.563 nan 8.240 nan 0.000 0.454 32 Q N 0.162 119.949 119.800 -0.022 0.000 2.079 32 Q HA -0.023 4.301 4.340 -0.026 0.000 0.200 32 Q C 2.286 178.252 176.000 -0.057 0.000 0.974 32 Q CA 0.771 56.569 55.803 -0.008 0.000 0.840 32 Q CB -0.284 28.488 28.738 0.057 0.000 0.898 32 Q HN 0.273 nan 8.270 nan 0.000 0.430 33 L N 1.094 122.265 121.223 -0.087 0.000 1.970 33 L HA -0.181 4.143 4.340 -0.026 0.000 0.212 33 L C 2.007 178.740 176.870 -0.229 0.000 1.071 33 L CA 1.784 56.528 54.840 -0.159 0.000 0.751 33 L CB -1.064 40.850 42.059 -0.242 0.000 0.889 33 L HN 0.293 nan 8.230 nan 0.000 0.432 34 L N -0.239 120.836 121.223 -0.246 0.000 2.046 34 L HA -0.240 4.084 4.340 -0.026 0.000 0.208 34 L C 2.371 179.083 176.870 -0.264 0.000 1.077 34 L CA 1.211 55.869 54.840 -0.303 0.000 0.747 34 L CB -0.766 41.131 42.059 -0.270 0.000 0.896 34 L HN 0.374 nan 8.230 nan 0.000 0.432 35 N N -0.220 118.375 118.700 -0.174 0.000 2.120 35 N HA -0.145 4.579 4.740 -0.026 0.000 0.188 35 N C 2.046 177.482 175.510 -0.124 0.000 1.024 35 N CA 1.584 54.560 53.050 -0.124 0.000 0.852 35 N CB -0.297 38.149 38.487 -0.069 0.000 1.003 35 N HN 0.189 nan 8.380 nan 0.000 0.424 36 S N 1.117 116.737 115.700 -0.134 0.000 2.368 36 S HA -0.083 4.371 4.470 -0.026 0.000 0.225 36 S C 1.932 176.421 174.600 -0.185 0.000 1.030 36 S CA 0.534 58.652 58.200 -0.137 0.000 0.999 36 S CB -0.305 62.812 63.200 -0.139 0.000 0.844 36 S HN 0.182 nan 8.310 nan 0.000 0.459 37 L N 1.253 122.317 121.223 -0.267 0.000 2.083 37 L HA -0.044 4.281 4.340 -0.026 0.000 0.209 37 L C 2.267 178.965 176.870 -0.286 0.000 1.083 37 L CA 1.451 56.081 54.840 -0.349 0.000 0.752 37 L CB -0.838 40.889 42.059 -0.553 0.000 0.899 37 L HN 0.336 nan 8.230 nan 0.000 0.433 38 C N -1.223 117.917 119.300 -0.267 0.000 2.422 38 C HA -0.145 4.299 4.460 -0.026 0.000 0.279 38 C C 2.635 177.661 174.990 0.060 0.000 1.305 38 C CA 1.387 60.304 59.018 -0.169 0.000 1.757 38 C CB -1.187 26.473 27.740 -0.133 0.000 1.962 38 C HN 0.600 nan 8.230 nan 0.000 0.499 39 T N 0.971 115.520 114.554 -0.009 0.000 2.777 39 T HA -0.097 4.237 4.350 -0.026 0.000 0.266 39 T C 2.140 176.841 174.700 0.001 0.000 1.040 39 T CA 1.598 63.705 62.100 0.010 0.000 1.141 39 T CB -0.377 68.475 68.868 -0.028 0.000 0.868 39 T HN 0.635 nan 8.240 nan 0.000 0.444 40 A N 0.995 123.787 122.820 -0.048 0.000 1.902 40 A HA -0.053 4.251 4.320 -0.026 0.000 0.217 40 A C 2.570 180.163 177.584 0.015 0.000 1.181 40 A CA 1.339 53.345 52.037 -0.051 0.000 0.623 40 A CB -1.056 17.871 19.000 -0.120 0.000 0.818 40 A HN 0.346 nan 8.150 nan 0.000 0.443 41 V N 0.143 120.091 119.914 0.058 0.000 2.407 41 V HA -0.269 3.836 4.120 -0.026 0.000 0.248 41 V C 2.436 178.698 176.094 0.279 0.000 1.055 41 V CA 2.337 64.768 62.300 0.218 0.000 1.049 41 V CB -0.626 31.316 31.823 0.199 0.000 0.662 41 V HN 0.545 nan 8.190 nan 0.000 0.455 42 K N 0.024 120.560 120.400 0.226 0.000 2.097 42 K HA -0.048 4.257 4.320 -0.026 0.000 0.205 42 K C 2.302 178.924 176.600 0.036 0.000 1.050 42 K CA 1.293 57.657 56.287 0.128 0.000 0.938 42 K CB -0.327 32.218 32.500 0.074 0.000 0.718 42 K HN 0.473 nan 8.250 nan 0.000 0.442 43 A N 1.440 124.269 122.820 0.016 0.000 1.898 43 A HA -0.121 4.183 4.320 -0.026 0.000 0.216 43 A C 2.079 179.623 177.584 -0.066 0.000 1.181 43 A CA 1.188 53.208 52.037 -0.028 0.000 0.620 43 A CB -0.500 18.481 19.000 -0.031 0.000 0.819 43 A HN 0.153 nan 8.150 nan 0.000 0.442 44 I N -0.929 119.595 120.570 -0.077 0.000 2.252 44 I HA -0.191 3.963 4.170 -0.026 0.000 0.245 44 I C 2.802 178.702 176.117 -0.361 0.000 1.102 44 I CA 1.398 62.574 61.300 -0.206 0.000 1.385 44 I CB -0.287 37.588 38.000 -0.208 0.000 1.064 44 I HN 0.388 nan 8.210 nan 0.000 0.414 45 S N 0.268 115.806 115.700 -0.269 0.000 2.370 45 S HA -0.197 4.257 4.470 -0.026 0.000 0.226 45 S C 2.067 176.595 174.600 -0.121 0.000 1.033 45 S CA 2.321 60.406 58.200 -0.192 0.000 1.011 45 S CB -0.330 62.930 63.200 0.101 0.000 0.852 45 S HN 0.443 nan 8.310 nan 0.000 0.457 46 T N 1.804 116.305 114.554 -0.088 0.000 2.777 46 T HA 0.091 4.425 4.350 -0.026 0.000 0.266 46 T C 2.080 176.726 174.700 -0.090 0.000 1.040 46 T CA 1.203 63.259 62.100 -0.072 0.000 1.141 46 T CB -0.632 68.201 68.868 -0.058 0.000 0.868 46 T HN 0.511 nan 8.240 nan 0.000 0.444 47 A N 1.109 123.861 122.820 -0.113 0.000 1.873 47 A HA -0.018 4.286 4.320 -0.026 0.000 0.215 47 A C 2.582 180.088 177.584 -0.130 0.000 1.186 47 A CA 1.223 53.189 52.037 -0.118 0.000 0.616 47 A CB -1.055 17.875 19.000 -0.118 0.000 0.823 47 A HN 0.328 nan 8.150 nan 0.000 0.442 48 V N -0.088 119.733 119.914 -0.155 0.000 2.392 48 V HA -0.247 3.857 4.120 -0.026 0.000 0.249 48 V C 2.665 178.729 176.094 -0.052 0.000 1.059 48 V CA 2.300 64.532 62.300 -0.115 0.000 1.051 48 V CB -0.827 30.879 31.823 -0.195 0.000 0.658 48 V HN 0.449 nan 8.190 nan 0.000 0.455 49 R N 1.054 121.521 120.500 -0.056 0.000 2.152 49 R HA -0.116 4.208 4.340 -0.026 0.000 0.232 49 R C 1.707 177.994 176.300 -0.022 0.000 1.117 49 R CA 1.243 57.332 56.100 -0.018 0.000 0.981 49 R CB -0.243 30.045 30.300 -0.020 0.000 0.870 49 R HN 0.764 nan 8.270 nan 0.000 0.451 50 K N -2.401 117.964 120.400 -0.059 0.000 2.706 50 K HA 0.442 4.746 4.320 -0.026 0.000 0.203 50 K C 1.016 177.529 176.600 -0.145 0.000 1.102 50 K CA 0.352 56.595 56.287 -0.073 0.000 1.058 50 K CB 0.833 33.292 32.500 -0.068 0.000 0.779 50 K HN -0.052 nan 8.250 nan 0.000 0.483 51 A N 1.623 124.314 122.820 -0.214 0.000 1.873 51 A HA -0.127 4.177 4.320 -0.026 0.000 0.218 51 A C 2.300 179.492 177.584 -0.653 0.000 1.193 51 A CA 2.196 53.954 52.037 -0.465 0.000 0.629 51 A CB -1.432 17.199 19.000 -0.615 0.000 0.826 51 A HN 0.557 nan 8.150 nan 0.000 0.447 52 G N -0.164 108.271 108.800 -0.608 0.000 2.476 52 G HA2 -0.251 3.693 3.960 -0.026 0.000 0.218 52 G HA3 -0.251 3.693 3.960 -0.026 0.000 0.218 52 G C 1.518 176.411 174.900 -0.012 0.000 1.164 52 G CA 1.248 46.212 45.100 -0.227 0.000 0.768 52 G HN 0.513 nan 8.290 nan 0.000 0.560 53 I N 1.115 121.664 120.570 -0.034 0.000 2.394 53 I HA -0.071 4.084 4.170 -0.026 0.000 0.251 53 I C 2.840 178.878 176.117 -0.132 0.000 1.136 53 I CA 0.912 62.198 61.300 -0.022 0.000 1.425 53 I CB 0.015 37.988 38.000 -0.046 0.000 1.079 53 I HN 0.252 nan 8.210 nan 0.000 0.425 54 A N -1.129 121.594 122.820 -0.161 0.000 2.307 54 A HA 0.053 4.357 4.320 -0.026 0.000 0.218 54 A C 0.632 178.127 177.584 -0.149 0.000 1.228 54 A CA -0.100 51.806 52.037 -0.217 0.000 0.857 54 A CB -0.865 18.035 19.000 -0.167 0.000 0.897 54 A HN 0.637 nan 8.150 nan 0.000 0.495 55 H N -1.487 117.483 119.070 -0.167 0.000 2.741 55 H HA -0.148 4.394 4.556 -0.025 0.000 0.305 55 H C 0.423 175.660 175.328 -0.152 0.000 1.169 55 H CA 0.350 56.318 56.048 -0.133 0.000 1.144 55 H CB -1.667 28.059 29.762 -0.060 0.000 1.397 55 H HN 0.473 nan 8.280 nan 0.000 0.409 56 L N -0.091 121.028 121.223 -0.174 0.000 2.591 56 L HA 0.085 4.409 4.340 -0.026 0.000 0.228 56 L C 0.846 177.673 176.870 -0.071 0.000 1.133 56 L CA 0.333 55.085 54.840 -0.147 0.000 0.880 56 L CB -0.054 41.891 42.059 -0.191 0.000 1.033 56 L HN 0.290 nan 8.230 nan 0.000 0.450 57 Y N 0.105 120.427 120.300 0.036 0.000 2.298 57 Y HA 0.516 5.051 4.550 -0.025 0.000 0.329 57 Y C 1.177 177.086 175.900 0.014 0.000 1.293 57 Y CA -0.221 57.890 58.100 0.019 0.000 1.388 57 Y CB 1.153 39.621 38.460 0.013 0.000 1.309 57 Y HN 0.082 nan 8.280 nan 0.000 0.544 58 G N 0.742 109.658 108.800 0.194 0.000 2.541 58 G HA2 -0.092 3.852 3.960 -0.026 0.000 0.686 58 G HA3 -0.092 3.852 3.960 -0.026 0.000 0.686 58 G C -1.111 173.833 174.900 0.074 0.000 1.286 58 G CA -0.652 44.508 45.100 0.100 0.000 0.894 58 G HN 0.899 nan 8.290 nan 0.000 0.575 59 I N -1.648 118.952 120.570 0.050 0.000 2.834 59 I HA 0.743 4.897 4.170 -0.026 0.000 0.305 59 I C 1.188 177.326 176.117 0.034 0.000 1.008 59 I CA -0.281 61.042 61.300 0.039 0.000 1.273 59 I CB 1.741 39.758 38.000 0.029 0.000 1.432 59 I HN 1.221 nan 8.210 nan 0.000 0.557 60 A N 2.617 125.454 122.820 0.028 0.000 2.348 60 A HA 0.474 4.778 4.320 -0.026 0.000 0.224 60 A C 1.404 178.998 177.584 0.016 0.000 1.227 60 A CA 0.219 52.270 52.037 0.022 0.000 0.885 60 A CB -0.582 18.430 19.000 0.020 0.000 0.933 60 A HN 1.742 nan 8.150 nan 0.000 0.506 61 G N 0.160 108.970 108.800 0.016 0.000 2.291 61 G HA2 0.055 3.999 3.960 -0.026 0.000 0.271 61 G HA3 0.055 3.999 3.960 -0.026 0.000 0.271 61 G C 0.038 174.943 174.900 0.008 0.000 1.099 61 G CA 0.709 45.816 45.100 0.012 0.000 0.919 61 G HN 1.930 nan 8.290 nan 0.000 0.496 62 S N -2.051 113.654 115.700 0.008 0.000 2.615 62 S HA 0.844 5.298 4.470 -0.026 0.000 0.268 62 S C -0.740 173.861 174.600 0.001 0.000 1.146 62 S CA -0.037 58.165 58.200 0.003 0.000 0.818 62 S CB 2.336 65.536 63.200 0.001 0.000 1.111 62 S HN 0.953 nan 8.310 nan 0.000 0.465 63 T N 2.338 116.888 114.554 -0.006 0.000 2.876 63 T HA 0.654 4.989 4.350 -0.026 0.000 0.289 63 T C -0.411 174.272 174.700 -0.028 0.000 1.014 63 T CA -0.761 61.332 62.100 -0.011 0.000 0.986 63 T CB 1.276 70.138 68.868 -0.009 0.000 1.021 63 T HN 0.876 nan 8.240 nan 0.000 0.458 64 N N 0.658 119.335 118.700 -0.039 0.000 2.413 64 N HA 0.244 4.968 4.740 -0.026 0.000 0.266 64 N C 1.321 176.766 175.510 -0.107 0.000 1.238 64 N CA -0.874 52.130 53.050 -0.078 0.000 0.972 64 N CB -0.001 38.436 38.487 -0.083 0.000 1.210 64 N HN 0.245 nan 8.380 nan 0.000 0.547 65 V N -0.533 119.262 119.914 -0.199 0.000 2.568 65 V HA -0.209 3.895 4.120 -0.026 0.000 0.253 65 V C 1.417 177.419 176.094 -0.153 0.000 1.072 65 V CA 2.713 64.879 62.300 -0.223 0.000 1.084 65 V CB -1.359 30.187 31.823 -0.462 0.000 0.676 65 V HN 0.946 nan 8.190 nan 0.000 0.469 66 T N -2.530 111.946 114.554 -0.131 0.000 3.144 66 T HA 0.356 4.690 4.350 -0.026 0.000 0.249 66 T C 1.445 176.133 174.700 -0.020 0.000 1.089 66 T CA 0.587 62.660 62.100 -0.046 0.000 0.989 66 T CB 0.171 69.042 68.868 0.005 0.000 0.992 66 T HN 1.306 nan 8.240 nan 0.000 0.540 67 G N 1.624 110.407 108.800 -0.028 0.000 2.143 67 G HA2 -0.201 3.743 3.960 -0.026 0.000 0.248 67 G HA3 -0.201 3.743 3.960 -0.026 0.000 0.248 67 G C -0.412 174.491 174.900 0.005 0.000 0.991 67 G CA -0.075 45.020 45.100 -0.009 0.000 0.689 67 G HN 0.572 nan 8.290 nan 0.000 0.522 68 D N -0.266 120.137 120.400 0.005 0.000 2.329 68 D HA 0.438 5.062 4.640 -0.026 0.000 0.246 68 D C 0.607 176.917 176.300 0.016 0.000 1.111 68 D CA -0.108 53.904 54.000 0.020 0.000 0.941 68 D CB 0.888 41.705 40.800 0.028 0.000 1.169 68 D HN 0.210 nan 8.370 nan 0.000 0.441 69 Q N 1.036 120.850 119.800 0.024 0.000 2.389 69 Q HA 0.226 4.550 4.340 -0.026 0.000 0.244 69 Q C -1.089 174.925 176.000 0.024 0.000 1.056 69 Q CA -0.423 55.393 55.803 0.021 0.000 0.908 69 Q CB 0.389 29.142 28.738 0.025 0.000 1.273 69 Q HN 0.160 nan 8.270 nan 0.000 0.471 70 V N 5.606 125.530 119.914 0.018 0.000 2.557 70 V HA -0.022 4.082 4.120 -0.026 0.000 0.301 70 V C 0.526 176.638 176.094 0.030 0.000 1.026 70 V CA 0.276 62.589 62.300 0.021 0.000 1.137 70 V CB -0.056 31.775 31.823 0.012 0.000 0.917 70 V HN 0.619 nan 8.190 nan 0.000 0.484 71 K N 4.280 124.704 120.400 0.040 0.000 2.106 71 K HA 0.404 4.708 4.320 -0.026 0.000 0.246 71 K C 1.065 177.693 176.600 0.047 0.000 0.987 71 K CA -0.724 55.594 56.287 0.051 0.000 0.904 71 K CB 0.997 33.538 32.500 0.068 0.000 1.071 71 K HN 0.433 nan 8.250 nan 0.000 0.453 72 K N 0.626 121.057 120.400 0.052 0.000 2.097 72 K HA -0.057 4.248 4.320 -0.026 0.000 0.206 72 K C 1.930 178.547 176.600 0.029 0.000 1.049 72 K CA 1.140 57.449 56.287 0.037 0.000 0.933 72 K CB -0.095 32.426 32.500 0.036 0.000 0.717 72 K HN 0.284 nan 8.250 nan 0.000 0.442 73 L N 1.026 122.273 121.223 0.041 0.000 2.291 73 L HA -0.158 4.166 4.340 -0.026 0.000 0.214 73 L C 1.670 178.561 176.870 0.035 0.000 1.120 73 L CA 0.713 55.570 54.840 0.028 0.000 0.799 73 L CB -0.301 41.784 42.059 0.042 0.000 0.925 73 L HN 0.161 nan 8.230 nan 0.000 0.446 74 D N -0.245 120.183 120.400 0.046 0.000 2.084 74 D HA -0.147 4.477 4.640 -0.026 0.000 0.194 74 D C 2.314 178.640 176.300 0.044 0.000 0.990 74 D CA 1.201 55.231 54.000 0.050 0.000 0.826 74 D CB -0.168 40.658 40.800 0.043 0.000 0.971 74 D HN 0.065 nan 8.370 nan 0.000 0.453 75 V N 1.380 121.313 119.914 0.031 0.000 2.233 75 V HA -0.236 3.868 4.120 -0.026 0.000 0.247 75 V C 2.545 178.653 176.094 0.022 0.000 1.050 75 V CA 1.366 63.681 62.300 0.025 0.000 1.010 75 V CB -0.671 31.163 31.823 0.017 0.000 0.637 75 V HN 0.134 nan 8.190 nan 0.000 0.444 76 L N 1.404 122.633 121.223 0.011 0.000 1.971 76 L HA -0.227 4.097 4.340 -0.026 0.000 0.215 76 L C 2.755 179.626 176.870 0.001 0.000 1.072 76 L CA 2.864 57.702 54.840 -0.003 0.000 0.758 76 L CB -1.111 40.936 42.059 -0.020 0.000 0.889 76 L HN 0.549 nan 8.230 nan 0.000 0.433 77 S N -0.785 114.922 115.700 0.011 0.000 2.370 77 S HA -0.259 4.195 4.470 -0.026 0.000 0.226 77 S C 1.976 176.607 174.600 0.051 0.000 1.033 77 S CA 1.455 59.670 58.200 0.025 0.000 1.011 77 S CB -1.147 62.085 63.200 0.055 0.000 0.852 77 S HN 0.647 nan 8.310 nan 0.000 0.457 78 N N 2.194 120.945 118.700 0.085 0.000 2.084 78 N HA -0.119 4.605 4.740 -0.026 0.000 0.190 78 N C 1.273 176.837 175.510 0.090 0.000 1.030 78 N CA 1.938 55.075 53.050 0.146 0.000 0.849 78 N CB -0.619 37.941 38.487 0.122 0.000 1.012 78 N HN 0.386 nan 8.380 nan 0.000 0.423 79 D N 0.164 120.589 120.400 0.042 0.000 2.092 79 D HA -0.129 4.495 4.640 -0.026 0.000 0.193 79 D C 2.100 178.389 176.300 -0.018 0.000 0.994 79 D CA 0.771 54.779 54.000 0.014 0.000 0.828 79 D CB -0.513 40.289 40.800 0.003 0.000 0.963 79 D HN 0.286 nan 8.370 nan 0.000 0.450 80 L N 0.373 121.578 121.223 -0.030 0.000 2.013 80 L HA -0.206 4.119 4.340 -0.026 0.000 0.212 80 L C 2.568 179.375 176.870 -0.104 0.000 1.073 80 L CA 0.898 55.703 54.840 -0.058 0.000 0.753 80 L CB -0.462 41.566 42.059 -0.051 0.000 0.890 80 L HN -0.020 nan 8.230 nan 0.000 0.432 81 V N -0.377 119.451 119.914 -0.142 0.000 2.358 81 V HA -0.268 3.836 4.120 -0.026 0.000 0.246 81 V C 2.404 178.315 176.094 -0.304 0.000 1.047 81 V CA 1.320 63.431 62.300 -0.314 0.000 1.035 81 V CB -0.392 31.093 31.823 -0.563 0.000 0.658 81 V HN 0.274 nan 8.190 nan 0.000 0.452 82 I N 0.780 121.268 120.570 -0.136 0.000 2.127 82 I HA -0.217 3.937 4.170 -0.026 0.000 0.241 82 I C 2.416 178.489 176.117 -0.073 0.000 1.075 82 I CA 1.714 62.994 61.300 -0.033 0.000 1.334 82 I CB -1.458 36.578 38.000 0.061 0.000 1.040 82 I HN 0.399 nan 8.210 nan 0.000 0.405 83 N N 1.052 119.709 118.700 -0.073 0.000 2.069 83 N HA -0.148 4.576 4.740 -0.026 0.000 0.191 83 N C 2.012 177.454 175.510 -0.114 0.000 1.031 83 N CA 1.965 54.966 53.050 -0.082 0.000 0.852 83 N CB -0.595 37.853 38.487 -0.065 0.000 1.018 83 N HN 0.453 nan 8.380 nan 0.000 0.423 84 V N -0.568 119.268 119.914 -0.130 0.000 2.427 84 V HA -0.069 4.035 4.120 -0.026 0.000 0.248 84 V C 2.237 178.232 176.094 -0.165 0.000 1.051 84 V CA 1.194 63.408 62.300 -0.142 0.000 1.048 84 V CB -0.879 30.858 31.823 -0.143 0.000 0.666 84 V HN 0.131 nan 8.190 nan 0.000 0.456 85 L N -0.390 120.724 121.223 -0.181 0.000 2.093 85 L HA -0.102 4.222 4.340 -0.026 0.000 0.208 85 L C 2.907 179.696 176.870 -0.135 0.000 1.085 85 L CA 1.938 56.680 54.840 -0.164 0.000 0.755 85 L CB -0.563 41.391 42.059 -0.174 0.000 0.904 85 L HN 0.317 nan 8.230 nan 0.000 0.435 86 K N 0.023 120.341 120.400 -0.137 0.000 2.025 86 K HA -0.130 4.174 4.320 -0.026 0.000 0.207 86 K C 2.198 178.617 176.600 -0.302 0.000 1.049 86 K CA 1.725 57.917 56.287 -0.159 0.000 0.933 86 K CB -0.202 32.224 32.500 -0.122 0.000 0.714 86 K HN 0.318 nan 8.250 nan 0.000 0.438 87 S N 0.718 116.230 115.700 -0.313 0.000 2.555 87 S HA -0.073 4.381 4.470 -0.026 0.000 0.230 87 S C 1.804 176.084 174.600 -0.533 0.000 0.978 87 S CA 1.102 59.015 58.200 -0.479 0.000 0.934 87 S CB -0.264 62.778 63.200 -0.263 0.000 0.766 87 S HN 0.266 nan 8.310 nan 0.000 0.533 88 S N 0.573 116.090 115.700 -0.304 0.000 2.522 88 S HA 0.116 4.571 4.470 -0.026 0.000 0.227 88 S C 0.558 175.194 174.600 0.059 0.000 0.986 88 S CA -0.068 58.071 58.200 -0.102 0.000 0.929 88 S CB -1.197 61.963 63.200 -0.068 0.000 0.769 88 S HN 0.507 nan 8.310 nan 0.000 0.529 89 F N 0.173 120.127 119.950 0.007 0.000 3.091 89 F HA -0.249 4.262 4.527 -0.027 0.000 0.288 89 F C 1.154 176.978 175.800 0.039 0.000 0.907 89 F CA 0.338 58.348 58.000 0.017 0.000 1.028 89 F CB -1.828 37.178 39.000 0.010 0.000 1.022 89 F HN 0.447 nan 8.300 nan 0.000 0.665 90 A N -1.700 121.218 122.820 0.163 0.000 2.548 90 A HA 0.469 4.773 4.320 -0.026 0.000 0.236 90 A C 0.885 178.606 177.584 0.229 0.000 1.246 90 A CA 0.711 52.874 52.037 0.211 0.000 0.993 90 A CB 0.355 19.477 19.000 0.204 0.000 1.209 90 A HN 0.439 nan 8.150 nan 0.000 0.570 91 T N -3.898 110.736 114.554 0.133 0.000 2.930 91 T HA 0.501 4.835 4.350 -0.026 0.000 0.290 91 T C 0.595 175.344 174.700 0.082 0.000 1.052 91 T CA -0.010 62.167 62.100 0.129 0.000 1.017 91 T CB 1.516 70.442 68.868 0.097 0.000 1.137 91 T HN 0.749 nan 8.240 nan 0.000 0.511 92 C N -0.216 119.132 119.300 0.081 0.000 3.721 92 C HA 0.632 5.076 4.460 -0.026 0.000 0.562 92 C C -0.015 175.009 174.990 0.057 0.000 1.399 92 C CA -0.324 58.727 59.018 0.055 0.000 2.478 92 C CB -0.470 27.294 27.740 0.040 0.000 3.668 92 C HN 0.673 nan 8.230 nan 0.000 0.565 93 V N 2.467 122.427 119.914 0.076 0.000 2.656 93 V HA 0.635 4.739 4.120 -0.026 0.000 0.307 93 V C -0.842 175.318 176.094 0.110 0.000 1.051 93 V CA -0.192 62.153 62.300 0.074 0.000 0.893 93 V CB 1.836 33.694 31.823 0.059 0.000 0.999 93 V HN 0.409 nan 8.190 nan 0.000 0.426 94 L N 4.555 125.840 121.223 0.104 0.000 2.410 94 L HA 0.697 5.021 4.340 -0.026 0.000 0.270 94 L C -1.031 175.870 176.870 0.052 0.000 0.983 94 L CA -0.823 54.112 54.840 0.158 0.000 0.822 94 L CB 2.309 44.509 42.059 0.235 0.000 1.285 94 L HN 0.332 nan 8.230 nan 0.000 0.409 95 V N 1.810 121.713 119.914 -0.019 0.000 2.378 95 V HA 0.440 4.544 4.120 -0.026 0.000 0.288 95 V C -0.157 175.584 176.094 -0.589 0.000 1.016 95 V CA -0.244 61.945 62.300 -0.185 0.000 0.840 95 V CB 1.764 33.548 31.823 -0.066 0.000 0.994 95 V HN 0.804 nan 8.190 nan 0.000 0.431 96 S N 2.725 118.022 115.700 -0.672 0.000 2.513 96 S HA 0.356 4.810 4.470 -0.026 0.000 0.299 96 S C 0.883 175.068 174.600 -0.692 0.000 1.087 96 S CA -0.516 57.059 58.200 -1.041 0.000 1.012 96 S CB 1.925 64.625 63.200 -0.832 0.000 1.044 96 S HN 0.878 nan 8.310 nan 0.000 0.485 97 E N 1.864 121.468 120.200 -0.994 0.000 2.118 97 E HA -0.167 4.167 4.350 -0.026 0.000 0.195 97 E C 0.573 177.044 176.600 -0.215 0.000 0.992 97 E CA 1.239 57.222 56.400 -0.695 0.000 0.804 97 E CB 0.078 29.455 29.700 -0.538 0.000 0.741 97 E HN 0.640 nan 8.360 nan 0.000 0.458 98 E N 0.831 120.912 120.200 -0.199 0.000 2.481 98 E HA 0.013 4.347 4.350 -0.026 0.000 0.195 98 E C -0.298 176.262 176.600 -0.066 0.000 1.047 98 E CA 0.424 56.767 56.400 -0.095 0.000 0.867 98 E CB 0.079 29.752 29.700 -0.045 0.000 0.858 98 E HN 0.267 nan 8.360 nan 0.000 0.513 99 D N 0.653 121.019 120.400 -0.055 0.000 2.308 99 D HA 0.067 4.691 4.640 -0.026 0.000 0.242 99 D C 0.933 177.290 176.300 0.095 0.000 1.059 99 D CA -0.272 53.727 54.000 -0.001 0.000 0.830 99 D CB 2.229 43.022 40.800 -0.013 0.000 1.161 99 D HN -0.122 nan 8.370 nan 0.000 0.494 100 K N 2.228 122.657 120.400 0.048 0.000 2.044 100 K HA -0.180 4.124 4.320 -0.026 0.000 0.210 100 K C 0.020 176.735 176.600 0.191 0.000 1.049 100 K CA 1.300 57.632 56.287 0.075 0.000 0.927 100 K CB 0.218 32.728 32.500 0.017 0.000 0.713 100 K HN 0.336 nan 8.250 nan 0.000 0.443 101 N N -1.158 117.606 118.700 0.106 0.000 2.381 101 N HA 0.360 5.084 4.740 -0.026 0.000 0.294 101 N C -1.521 174.008 175.510 0.032 0.000 1.216 101 N CA -0.508 52.584 53.050 0.070 0.000 0.803 101 N CB 1.747 40.259 38.487 0.041 0.000 1.372 101 N HN 0.213 nan 8.380 nan 0.000 0.500 102 A N 0.850 123.673 122.820 0.004 0.000 2.483 102 A HA 0.225 4.529 4.320 -0.026 0.000 0.238 102 A C -0.205 177.386 177.584 0.011 0.000 1.070 102 A CA 0.087 52.120 52.037 -0.008 0.000 0.770 102 A CB -0.183 18.812 19.000 -0.009 0.000 1.008 102 A HN 0.510 nan 8.150 nan 0.000 0.497 103 I N 3.015 123.598 120.570 0.021 0.000 2.353 103 I HA 0.230 4.384 4.170 -0.026 0.000 0.293 103 I C -0.165 175.974 176.117 0.037 0.000 0.992 103 I CA -0.410 60.910 61.300 0.034 0.000 1.268 103 I CB 1.005 39.038 38.000 0.055 0.000 1.387 103 I HN 0.331 nan 8.210 nan 0.000 0.478 104 I N 6.828 127.415 120.570 0.028 0.000 2.330 104 I HA 0.240 4.394 4.170 -0.026 0.000 0.289 104 I C 0.293 176.424 176.117 0.024 0.000 1.001 104 I CA -0.772 60.544 61.300 0.026 0.000 1.193 104 I CB 1.286 39.298 38.000 0.019 0.000 1.345 104 I HN 0.100 nan 8.210 nan 0.000 0.461 105 V N 6.833 126.763 119.914 0.027 0.000 2.585 105 V HA -0.020 4.084 4.120 -0.026 0.000 0.296 105 V C 0.995 177.099 176.094 0.017 0.000 1.035 105 V CA -0.571 61.739 62.300 0.017 0.000 1.084 105 V CB 0.151 31.985 31.823 0.018 0.000 0.953 105 V HN 0.853 nan 8.190 nan 0.000 0.483 106 E N 6.163 126.369 120.200 0.010 0.000 2.481 106 E HA -0.022 4.312 4.350 -0.026 0.000 0.263 106 E C -1.979 174.638 176.600 0.029 0.000 0.992 106 E CA -1.110 55.300 56.400 0.017 0.000 0.938 106 E CB 0.113 29.820 29.700 0.012 0.000 0.933 106 E HN 0.376 nan 8.360 nan 0.000 0.453 107 P HA -0.267 nan 4.420 nan 0.000 0.217 107 P C 0.924 178.262 177.300 0.064 0.000 1.158 107 P CA 1.508 64.632 63.100 0.040 0.000 0.887 107 P CB 0.113 31.832 31.700 0.031 0.000 0.792 108 E N -0.244 120.000 120.200 0.073 0.000 2.118 108 E HA -0.173 4.161 4.350 -0.026 0.000 0.195 108 E C 1.258 177.991 176.600 0.222 0.000 0.992 108 E CA 1.346 57.818 56.400 0.119 0.000 0.804 108 E CB -0.501 29.266 29.700 0.112 0.000 0.741 108 E HN 0.441 nan 8.360 nan 0.000 0.458 109 K N 0.434 120.929 120.400 0.158 0.000 2.397 109 K HA 0.183 4.487 4.320 -0.026 0.000 0.202 109 K C 0.324 176.996 176.600 0.120 0.000 1.022 109 K CA -0.195 56.175 56.287 0.138 0.000 1.141 109 K CB 0.627 33.027 32.500 -0.168 0.000 0.857 109 K HN -0.107 nan 8.250 nan 0.000 0.514 110 R N 0.933 121.507 120.500 0.124 0.000 2.491 110 R HA 0.204 4.528 4.340 -0.026 0.000 0.283 110 R C 0.454 176.819 176.300 0.108 0.000 1.072 110 R CA -0.090 56.063 56.100 0.089 0.000 1.048 110 R CB 0.978 31.313 30.300 0.059 0.000 0.983 110 R HN 0.163 nan 8.270 nan 0.000 0.450 111 G N 0.502 109.355 108.800 0.088 0.000 3.042 111 G HA2 0.237 4.181 3.960 -0.026 0.000 0.278 111 G HA3 0.237 4.181 3.960 -0.026 0.000 0.278 111 G C -0.241 174.663 174.900 0.007 0.000 1.371 111 G CA -0.750 44.398 45.100 0.080 0.000 1.009 111 G HN 0.631 nan 8.290 nan 0.000 0.523 112 K N -1.111 119.224 120.400 -0.108 0.000 2.437 112 K HA 0.253 4.558 4.320 -0.026 0.000 0.198 112 K C -0.838 175.557 176.600 -0.343 0.000 1.024 112 K CA -0.039 56.102 56.287 -0.243 0.000 1.148 112 K CB -0.001 32.293 32.500 -0.344 0.000 0.860 112 K HN 0.319 nan 8.250 nan 0.000 0.515 113 Y N 0.422 120.751 120.300 0.049 0.000 2.457 113 Y HA 0.395 4.930 4.550 -0.025 0.000 0.333 113 Y C -0.120 175.827 175.900 0.079 0.000 1.119 113 Y CA -1.330 56.806 58.100 0.061 0.000 1.143 113 Y CB 1.918 40.403 38.460 0.043 0.000 1.230 113 Y HN -0.295 nan 8.280 nan 0.000 0.469 114 V N 3.617 123.715 119.914 0.306 0.000 2.409 114 V HA 0.494 4.599 4.120 -0.026 0.000 0.291 114 V C -0.831 175.433 176.094 0.282 0.000 1.020 114 V CA -0.856 61.594 62.300 0.251 0.000 0.848 114 V CB 1.434 33.400 31.823 0.239 0.000 0.990 114 V HN 0.511 nan 8.190 nan 0.000 0.430 115 V N 3.853 123.918 119.914 0.252 0.000 2.444 115 V HA 0.417 4.521 4.120 -0.026 0.000 0.294 115 V C -0.200 176.108 176.094 0.357 0.000 1.022 115 V CA -0.488 61.979 62.300 0.278 0.000 0.850 115 V CB 1.660 33.618 31.823 0.225 0.000 0.992 115 V HN 0.945 nan 8.190 nan 0.000 0.426 116 C N 6.328 125.831 119.300 0.338 0.000 2.329 116 C HA 0.906 5.350 4.460 -0.026 0.000 0.329 116 C C -0.233 174.978 174.990 0.368 0.000 1.275 116 C CA -0.732 58.448 59.018 0.270 0.000 1.726 116 C CB -0.209 27.709 27.740 0.295 0.000 2.291 116 C HN 0.862 nan 8.230 nan 0.000 0.514 117 F N 0.435 120.477 119.950 0.154 0.000 2.668 117 F HA 0.634 5.147 4.527 -0.024 0.000 0.309 117 F C -1.118 174.689 175.800 0.013 0.000 1.117 117 F CA -1.149 56.942 58.000 0.151 0.000 0.951 117 F CB 1.048 40.126 39.000 0.129 0.000 1.323 117 F HN 0.348 nan 8.300 nan 0.000 0.451 118 D N 3.743 124.312 120.400 0.282 0.000 2.472 118 D HA 0.372 4.996 4.640 -0.026 0.000 0.234 118 D C -1.718 174.757 176.300 0.292 0.000 1.088 118 D CA -2.722 51.372 54.000 0.157 0.000 0.882 118 D CB 1.713 42.673 40.800 0.266 0.000 1.037 118 D HN 0.285 nan 8.370 nan 0.000 0.520 119 P HA -0.123 nan 4.420 nan 0.000 0.217 119 P C 0.224 177.662 177.300 0.230 0.000 1.151 119 P CA 0.593 63.886 63.100 0.320 0.000 0.849 119 P CB 0.689 32.556 31.700 0.279 0.000 0.787 120 L N -0.338 120.997 121.223 0.186 0.000 2.541 120 L HA 0.440 4.764 4.340 -0.026 0.000 0.266 120 L C -1.308 175.654 176.870 0.152 0.000 0.966 120 L CA -0.769 54.181 54.840 0.183 0.000 0.871 120 L CB 1.786 43.927 42.059 0.136 0.000 1.232 120 L HN -0.306 nan 8.230 nan 0.000 0.408 121 D N 3.558 124.051 120.400 0.155 0.000 2.175 121 D HA 0.663 5.287 4.640 -0.026 0.000 0.248 121 D C 0.621 176.972 176.300 0.085 0.000 1.047 121 D CA 0.864 54.927 54.000 0.106 0.000 0.883 121 D CB 1.517 42.360 40.800 0.071 0.000 1.180 121 D HN 0.923 nan 8.370 nan 0.000 0.438 122 G N 2.019 110.860 108.800 0.067 0.000 2.520 122 G HA2 -0.218 3.727 3.960 -0.026 0.000 0.264 122 G HA3 -0.218 3.727 3.960 -0.026 0.000 0.264 122 G C 0.878 175.817 174.900 0.065 0.000 1.140 122 G CA 0.252 45.384 45.100 0.054 0.000 1.012 122 G HN 0.390 nan 8.290 nan 0.000 0.511 123 S N 0.079 115.821 115.700 0.070 0.000 2.383 123 S HA -0.102 4.352 4.470 -0.026 0.000 0.227 123 S C 2.700 177.331 174.600 0.051 0.000 1.026 123 S CA 1.827 60.066 58.200 0.065 0.000 0.981 123 S CB -0.161 63.078 63.200 0.064 0.000 0.818 123 S HN 1.600 nan 8.310 nan 0.000 0.472 124 S N 2.135 117.868 115.700 0.056 0.000 2.442 124 S HA -0.000 4.454 4.470 -0.026 0.000 0.236 124 S C 1.225 175.840 174.600 0.024 0.000 1.007 124 S CA 0.844 59.072 58.200 0.047 0.000 0.965 124 S CB -0.298 62.945 63.200 0.073 0.000 0.773 124 S HN 0.378 nan 8.310 nan 0.000 0.504 125 N N 0.859 119.573 118.700 0.023 0.000 2.268 125 N HA 0.274 4.998 4.740 -0.026 0.000 0.204 125 N C 0.956 176.463 175.510 -0.006 0.000 1.124 125 N CA -0.032 53.021 53.050 0.006 0.000 0.838 125 N CB 0.077 38.569 38.487 0.010 0.000 0.994 125 N HN 0.360 nan 8.380 nan 0.000 0.489 126 I N 1.194 121.762 120.570 -0.003 0.000 2.113 126 I HA -0.209 3.945 4.170 -0.026 0.000 0.238 126 I C 1.365 177.381 176.117 -0.169 0.000 1.070 126 I CA 1.461 62.761 61.300 -0.001 0.000 1.332 126 I CB -0.896 37.138 38.000 0.056 0.000 1.044 126 I HN -0.018 nan 8.210 nan 0.000 0.402 127 D N 0.660 120.896 120.400 -0.273 0.000 2.178 127 D HA -0.142 4.482 4.640 -0.026 0.000 0.201 127 D C 1.916 178.000 176.300 -0.359 0.000 0.980 127 D CA 1.168 54.863 54.000 -0.510 0.000 0.842 127 D CB -0.234 40.378 40.800 -0.312 0.000 0.948 127 D HN 0.542 nan 8.370 nan 0.000 0.472 128 C N -0.682 118.511 119.300 -0.178 0.000 2.625 128 C HA 0.409 4.853 4.460 -0.026 0.000 0.285 128 C C 0.899 175.853 174.990 -0.061 0.000 1.279 128 C CA -0.749 58.208 59.018 -0.102 0.000 1.698 128 C CB -1.446 26.261 27.740 -0.054 0.000 1.821 128 C HN 0.207 nan 8.230 nan 0.000 0.600 129 L N -0.426 120.758 121.223 -0.066 0.000 4.179 129 L HA -0.164 4.160 4.340 -0.026 0.000 0.418 129 L C 0.559 177.443 176.870 0.025 0.000 1.168 129 L CA 0.605 55.451 54.840 0.010 0.000 0.972 129 L CB -2.397 39.680 42.059 0.031 0.000 2.005 129 L HN 0.466 nan 8.230 nan 0.000 0.935 130 V N -0.533 119.388 119.914 0.012 0.000 2.881 130 V HA 0.276 4.381 4.120 -0.026 0.000 0.303 130 V C 1.324 177.439 176.094 0.035 0.000 1.070 130 V CA -0.182 62.128 62.300 0.017 0.000 1.074 130 V CB 1.659 33.484 31.823 0.003 0.000 1.012 130 V HN 0.357 nan 8.190 nan 0.000 0.482 131 S N 4.665 120.382 115.700 0.029 0.000 2.593 131 S HA 0.195 4.649 4.470 -0.026 0.000 0.300 131 S C -0.092 174.537 174.600 0.049 0.000 1.267 131 S CA 0.204 58.428 58.200 0.041 0.000 1.065 131 S CB -0.413 62.789 63.200 0.002 0.000 0.807 131 S HN 0.571 nan 8.310 nan 0.000 0.499 132 I N -0.845 119.796 120.570 0.119 0.000 3.239 132 I HA 1.050 5.204 4.170 -0.026 0.000 0.314 132 I C 0.272 176.512 176.117 0.206 0.000 1.126 132 I CA -1.198 60.193 61.300 0.152 0.000 0.973 132 I CB 2.039 40.156 38.000 0.196 0.000 1.252 132 I HN 0.662 nan 8.210 nan 0.000 0.463 133 G N 0.378 109.296 108.800 0.198 0.000 2.570 133 G HA2 0.621 4.565 3.960 -0.026 0.000 0.310 133 G HA3 0.621 4.565 3.960 -0.026 0.000 0.310 133 G C -1.688 173.329 174.900 0.195 0.000 1.266 133 G CA -0.471 44.638 45.100 0.014 0.000 0.825 133 G HN 0.686 nan 8.290 nan 0.000 0.483 134 T N 0.506 115.120 114.554 0.100 0.000 2.921 134 T HA 0.624 4.958 4.350 -0.026 0.000 0.297 134 T C -0.696 174.157 174.700 0.255 0.000 1.013 134 T CA -0.139 62.100 62.100 0.232 0.000 0.990 134 T CB 1.328 70.363 68.868 0.278 0.000 1.023 134 T HN 0.473 nan 8.240 nan 0.000 0.447 135 I N 4.101 124.839 120.570 0.281 0.000 2.509 135 I HA 0.702 4.856 4.170 -0.026 0.000 0.293 135 I C -0.896 175.429 176.117 0.346 0.000 1.020 135 I CA -1.125 60.320 61.300 0.241 0.000 1.088 135 I CB 1.471 39.561 38.000 0.150 0.000 1.267 135 I HN 0.637 nan 8.210 nan 0.000 0.430 136 F N 2.749 122.789 119.950 0.148 0.000 2.613 136 F HA 0.957 5.468 4.527 -0.027 0.000 0.310 136 F C -0.365 175.461 175.800 0.043 0.000 1.085 136 F CA -1.089 56.990 58.000 0.132 0.000 0.945 136 F CB 1.719 40.752 39.000 0.057 0.000 1.298 136 F HN 0.412 nan 8.300 nan 0.000 0.455 137 G N 3.010 111.900 108.800 0.150 0.000 2.707 137 G HA2 0.630 4.574 3.960 -0.026 0.000 0.299 137 G HA3 0.630 4.574 3.960 -0.026 0.000 0.299 137 G C -1.789 173.044 174.900 -0.112 0.000 1.442 137 G CA -0.788 44.240 45.100 -0.119 0.000 1.009 137 G HN 0.601 nan 8.290 nan 0.000 0.515 138 I N 1.992 122.418 120.570 -0.239 0.000 2.354 138 I HA 0.418 4.572 4.170 -0.026 0.000 0.292 138 I C -0.981 174.959 176.117 -0.294 0.000 0.989 138 I CA -1.227 59.979 61.300 -0.156 0.000 1.188 138 I CB 1.069 38.988 38.000 -0.134 0.000 1.342 138 I HN 0.353 nan 8.210 nan 0.000 0.457 139 Y N 4.284 124.657 120.300 0.121 0.000 2.446 139 Y HA 0.496 5.031 4.550 -0.026 0.000 0.345 139 Y C 0.560 176.583 175.900 0.205 0.000 0.984 139 Y CA -0.809 57.358 58.100 0.113 0.000 1.058 139 Y CB 1.735 40.231 38.460 0.061 0.000 1.220 139 Y HN 0.471 nan 8.280 nan 0.000 0.455 140 R N 2.779 123.469 120.500 0.317 0.000 2.308 140 R HA 0.253 4.577 4.340 -0.026 0.000 0.305 140 R C -0.373 175.965 176.300 0.064 0.000 1.053 140 R CA -0.722 55.451 56.100 0.122 0.000 0.957 140 R CB 0.625 30.955 30.300 0.049 0.000 1.022 140 R HN 0.671 nan 8.270 nan 0.000 0.461 141 K N 3.896 124.287 120.400 -0.014 0.000 2.412 141 K HA -0.033 4.271 4.320 -0.026 0.000 0.284 141 K C 0.537 177.123 176.600 -0.023 0.000 1.046 141 K CA -0.114 56.168 56.287 -0.008 0.000 0.999 141 K CB 0.504 32.990 32.500 -0.023 0.000 0.941 141 K HN 0.764 nan 8.250 nan 0.000 0.474 142 N N 2.061 120.755 118.700 -0.010 0.000 2.349 142 N HA -0.115 4.609 4.740 -0.026 0.000 0.180 142 N C 0.473 175.973 175.510 -0.016 0.000 1.024 142 N CA 0.360 53.403 53.050 -0.012 0.000 0.869 142 N CB -0.602 37.882 38.487 -0.004 0.000 1.022 142 N HN 0.535 nan 8.380 nan 0.000 0.433 143 S N 0.667 116.357 115.700 -0.016 0.000 2.614 143 S HA 0.012 4.466 4.470 -0.026 0.000 0.251 143 S C 1.179 175.771 174.600 -0.015 0.000 1.388 143 S CA 0.892 59.083 58.200 -0.015 0.000 0.973 143 S CB 0.220 63.411 63.200 -0.016 0.000 0.926 143 S HN 0.591 nan 8.310 nan 0.000 0.580 144 T N -3.288 111.259 114.554 -0.012 0.000 2.959 144 T HA 0.172 4.507 4.350 -0.026 0.000 0.254 144 T C 0.294 174.989 174.700 -0.008 0.000 1.003 144 T CA 0.110 62.204 62.100 -0.011 0.000 0.950 144 T CB -0.496 68.366 68.868 -0.009 0.000 1.090 144 T HN 0.793 nan 8.240 nan 0.000 0.503 145 D N 1.816 122.211 120.400 -0.008 0.000 2.398 145 D HA 0.088 4.712 4.640 -0.026 0.000 0.247 145 D C -0.145 176.152 176.300 -0.004 0.000 1.227 145 D CA -0.482 53.514 54.000 -0.006 0.000 0.980 145 D CB 0.606 41.403 40.800 -0.006 0.000 1.106 145 D HN 0.049 nan 8.370 nan 0.000 0.493 146 E N 0.776 120.975 120.200 -0.002 0.000 2.653 146 E HA 0.023 4.357 4.350 -0.026 0.000 0.264 146 E C -1.740 174.860 176.600 0.001 0.000 0.949 146 E CA -0.709 55.692 56.400 0.001 0.000 0.953 146 E CB -0.484 29.217 29.700 0.002 0.000 0.925 146 E HN 0.379 nan 8.360 nan 0.000 0.475 147 P HA 0.017 nan 4.420 nan 0.000 0.271 147 P C -0.470 176.834 177.300 0.006 0.000 1.216 147 P CA 0.028 63.132 63.100 0.006 0.000 0.776 147 P CB 0.912 32.620 31.700 0.014 0.000 0.881 148 S N -0.065 115.637 115.700 0.003 0.000 2.661 148 S HA 0.163 4.618 4.470 -0.026 0.000 0.268 148 S C 0.980 175.578 174.600 -0.004 0.000 1.162 148 S CA -0.720 57.480 58.200 0.001 0.000 0.817 148 S CB 1.095 64.293 63.200 -0.003 0.000 1.141 148 S HN 0.417 nan 8.310 nan 0.000 0.477 149 E N 0.877 121.072 120.200 -0.008 0.000 2.130 149 E HA -0.206 4.128 4.350 -0.026 0.000 0.196 149 E C 1.487 178.068 176.600 -0.031 0.000 0.998 149 E CA 1.691 58.080 56.400 -0.018 0.000 0.806 149 E CB -0.294 29.396 29.700 -0.016 0.000 0.738 149 E HN 0.611 nan 8.360 nan 0.000 0.459 150 K N 0.445 120.827 120.400 -0.030 0.000 2.160 150 K HA -0.184 4.120 4.320 -0.026 0.000 0.206 150 K C 1.658 178.223 176.600 -0.059 0.000 1.047 150 K CA 1.455 57.717 56.287 -0.042 0.000 0.930 150 K CB -0.084 32.397 32.500 -0.032 0.000 0.720 150 K HN 0.194 nan 8.250 nan 0.000 0.450 151 D N 0.642 121.015 120.400 -0.045 0.000 2.263 151 D HA -0.103 4.521 4.640 -0.026 0.000 0.208 151 D C 1.496 177.743 176.300 -0.088 0.000 0.971 151 D CA 0.995 54.965 54.000 -0.051 0.000 0.867 151 D CB 0.105 40.896 40.800 -0.014 0.000 0.929 151 D HN 0.289 nan 8.370 nan 0.000 0.492 152 A N 0.035 122.806 122.820 -0.082 0.000 2.275 152 A HA 0.142 4.446 4.320 -0.026 0.000 0.212 152 A C 1.407 178.873 177.584 -0.196 0.000 1.201 152 A CA -0.160 51.813 52.037 -0.107 0.000 0.843 152 A CB -0.049 18.936 19.000 -0.026 0.000 0.873 152 A HN 0.125 nan 8.150 nan 0.000 0.492 153 L N 1.191 122.311 121.223 -0.172 0.000 2.934 153 L HA 0.185 4.509 4.340 -0.026 0.000 0.233 153 L C -0.126 176.619 176.870 -0.209 0.000 1.358 153 L CA -0.049 54.693 54.840 -0.163 0.000 1.233 153 L CB -0.322 41.677 42.059 -0.100 0.000 1.594 153 L HN 0.420 nan 8.230 nan 0.000 0.439 154 Q N 1.504 121.081 119.800 -0.372 0.000 2.301 154 Q HA 0.467 4.791 4.340 -0.026 0.000 0.267 154 Q C -2.287 173.542 176.000 -0.286 0.000 1.035 154 Q CA -2.015 53.565 55.803 -0.372 0.000 0.856 154 Q CB 2.108 30.496 28.738 -0.582 0.000 1.337 154 Q HN 0.049 nan 8.270 nan 0.000 0.450 155 P HA -0.014 nan 4.420 nan 0.000 0.274 155 P C 0.291 177.658 177.300 0.112 0.000 1.231 155 P CA 0.024 63.121 63.100 -0.006 0.000 0.790 155 P CB 0.763 32.468 31.700 0.008 0.000 0.951 156 G N 2.485 111.379 108.800 0.157 0.000 2.499 156 G HA2 -0.252 3.692 3.960 -0.026 0.000 0.221 156 G HA3 -0.252 3.692 3.960 -0.026 0.000 0.221 156 G C 1.500 176.522 174.900 0.204 0.000 1.109 156 G CA 0.207 45.439 45.100 0.221 0.000 0.749 156 G HN 0.426 nan 8.290 nan 0.000 0.568 157 R N 0.457 121.057 120.500 0.167 0.000 2.193 157 R HA -0.029 4.295 4.340 -0.026 0.000 0.229 157 R C 1.486 177.887 176.300 0.168 0.000 1.110 157 R CA 0.780 56.977 56.100 0.161 0.000 0.988 157 R CB -0.423 29.942 30.300 0.109 0.000 0.871 157 R HN 0.305 nan 8.270 nan 0.000 0.458 158 N N 0.445 119.268 118.700 0.205 0.000 2.461 158 N HA 0.037 4.761 4.740 -0.026 0.000 0.188 158 N C 0.391 176.043 175.510 0.236 0.000 1.134 158 N CA 0.126 53.314 53.050 0.229 0.000 0.878 158 N CB 0.069 38.681 38.487 0.207 0.000 0.972 158 N HN 0.129 nan 8.380 nan 0.000 0.456 159 L N 0.345 121.581 121.223 0.021 0.000 2.525 159 L HA -0.022 4.302 4.340 -0.026 0.000 0.278 159 L C 1.376 178.019 176.870 -0.379 0.000 1.218 159 L CA -0.071 54.460 54.840 -0.515 0.000 0.878 159 L CB 0.927 42.376 42.059 -1.016 0.000 1.127 159 L HN -0.076 nan 8.230 nan 0.000 0.492 160 V N 2.504 122.235 119.914 -0.305 0.000 3.379 160 V HA 0.309 4.413 4.120 -0.026 0.000 0.249 160 V C 0.495 176.521 176.094 -0.114 0.000 1.184 160 V CA 0.936 63.182 62.300 -0.089 0.000 1.106 160 V CB 0.785 32.643 31.823 0.059 0.000 0.826 160 V HN 0.843 nan 8.190 nan 0.000 0.465 161 A N -0.606 122.052 122.820 -0.271 0.000 2.566 161 A HA 0.910 5.214 4.320 -0.026 0.000 0.297 161 A C -0.955 176.482 177.584 -0.245 0.000 1.059 161 A CA 0.211 52.170 52.037 -0.130 0.000 0.691 161 A CB 1.629 20.608 19.000 -0.034 0.000 1.282 161 A HN 0.679 nan 8.150 nan 0.000 0.401 162 A N 0.130 122.863 122.820 -0.145 0.000 2.609 162 A HA 1.056 5.360 4.320 -0.026 0.000 0.291 162 A C -0.023 177.260 177.584 -0.501 0.000 1.096 162 A CA 0.084 51.906 52.037 -0.359 0.000 0.684 162 A CB 1.147 20.007 19.000 -0.232 0.000 1.282 162 A HN 2.787 nan 8.150 nan 0.000 0.412 163 G N -1.215 106.951 108.800 -1.057 0.000 2.336 163 G HA2 0.682 4.626 3.960 -0.026 0.000 0.286 163 G HA3 0.682 4.626 3.960 -0.026 0.000 0.286 163 G C -1.549 172.862 174.900 -0.815 0.000 1.269 163 G CA 0.460 45.046 45.100 -0.857 0.000 0.873 163 G HN 2.336 nan 8.290 nan 0.000 0.494 164 Y N -2.592 117.536 120.300 -0.287 0.000 2.662 164 Y HA 0.823 5.356 4.550 -0.028 0.000 0.334 164 Y C -0.371 175.519 175.900 -0.017 0.000 1.185 164 Y CA -1.340 56.711 58.100 -0.081 0.000 1.074 164 Y CB 0.965 39.345 38.460 -0.133 0.000 1.330 164 Y HN 1.515 nan 8.280 nan 0.000 0.458 165 A N 2.398 125.297 122.820 0.132 0.000 2.292 165 A HA 0.720 5.024 4.320 -0.026 0.000 0.319 165 A C -1.744 175.639 177.584 -0.335 0.000 1.206 165 A CA -0.668 51.285 52.037 -0.141 0.000 0.835 165 A CB 1.101 19.971 19.000 -0.217 0.000 1.164 165 A HN 0.899 nan 8.150 nan 0.000 0.505 166 L N 3.165 124.197 121.223 -0.318 0.000 2.294 166 L HA 0.569 4.893 4.340 -0.026 0.000 0.283 166 L C -1.585 175.082 176.870 -0.338 0.000 1.015 166 L CA -0.286 54.364 54.840 -0.317 0.000 0.831 166 L CB 0.578 42.512 42.059 -0.210 0.000 1.217 166 L HN 0.574 nan 8.230 nan 0.000 0.420 167 Y N 5.204 125.530 120.300 0.043 0.000 2.821 167 Y HA 0.627 5.160 4.550 -0.029 0.000 0.331 167 Y C 0.964 176.876 175.900 0.020 0.000 1.251 167 Y CA -0.277 57.847 58.100 0.040 0.000 1.494 167 Y CB 0.215 38.705 38.460 0.050 0.000 1.493 167 Y HN 0.684 nan 8.280 nan 0.000 0.496 168 G N 0.234 109.087 108.800 0.089 0.000 3.099 168 G HA2 0.184 4.128 3.960 -0.026 0.000 0.151 168 G HA3 0.184 4.128 3.960 -0.026 0.000 0.151 168 G C 0.958 175.894 174.900 0.059 0.000 1.265 168 G CA -0.102 45.032 45.100 0.056 0.000 0.981 168 G HN 0.366 nan 8.290 nan 0.000 0.601 169 S N -0.811 114.913 115.700 0.040 0.000 2.440 169 S HA 0.325 4.779 4.470 -0.026 0.000 0.238 169 S C 0.911 175.534 174.600 0.037 0.000 1.010 169 S CA 1.158 59.381 58.200 0.039 0.000 0.972 169 S CB -0.293 62.927 63.200 0.034 0.000 0.774 169 S HN 1.416 nan 8.310 nan 0.000 0.501 170 A N 0.180 123.022 122.820 0.036 0.000 2.556 170 A HA 0.675 4.980 4.320 -0.026 0.000 0.294 170 A C -0.524 177.085 177.584 0.042 0.000 1.091 170 A CA -0.733 51.324 52.037 0.032 0.000 0.704 170 A CB 1.216 20.229 19.000 0.021 0.000 1.300 170 A HN 0.130 nan 8.150 nan 0.000 0.406 171 T N 1.764 116.352 114.554 0.056 0.000 2.744 171 T HA 0.541 4.875 4.350 -0.026 0.000 0.291 171 T C -0.320 174.433 174.700 0.088 0.000 0.957 171 T CA 0.241 62.399 62.100 0.096 0.000 1.002 171 T CB 0.386 69.360 68.868 0.175 0.000 0.919 171 T HN 0.614 nan 8.240 nan 0.000 0.468 172 M N 4.255 123.881 119.600 0.044 0.000 2.530 172 M HA 0.586 5.050 4.480 -0.026 0.000 0.307 172 M C -1.799 174.529 176.300 0.047 0.000 1.161 172 M CA -1.082 54.252 55.300 0.056 0.000 0.903 172 M CB 1.693 34.235 32.600 -0.098 0.000 1.711 172 M HN 0.366 nan 8.290 nan 0.000 0.451 173 L N 5.859 127.145 121.223 0.105 0.000 2.318 173 L HA 0.578 4.902 4.340 -0.026 0.000 0.277 173 L C -1.671 175.157 176.870 -0.070 0.000 1.008 173 L CA -0.544 54.252 54.840 -0.073 0.000 0.846 173 L CB 1.177 43.019 42.059 -0.363 0.000 1.220 173 L HN 0.577 nan 8.230 nan 0.000 0.423 174 V N 6.227 125.940 119.914 -0.335 0.000 2.407 174 V HA 0.401 4.505 4.120 -0.026 0.000 0.278 174 V C -0.113 175.793 176.094 -0.313 0.000 1.037 174 V CA -0.570 61.483 62.300 -0.411 0.000 0.900 174 V CB 1.777 33.065 31.823 -0.892 0.000 0.983 174 V HN 0.603 nan 8.190 nan 0.000 0.459 175 L N 5.168 126.347 121.223 -0.073 0.000 2.385 175 L HA 0.918 5.242 4.340 -0.026 0.000 0.273 175 L C -0.148 176.746 176.870 0.039 0.000 0.990 175 L CA -0.280 54.569 54.840 0.017 0.000 0.821 175 L CB 1.670 43.801 42.059 0.119 0.000 1.279 175 L HN 0.719 nan 8.230 nan 0.000 0.412 176 A N 6.197 129.050 122.820 0.055 0.000 2.355 176 A HA 0.930 5.234 4.320 -0.026 0.000 0.317 176 A C -0.758 176.981 177.584 0.258 0.000 1.094 176 A CA -0.586 51.512 52.037 0.102 0.000 0.764 176 A CB 1.181 20.201 19.000 0.034 0.000 1.230 176 A HN 0.781 nan 8.150 nan 0.000 0.448 177 M N 1.317 121.044 119.600 0.211 0.000 2.812 177 M HA 0.290 4.754 4.480 -0.026 0.000 0.285 177 M C 1.211 177.636 176.300 0.208 0.000 1.216 177 M CA -0.699 54.755 55.300 0.257 0.000 0.749 177 M CB 1.414 34.121 32.600 0.178 0.000 1.756 177 M HN 0.465 nan 8.290 nan 0.000 0.439 178 V N 1.215 121.250 119.914 0.201 0.000 2.317 178 V HA -0.306 3.799 4.120 -0.026 0.000 0.251 178 V C 1.209 177.343 176.094 0.067 0.000 1.065 178 V CA 2.707 65.093 62.300 0.144 0.000 1.049 178 V CB -0.567 31.328 31.823 0.121 0.000 0.651 178 V HN 0.817 nan 8.190 nan 0.000 0.450 179 N N -0.707 118.034 118.700 0.068 0.000 2.336 179 N HA 0.394 5.118 4.740 -0.026 0.000 0.189 179 N C 0.333 175.865 175.510 0.035 0.000 1.113 179 N CA 0.445 53.522 53.050 0.045 0.000 0.858 179 N CB 0.667 39.185 38.487 0.052 0.000 0.970 179 N HN 0.659 nan 8.380 nan 0.000 0.471 180 G N -0.354 108.464 108.800 0.030 0.000 2.359 180 G HA2 0.144 4.088 3.960 -0.026 0.000 0.293 180 G HA3 0.144 4.088 3.960 -0.026 0.000 0.293 180 G C -1.894 173.017 174.900 0.018 0.000 1.300 180 G CA -0.864 44.242 45.100 0.010 0.000 0.888 180 G HN -0.095 nan 8.290 nan 0.000 0.541 181 V N 1.338 121.246 119.914 -0.009 0.000 2.513 181 V HA 0.709 4.813 4.120 -0.026 0.000 0.299 181 V C -0.519 175.537 176.094 -0.063 0.000 1.035 181 V CA -1.043 61.240 62.300 -0.028 0.000 0.889 181 V CB 1.749 33.539 31.823 -0.055 0.000 0.988 181 V HN 0.690 nan 8.190 nan 0.000 0.440 182 N N 1.564 120.200 118.700 -0.107 0.000 2.235 182 N HA 0.509 5.233 4.740 -0.026 0.000 0.293 182 N C -1.460 173.821 175.510 -0.383 0.000 1.083 182 N CA -0.334 52.518 53.050 -0.330 0.000 0.801 182 N CB 2.241 40.376 38.487 -0.586 0.000 1.559 182 N HN 0.592 nan 8.380 nan 0.000 0.472 183 C N 1.748 120.742 119.300 -0.509 0.000 2.329 183 C HA 0.644 5.089 4.460 -0.026 0.000 0.329 183 C C -0.529 174.115 174.990 -0.576 0.000 1.275 183 C CA -0.662 58.155 59.018 -0.335 0.000 1.726 183 C CB -1.040 26.620 27.740 -0.132 0.000 2.291 183 C HN 0.544 nan 8.230 nan 0.000 0.514 184 F N 2.588 122.491 119.950 -0.078 0.000 2.507 184 F HA 0.590 5.099 4.527 -0.030 0.000 0.325 184 F C 0.156 176.027 175.800 0.118 0.000 1.116 184 F CA -0.704 57.300 58.000 0.006 0.000 0.930 184 F CB 1.278 40.292 39.000 0.023 0.000 1.146 184 F HN 0.441 nan 8.300 nan 0.000 0.447 185 M N 4.307 124.043 119.600 0.227 0.000 2.300 185 M HA 0.514 4.978 4.480 -0.026 0.000 0.348 185 M C -1.266 175.061 176.300 0.044 0.000 1.151 185 M CA -1.210 54.173 55.300 0.137 0.000 1.046 185 M CB 1.298 33.926 32.600 0.047 0.000 1.647 185 M HN 0.633 nan 8.290 nan 0.000 0.451 186 L N 5.072 126.225 121.223 -0.116 0.000 2.418 186 L HA 0.211 4.535 4.340 -0.026 0.000 0.274 186 L C -0.547 176.174 176.870 -0.247 0.000 1.135 186 L CA 0.600 55.150 54.840 -0.483 0.000 0.870 186 L CB 0.334 42.032 42.059 -0.601 0.000 1.154 186 L HN 0.612 nan 8.230 nan 0.000 0.462 187 D N 7.198 127.461 120.400 -0.230 0.000 2.411 187 D HA 0.213 4.838 4.640 -0.026 0.000 0.225 187 D C -1.883 174.337 176.300 -0.134 0.000 1.156 187 D CA -1.811 52.114 54.000 -0.126 0.000 0.874 187 D CB 1.760 42.511 40.800 -0.080 0.000 1.034 187 D HN 0.408 nan 8.370 nan 0.000 0.502 188 P HA -0.139 nan 4.420 nan 0.000 0.216 188 P C 1.030 178.291 177.300 -0.066 0.000 1.150 188 P CA 1.231 64.281 63.100 -0.084 0.000 0.843 188 P CB 0.295 31.961 31.700 -0.056 0.000 0.787 189 A N -0.088 122.700 122.820 -0.053 0.000 1.898 189 A HA -0.137 4.168 4.320 -0.026 0.000 0.216 189 A C 1.970 179.530 177.584 -0.041 0.000 1.181 189 A CA 1.824 53.838 52.037 -0.040 0.000 0.620 189 A CB -1.351 17.631 19.000 -0.029 0.000 0.819 189 A HN 0.368 nan 8.150 nan 0.000 0.442 190 I N -4.936 115.605 120.570 -0.048 0.000 4.082 190 I HA 0.495 4.649 4.170 -0.026 0.000 0.337 190 I C 0.982 177.065 176.117 -0.056 0.000 1.352 190 I CA 0.284 61.559 61.300 -0.041 0.000 1.097 190 I CB -0.127 37.856 38.000 -0.028 0.000 1.048 190 I HN 0.326 nan 8.210 nan 0.000 0.393 191 G N 2.214 110.961 108.800 -0.089 0.000 2.359 191 G HA2 -0.202 3.742 3.960 -0.026 0.000 0.298 191 G HA3 -0.202 3.742 3.960 -0.026 0.000 0.298 191 G C -0.391 174.434 174.900 -0.125 0.000 1.030 191 G CA 0.206 45.234 45.100 -0.119 0.000 1.149 191 G HN 0.600 nan 8.290 nan 0.000 0.512 192 E N -1.041 119.054 120.200 -0.175 0.000 2.356 192 E HA 0.530 4.864 4.350 -0.026 0.000 0.275 192 E C -0.757 175.718 176.600 -0.208 0.000 0.904 192 E CA -0.858 55.479 56.400 -0.104 0.000 0.757 192 E CB 1.364 31.055 29.700 -0.015 0.000 1.232 192 E HN 0.097 nan 8.360 nan 0.000 0.442 193 F N 1.708 121.661 119.950 0.005 0.000 2.405 193 F HA 0.415 4.940 4.527 -0.004 0.000 0.355 193 F C 0.575 176.448 175.800 0.121 0.000 1.121 193 F CA -0.368 57.660 58.000 0.045 0.000 1.112 193 F CB 0.633 39.623 39.000 -0.017 0.000 1.126 193 F HN 0.165 nan 8.300 nan 0.000 0.481 194 I N 4.380 125.113 120.570 0.272 0.000 2.441 194 I HA 0.230 4.384 4.170 -0.026 0.000 0.295 194 I C -0.611 175.644 176.117 0.230 0.000 0.994 194 I CA -1.272 60.175 61.300 0.244 0.000 1.144 194 I CB 1.787 39.852 38.000 0.108 0.000 1.314 194 I HN 0.323 nan 8.210 nan 0.000 0.445 195 L N 7.583 128.914 121.223 0.179 0.000 2.562 195 L HA 0.036 4.360 4.340 -0.026 0.000 0.271 195 L C 0.730 177.490 176.870 -0.184 0.000 1.167 195 L CA 0.649 55.335 54.840 -0.257 0.000 0.917 195 L CB 0.777 42.698 42.059 -0.230 0.000 1.187 195 L HN 0.587 nan 8.230 nan 0.000 0.482 196 V N -0.199 119.569 119.914 -0.244 0.000 3.572 196 V HA 0.478 4.582 4.120 -0.026 0.000 0.260 196 V C -0.088 175.916 176.094 -0.149 0.000 1.324 196 V CA 0.103 62.324 62.300 -0.131 0.000 1.068 196 V CB 0.324 32.106 31.823 -0.068 0.000 0.837 196 V HN 0.704 nan 8.190 nan 0.000 0.450 197 D N 1.458 121.710 120.400 -0.246 0.000 2.686 197 D HA 0.442 5.066 4.640 -0.026 0.000 0.249 197 D C -1.002 175.137 176.300 -0.268 0.000 1.260 197 D CA -0.127 53.755 54.000 -0.197 0.000 0.910 197 D CB 2.654 43.369 40.800 -0.141 0.000 1.323 197 D HN 0.228 nan 8.370 nan 0.000 0.561 198 R N 1.505 121.904 120.500 -0.169 0.000 2.346 198 R HA 0.190 4.514 4.340 -0.026 0.000 0.311 198 R C -0.607 175.654 176.300 -0.064 0.000 0.983 198 R CA -0.330 55.693 56.100 -0.128 0.000 0.880 198 R CB 0.703 30.980 30.300 -0.038 0.000 1.100 198 R HN 0.283 nan 8.270 nan 0.000 0.453 199 D N 2.342 122.718 120.400 -0.039 0.000 2.803 199 D HA -0.149 4.475 4.640 -0.026 0.000 0.233 199 D C -0.957 175.324 176.300 -0.030 0.000 1.182 199 D CA 0.514 54.508 54.000 -0.009 0.000 0.726 199 D CB -0.372 40.439 40.800 0.019 0.000 0.987 199 D HN 0.162 nan 8.370 nan 0.000 0.412 200 V N 2.830 122.713 119.914 -0.052 0.000 2.585 200 V HA 0.150 4.255 4.120 -0.026 0.000 0.296 200 V C 0.943 177.016 176.094 -0.035 0.000 1.035 200 V CA 0.328 62.599 62.300 -0.048 0.000 1.084 200 V CB 1.317 33.102 31.823 -0.062 0.000 0.953 200 V HN 0.147 nan 8.190 nan 0.000 0.483 201 K N 4.749 125.133 120.400 -0.026 0.000 2.397 201 K HA 0.532 4.836 4.320 -0.026 0.000 0.253 201 K C -0.563 176.030 176.600 -0.012 0.000 0.932 201 K CA -0.666 55.610 56.287 -0.018 0.000 0.795 201 K CB 2.904 35.397 32.500 -0.012 0.000 1.159 201 K HN 0.636 nan 8.250 nan 0.000 0.424 202 I N 2.014 122.579 120.570 -0.007 0.000 2.581 202 I HA 0.090 4.245 4.170 -0.026 0.000 0.288 202 I C 0.137 176.262 176.117 0.014 0.000 1.047 202 I CA -0.342 60.961 61.300 0.004 0.000 1.374 202 I CB 0.701 38.707 38.000 0.011 0.000 1.423 202 I HN 0.380 nan 8.210 nan 0.000 0.549 203 K N 6.101 126.514 120.400 0.022 0.000 2.414 203 K HA 0.034 4.338 4.320 -0.026 0.000 0.272 203 K C 0.826 177.446 176.600 0.033 0.000 0.993 203 K CA -0.399 55.903 56.287 0.024 0.000 0.964 203 K CB 0.517 33.031 32.500 0.023 0.000 0.925 203 K HN 0.468 nan 8.250 nan 0.000 0.487 204 K N 1.772 122.190 120.400 0.030 0.000 2.209 204 K HA -0.104 4.200 4.320 -0.026 0.000 0.204 204 K C 0.358 176.993 176.600 0.059 0.000 1.048 204 K CA 1.294 57.604 56.287 0.039 0.000 0.940 204 K CB 0.055 32.574 32.500 0.031 0.000 0.729 204 K HN 0.440 nan 8.250 nan 0.000 0.451 205 K N -0.450 119.986 120.400 0.060 0.000 2.525 205 K HA 0.347 4.651 4.320 -0.026 0.000 0.254 205 K C -0.590 176.045 176.600 0.058 0.000 0.934 205 K CA -0.430 55.911 56.287 0.090 0.000 0.802 205 K CB 1.955 34.513 32.500 0.096 0.000 1.295 205 K HN 0.049 nan 8.250 nan 0.000 0.433 206 G N -0.028 108.818 108.800 0.077 0.000 2.971 206 G HA2 0.414 4.359 3.960 -0.026 0.000 0.235 206 G HA3 0.414 4.359 3.960 -0.026 0.000 0.235 206 G C -0.373 174.329 174.900 -0.330 0.000 1.351 206 G CA -0.503 44.577 45.100 -0.032 0.000 1.039 206 G HN 0.587 nan 8.290 nan 0.000 0.563 207 S N -1.226 114.185 115.700 -0.482 0.000 3.093 207 S HA 0.456 4.910 4.470 -0.026 0.000 0.251 207 S C -0.288 174.001 174.600 -0.518 0.000 0.905 207 S CA -0.327 57.259 58.200 -1.022 0.000 1.124 207 S CB -0.371 62.504 63.200 -0.540 0.000 1.124 207 S HN 0.391 nan 8.310 nan 0.000 0.574 208 I N 2.535 123.041 120.570 -0.108 0.000 2.569 208 I HA 0.484 4.638 4.170 -0.026 0.000 0.290 208 I C -1.345 175.026 176.117 0.424 0.000 1.088 208 I CA -1.149 60.260 61.300 0.180 0.000 1.047 208 I CB 2.166 40.239 38.000 0.122 0.000 1.237 208 I HN 0.415 nan 8.210 nan 0.000 0.421 209 Y N 3.601 124.088 120.300 0.312 0.000 2.429 209 Y HA 0.774 5.309 4.550 -0.025 0.000 0.342 209 Y C -0.526 175.508 175.900 0.223 0.000 1.004 209 Y CA -1.339 56.928 58.100 0.278 0.000 1.075 209 Y CB 1.789 40.370 38.460 0.202 0.000 1.214 209 Y HN 0.406 nan 8.280 nan 0.000 0.455 210 S N 6.111 121.933 115.700 0.202 0.000 2.707 210 S HA 0.767 5.221 4.470 -0.026 0.000 0.312 210 S C -1.322 173.354 174.600 0.126 0.000 1.116 210 S CA -0.531 57.794 58.200 0.209 0.000 1.078 210 S CB 0.030 63.507 63.200 0.461 0.000 0.997 210 S HN 0.860 nan 8.310 nan 0.000 0.477 211 I N 3.680 124.199 120.570 -0.085 0.000 2.947 211 I HA 0.403 4.558 4.170 -0.026 0.000 0.301 211 I C -1.565 174.009 176.117 -0.905 0.000 1.453 211 I CA -0.734 60.299 61.300 -0.444 0.000 0.984 211 I CB 1.876 39.750 38.000 -0.211 0.000 1.333 211 I HN 0.573 nan 8.210 nan 0.000 0.475 212 N N 4.441 122.540 118.700 -1.001 0.000 2.555 212 N HA 0.151 4.875 4.740 -0.026 0.000 0.244 212 N C 0.305 175.789 175.510 -0.043 0.000 1.114 212 N CA 0.148 52.809 53.050 -0.649 0.000 0.963 212 N CB 0.499 38.835 38.487 -0.252 0.000 1.276 212 N HN 0.552 nan 8.380 nan 0.000 0.510 213 E N 1.383 121.576 120.200 -0.012 0.000 2.515 213 E HA -0.075 4.259 4.350 -0.026 0.000 0.201 213 E C 1.295 177.860 176.600 -0.058 0.000 1.071 213 E CA 0.279 56.767 56.400 0.147 0.000 0.880 213 E CB 0.139 29.925 29.700 0.144 0.000 0.828 213 E HN 0.674 nan 8.360 nan 0.000 0.540 214 G N 0.154 108.841 108.800 -0.190 0.000 2.559 214 G HA2 -0.202 3.742 3.960 -0.026 0.000 0.216 214 G HA3 -0.202 3.742 3.960 -0.026 0.000 0.216 214 G C 0.743 175.338 174.900 -0.508 0.000 1.126 214 G CA 0.195 45.094 45.100 -0.336 0.000 0.778 214 G HN 0.259 nan 8.290 nan 0.000 0.543 215 Y N 0.405 120.439 120.300 -0.443 0.000 2.532 215 Y HA 0.465 4.999 4.550 -0.027 0.000 0.283 215 Y C 2.382 177.518 175.900 -1.274 0.000 1.181 215 Y CA -0.516 57.161 58.100 -0.705 0.000 1.256 215 Y CB 0.107 38.172 38.460 -0.659 0.000 1.112 215 Y HN 0.195 nan 8.280 nan 0.000 0.521 216 A N 0.723 123.051 122.820 -0.821 0.000 1.958 216 A HA -0.297 4.007 4.320 -0.026 0.000 0.221 216 A C 2.271 179.670 177.584 -0.308 0.000 1.178 216 A CA 2.017 53.735 52.037 -0.532 0.000 0.642 216 A CB -0.407 18.535 19.000 -0.097 0.000 0.816 216 A HN 0.451 nan 8.150 nan 0.000 0.453 217 K N -0.843 119.412 120.400 -0.240 0.000 2.362 217 K HA -0.122 4.183 4.320 -0.026 0.000 0.200 217 K C 0.912 177.450 176.600 -0.104 0.000 1.046 217 K CA 1.333 57.544 56.287 -0.126 0.000 0.952 217 K CB 0.051 32.493 32.500 -0.097 0.000 0.753 217 K HN 0.441 nan 8.250 nan 0.000 0.466 218 E N -0.352 119.744 120.200 -0.172 0.000 2.473 218 E HA 0.047 4.381 4.350 -0.026 0.000 0.204 218 E C -0.169 176.443 176.600 0.019 0.000 0.994 218 E CA -0.084 56.273 56.400 -0.073 0.000 0.945 218 E CB 0.163 29.836 29.700 -0.045 0.000 0.990 218 E HN 0.059 nan 8.360 nan 0.000 0.493 219 F N 3.319 123.270 119.950 0.003 0.000 2.602 219 F HA -0.010 4.501 4.527 -0.027 0.000 0.367 219 F C 1.168 176.935 175.800 -0.055 0.000 1.126 219 F CA -1.041 56.941 58.000 -0.029 0.000 1.321 219 F CB -0.036 38.940 39.000 -0.039 0.000 1.094 219 F HN -0.079 nan 8.300 nan 0.000 0.594 220 D N 3.400 123.883 120.400 0.138 0.000 2.358 220 D HA 0.173 4.797 4.640 -0.026 0.000 0.244 220 D C -1.918 174.299 176.300 -0.139 0.000 1.163 220 D CA -1.637 52.358 54.000 -0.008 0.000 0.945 220 D CB 0.145 40.943 40.800 -0.005 0.000 1.152 220 D HN 0.208 nan 8.370 nan 0.000 0.451 221 P HA -0.255 nan 4.420 nan 0.000 0.220 221 P C 0.973 177.908 177.300 -0.607 0.000 1.144 221 P CA 1.635 64.490 63.100 -0.409 0.000 0.800 221 P CB -0.007 31.388 31.700 -0.508 0.000 0.772 222 A N -0.224 122.186 122.820 -0.682 0.000 1.854 222 A HA -0.120 4.184 4.320 -0.026 0.000 0.214 222 A C 2.186 179.491 177.584 -0.465 0.000 1.192 222 A CA 1.288 52.902 52.037 -0.705 0.000 0.611 222 A CB -1.375 16.790 19.000 -1.392 0.000 0.832 222 A HN 0.058 nan 8.150 nan 0.000 0.442 223 I N 0.205 120.513 120.570 -0.436 0.000 2.226 223 I HA -0.184 3.970 4.170 -0.026 0.000 0.245 223 I C 2.577 178.542 176.117 -0.253 0.000 1.100 223 I CA 1.970 63.062 61.300 -0.347 0.000 1.374 223 I CB -0.834 36.837 38.000 -0.549 0.000 1.057 223 I HN 0.258 nan 8.210 nan 0.000 0.413 224 T N -0.294 114.152 114.554 -0.179 0.000 2.665 224 T HA -0.274 4.060 4.350 -0.026 0.000 0.268 224 T C 1.906 176.553 174.700 -0.087 0.000 1.035 224 T CA 1.834 63.893 62.100 -0.068 0.000 1.151 224 T CB -0.262 68.592 68.868 -0.023 0.000 0.862 224 T HN 0.456 nan 8.240 nan 0.000 0.438 225 E N -0.539 119.599 120.200 -0.102 0.000 2.072 225 E HA -0.148 4.186 4.350 -0.026 0.000 0.191 225 E C 2.038 178.598 176.600 -0.066 0.000 0.985 225 E CA 0.758 57.124 56.400 -0.058 0.000 0.801 225 E CB -0.177 29.530 29.700 0.012 0.000 0.750 225 E HN 0.602 nan 8.360 nan 0.000 0.452 226 Y N 1.269 121.453 120.300 -0.193 0.000 2.145 226 Y HA -0.200 4.334 4.550 -0.027 0.000 0.286 226 Y C 1.929 177.663 175.900 -0.277 0.000 1.145 226 Y CA 1.785 59.755 58.100 -0.217 0.000 1.148 226 Y CB -0.225 38.100 38.460 -0.226 0.000 0.981 226 Y HN 0.030 nan 8.280 nan 0.000 0.507 227 I N -0.060 120.305 120.570 -0.343 0.000 2.286 227 I HA -0.304 3.850 4.170 -0.026 0.000 0.248 227 I C 2.388 178.274 176.117 -0.386 0.000 1.115 227 I CA 1.697 62.707 61.300 -0.483 0.000 1.392 227 I CB -0.452 37.400 38.000 -0.248 0.000 1.065 227 I HN 0.247 nan 8.210 nan 0.000 0.418 228 Q N 1.288 120.971 119.800 -0.196 0.000 2.124 228 Q HA -0.212 4.112 4.340 -0.026 0.000 0.202 228 Q C 2.228 178.194 176.000 -0.057 0.000 0.977 228 Q CA 1.592 57.367 55.803 -0.047 0.000 0.850 228 Q CB -0.238 28.472 28.738 -0.046 0.000 0.901 228 Q HN 0.285 nan 8.270 nan 0.000 0.429 229 R N -0.566 119.804 120.500 -0.218 0.000 2.115 229 R HA -0.068 4.256 4.340 -0.026 0.000 0.230 229 R C 1.484 177.562 176.300 -0.369 0.000 1.111 229 R CA 1.120 57.075 56.100 -0.241 0.000 0.976 229 R CB 0.124 30.259 30.300 -0.275 0.000 0.870 229 R HN 0.041 nan 8.270 nan 0.000 0.445 230 K N 0.520 120.545 120.400 -0.625 0.000 2.288 230 K HA -0.085 4.219 4.320 -0.026 0.000 0.201 230 K C 1.661 178.030 176.600 -0.385 0.000 1.048 230 K CA 1.153 57.016 56.287 -0.706 0.000 0.956 230 K CB 0.121 31.958 32.500 -1.105 0.000 0.746 230 K HN 0.260 nan 8.250 nan 0.000 0.461 231 K N -0.656 119.556 120.400 -0.314 0.000 2.168 231 K HA 0.097 4.401 4.320 -0.026 0.000 0.201 231 K C 0.138 176.432 176.600 -0.511 0.000 1.049 231 K CA 0.515 56.606 56.287 -0.327 0.000 0.974 231 K CB 0.268 32.626 32.500 -0.236 0.000 0.792 231 K HN -0.059 nan 8.250 nan 0.000 0.463 232 F N 1.863 121.740 119.950 -0.121 0.000 2.371 232 F HA 0.312 4.824 4.527 -0.026 0.000 0.343 232 F C -2.484 173.260 175.800 -0.094 0.000 1.150 232 F CA -2.868 55.082 58.000 -0.083 0.000 1.220 232 F CB 0.646 39.604 39.000 -0.071 0.000 1.475 232 F HN -0.257 nan 8.300 nan 0.000 0.521 233 P HA -0.005 nan 4.420 nan 0.000 0.264 233 P C -1.611 175.702 177.300 0.021 0.000 1.193 233 P CA -0.818 62.273 63.100 -0.014 0.000 0.763 233 P CB 0.520 32.212 31.700 -0.013 0.000 0.810 234 P HA -0.142 nan 4.420 nan 0.000 0.221 234 P C 0.456 177.763 177.300 0.012 0.000 1.150 234 P CA 1.374 64.480 63.100 0.010 0.000 0.800 234 P CB 0.078 31.775 31.700 -0.004 0.000 0.787 235 D N -1.085 119.321 120.400 0.010 0.000 2.325 235 D HA -0.034 4.590 4.640 -0.026 0.000 0.225 235 D C 0.071 176.380 176.300 0.015 0.000 1.096 235 D CA -0.576 53.432 54.000 0.013 0.000 0.844 235 D CB -1.590 39.218 40.800 0.014 0.000 0.925 235 D HN 0.152 nan 8.370 nan 0.000 0.513 236 N N -0.236 118.474 118.700 0.018 0.000 2.725 236 N HA -0.200 4.524 4.740 -0.026 0.000 0.249 236 N C -0.543 174.975 175.510 0.014 0.000 1.103 236 N CA 0.536 53.596 53.050 0.017 0.000 0.707 236 N CB -1.161 37.336 38.487 0.016 0.000 1.043 236 N HN 0.495 nan 8.380 nan 0.000 0.553 237 S N -0.531 115.181 115.700 0.020 0.000 2.669 237 S HA 0.699 5.153 4.470 -0.026 0.000 0.270 237 S C 0.653 175.269 174.600 0.027 0.000 1.225 237 S CA -0.420 57.797 58.200 0.027 0.000 0.991 237 S CB 1.825 65.053 63.200 0.047 0.000 0.987 237 S HN 0.391 nan 8.310 nan 0.000 0.552 238 A N 1.885 124.721 122.820 0.027 0.000 2.520 238 A HA 0.471 4.775 4.320 -0.026 0.000 0.245 238 A C -2.244 175.376 177.584 0.061 0.000 1.072 238 A CA -0.958 51.092 52.037 0.020 0.000 0.761 238 A CB -1.193 17.808 19.000 0.003 0.000 1.004 238 A HN 0.697 nan 8.150 nan 0.000 0.499 239 P HA 0.162 nan 4.420 nan 0.000 0.271 239 P C -0.565 176.848 177.300 0.189 0.000 1.218 239 P CA 0.056 63.190 63.100 0.057 0.000 0.780 239 P CB 0.195 31.858 31.700 -0.063 0.000 0.901 240 Y N 0.729 121.023 120.300 -0.010 0.000 2.457 240 Y HA 0.330 4.864 4.550 -0.026 0.000 0.341 240 Y C 1.661 177.657 175.900 0.158 0.000 1.240 240 Y CA 0.243 58.397 58.100 0.091 0.000 1.437 240 Y CB -0.229 38.325 38.460 0.158 0.000 1.328 240 Y HN 0.373 nan 8.280 nan 0.000 0.588 241 G N 0.626 109.550 108.800 0.206 0.000 2.448 241 G HA2 0.546 4.490 3.960 -0.026 0.000 0.285 241 G HA3 0.546 4.490 3.960 -0.026 0.000 0.285 241 G C -1.050 173.901 174.900 0.085 0.000 1.176 241 G CA -0.339 44.834 45.100 0.121 0.000 0.852 241 G HN 0.812 nan 8.290 nan 0.000 0.530 242 A N 1.856 124.644 122.820 -0.053 0.000 2.324 242 A HA 0.914 5.218 4.320 -0.026 0.000 0.330 242 A C -0.019 177.475 177.584 -0.151 0.000 1.165 242 A CA -0.728 51.092 52.037 -0.362 0.000 0.813 242 A CB 1.177 19.923 19.000 -0.424 0.000 1.197 242 A HN 0.549 nan 8.150 nan 0.000 0.484 243 R N 0.518 120.940 120.500 -0.130 0.000 2.515 243 R HA 0.337 4.662 4.340 -0.026 0.000 0.278 243 R C -2.423 173.973 176.300 0.161 0.000 1.107 243 R CA -0.398 55.721 56.100 0.032 0.000 0.945 243 R CB 1.487 31.825 30.300 0.063 0.000 1.219 243 R HN 0.784 nan 8.270 nan 0.000 0.434 244 Y N 2.405 122.715 120.300 0.016 0.000 2.379 244 Y HA 0.157 4.692 4.550 -0.025 0.000 0.342 244 Y C 0.476 176.424 175.900 0.079 0.000 1.126 244 Y CA -0.401 57.745 58.100 0.077 0.000 1.310 244 Y CB 0.944 39.443 38.460 0.066 0.000 1.115 244 Y HN 0.345 nan 8.280 nan 0.000 0.505 245 V N 3.185 123.008 119.914 -0.151 0.000 2.427 245 V HA -0.021 4.083 4.120 -0.026 0.000 0.248 245 V C 1.769 177.742 176.094 -0.201 0.000 1.051 245 V CA 2.474 64.695 62.300 -0.131 0.000 1.048 245 V CB -0.675 31.081 31.823 -0.112 0.000 0.666 245 V HN 1.173 nan 8.190 nan 0.000 0.456 246 G N -0.841 107.683 108.800 -0.460 0.000 2.211 246 G HA2 -0.191 3.753 3.960 -0.026 0.000 0.201 246 G HA3 -0.191 3.753 3.960 -0.026 0.000 0.201 246 G C 0.292 175.105 174.900 -0.145 0.000 0.997 246 G CA 0.125 45.040 45.100 -0.308 0.000 0.652 246 G HN 0.490 nan 8.290 nan 0.000 0.500 247 S N 0.739 116.342 115.700 -0.161 0.000 2.530 247 S HA 0.555 5.009 4.470 -0.026 0.000 0.322 247 S C 1.106 175.596 174.600 -0.182 0.000 1.085 247 S CA 0.032 58.172 58.200 -0.101 0.000 1.096 247 S CB 1.513 64.669 63.200 -0.073 0.000 0.988 247 S HN 0.373 nan 8.310 nan 0.000 0.466 248 M N 3.595 123.105 119.600 -0.151 0.000 2.089 248 M HA -0.128 4.336 4.480 -0.026 0.000 0.257 248 M C 1.985 178.011 176.300 -0.457 0.000 1.071 248 M CA 2.034 57.137 55.300 -0.328 0.000 1.096 248 M CB -0.287 32.211 32.600 -0.171 0.000 1.330 248 M HN 0.586 nan 8.290 nan 0.000 0.403 249 V N 0.451 120.154 119.914 -0.352 0.000 2.392 249 V HA -0.264 3.840 4.120 -0.026 0.000 0.249 249 V C 2.290 178.133 176.094 -0.418 0.000 1.059 249 V CA 2.302 64.310 62.300 -0.486 0.000 1.051 249 V CB -0.777 30.842 31.823 -0.340 0.000 0.658 249 V HN 0.622 nan 8.190 nan 0.000 0.455 250 A N -0.760 121.896 122.820 -0.272 0.000 1.872 250 A HA -0.166 4.138 4.320 -0.026 0.000 0.214 250 A C 2.035 179.498 177.584 -0.203 0.000 1.187 250 A CA 1.643 53.570 52.037 -0.183 0.000 0.614 250 A CB -0.697 18.227 19.000 -0.128 0.000 0.826 250 A HN 0.616 nan 8.150 nan 0.000 0.442 251 D N -0.159 120.064 120.400 -0.295 0.000 2.144 251 D HA -0.094 4.530 4.640 -0.026 0.000 0.200 251 D C 2.095 178.186 176.300 -0.348 0.000 0.978 251 D CA 1.442 55.273 54.000 -0.282 0.000 0.833 251 D CB -0.215 40.406 40.800 -0.298 0.000 0.961 251 D HN 0.216 nan 8.370 nan 0.000 0.470 252 V N 0.687 120.280 119.914 -0.536 0.000 2.358 252 V HA -0.231 3.873 4.120 -0.026 0.000 0.246 252 V C 2.328 178.294 176.094 -0.213 0.000 1.047 252 V CA 1.566 63.622 62.300 -0.407 0.000 1.035 252 V CB -0.552 30.981 31.823 -0.483 0.000 0.658 252 V HN 0.196 nan 8.190 nan 0.000 0.452 253 H N 0.639 119.524 119.070 -0.308 0.000 2.319 253 H HA -0.173 4.369 4.556 -0.024 0.000 0.299 253 H C 2.467 177.704 175.328 -0.152 0.000 1.092 253 H CA 2.321 58.290 56.048 -0.132 0.000 1.302 253 H CB -0.131 29.580 29.762 -0.086 0.000 1.373 253 H HN 0.229 nan 8.280 nan 0.000 0.497 254 R N -0.547 119.818 120.500 -0.226 0.000 2.081 254 R HA -0.125 4.199 4.340 -0.026 0.000 0.235 254 R C 1.816 177.971 176.300 -0.241 0.000 1.131 254 R CA 1.906 57.787 56.100 -0.366 0.000 0.960 254 R CB -0.325 29.825 30.300 -0.250 0.000 0.856 254 R HN 0.370 nan 8.270 nan 0.000 0.436 255 T N 1.703 116.191 114.554 -0.110 0.000 2.788 255 T HA -0.148 4.186 4.350 -0.026 0.000 0.268 255 T C 1.630 176.312 174.700 -0.029 0.000 1.044 255 T CA 1.172 63.270 62.100 -0.004 0.000 1.139 255 T CB -0.178 68.720 68.868 0.050 0.000 0.867 255 T HN 0.168 nan 8.240 nan 0.000 0.454 256 L N 2.011 123.171 121.223 -0.105 0.000 2.093 256 L HA 0.009 4.333 4.340 -0.026 0.000 0.208 256 L C 2.398 179.192 176.870 -0.126 0.000 1.085 256 L CA 1.438 56.217 54.840 -0.102 0.000 0.755 256 L CB -0.449 41.545 42.059 -0.107 0.000 0.904 256 L HN 0.280 nan 8.230 nan 0.000 0.435 257 V N -4.894 114.885 119.914 -0.225 0.000 3.307 257 V HA -0.005 4.099 4.120 -0.026 0.000 0.253 257 V C 1.860 178.047 176.094 0.155 0.000 1.149 257 V CA 0.740 62.965 62.300 -0.125 0.000 1.112 257 V CB -0.880 30.778 31.823 -0.276 0.000 0.777 257 V HN 0.467 nan 8.190 nan 0.000 0.464 258 Y N 1.529 121.783 120.300 -0.076 0.000 2.462 258 Y HA 0.552 5.086 4.550 -0.026 0.000 0.253 258 Y C 1.638 177.519 175.900 -0.032 0.000 1.095 258 Y CA -0.071 58.001 58.100 -0.047 0.000 1.283 258 Y CB 0.872 39.311 38.460 -0.036 0.000 1.138 258 Y HN 0.529 nan 8.280 nan 0.000 0.522 259 G N 0.605 109.487 108.800 0.136 0.000 2.795 259 G HA2 0.167 4.111 3.960 -0.026 0.000 0.664 259 G HA3 0.167 4.111 3.960 -0.026 0.000 0.664 259 G C 0.023 174.994 174.900 0.119 0.000 1.381 259 G CA -0.519 44.638 45.100 0.094 0.000 0.853 259 G HN 0.961 nan 8.290 nan 0.000 0.545 260 G N -1.165 107.716 108.800 0.134 0.000 2.341 260 G HA2 0.441 4.385 3.960 -0.026 0.000 0.196 260 G HA3 0.441 4.385 3.960 -0.026 0.000 0.196 260 G C -0.606 174.441 174.900 0.244 0.000 1.231 260 G CA 0.145 45.366 45.100 0.203 0.000 1.155 260 G HN 2.225 nan 8.290 nan 0.000 0.529 261 I N -0.415 120.339 120.570 0.306 0.000 2.722 261 I HA 0.728 4.882 4.170 -0.026 0.000 0.295 261 I C -1.616 174.701 176.117 0.334 0.000 1.161 261 I CA -1.181 60.294 61.300 0.292 0.000 1.032 261 I CB 1.879 40.055 38.000 0.293 0.000 1.244 261 I HN 0.779 nan 8.210 nan 0.000 0.421 262 F N 8.265 128.303 119.950 0.146 0.000 2.507 262 F HA 0.729 5.241 4.527 -0.025 0.000 0.325 262 F C -1.421 174.463 175.800 0.140 0.000 1.116 262 F CA -0.610 57.483 58.000 0.155 0.000 0.930 262 F CB 1.600 40.673 39.000 0.122 0.000 1.146 262 F HN 0.257 nan 8.300 nan 0.000 0.447 263 M N 6.888 126.077 119.600 -0.687 0.000 2.327 263 M HA 0.305 4.770 4.480 -0.026 0.000 0.298 263 M C -1.916 174.012 176.300 -0.621 0.000 1.065 263 M CA -0.704 54.291 55.300 -0.508 0.000 0.916 263 M CB 2.418 34.864 32.600 -0.257 0.000 1.630 263 M HN 0.636 nan 8.290 nan 0.000 0.442 264 Y N 4.403 124.478 120.300 -0.375 0.000 2.513 264 Y HA 0.396 4.930 4.550 -0.027 0.000 0.341 264 Y C -2.616 173.226 175.900 -0.097 0.000 1.075 264 Y CA -2.125 55.863 58.100 -0.187 0.000 1.190 264 Y CB 0.776 39.200 38.460 -0.060 0.000 1.111 264 Y HN 0.349 nan 8.280 nan 0.000 0.644 265 P HA 0.334 nan 4.420 nan 0.000 0.275 265 P C -0.353 177.016 177.300 0.114 0.000 1.266 265 P CA -0.221 62.911 63.100 0.054 0.000 0.793 265 P CB 1.351 33.050 31.700 -0.002 0.000 1.074 266 A N 1.215 124.093 122.820 0.096 0.000 2.287 266 A HA 0.521 4.825 4.320 -0.026 0.000 0.273 266 A C 0.292 177.944 177.584 0.113 0.000 1.091 266 A CA -0.145 51.946 52.037 0.089 0.000 0.817 266 A CB -0.525 18.511 19.000 0.059 0.000 1.069 266 A HN 0.825 nan 8.150 nan 0.000 0.492 267 N N -1.248 117.504 118.700 0.087 0.000 2.853 267 N HA 0.283 5.007 4.740 -0.026 0.000 0.258 267 N C -0.088 175.457 175.510 0.059 0.000 1.444 267 N CA -0.791 52.316 53.050 0.095 0.000 0.837 267 N CB 0.738 39.270 38.487 0.076 0.000 1.489 267 N HN 0.413 nan 8.380 nan 0.000 0.529 268 K N -0.416 120.015 120.400 0.051 0.000 2.189 268 K HA -0.261 4.043 4.320 -0.026 0.000 0.207 268 K C 1.066 177.684 176.600 0.029 0.000 1.046 268 K CA 2.162 58.470 56.287 0.034 0.000 0.928 268 K CB -0.233 32.281 32.500 0.024 0.000 0.720 268 K HN 0.733 nan 8.250 nan 0.000 0.458 269 K N -0.648 119.770 120.400 0.029 0.000 2.354 269 K HA 0.115 4.419 4.320 -0.026 0.000 0.194 269 K C 0.041 176.657 176.600 0.027 0.000 1.045 269 K CA 0.210 56.514 56.287 0.029 0.000 1.026 269 K CB 0.801 33.323 32.500 0.036 0.000 0.866 269 K HN -0.209 nan 8.250 nan 0.000 0.530 270 S N 2.716 118.432 115.700 0.027 0.000 2.406 270 S HA 0.264 4.718 4.470 -0.026 0.000 0.224 270 S C -2.361 172.257 174.600 0.030 0.000 1.426 270 S CA -1.232 56.983 58.200 0.025 0.000 1.179 270 S CB 1.667 64.881 63.200 0.023 0.000 1.042 270 S HN 0.034 nan 8.310 nan 0.000 0.479 271 P HA -0.089 nan 4.420 nan 0.000 0.217 271 P C 0.515 177.825 177.300 0.016 0.000 1.148 271 P CA 1.119 64.233 63.100 0.022 0.000 0.828 271 P CB 0.162 31.871 31.700 0.016 0.000 0.783 272 K N -0.649 119.757 120.400 0.009 0.000 2.681 272 K HA 0.331 4.635 4.320 -0.026 0.000 0.211 272 K C 0.912 177.513 176.600 0.001 0.000 1.075 272 K CA 0.012 56.298 56.287 -0.001 0.000 1.141 272 K CB 0.038 32.531 32.500 -0.012 0.000 0.896 272 K HN 0.087 nan 8.250 nan 0.000 0.470 273 G N 2.247 111.065 108.800 0.030 0.000 2.598 273 G HA2 -0.380 3.564 3.960 -0.026 0.000 0.269 273 G HA3 -0.380 3.564 3.960 -0.026 0.000 0.269 273 G C 0.357 175.243 174.900 -0.023 0.000 1.289 273 G CA 0.597 45.735 45.100 0.064 0.000 0.926 273 G HN 0.379 nan 8.290 nan 0.000 0.567 274 K N -1.294 118.995 120.400 -0.184 0.000 2.362 274 K HA 0.303 4.607 4.320 -0.026 0.000 0.203 274 K C 1.293 177.712 176.600 -0.302 0.000 1.198 274 K CA -0.182 55.922 56.287 -0.303 0.000 0.908 274 K CB 0.029 32.216 32.500 -0.521 0.000 1.236 274 K HN 0.494 nan 8.250 nan 0.000 0.487 275 L N 3.695 124.674 121.223 -0.407 0.000 2.514 275 L HA 0.060 4.384 4.340 -0.026 0.000 0.280 275 L C 0.037 176.810 176.870 -0.163 0.000 1.223 275 L CA -0.159 54.542 54.840 -0.231 0.000 0.864 275 L CB 0.082 42.050 42.059 -0.153 0.000 1.118 275 L HN 0.128 nan 8.230 nan 0.000 0.494 276 R N 1.618 122.008 120.500 -0.183 0.000 2.389 276 R HA 0.076 4.400 4.340 -0.026 0.000 0.295 276 R C 0.758 176.841 176.300 -0.363 0.000 1.075 276 R CA -0.395 55.509 56.100 -0.327 0.000 1.005 276 R CB 0.550 30.474 30.300 -0.625 0.000 0.987 276 R HN 0.483 nan 8.270 nan 0.000 0.452 277 L N 3.821 124.875 121.223 -0.281 0.000 2.017 277 L HA -0.130 4.194 4.340 -0.026 0.000 0.208 277 L C 1.313 178.062 176.870 -0.202 0.000 1.073 277 L CA 1.805 56.533 54.840 -0.187 0.000 0.745 277 L CB -0.321 41.668 42.059 -0.117 0.000 0.894 277 L HN 0.639 nan 8.230 nan 0.000 0.432 278 L N -0.586 120.456 121.223 -0.302 0.000 1.994 278 L HA -0.215 4.109 4.340 -0.026 0.000 0.208 278 L C 2.285 179.120 176.870 -0.059 0.000 1.071 278 L CA 2.255 57.007 54.840 -0.148 0.000 0.745 278 L CB -1.304 40.705 42.059 -0.083 0.000 0.892 278 L HN 0.584 nan 8.230 nan 0.000 0.431 279 Y N -3.062 117.250 120.300 0.020 0.000 2.584 279 Y HA 0.403 4.937 4.550 -0.026 0.000 0.254 279 Y C 1.543 177.464 175.900 0.034 0.000 1.177 279 Y CA -0.518 57.602 58.100 0.033 0.000 1.216 279 Y CB -0.192 38.270 38.460 0.003 0.000 1.172 279 Y HN 0.111 nan 8.280 nan 0.000 0.529 280 E N -0.527 119.626 120.200 -0.078 0.000 3.441 280 E HA 0.065 4.399 4.350 -0.026 0.000 0.195 280 E C 1.408 177.992 176.600 -0.027 0.000 1.172 280 E CA 0.662 57.052 56.400 -0.018 0.000 1.457 280 E CB -0.266 29.411 29.700 -0.039 0.000 1.388 280 E HN 0.306 nan 8.360 nan 0.000 0.551 281 C N 1.569 120.835 119.300 -0.056 0.000 2.436 281 C HA -0.066 4.378 4.460 -0.026 0.000 0.277 281 C C 2.439 177.438 174.990 0.016 0.000 1.241 281 C CA 1.076 60.089 59.018 -0.008 0.000 1.721 281 C CB -1.268 26.458 27.740 -0.023 0.000 2.043 281 C HN 0.467 nan 8.230 nan 0.000 0.472 282 N N 0.916 119.621 118.700 0.009 0.000 2.043 282 N HA -0.122 4.602 4.740 -0.026 0.000 0.193 282 N C -1.006 174.535 175.510 0.051 0.000 1.037 282 N CA 1.438 54.516 53.050 0.047 0.000 0.851 282 N CB -0.769 37.762 38.487 0.073 0.000 1.027 282 N HN 0.404 nan 8.380 nan 0.000 0.422 283 P HA -0.149 nan 4.420 nan 0.000 0.216 283 P C 1.168 178.505 177.300 0.062 0.000 1.153 283 P CA 1.268 64.359 63.100 -0.015 0.000 0.858 283 P CB 0.101 31.761 31.700 -0.068 0.000 0.789 284 M N -1.279 118.351 119.600 0.051 0.000 2.200 284 M HA -0.016 4.448 4.480 -0.026 0.000 0.265 284 M C 2.124 178.470 176.300 0.076 0.000 1.066 284 M CA 1.583 56.918 55.300 0.057 0.000 1.127 284 M CB -2.012 30.584 32.600 -0.008 0.000 1.379 284 M HN -0.117 nan 8.290 nan 0.000 0.420 285 A N -0.794 122.076 122.820 0.083 0.000 1.933 285 A HA -0.215 4.089 4.320 -0.026 0.000 0.218 285 A C 2.178 179.821 177.584 0.098 0.000 1.175 285 A CA 1.397 53.485 52.037 0.084 0.000 0.628 285 A CB -1.071 17.979 19.000 0.083 0.000 0.814 285 A HN 0.483 nan 8.150 nan 0.000 0.444 286 Y N 0.538 120.836 120.300 -0.003 0.000 2.163 286 Y HA -0.159 4.375 4.550 -0.027 0.000 0.288 286 Y C 2.406 178.299 175.900 -0.011 0.000 1.136 286 Y CA 1.893 59.986 58.100 -0.013 0.000 1.147 286 Y CB -0.373 38.061 38.460 -0.045 0.000 0.987 286 Y HN 0.063 nan 8.280 nan 0.000 0.509 287 V N 0.102 120.049 119.914 0.054 0.000 2.287 287 V HA -0.374 3.730 4.120 -0.026 0.000 0.248 287 V C 2.412 178.471 176.094 -0.058 0.000 1.053 287 V CA 2.218 64.506 62.300 -0.020 0.000 1.027 287 V CB -0.806 31.074 31.823 0.095 0.000 0.646 287 V HN 0.456 nan 8.190 nan 0.000 0.447 288 M N 0.014 119.611 119.600 -0.005 0.000 2.082 288 M HA -0.203 4.261 4.480 -0.026 0.000 0.258 288 M C 2.034 178.307 176.300 -0.045 0.000 1.069 288 M CA 1.840 57.137 55.300 -0.005 0.000 1.102 288 M CB -0.707 31.909 32.600 0.027 0.000 1.336 288 M HN 0.357 nan 8.290 nan 0.000 0.404 289 E N -1.001 119.152 120.200 -0.078 0.000 2.152 289 E HA -0.160 4.175 4.350 -0.026 0.000 0.192 289 E C 1.659 178.169 176.600 -0.149 0.000 0.983 289 E CA 0.686 57.028 56.400 -0.096 0.000 0.818 289 E CB 0.072 29.722 29.700 -0.083 0.000 0.758 289 E HN 0.298 nan 8.360 nan 0.000 0.467 290 K N -0.139 120.108 120.400 -0.255 0.000 2.439 290 K HA 0.007 4.311 4.320 -0.026 0.000 0.197 290 K C 1.304 177.827 176.600 -0.128 0.000 1.041 290 K CA 0.482 56.622 56.287 -0.245 0.000 0.970 290 K CB 0.306 32.575 32.500 -0.387 0.000 0.773 290 K HN 0.024 nan 8.250 nan 0.000 0.479 291 A N -0.078 122.684 122.820 -0.096 0.000 2.345 291 A HA 0.373 4.677 4.320 -0.026 0.000 0.225 291 A C 1.126 178.689 177.584 -0.036 0.000 1.243 291 A CA 0.602 52.606 52.037 -0.054 0.000 0.875 291 A CB -0.035 18.941 19.000 -0.040 0.000 0.929 291 A HN 0.283 nan 8.150 nan 0.000 0.502 292 G N -1.657 107.119 108.800 -0.040 0.000 2.136 292 G HA2 -0.005 3.939 3.960 -0.026 0.000 0.242 292 G HA3 -0.005 3.939 3.960 -0.026 0.000 0.242 292 G C 0.625 175.520 174.900 -0.008 0.000 0.989 292 G CA 0.325 45.412 45.100 -0.021 0.000 0.682 292 G HN 1.335 nan 8.290 nan 0.000 0.522 293 G N -1.228 107.565 108.800 -0.010 0.000 2.705 293 G HA2 0.808 4.752 3.960 -0.026 0.000 0.299 293 G HA3 0.808 4.752 3.960 -0.026 0.000 0.299 293 G C -0.287 174.618 174.900 0.008 0.000 1.315 293 G CA -1.052 44.053 45.100 0.008 0.000 1.045 293 G HN 0.630 nan 8.290 nan 0.000 0.517 294 L N -0.766 120.470 121.223 0.022 0.000 2.333 294 L HA 0.770 5.095 4.340 -0.026 0.000 0.263 294 L C -0.222 176.666 176.870 0.030 0.000 1.014 294 L CA -1.147 53.704 54.840 0.019 0.000 0.820 294 L CB 2.489 44.557 42.059 0.016 0.000 1.352 294 L HN 0.659 nan 8.230 nan 0.000 0.421 295 A N 0.805 123.639 122.820 0.025 0.000 2.547 295 A HA 0.621 4.925 4.320 -0.026 0.000 0.279 295 A C -0.748 176.844 177.584 0.012 0.000 1.088 295 A CA -0.336 51.722 52.037 0.034 0.000 0.796 295 A CB 1.663 20.692 19.000 0.049 0.000 1.308 295 A HN 0.574 nan 8.150 nan 0.000 0.415 296 T N 0.013 114.562 114.554 -0.008 0.000 2.916 296 T HA 0.598 4.932 4.350 -0.026 0.000 0.292 296 T C 1.320 175.978 174.700 -0.069 0.000 1.064 296 T CA 0.502 62.576 62.100 -0.043 0.000 1.011 296 T CB 1.498 70.325 68.868 -0.068 0.000 1.152 296 T HN 1.157 nan 8.240 nan 0.000 0.510 297 T N -0.840 113.651 114.554 -0.106 0.000 3.067 297 T HA 0.383 4.717 4.350 -0.026 0.000 0.257 297 T C 1.549 176.081 174.700 -0.279 0.000 1.105 297 T CA 1.047 63.068 62.100 -0.133 0.000 1.104 297 T CB -0.088 68.712 68.868 -0.113 0.000 0.925 297 T HN 1.517 nan 8.240 nan 0.000 0.498 298 G N 1.116 109.707 108.800 -0.349 0.000 2.229 298 G HA2 -0.166 3.779 3.960 -0.026 0.000 0.189 298 G HA3 -0.166 3.779 3.960 -0.026 0.000 0.189 298 G C 0.731 175.285 174.900 -0.578 0.000 1.000 298 G CA 0.190 44.861 45.100 -0.715 0.000 0.663 298 G HN 0.536 nan 8.290 nan 0.000 0.493 299 K N 0.035 120.244 120.400 -0.319 0.000 2.567 299 K HA 0.284 4.588 4.320 -0.026 0.000 0.218 299 K C 0.347 176.883 176.600 -0.106 0.000 1.440 299 K CA 0.685 56.862 56.287 -0.184 0.000 0.995 299 K CB 1.247 33.654 32.500 -0.154 0.000 1.186 299 K HN 0.637 nan 8.250 nan 0.000 0.593 300 E N 0.074 120.214 120.200 -0.101 0.000 2.388 300 E HA 0.510 4.844 4.350 -0.026 0.000 0.280 300 E C -1.483 175.089 176.600 -0.047 0.000 1.019 300 E CA -1.090 55.275 56.400 -0.058 0.000 0.806 300 E CB 1.263 30.936 29.700 -0.045 0.000 1.246 300 E HN -0.013 nan 8.360 nan 0.000 0.443 301 A N 1.819 124.624 122.820 -0.025 0.000 2.520 301 A HA 0.221 4.525 4.320 -0.026 0.000 0.245 301 A C 1.132 178.715 177.584 -0.002 0.000 1.072 301 A CA -0.207 51.825 52.037 -0.009 0.000 0.761 301 A CB 0.467 19.470 19.000 0.005 0.000 1.004 301 A HN 0.523 nan 8.150 nan 0.000 0.499 302 V N 3.354 123.272 119.914 0.006 0.000 2.332 302 V HA -0.256 3.848 4.120 -0.026 0.000 0.248 302 V C 2.289 178.402 176.094 0.032 0.000 1.055 302 V CA 2.275 64.583 62.300 0.014 0.000 1.038 302 V CB -0.855 30.982 31.823 0.024 0.000 0.651 302 V HN 0.830 nan 8.190 nan 0.000 0.450 303 L N -0.225 121.029 121.223 0.053 0.000 2.456 303 L HA -0.100 4.224 4.340 -0.026 0.000 0.224 303 L C 1.629 178.536 176.870 0.062 0.000 1.148 303 L CA 0.935 55.822 54.840 0.080 0.000 0.825 303 L CB -0.484 41.643 42.059 0.113 0.000 0.937 303 L HN 0.344 nan 8.230 nan 0.000 0.450 304 D N -0.075 120.347 120.400 0.037 0.000 2.339 304 D HA 0.197 4.821 4.640 -0.026 0.000 0.217 304 D C 0.771 177.076 176.300 0.009 0.000 1.050 304 D CA 0.250 54.264 54.000 0.024 0.000 0.856 304 D CB 0.410 41.219 40.800 0.016 0.000 0.922 304 D HN 0.245 nan 8.370 nan 0.000 0.518 305 I N 1.393 121.966 120.570 0.005 0.000 2.496 305 I HA -0.005 4.149 4.170 -0.026 0.000 0.285 305 I C 0.212 176.320 176.117 -0.014 0.000 1.080 305 I CA -0.320 60.975 61.300 -0.009 0.000 1.404 305 I CB 1.380 39.372 38.000 -0.015 0.000 1.403 305 I HN -0.356 nan 8.210 nan 0.000 0.539 306 V N 8.541 128.442 119.914 -0.022 0.000 2.334 306 V HA 0.213 4.317 4.120 -0.026 0.000 0.267 306 V C -1.972 174.098 176.094 -0.040 0.000 1.040 306 V CA -1.576 60.704 62.300 -0.033 0.000 0.866 306 V CB 0.344 32.149 31.823 -0.030 0.000 1.019 306 V HN 0.614 nan 8.190 nan 0.000 0.468 307 P HA 0.188 nan 4.420 nan 0.000 0.269 307 P C 0.784 178.054 177.300 -0.049 0.000 1.215 307 P CA 0.047 63.115 63.100 -0.054 0.000 0.780 307 P CB 0.597 32.254 31.700 -0.071 0.000 0.898 308 T N -3.644 110.887 114.554 -0.038 0.000 3.016 308 T HA 0.222 4.556 4.350 -0.026 0.000 0.271 308 T C -0.218 174.468 174.700 -0.023 0.000 0.968 308 T CA -0.058 62.024 62.100 -0.029 0.000 0.891 308 T CB -0.043 68.813 68.868 -0.020 0.000 1.149 308 T HN 0.349 nan 8.240 nan 0.000 0.524 309 D N 1.403 121.787 120.400 -0.026 0.000 2.890 309 D HA 0.272 4.897 4.640 -0.026 0.000 0.233 309 D C 1.273 177.548 176.300 -0.041 0.000 1.306 309 D CA -0.944 53.048 54.000 -0.012 0.000 0.929 309 D CB 1.411 42.221 40.800 0.016 0.000 1.512 309 D HN 0.044 nan 8.370 nan 0.000 0.568 310 I N 1.795 122.317 120.570 -0.079 0.000 2.700 310 I HA -0.092 4.062 4.170 -0.026 0.000 0.261 310 I C 0.150 176.127 176.117 -0.232 0.000 1.219 310 I CA 1.511 62.710 61.300 -0.169 0.000 1.463 310 I CB -0.811 37.046 38.000 -0.239 0.000 1.092 310 I HN 0.424 nan 8.210 nan 0.000 0.452 311 H N 1.443 120.549 119.070 0.059 0.000 2.505 311 H HA 0.336 4.876 4.556 -0.027 0.000 0.286 311 H C 0.409 175.726 175.328 -0.019 0.000 1.072 311 H CA -0.340 55.753 56.048 0.074 0.000 1.141 311 H CB 0.199 30.021 29.762 0.100 0.000 1.550 311 H HN 0.545 nan 8.280 nan 0.000 0.547 312 Q N 1.574 121.383 119.800 0.014 0.000 2.386 312 Q HA 0.062 4.387 4.340 -0.026 0.000 0.282 312 Q C -0.161 175.801 176.000 -0.063 0.000 1.050 312 Q CA 0.189 55.980 55.803 -0.020 0.000 0.918 312 Q CB 0.808 29.521 28.738 -0.041 0.000 1.266 312 Q HN 0.340 nan 8.270 nan 0.000 0.423 313 R N 0.939 121.411 120.500 -0.047 0.000 2.643 313 R HA 0.793 5.117 4.340 -0.026 0.000 0.272 313 R C -1.216 175.048 176.300 -0.061 0.000 0.995 313 R CA -0.423 55.636 56.100 -0.068 0.000 1.032 313 R CB 1.772 32.042 30.300 -0.051 0.000 1.126 313 R HN 0.660 nan 8.270 nan 0.000 0.505 314 A N 2.125 124.906 122.820 -0.065 0.000 2.547 314 A HA 0.551 4.855 4.320 -0.026 0.000 0.297 314 A C -2.769 174.802 177.584 -0.022 0.000 1.056 314 A CA -1.690 50.322 52.037 -0.043 0.000 0.688 314 A CB 1.813 20.786 19.000 -0.044 0.000 1.282 314 A HN 0.389 nan 8.150 nan 0.000 0.400 315 P HA 0.571 nan 4.420 nan 0.000 0.279 315 P C -0.808 176.503 177.300 0.017 0.000 1.239 315 P CA -0.013 63.098 63.100 0.018 0.000 0.789 315 P CB 0.865 32.557 31.700 -0.013 0.000 0.933 316 I N 3.198 123.804 120.570 0.060 0.000 2.607 316 I HA 0.477 4.631 4.170 -0.026 0.000 0.290 316 I C -1.515 174.639 176.117 0.062 0.000 1.129 316 I CA -0.871 60.471 61.300 0.069 0.000 1.042 316 I CB 1.239 39.313 38.000 0.124 0.000 1.242 316 I HN 0.186 nan 8.210 nan 0.000 0.421 317 I N 8.360 128.951 120.570 0.036 0.000 2.478 317 I HA 0.443 4.597 4.170 -0.026 0.000 0.287 317 I C -1.299 174.856 176.117 0.063 0.000 1.042 317 I CA -0.620 60.689 61.300 0.016 0.000 1.067 317 I CB 1.789 39.760 38.000 -0.049 0.000 1.233 317 I HN 0.386 nan 8.210 nan 0.000 0.431 318 L N 4.278 125.580 121.223 0.131 0.000 2.491 318 L HA 1.151 5.475 4.340 -0.026 0.000 0.254 318 L C -0.096 176.861 176.870 0.146 0.000 1.048 318 L CA -0.387 54.530 54.840 0.129 0.000 0.855 318 L CB 1.482 43.631 42.059 0.149 0.000 1.466 318 L HN 0.754 nan 8.230 nan 0.000 0.409 319 G N -0.748 108.116 108.800 0.106 0.000 2.250 319 G HA2 0.137 4.081 3.960 -0.026 0.000 0.252 319 G HA3 0.137 4.081 3.960 -0.026 0.000 0.252 319 G C -1.023 173.928 174.900 0.084 0.000 1.325 319 G CA -0.448 44.716 45.100 0.107 0.000 1.091 319 G HN 0.889 nan 8.290 nan 0.000 0.476 320 S N 3.258 119.016 115.700 0.097 0.000 2.626 320 S HA 0.254 4.708 4.470 -0.026 0.000 0.303 320 S C -0.449 174.197 174.600 0.076 0.000 1.256 320 S CA 0.334 58.584 58.200 0.084 0.000 1.069 320 S CB 1.371 64.634 63.200 0.105 0.000 0.807 320 S HN 0.597 nan 8.310 nan 0.000 0.500 321 P HA -0.200 nan 4.420 nan 0.000 0.216 321 P C 0.924 178.254 177.300 0.051 0.000 1.153 321 P CA 1.385 64.511 63.100 0.043 0.000 0.858 321 P CB 0.231 31.949 31.700 0.031 0.000 0.789 322 E N -0.546 119.693 120.200 0.066 0.000 2.106 322 E HA -0.136 4.198 4.350 -0.026 0.000 0.192 322 E C 1.867 178.528 176.600 0.102 0.000 0.984 322 E CA 0.852 57.298 56.400 0.077 0.000 0.806 322 E CB -0.268 29.482 29.700 0.084 0.000 0.750 322 E HN 0.309 nan 8.360 nan 0.000 0.458 323 D N 0.160 120.641 120.400 0.135 0.000 2.123 323 D HA -0.103 4.521 4.640 -0.026 0.000 0.200 323 D C 2.109 178.449 176.300 0.067 0.000 0.976 323 D CA 0.827 54.935 54.000 0.181 0.000 0.831 323 D CB 0.021 40.984 40.800 0.271 0.000 0.974 323 D HN 0.038 nan 8.370 nan 0.000 0.469 324 V N 1.242 121.178 119.914 0.036 0.000 2.358 324 V HA -0.193 3.911 4.120 -0.026 0.000 0.246 324 V C 2.528 178.600 176.094 -0.037 0.000 1.047 324 V CA 1.692 63.974 62.300 -0.029 0.000 1.035 324 V CB -0.805 31.020 31.823 0.003 0.000 0.658 324 V HN 0.183 nan 8.190 nan 0.000 0.452 325 T N -0.573 113.983 114.554 0.004 0.000 2.821 325 T HA -0.216 4.118 4.350 -0.026 0.000 0.267 325 T C 1.880 176.588 174.700 0.013 0.000 1.046 325 T CA 1.655 63.761 62.100 0.010 0.000 1.139 325 T CB -0.199 68.683 68.868 0.024 0.000 0.871 325 T HN 0.628 nan 8.240 nan 0.000 0.454 326 E N 0.304 120.521 120.200 0.030 0.000 2.153 326 E HA -0.142 4.192 4.350 -0.026 0.000 0.194 326 E C 2.063 178.674 176.600 0.018 0.000 0.988 326 E CA 0.762 57.197 56.400 0.058 0.000 0.811 326 E CB -0.100 29.683 29.700 0.139 0.000 0.746 326 E HN 0.260 nan 8.360 nan 0.000 0.466 327 L N 0.706 121.851 121.223 -0.131 0.000 2.131 327 L HA -0.050 4.274 4.340 -0.026 0.000 0.206 327 L C 2.043 178.918 176.870 0.009 0.000 1.087 327 L CA 1.308 55.999 54.840 -0.249 0.000 0.767 327 L CB -0.421 41.295 42.059 -0.572 0.000 0.917 327 L HN 0.203 nan 8.230 nan 0.000 0.441 328 L N -0.600 120.638 121.223 0.025 0.000 2.046 328 L HA -0.218 4.106 4.340 -0.026 0.000 0.208 328 L C 2.467 179.395 176.870 0.097 0.000 1.077 328 L CA 1.423 56.312 54.840 0.081 0.000 0.747 328 L CB -0.462 41.608 42.059 0.019 0.000 0.896 328 L HN 0.344 nan 8.230 nan 0.000 0.432 329 E N 0.208 120.441 120.200 0.055 0.000 2.118 329 E HA -0.235 4.099 4.350 -0.026 0.000 0.195 329 E C 2.211 178.842 176.600 0.051 0.000 0.992 329 E CA 1.272 57.699 56.400 0.044 0.000 0.804 329 E CB -0.121 29.596 29.700 0.029 0.000 0.741 329 E HN 0.515 nan 8.360 nan 0.000 0.458 330 I N -0.041 120.564 120.570 0.059 0.000 2.252 330 I HA -0.252 3.902 4.170 -0.026 0.000 0.245 330 I C 1.982 178.169 176.117 0.116 0.000 1.102 330 I CA 1.029 62.365 61.300 0.060 0.000 1.385 330 I CB -0.238 37.788 38.000 0.044 0.000 1.064 330 I HN 0.094 nan 8.210 nan 0.000 0.414 331 Y N 1.389 121.729 120.300 0.067 0.000 2.224 331 Y HA -0.246 4.288 4.550 -0.027 0.000 0.289 331 Y C 2.724 178.661 175.900 0.061 0.000 1.146 331 Y CA 1.527 59.668 58.100 0.068 0.000 1.182 331 Y CB -0.344 38.117 38.460 0.002 0.000 0.983 331 Y HN 0.205 nan 8.280 nan 0.000 0.524 332 Q N -0.225 119.686 119.800 0.184 0.000 2.167 332 Q HA -0.199 4.125 4.340 -0.026 0.000 0.202 332 Q C 2.195 178.219 176.000 0.040 0.000 0.970 332 Q CA 1.343 57.203 55.803 0.095 0.000 0.855 332 Q CB -0.118 28.654 28.738 0.057 0.000 0.911 332 Q HN 0.376 nan 8.270 nan 0.000 0.438 333 K N 0.057 120.454 120.400 -0.006 0.000 2.148 333 K HA -0.150 4.154 4.320 -0.026 0.000 0.204 333 K C 1.325 177.798 176.600 -0.211 0.000 1.050 333 K CA 1.035 57.243 56.287 -0.131 0.000 0.942 333 K CB 0.170 32.544 32.500 -0.210 0.000 0.724 333 K HN 0.328 nan 8.250 nan 0.000 0.446 334 H N -0.255 118.815 119.070 -0.000 0.000 2.575 334 H HA 0.202 4.742 4.556 -0.026 0.000 0.267 334 H C 0.087 175.431 175.328 0.026 0.000 0.966 334 H CA 0.368 56.414 56.048 -0.005 0.000 1.165 334 H CB 0.299 30.033 29.762 -0.046 0.000 1.433 334 H HN 0.183 nan 8.280 nan 0.000 0.544 335 A N 1.872 124.774 122.820 0.137 0.000 2.573 335 A HA 0.343 4.647 4.320 -0.026 0.000 0.250 335 A C 0.632 178.258 177.584 0.070 0.000 1.049 335 A CA 0.581 52.682 52.037 0.106 0.000 0.767 335 A CB -0.271 18.776 19.000 0.078 0.000 0.965 335 A HN 0.413 nan 8.150 nan 0.000 0.514 336 A N 2.964 125.825 122.820 0.068 0.000 2.288 336 A HA 0.662 4.966 4.320 -0.026 0.000 0.328 336 A C 0.653 178.257 177.584 0.035 0.000 1.123 336 A CA -0.467 51.599 52.037 0.048 0.000 0.861 336 A CB 0.379 19.409 19.000 0.050 0.000 1.272 336 A HN 1.038 nan 8.150 nan 0.000 0.490 337 K N 0.000 120.415 120.400 0.026 0.000 2.780 337 K HA 0.000 4.304 4.320 -0.026 0.000 0.191 337 K CA 0.000 56.298 56.287 0.019 0.000 0.838 337 K CB 0.000 32.509 32.500 0.015 0.000 1.064 337 K HN 0.000 nan 8.250 nan 0.000 0.543