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 3a9c_1_F DATA FIRST_RESID 1 DATA SEQUENCE MAVVKEVLEI AEKIKNMEIR GAGKIARSAA YALQLQAEKS KATNVDEFWK DATA SEQUENCE EMKQAAKILF ETRPTAVSLP NALRYVMHRG KIAYSSGADL EQLRFVIINA DATA SEQUENCE AKEFIHNSEK ALERIGEFGA KRIEDGDVIM THCHSKAAIS VMKTAWEQGK DATA SEQUENCE DIKVIVTETR PKWQGKITAK ELASYGIPVI YVVDSAARHY MKMTDKVVMG DATA SEQUENCE ADSITVNGAV INKIGTALIA LTAKEHRVWT MIAAETYKFH PETMLGQLVE DATA SEQUENCE IEMRDPTEVI PEDELKTWPK NIEVWNPAFD VTPPEYVDVI ITERGIIPPY DATA SEQUENCE AAIDILREEF GWALKYTEPW ED VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.289 176.300 -0.018 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.022 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 2 A N 0.923 123.730 122.820 -0.021 0.000 3.253 2 A HA 0.688 5.008 4.320 -0.000 0.000 0.290 2 A C -0.408 177.165 177.584 -0.019 0.000 0.950 2 A CA -0.367 51.663 52.037 -0.012 0.000 0.986 2 A CB 0.090 19.092 19.000 0.003 0.000 1.104 2 A HN 1.490 nan 8.150 nan 0.000 0.481 3 V N 1.397 121.293 119.914 -0.030 0.000 2.432 3 V HA 0.141 4.261 4.120 -0.000 0.000 0.271 3 V C 0.907 176.985 176.094 -0.027 0.000 1.046 3 V CA -0.359 61.917 62.300 -0.040 0.000 0.945 3 V CB 1.253 33.042 31.823 -0.056 0.000 0.992 3 V HN 0.445 nan 8.190 nan 0.000 0.471 4 V N 6.282 126.183 119.914 -0.022 0.000 3.239 4 V HA -0.126 3.994 4.120 -0.000 0.000 0.297 4 V C 1.737 177.820 176.094 -0.018 0.000 1.206 4 V CA 0.773 63.064 62.300 -0.014 0.000 1.325 4 V CB 0.143 31.957 31.823 -0.015 0.000 0.981 4 V HN 1.090 nan 8.190 nan 0.000 0.513 5 K N 2.724 123.117 120.400 -0.011 0.000 2.002 5 K HA -0.159 4.160 4.320 -0.000 0.000 0.209 5 K C 1.510 178.105 176.600 -0.008 0.000 1.048 5 K CA 1.705 57.987 56.287 -0.008 0.000 0.930 5 K CB -0.326 32.173 32.500 -0.001 0.000 0.714 5 K HN 0.665 nan 8.250 nan 0.000 0.438 6 E N 1.360 121.557 120.200 -0.006 0.000 2.187 6 E HA -0.190 4.160 4.350 -0.000 0.000 0.199 6 E C 2.298 178.893 176.600 -0.008 0.000 1.004 6 E CA 1.457 57.857 56.400 0.000 0.000 0.813 6 E CB -0.734 28.959 29.700 -0.012 0.000 0.736 6 E HN 0.291 nan 8.360 nan 0.000 0.468 7 V N 1.611 121.508 119.914 -0.028 0.000 2.270 7 V HA -0.218 3.902 4.120 -0.000 0.000 0.245 7 V C 2.579 178.653 176.094 -0.034 0.000 1.043 7 V CA 1.480 63.755 62.300 -0.041 0.000 1.014 7 V CB -0.580 31.206 31.823 -0.061 0.000 0.645 7 V HN 0.167 nan 8.190 nan 0.000 0.447 8 L N -0.100 121.105 121.223 -0.031 0.000 2.201 8 L HA -0.176 4.164 4.340 -0.000 0.000 0.212 8 L C 2.532 179.392 176.870 -0.016 0.000 1.105 8 L CA 1.640 56.463 54.840 -0.028 0.000 0.775 8 L CB -0.558 41.486 42.059 -0.024 0.000 0.913 8 L HN 0.460 nan 8.230 nan 0.000 0.440 9 E N 1.178 121.374 120.200 -0.007 0.000 2.017 9 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 9 E C 2.276 178.880 176.600 0.008 0.000 0.997 9 E CA 1.526 57.929 56.400 0.004 0.000 0.804 9 E CB -0.049 29.660 29.700 0.015 0.000 0.757 9 E HN 0.450 nan 8.360 nan 0.000 0.448 10 I N 0.819 121.398 120.570 0.015 0.000 2.394 10 I HA -0.181 3.989 4.170 -0.000 0.000 0.251 10 I C 2.464 178.581 176.117 0.000 0.000 1.136 10 I CA 0.745 62.058 61.300 0.021 0.000 1.425 10 I CB -0.286 37.742 38.000 0.046 0.000 1.079 10 I HN 0.183 nan 8.210 nan 0.000 0.425 11 A N 0.316 123.127 122.820 -0.016 0.000 2.125 11 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 11 A C 2.209 179.778 177.584 -0.025 0.000 1.156 11 A CA 1.288 53.306 52.037 -0.031 0.000 0.671 11 A CB -0.293 18.679 19.000 -0.045 0.000 0.794 11 A HN 0.340 nan 8.150 nan 0.000 0.459 12 E N 0.305 120.495 120.200 -0.016 0.000 2.033 12 E HA -0.096 4.254 4.350 -0.000 0.000 0.189 12 E C 1.830 178.424 176.600 -0.010 0.000 0.979 12 E CA 1.035 57.427 56.400 -0.014 0.000 0.802 12 E CB -0.307 29.388 29.700 -0.009 0.000 0.763 12 E HN 0.651 nan 8.360 nan 0.000 0.449 13 K N 0.575 120.973 120.400 -0.003 0.000 2.211 13 K HA -0.065 4.255 4.320 -0.000 0.000 0.204 13 K C 2.191 178.789 176.600 -0.003 0.000 1.047 13 K CA 0.851 57.139 56.287 0.000 0.000 0.935 13 K CB -0.046 32.458 32.500 0.008 0.000 0.728 13 K HN 0.113 nan 8.250 nan 0.000 0.452 14 I N 0.760 121.325 120.570 -0.008 0.000 2.277 14 I HA -0.199 3.971 4.170 -0.000 0.000 0.243 14 I C 2.462 178.567 176.117 -0.020 0.000 1.094 14 I CA 0.954 62.246 61.300 -0.012 0.000 1.393 14 I CB -0.054 37.935 38.000 -0.018 0.000 1.078 14 I HN 0.082 nan 8.210 nan 0.000 0.417 15 K N 1.066 121.450 120.400 -0.026 0.000 2.288 15 K HA -0.073 4.247 4.320 -0.000 0.000 0.201 15 K C 1.370 177.956 176.600 -0.023 0.000 1.048 15 K CA 1.123 57.391 56.287 -0.031 0.000 0.956 15 K CB -0.012 32.466 32.500 -0.037 0.000 0.746 15 K HN 0.380 nan 8.250 nan 0.000 0.461 16 N N -0.358 118.332 118.700 -0.017 0.000 2.353 16 N HA 0.026 4.766 4.740 -0.000 0.000 0.185 16 N C 0.017 175.521 175.510 -0.009 0.000 1.098 16 N CA 0.201 53.244 53.050 -0.013 0.000 0.872 16 N CB 0.339 38.820 38.487 -0.010 0.000 0.970 16 N HN -0.017 nan 8.380 nan 0.000 0.467 17 M N -0.776 118.820 119.600 -0.008 0.000 2.990 17 M HA -0.205 4.275 4.480 -0.000 0.000 0.206 17 M C 0.732 177.033 176.300 0.001 0.000 0.594 17 M CA 0.608 55.906 55.300 -0.003 0.000 0.787 17 M CB -1.052 31.545 32.600 -0.004 0.000 2.812 17 M HN 0.005 nan 8.290 nan 0.000 0.300 18 E N 0.303 120.503 120.200 0.000 0.000 2.049 18 E HA 0.026 4.376 4.350 -0.000 0.000 0.198 18 E C 0.313 176.916 176.600 0.005 0.000 1.007 18 E CA 1.743 58.145 56.400 0.003 0.000 0.809 18 E CB -0.020 29.682 29.700 0.003 0.000 0.749 18 E HN 0.713 nan 8.360 nan 0.000 0.450 19 I N 1.512 122.085 120.570 0.006 0.000 2.352 19 I HA 0.215 4.384 4.170 -0.000 0.000 0.290 19 I C 0.105 176.228 176.117 0.011 0.000 1.036 19 I CA -0.088 61.218 61.300 0.009 0.000 1.336 19 I CB 0.863 38.868 38.000 0.009 0.000 1.407 19 I HN -0.077 nan 8.210 nan 0.000 0.497 20 R N 4.133 124.642 120.500 0.015 0.000 2.750 20 R HA 0.796 5.135 4.340 -0.000 0.000 0.281 20 R C -0.434 175.883 176.300 0.028 0.000 0.972 20 R CA -0.868 55.245 56.100 0.020 0.000 0.912 20 R CB 2.324 32.636 30.300 0.020 0.000 1.187 20 R HN 0.902 nan 8.270 nan 0.000 0.464 21 G N 0.122 108.942 108.800 0.034 0.000 2.617 21 G HA2 0.030 3.990 3.960 -0.000 0.000 0.686 21 G HA3 0.030 3.990 3.960 -0.000 0.000 0.686 21 G C 0.222 175.161 174.900 0.065 0.000 1.214 21 G CA -0.357 44.770 45.100 0.046 0.000 0.796 21 G HN 0.662 nan 8.290 nan 0.000 0.654 22 A N 0.349 123.226 122.820 0.094 0.000 1.877 22 A HA 0.296 4.616 4.320 -0.000 0.000 0.216 22 A C 2.763 180.484 177.584 0.229 0.000 1.186 22 A CA 2.885 55.025 52.037 0.173 0.000 0.620 22 A CB -0.972 18.147 19.000 0.199 0.000 0.822 22 A HN 2.359 nan 8.150 nan 0.000 0.443 23 G N -0.188 108.742 108.800 0.216 0.000 2.575 23 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.215 23 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.215 23 G C 1.623 176.530 174.900 0.012 0.000 1.262 23 G CA 1.047 46.230 45.100 0.138 0.000 0.807 23 G HN 0.533 nan 8.290 nan 0.000 0.567 24 K N 0.026 120.440 120.400 0.024 0.000 2.059 24 K HA -0.085 4.235 4.320 -0.000 0.000 0.212 24 K C 2.498 179.107 176.600 0.015 0.000 1.050 24 K CA 1.390 57.681 56.287 0.008 0.000 0.927 24 K CB -0.378 32.128 32.500 0.011 0.000 0.714 24 K HN 0.326 nan 8.250 nan 0.000 0.447 25 I N 0.880 121.466 120.570 0.026 0.000 2.264 25 I HA -0.298 3.871 4.170 -0.000 0.000 0.248 25 I C 2.524 178.658 176.117 0.028 0.000 1.111 25 I CA 1.074 62.389 61.300 0.025 0.000 1.382 25 I CB -0.365 37.651 38.000 0.026 0.000 1.060 25 I HN 0.210 nan 8.210 nan 0.000 0.418 26 A N 0.805 123.642 122.820 0.029 0.000 1.854 26 A HA -0.160 4.160 4.320 -0.000 0.000 0.214 26 A C 2.375 180.054 177.584 0.158 0.000 1.192 26 A CA 1.210 53.281 52.037 0.058 0.000 0.611 26 A CB -0.519 18.473 19.000 -0.013 0.000 0.832 26 A HN 0.257 nan 8.150 nan 0.000 0.442 27 R N 0.266 120.832 120.500 0.110 0.000 2.127 27 R HA -0.126 4.214 4.340 -0.000 0.000 0.238 27 R C 2.569 178.946 176.300 0.129 0.000 1.134 27 R CA 1.657 57.837 56.100 0.133 0.000 0.975 27 R CB -0.331 29.967 30.300 -0.004 0.000 0.865 27 R HN 0.716 nan 8.270 nan 0.000 0.447 28 S N 0.086 115.834 115.700 0.081 0.000 2.428 28 S HA -0.002 4.468 4.470 -0.000 0.000 0.230 28 S C 2.122 176.788 174.600 0.110 0.000 1.014 28 S CA 0.732 58.990 58.200 0.098 0.000 0.957 28 S CB 0.113 63.344 63.200 0.053 0.000 0.784 28 S HN 0.333 nan 8.310 nan 0.000 0.499 29 A N 1.944 124.800 122.820 0.059 0.000 1.897 29 A HA 0.423 4.743 4.320 -0.000 0.000 0.215 29 A C 2.546 180.131 177.584 0.001 0.000 1.181 29 A CA 1.483 53.521 52.037 0.001 0.000 0.620 29 A CB -1.462 17.510 19.000 -0.047 0.000 0.821 29 A HN 0.852 nan 8.150 nan 0.000 0.443 30 A N -1.433 121.411 122.820 0.040 0.000 1.877 30 A HA -0.125 4.194 4.320 -0.000 0.000 0.216 30 A C 2.143 179.807 177.584 0.133 0.000 1.186 30 A CA 1.696 53.767 52.037 0.057 0.000 0.620 30 A CB -0.895 18.213 19.000 0.180 0.000 0.822 30 A HN 0.622 nan 8.150 nan 0.000 0.443 31 Y N 0.704 121.032 120.300 0.047 0.000 2.165 31 Y HA -0.176 4.374 4.550 -0.000 0.000 0.286 31 Y C 2.748 178.661 175.900 0.021 0.000 1.155 31 Y CA 0.997 59.123 58.100 0.043 0.000 1.164 31 Y CB -0.702 37.781 38.460 0.039 0.000 0.978 31 Y HN 0.335 nan 8.280 nan 0.000 0.513 32 A N 0.150 122.993 122.820 0.039 0.000 1.892 32 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 32 A C 2.371 179.893 177.584 -0.102 0.000 1.188 32 A CA 2.098 54.104 52.037 -0.052 0.000 0.631 32 A CB -1.209 17.773 19.000 -0.030 0.000 0.822 32 A HN 0.527 nan 8.150 nan 0.000 0.447 33 L N -1.009 120.167 121.223 -0.078 0.000 2.083 33 L HA -0.233 4.107 4.340 -0.000 0.000 0.209 33 L C 2.923 179.757 176.870 -0.060 0.000 1.083 33 L CA 1.790 56.582 54.840 -0.079 0.000 0.752 33 L CB -0.645 41.377 42.059 -0.062 0.000 0.899 33 L HN 0.636 nan 8.230 nan 0.000 0.433 34 Q N 0.641 120.396 119.800 -0.075 0.000 2.050 34 Q HA -0.212 4.128 4.340 -0.000 0.000 0.202 34 Q C 2.383 178.297 176.000 -0.143 0.000 0.980 34 Q CA 1.553 57.307 55.803 -0.082 0.000 0.840 34 Q CB -0.026 28.654 28.738 -0.098 0.000 0.898 34 Q HN 0.516 nan 8.270 nan 0.000 0.424 35 L N 0.400 121.450 121.223 -0.288 0.000 2.046 35 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 35 L C 2.688 179.510 176.870 -0.081 0.000 1.077 35 L CA 1.355 56.057 54.840 -0.230 0.000 0.747 35 L CB -0.549 41.336 42.059 -0.290 0.000 0.896 35 L HN 0.310 nan 8.230 nan 0.000 0.432 36 Q N 0.465 120.227 119.800 -0.064 0.000 2.181 36 Q HA -0.191 4.148 4.340 -0.000 0.000 0.205 36 Q C 2.065 178.131 176.000 0.110 0.000 0.980 36 Q CA 2.070 57.869 55.803 -0.007 0.000 0.862 36 Q CB -0.142 28.561 28.738 -0.059 0.000 0.905 36 Q HN 0.466 nan 8.270 nan 0.000 0.429 37 A N -0.222 122.679 122.820 0.135 0.000 1.935 37 A HA -0.055 4.265 4.320 -0.000 0.000 0.214 37 A C 1.861 179.566 177.584 0.201 0.000 1.178 37 A CA 1.114 53.353 52.037 0.337 0.000 0.640 37 A CB -0.295 18.890 19.000 0.308 0.000 0.825 37 A HN 0.474 nan 8.150 nan 0.000 0.447 38 E N -0.327 119.926 120.200 0.089 0.000 2.152 38 E HA -0.073 4.277 4.350 -0.000 0.000 0.192 38 E C 0.646 177.263 176.600 0.029 0.000 0.983 38 E CA 0.890 57.317 56.400 0.045 0.000 0.818 38 E CB 0.027 29.734 29.700 0.012 0.000 0.758 38 E HN 0.476 nan 8.360 nan 0.000 0.467 39 K N 0.423 120.842 120.400 0.033 0.000 2.593 39 K HA 0.178 4.498 4.320 -0.000 0.000 0.208 39 K C -0.216 176.411 176.600 0.046 0.000 1.051 39 K CA -0.209 56.093 56.287 0.025 0.000 1.111 39 K CB 1.331 33.836 32.500 0.007 0.000 0.849 39 K HN -0.148 nan 8.250 nan 0.000 0.479 40 S N 1.006 116.757 115.700 0.084 0.000 2.617 40 S HA 0.246 4.716 4.470 -0.000 0.000 0.269 40 S C 0.091 174.723 174.600 0.054 0.000 1.292 40 S CA -0.365 57.911 58.200 0.127 0.000 1.010 40 S CB 0.569 63.970 63.200 0.335 0.000 0.944 40 S HN 0.246 nan 8.310 nan 0.000 0.536 41 K N 1.882 122.322 120.400 0.067 0.000 3.239 41 K HA 0.378 4.697 4.320 -0.000 0.000 0.204 41 K C -0.594 176.033 176.600 0.046 0.000 1.126 41 K CA -0.354 55.953 56.287 0.033 0.000 0.948 41 K CB 0.930 33.447 32.500 0.027 0.000 0.818 41 K HN 0.562 nan 8.250 nan 0.000 0.480 42 A N 0.504 123.363 122.820 0.065 0.000 2.293 42 A HA 0.309 4.629 4.320 -0.000 0.000 0.302 42 A C 1.198 178.801 177.584 0.032 0.000 1.119 42 A CA -0.383 51.708 52.037 0.089 0.000 0.823 42 A CB 0.515 19.642 19.000 0.211 0.000 1.097 42 A HN 0.349 nan 8.150 nan 0.000 0.491 43 T N -1.595 112.985 114.554 0.044 0.000 3.037 43 T HA 0.138 4.488 4.350 -0.000 0.000 0.251 43 T C 0.385 175.103 174.700 0.030 0.000 1.079 43 T CA 0.549 62.663 62.100 0.023 0.000 1.067 43 T CB -0.727 68.156 68.868 0.025 0.000 0.948 43 T HN 0.885 nan 8.240 nan 0.000 0.496 44 N N -1.069 117.671 118.700 0.066 0.000 2.525 44 N HA 0.460 5.200 4.740 -0.000 0.000 0.270 44 N C 0.596 176.200 175.510 0.157 0.000 1.321 44 N CA -0.796 52.305 53.050 0.085 0.000 0.797 44 N CB 2.209 40.747 38.487 0.085 0.000 1.529 44 N HN -0.181 nan 8.380 nan 0.000 0.491 45 V N 1.304 121.326 119.914 0.180 0.000 2.287 45 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 45 V C 1.281 177.600 176.094 0.375 0.000 1.053 45 V CA 2.394 64.877 62.300 0.306 0.000 1.027 45 V CB -0.891 31.102 31.823 0.283 0.000 0.646 45 V HN 0.791 nan 8.190 nan 0.000 0.447 46 D N -0.413 120.187 120.400 0.334 0.000 2.133 46 D HA -0.239 4.400 4.640 -0.000 0.000 0.195 46 D C 2.171 178.602 176.300 0.218 0.000 0.997 46 D CA 1.854 56.047 54.000 0.321 0.000 0.840 46 D CB -0.164 40.793 40.800 0.262 0.000 0.947 46 D HN 0.716 nan 8.370 nan 0.000 0.452 47 E N -0.904 119.413 120.200 0.195 0.000 2.152 47 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 47 E C 1.744 178.450 176.600 0.176 0.000 0.983 47 E CA 0.299 56.787 56.400 0.148 0.000 0.818 47 E CB -0.080 29.695 29.700 0.126 0.000 0.758 47 E HN 0.244 nan 8.360 nan 0.000 0.467 48 F N 1.073 121.070 119.950 0.079 0.000 2.102 48 F HA -0.191 4.336 4.527 -0.000 0.000 0.298 48 F C 2.020 177.873 175.800 0.089 0.000 1.105 48 F CA 1.642 59.688 58.000 0.077 0.000 1.239 48 F CB -0.750 38.312 39.000 0.103 0.000 0.991 48 F HN 0.224 nan 8.300 nan 0.000 0.474 49 W N 1.864 123.004 121.300 -0.267 0.000 2.325 49 W HA -0.264 4.396 4.660 -0.000 0.000 0.299 49 W C 2.017 178.317 176.519 -0.365 0.000 1.215 49 W CA 1.429 58.484 57.345 -0.482 0.000 1.244 49 W CB -0.097 28.911 29.460 -0.753 0.000 1.140 49 W HN -0.031 nan 8.180 nan 0.000 0.523 50 K N 0.647 120.903 120.400 -0.240 0.000 2.032 50 K HA -0.204 4.116 4.320 -0.000 0.000 0.209 50 K C 1.671 178.085 176.600 -0.310 0.000 1.048 50 K CA 1.912 58.036 56.287 -0.271 0.000 0.927 50 K CB -0.747 31.695 32.500 -0.098 0.000 0.712 50 K HN 0.400 nan 8.250 nan 0.000 0.441 51 E N 0.161 120.211 120.200 -0.249 0.000 2.077 51 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 51 E C 2.087 178.477 176.600 -0.351 0.000 0.989 51 E CA 0.957 57.221 56.400 -0.227 0.000 0.800 51 E CB -0.095 29.534 29.700 -0.119 0.000 0.746 51 E HN 0.167 nan 8.360 nan 0.000 0.452 52 M N 1.016 120.289 119.600 -0.545 0.000 2.067 52 M HA -0.142 4.338 4.480 -0.000 0.000 0.260 52 M C 2.000 177.947 176.300 -0.588 0.000 1.069 52 M CA 1.571 56.526 55.300 -0.574 0.000 1.117 52 M CB -0.836 31.361 32.600 -0.673 0.000 1.334 52 M HN -0.023 nan 8.290 nan 0.000 0.407 53 K N -0.219 119.698 120.400 -0.805 0.000 2.209 53 K HA -0.162 4.158 4.320 -0.000 0.000 0.204 53 K C 2.086 178.489 176.600 -0.328 0.000 1.048 53 K CA 1.029 56.944 56.287 -0.621 0.000 0.940 53 K CB -0.084 31.972 32.500 -0.741 0.000 0.729 53 K HN 0.520 nan 8.250 nan 0.000 0.451 54 Q N -0.129 119.490 119.800 -0.300 0.000 2.096 54 Q HA -0.028 4.311 4.340 -0.000 0.000 0.197 54 Q C 2.169 178.054 176.000 -0.193 0.000 0.964 54 Q CA 1.104 56.792 55.803 -0.192 0.000 0.838 54 Q CB -0.020 28.626 28.738 -0.154 0.000 0.906 54 Q HN 0.302 nan 8.270 nan 0.000 0.444 55 A N 0.983 123.671 122.820 -0.220 0.000 1.969 55 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 55 A C 2.213 179.645 177.584 -0.252 0.000 1.169 55 A CA 1.434 53.352 52.037 -0.198 0.000 0.635 55 A CB -0.541 18.350 19.000 -0.181 0.000 0.810 55 A HN 0.376 nan 8.150 nan 0.000 0.445 56 A N -0.004 122.613 122.820 -0.339 0.000 1.873 56 A HA -0.128 4.192 4.320 -0.000 0.000 0.215 56 A C 2.134 179.300 177.584 -0.697 0.000 1.186 56 A CA 1.835 53.556 52.037 -0.526 0.000 0.616 56 A CB -0.429 18.256 19.000 -0.525 0.000 0.823 56 A HN 0.517 nan 8.150 nan 0.000 0.442 57 K N -0.271 119.826 120.400 -0.506 0.000 2.097 57 K HA -0.047 4.273 4.320 -0.000 0.000 0.205 57 K C 1.777 178.298 176.600 -0.132 0.000 1.050 57 K CA 1.336 57.459 56.287 -0.274 0.000 0.938 57 K CB -0.283 32.213 32.500 -0.007 0.000 0.718 57 K HN 0.505 nan 8.250 nan 0.000 0.442 58 I N 1.082 121.562 120.570 -0.149 0.000 2.286 58 I HA -0.284 3.886 4.170 -0.000 0.000 0.248 58 I C 2.061 178.112 176.117 -0.110 0.000 1.115 58 I CA 1.025 62.262 61.300 -0.105 0.000 1.392 58 I CB -0.089 37.851 38.000 -0.099 0.000 1.065 58 I HN 0.186 nan 8.210 nan 0.000 0.418 59 L N -0.753 120.379 121.223 -0.151 0.000 2.109 59 L HA -0.179 4.161 4.340 -0.000 0.000 0.207 59 L C 2.463 179.277 176.870 -0.092 0.000 1.086 59 L CA 0.931 55.694 54.840 -0.128 0.000 0.760 59 L CB -0.517 41.445 42.059 -0.161 0.000 0.910 59 L HN 0.179 nan 8.230 nan 0.000 0.437 60 F N 1.329 121.087 119.950 -0.320 0.000 2.146 60 F HA -0.166 4.360 4.527 -0.000 0.000 0.298 60 F C 2.301 178.045 175.800 -0.093 0.000 1.096 60 F CA 1.433 59.286 58.000 -0.246 0.000 1.275 60 F CB -0.200 38.577 39.000 -0.372 0.000 1.008 60 F HN 0.068 nan 8.300 nan 0.000 0.480 61 E N -0.512 119.576 120.200 -0.185 0.000 2.472 61 E HA -0.139 4.211 4.350 -0.000 0.000 0.200 61 E C 2.030 178.512 176.600 -0.196 0.000 1.046 61 E CA 1.155 57.415 56.400 -0.235 0.000 0.871 61 E CB -0.312 29.333 29.700 -0.093 0.000 0.806 61 E HN 0.568 nan 8.360 nan 0.000 0.533 62 T N -1.054 113.403 114.554 -0.161 0.000 2.857 62 T HA -0.055 4.295 4.350 -0.000 0.000 0.266 62 T C 1.260 175.885 174.700 -0.126 0.000 1.048 62 T CA 0.456 62.487 62.100 -0.115 0.000 1.139 62 T CB 0.102 68.921 68.868 -0.081 0.000 0.874 62 T HN -0.009 nan 8.240 nan 0.000 0.455 63 R N 0.759 121.157 120.500 -0.171 0.000 2.797 63 R HA 0.259 4.598 4.340 -0.000 0.000 0.230 63 R C -2.697 173.467 176.300 -0.226 0.000 1.591 63 R CA -1.094 54.917 56.100 -0.150 0.000 1.501 63 R CB 1.187 31.438 30.300 -0.081 0.000 1.524 63 R HN 0.180 nan 8.270 nan 0.000 0.711 64 P HA -0.204 nan 4.420 nan 0.000 0.220 64 P C 1.251 178.453 177.300 -0.163 0.000 1.144 64 P CA 1.501 64.202 63.100 -0.665 0.000 0.800 64 P CB 0.264 31.587 31.700 -0.628 0.000 0.772 65 T N -4.685 109.824 114.554 -0.075 0.000 3.065 65 T HA 0.385 4.735 4.350 -0.000 0.000 0.252 65 T C 0.982 175.685 174.700 0.005 0.000 1.099 65 T CA 0.012 62.124 62.100 0.020 0.000 1.063 65 T CB -0.542 68.326 68.868 -0.001 0.000 0.948 65 T HN 0.019 nan 8.240 nan 0.000 0.506 66 A N 0.715 123.528 122.820 -0.011 0.000 2.387 66 A HA 0.535 4.855 4.320 -0.000 0.000 0.251 66 A C 1.379 178.935 177.584 -0.045 0.000 1.113 66 A CA -0.099 51.918 52.037 -0.033 0.000 0.794 66 A CB 0.226 19.221 19.000 -0.008 0.000 1.069 66 A HN 0.209 nan 8.150 nan 0.000 0.506 67 V N -0.243 119.614 119.914 -0.096 0.000 2.948 67 V HA -0.049 4.071 4.120 -0.000 0.000 0.234 67 V C 2.606 178.705 176.094 0.008 0.000 1.205 67 V CA 1.429 63.660 62.300 -0.115 0.000 1.234 67 V CB -0.507 31.148 31.823 -0.279 0.000 1.020 67 V HN 1.106 nan 8.190 nan 0.000 0.491 68 S N 1.146 116.879 115.700 0.055 0.000 2.383 68 S HA -0.179 4.291 4.470 -0.000 0.000 0.227 68 S C 1.990 176.633 174.600 0.072 0.000 1.026 68 S CA 1.817 60.110 58.200 0.155 0.000 0.981 68 S CB -0.546 62.798 63.200 0.240 0.000 0.818 68 S HN 0.385 nan 8.310 nan 0.000 0.472 69 L N 3.167 124.418 121.223 0.048 0.000 1.970 69 L HA 0.104 4.444 4.340 -0.000 0.000 0.212 69 L C -1.023 175.859 176.870 0.020 0.000 1.071 69 L CA 1.969 56.824 54.840 0.026 0.000 0.751 69 L CB -1.588 40.495 42.059 0.041 0.000 0.889 69 L HN 0.142 nan 8.230 nan 0.000 0.432 70 P HA -0.118 nan 4.420 nan 0.000 0.216 70 P C 1.045 178.355 177.300 0.015 0.000 1.150 70 P CA 1.506 64.696 63.100 0.150 0.000 0.837 70 P CB -0.205 31.667 31.700 0.287 0.000 0.786 71 N N -0.754 117.855 118.700 -0.151 0.000 2.244 71 N HA -0.075 4.665 4.740 -0.000 0.000 0.183 71 N C 1.669 177.031 175.510 -0.246 0.000 1.016 71 N CA 1.326 54.074 53.050 -0.503 0.000 0.866 71 N CB -0.676 37.229 38.487 -0.970 0.000 0.980 71 N HN 0.067 nan 8.380 nan 0.000 0.430 72 A N 1.527 124.185 122.820 -0.269 0.000 1.877 72 A HA -0.052 4.268 4.320 -0.000 0.000 0.216 72 A C 2.370 179.737 177.584 -0.363 0.000 1.186 72 A CA 0.894 52.525 52.037 -0.678 0.000 0.620 72 A CB -0.725 17.998 19.000 -0.461 0.000 0.822 72 A HN 0.184 nan 8.150 nan 0.000 0.443 73 L N -1.116 120.006 121.223 -0.168 0.000 2.046 73 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 73 L C 2.867 179.843 176.870 0.175 0.000 1.077 73 L CA 1.554 56.339 54.840 -0.091 0.000 0.747 73 L CB -0.616 41.228 42.059 -0.359 0.000 0.896 73 L HN 0.346 nan 8.230 nan 0.000 0.432 74 R N -0.890 119.793 120.500 0.304 0.000 2.083 74 R HA -0.228 4.111 4.340 -0.000 0.000 0.237 74 R C 2.334 178.861 176.300 0.379 0.000 1.137 74 R CA 1.899 58.237 56.100 0.396 0.000 0.951 74 R CB -0.714 29.801 30.300 0.359 0.000 0.851 74 R HN 0.234 nan 8.270 nan 0.000 0.434 75 Y N 1.374 121.846 120.300 0.287 0.000 2.069 75 Y HA -0.339 4.211 4.550 -0.000 0.000 0.278 75 Y C 2.214 178.218 175.900 0.172 0.000 1.175 75 Y CA 1.921 60.172 58.100 0.252 0.000 1.134 75 Y CB -0.334 38.197 38.460 0.118 0.000 0.965 75 Y HN -0.205 nan 8.280 nan 0.000 0.498 76 V N -0.201 119.853 119.914 0.234 0.000 2.244 76 V HA -0.340 3.779 4.120 -0.000 0.000 0.244 76 V C 2.370 178.561 176.094 0.163 0.000 1.042 76 V CA 2.079 64.482 62.300 0.171 0.000 1.006 76 V CB -0.701 31.192 31.823 0.118 0.000 0.641 76 V HN 0.402 nan 8.190 nan 0.000 0.446 77 M N -0.226 119.504 119.600 0.216 0.000 2.149 77 M HA -0.179 4.301 4.480 -0.000 0.000 0.261 77 M C 2.212 178.704 176.300 0.320 0.000 1.064 77 M CA 2.043 57.536 55.300 0.321 0.000 1.102 77 M CB -1.597 31.224 32.600 0.368 0.000 1.369 77 M HN 0.592 nan 8.290 nan 0.000 0.408 78 H N 0.631 119.801 119.070 0.168 0.000 2.290 78 H HA -0.072 4.484 4.556 -0.000 0.000 0.298 78 H C 2.099 177.440 175.328 0.022 0.000 1.087 78 H CA 2.198 58.300 56.048 0.089 0.000 1.291 78 H CB -0.018 29.781 29.762 0.061 0.000 1.369 78 H HN 0.276 nan 8.280 nan 0.000 0.492 79 R N -0.605 119.810 120.500 -0.141 0.000 2.148 79 R HA -0.029 4.311 4.340 -0.000 0.000 0.227 79 R C 2.569 178.783 176.300 -0.143 0.000 1.103 79 R CA 0.872 56.849 56.100 -0.206 0.000 0.983 79 R CB -0.251 29.965 30.300 -0.141 0.000 0.874 79 R HN 0.508 nan 8.270 nan 0.000 0.451 80 G N 1.013 109.796 108.800 -0.028 0.000 2.394 80 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.215 80 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.215 80 G C 1.313 176.001 174.900 -0.354 0.000 1.165 80 G CA 0.364 45.450 45.100 -0.023 0.000 0.784 80 G HN 0.223 nan 8.290 nan 0.000 0.535 81 K N 0.126 120.339 120.400 -0.312 0.000 2.057 81 K HA 0.019 4.339 4.320 -0.000 0.000 0.207 81 K C 2.446 178.850 176.600 -0.327 0.000 1.049 81 K CA 0.836 56.857 56.287 -0.443 0.000 0.931 81 K CB -0.258 32.203 32.500 -0.065 0.000 0.714 81 K HN 0.345 nan 8.250 nan 0.000 0.440 82 I N 1.137 121.517 120.570 -0.316 0.000 2.091 82 I HA -0.335 3.835 4.170 -0.000 0.000 0.239 82 I C 2.541 178.531 176.117 -0.211 0.000 1.061 82 I CA 1.458 62.594 61.300 -0.273 0.000 1.317 82 I CB -0.523 37.294 38.000 -0.305 0.000 1.031 82 I HN 0.298 nan 8.210 nan 0.000 0.401 83 A N 0.224 122.934 122.820 -0.184 0.000 1.851 83 A HA -0.314 4.006 4.320 -0.000 0.000 0.216 83 A C 2.293 179.788 177.584 -0.148 0.000 1.195 83 A CA 2.042 54.005 52.037 -0.124 0.000 0.622 83 A CB -1.282 17.680 19.000 -0.064 0.000 0.831 83 A HN 0.520 nan 8.150 nan 0.000 0.444 84 Y N 1.428 121.509 120.300 -0.365 0.000 2.014 84 Y HA -0.262 4.288 4.550 -0.000 0.000 0.270 84 Y C 2.779 178.485 175.900 -0.323 0.000 1.145 84 Y CA 2.108 59.952 58.100 -0.426 0.000 1.106 84 Y CB -0.817 37.109 38.460 -0.890 0.000 0.968 84 Y HN 0.292 nan 8.280 nan 0.000 0.484 85 S N -0.870 114.572 115.700 -0.430 0.000 2.420 85 S HA -0.226 4.244 4.470 -0.000 0.000 0.237 85 S C 2.059 176.468 174.600 -0.318 0.000 1.023 85 S CA 1.341 59.302 58.200 -0.398 0.000 0.991 85 S CB -0.617 62.446 63.200 -0.228 0.000 0.792 85 S HN 0.498 nan 8.310 nan 0.000 0.488 86 S N -0.496 115.050 115.700 -0.257 0.000 2.607 86 S HA 0.281 4.751 4.470 -0.000 0.000 0.224 86 S C 1.415 175.908 174.600 -0.178 0.000 0.969 86 S CA 0.711 58.801 58.200 -0.182 0.000 0.927 86 S CB -0.314 62.804 63.200 -0.137 0.000 0.772 86 S HN 0.786 nan 8.310 nan 0.000 0.533 87 G N 0.266 108.916 108.800 -0.249 0.000 2.176 87 G HA2 -0.166 3.793 3.960 -0.000 0.000 0.232 87 G HA3 -0.166 3.793 3.960 -0.000 0.000 0.232 87 G C 0.246 175.064 174.900 -0.138 0.000 0.986 87 G CA 0.004 44.981 45.100 -0.205 0.000 0.643 87 G HN 0.955 nan 8.290 nan 0.000 0.522 88 A N -0.039 122.715 122.820 -0.110 0.000 2.547 88 A HA 0.453 4.773 4.320 -0.000 0.000 0.233 88 A C 0.573 178.161 177.584 0.007 0.000 1.067 88 A CA 1.022 53.040 52.037 -0.031 0.000 0.763 88 A CB 0.276 19.277 19.000 0.003 0.000 1.007 88 A HN 0.376 nan 8.150 nan 0.000 0.506 89 D N 0.019 120.435 120.400 0.027 0.000 2.388 89 D HA 0.237 4.877 4.640 -0.000 0.000 0.254 89 D C 1.483 177.827 176.300 0.073 0.000 1.111 89 D CA -0.435 53.591 54.000 0.042 0.000 0.993 89 D CB 1.104 41.912 40.800 0.013 0.000 1.118 89 D HN 0.366 nan 8.370 nan 0.000 0.502 90 L N 1.645 122.905 121.223 0.061 0.000 1.991 90 L HA -0.241 4.099 4.340 -0.000 0.000 0.221 90 L C 1.867 178.700 176.870 -0.063 0.000 1.079 90 L CA 1.880 56.726 54.840 0.010 0.000 0.778 90 L CB -0.200 41.828 42.059 -0.052 0.000 0.893 90 L HN 0.404 nan 8.230 nan 0.000 0.437 91 E N -0.585 119.585 120.200 -0.051 0.000 2.274 91 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 91 E C 2.172 178.796 176.600 0.040 0.000 0.996 91 E CA 0.979 57.352 56.400 -0.046 0.000 0.840 91 E CB -0.152 29.512 29.700 -0.059 0.000 0.772 91 E HN 0.717 nan 8.360 nan 0.000 0.491 92 Q N 0.004 119.844 119.800 0.066 0.000 2.020 92 Q HA -0.076 4.263 4.340 -0.000 0.000 0.198 92 Q C 2.246 178.371 176.000 0.207 0.000 0.974 92 Q CA 0.676 56.559 55.803 0.134 0.000 0.829 92 Q CB -0.167 28.622 28.738 0.086 0.000 0.894 92 Q HN 0.135 nan 8.270 nan 0.000 0.433 93 L N 1.435 122.772 121.223 0.190 0.000 2.046 93 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 93 L C 2.411 179.492 176.870 0.352 0.000 1.077 93 L CA 1.810 56.804 54.840 0.256 0.000 0.747 93 L CB -0.546 41.716 42.059 0.339 0.000 0.896 93 L HN 0.087 nan 8.230 nan 0.000 0.432 94 R N -1.432 119.261 120.500 0.321 0.000 2.083 94 R HA -0.267 4.073 4.340 -0.000 0.000 0.237 94 R C 2.353 178.824 176.300 0.286 0.000 1.137 94 R CA 2.086 58.367 56.100 0.302 0.000 0.951 94 R CB -0.737 29.537 30.300 -0.043 0.000 0.851 94 R HN 0.392 nan 8.270 nan 0.000 0.434 95 F N 1.085 121.087 119.950 0.085 0.000 2.065 95 F HA -0.218 4.309 4.527 -0.000 0.000 0.298 95 F C 2.028 177.884 175.800 0.093 0.000 1.112 95 F CA 1.658 59.701 58.000 0.071 0.000 1.212 95 F CB -0.699 38.327 39.000 0.043 0.000 0.975 95 F HN -0.145 nan 8.300 nan 0.000 0.476 96 V N 0.824 120.757 119.914 0.031 0.000 2.287 96 V HA -0.336 3.784 4.120 -0.000 0.000 0.248 96 V C 2.563 178.645 176.094 -0.021 0.000 1.053 96 V CA 2.228 64.480 62.300 -0.081 0.000 1.027 96 V CB -0.668 31.166 31.823 0.019 0.000 0.646 96 V HN 0.384 nan 8.190 nan 0.000 0.447 97 I N -0.532 120.097 120.570 0.098 0.000 2.179 97 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 97 I C 2.279 178.455 176.117 0.099 0.000 1.088 97 I CA 1.869 63.247 61.300 0.130 0.000 1.357 97 I CB -0.279 37.846 38.000 0.209 0.000 1.051 97 I HN 0.242 nan 8.210 nan 0.000 0.409 98 I N 0.711 121.338 120.570 0.094 0.000 2.226 98 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 98 I C 1.837 177.975 176.117 0.036 0.000 1.100 98 I CA 1.547 62.893 61.300 0.077 0.000 1.374 98 I CB -0.497 37.566 38.000 0.104 0.000 1.057 98 I HN 0.262 nan 8.210 nan 0.000 0.413 99 N N 0.719 119.368 118.700 -0.085 0.000 2.459 99 N HA -0.021 4.719 4.740 -0.000 0.000 0.181 99 N C 1.663 177.181 175.510 0.013 0.000 1.046 99 N CA 1.023 54.001 53.050 -0.120 0.000 0.904 99 N CB -0.080 38.150 38.487 -0.429 0.000 0.964 99 N HN 0.325 nan 8.380 nan 0.000 0.444 100 A N 0.239 123.098 122.820 0.066 0.000 1.935 100 A HA 0.264 4.584 4.320 -0.000 0.000 0.214 100 A C 2.205 179.999 177.584 0.349 0.000 1.178 100 A CA 1.263 53.431 52.037 0.219 0.000 0.640 100 A CB -0.635 18.453 19.000 0.145 0.000 0.825 100 A HN 0.260 nan 8.150 nan 0.000 0.447 101 A N 0.282 123.243 122.820 0.234 0.000 1.855 101 A HA -0.116 4.204 4.320 -0.000 0.000 0.215 101 A C 2.090 179.833 177.584 0.265 0.000 1.191 101 A CA 1.731 53.916 52.037 0.246 0.000 0.613 101 A CB -0.478 18.623 19.000 0.167 0.000 0.829 101 A HN 0.478 nan 8.150 nan 0.000 0.442 102 K N -0.491 120.029 120.400 0.201 0.000 2.074 102 K HA -0.224 4.096 4.320 -0.000 0.000 0.209 102 K C 2.141 178.845 176.600 0.173 0.000 1.048 102 K CA 1.708 58.101 56.287 0.176 0.000 0.926 102 K CB -0.181 32.392 32.500 0.122 0.000 0.713 102 K HN 0.700 nan 8.250 nan 0.000 0.444 103 E N 0.263 120.572 120.200 0.181 0.000 2.058 103 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 103 E C 1.882 178.557 176.600 0.124 0.000 0.997 103 E CA 1.285 57.794 56.400 0.182 0.000 0.801 103 E CB -0.133 29.717 29.700 0.251 0.000 0.746 103 E HN 0.270 nan 8.360 nan 0.000 0.450 104 F N 1.184 121.084 119.950 -0.082 0.000 2.102 104 F HA -0.144 4.383 4.527 -0.000 0.000 0.298 104 F C 1.977 177.689 175.800 -0.148 0.000 1.105 104 F CA 1.531 59.332 58.000 -0.332 0.000 1.239 104 F CB -0.166 38.600 39.000 -0.390 0.000 0.991 104 F HN 0.011 nan 8.300 nan 0.000 0.474 105 I N -0.341 120.250 120.570 0.034 0.000 2.208 105 I HA -0.342 3.828 4.170 -0.000 0.000 0.245 105 I C 2.480 178.541 176.117 -0.093 0.000 1.097 105 I CA 1.876 63.153 61.300 -0.039 0.000 1.363 105 I CB -0.854 37.217 38.000 0.118 0.000 1.051 105 I HN 0.264 nan 8.210 nan 0.000 0.413 106 H N 1.459 120.476 119.070 -0.088 0.000 2.293 106 H HA -0.229 4.327 4.556 -0.000 0.000 0.300 106 H C 2.020 177.282 175.328 -0.109 0.000 1.082 106 H CA 2.434 58.441 56.048 -0.069 0.000 1.308 106 H CB -0.358 29.391 29.762 -0.022 0.000 1.375 106 H HN 0.290 nan 8.280 nan 0.000 0.495 107 N N -0.449 118.121 118.700 -0.217 0.000 2.094 107 N HA -0.225 4.515 4.740 -0.000 0.000 0.191 107 N C 2.134 177.477 175.510 -0.278 0.000 1.023 107 N CA 1.940 54.834 53.050 -0.260 0.000 0.857 107 N CB -0.579 37.787 38.487 -0.201 0.000 1.013 107 N HN 0.328 nan 8.380 nan 0.000 0.426 108 S N -0.370 115.095 115.700 -0.391 0.000 2.368 108 S HA -0.074 4.396 4.470 -0.000 0.000 0.224 108 S C 1.533 176.042 174.600 -0.151 0.000 1.029 108 S CA 1.105 59.133 58.200 -0.285 0.000 0.988 108 S CB -0.431 62.383 63.200 -0.643 0.000 0.838 108 S HN 0.483 nan 8.310 nan 0.000 0.462 109 E N 0.330 120.416 120.200 -0.189 0.000 2.268 109 E HA -0.060 4.290 4.350 -0.000 0.000 0.195 109 E C 1.702 178.225 176.600 -0.129 0.000 0.995 109 E CA 0.708 57.032 56.400 -0.128 0.000 0.836 109 E CB 0.012 29.645 29.700 -0.110 0.000 0.763 109 E HN 0.416 nan 8.360 nan 0.000 0.491 110 K N 0.010 120.292 120.400 -0.196 0.000 2.373 110 K HA 0.217 4.537 4.320 -0.000 0.000 0.202 110 K C 1.506 178.047 176.600 -0.099 0.000 1.025 110 K CA 0.225 56.410 56.287 -0.169 0.000 1.115 110 K CB 0.375 32.703 32.500 -0.287 0.000 0.858 110 K HN 0.032 nan 8.250 nan 0.000 0.525 111 A N 1.317 124.098 122.820 -0.066 0.000 1.851 111 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 111 A C 1.868 179.448 177.584 -0.008 0.000 1.195 111 A CA 1.335 53.362 52.037 -0.016 0.000 0.622 111 A CB -0.655 18.364 19.000 0.031 0.000 0.831 111 A HN 0.332 nan 8.150 nan 0.000 0.444 112 L N -0.695 120.520 121.223 -0.013 0.000 2.042 112 L HA -0.258 4.082 4.340 -0.000 0.000 0.210 112 L C 2.737 179.598 176.870 -0.014 0.000 1.076 112 L CA 2.054 56.886 54.840 -0.013 0.000 0.749 112 L CB -0.669 41.380 42.059 -0.016 0.000 0.893 112 L HN 0.699 nan 8.230 nan 0.000 0.432 113 E N 0.652 120.836 120.200 -0.027 0.000 2.077 113 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 113 E C 2.337 178.913 176.600 -0.039 0.000 0.989 113 E CA 1.168 57.546 56.400 -0.037 0.000 0.800 113 E CB 0.068 29.741 29.700 -0.046 0.000 0.746 113 E HN 0.402 nan 8.360 nan 0.000 0.452 114 R N 0.186 120.673 120.500 -0.022 0.000 2.075 114 R HA -0.035 4.304 4.340 -0.000 0.000 0.232 114 R C 2.560 178.919 176.300 0.099 0.000 1.126 114 R CA 1.439 57.535 56.100 -0.006 0.000 0.963 114 R CB -0.273 30.072 30.300 0.073 0.000 0.858 114 R HN 0.300 nan 8.270 nan 0.000 0.435 115 I N 0.150 120.795 120.570 0.125 0.000 2.286 115 I HA -0.202 3.968 4.170 -0.000 0.000 0.248 115 I C 2.472 178.661 176.117 0.120 0.000 1.115 115 I CA 1.487 62.886 61.300 0.165 0.000 1.392 115 I CB -0.625 37.419 38.000 0.074 0.000 1.065 115 I HN 0.346 nan 8.210 nan 0.000 0.418 116 G N 0.260 109.084 108.800 0.041 0.000 2.422 116 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.218 116 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.218 116 G C 1.548 176.446 174.900 -0.004 0.000 1.146 116 G CA 0.400 45.510 45.100 0.015 0.000 0.769 116 G HN 0.270 nan 8.290 nan 0.000 0.547 117 E N 0.419 120.575 120.200 -0.074 0.000 2.077 117 E HA -0.071 4.279 4.350 -0.000 0.000 0.193 117 E C 2.225 178.728 176.600 -0.160 0.000 0.989 117 E CA 0.674 56.968 56.400 -0.177 0.000 0.800 117 E CB -0.388 29.106 29.700 -0.343 0.000 0.746 117 E HN 0.486 nan 8.360 nan 0.000 0.452 118 F N 0.597 120.553 119.950 0.010 0.000 2.163 118 F HA -0.002 4.525 4.527 -0.000 0.000 0.297 118 F C 2.527 178.349 175.800 0.036 0.000 1.094 118 F CA 1.262 59.275 58.000 0.021 0.000 1.290 118 F CB -0.972 38.039 39.000 0.019 0.000 1.017 118 F HN 0.089 nan 8.300 nan 0.000 0.483 119 G N -0.570 108.367 108.800 0.227 0.000 2.408 119 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.217 119 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.217 119 G C 1.862 176.833 174.900 0.119 0.000 1.150 119 G CA 0.723 45.919 45.100 0.160 0.000 0.776 119 G HN 0.436 nan 8.290 nan 0.000 0.542 120 A N 0.572 123.439 122.820 0.080 0.000 2.070 120 A HA 0.052 4.372 4.320 -0.000 0.000 0.220 120 A C 2.234 179.847 177.584 0.048 0.000 1.159 120 A CA 1.690 53.759 52.037 0.053 0.000 0.656 120 A CB -0.266 18.747 19.000 0.022 0.000 0.800 120 A HN 0.390 nan 8.150 nan 0.000 0.453 121 K N -1.061 119.374 120.400 0.059 0.000 2.211 121 K HA -0.042 4.278 4.320 -0.000 0.000 0.203 121 K C 1.434 178.063 176.600 0.049 0.000 1.050 121 K CA 1.000 57.317 56.287 0.050 0.000 0.945 121 K CB 0.001 32.548 32.500 0.077 0.000 0.732 121 K HN 0.155 nan 8.250 nan 0.000 0.451 122 R N 0.179 120.726 120.500 0.079 0.000 2.427 122 R HA 0.196 4.536 4.340 -0.000 0.000 0.262 122 R C -0.383 175.946 176.300 0.048 0.000 0.943 122 R CA 0.134 56.268 56.100 0.056 0.000 1.081 122 R CB 0.493 30.881 30.300 0.146 0.000 1.166 122 R HN -0.015 nan 8.270 nan 0.000 0.534 123 I N 1.323 121.928 120.570 0.057 0.000 2.339 123 I HA 0.240 4.409 4.170 -0.000 0.000 0.290 123 I C 0.285 176.421 176.117 0.032 0.000 0.994 123 I CA -0.598 60.738 61.300 0.060 0.000 1.191 123 I CB 1.374 39.422 38.000 0.079 0.000 1.343 123 I HN 0.116 nan 8.210 nan 0.000 0.458 124 E N 3.084 123.297 120.200 0.023 0.000 2.254 124 E HA 0.200 4.550 4.350 -0.000 0.000 0.261 124 E C -0.872 175.743 176.600 0.025 0.000 1.051 124 E CA -0.814 55.592 56.400 0.010 0.000 0.902 124 E CB 1.288 30.983 29.700 -0.008 0.000 1.168 124 E HN 0.405 nan 8.360 nan 0.000 0.423 125 D N -0.783 119.625 120.400 0.013 0.000 2.390 125 D HA 0.228 4.868 4.640 -0.000 0.000 0.249 125 D C 0.699 177.016 176.300 0.028 0.000 1.144 125 D CA 1.451 55.462 54.000 0.017 0.000 0.880 125 D CB 0.425 41.223 40.800 -0.003 0.000 1.182 125 D HN 0.585 nan 8.370 nan 0.000 0.451 126 G N 3.105 111.934 108.800 0.048 0.000 2.175 126 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.244 126 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.244 126 G C -0.004 174.931 174.900 0.058 0.000 0.982 126 G CA -0.036 45.095 45.100 0.052 0.000 0.641 126 G HN 0.612 nan 8.290 nan 0.000 0.527 127 D N 0.453 120.891 120.400 0.063 0.000 2.425 127 D HA 0.435 5.075 4.640 -0.000 0.000 0.247 127 D C 0.518 176.862 176.300 0.073 0.000 1.147 127 D CA 0.170 54.209 54.000 0.065 0.000 0.879 127 D CB 1.637 42.477 40.800 0.067 0.000 1.179 127 D HN 0.150 nan 8.370 nan 0.000 0.456 128 V N 4.546 124.497 119.914 0.062 0.000 2.350 128 V HA 0.328 4.448 4.120 -0.000 0.000 0.276 128 V C 0.452 176.578 176.094 0.055 0.000 1.028 128 V CA -0.565 61.767 62.300 0.053 0.000 0.860 128 V CB 0.766 32.615 31.823 0.042 0.000 0.990 128 V HN 0.339 nan 8.190 nan 0.000 0.453 129 I N 5.542 126.143 120.570 0.052 0.000 2.441 129 I HA 0.524 4.694 4.170 -0.000 0.000 0.295 129 I C -0.118 176.020 176.117 0.036 0.000 0.994 129 I CA -0.362 60.970 61.300 0.054 0.000 1.144 129 I CB 1.781 39.819 38.000 0.065 0.000 1.314 129 I HN 0.530 nan 8.210 nan 0.000 0.445 130 M N 5.535 125.156 119.600 0.035 0.000 2.364 130 M HA 0.489 4.969 4.480 -0.000 0.000 0.334 130 M C -0.696 175.625 176.300 0.036 0.000 1.107 130 M CA 0.008 55.323 55.300 0.024 0.000 0.988 130 M CB 1.839 34.448 32.600 0.015 0.000 1.673 130 M HN 0.719 nan 8.290 nan 0.000 0.441 131 T N 1.558 116.139 114.554 0.045 0.000 2.864 131 T HA 0.572 4.922 4.350 -0.000 0.000 0.289 131 T C -1.882 172.896 174.700 0.131 0.000 1.082 131 T CA -0.351 61.793 62.100 0.073 0.000 1.009 131 T CB 1.404 70.311 68.868 0.064 0.000 1.234 131 T HN 0.843 nan 8.240 nan 0.000 0.526 132 H N -0.500 118.573 119.070 0.006 0.000 2.928 132 H HA 0.630 5.186 4.556 -0.000 0.000 0.371 132 H C 0.473 175.819 175.328 0.030 0.000 1.186 132 H CA 0.280 56.331 56.048 0.005 0.000 1.134 132 H CB 1.172 30.935 29.762 0.002 0.000 1.824 132 H HN 1.057 nan 8.280 nan 0.000 0.554 133 C N 1.264 120.327 119.300 -0.394 0.000 0.168 133 C HA -0.246 4.213 4.460 -0.000 0.000 0.017 133 C C 0.016 175.022 174.990 0.026 0.000 0.171 133 C CA 1.103 59.992 59.018 -0.215 0.000 0.499 133 C CB -1.418 26.219 27.740 -0.172 0.000 3.212 133 C HN 0.971 nan 8.230 nan 0.000 1.118 134 H N 0.751 119.798 119.070 -0.038 0.000 2.866 134 H HA 0.509 5.064 4.556 -0.000 0.000 0.287 134 H C -0.624 174.713 175.328 0.014 0.000 1.106 134 H CA 0.606 56.657 56.048 0.005 0.000 1.396 134 H CB 0.741 30.515 29.762 0.020 0.000 1.469 134 H HN 0.712 nan 8.280 nan 0.000 0.500 135 S N 4.485 120.068 115.700 -0.195 0.000 2.456 135 S HA 0.204 4.674 4.470 -0.000 0.000 0.316 135 S C 0.874 175.338 174.600 -0.227 0.000 1.089 135 S CA -0.788 57.285 58.200 -0.211 0.000 1.101 135 S CB 1.156 64.308 63.200 -0.081 0.000 0.995 135 S HN 0.798 nan 8.310 nan 0.000 0.468 136 K N 3.382 123.626 120.400 -0.260 0.000 2.057 136 K HA -0.084 4.236 4.320 -0.000 0.000 0.207 136 K C 2.268 178.822 176.600 -0.077 0.000 1.049 136 K CA 1.458 57.654 56.287 -0.151 0.000 0.931 136 K CB -0.330 32.105 32.500 -0.109 0.000 0.714 136 K HN 0.691 nan 8.250 nan 0.000 0.440 137 A N 1.876 124.653 122.820 -0.071 0.000 1.877 137 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 137 A C 2.458 180.027 177.584 -0.025 0.000 1.186 137 A CA 1.925 53.937 52.037 -0.042 0.000 0.620 137 A CB -0.838 18.134 19.000 -0.047 0.000 0.822 137 A HN 0.330 nan 8.150 nan 0.000 0.443 138 A N 0.035 122.838 122.820 -0.028 0.000 1.851 138 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 138 A C 2.136 179.723 177.584 0.004 0.000 1.195 138 A CA 1.677 53.713 52.037 -0.003 0.000 0.622 138 A CB -0.769 18.232 19.000 0.002 0.000 0.831 138 A HN 0.500 nan 8.150 nan 0.000 0.444 139 I N -0.332 120.237 120.570 -0.002 0.000 2.248 139 I HA -0.263 3.906 4.170 -0.000 0.000 0.248 139 I C 2.831 178.928 176.117 -0.033 0.000 1.107 139 I CA 1.558 62.862 61.300 0.007 0.000 1.373 139 I CB -0.261 37.766 38.000 0.045 0.000 1.055 139 I HN 0.449 nan 8.210 nan 0.000 0.418 140 S N 0.444 116.122 115.700 -0.037 0.000 2.383 140 S HA -0.154 4.316 4.470 -0.000 0.000 0.229 140 S C 2.081 176.665 174.600 -0.028 0.000 1.030 140 S CA 1.567 59.737 58.200 -0.049 0.000 1.002 140 S CB -0.254 62.927 63.200 -0.032 0.000 0.829 140 S HN 0.259 nan 8.310 nan 0.000 0.467 141 V N 1.948 121.864 119.914 0.003 0.000 2.343 141 V HA -0.197 3.923 4.120 -0.000 0.000 0.247 141 V C 2.483 178.599 176.094 0.037 0.000 1.051 141 V CA 2.242 64.560 62.300 0.030 0.000 1.036 141 V CB -0.681 31.173 31.823 0.052 0.000 0.654 141 V HN 0.519 nan 8.190 nan 0.000 0.451 142 M N -0.631 118.988 119.600 0.032 0.000 2.067 142 M HA -0.188 4.291 4.480 -0.000 0.000 0.260 142 M C 2.343 178.682 176.300 0.064 0.000 1.069 142 M CA 1.935 57.267 55.300 0.053 0.000 1.117 142 M CB -0.554 32.067 32.600 0.035 0.000 1.334 142 M HN 0.173 nan 8.290 nan 0.000 0.407 143 K N -0.325 120.057 120.400 -0.029 0.000 2.032 143 K HA -0.138 4.181 4.320 -0.000 0.000 0.209 143 K C 1.971 178.598 176.600 0.045 0.000 1.048 143 K CA 1.984 58.232 56.287 -0.065 0.000 0.927 143 K CB -0.602 31.697 32.500 -0.334 0.000 0.712 143 K HN 0.371 nan 8.250 nan 0.000 0.441 144 T N 1.175 115.732 114.554 0.004 0.000 2.759 144 T HA -0.173 4.177 4.350 -0.000 0.000 0.269 144 T C 1.987 176.710 174.700 0.038 0.000 1.042 144 T CA 1.489 63.595 62.100 0.009 0.000 1.140 144 T CB -0.227 68.635 68.868 -0.010 0.000 0.864 144 T HN 0.356 nan 8.240 nan 0.000 0.455 145 A N 1.182 124.046 122.820 0.073 0.000 1.872 145 A HA -0.049 4.271 4.320 -0.000 0.000 0.214 145 A C 2.146 179.798 177.584 0.114 0.000 1.187 145 A CA 1.096 53.182 52.037 0.082 0.000 0.614 145 A CB -1.090 17.971 19.000 0.102 0.000 0.826 145 A HN 0.734 nan 8.150 nan 0.000 0.442 146 W N 1.164 122.458 121.300 -0.010 0.000 2.333 146 W HA -0.193 4.467 4.660 -0.000 0.000 0.316 146 W C 1.380 177.899 176.519 -0.001 0.000 1.215 146 W CA 2.002 59.349 57.345 0.003 0.000 1.278 146 W CB -0.270 29.198 29.460 0.013 0.000 1.154 146 W HN 0.497 nan 8.180 nan 0.000 0.486 147 E N 0.122 120.353 120.200 0.052 0.000 2.515 147 E HA -0.192 4.158 4.350 -0.000 0.000 0.201 147 E C 1.880 178.420 176.600 -0.101 0.000 1.071 147 E CA 0.542 56.907 56.400 -0.057 0.000 0.880 147 E CB -0.150 29.573 29.700 0.037 0.000 0.828 147 E HN 0.523 nan 8.360 nan 0.000 0.540 148 Q N -0.976 118.766 119.800 -0.097 0.000 2.392 148 Q HA 0.061 4.401 4.340 -0.000 0.000 0.203 148 Q C 1.121 177.043 176.000 -0.130 0.000 0.917 148 Q CA 0.448 56.199 55.803 -0.087 0.000 0.939 148 Q CB 0.877 29.585 28.738 -0.050 0.000 1.063 148 Q HN 0.399 nan 8.270 nan 0.000 0.516 149 G N 1.387 110.052 108.800 -0.225 0.000 2.176 149 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.232 149 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.232 149 G C -0.141 174.619 174.900 -0.234 0.000 0.986 149 G CA -0.361 44.583 45.100 -0.260 0.000 0.643 149 G HN 0.173 nan 8.290 nan 0.000 0.522 150 K N 1.364 121.664 120.400 -0.167 0.000 2.349 150 K HA 0.298 4.618 4.320 -0.000 0.000 0.289 150 K C -0.444 176.120 176.600 -0.060 0.000 1.064 150 K CA -0.430 55.810 56.287 -0.079 0.000 0.947 150 K CB 0.846 33.339 32.500 -0.011 0.000 1.007 150 K HN 0.196 nan 8.250 nan 0.000 0.478 151 D N 4.848 125.225 120.400 -0.037 0.000 2.382 151 D HA 0.110 4.750 4.640 -0.000 0.000 0.259 151 D C -0.395 176.016 176.300 0.184 0.000 1.224 151 D CA -0.083 53.953 54.000 0.061 0.000 0.894 151 D CB 0.165 40.989 40.800 0.040 0.000 1.127 151 D HN 0.477 nan 8.370 nan 0.000 0.487 152 I N -0.238 120.551 120.570 0.366 0.000 2.894 152 I HA 0.555 4.725 4.170 -0.000 0.000 0.302 152 I C -1.120 175.124 176.117 0.213 0.000 1.188 152 I CA -1.132 60.323 61.300 0.258 0.000 1.014 152 I CB 2.299 40.441 38.000 0.237 0.000 1.242 152 I HN 0.083 nan 8.210 nan 0.000 0.430 153 K N 3.548 124.014 120.400 0.110 0.000 2.318 153 K HA 0.810 5.130 4.320 -0.000 0.000 0.249 153 K C -1.856 174.758 176.600 0.023 0.000 0.942 153 K CA -0.722 55.591 56.287 0.044 0.000 0.808 153 K CB 2.599 35.123 32.500 0.039 0.000 1.189 153 K HN 0.620 nan 8.250 nan 0.000 0.428 154 V N 4.893 124.801 119.914 -0.010 0.000 2.531 154 V HA 0.382 4.502 4.120 -0.000 0.000 0.301 154 V C -0.337 175.745 176.094 -0.020 0.000 1.034 154 V CA -0.827 61.470 62.300 -0.005 0.000 0.865 154 V CB 1.600 33.420 31.823 -0.004 0.000 0.995 154 V HN 0.697 nan 8.190 nan 0.000 0.424 155 I N 4.996 125.551 120.570 -0.024 0.000 2.337 155 I HA 0.294 4.464 4.170 -0.000 0.000 0.291 155 I C -0.279 175.814 176.117 -0.040 0.000 1.046 155 I CA -0.386 60.880 61.300 -0.056 0.000 1.324 155 I CB 1.381 39.337 38.000 -0.073 0.000 1.409 155 I HN 0.272 nan 8.210 nan 0.000 0.494 156 V N 5.656 125.536 119.914 -0.057 0.000 2.370 156 V HA 0.187 4.306 4.120 -0.000 0.000 0.279 156 V C 0.509 176.501 176.094 -0.171 0.000 1.029 156 V CA -0.604 61.660 62.300 -0.061 0.000 0.870 156 V CB 1.518 33.336 31.823 -0.009 0.000 0.984 156 V HN 0.810 nan 8.190 nan 0.000 0.451 157 T N 0.760 115.266 114.554 -0.079 0.000 2.794 157 T HA 0.208 4.557 4.350 -0.000 0.000 0.296 157 T C 1.061 175.665 174.700 -0.159 0.000 0.949 157 T CA -0.238 61.814 62.100 -0.079 0.000 1.101 157 T CB 1.283 70.240 68.868 0.148 0.000 0.905 157 T HN 0.807 nan 8.240 nan 0.000 0.516 158 E N 3.067 123.069 120.200 -0.331 0.000 2.113 158 E HA -0.264 4.086 4.350 -0.000 0.000 0.210 158 E C -0.013 176.560 176.600 -0.045 0.000 1.040 158 E CA 1.923 58.191 56.400 -0.220 0.000 0.847 158 E CB -0.542 29.125 29.700 -0.055 0.000 0.755 158 E HN 0.941 nan 8.360 nan 0.000 0.459 159 T N 0.776 115.292 114.554 -0.064 0.000 3.875 159 T HA -0.140 4.210 4.350 -0.000 0.000 0.381 159 T C -0.240 174.324 174.700 -0.226 0.000 0.760 159 T CA 0.491 62.492 62.100 -0.164 0.000 2.040 159 T CB -1.050 67.615 68.868 -0.339 0.000 1.778 159 T HN 0.240 nan 8.240 nan 0.000 0.822 160 R N 1.810 122.146 120.500 -0.274 0.000 2.774 160 R HA 0.193 4.533 4.340 -0.000 0.000 0.269 160 R C -1.055 175.059 176.300 -0.311 0.000 1.068 160 R CA -1.510 54.291 56.100 -0.498 0.000 1.180 160 R CB 0.127 30.157 30.300 -0.450 0.000 1.077 160 R HN 0.254 nan 8.270 nan 0.000 0.513 161 P HA 0.095 nan 4.420 nan 0.000 0.251 161 P C -0.104 176.856 177.300 -0.566 0.000 1.223 161 P CA 0.777 63.607 63.100 -0.450 0.000 0.796 161 P CB 0.443 32.004 31.700 -0.231 0.000 1.068 162 K N -0.799 119.379 120.400 -0.370 0.000 2.397 162 K HA 0.088 4.408 4.320 -0.000 0.000 0.202 162 K C -0.362 176.285 176.600 0.078 0.000 1.022 162 K CA -0.218 55.999 56.287 -0.116 0.000 1.141 162 K CB -0.372 32.114 32.500 -0.023 0.000 0.857 162 K HN -0.020 nan 8.250 nan 0.000 0.514 163 W N 0.568 121.875 121.300 0.011 0.000 5.692 163 W HA -0.279 4.381 4.660 -0.000 0.000 0.371 163 W C 0.440 176.974 176.519 0.026 0.000 1.354 163 W CA -0.033 57.336 57.345 0.039 0.000 0.955 163 W CB -2.708 26.787 29.460 0.059 0.000 2.465 163 W HN 0.204 nan 8.180 nan 0.000 1.554 164 Q N 0.505 120.381 119.800 0.126 0.000 2.376 164 Q HA -0.074 4.266 4.340 -0.000 0.000 0.211 164 Q C 2.408 178.467 176.000 0.098 0.000 0.986 164 Q CA 1.979 57.838 55.803 0.094 0.000 0.886 164 Q CB -0.721 28.057 28.738 0.067 0.000 0.927 164 Q HN 0.589 nan 8.270 nan 0.000 0.457 165 G N 0.611 109.483 108.800 0.120 0.000 2.422 165 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.218 165 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.218 165 G C 1.144 176.189 174.900 0.242 0.000 1.146 165 G CA 0.760 45.936 45.100 0.128 0.000 0.769 165 G HN 0.305 nan 8.290 nan 0.000 0.547 166 K N 0.061 120.650 120.400 0.316 0.000 2.032 166 K HA -0.046 4.274 4.320 -0.000 0.000 0.209 166 K C 2.422 179.055 176.600 0.054 0.000 1.048 166 K CA 1.294 57.700 56.287 0.198 0.000 0.927 166 K CB -0.326 32.232 32.500 0.097 0.000 0.712 166 K HN 0.345 nan 8.250 nan 0.000 0.441 167 I N 1.054 121.615 120.570 -0.016 0.000 2.163 167 I HA -0.305 3.865 4.170 -0.000 0.000 0.243 167 I C 2.228 178.255 176.117 -0.150 0.000 1.085 167 I CA 1.469 62.670 61.300 -0.166 0.000 1.347 167 I CB -0.742 37.027 38.000 -0.386 0.000 1.044 167 I HN 0.225 nan 8.210 nan 0.000 0.408 168 T N 0.792 115.319 114.554 -0.045 0.000 2.737 168 T HA -0.104 4.246 4.350 -0.000 0.000 0.265 168 T C 2.134 176.874 174.700 0.067 0.000 1.038 168 T CA 1.301 63.449 62.100 0.080 0.000 1.144 168 T CB -0.414 68.540 68.868 0.143 0.000 0.866 168 T HN 0.470 nan 8.240 nan 0.000 0.434 169 A N 2.269 125.139 122.820 0.084 0.000 1.859 169 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 169 A C 2.274 179.864 177.584 0.010 0.000 1.198 169 A CA 2.000 54.087 52.037 0.085 0.000 0.629 169 A CB -0.595 18.522 19.000 0.195 0.000 0.830 169 A HN 0.499 nan 8.150 nan 0.000 0.446 170 K N -0.694 119.693 120.400 -0.021 0.000 2.026 170 K HA -0.184 4.135 4.320 -0.000 0.000 0.208 170 K C 2.213 178.751 176.600 -0.105 0.000 1.048 170 K CA 1.574 57.818 56.287 -0.072 0.000 0.929 170 K CB -0.217 32.232 32.500 -0.085 0.000 0.713 170 K HN 0.694 nan 8.250 nan 0.000 0.439 171 E N 1.191 121.343 120.200 -0.080 0.000 2.038 171 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 171 E C 2.026 178.576 176.600 -0.084 0.000 1.000 171 E CA 1.181 57.526 56.400 -0.091 0.000 0.803 171 E CB -0.038 29.703 29.700 0.068 0.000 0.750 171 E HN 0.210 nan 8.360 nan 0.000 0.448 172 L N 0.351 121.623 121.223 0.082 0.000 2.131 172 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 172 L C 2.647 179.486 176.870 -0.051 0.000 1.092 172 L CA 0.860 55.781 54.840 0.135 0.000 0.759 172 L CB -0.526 41.564 42.059 0.050 0.000 0.903 172 L HN 0.242 nan 8.230 nan 0.000 0.435 173 A N -0.186 122.570 122.820 -0.107 0.000 1.851 173 A HA -0.249 4.071 4.320 -0.000 0.000 0.216 173 A C 2.509 179.980 177.584 -0.189 0.000 1.195 173 A CA 2.247 54.199 52.037 -0.142 0.000 0.622 173 A CB -0.875 18.060 19.000 -0.110 0.000 0.831 173 A HN 0.369 nan 8.150 nan 0.000 0.444 174 S N -0.764 114.776 115.700 -0.267 0.000 2.378 174 S HA -0.263 4.206 4.470 -0.000 0.000 0.229 174 S C 1.681 176.098 174.600 -0.305 0.000 1.052 174 S CA 2.115 60.109 58.200 -0.343 0.000 1.084 174 S CB -0.799 62.079 63.200 -0.537 0.000 0.950 174 S HN 0.655 nan 8.310 nan 0.000 0.440 175 Y N 1.320 121.574 120.300 -0.078 0.000 2.716 175 Y HA 0.146 4.696 4.550 -0.000 0.000 0.302 175 Y C 2.024 177.866 175.900 -0.096 0.000 1.160 175 Y CA 0.255 58.321 58.100 -0.055 0.000 1.362 175 Y CB -0.923 37.488 38.460 -0.081 0.000 0.988 175 Y HN 0.431 nan 8.280 nan 0.000 0.546 176 G N -0.022 108.719 108.800 -0.098 0.000 2.175 176 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.244 176 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.244 176 G C 0.102 174.644 174.900 -0.597 0.000 0.982 176 G CA -0.051 44.987 45.100 -0.102 0.000 0.641 176 G HN 0.317 nan 8.290 nan 0.000 0.527 177 I N 3.275 123.297 120.570 -0.913 0.000 2.396 177 I HA 0.240 4.410 4.170 -0.000 0.000 0.289 177 I C -1.469 174.353 176.117 -0.493 0.000 1.056 177 I CA -1.976 58.642 61.300 -1.136 0.000 1.365 177 I CB 0.831 38.345 38.000 -0.809 0.000 1.407 177 I HN -0.061 nan 8.210 nan 0.000 0.509 178 P HA 0.055 nan 4.420 nan 0.000 0.266 178 P C -0.540 176.695 177.300 -0.108 0.000 1.215 178 P CA 0.139 63.152 63.100 -0.145 0.000 0.763 178 P CB 0.906 32.576 31.700 -0.050 0.000 0.806 179 V N 5.849 125.718 119.914 -0.075 0.000 2.581 179 V HA 0.420 4.540 4.120 -0.000 0.000 0.303 179 V C 0.611 176.697 176.094 -0.013 0.000 1.041 179 V CA -0.726 61.551 62.300 -0.038 0.000 0.907 179 V CB 1.920 33.732 31.823 -0.018 0.000 0.994 179 V HN 0.386 nan 8.190 nan 0.000 0.442 180 I N 4.041 124.603 120.570 -0.015 0.000 2.411 180 I HA 0.333 4.502 4.170 -0.000 0.000 0.284 180 I C -1.163 174.958 176.117 0.006 0.000 1.012 180 I CA -0.565 60.719 61.300 -0.026 0.000 1.119 180 I CB 1.329 39.265 38.000 -0.106 0.000 1.261 180 I HN 0.603 nan 8.210 nan 0.000 0.448 181 Y N 7.456 127.720 120.300 -0.061 0.000 2.336 181 Y HA 0.578 5.128 4.550 -0.000 0.000 0.335 181 Y C -0.639 175.245 175.900 -0.027 0.000 1.046 181 Y CA -0.073 58.011 58.100 -0.026 0.000 1.198 181 Y CB 0.896 39.352 38.460 -0.005 0.000 1.182 181 Y HN 0.264 nan 8.280 nan 0.000 0.502 182 V N 6.522 126.260 119.914 -0.294 0.000 3.049 182 V HA 0.303 4.423 4.120 -0.000 0.000 0.309 182 V C -0.524 175.459 176.094 -0.184 0.000 1.148 182 V CA -1.236 60.995 62.300 -0.115 0.000 0.990 182 V CB 1.636 33.415 31.823 -0.075 0.000 1.039 182 V HN 0.596 nan 8.190 nan 0.000 0.430 183 V N 1.420 121.341 119.914 0.010 0.000 3.237 183 V HA 0.082 4.202 4.120 -0.000 0.000 0.305 183 V C 1.261 177.362 176.094 0.011 0.000 1.096 183 V CA 0.513 62.830 62.300 0.030 0.000 1.130 183 V CB 1.263 33.146 31.823 0.101 0.000 1.048 183 V HN 1.049 nan 8.190 nan 0.000 0.484 184 D N 1.486 121.893 120.400 0.012 0.000 2.149 184 D HA -0.113 4.527 4.640 -0.000 0.000 0.198 184 D C 2.107 178.414 176.300 0.012 0.000 0.990 184 D CA 1.752 55.763 54.000 0.019 0.000 0.839 184 D CB 0.006 40.827 40.800 0.034 0.000 0.948 184 D HN 0.583 nan 8.370 nan 0.000 0.460 185 S N 0.157 115.869 115.700 0.020 0.000 2.500 185 S HA -0.050 4.420 4.470 -0.000 0.000 0.239 185 S C 1.734 176.350 174.600 0.027 0.000 0.989 185 S CA 0.687 58.897 58.200 0.015 0.000 0.951 185 S CB 0.064 63.272 63.200 0.012 0.000 0.759 185 S HN 0.340 nan 8.310 nan 0.000 0.523 186 A N 0.457 123.319 122.820 0.070 0.000 2.345 186 A HA 0.670 4.990 4.320 -0.000 0.000 0.225 186 A C 1.953 179.635 177.584 0.163 0.000 1.243 186 A CA 0.609 52.726 52.037 0.134 0.000 0.875 186 A CB -0.411 18.765 19.000 0.293 0.000 0.929 186 A HN 0.398 nan 8.150 nan 0.000 0.502 187 A N 1.020 123.884 122.820 0.074 0.000 1.873 187 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 187 A C 2.196 179.778 177.584 -0.003 0.000 1.193 187 A CA 1.933 53.989 52.037 0.033 0.000 0.629 187 A CB -0.501 18.478 19.000 -0.035 0.000 0.826 187 A HN 0.572 nan 8.150 nan 0.000 0.447 188 R N -1.719 118.769 120.500 -0.020 0.000 2.070 188 R HA -0.214 4.126 4.340 -0.000 0.000 0.233 188 R C 2.222 178.461 176.300 -0.102 0.000 1.137 188 R CA 1.944 58.006 56.100 -0.065 0.000 0.945 188 R CB -0.573 29.730 30.300 0.005 0.000 0.845 188 R HN 0.710 nan 8.270 nan 0.000 0.430 189 H N -0.881 118.085 119.070 -0.174 0.000 2.357 189 H HA -0.216 4.340 4.556 -0.000 0.000 0.296 189 H C 1.024 176.084 175.328 -0.446 0.000 1.108 189 H CA 2.496 58.348 56.048 -0.326 0.000 1.273 189 H CB -0.117 29.373 29.762 -0.453 0.000 1.367 189 H HN 0.338 nan 8.280 nan 0.000 0.498 190 Y N -1.838 118.431 120.300 -0.051 0.000 2.500 190 Y HA 0.060 4.610 4.550 -0.000 0.000 0.270 190 Y C 2.097 177.906 175.900 -0.151 0.000 1.134 190 Y CA 0.409 58.448 58.100 -0.101 0.000 1.293 190 Y CB -0.056 38.395 38.460 -0.014 0.000 1.063 190 Y HN 0.249 nan 8.280 nan 0.000 0.534 191 M N 0.858 120.377 119.600 -0.135 0.000 2.358 191 M HA -0.181 4.299 4.480 -0.000 0.000 0.264 191 M C 1.596 177.716 176.300 -0.300 0.000 1.064 191 M CA 1.615 56.753 55.300 -0.269 0.000 1.093 191 M CB -0.320 31.964 32.600 -0.526 0.000 1.401 191 M HN 0.029 nan 8.290 nan 0.000 0.440 192 K N -0.115 120.123 120.400 -0.270 0.000 2.209 192 K HA -0.109 4.211 4.320 -0.000 0.000 0.204 192 K C 1.380 177.968 176.600 -0.020 0.000 1.048 192 K CA 1.698 57.930 56.287 -0.093 0.000 0.940 192 K CB -0.452 31.995 32.500 -0.088 0.000 0.729 192 K HN 0.588 nan 8.250 nan 0.000 0.451 193 M N -0.626 118.970 119.600 -0.006 0.000 2.576 193 M HA 0.236 4.716 4.480 -0.000 0.000 0.322 193 M C -0.648 175.675 176.300 0.040 0.000 1.184 193 M CA -0.153 55.168 55.300 0.036 0.000 0.967 193 M CB 0.690 33.334 32.600 0.072 0.000 1.372 193 M HN -0.316 nan 8.290 nan 0.000 0.509 194 T N 0.668 115.236 114.554 0.023 0.000 2.829 194 T HA 0.309 4.659 4.350 -0.000 0.000 0.282 194 T C 0.222 174.951 174.700 0.048 0.000 0.990 194 T CA -0.618 61.501 62.100 0.031 0.000 1.028 194 T CB 1.883 70.760 68.868 0.014 0.000 0.951 194 T HN 0.205 nan 8.240 nan 0.000 0.460 195 D N 1.293 121.730 120.400 0.061 0.000 2.338 195 D HA 0.086 4.726 4.640 -0.000 0.000 0.208 195 D C 0.254 176.622 176.300 0.114 0.000 0.997 195 D CA 0.569 54.616 54.000 0.078 0.000 0.880 195 D CB 0.619 41.458 40.800 0.065 0.000 0.980 195 D HN 0.307 nan 8.370 nan 0.000 0.509 196 K N 0.895 121.362 120.400 0.111 0.000 2.543 196 K HA 0.384 4.704 4.320 -0.000 0.000 0.255 196 K C -1.110 175.551 176.600 0.102 0.000 0.934 196 K CA -0.575 55.802 56.287 0.150 0.000 0.810 196 K CB 3.225 35.826 32.500 0.169 0.000 1.315 196 K HN -0.239 nan 8.250 nan 0.000 0.433 197 V N 2.269 122.236 119.914 0.087 0.000 2.435 197 V HA 0.475 4.595 4.120 -0.000 0.000 0.290 197 V C -0.475 175.643 176.094 0.040 0.000 1.030 197 V CA -0.787 61.538 62.300 0.043 0.000 0.881 197 V CB 1.802 33.631 31.823 0.009 0.000 0.983 197 V HN 0.461 nan 8.190 nan 0.000 0.445 198 V N 6.660 126.598 119.914 0.041 0.000 2.488 198 V HA 0.550 4.670 4.120 -0.000 0.000 0.293 198 V C -0.290 175.823 176.094 0.032 0.000 1.027 198 V CA -0.261 62.061 62.300 0.037 0.000 0.862 198 V CB 1.552 33.408 31.823 0.056 0.000 1.008 198 V HN 0.881 nan 8.190 nan 0.000 0.428 199 M N 2.368 121.977 119.600 0.016 0.000 2.745 199 M HA 0.816 5.296 4.480 -0.000 0.000 0.290 199 M C 0.519 176.817 176.300 -0.004 0.000 1.262 199 M CA -0.466 54.848 55.300 0.024 0.000 0.795 199 M CB 2.397 35.021 32.600 0.040 0.000 1.758 199 M HN 0.676 nan 8.290 nan 0.000 0.461 200 G N -0.077 108.718 108.800 -0.008 0.000 2.705 200 G HA2 0.873 4.833 3.960 -0.000 0.000 0.299 200 G HA3 0.873 4.833 3.960 -0.000 0.000 0.299 200 G C -1.849 173.013 174.900 -0.063 0.000 1.315 200 G CA -0.723 44.353 45.100 -0.041 0.000 1.045 200 G HN 0.823 nan 8.290 nan 0.000 0.517 201 A N -0.876 121.884 122.820 -0.101 0.000 2.398 201 A HA 0.567 4.887 4.320 -0.000 0.000 0.301 201 A C 0.046 177.517 177.584 -0.189 0.000 1.041 201 A CA -0.204 51.741 52.037 -0.154 0.000 0.711 201 A CB 1.890 20.771 19.000 -0.198 0.000 1.240 201 A HN 0.641 nan 8.150 nan 0.000 0.420 202 D N 1.291 121.526 120.400 -0.275 0.000 2.317 202 D HA 0.125 4.765 4.640 -0.000 0.000 0.211 202 D C 0.528 176.630 176.300 -0.330 0.000 0.966 202 D CA 1.709 55.500 54.000 -0.348 0.000 0.876 202 D CB 0.184 40.541 40.800 -0.738 0.000 0.927 202 D HN 0.852 nan 8.370 nan 0.000 0.519 203 S N -1.295 114.210 115.700 -0.325 0.000 2.683 203 S HA 0.361 4.831 4.470 -0.000 0.000 0.278 203 S C -1.437 172.972 174.600 -0.319 0.000 1.059 203 S CA -1.184 56.839 58.200 -0.295 0.000 0.847 203 S CB 0.601 63.617 63.200 -0.308 0.000 1.078 203 S HN -0.005 nan 8.310 nan 0.000 0.456 204 I N 2.324 122.673 120.570 -0.368 0.000 2.509 204 I HA 0.539 4.708 4.170 -0.000 0.000 0.293 204 I C 1.008 176.960 176.117 -0.275 0.000 1.020 204 I CA -0.236 60.787 61.300 -0.463 0.000 1.088 204 I CB 1.773 39.150 38.000 -1.037 0.000 1.267 204 I HN 1.087 nan 8.210 nan 0.000 0.430 205 T N 1.569 116.009 114.554 -0.190 0.000 2.788 205 T HA 0.355 4.705 4.350 -0.000 0.000 0.280 205 T C 1.404 176.055 174.700 -0.082 0.000 0.984 205 T CA -0.609 61.429 62.100 -0.103 0.000 0.972 205 T CB 1.237 70.056 68.868 -0.082 0.000 1.039 205 T HN 0.307 nan 8.240 nan 0.000 0.530 206 V N 0.945 120.809 119.914 -0.083 0.000 2.568 206 V HA -0.105 4.015 4.120 -0.000 0.000 0.253 206 V C 1.932 178.037 176.094 0.018 0.000 1.072 206 V CA 1.448 63.720 62.300 -0.047 0.000 1.084 206 V CB -1.137 30.636 31.823 -0.084 0.000 0.676 206 V HN 0.803 nan 8.190 nan 0.000 0.469 207 N N 0.249 118.947 118.700 -0.003 0.000 2.270 207 N HA 0.206 4.945 4.740 -0.000 0.000 0.198 207 N C 1.536 177.053 175.510 0.011 0.000 1.117 207 N CA 0.942 54.004 53.050 0.020 0.000 0.845 207 N CB 1.119 39.606 38.487 0.000 0.000 0.980 207 N HN 0.636 nan 8.380 nan 0.000 0.486 208 G N 0.393 109.176 108.800 -0.028 0.000 2.141 208 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.242 208 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.242 208 G C 0.238 175.066 174.900 -0.120 0.000 0.982 208 G CA 0.155 45.210 45.100 -0.075 0.000 0.662 208 G HN 0.578 nan 8.290 nan 0.000 0.527 209 A N -0.294 122.457 122.820 -0.114 0.000 2.388 209 A HA 0.674 4.994 4.320 -0.000 0.000 0.257 209 A C 0.469 177.959 177.584 -0.156 0.000 1.095 209 A CA 0.207 52.172 52.037 -0.119 0.000 0.791 209 A CB 1.075 20.018 19.000 -0.095 0.000 1.029 209 A HN 1.138 nan 8.150 nan 0.000 0.489 210 V N 4.596 124.424 119.914 -0.143 0.000 2.350 210 V HA 0.196 4.316 4.120 -0.000 0.000 0.276 210 V C -0.161 175.849 176.094 -0.140 0.000 1.028 210 V CA -0.405 61.796 62.300 -0.164 0.000 0.860 210 V CB 1.016 32.756 31.823 -0.139 0.000 0.990 210 V HN 0.659 nan 8.190 nan 0.000 0.453 211 I N 5.137 125.589 120.570 -0.195 0.000 2.291 211 I HA 0.396 4.565 4.170 -0.000 0.000 0.292 211 I C 0.113 176.049 176.117 -0.301 0.000 1.064 211 I CA 0.361 61.526 61.300 -0.226 0.000 1.269 211 I CB 0.557 38.369 38.000 -0.314 0.000 1.418 211 I HN 0.669 nan 8.210 nan 0.000 0.485 212 N N 4.314 122.938 118.700 -0.126 0.000 2.831 212 N HA 0.313 5.053 4.740 -0.000 0.000 0.276 212 N C -0.583 175.101 175.510 0.291 0.000 1.416 212 N CA -0.745 52.292 53.050 -0.021 0.000 0.799 212 N CB 1.349 39.842 38.487 0.010 0.000 1.554 212 N HN 0.238 nan 8.380 nan 0.000 0.541 213 K N 0.935 121.549 120.400 0.356 0.000 2.524 213 K HA 0.070 4.390 4.320 -0.000 0.000 0.279 213 K C -0.208 176.557 176.600 0.275 0.000 0.993 213 K CA -0.076 56.412 56.287 0.335 0.000 1.030 213 K CB -0.263 32.313 32.500 0.126 0.000 0.891 213 K HN 0.521 nan 8.250 nan 0.000 0.488 214 I N 4.386 125.060 120.570 0.175 0.000 2.996 214 I HA 0.002 4.172 4.170 -0.000 0.000 0.310 214 I C 1.265 177.517 176.117 0.227 0.000 1.225 214 I CA 2.406 63.791 61.300 0.141 0.000 1.442 214 I CB -0.205 37.823 38.000 0.047 0.000 1.334 214 I HN 0.864 nan 8.210 nan 0.000 0.550 215 G N 3.484 112.351 108.800 0.111 0.000 2.218 215 G HA2 -0.296 3.663 3.960 -0.000 0.000 0.216 215 G HA3 -0.296 3.663 3.960 -0.000 0.000 0.216 215 G C 0.930 175.693 174.900 -0.228 0.000 0.994 215 G CA 0.347 45.425 45.100 -0.037 0.000 0.637 215 G HN 0.653 nan 8.290 nan 0.000 0.505 216 T N 1.169 115.692 114.554 -0.052 0.000 2.788 216 T HA 0.169 4.518 4.350 -0.000 0.000 0.268 216 T C 2.738 177.414 174.700 -0.040 0.000 1.044 216 T CA 2.372 64.444 62.100 -0.047 0.000 1.139 216 T CB -0.352 68.574 68.868 0.098 0.000 0.867 216 T HN 1.132 nan 8.240 nan 0.000 0.454 217 A N 1.201 124.025 122.820 0.008 0.000 1.933 217 A HA 0.049 4.369 4.320 -0.000 0.000 0.218 217 A C 2.306 179.903 177.584 0.021 0.000 1.175 217 A CA 1.017 53.084 52.037 0.050 0.000 0.628 217 A CB -0.824 18.220 19.000 0.073 0.000 0.814 217 A HN 0.453 nan 8.150 nan 0.000 0.444 218 L N -0.449 120.756 121.223 -0.030 0.000 2.042 218 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 218 L C 2.493 179.311 176.870 -0.087 0.000 1.076 218 L CA 1.558 56.365 54.840 -0.055 0.000 0.749 218 L CB -0.509 41.508 42.059 -0.070 0.000 0.893 218 L HN 0.434 nan 8.230 nan 0.000 0.432 219 I N -0.512 119.985 120.570 -0.121 0.000 2.252 219 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 219 I C 2.771 178.836 176.117 -0.086 0.000 1.102 219 I CA 1.070 62.300 61.300 -0.116 0.000 1.385 219 I CB -0.532 37.377 38.000 -0.151 0.000 1.064 219 I HN 0.176 nan 8.210 nan 0.000 0.414 220 A N 1.032 123.816 122.820 -0.060 0.000 1.933 220 A HA -0.162 4.157 4.320 -0.000 0.000 0.218 220 A C 2.401 179.886 177.584 -0.166 0.000 1.175 220 A CA 1.160 53.174 52.037 -0.039 0.000 0.628 220 A CB -0.735 18.305 19.000 0.066 0.000 0.814 220 A HN 0.427 nan 8.150 nan 0.000 0.444 221 L N -0.275 120.806 121.223 -0.237 0.000 1.970 221 L HA -0.202 4.138 4.340 -0.000 0.000 0.212 221 L C 2.556 179.240 176.870 -0.310 0.000 1.071 221 L CA 2.502 57.041 54.840 -0.501 0.000 0.751 221 L CB -0.782 41.122 42.059 -0.258 0.000 0.889 221 L HN 0.440 nan 8.230 nan 0.000 0.432 222 T N -0.054 114.418 114.554 -0.137 0.000 2.881 222 T HA -0.089 4.261 4.350 -0.000 0.000 0.270 222 T C 1.805 176.537 174.700 0.054 0.000 1.068 222 T CA 1.001 63.096 62.100 -0.009 0.000 1.131 222 T CB -0.291 68.562 68.868 -0.025 0.000 0.871 222 T HN 0.534 nan 8.240 nan 0.000 0.479 223 A N 1.554 124.351 122.820 -0.039 0.000 1.968 223 A HA -0.005 4.315 4.320 -0.000 0.000 0.217 223 A C 2.227 179.819 177.584 0.013 0.000 1.169 223 A CA 1.541 53.577 52.037 -0.003 0.000 0.638 223 A CB -0.381 18.604 19.000 -0.025 0.000 0.812 223 A HN 0.323 nan 8.150 nan 0.000 0.446 224 K N 0.599 120.948 120.400 -0.085 0.000 2.062 224 K HA -0.113 4.207 4.320 -0.000 0.000 0.205 224 K C 1.890 178.460 176.600 -0.050 0.000 1.051 224 K CA 1.805 58.040 56.287 -0.087 0.000 0.941 224 K CB -0.362 31.979 32.500 -0.265 0.000 0.719 224 K HN 0.573 nan 8.250 nan 0.000 0.440 225 E N -0.559 119.603 120.200 -0.064 0.000 2.097 225 E HA -0.234 4.116 4.350 -0.000 0.000 0.196 225 E C 0.710 177.236 176.600 -0.124 0.000 1.000 225 E CA 1.458 57.813 56.400 -0.074 0.000 0.804 225 E CB -0.090 29.588 29.700 -0.036 0.000 0.740 225 E HN 0.526 nan 8.360 nan 0.000 0.454 226 H N -0.527 118.522 119.070 -0.037 0.000 2.517 226 H HA 0.314 4.870 4.556 -0.000 0.000 0.282 226 H C -0.054 175.283 175.328 0.016 0.000 1.023 226 H CA 0.211 56.252 56.048 -0.010 0.000 1.169 226 H CB 0.307 30.063 29.762 -0.010 0.000 1.454 226 H HN 0.102 nan 8.280 nan 0.000 0.556 227 R N -0.436 120.127 120.500 0.104 0.000 3.627 227 R HA -0.129 4.210 4.340 -0.000 0.000 0.281 227 R C -0.839 175.553 176.300 0.153 0.000 1.140 227 R CA 0.374 56.542 56.100 0.112 0.000 0.761 227 R CB -2.415 27.940 30.300 0.092 0.000 1.181 227 R HN 0.076 nan 8.270 nan 0.000 0.472 228 V N 1.452 121.456 119.914 0.149 0.000 2.408 228 V HA 0.066 4.186 4.120 -0.000 0.000 0.267 228 V C 0.945 177.157 176.094 0.196 0.000 1.047 228 V CA -0.562 61.835 62.300 0.161 0.000 0.937 228 V CB 0.859 32.744 31.823 0.104 0.000 0.999 228 V HN 0.266 nan 8.190 nan 0.000 0.472 229 W N 5.319 126.640 121.300 0.035 0.000 2.534 229 W HA -0.006 4.654 4.660 -0.000 0.000 0.340 229 W C -0.322 176.216 176.519 0.032 0.000 1.352 229 W CA 0.347 57.712 57.345 0.035 0.000 1.305 229 W CB 0.425 29.904 29.460 0.032 0.000 1.299 229 W HN 0.519 nan 8.180 nan 0.000 0.572 230 T N 8.475 122.826 114.554 -0.338 0.000 2.758 230 T HA 0.464 4.814 4.350 -0.000 0.000 0.285 230 T C 0.153 174.627 174.700 -0.377 0.000 0.981 230 T CA -0.515 61.432 62.100 -0.253 0.000 0.965 230 T CB 1.138 69.912 68.868 -0.156 0.000 0.927 230 T HN 0.286 nan 8.240 nan 0.000 0.448 231 M N 3.859 123.348 119.600 -0.185 0.000 2.465 231 M HA 0.559 5.039 4.480 -0.000 0.000 0.316 231 M C -1.038 175.220 176.300 -0.070 0.000 1.121 231 M CA -1.060 54.161 55.300 -0.132 0.000 0.934 231 M CB 2.124 34.723 32.600 -0.002 0.000 1.692 231 M HN 0.250 nan 8.290 nan 0.000 0.444 232 I N 2.180 122.706 120.570 -0.074 0.000 2.389 232 I HA 0.471 4.641 4.170 -0.000 0.000 0.288 232 I C -0.094 175.999 176.117 -0.040 0.000 0.999 232 I CA -0.669 60.594 61.300 -0.061 0.000 1.129 232 I CB 1.477 39.421 38.000 -0.094 0.000 1.288 232 I HN 0.773 nan 8.210 nan 0.000 0.444 233 A N 5.850 128.655 122.820 -0.025 0.000 2.269 233 A HA 0.833 5.153 4.320 -0.000 0.000 0.302 233 A C -0.026 177.536 177.584 -0.036 0.000 1.266 233 A CA -0.254 51.776 52.037 -0.012 0.000 0.894 233 A CB 0.430 19.429 19.000 -0.000 0.000 1.147 233 A HN 0.909 nan 8.150 nan 0.000 0.537 234 A N 3.294 126.100 122.820 -0.023 0.000 2.540 234 A HA 0.634 4.954 4.320 -0.000 0.000 0.297 234 A C -0.710 176.870 177.584 -0.006 0.000 1.056 234 A CA -0.730 51.281 52.037 -0.044 0.000 0.700 234 A CB 0.702 19.649 19.000 -0.089 0.000 1.280 234 A HN 0.767 nan 8.150 nan 0.000 0.398 235 E N 0.683 120.799 120.200 -0.141 0.000 2.383 235 E HA 0.332 4.681 4.350 -0.000 0.000 0.264 235 E C 1.500 178.021 176.600 -0.130 0.000 1.050 235 E CA 0.535 56.748 56.400 -0.311 0.000 0.896 235 E CB 0.608 29.774 29.700 -0.890 0.000 0.982 235 E HN 0.746 nan 8.360 nan 0.000 0.424 236 T N -0.312 114.180 114.554 -0.103 0.000 2.699 236 T HA -0.298 4.052 4.350 -0.000 0.000 0.268 236 T C 1.566 176.527 174.700 0.435 0.000 1.036 236 T CA 1.713 63.830 62.100 0.028 0.000 1.147 236 T CB -0.665 68.196 68.868 -0.012 0.000 0.862 236 T HN 0.627 nan 8.240 nan 0.000 0.446 237 Y N 0.976 121.569 120.300 0.488 0.000 2.619 237 Y HA 0.457 5.007 4.550 -0.000 0.000 0.308 237 Y C 1.925 177.933 175.900 0.180 0.000 1.192 237 Y CA -0.734 57.571 58.100 0.341 0.000 1.319 237 Y CB -0.668 38.003 38.460 0.351 0.000 1.030 237 Y HN 0.127 nan 8.280 nan 0.000 0.517 238 K N 0.070 120.590 120.400 0.200 0.000 2.367 238 K HA 0.167 4.487 4.320 -0.000 0.000 0.194 238 K C -0.530 176.124 176.600 0.090 0.000 1.027 238 K CA -0.274 56.061 56.287 0.079 0.000 1.075 238 K CB 0.105 32.567 32.500 -0.063 0.000 0.845 238 K HN 0.204 nan 8.250 nan 0.000 0.529 239 F N 0.889 120.845 119.950 0.010 0.000 2.495 239 F HA 0.051 4.578 4.527 -0.000 0.000 0.365 239 F C 0.692 176.500 175.800 0.014 0.000 1.090 239 F CA -0.457 57.556 58.000 0.022 0.000 1.235 239 F CB 0.431 39.484 39.000 0.089 0.000 1.119 239 F HN 0.040 nan 8.300 nan 0.000 0.562 240 H N 4.842 123.882 119.070 -0.050 0.000 2.489 240 H HA 0.344 4.900 4.556 -0.000 0.000 0.343 240 H C -2.300 172.879 175.328 -0.249 0.000 1.086 240 H CA -2.989 52.973 56.048 -0.144 0.000 1.198 240 H CB 1.896 31.576 29.762 -0.137 0.000 1.490 240 H HN 0.170 nan 8.280 nan 0.000 0.504 241 P HA 0.022 nan 4.420 nan 0.000 0.269 241 P C -0.428 176.461 177.300 -0.685 0.000 1.461 241 P CA 0.464 62.982 63.100 -0.971 0.000 0.809 241 P CB 0.133 30.878 31.700 -1.591 0.000 1.503 242 E N -0.576 119.267 120.200 -0.596 0.000 2.221 242 E HA 0.354 4.704 4.350 -0.000 0.000 0.268 242 E C -0.679 175.824 176.600 -0.162 0.000 0.933 242 E CA -0.572 55.620 56.400 -0.347 0.000 0.809 242 E CB 1.536 31.027 29.700 -0.349 0.000 1.190 242 E HN -0.183 nan 8.360 nan 0.000 0.406 243 T N 2.426 116.926 114.554 -0.089 0.000 2.895 243 T HA 0.315 4.665 4.350 -0.000 0.000 0.283 243 T C 0.609 175.291 174.700 -0.031 0.000 1.014 243 T CA -0.557 61.514 62.100 -0.049 0.000 1.037 243 T CB 0.656 69.508 68.868 -0.026 0.000 1.006 243 T HN 0.385 nan 8.240 nan 0.000 0.468 244 M N 4.483 124.065 119.600 -0.029 0.000 2.333 244 M HA 0.179 4.659 4.480 -0.000 0.000 0.257 244 M C 0.977 177.266 176.300 -0.020 0.000 1.078 244 M CA -0.089 55.199 55.300 -0.021 0.000 1.005 244 M CB -0.395 32.189 32.600 -0.027 0.000 1.444 244 M HN 0.472 nan 8.290 nan 0.000 0.496 245 L N 0.309 121.520 121.223 -0.020 0.000 2.005 245 L HA 0.007 4.347 4.340 -0.000 0.000 0.207 245 L C 2.470 179.334 176.870 -0.011 0.000 1.072 245 L CA 2.047 56.876 54.840 -0.017 0.000 0.744 245 L CB -1.863 40.187 42.059 -0.016 0.000 0.895 245 L HN 0.331 nan 8.230 nan 0.000 0.433 246 G N -1.273 107.523 108.800 -0.007 0.000 2.494 246 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.216 246 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.216 246 G C 1.409 176.308 174.900 -0.002 0.000 1.140 246 G CA 0.568 45.666 45.100 -0.003 0.000 0.801 246 G HN 0.569 nan 8.290 nan 0.000 0.536 247 Q N -0.045 119.754 119.800 -0.002 0.000 2.020 247 Q HA -0.026 4.314 4.340 -0.000 0.000 0.202 247 Q C 1.952 177.951 176.000 -0.002 0.000 0.982 247 Q CA 1.793 57.596 55.803 -0.000 0.000 0.838 247 Q CB -0.452 28.287 28.738 0.001 0.000 0.899 247 Q HN 0.701 nan 8.270 nan 0.000 0.423 248 L N -1.466 119.756 121.223 -0.002 0.000 5.060 248 L HA -0.214 4.126 4.340 -0.000 0.000 0.408 248 L C -0.069 176.796 176.870 -0.008 0.000 0.917 248 L CA 0.638 55.476 54.840 -0.002 0.000 1.627 248 L CB -1.476 40.583 42.059 -0.000 0.000 1.732 248 L HN 0.397 nan 8.230 nan 0.000 0.611 249 V N -2.000 117.907 119.914 -0.012 0.000 3.096 249 V HA 0.636 4.756 4.120 -0.000 0.000 0.319 249 V C 0.934 177.012 176.094 -0.026 0.000 1.082 249 V CA -0.706 61.579 62.300 -0.025 0.000 1.022 249 V CB 1.359 33.166 31.823 -0.026 0.000 1.103 249 V HN 0.214 nan 8.190 nan 0.000 0.455 250 E N 0.948 121.118 120.200 -0.051 0.000 2.415 250 E HA 0.133 4.483 4.350 -0.000 0.000 0.262 250 E C 0.932 177.525 176.600 -0.013 0.000 1.038 250 E CA -0.111 56.260 56.400 -0.049 0.000 0.921 250 E CB 1.156 30.792 29.700 -0.107 0.000 0.950 250 E HN 0.600 nan 8.360 nan 0.000 0.438 251 I N 0.708 121.293 120.570 0.025 0.000 2.270 251 I HA -0.037 4.133 4.170 -0.000 0.000 0.239 251 I C 0.917 177.078 176.117 0.073 0.000 1.080 251 I CA 1.284 62.630 61.300 0.077 0.000 1.383 251 I CB -0.274 37.832 38.000 0.177 0.000 1.097 251 I HN 0.520 nan 8.210 nan 0.000 0.420 252 E N 0.553 120.781 120.200 0.046 0.000 2.349 252 E HA 0.263 4.613 4.350 -0.000 0.000 0.290 252 E C -1.457 175.080 176.600 -0.104 0.000 0.901 252 E CA -0.412 55.976 56.400 -0.020 0.000 0.800 252 E CB 1.816 31.520 29.700 0.007 0.000 1.303 252 E HN -0.075 nan 8.360 nan 0.000 0.397 253 M N 3.560 123.096 119.600 -0.106 0.000 2.188 253 M HA 0.390 4.870 4.480 -0.000 0.000 0.357 253 M C -0.448 175.784 176.300 -0.113 0.000 1.204 253 M CA 0.147 55.370 55.300 -0.128 0.000 1.095 253 M CB 0.814 33.323 32.600 -0.151 0.000 1.604 253 M HN 0.396 nan 8.290 nan 0.000 0.464 254 R N 1.319 121.751 120.500 -0.112 0.000 2.856 254 R HA 0.341 4.681 4.340 -0.000 0.000 0.258 254 R C -0.712 175.551 176.300 -0.063 0.000 1.066 254 R CA -1.101 54.941 56.100 -0.096 0.000 1.045 254 R CB 0.852 31.078 30.300 -0.124 0.000 1.178 254 R HN 0.607 nan 8.270 nan 0.000 0.499 255 D N 1.767 122.134 120.400 -0.054 0.000 2.581 255 D HA -0.045 4.595 4.640 -0.000 0.000 0.238 255 D C -1.597 174.682 176.300 -0.035 0.000 1.145 255 D CA -0.693 53.283 54.000 -0.040 0.000 0.866 255 D CB 1.106 41.883 40.800 -0.038 0.000 1.151 255 D HN 0.165 nan 8.370 nan 0.000 0.500 256 P HA -0.124 nan 4.420 nan 0.000 0.219 256 P C 1.267 178.533 177.300 -0.057 0.000 1.146 256 P CA 1.269 64.356 63.100 -0.021 0.000 0.808 256 P CB 0.079 31.776 31.700 -0.005 0.000 0.779 257 T N -3.471 111.048 114.554 -0.059 0.000 3.051 257 T HA -0.094 4.256 4.350 -0.000 0.000 0.269 257 T C 1.528 176.200 174.700 -0.047 0.000 1.127 257 T CA 0.893 62.952 62.100 -0.068 0.000 1.107 257 T CB -0.742 68.092 68.868 -0.056 0.000 0.898 257 T HN 0.235 nan 8.240 nan 0.000 0.517 258 E N 0.406 120.582 120.200 -0.040 0.000 2.274 258 E HA 0.001 4.351 4.350 -0.000 0.000 0.194 258 E C 1.961 178.539 176.600 -0.037 0.000 0.996 258 E CA 0.579 56.962 56.400 -0.028 0.000 0.840 258 E CB 0.019 29.691 29.700 -0.047 0.000 0.772 258 E HN 0.436 nan 8.360 nan 0.000 0.491 259 V N 0.945 120.827 119.914 -0.052 0.000 2.326 259 V HA -0.031 4.088 4.120 -0.000 0.000 0.237 259 V C 0.889 176.952 176.094 -0.052 0.000 1.044 259 V CA 0.726 62.993 62.300 -0.055 0.000 1.035 259 V CB 0.287 32.086 31.823 -0.042 0.000 0.675 259 V HN 0.139 nan 8.190 nan 0.000 0.470 260 I N 1.695 122.194 120.570 -0.120 0.000 2.390 260 I HA 0.407 4.577 4.170 -0.000 0.000 0.283 260 I C -2.629 173.361 176.117 -0.213 0.000 1.016 260 I CA -3.010 58.159 61.300 -0.218 0.000 1.151 260 I CB 0.517 38.204 38.000 -0.523 0.000 1.293 260 I HN 0.134 nan 8.210 nan 0.000 0.458 261 P HA -0.100 nan 4.420 nan 0.000 0.267 261 P C 1.100 178.316 177.300 -0.140 0.000 1.175 261 P CA 0.320 63.363 63.100 -0.095 0.000 0.763 261 P CB 1.077 32.748 31.700 -0.048 0.000 0.795 262 E N 2.323 122.464 120.200 -0.099 0.000 2.085 262 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 262 E C 1.300 177.843 176.600 -0.095 0.000 0.994 262 E CA 1.725 58.066 56.400 -0.097 0.000 0.801 262 E CB -0.394 29.270 29.700 -0.060 0.000 0.743 262 E HN 0.566 nan 8.360 nan 0.000 0.453 263 D N 0.015 120.374 120.400 -0.068 0.000 2.104 263 D HA -0.233 4.407 4.640 -0.000 0.000 0.194 263 D C 1.917 178.182 176.300 -0.058 0.000 0.994 263 D CA 1.288 55.259 54.000 -0.047 0.000 0.830 263 D CB -0.485 40.299 40.800 -0.027 0.000 0.959 263 D HN 0.373 nan 8.370 nan 0.000 0.452 264 E N 0.193 120.338 120.200 -0.092 0.000 2.051 264 E HA -0.121 4.229 4.350 -0.000 0.000 0.189 264 E C 2.308 178.729 176.600 -0.297 0.000 0.979 264 E CA 0.002 56.340 56.400 -0.103 0.000 0.803 264 E CB -0.046 29.608 29.700 -0.077 0.000 0.761 264 E HN 0.106 nan 8.360 nan 0.000 0.451 265 L N 2.447 123.387 121.223 -0.471 0.000 2.083 265 L HA -0.182 4.157 4.340 -0.000 0.000 0.209 265 L C 2.169 178.843 176.870 -0.326 0.000 1.083 265 L CA 2.151 56.574 54.840 -0.695 0.000 0.752 265 L CB -0.573 41.178 42.059 -0.512 0.000 0.899 265 L HN 0.148 nan 8.230 nan 0.000 0.433 266 K N -1.244 119.061 120.400 -0.159 0.000 2.442 266 K HA -0.132 4.187 4.320 -0.000 0.000 0.200 266 K C 0.881 177.494 176.600 0.021 0.000 1.045 266 K CA 1.524 57.781 56.287 -0.050 0.000 0.937 266 K CB -1.071 31.409 32.500 -0.034 0.000 0.757 266 K HN 0.567 nan 8.250 nan 0.000 0.474 267 T N -2.696 111.895 114.554 0.062 0.000 3.248 267 T HA 0.197 4.547 4.350 -0.000 0.000 0.271 267 T C -0.766 174.188 174.700 0.424 0.000 1.005 267 T CA -0.969 61.247 62.100 0.193 0.000 0.902 267 T CB -0.211 68.768 68.868 0.185 0.000 1.102 267 T HN 0.178 nan 8.240 nan 0.000 0.548 268 W N 2.260 123.561 121.300 0.001 0.000 2.606 268 W HA 0.621 5.281 4.660 -0.000 0.000 0.332 268 W C -2.461 174.056 176.519 -0.003 0.000 1.052 268 W CA -2.915 54.429 57.345 -0.003 0.000 1.223 268 W CB 0.209 29.667 29.460 -0.004 0.000 1.383 268 W HN 0.026 nan 8.180 nan 0.000 0.524 269 P HA 0.001 nan 4.420 nan 0.000 0.271 269 P C 0.699 178.059 177.300 0.099 0.000 1.233 269 P CA 0.071 63.225 63.100 0.091 0.000 0.795 269 P CB 0.846 32.560 31.700 0.024 0.000 0.936 270 K N 0.408 120.846 120.400 0.063 0.000 2.486 270 K HA -0.001 4.319 4.320 -0.000 0.000 0.194 270 K C 1.222 177.849 176.600 0.045 0.000 1.033 270 K CA 0.614 56.935 56.287 0.057 0.000 1.004 270 K CB -0.199 32.326 32.500 0.042 0.000 0.798 270 K HN 0.400 nan 8.250 nan 0.000 0.495 271 N N 1.019 119.737 118.700 0.030 0.000 2.270 271 N HA -0.024 4.716 4.740 -0.000 0.000 0.181 271 N C 0.642 176.155 175.510 0.005 0.000 1.016 271 N CA 0.637 53.691 53.050 0.006 0.000 0.870 271 N CB 0.180 38.657 38.487 -0.018 0.000 0.979 271 N HN 0.116 nan 8.380 nan 0.000 0.431 272 I N 1.379 121.975 120.570 0.043 0.000 2.395 272 I HA 0.124 4.294 4.170 -0.000 0.000 0.289 272 I C 0.144 176.324 176.117 0.106 0.000 1.023 272 I CA -0.140 61.207 61.300 0.079 0.000 1.350 272 I CB 1.134 39.247 38.000 0.189 0.000 1.409 272 I HN 0.046 nan 8.210 nan 0.000 0.507 273 E N 5.490 125.713 120.200 0.038 0.000 2.292 273 E HA 0.527 4.877 4.350 -0.000 0.000 0.272 273 E C -1.785 174.807 176.600 -0.013 0.000 0.881 273 E CA -0.664 55.757 56.400 0.035 0.000 0.754 273 E CB 2.389 32.092 29.700 0.006 0.000 1.201 273 E HN 0.331 nan 8.360 nan 0.000 0.425 274 V N 4.073 124.047 119.914 0.100 0.000 2.483 274 V HA 0.426 4.546 4.120 -0.000 0.000 0.295 274 V C -0.968 175.337 176.094 0.352 0.000 1.035 274 V CA -0.563 61.808 62.300 0.118 0.000 0.896 274 V CB 1.054 32.916 31.823 0.066 0.000 0.986 274 V HN 0.623 nan 8.190 nan 0.000 0.447 275 W N 3.278 124.580 121.300 0.004 0.000 2.538 275 W HA 0.475 5.135 4.660 -0.000 0.000 0.322 275 W C -0.004 176.498 176.519 -0.028 0.000 1.028 275 W CA -1.420 55.918 57.345 -0.011 0.000 1.228 275 W CB 1.217 30.675 29.460 -0.002 0.000 1.356 275 W HN 0.593 nan 8.180 nan 0.000 0.452 276 N N 4.939 123.725 118.700 0.144 0.000 2.904 276 N HA 0.309 5.049 4.740 -0.000 0.000 0.257 276 N C -2.721 172.768 175.510 -0.036 0.000 1.363 276 N CA -1.788 51.283 53.050 0.034 0.000 0.856 276 N CB 1.237 39.720 38.487 -0.007 0.000 1.166 276 N HN -0.077 nan 8.380 nan 0.000 0.499 277 P HA 0.102 nan 4.420 nan 0.000 0.271 277 P C 0.239 177.444 177.300 -0.160 0.000 1.216 277 P CA -0.093 62.959 63.100 -0.079 0.000 0.771 277 P CB 1.638 33.327 31.700 -0.018 0.000 0.864 278 A N 3.514 126.149 122.820 -0.309 0.000 1.897 278 A HA 0.087 4.407 4.320 -0.000 0.000 0.215 278 A C 0.574 177.737 177.584 -0.701 0.000 1.181 278 A CA 1.231 52.887 52.037 -0.635 0.000 0.620 278 A CB -0.582 17.807 19.000 -1.019 0.000 0.821 278 A HN 0.529 nan 8.150 nan 0.000 0.443 279 F N -1.004 118.938 119.950 -0.013 0.000 2.691 279 F HA 0.576 5.103 4.527 -0.000 0.000 0.334 279 F C -0.643 175.157 175.800 0.001 0.000 1.107 279 F CA -1.490 56.507 58.000 -0.005 0.000 0.991 279 F CB 1.162 40.150 39.000 -0.020 0.000 1.400 279 F HN 0.198 nan 8.300 nan 0.000 0.503 280 D N -1.317 119.225 120.400 0.236 0.000 2.570 280 D HA 0.531 5.171 4.640 -0.000 0.000 0.244 280 D C -1.652 174.698 176.300 0.083 0.000 1.178 280 D CA -0.639 53.435 54.000 0.124 0.000 0.881 280 D CB 1.568 42.424 40.800 0.093 0.000 1.453 280 D HN 0.261 nan 8.370 nan 0.000 0.447 281 V N 0.680 120.622 119.914 0.045 0.000 2.350 281 V HA 0.428 4.548 4.120 -0.000 0.000 0.276 281 V C 0.235 176.330 176.094 0.000 0.000 1.028 281 V CA -0.467 61.836 62.300 0.006 0.000 0.860 281 V CB 1.077 32.895 31.823 -0.009 0.000 0.990 281 V HN 0.645 nan 8.190 nan 0.000 0.453 282 T N 8.447 122.991 114.554 -0.015 0.000 2.728 282 T HA 0.320 4.670 4.350 -0.000 0.000 0.296 282 T C -2.380 172.275 174.700 -0.075 0.000 0.940 282 T CA -0.928 61.168 62.100 -0.006 0.000 1.013 282 T CB 1.239 70.111 68.868 0.006 0.000 0.912 282 T HN 0.435 nan 8.240 nan 0.000 0.484 283 P HA 0.089 nan 4.420 nan 0.000 0.268 283 P C -1.679 175.485 177.300 -0.228 0.000 1.208 283 P CA -1.296 61.648 63.100 -0.259 0.000 0.777 283 P CB 0.274 31.658 31.700 -0.526 0.000 0.875 284 P HA -0.145 nan 4.420 nan 0.000 0.226 284 P C 0.883 178.124 177.300 -0.098 0.000 1.153 284 P CA 1.295 64.332 63.100 -0.105 0.000 0.777 284 P CB 0.023 31.694 31.700 -0.048 0.000 0.794 285 E N -0.457 119.634 120.200 -0.183 0.000 2.204 285 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 285 E C 0.852 177.483 176.600 0.051 0.000 0.989 285 E CA 1.111 57.446 56.400 -0.108 0.000 0.824 285 E CB -1.110 28.482 29.700 -0.180 0.000 0.756 285 E HN 0.382 nan 8.360 nan 0.000 0.477 286 Y N 0.839 121.115 120.300 -0.040 0.000 2.537 286 Y HA 0.319 4.868 4.550 -0.000 0.000 0.303 286 Y C 0.268 176.110 175.900 -0.097 0.000 1.176 286 Y CA -1.015 57.052 58.100 -0.055 0.000 1.273 286 Y CB 0.042 38.477 38.460 -0.041 0.000 1.110 286 Y HN -0.255 nan 8.280 nan 0.000 0.518 287 V N 0.302 120.216 119.914 -0.000 0.000 2.569 287 V HA 0.215 4.335 4.120 -0.000 0.000 0.301 287 V C 0.221 176.184 176.094 -0.218 0.000 1.044 287 V CA -0.987 61.241 62.300 -0.119 0.000 0.874 287 V CB 2.239 33.994 31.823 -0.114 0.000 1.002 287 V HN 0.116 nan 8.190 nan 0.000 0.424 288 D N 2.314 122.458 120.400 -0.427 0.000 2.137 288 D HA 0.031 4.671 4.640 -0.000 0.000 0.202 288 D C 0.569 176.581 176.300 -0.480 0.000 0.970 288 D CA 1.638 55.251 54.000 -0.645 0.000 0.837 288 D CB 0.948 40.783 40.800 -1.608 0.000 0.981 288 D HN 0.542 nan 8.370 nan 0.000 0.475 289 V N -1.768 117.896 119.914 -0.417 0.000 3.120 289 V HA 0.504 4.624 4.120 -0.000 0.000 0.303 289 V C -0.977 175.038 176.094 -0.133 0.000 1.238 289 V CA -1.103 61.079 62.300 -0.197 0.000 1.008 289 V CB 2.571 34.368 31.823 -0.043 0.000 1.064 289 V HN -0.139 nan 8.190 nan 0.000 0.434 290 I N 3.497 124.022 120.570 -0.075 0.000 2.378 290 I HA 0.503 4.673 4.170 -0.000 0.000 0.291 290 I C -0.554 175.562 176.117 -0.002 0.000 0.992 290 I CA -0.566 60.716 61.300 -0.029 0.000 1.154 290 I CB 1.847 39.865 38.000 0.031 0.000 1.315 290 I HN 0.538 nan 8.210 nan 0.000 0.448 291 I N 6.190 126.763 120.570 0.006 0.000 2.325 291 I HA 0.240 4.410 4.170 -0.000 0.000 0.291 291 I C 0.671 176.791 176.117 0.004 0.000 1.019 291 I CA -0.049 61.254 61.300 0.005 0.000 1.302 291 I CB 1.225 39.261 38.000 0.060 0.000 1.401 291 I HN 0.623 nan 8.210 nan 0.000 0.485 292 T N 0.703 115.217 114.554 -0.068 0.000 2.841 292 T HA 0.373 4.723 4.350 -0.000 0.000 0.276 292 T C 0.736 175.407 174.700 -0.048 0.000 1.003 292 T CA -0.679 61.386 62.100 -0.059 0.000 0.995 292 T CB 1.511 70.311 68.868 -0.112 0.000 1.260 292 T HN 0.491 nan 8.240 nan 0.000 0.581 293 E N -0.081 120.114 120.200 -0.009 0.000 2.204 293 E HA 0.065 4.415 4.350 -0.000 0.000 0.194 293 E C 1.999 178.696 176.600 0.162 0.000 0.989 293 E CA 0.749 57.214 56.400 0.108 0.000 0.824 293 E CB -0.199 29.529 29.700 0.048 0.000 0.756 293 E HN 0.497 nan 8.360 nan 0.000 0.477 294 R N -0.343 120.112 120.500 -0.074 0.000 2.280 294 R HA 0.334 4.673 4.340 -0.000 0.000 0.195 294 R C 0.433 176.398 176.300 -0.558 0.000 0.935 294 R CA 0.617 56.642 56.100 -0.126 0.000 1.033 294 R CB 0.882 31.112 30.300 -0.116 0.000 0.964 294 R HN 0.216 nan 8.270 nan 0.000 0.489 295 G N -0.474 107.677 108.800 -1.082 0.000 2.357 295 G HA2 0.002 3.962 3.960 -0.000 0.000 0.289 295 G HA3 0.002 3.962 3.960 -0.000 0.000 0.289 295 G C -1.347 173.118 174.900 -0.725 0.000 1.302 295 G CA -1.087 43.057 45.100 -1.593 0.000 0.936 295 G HN -0.021 nan 8.290 nan 0.000 0.513 296 I N 1.302 121.595 120.570 -0.462 0.000 2.365 296 I HA 0.611 4.781 4.170 -0.000 0.000 0.291 296 I C 0.538 176.578 176.117 -0.127 0.000 1.004 296 I CA -0.599 60.595 61.300 -0.177 0.000 1.311 296 I CB 1.116 39.097 38.000 -0.031 0.000 1.401 296 I HN 0.665 nan 8.210 nan 0.000 0.491 297 I N 4.939 125.450 120.570 -0.098 0.000 2.994 297 I HA 0.653 4.822 4.170 -0.000 0.000 0.306 297 I C -2.886 173.140 176.117 -0.151 0.000 1.195 297 I CA -2.398 58.834 61.300 -0.113 0.000 1.001 297 I CB 2.472 40.405 38.000 -0.113 0.000 1.244 297 I HN 0.191 nan 8.210 nan 0.000 0.437 298 P HA 0.314 nan 4.420 nan 0.000 0.278 298 P C -2.393 174.636 177.300 -0.452 0.000 1.238 298 P CA -1.515 61.311 63.100 -0.457 0.000 0.794 298 P CB 0.652 31.837 31.700 -0.858 0.000 0.955 299 P HA -0.194 nan 4.420 nan 0.000 0.216 299 P C 1.275 178.524 177.300 -0.085 0.000 1.154 299 P CA 1.800 64.810 63.100 -0.150 0.000 0.865 299 P CB -0.732 30.909 31.700 -0.099 0.000 0.789 300 Y N -2.183 118.125 120.300 0.013 0.000 2.632 300 Y HA 0.397 4.946 4.550 -0.000 0.000 0.301 300 Y C 1.750 177.677 175.900 0.045 0.000 1.172 300 Y CA -0.004 58.109 58.100 0.021 0.000 1.328 300 Y CB -1.531 36.933 38.460 0.007 0.000 1.016 300 Y HN -0.141 nan 8.280 nan 0.000 0.529 301 A N 0.386 123.160 122.820 -0.076 0.000 2.308 301 A HA 0.532 4.852 4.320 -0.000 0.000 0.217 301 A C 2.223 179.854 177.584 0.079 0.000 1.216 301 A CA 0.460 52.505 52.037 0.012 0.000 0.864 301 A CB -0.752 18.180 19.000 -0.114 0.000 0.902 301 A HN 0.529 nan 8.150 nan 0.000 0.499 302 A N 0.581 123.500 122.820 0.165 0.000 1.917 302 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 302 A C 2.002 179.729 177.584 0.239 0.000 1.182 302 A CA 1.720 53.969 52.037 0.353 0.000 0.633 302 A CB -0.564 18.631 19.000 0.324 0.000 0.819 302 A HN 0.660 nan 8.150 nan 0.000 0.448 303 I N -0.645 120.030 120.570 0.175 0.000 2.493 303 I HA -0.199 3.971 4.170 -0.000 0.000 0.254 303 I C 1.227 177.433 176.117 0.148 0.000 1.160 303 I CA 1.583 62.985 61.300 0.171 0.000 1.445 303 I CB -0.174 37.932 38.000 0.177 0.000 1.086 303 I HN 0.272 nan 8.210 nan 0.000 0.433 304 D N 0.682 121.138 120.400 0.093 0.000 2.183 304 D HA -0.101 4.539 4.640 -0.000 0.000 0.203 304 D C 2.242 178.535 176.300 -0.011 0.000 0.969 304 D CA 1.160 55.188 54.000 0.046 0.000 0.842 304 D CB 0.059 40.876 40.800 0.028 0.000 0.957 304 D HN 0.425 nan 8.370 nan 0.000 0.484 305 I N 0.683 121.211 120.570 -0.070 0.000 2.202 305 I HA -0.216 3.954 4.170 -0.000 0.000 0.242 305 I C 2.407 178.475 176.117 -0.082 0.000 1.091 305 I CA 0.626 61.804 61.300 -0.204 0.000 1.368 305 I CB -0.086 37.590 38.000 -0.540 0.000 1.058 305 I HN -0.051 nan 8.210 nan 0.000 0.410 306 L N 0.190 121.475 121.223 0.104 0.000 2.079 306 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 306 L C 2.840 179.877 176.870 0.280 0.000 1.081 306 L CA 1.311 56.343 54.840 0.319 0.000 0.752 306 L CB -0.575 41.632 42.059 0.246 0.000 0.896 306 L HN 0.233 nan 8.230 nan 0.000 0.433 307 R N -0.015 120.595 120.500 0.183 0.000 2.055 307 R HA -0.099 4.241 4.340 -0.000 0.000 0.228 307 R C 2.120 178.409 176.300 -0.019 0.000 1.143 307 R CA 1.293 57.456 56.100 0.105 0.000 0.945 307 R CB -0.502 29.848 30.300 0.083 0.000 0.841 307 R HN 0.452 nan 8.270 nan 0.000 0.429 308 E N 0.397 120.571 120.200 -0.043 0.000 2.072 308 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 308 E C 2.038 178.547 176.600 -0.150 0.000 0.985 308 E CA 0.808 57.161 56.400 -0.079 0.000 0.801 308 E CB 0.169 29.830 29.700 -0.065 0.000 0.750 308 E HN 0.255 nan 8.360 nan 0.000 0.452 309 E N 0.095 120.134 120.200 -0.268 0.000 2.014 309 E HA -0.082 4.268 4.350 -0.000 0.000 0.190 309 E C 1.715 178.028 176.600 -0.478 0.000 0.980 309 E CA 0.960 57.075 56.400 -0.476 0.000 0.807 309 E CB -0.125 28.971 29.700 -1.007 0.000 0.770 309 E HN 0.235 nan 8.360 nan 0.000 0.451 310 F N -0.218 119.781 119.950 0.081 0.000 2.765 310 F HA 0.282 4.809 4.527 -0.000 0.000 0.302 310 F C 1.611 177.310 175.800 -0.167 0.000 1.111 310 F CA 0.546 58.582 58.000 0.060 0.000 1.359 310 F CB -0.114 38.982 39.000 0.159 0.000 1.097 310 F HN 0.135 nan 8.300 nan 0.000 0.577 311 G N -0.136 108.475 108.800 -0.315 0.000 2.166 311 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.260 311 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.260 311 G C 0.256 175.060 174.900 -0.161 0.000 0.986 311 G CA 0.156 44.770 45.100 -0.811 0.000 0.683 311 G HN 0.457 nan 8.290 nan 0.000 0.527 312 W N 0.822 122.082 121.300 -0.066 0.000 2.158 312 W HA 0.552 5.212 4.660 -0.000 0.000 0.339 312 W C 0.168 176.686 176.519 -0.002 0.000 1.294 312 W CA 0.567 57.917 57.345 0.008 0.000 1.231 312 W CB 0.700 30.188 29.460 0.046 0.000 1.143 312 W HN 0.882 nan 8.180 nan 0.000 0.571 313 A N 5.889 127.982 122.820 -1.212 0.000 2.540 313 A HA 0.350 4.670 4.320 -0.000 0.000 0.297 313 A C -0.332 176.216 177.584 -1.727 0.000 1.056 313 A CA -0.676 50.588 52.037 -1.288 0.000 0.700 313 A CB 1.251 19.725 19.000 -0.876 0.000 1.280 313 A HN 0.951 nan 8.150 nan 0.000 0.398 314 L N 1.746 122.073 121.223 -1.492 0.000 2.046 314 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 314 L C 1.798 178.386 176.870 -0.470 0.000 1.077 314 L CA 2.042 56.413 54.840 -0.783 0.000 0.747 314 L CB -0.154 41.716 42.059 -0.315 0.000 0.896 314 L HN 0.687 nan 8.230 nan 0.000 0.432 315 K N -0.729 119.369 120.400 -0.504 0.000 2.525 315 K HA 0.006 4.326 4.320 -0.000 0.000 0.192 315 K C -0.471 176.030 176.600 -0.165 0.000 1.029 315 K CA 0.227 56.317 56.287 -0.328 0.000 1.029 315 K CB -0.176 32.115 32.500 -0.348 0.000 0.814 315 K HN 0.241 nan 8.250 nan 0.000 0.503 316 Y N 0.426 120.546 120.300 -0.301 0.000 2.567 316 Y HA 0.182 4.731 4.550 -0.000 0.000 0.333 316 Y C 1.133 176.888 175.900 -0.242 0.000 1.106 316 Y CA -2.093 55.861 58.100 -0.244 0.000 1.157 316 Y CB 0.594 38.906 38.460 -0.247 0.000 1.277 316 Y HN -0.139 nan 8.280 nan 0.000 0.490 317 T N -1.362 113.183 114.554 -0.016 0.000 2.874 317 T HA 0.316 4.666 4.350 -0.000 0.000 0.281 317 T C -0.070 174.502 174.700 -0.214 0.000 0.994 317 T CA -1.057 60.973 62.100 -0.116 0.000 1.015 317 T CB 0.866 69.665 68.868 -0.115 0.000 1.028 317 T HN 0.337 nan 8.240 nan 0.000 0.523 318 E N 2.391 122.351 120.200 -0.400 0.000 2.413 318 E HA 0.104 4.454 4.350 -0.000 0.000 0.263 318 E C -1.312 174.904 176.600 -0.639 0.000 1.015 318 E CA -2.137 53.823 56.400 -0.733 0.000 0.916 318 E CB 0.617 29.383 29.700 -1.557 0.000 0.947 318 E HN 0.502 nan 8.360 nan 0.000 0.440 319 P HA -0.138 nan 4.420 nan 0.000 0.227 319 P C 0.489 177.829 177.300 0.065 0.000 1.145 319 P CA 1.184 64.263 63.100 -0.034 0.000 0.769 319 P CB -0.147 31.666 31.700 0.189 0.000 0.769 320 W N -0.837 120.432 121.300 -0.053 0.000 2.846 320 W HA 0.520 5.180 4.660 -0.000 0.000 0.391 320 W C -0.015 176.419 176.519 -0.143 0.000 1.011 320 W CA -0.844 56.394 57.345 -0.179 0.000 1.832 320 W CB -0.649 28.670 29.460 -0.235 0.000 1.151 320 W HN -0.216 nan 8.180 nan 0.000 0.582 321 E N 1.693 121.744 120.200 -0.247 0.000 2.280 321 E HA 0.196 4.546 4.350 -0.000 0.000 0.261 321 E C 0.113 176.689 176.600 -0.039 0.000 1.088 321 E CA -0.456 55.863 56.400 -0.134 0.000 0.915 321 E CB 0.638 30.207 29.700 -0.218 0.000 1.141 321 E HN -0.071 nan 8.360 nan 0.000 0.433 322 D N 0.000 120.394 120.400 -0.010 0.000 6.856 322 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 322 D CA 0.000 54.009 54.000 0.015 0.000 0.868 322 D CB 0.000 40.811 40.800 0.019 0.000 0.688 322 D HN 0.000 nan 8.370 nan 0.000 0.683