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 2ts1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDLLAELQWR GLVNQTTDED GLRKLLNEER VTLYCGFDPT ADSLHIGHLA DATA SEQUENCE TILTMRRFQQ AGHRPIALVG GATGLIGDPS GKKSERTLNA KETVEAWSAR DATA SEQUENCE IKEQLGRFLD FEADGNPAKI KNNYDWIGPL DVITFLRDVG KHFSVNYMMA DATA SEQUENCE KESVQSRIET GISFTEFSYM MLQAYDFLRL YETEGCRLQI GGSDQWGNIT DATA SEQUENCE AGLELIRKTK GXXRAFGLTI PLVTKADGTK FGKTESGTIW LDKEKTSPYE DATA SEQUENCE FYQFWINTDD RDVIRYLKYF TFLSKEEIEA LEQELREAPE KRAAQKTLAE DATA SEQUENCE EVTKLVHGEE ALRQAIRIS 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 0.000 176.286 176.300 -0.023 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 nan 32.600 nan 0.000 1.302 2 D N 0.126 120.514 120.400 -0.021 0.000 2.216 2 D HA 0.155 5.023 4.640 0.380 0.000 0.208 2 D C 1.816 178.090 176.300 -0.044 0.000 0.960 2 D CA 1.628 55.610 54.000 -0.030 0.000 0.861 2 D CB 0.407 41.189 40.800 -0.030 0.000 0.985 2 D HN 0.496 nan 8.370 nan 0.000 0.493 3 L N 0.305 121.497 121.223 -0.052 0.000 1.989 3 L HA -0.105 4.463 4.340 0.380 0.000 0.211 3 L C 2.002 178.781 176.870 -0.151 0.000 1.071 3 L CA 1.530 56.300 54.840 -0.115 0.000 0.749 3 L CB -0.803 41.166 42.059 -0.150 0.000 0.890 3 L HN 0.158 nan 8.230 nan 0.000 0.431 4 L N -0.123 121.024 121.223 -0.127 0.000 2.079 4 L HA -0.118 4.450 4.340 0.380 0.000 0.210 4 L C 2.507 179.346 176.870 -0.053 0.000 1.081 4 L CA 2.001 56.779 54.840 -0.102 0.000 0.752 4 L CB -1.017 41.003 42.059 -0.064 0.000 0.896 4 L HN 0.384 nan 8.230 nan 0.000 0.433 5 A N -1.197 121.605 122.820 -0.031 0.000 1.969 5 A HA -0.227 4.321 4.320 0.380 0.000 0.218 5 A C 2.314 179.923 177.584 0.041 0.000 1.169 5 A CA 1.569 53.609 52.037 0.004 0.000 0.635 5 A CB -0.550 18.446 19.000 -0.007 0.000 0.810 5 A HN 0.595 nan 8.150 nan 0.000 0.445 6 E N 0.053 120.261 120.200 0.015 0.000 2.072 6 E HA -0.103 4.475 4.350 0.380 0.000 0.190 6 E C 1.847 178.507 176.600 0.100 0.000 0.982 6 E CA 0.774 57.221 56.400 0.077 0.000 0.803 6 E CB -0.213 29.501 29.700 0.022 0.000 0.755 6 E HN 0.609 nan 8.360 nan 0.000 0.453 7 L N 0.568 121.779 121.223 -0.020 0.000 2.083 7 L HA -0.193 4.375 4.340 0.380 0.000 0.209 7 L C 2.788 179.633 176.870 -0.041 0.000 1.083 7 L CA 1.241 56.040 54.840 -0.069 0.000 0.752 7 L CB -0.382 41.592 42.059 -0.142 0.000 0.899 7 L HN 0.236 nan 8.230 nan 0.000 0.433 8 Q N -0.427 119.374 119.800 0.002 0.000 2.016 8 Q HA -0.253 4.315 4.340 0.380 0.000 0.200 8 Q C 1.983 178.012 176.000 0.049 0.000 0.978 8 Q CA 2.057 57.867 55.803 0.012 0.000 0.833 8 Q CB -0.392 28.361 28.738 0.025 0.000 0.895 8 Q HN 0.470 nan 8.270 nan 0.000 0.427 9 W N 1.053 122.324 121.300 -0.049 0.000 2.325 9 W HA -0.202 4.686 4.660 0.380 0.000 0.299 9 W C 1.655 178.159 176.519 -0.024 0.000 1.215 9 W CA 1.823 59.146 57.345 -0.036 0.000 1.244 9 W CB -0.088 29.348 29.460 -0.041 0.000 1.140 9 W HN 0.043 nan 8.180 nan 0.000 0.523 10 R N -0.435 119.939 120.500 -0.209 0.000 2.189 10 R HA 0.082 4.650 4.340 0.380 0.000 0.218 10 R C 1.637 177.830 176.300 -0.179 0.000 1.074 10 R CA 1.053 56.938 56.100 -0.359 0.000 0.991 10 R CB -0.669 29.552 30.300 -0.131 0.000 0.883 10 R HN 0.307 nan 8.270 nan 0.000 0.457 11 G N 0.703 109.424 108.800 -0.133 0.000 2.142 11 G HA2 -0.221 3.967 3.960 0.380 0.000 0.225 11 G HA3 -0.221 3.967 3.960 0.380 0.000 0.225 11 G C 0.387 175.155 174.900 -0.219 0.000 1.015 11 G CA -0.185 44.876 45.100 -0.065 0.000 0.716 11 G HN 0.258 nan 8.290 nan 0.000 0.508 12 L N -0.251 120.808 121.223 -0.273 0.000 2.592 12 L HA 0.246 4.814 4.340 0.380 0.000 0.227 12 L C 0.636 177.388 176.870 -0.197 0.000 1.127 12 L CA 0.057 54.685 54.840 -0.353 0.000 0.884 12 L CB 0.542 42.402 42.059 -0.331 0.000 1.065 12 L HN 0.150 nan 8.230 nan 0.000 0.457 13 V N 0.066 119.900 119.914 -0.133 0.000 2.311 13 V HA 0.165 4.513 4.120 0.380 0.000 0.275 13 V C 0.551 176.595 176.094 -0.084 0.000 1.022 13 V CA -0.352 61.904 62.300 -0.073 0.000 0.830 13 V CB 1.253 33.052 31.823 -0.041 0.000 1.012 13 V HN 0.157 nan 8.190 nan 0.000 0.452 14 N N 4.104 122.754 118.700 -0.083 0.000 2.240 14 N HA 0.074 5.042 4.740 0.380 0.000 0.187 14 N C 0.509 175.935 175.510 -0.141 0.000 1.042 14 N CA 1.133 54.119 53.050 -0.107 0.000 0.861 14 N CB 0.449 38.874 38.487 -0.103 0.000 1.026 14 N HN 0.796 nan 8.380 nan 0.000 0.441 15 Q N -1.593 118.122 119.800 -0.142 0.000 2.501 15 Q HA 0.456 5.024 4.340 0.380 0.000 0.288 15 Q C -1.614 174.408 176.000 0.038 0.000 1.051 15 Q CA -0.751 54.913 55.803 -0.231 0.000 0.788 15 Q CB 2.507 30.779 28.738 -0.776 0.000 1.469 15 Q HN 0.041 nan 8.270 nan 0.000 0.416 16 T N -0.622 113.992 114.554 0.101 0.000 2.993 16 T HA 0.219 4.797 4.350 0.380 0.000 0.312 16 T C 0.718 175.690 174.700 0.453 0.000 1.115 16 T CA -0.043 62.244 62.100 0.312 0.000 1.027 16 T CB 1.291 70.255 68.868 0.161 0.000 1.116 16 T HN 0.774 nan 8.240 nan 0.000 0.464 17 T N 0.844 115.725 114.554 0.545 0.000 2.833 17 T HA 0.051 4.629 4.350 0.380 0.000 0.269 17 T C 0.441 175.347 174.700 0.344 0.000 1.054 17 T CA 1.467 63.840 62.100 0.456 0.000 1.135 17 T CB -0.132 68.885 68.868 0.249 0.000 0.869 17 T HN 0.638 nan 8.240 nan 0.000 0.466 18 D N -0.403 120.203 120.400 0.344 0.000 2.251 18 D HA 0.108 4.976 4.640 0.380 0.000 0.210 18 D C 0.324 176.727 176.300 0.173 0.000 1.304 18 D CA -0.468 53.694 54.000 0.270 0.000 0.912 18 D CB 0.622 41.619 40.800 0.328 0.000 1.553 18 D HN 0.119 nan 8.370 nan 0.000 0.526 19 E N 2.440 122.700 120.200 0.100 0.000 2.051 19 E HA -0.217 4.361 4.350 0.380 0.000 0.192 19 E C 1.487 178.074 176.600 -0.022 0.000 0.991 19 E CA 2.016 58.433 56.400 0.028 0.000 0.799 19 E CB 0.148 29.867 29.700 0.032 0.000 0.748 19 E HN 0.673 nan 8.360 nan 0.000 0.449 20 D N -0.462 119.945 120.400 0.011 0.000 2.144 20 D HA -0.072 4.795 4.640 0.380 0.000 0.200 20 D C 1.983 178.269 176.300 -0.023 0.000 0.978 20 D CA 1.273 55.272 54.000 -0.001 0.000 0.833 20 D CB -1.023 39.793 40.800 0.025 0.000 0.961 20 D HN 0.363 nan 8.370 nan 0.000 0.470 21 G N -0.200 108.606 108.800 0.011 0.000 2.408 21 G HA2 0.090 4.278 3.960 0.380 0.000 0.217 21 G HA3 0.090 4.278 3.960 0.380 0.000 0.217 21 G C 1.676 176.324 174.900 -0.420 0.000 1.150 21 G CA 1.096 46.216 45.100 0.034 0.000 0.776 21 G HN 0.489 nan 8.290 nan 0.000 0.542 22 L N 0.722 121.497 121.223 -0.746 0.000 2.072 22 L HA 0.201 4.769 4.340 0.380 0.000 0.205 22 L C 2.731 179.370 176.870 -0.385 0.000 1.079 22 L CA 1.975 56.236 54.840 -0.965 0.000 0.752 22 L CB -0.627 41.000 42.059 -0.720 0.000 0.906 22 L HN 0.271 nan 8.230 nan 0.000 0.436 23 R N -0.012 120.363 120.500 -0.209 0.000 2.083 23 R HA -0.266 4.302 4.340 0.380 0.000 0.237 23 R C 2.393 178.647 176.300 -0.077 0.000 1.137 23 R CA 2.147 58.184 56.100 -0.103 0.000 0.951 23 R CB -0.374 29.890 30.300 -0.060 0.000 0.851 23 R HN 0.417 nan 8.270 nan 0.000 0.434 24 K N 0.246 120.600 120.400 -0.076 0.000 1.987 24 K HA -0.224 4.324 4.320 0.380 0.000 0.216 24 K C 2.113 178.703 176.600 -0.018 0.000 1.051 24 K CA 1.993 58.261 56.287 -0.032 0.000 0.942 24 K CB -0.433 32.060 32.500 -0.013 0.000 0.722 24 K HN 0.228 nan 8.250 nan 0.000 0.444 25 L N 1.401 122.597 121.223 -0.045 0.000 2.042 25 L HA -0.151 4.417 4.340 0.380 0.000 0.210 25 L C 2.035 178.922 176.870 0.028 0.000 1.076 25 L CA 1.569 56.411 54.840 0.005 0.000 0.749 25 L CB -0.371 41.688 42.059 -0.000 0.000 0.893 25 L HN 0.330 nan 8.230 nan 0.000 0.432 26 L N -0.595 120.617 121.223 -0.018 0.000 2.046 26 L HA -0.245 4.323 4.340 0.380 0.000 0.208 26 L C 2.248 179.221 176.870 0.173 0.000 1.077 26 L CA 1.895 56.767 54.840 0.052 0.000 0.747 26 L CB -0.719 41.328 42.059 -0.020 0.000 0.896 26 L HN 0.449 nan 8.230 nan 0.000 0.432 27 N N -0.484 118.265 118.700 0.082 0.000 2.270 27 N HA -0.156 4.812 4.740 0.380 0.000 0.181 27 N C 1.355 176.904 175.510 0.065 0.000 1.016 27 N CA 0.943 54.032 53.050 0.066 0.000 0.870 27 N CB 0.098 38.603 38.487 0.029 0.000 0.979 27 N HN 0.467 nan 8.380 nan 0.000 0.431 28 E N 0.013 120.253 120.200 0.066 0.000 2.415 28 E HA 0.142 4.720 4.350 0.380 0.000 0.197 28 E C -0.108 176.534 176.600 0.070 0.000 1.007 28 E CA 0.402 56.836 56.400 0.057 0.000 0.890 28 E CB 0.591 30.321 29.700 0.049 0.000 0.891 28 E HN 0.301 nan 8.360 nan 0.000 0.496 29 E N -0.944 119.321 120.200 0.108 0.000 2.449 29 E HA 0.509 5.087 4.350 0.380 0.000 0.278 29 E C -0.724 175.984 176.600 0.180 0.000 0.992 29 E CA -0.747 55.719 56.400 0.111 0.000 0.807 29 E CB 1.403 31.164 29.700 0.103 0.000 1.350 29 E HN -0.023 nan 8.360 nan 0.000 0.462 30 R N 0.747 121.325 120.500 0.130 0.000 2.248 30 R HA 0.423 4.991 4.340 0.380 0.000 0.328 30 R C -0.378 176.073 176.300 0.251 0.000 1.067 30 R CA -0.298 55.905 56.100 0.171 0.000 0.924 30 R CB -0.209 30.123 30.300 0.055 0.000 1.013 30 R HN 0.244 nan 8.270 nan 0.000 0.454 31 V N 2.785 122.981 119.914 0.471 0.000 2.465 31 V HA 0.332 4.680 4.120 0.380 0.000 0.279 31 V C 0.626 176.813 176.094 0.155 0.000 1.045 31 V CA -0.453 61.968 62.300 0.201 0.000 0.938 31 V CB 1.953 33.764 31.823 -0.020 0.000 0.986 31 V HN 0.914 nan 8.190 nan 0.000 0.467 32 T N 7.314 121.923 114.554 0.091 0.000 2.728 32 T HA 0.588 5.166 4.350 0.380 0.000 0.296 32 T C -0.249 174.483 174.700 0.054 0.000 0.940 32 T CA -0.094 62.048 62.100 0.069 0.000 1.013 32 T CB 0.233 69.129 68.868 0.048 0.000 0.912 32 T HN 0.588 nan 8.240 nan 0.000 0.484 33 L N 2.302 123.531 121.223 0.009 0.000 2.309 33 L HA 0.989 5.557 4.340 0.380 0.000 0.261 33 L C -0.932 175.963 176.870 0.040 0.000 1.021 33 L CA -1.493 53.310 54.840 -0.062 0.000 0.823 33 L CB 1.693 43.548 42.059 -0.340 0.000 1.366 33 L HN 0.645 nan 8.230 nan 0.000 0.423 34 Y N -0.215 119.992 120.300 -0.155 0.000 2.644 34 Y HA 0.811 5.587 4.550 0.377 0.000 0.338 34 Y C -1.375 174.439 175.900 -0.142 0.000 1.119 34 Y CA -1.409 56.634 58.100 -0.095 0.000 1.060 34 Y CB 1.601 40.032 38.460 -0.048 0.000 1.294 34 Y HN 1.005 nan 8.280 nan 0.000 0.472 35 C N 2.139 121.325 119.300 -0.189 0.000 2.686 35 C HA 0.882 5.570 4.460 0.380 0.000 0.318 35 C C 0.150 174.994 174.990 -0.243 0.000 1.160 35 C CA 0.074 58.849 59.018 -0.405 0.000 1.396 35 C CB 0.743 28.326 27.740 -0.263 0.000 1.924 35 C HN 1.314 nan 8.230 nan 0.000 0.471 36 G N 3.342 111.915 108.800 -0.378 0.000 2.348 36 G HA2 0.725 4.913 3.960 0.380 0.000 0.312 36 G HA3 0.725 4.913 3.960 0.380 0.000 0.312 36 G C -1.349 173.285 174.900 -0.444 0.000 1.126 36 G CA -0.144 44.880 45.100 -0.128 0.000 0.865 36 G HN 0.598 nan 8.290 nan 0.000 0.474 37 F N 0.712 120.735 119.950 0.122 0.000 2.562 37 F HA 0.302 5.058 4.527 0.382 0.000 0.319 37 F C -0.519 175.339 175.800 0.097 0.000 1.154 37 F CA -0.957 57.093 58.000 0.084 0.000 0.931 37 F CB 2.589 41.595 39.000 0.010 0.000 1.198 37 F HN 0.223 nan 8.300 nan 0.000 0.444 38 D N 4.560 125.109 120.400 0.249 0.000 2.198 38 D HA 0.320 5.188 4.640 0.380 0.000 0.245 38 D C -2.473 173.955 176.300 0.213 0.000 1.079 38 D CA -1.789 52.346 54.000 0.224 0.000 0.854 38 D CB 1.510 42.440 40.800 0.216 0.000 1.148 38 D HN 0.101 nan 8.370 nan 0.000 0.456 39 P HA 0.132 nan 4.420 nan 0.000 0.274 39 P C 0.424 177.921 177.300 0.328 0.000 1.291 39 P CA -0.199 63.053 63.100 0.254 0.000 0.815 39 P CB 0.375 32.279 31.700 0.341 0.000 0.897 40 T N 0.118 114.764 114.554 0.153 0.000 3.040 40 T HA 0.650 5.228 4.350 0.380 0.000 0.266 40 T C 0.335 174.846 174.700 -0.316 0.000 1.005 40 T CA -0.050 62.123 62.100 0.121 0.000 0.906 40 T CB 0.130 69.087 68.868 0.148 0.000 1.082 40 T HN 0.406 nan 8.240 nan 0.000 0.531 41 A N 1.509 123.835 122.820 -0.824 0.000 2.540 41 A HA 0.554 5.102 4.320 0.380 0.000 0.291 41 A C -0.481 176.172 177.584 -1.552 0.000 1.083 41 A CA -0.030 51.165 52.037 -1.403 0.000 0.650 41 A CB 0.215 18.912 19.000 -0.504 0.000 1.292 41 A HN 0.148 nan 8.150 nan 0.000 0.435 42 D N 0.056 119.616 120.400 -1.401 0.000 2.328 42 D HA 0.243 5.111 4.640 0.380 0.000 0.226 42 D C 0.312 176.402 176.300 -0.350 0.000 1.066 42 D CA 0.988 54.531 54.000 -0.762 0.000 0.861 42 D CB 0.434 41.026 40.800 -0.346 0.000 0.912 42 D HN 0.580 nan 8.370 nan 0.000 0.521 43 S N -0.838 114.673 115.700 -0.315 0.000 2.547 43 S HA 0.450 5.148 4.470 0.380 0.000 0.270 43 S C -0.814 173.898 174.600 0.187 0.000 1.150 43 S CA -0.904 57.266 58.200 -0.051 0.000 0.850 43 S CB 0.813 63.968 63.200 -0.076 0.000 1.118 43 S HN 0.116 nan 8.310 nan 0.000 0.461 44 L N 3.117 124.409 121.223 0.114 0.000 2.479 44 L HA 0.541 5.109 4.340 0.380 0.000 0.248 44 L C 0.306 177.379 176.870 0.338 0.000 1.205 44 L CA -0.382 54.452 54.840 -0.010 0.000 0.817 44 L CB 0.499 42.411 42.059 -0.244 0.000 1.162 44 L HN 0.963 nan 8.230 nan 0.000 0.486 45 H N -2.116 117.255 119.070 0.501 0.000 2.959 45 H HA 0.298 5.081 4.556 0.379 0.000 0.296 45 H C 0.476 175.899 175.328 0.159 0.000 1.421 45 H CA -0.820 55.311 56.048 0.137 0.000 1.206 45 H CB 0.385 29.904 29.762 -0.405 0.000 1.891 45 H HN 0.473 nan 8.280 nan 0.000 0.573 46 I N -1.902 118.808 120.570 0.234 0.000 2.850 46 I HA 0.094 4.492 4.170 0.380 0.000 0.266 46 I C 1.682 177.996 176.117 0.329 0.000 1.257 46 I CA 1.445 62.879 61.300 0.223 0.000 1.465 46 I CB -0.536 37.440 38.000 -0.039 0.000 1.091 46 I HN 0.682 nan 8.210 nan 0.000 0.467 47 G N 0.650 109.651 108.800 0.335 0.000 2.484 47 G HA2 -0.131 4.057 3.960 0.380 0.000 0.218 47 G HA3 -0.131 4.057 3.960 0.380 0.000 0.218 47 G C 1.400 176.257 174.900 -0.071 0.000 1.130 47 G CA 0.446 45.658 45.100 0.188 0.000 0.784 47 G HN 0.582 nan 8.290 nan 0.000 0.543 48 H N -0.422 118.661 119.070 0.021 0.000 2.553 48 H HA 0.260 5.043 4.556 0.379 0.000 0.265 48 H C 2.326 177.717 175.328 0.104 0.000 0.964 48 H CA -0.234 55.858 56.048 0.072 0.000 1.156 48 H CB 0.397 30.172 29.762 0.022 0.000 1.411 48 H HN 0.252 nan 8.280 nan 0.000 0.558 49 L N 0.575 121.944 121.223 0.243 0.000 2.083 49 L HA -0.143 4.425 4.340 0.380 0.000 0.209 49 L C 2.719 179.729 176.870 0.233 0.000 1.083 49 L CA 0.965 55.926 54.840 0.202 0.000 0.752 49 L CB -0.282 41.967 42.059 0.317 0.000 0.899 49 L HN 0.235 nan 8.230 nan 0.000 0.433 50 A N 0.068 123.041 122.820 0.253 0.000 1.858 50 A HA -0.246 4.302 4.320 0.380 0.000 0.216 50 A C 2.410 179.994 177.584 0.001 0.000 1.190 50 A CA 2.413 54.455 52.037 0.009 0.000 0.617 50 A CB -1.057 17.847 19.000 -0.159 0.000 0.827 50 A HN 0.526 nan 8.150 nan 0.000 0.443 51 T N -1.250 113.341 114.554 0.061 0.000 2.746 51 T HA -0.110 4.468 4.350 0.380 0.000 0.267 51 T C 1.857 176.657 174.700 0.166 0.000 1.039 51 T CA 1.457 63.607 62.100 0.084 0.000 1.142 51 T CB -0.675 68.224 68.868 0.052 0.000 0.866 51 T HN 0.343 nan 8.240 nan 0.000 0.444 52 I N 1.188 121.874 120.570 0.193 0.000 2.127 52 I HA -0.139 4.259 4.170 0.380 0.000 0.241 52 I C 2.658 178.834 176.117 0.098 0.000 1.075 52 I CA 1.598 62.956 61.300 0.095 0.000 1.334 52 I CB -0.477 37.384 38.000 -0.231 0.000 1.040 52 I HN 0.246 nan 8.210 nan 0.000 0.405 53 L N -0.057 121.225 121.223 0.097 0.000 2.141 53 L HA -0.150 4.418 4.340 0.380 0.000 0.209 53 L C 2.581 179.586 176.870 0.225 0.000 1.094 53 L CA 1.230 56.212 54.840 0.237 0.000 0.763 53 L CB -0.944 41.257 42.059 0.236 0.000 0.908 53 L HN 0.285 nan 8.230 nan 0.000 0.437 54 T N -0.302 114.327 114.554 0.126 0.000 2.788 54 T HA -0.171 4.407 4.350 0.380 0.000 0.268 54 T C 1.999 176.886 174.700 0.312 0.000 1.044 54 T CA 1.221 63.409 62.100 0.147 0.000 1.139 54 T CB -0.125 68.800 68.868 0.094 0.000 0.867 54 T HN 0.224 nan 8.240 nan 0.000 0.454 55 M N 0.584 120.344 119.600 0.265 0.000 2.080 55 M HA -0.127 4.581 4.480 0.380 0.000 0.260 55 M C 2.594 179.073 176.300 0.298 0.000 1.068 55 M CA 1.576 57.033 55.300 0.261 0.000 1.109 55 M CB -0.453 32.267 32.600 0.200 0.000 1.342 55 M HN 0.130 nan 8.290 nan 0.000 0.405 56 R N 0.442 121.118 120.500 0.292 0.000 2.091 56 R HA -0.150 4.418 4.340 0.380 0.000 0.238 56 R C 2.214 178.720 176.300 0.342 0.000 1.136 56 R CA 1.655 57.931 56.100 0.294 0.000 0.959 56 R CB -0.056 30.462 30.300 0.364 0.000 0.856 56 R HN 0.330 nan 8.270 nan 0.000 0.437 57 R N -0.879 119.862 120.500 0.402 0.000 2.096 57 R HA -0.121 4.447 4.340 0.380 0.000 0.235 57 R C 2.217 178.640 176.300 0.204 0.000 1.127 57 R CA 1.601 57.883 56.100 0.304 0.000 0.968 57 R CB -0.363 29.990 30.300 0.088 0.000 0.861 57 R HN 0.234 nan 8.270 nan 0.000 0.440 58 F N 1.208 121.252 119.950 0.156 0.000 2.113 58 F HA -0.181 4.574 4.527 0.381 0.000 0.297 58 F C 2.892 178.806 175.800 0.191 0.000 1.103 58 F CA 1.397 59.502 58.000 0.175 0.000 1.248 58 F CB -0.308 38.762 39.000 0.116 0.000 0.999 58 F HN 0.053 nan 8.300 nan 0.000 0.475 59 Q N 0.213 120.199 119.800 0.310 0.000 2.124 59 Q HA -0.257 4.311 4.340 0.380 0.000 0.202 59 Q C 2.093 178.158 176.000 0.109 0.000 0.977 59 Q CA 1.639 57.546 55.803 0.174 0.000 0.850 59 Q CB -0.131 28.671 28.738 0.106 0.000 0.901 59 Q HN 0.522 nan 8.270 nan 0.000 0.429 60 Q N -0.819 119.054 119.800 0.121 0.000 2.226 60 Q HA -0.101 4.467 4.340 0.380 0.000 0.204 60 Q C 1.548 177.580 176.000 0.053 0.000 0.975 60 Q CA 1.101 56.952 55.803 0.080 0.000 0.866 60 Q CB 0.004 28.814 28.738 0.120 0.000 0.915 60 Q HN 0.358 nan 8.270 nan 0.000 0.440 61 A N -0.144 122.717 122.820 0.068 0.000 2.278 61 A HA 0.344 4.892 4.320 0.380 0.000 0.212 61 A C 1.366 178.872 177.584 -0.130 0.000 1.213 61 A CA 0.709 52.760 52.037 0.023 0.000 0.840 61 A CB -0.119 18.935 19.000 0.090 0.000 0.866 61 A HN 0.443 nan 8.150 nan 0.000 0.489 62 G N -1.275 107.447 108.800 -0.131 0.000 2.159 62 G HA2 -0.177 4.011 3.960 0.380 0.000 0.227 62 G HA3 -0.177 4.011 3.960 0.380 0.000 0.227 62 G C 0.060 174.762 174.900 -0.331 0.000 0.986 62 G CA 0.176 45.130 45.100 -0.242 0.000 0.651 62 G HN 0.684 nan 8.290 nan 0.000 0.523 63 H N -0.382 118.751 119.070 0.106 0.000 2.544 63 H HA 0.576 5.360 4.556 0.381 0.000 0.342 63 H C 0.265 175.638 175.328 0.076 0.000 1.185 63 H CA -0.502 55.611 56.048 0.109 0.000 1.264 63 H CB 1.199 31.067 29.762 0.176 0.000 1.607 63 H HN 0.194 nan 8.280 nan 0.000 0.550 64 R N 2.393 123.009 120.500 0.195 0.000 2.215 64 R HA 0.247 4.815 4.340 0.380 0.000 0.336 64 R C -2.744 173.601 176.300 0.074 0.000 0.996 64 R CA -1.717 54.438 56.100 0.092 0.000 0.847 64 R CB 0.764 31.100 30.300 0.060 0.000 1.127 64 R HN 0.388 nan 8.270 nan 0.000 0.465 65 P HA 0.279 nan 4.420 nan 0.000 0.294 65 P C -0.771 176.566 177.300 0.061 0.000 1.294 65 P CA -0.352 62.780 63.100 0.053 0.000 0.827 65 P CB 1.477 33.215 31.700 0.063 0.000 0.992 66 I N 2.216 122.858 120.570 0.119 0.000 2.389 66 I HA 0.486 4.884 4.170 0.380 0.000 0.288 66 I C 0.250 176.520 176.117 0.255 0.000 0.999 66 I CA -0.906 60.495 61.300 0.169 0.000 1.129 66 I CB 1.844 39.941 38.000 0.161 0.000 1.288 66 I HN 0.292 nan 8.210 nan 0.000 0.444 67 A N 7.237 130.213 122.820 0.260 0.000 2.252 67 A HA 0.630 5.178 4.320 0.380 0.000 0.309 67 A C -0.816 176.987 177.584 0.366 0.000 1.285 67 A CA -0.385 51.870 52.037 0.363 0.000 0.900 67 A CB 0.556 19.713 19.000 0.262 0.000 1.157 67 A HN 0.676 nan 8.150 nan 0.000 0.536 68 L N 4.484 125.978 121.223 0.451 0.000 2.265 68 L HA 0.492 5.060 4.340 0.380 0.000 0.289 68 L C -0.573 176.512 176.870 0.359 0.000 1.033 68 L CA -0.192 54.870 54.840 0.369 0.000 0.814 68 L CB 1.427 43.726 42.059 0.401 0.000 1.203 68 L HN 0.412 nan 8.230 nan 0.000 0.423 69 V N 5.117 125.180 119.914 0.249 0.000 2.432 69 V HA 0.247 4.594 4.120 0.380 0.000 0.271 69 V C 1.333 177.513 176.094 0.144 0.000 1.046 69 V CA -0.009 62.414 62.300 0.205 0.000 0.945 69 V CB 1.028 32.935 31.823 0.140 0.000 0.992 69 V HN 0.936 nan 8.190 nan 0.000 0.471 70 G N 3.871 112.774 108.800 0.171 0.000 3.266 70 G HA2 0.130 4.318 3.960 0.380 0.000 0.238 70 G HA3 0.130 4.318 3.960 0.380 0.000 0.238 70 G C 1.246 176.214 174.900 0.112 0.000 1.076 70 G CA 0.352 45.536 45.100 0.140 0.000 1.804 70 G HN 0.968 nan 8.290 nan 0.000 0.600 71 G N 0.875 109.719 108.800 0.073 0.000 2.469 71 G HA2 -0.109 4.079 3.960 0.380 0.000 0.219 71 G HA3 -0.109 4.079 3.960 0.380 0.000 0.219 71 G C 1.809 176.793 174.900 0.140 0.000 1.150 71 G CA 1.479 46.620 45.100 0.069 0.000 0.763 71 G HN 0.640 nan 8.290 nan 0.000 0.561 72 A N 0.472 123.376 122.820 0.140 0.000 1.850 72 A HA 0.092 4.640 4.320 0.380 0.000 0.212 72 A C 2.649 180.272 177.584 0.066 0.000 1.208 72 A CA 2.424 54.538 52.037 0.128 0.000 0.609 72 A CB -1.018 17.932 19.000 -0.084 0.000 0.860 72 A HN 0.497 nan 8.150 nan 0.000 0.448 73 T N -2.207 112.373 114.554 0.043 0.000 2.881 73 T HA 0.004 4.582 4.350 0.380 0.000 0.270 73 T C 1.767 176.621 174.700 0.257 0.000 1.068 73 T CA 1.399 63.563 62.100 0.108 0.000 1.131 73 T CB -0.771 68.134 68.868 0.061 0.000 0.871 73 T HN 0.436 nan 8.240 nan 0.000 0.479 74 G N 1.031 109.951 108.800 0.200 0.000 2.559 74 G HA2 0.058 4.246 3.960 0.380 0.000 0.216 74 G HA3 0.058 4.246 3.960 0.380 0.000 0.216 74 G C 1.328 176.326 174.900 0.163 0.000 1.126 74 G CA 0.162 45.383 45.100 0.202 0.000 0.778 74 G HN 0.540 nan 8.290 nan 0.000 0.543 75 L N -0.015 121.286 121.223 0.129 0.000 2.591 75 L HA 0.214 4.782 4.340 0.380 0.000 0.228 75 L C 1.734 178.660 176.870 0.093 0.000 1.133 75 L CA -0.112 54.783 54.840 0.091 0.000 0.880 75 L CB 0.051 42.160 42.059 0.082 0.000 1.033 75 L HN 0.143 nan 8.230 nan 0.000 0.450 76 I N -1.024 119.628 120.570 0.136 0.000 3.570 76 I HA 0.316 4.714 4.170 0.380 0.000 0.270 76 I C 0.984 177.199 176.117 0.164 0.000 1.162 76 I CA 0.799 62.186 61.300 0.145 0.000 1.413 76 I CB -0.687 37.409 38.000 0.160 0.000 1.437 76 I HN 0.099 nan 8.210 nan 0.000 0.457 77 G N 2.861 111.789 108.800 0.213 0.000 3.172 77 G HA2 -0.158 4.030 3.960 0.380 0.000 0.686 77 G HA3 -0.158 4.030 3.960 0.380 0.000 0.686 77 G C -0.649 174.074 174.900 -0.295 0.000 1.009 77 G CA -0.493 44.625 45.100 0.029 0.000 0.787 77 G HN 0.251 nan 8.290 nan 0.000 0.559 78 D N 3.250 123.205 120.400 -0.742 0.000 2.325 78 D HA 0.431 5.299 4.640 0.380 0.000 0.251 78 D C -0.066 175.989 176.300 -0.408 0.000 1.196 78 D CA -1.988 51.366 54.000 -1.077 0.000 0.866 78 D CB 1.331 41.448 40.800 -1.138 0.000 1.101 78 D HN 0.151 nan 8.370 nan 0.000 0.476 79 P HA -0.042 nan 4.420 nan 0.000 0.233 79 P C 0.045 177.295 177.300 -0.083 0.000 1.167 79 P CA -0.032 63.005 63.100 -0.105 0.000 0.770 79 P CB 0.257 31.934 31.700 -0.038 0.000 0.837 80 S N 0.396 116.025 115.700 -0.119 0.000 2.596 80 S HA 0.279 4.977 4.470 0.380 0.000 0.298 80 S C 1.635 176.207 174.600 -0.046 0.000 1.255 80 S CA 1.001 59.163 58.200 -0.064 0.000 1.083 80 S CB -0.870 62.290 63.200 -0.065 0.000 0.837 80 S HN 0.488 nan 8.310 nan 0.000 0.499 81 G N 3.562 112.350 108.800 -0.019 0.000 2.168 81 G HA2 -0.263 3.925 3.960 0.380 0.000 0.263 81 G HA3 -0.263 3.925 3.960 0.380 0.000 0.263 81 G C -0.211 174.680 174.900 -0.014 0.000 0.977 81 G CA 0.254 45.346 45.100 -0.013 0.000 0.659 81 G HN 0.613 nan 8.290 nan 0.000 0.533 82 K N -0.039 120.351 120.400 -0.018 0.000 2.307 82 K HA 0.449 4.997 4.320 0.380 0.000 0.263 82 K C 0.891 177.488 176.600 -0.005 0.000 0.973 82 K CA -0.755 55.524 56.287 -0.013 0.000 0.846 82 K CB 1.587 34.073 32.500 -0.022 0.000 1.100 82 K HN 0.121 nan 8.250 nan 0.000 0.438 83 K N 0.492 120.891 120.400 -0.000 0.000 2.305 83 K HA 0.065 4.612 4.320 0.380 0.000 0.199 83 K C 0.338 176.943 176.600 0.008 0.000 1.047 83 K CA 0.498 56.787 56.287 0.004 0.000 0.976 83 K CB 0.378 32.880 32.500 0.003 0.000 0.765 83 K HN 0.264 nan 8.250 nan 0.000 0.474 84 S N 0.623 116.327 115.700 0.008 0.000 2.548 84 S HA 0.164 4.862 4.470 0.380 0.000 0.286 84 S C -1.028 173.581 174.600 0.015 0.000 1.098 84 S CA -0.888 57.319 58.200 0.013 0.000 0.930 84 S CB 2.154 65.362 63.200 0.014 0.000 1.070 84 S HN 0.134 nan 8.310 nan 0.000 0.480 85 E N 1.460 121.673 120.200 0.022 0.000 2.442 85 E HA 0.394 4.972 4.350 0.380 0.000 0.262 85 E C 0.371 176.989 176.600 0.029 0.000 1.004 85 E CA 0.246 56.663 56.400 0.028 0.000 0.928 85 E CB 0.397 30.117 29.700 0.034 0.000 0.937 85 E HN 0.613 nan 8.360 nan 0.000 0.446 86 R N 1.964 122.483 120.500 0.032 0.000 2.691 86 R HA 0.594 5.162 4.340 0.380 0.000 0.259 86 R C 0.129 176.460 176.300 0.051 0.000 1.048 86 R CA -0.115 56.010 56.100 0.042 0.000 1.086 86 R CB 0.094 30.421 30.300 0.044 0.000 1.166 86 R HN 0.801 nan 8.270 nan 0.000 0.526 87 T N -0.484 114.106 114.554 0.060 0.000 2.909 87 T HA 0.578 5.156 4.350 0.380 0.000 0.286 87 T C 0.355 175.097 174.700 0.070 0.000 1.002 87 T CA -0.654 61.482 62.100 0.060 0.000 1.074 87 T CB 0.593 69.495 68.868 0.058 0.000 0.984 87 T HN 0.417 nan 8.240 nan 0.000 0.495 88 L N 2.919 124.177 121.223 0.057 0.000 2.360 88 L HA 0.286 4.854 4.340 0.380 0.000 0.276 88 L C 0.643 177.538 176.870 0.042 0.000 1.121 88 L CA -0.486 54.386 54.840 0.054 0.000 0.845 88 L CB 0.207 42.292 42.059 0.043 0.000 1.143 88 L HN 0.774 nan 8.230 nan 0.000 0.452 89 N N 1.321 120.046 118.700 0.042 0.000 2.476 89 N HA 0.564 5.532 4.740 0.380 0.000 0.275 89 N C -0.350 175.122 175.510 -0.063 0.000 1.190 89 N CA -0.617 52.425 53.050 -0.013 0.000 0.977 89 N CB 1.148 39.626 38.487 -0.016 0.000 1.200 89 N HN 0.676 nan 8.380 nan 0.000 0.515 90 A N 0.042 122.783 122.820 -0.132 0.000 2.286 90 A HA 0.203 4.751 4.320 0.380 0.000 0.286 90 A C 1.160 178.651 177.584 -0.156 0.000 1.097 90 A CA -0.685 51.279 52.037 -0.121 0.000 0.821 90 A CB 0.532 19.455 19.000 -0.129 0.000 1.076 90 A HN 0.601 nan 8.150 nan 0.000 0.490 91 K N 0.700 121.026 120.400 -0.123 0.000 2.113 91 K HA -0.131 4.417 4.320 0.380 0.000 0.208 91 K C 2.376 178.857 176.600 -0.198 0.000 1.047 91 K CA 2.213 58.413 56.287 -0.146 0.000 0.928 91 K CB -1.405 31.021 32.500 -0.124 0.000 0.716 91 K HN 0.998 nan 8.250 nan 0.000 0.446 92 E N 1.093 121.180 120.200 -0.190 0.000 2.077 92 E HA -0.187 4.391 4.350 0.380 0.000 0.193 92 E C 2.233 178.655 176.600 -0.297 0.000 0.989 92 E CA 1.946 58.225 56.400 -0.202 0.000 0.800 92 E CB -1.584 28.021 29.700 -0.159 0.000 0.746 92 E HN 0.651 nan 8.360 nan 0.000 0.452 93 T N 0.451 114.770 114.554 -0.392 0.000 2.643 93 T HA -0.133 4.445 4.350 0.380 0.000 0.264 93 T C 2.221 176.405 174.700 -0.860 0.000 1.045 93 T CA 1.741 63.399 62.100 -0.736 0.000 1.155 93 T CB -0.487 67.881 68.868 -0.833 0.000 0.863 93 T HN 0.258 nan 8.240 nan 0.000 0.420 94 V N 1.474 121.066 119.914 -0.536 0.000 2.282 94 V HA -0.229 4.119 4.120 0.380 0.000 0.249 94 V C 2.548 178.571 176.094 -0.118 0.000 1.057 94 V CA 2.082 64.256 62.300 -0.210 0.000 1.032 94 V CB -0.666 31.110 31.823 -0.078 0.000 0.645 94 V HN 0.540 nan 8.190 nan 0.000 0.447 95 E N -0.070 120.016 120.200 -0.191 0.000 2.085 95 E HA -0.244 4.334 4.350 0.380 0.000 0.194 95 E C 2.201 178.742 176.600 -0.099 0.000 0.994 95 E CA 1.466 57.769 56.400 -0.161 0.000 0.801 95 E CB -0.246 29.333 29.700 -0.202 0.000 0.743 95 E HN 0.600 nan 8.360 nan 0.000 0.453 96 A N 0.223 122.963 122.820 -0.134 0.000 1.929 96 A HA -0.137 4.411 4.320 0.380 0.000 0.216 96 A C 1.713 179.361 177.584 0.108 0.000 1.176 96 A CA 0.976 52.978 52.037 -0.057 0.000 0.628 96 A CB -0.773 18.144 19.000 -0.139 0.000 0.816 96 A HN 0.436 nan 8.150 nan 0.000 0.444 97 W N 0.761 122.041 121.300 -0.033 0.000 2.402 97 W HA -0.011 4.876 4.660 0.377 0.000 0.286 97 W C 2.580 179.089 176.519 -0.016 0.000 1.221 97 W CA 0.719 58.051 57.345 -0.022 0.000 1.257 97 W CB -1.345 28.112 29.460 -0.004 0.000 1.120 97 W HN 0.328 nan 8.180 nan 0.000 0.551 98 S N 0.575 116.404 115.700 0.216 0.000 2.370 98 S HA -0.168 4.530 4.470 0.380 0.000 0.226 98 S C 2.094 176.740 174.600 0.077 0.000 1.033 98 S CA 1.709 59.982 58.200 0.121 0.000 1.011 98 S CB -0.711 62.525 63.200 0.061 0.000 0.852 98 S HN 0.218 nan 8.310 nan 0.000 0.457 99 A N 2.060 124.916 122.820 0.060 0.000 1.940 99 A HA -0.137 4.411 4.320 0.380 0.000 0.219 99 A C 2.184 179.786 177.584 0.030 0.000 1.176 99 A CA 1.141 53.198 52.037 0.033 0.000 0.631 99 A CB -0.348 18.664 19.000 0.020 0.000 0.814 99 A HN 0.380 nan 8.150 nan 0.000 0.446 100 R N -0.629 119.899 120.500 0.047 0.000 2.062 100 R HA 0.120 4.688 4.340 0.380 0.000 0.226 100 R C 2.066 178.371 176.300 0.009 0.000 1.125 100 R CA 1.127 57.243 56.100 0.026 0.000 0.966 100 R CB -0.667 29.653 30.300 0.034 0.000 0.861 100 R HN 0.536 nan 8.270 nan 0.000 0.433 101 I N 1.618 122.198 120.570 0.016 0.000 2.208 101 I HA -0.310 4.088 4.170 0.380 0.000 0.245 101 I C 2.776 178.881 176.117 -0.021 0.000 1.097 101 I CA 1.370 62.658 61.300 -0.019 0.000 1.363 101 I CB -0.304 37.695 38.000 -0.001 0.000 1.051 101 I HN 0.202 nan 8.210 nan 0.000 0.413 102 K N 1.209 121.616 120.400 0.011 0.000 2.044 102 K HA -0.273 4.275 4.320 0.380 0.000 0.210 102 K C 2.230 178.832 176.600 0.002 0.000 1.049 102 K CA 2.294 58.592 56.287 0.018 0.000 0.927 102 K CB -0.155 32.361 32.500 0.027 0.000 0.713 102 K HN 0.381 nan 8.250 nan 0.000 0.443 103 E N 1.250 121.445 120.200 -0.010 0.000 2.031 103 E HA -0.258 4.320 4.350 0.380 0.000 0.193 103 E C 1.864 178.451 176.600 -0.022 0.000 0.994 103 E CA 1.851 58.235 56.400 -0.027 0.000 0.800 103 E CB -0.889 28.793 29.700 -0.030 0.000 0.752 103 E HN 0.719 nan 8.360 nan 0.000 0.447 104 Q N -0.085 119.712 119.800 -0.004 0.000 2.170 104 Q HA 0.032 4.600 4.340 0.380 0.000 0.203 104 Q C 2.522 178.591 176.000 0.115 0.000 0.976 104 Q CA 1.264 57.089 55.803 0.036 0.000 0.858 104 Q CB -0.272 28.519 28.738 0.089 0.000 0.907 104 Q HN 0.525 nan 8.270 nan 0.000 0.433 105 L N 0.322 121.576 121.223 0.052 0.000 1.994 105 L HA -0.131 4.437 4.340 0.380 0.000 0.208 105 L C 2.494 179.486 176.870 0.204 0.000 1.071 105 L CA 1.282 56.171 54.840 0.083 0.000 0.745 105 L CB -1.025 40.981 42.059 -0.090 0.000 0.892 105 L HN 0.363 nan 8.230 nan 0.000 0.431 106 G N -0.212 108.685 108.800 0.162 0.000 2.549 106 G HA2 -0.271 3.917 3.960 0.380 0.000 0.222 106 G HA3 -0.271 3.917 3.960 0.380 0.000 0.222 106 G C 1.657 176.649 174.900 0.152 0.000 1.100 106 G CA 0.673 45.921 45.100 0.245 0.000 0.739 106 G HN 0.369 nan 8.290 nan 0.000 0.577 107 R N -0.680 119.774 120.500 -0.077 0.000 2.075 107 R HA 0.013 4.581 4.340 0.380 0.000 0.232 107 R C 2.054 178.136 176.300 -0.364 0.000 1.126 107 R CA 1.221 57.111 56.100 -0.350 0.000 0.963 107 R CB -0.426 29.376 30.300 -0.830 0.000 0.858 107 R HN 0.455 nan 8.270 nan 0.000 0.435 108 F N 0.743 120.719 119.950 0.044 0.000 2.710 108 F HA 0.157 4.913 4.527 0.381 0.000 0.298 108 F C 0.914 176.734 175.800 0.034 0.000 1.137 108 F CA 0.326 58.347 58.000 0.036 0.000 1.444 108 F CB 0.038 39.064 39.000 0.043 0.000 1.111 108 F HN -0.149 nan 8.300 nan 0.000 0.580 109 L N -0.567 120.761 121.223 0.175 0.000 2.319 109 L HA 0.415 4.983 4.340 0.380 0.000 0.267 109 L C -0.789 176.056 176.870 -0.043 0.000 1.011 109 L CA -1.190 53.665 54.840 0.024 0.000 0.818 109 L CB 1.373 43.377 42.059 -0.092 0.000 1.316 109 L HN -0.289 nan 8.230 nan 0.000 0.432 110 D N -0.187 120.115 120.400 -0.164 0.000 2.274 110 D HA 0.305 5.173 4.640 0.380 0.000 0.239 110 D C -0.151 175.952 176.300 -0.328 0.000 1.104 110 D CA 0.014 53.942 54.000 -0.120 0.000 0.840 110 D CB 0.962 41.730 40.800 -0.053 0.000 1.100 110 D HN 0.269 nan 8.370 nan 0.000 0.477 111 F N 1.653 121.614 119.950 0.019 0.000 2.720 111 F HA 0.231 4.986 4.527 0.379 0.000 0.301 111 F C 2.401 178.209 175.800 0.014 0.000 1.103 111 F CA 0.419 58.431 58.000 0.019 0.000 1.291 111 F CB 0.214 39.222 39.000 0.014 0.000 1.086 111 F HN 0.528 nan 8.300 nan 0.000 0.592 112 E N 1.245 121.530 120.200 0.141 0.000 2.276 112 E HA 0.424 5.002 4.350 0.380 0.000 0.193 112 E C 1.304 177.932 176.600 0.046 0.000 0.983 112 E CA 0.509 56.962 56.400 0.087 0.000 0.861 112 E CB -0.649 29.090 29.700 0.064 0.000 0.817 112 E HN 0.241 nan 8.360 nan 0.000 0.485 113 A N 1.362 124.196 122.820 0.024 0.000 2.561 113 A HA 0.367 4.915 4.320 0.380 0.000 0.234 113 A C 0.056 177.646 177.584 0.010 0.000 1.055 113 A CA 0.709 52.749 52.037 0.006 0.000 0.756 113 A CB -0.141 18.851 19.000 -0.015 0.000 0.986 113 A HN 0.467 nan 8.150 nan 0.000 0.505 114 D N 0.840 121.245 120.400 0.008 0.000 2.256 114 D HA 0.536 5.404 4.640 0.380 0.000 0.240 114 D C 0.906 177.208 176.300 0.003 0.000 1.062 114 D CA 0.640 54.646 54.000 0.010 0.000 0.832 114 D CB 0.845 41.652 40.800 0.012 0.000 1.135 114 D HN 1.033 nan 8.370 nan 0.000 0.484 115 G N 4.175 112.978 108.800 0.004 0.000 2.784 115 G HA2 -0.244 3.944 3.960 0.380 0.000 0.204 115 G HA3 -0.244 3.944 3.960 0.380 0.000 0.204 115 G C 0.361 175.261 174.900 -0.001 0.000 1.300 115 G CA 0.108 45.208 45.100 -0.000 0.000 0.863 115 G HN 0.857 nan 8.290 nan 0.000 0.541 116 N N 1.550 120.246 118.700 -0.007 0.000 2.553 116 N HA 0.321 5.289 4.740 0.380 0.000 0.298 116 N C -2.897 172.596 175.510 -0.028 0.000 1.596 116 N CA -1.030 52.016 53.050 -0.006 0.000 0.910 116 N CB 1.387 39.873 38.487 -0.003 0.000 1.336 116 N HN 0.446 nan 8.380 nan 0.000 0.497 117 P HA 0.211 nan 4.420 nan 0.000 0.275 117 P C 0.035 177.249 177.300 -0.143 0.000 1.228 117 P CA -0.138 62.909 63.100 -0.088 0.000 0.786 117 P CB 1.223 32.913 31.700 -0.016 0.000 0.927 118 A N 3.575 126.180 122.820 -0.358 0.000 2.327 118 A HA 0.327 4.875 4.320 0.380 0.000 0.255 118 A C 0.238 177.715 177.584 -0.178 0.000 1.099 118 A CA 0.086 51.905 52.037 -0.364 0.000 0.801 118 A CB -0.001 18.584 19.000 -0.691 0.000 1.062 118 A HN 0.554 nan 8.150 nan 0.000 0.496 119 K N -0.189 120.215 120.400 0.007 0.000 2.422 119 K HA 0.642 5.190 4.320 0.380 0.000 0.251 119 K C -1.571 175.162 176.600 0.222 0.000 0.933 119 K CA -0.265 56.123 56.287 0.168 0.000 0.798 119 K CB 2.060 34.639 32.500 0.130 0.000 1.238 119 K HN 0.611 nan 8.250 nan 0.000 0.428 120 I N 2.711 123.450 120.570 0.281 0.000 2.465 120 I HA 0.400 4.798 4.170 0.380 0.000 0.291 120 I C -0.508 175.731 176.117 0.203 0.000 1.014 120 I CA -0.691 60.759 61.300 0.250 0.000 1.093 120 I CB 1.744 39.889 38.000 0.242 0.000 1.267 120 I HN 0.372 nan 8.210 nan 0.000 0.431 121 K N 3.888 124.411 120.400 0.204 0.000 2.480 121 K HA 0.454 5.002 4.320 0.380 0.000 0.258 121 K C -1.196 175.492 176.600 0.148 0.000 0.990 121 K CA -1.075 55.334 56.287 0.203 0.000 0.857 121 K CB 2.598 35.266 32.500 0.281 0.000 1.384 121 K HN 0.375 nan 8.250 nan 0.000 0.446 122 N N 1.593 120.330 118.700 0.061 0.000 2.461 122 N HA 0.067 5.035 4.740 0.380 0.000 0.284 122 N C -0.155 175.091 175.510 -0.440 0.000 1.049 122 N CA -0.375 52.635 53.050 -0.068 0.000 0.889 122 N CB 1.097 39.585 38.487 0.002 0.000 1.365 122 N HN 0.619 nan 8.380 nan 0.000 0.499 123 N N 3.008 121.338 118.700 -0.617 0.000 2.609 123 N HA -0.164 4.804 4.740 0.380 0.000 0.190 123 N C 1.118 176.057 175.510 -0.951 0.000 1.157 123 N CA 0.660 52.903 53.050 -1.346 0.000 0.918 123 N CB -0.437 37.624 38.487 -0.710 0.000 0.978 123 N HN 0.586 nan 8.380 nan 0.000 0.448 124 Y N 1.294 121.280 120.300 -0.522 0.000 2.293 124 Y HA -0.119 4.659 4.550 0.380 0.000 0.291 124 Y C 1.192 176.940 175.900 -0.254 0.000 1.137 124 Y CA 1.485 59.404 58.100 -0.303 0.000 1.202 124 Y CB -0.117 38.246 38.460 -0.162 0.000 0.990 124 Y HN -0.010 nan 8.280 nan 0.000 0.537 125 D N -0.627 119.651 120.400 -0.204 0.000 2.182 125 D HA -0.224 4.644 4.640 0.380 0.000 0.201 125 D C 1.544 177.888 176.300 0.073 0.000 0.986 125 D CA 2.011 56.002 54.000 -0.015 0.000 0.847 125 D CB -0.628 40.253 40.800 0.135 0.000 0.942 125 D HN 0.768 nan 8.370 nan 0.000 0.467 126 W N -0.609 120.683 121.300 -0.013 0.000 2.901 126 W HA 0.400 5.285 4.660 0.376 0.000 0.281 126 W C 1.623 178.160 176.519 0.030 0.000 1.167 126 W CA -0.316 57.048 57.345 0.033 0.000 1.506 126 W CB -0.504 29.000 29.460 0.073 0.000 0.985 126 W HN -0.223 nan 8.180 nan 0.000 0.590 127 I N 1.629 122.038 120.570 -0.268 0.000 2.585 127 I HA 0.136 4.534 4.170 0.380 0.000 0.254 127 I C 2.680 178.568 176.117 -0.381 0.000 1.129 127 I CA 1.171 62.342 61.300 -0.214 0.000 1.455 127 I CB -0.954 36.907 38.000 -0.233 0.000 1.111 127 I HN 0.190 nan 8.210 nan 0.000 0.433 128 G N 3.127 111.466 108.800 -0.768 0.000 2.553 128 G HA2 -0.218 3.970 3.960 0.380 0.000 0.218 128 G HA3 -0.218 3.970 3.960 0.380 0.000 0.218 128 G C -0.374 174.283 174.900 -0.405 0.000 1.195 128 G CA 1.008 45.471 45.100 -1.062 0.000 0.779 128 G HN 0.328 nan 8.290 nan 0.000 0.577 129 P HA 0.177 nan 4.420 nan 0.000 0.245 129 P C 0.256 177.532 177.300 -0.042 0.000 1.212 129 P CA -0.162 62.886 63.100 -0.087 0.000 0.774 129 P CB 0.021 31.705 31.700 -0.026 0.000 0.999 130 L N 2.509 123.700 121.223 -0.053 0.000 2.331 130 L HA 0.218 4.786 4.340 0.380 0.000 0.278 130 L C 0.329 177.180 176.870 -0.032 0.000 1.106 130 L CA -0.495 54.334 54.840 -0.019 0.000 0.824 130 L CB 0.222 42.266 42.059 -0.026 0.000 1.142 130 L HN -0.070 nan 8.230 nan 0.000 0.443 131 D N 3.537 123.940 120.400 0.005 0.000 2.304 131 D HA -0.015 4.853 4.640 0.380 0.000 0.247 131 D C 1.052 177.382 176.300 0.050 0.000 1.089 131 D CA -0.455 53.554 54.000 0.016 0.000 0.910 131 D CB 1.749 42.564 40.800 0.024 0.000 1.199 131 D HN 0.417 nan 8.370 nan 0.000 0.426 132 V N 2.804 122.747 119.914 0.049 0.000 2.287 132 V HA -0.266 4.082 4.120 0.380 0.000 0.248 132 V C 2.321 178.508 176.094 0.155 0.000 1.053 132 V CA 1.391 63.754 62.300 0.106 0.000 1.027 132 V CB -0.547 31.322 31.823 0.076 0.000 0.646 132 V HN 0.622 nan 8.190 nan 0.000 0.447 133 I N -0.248 120.378 120.570 0.092 0.000 2.208 133 I HA -0.268 4.130 4.170 0.380 0.000 0.245 133 I C 2.460 178.611 176.117 0.057 0.000 1.097 133 I CA 2.252 63.592 61.300 0.067 0.000 1.363 133 I CB -0.680 37.344 38.000 0.040 0.000 1.051 133 I HN 0.380 nan 8.210 nan 0.000 0.413 134 T N 0.787 115.378 114.554 0.062 0.000 2.737 134 T HA -0.210 4.368 4.350 0.380 0.000 0.265 134 T C 1.658 176.374 174.700 0.027 0.000 1.038 134 T CA 1.394 63.519 62.100 0.041 0.000 1.144 134 T CB -0.490 68.405 68.868 0.045 0.000 0.866 134 T HN 0.278 nan 8.240 nan 0.000 0.434 135 F N 1.811 121.712 119.950 -0.081 0.000 2.102 135 F HA -0.019 4.723 4.527 0.357 0.000 0.298 135 F C 1.944 177.715 175.800 -0.047 0.000 1.105 135 F CA 1.114 59.041 58.000 -0.121 0.000 1.239 135 F CB -0.530 38.395 39.000 -0.124 0.000 0.991 135 F HN 0.034 nan 8.300 nan 0.000 0.474 136 L N -0.269 120.938 121.223 -0.025 0.000 2.046 136 L HA -0.192 4.376 4.340 0.380 0.000 0.208 136 L C 2.640 179.419 176.870 -0.152 0.000 1.077 136 L CA 1.510 56.296 54.840 -0.091 0.000 0.747 136 L CB -0.531 41.583 42.059 0.093 0.000 0.896 136 L HN 0.112 nan 8.230 nan 0.000 0.432 137 R N -0.447 119.989 120.500 -0.107 0.000 2.057 137 R HA -0.073 4.495 4.340 0.380 0.000 0.224 137 R C 1.916 178.128 176.300 -0.146 0.000 1.136 137 R CA 1.203 57.238 56.100 -0.109 0.000 0.968 137 R CB -0.238 30.027 30.300 -0.058 0.000 0.863 137 R HN 0.214 nan 8.270 nan 0.000 0.433 138 D N -0.116 120.221 120.400 -0.106 0.000 2.178 138 D HA -0.081 4.787 4.640 0.380 0.000 0.202 138 D C 1.751 178.047 176.300 -0.006 0.000 0.974 138 D CA 1.017 54.995 54.000 -0.036 0.000 0.841 138 D CB 0.228 41.039 40.800 0.019 0.000 0.953 138 D HN 0.032 nan 8.370 nan 0.000 0.478 139 V N -0.333 119.476 119.914 -0.175 0.000 2.743 139 V HA 0.166 4.514 4.120 0.380 0.000 0.237 139 V C 2.429 178.486 176.094 -0.061 0.000 1.113 139 V CA 1.126 63.367 62.300 -0.097 0.000 1.141 139 V CB -0.685 30.924 31.823 -0.357 0.000 0.873 139 V HN 0.153 nan 8.190 nan 0.000 0.486 140 G N 0.263 108.871 108.800 -0.320 0.000 2.450 140 G HA2 -0.320 3.868 3.960 0.380 0.000 0.220 140 G HA3 -0.320 3.868 3.960 0.380 0.000 0.220 140 G C 1.525 176.391 174.900 -0.056 0.000 1.130 140 G CA 1.295 46.322 45.100 -0.122 0.000 0.760 140 G HN 0.393 nan 8.290 nan 0.000 0.557 141 K N 0.287 120.558 120.400 -0.215 0.000 2.280 141 K HA -0.073 4.475 4.320 0.380 0.000 0.202 141 K C 2.019 178.403 176.600 -0.359 0.000 1.047 141 K CA 0.725 56.838 56.287 -0.290 0.000 0.942 141 K CB -0.270 31.999 32.500 -0.384 0.000 0.739 141 K HN 0.425 nan 8.250 nan 0.000 0.457 142 H N -1.497 117.463 119.070 -0.184 0.000 2.547 142 H HA 0.058 4.841 4.556 0.379 0.000 0.272 142 H C -0.286 174.633 175.328 -0.682 0.000 0.989 142 H CA 0.548 56.325 56.048 -0.451 0.000 1.214 142 H CB 0.038 29.427 29.762 -0.621 0.000 1.389 142 H HN 0.018 nan 8.280 nan 0.000 0.577 143 F N 0.620 120.555 119.950 -0.025 0.000 2.507 143 F HA 0.250 5.008 4.527 0.384 0.000 0.325 143 F C 0.442 176.265 175.800 0.039 0.000 1.116 143 F CA -1.078 56.916 58.000 -0.009 0.000 0.930 143 F CB 1.572 40.592 39.000 0.034 0.000 1.146 143 F HN -0.200 nan 8.300 nan 0.000 0.447 144 S N 1.162 117.009 115.700 0.245 0.000 2.616 144 S HA 0.381 5.079 4.470 0.380 0.000 0.277 144 S C 0.647 175.426 174.600 0.298 0.000 1.234 144 S CA -0.792 57.535 58.200 0.213 0.000 1.028 144 S CB 1.683 64.977 63.200 0.156 0.000 0.988 144 S HN 0.437 nan 8.310 nan 0.000 0.522 145 V N 2.451 122.525 119.914 0.267 0.000 2.594 145 V HA -0.181 4.167 4.120 0.380 0.000 0.253 145 V C 2.554 178.827 176.094 0.297 0.000 1.069 145 V CA 2.300 64.797 62.300 0.328 0.000 1.082 145 V CB -1.419 30.568 31.823 0.274 0.000 0.680 145 V HN 1.026 nan 8.190 nan 0.000 0.469 146 N N -1.097 117.743 118.700 0.233 0.000 2.270 146 N HA -0.212 4.756 4.740 0.380 0.000 0.181 146 N C 2.001 177.634 175.510 0.204 0.000 1.016 146 N CA 1.073 54.236 53.050 0.188 0.000 0.870 146 N CB -0.130 38.446 38.487 0.148 0.000 0.979 146 N HN 0.593 nan 8.380 nan 0.000 0.431 147 Y N 1.275 121.656 120.300 0.136 0.000 2.163 147 Y HA -0.041 4.729 4.550 0.367 0.000 0.288 147 Y C 2.090 178.066 175.900 0.126 0.000 1.136 147 Y CA 1.550 59.729 58.100 0.131 0.000 1.147 147 Y CB -0.169 38.386 38.460 0.159 0.000 0.987 147 Y HN 0.065 nan 8.280 nan 0.000 0.509 148 M N -0.783 118.876 119.600 0.099 0.000 2.175 148 M HA -0.194 4.514 4.480 0.380 0.000 0.264 148 M C 1.927 178.263 176.300 0.060 0.000 1.063 148 M CA 1.266 56.533 55.300 -0.055 0.000 1.119 148 M CB -0.252 32.280 32.600 -0.113 0.000 1.377 148 M HN 0.266 nan 8.290 nan 0.000 0.415 149 M N -0.030 119.695 119.600 0.210 0.000 2.319 149 M HA -0.012 4.696 4.480 0.380 0.000 0.265 149 M C 2.260 178.617 176.300 0.095 0.000 1.068 149 M CA 1.185 56.619 55.300 0.222 0.000 1.118 149 M CB -1.095 31.606 32.600 0.168 0.000 1.395 149 M HN 0.321 nan 8.290 nan 0.000 0.435 150 A N -0.165 122.671 122.820 0.027 0.000 2.167 150 A HA -0.011 4.537 4.320 0.380 0.000 0.214 150 A C 0.993 178.559 177.584 -0.029 0.000 1.151 150 A CA 0.347 52.383 52.037 -0.001 0.000 0.735 150 A CB -0.177 18.814 19.000 -0.015 0.000 0.802 150 A HN 0.190 nan 8.150 nan 0.000 0.467 151 K N 0.847 121.206 120.400 -0.068 0.000 2.451 151 K HA -0.004 4.544 4.320 0.380 0.000 0.280 151 K C 0.942 177.546 176.600 0.007 0.000 1.020 151 K CA 0.232 56.481 56.287 -0.063 0.000 1.008 151 K CB 0.933 33.373 32.500 -0.099 0.000 0.917 151 K HN 0.459 nan 8.250 nan 0.000 0.478 152 E N 2.731 122.949 120.200 0.031 0.000 2.086 152 E HA -0.248 4.330 4.350 0.380 0.000 0.200 152 E C 1.349 177.970 176.600 0.035 0.000 1.012 152 E CA 2.502 58.927 56.400 0.041 0.000 0.812 152 E CB -0.073 29.662 29.700 0.059 0.000 0.743 152 E HN 0.628 nan 8.360 nan 0.000 0.453 153 S N -0.984 114.734 115.700 0.030 0.000 2.419 153 S HA -0.157 4.541 4.470 0.380 0.000 0.235 153 S C 2.005 176.631 174.600 0.042 0.000 1.019 153 S CA 1.395 59.609 58.200 0.024 0.000 0.982 153 S CB -0.359 62.846 63.200 0.008 0.000 0.789 153 S HN 0.165 nan 8.310 nan 0.000 0.490 154 V N 0.725 120.677 119.914 0.063 0.000 2.581 154 V HA 0.024 4.372 4.120 0.380 0.000 0.240 154 V C 2.824 178.969 176.094 0.086 0.000 1.054 154 V CA 0.697 63.068 62.300 0.118 0.000 1.076 154 V CB -0.729 31.227 31.823 0.221 0.000 0.748 154 V HN 0.275 nan 8.190 nan 0.000 0.474 155 Q N 0.607 120.447 119.800 0.066 0.000 2.062 155 Q HA -0.274 4.294 4.340 0.380 0.000 0.209 155 Q C 2.574 178.597 176.000 0.038 0.000 0.996 155 Q CA 2.327 58.158 55.803 0.048 0.000 0.859 155 Q CB -0.991 27.769 28.738 0.037 0.000 0.920 155 Q HN 0.605 nan 8.270 nan 0.000 0.415 156 S N -0.198 115.523 115.700 0.034 0.000 2.421 156 S HA -0.203 4.495 4.470 0.380 0.000 0.239 156 S C 1.386 176.001 174.600 0.025 0.000 1.054 156 S CA 1.344 59.560 58.200 0.027 0.000 1.035 156 S CB 0.118 63.334 63.200 0.026 0.000 0.840 156 S HN 0.286 nan 8.310 nan 0.000 0.475 157 R N -0.848 119.672 120.500 0.033 0.000 2.531 157 R HA 0.329 4.897 4.340 0.380 0.000 0.316 157 R C 1.849 178.165 176.300 0.026 0.000 0.955 157 R CA 0.768 56.887 56.100 0.031 0.000 1.120 157 R CB -0.745 29.580 30.300 0.042 0.000 1.361 157 R HN 0.502 nan 8.270 nan 0.000 0.534 158 I N 0.946 121.529 120.570 0.022 0.000 2.676 158 I HA -0.060 4.338 4.170 0.380 0.000 0.259 158 I C 2.162 178.280 176.117 0.002 0.000 1.194 158 I CA 2.322 63.625 61.300 0.006 0.000 1.473 158 I CB -0.991 37.008 38.000 -0.003 0.000 1.096 158 I HN 0.340 nan 8.210 nan 0.000 0.443 159 E N 0.179 120.383 120.200 0.007 0.000 2.075 159 E HA 0.011 4.589 4.350 0.380 0.000 0.190 159 E C 2.364 178.968 176.600 0.007 0.000 0.969 159 E CA 1.630 58.033 56.400 0.006 0.000 0.815 159 E CB -1.595 28.109 29.700 0.007 0.000 0.776 159 E HN 0.828 nan 8.360 nan 0.000 0.457 160 T N -0.535 114.025 114.554 0.010 0.000 2.720 160 T HA 0.367 4.945 4.350 0.380 0.000 0.268 160 T C 1.694 176.403 174.700 0.014 0.000 1.037 160 T CA 2.498 64.605 62.100 0.012 0.000 1.144 160 T CB -0.614 68.262 68.868 0.014 0.000 0.864 160 T HN 1.705 nan 8.240 nan 0.000 0.444 161 G N -0.689 108.120 108.800 0.015 0.000 2.650 161 G HA2 0.263 4.451 3.960 0.380 0.000 0.686 161 G HA3 0.263 4.451 3.960 0.380 0.000 0.686 161 G C -0.906 174.010 174.900 0.027 0.000 1.205 161 G CA -0.271 44.839 45.100 0.015 0.000 0.781 161 G HN 1.240 nan 8.290 nan 0.000 0.648 162 I N 0.794 121.383 120.570 0.031 0.000 2.731 162 I HA 0.548 4.946 4.170 0.380 0.000 0.289 162 I C 0.526 176.684 176.117 0.068 0.000 1.399 162 I CA -0.239 61.095 61.300 0.056 0.000 1.048 162 I CB 1.855 39.901 38.000 0.077 0.000 1.345 162 I HN 1.296 nan 8.210 nan 0.000 0.425 163 S N 5.353 121.108 115.700 0.092 0.000 2.608 163 S HA 0.180 4.878 4.470 0.380 0.000 0.261 163 S C 0.848 175.568 174.600 0.200 0.000 1.314 163 S CA -0.303 57.975 58.200 0.130 0.000 0.992 163 S CB 0.774 64.048 63.200 0.124 0.000 0.935 163 S HN 0.696 nan 8.310 nan 0.000 0.564 164 F N 1.569 121.574 119.950 0.091 0.000 2.171 164 F HA -0.090 4.543 4.527 0.177 0.000 0.300 164 F C 2.318 178.243 175.800 0.209 0.000 1.090 164 F CA 2.058 60.157 58.000 0.165 0.000 1.293 164 F CB -1.133 37.935 39.000 0.114 0.000 1.013 164 F HN 0.695 nan 8.300 nan 0.000 0.486 165 T N 0.418 115.048 114.554 0.126 0.000 2.570 165 T HA -0.281 4.297 4.350 0.380 0.000 0.266 165 T C 1.722 176.435 174.700 0.023 0.000 1.071 165 T CA 2.155 64.284 62.100 0.049 0.000 1.172 165 T CB -0.484 68.445 68.868 0.103 0.000 0.864 165 T HN 0.429 nan 8.240 nan 0.000 0.421 166 E N -0.062 120.185 120.200 0.079 0.000 2.152 166 E HA -0.036 4.542 4.350 0.380 0.000 0.192 166 E C 1.913 178.577 176.600 0.107 0.000 0.983 166 E CA 0.542 56.997 56.400 0.091 0.000 0.818 166 E CB -0.248 29.491 29.700 0.066 0.000 0.758 166 E HN 0.465 nan 8.360 nan 0.000 0.467 167 F N 1.441 121.354 119.950 -0.062 0.000 2.161 167 F HA -0.182 4.498 4.527 0.256 0.000 0.300 167 F C 2.154 177.876 175.800 -0.130 0.000 1.089 167 F CA 1.289 59.240 58.000 -0.081 0.000 1.282 167 F CB -0.002 38.961 39.000 -0.061 0.000 1.010 167 F HN -0.172 nan 8.300 nan 0.000 0.485 168 S N -1.037 114.488 115.700 -0.291 0.000 2.496 168 S HA -0.106 4.592 4.470 0.380 0.000 0.224 168 S C 1.573 176.070 174.600 -0.172 0.000 0.996 168 S CA 0.306 58.300 58.200 -0.343 0.000 0.927 168 S CB -0.685 62.252 63.200 -0.439 0.000 0.774 168 S HN 0.613 nan 8.310 nan 0.000 0.524 169 Y N 3.540 123.732 120.300 -0.179 0.000 2.096 169 Y HA -0.385 4.386 4.550 0.368 0.000 0.278 169 Y C 2.196 178.042 175.900 -0.091 0.000 1.192 169 Y CA 2.341 60.379 58.100 -0.104 0.000 1.143 169 Y CB -0.559 37.861 38.460 -0.066 0.000 0.963 169 Y HN 0.410 nan 8.280 nan 0.000 0.505 170 M N -1.131 118.461 119.600 -0.013 0.000 2.149 170 M HA -0.250 4.458 4.480 0.380 0.000 0.261 170 M C 1.712 177.892 176.300 -0.199 0.000 1.064 170 M CA 2.100 57.347 55.300 -0.088 0.000 1.102 170 M CB -0.435 32.084 32.600 -0.136 0.000 1.369 170 M HN 0.216 nan 8.290 nan 0.000 0.408 171 M N 1.068 120.531 119.600 -0.228 0.000 2.159 171 M HA -0.059 4.649 4.480 0.380 0.000 0.263 171 M C 2.258 178.624 176.300 0.109 0.000 1.063 171 M CA 1.552 56.771 55.300 -0.135 0.000 1.110 171 M CB -1.316 31.308 32.600 0.040 0.000 1.374 171 M HN 0.471 nan 8.290 nan 0.000 0.411 172 L N -0.487 120.750 121.223 0.023 0.000 2.027 172 L HA -0.231 4.337 4.340 0.380 0.000 0.206 172 L C 2.677 179.579 176.870 0.053 0.000 1.074 172 L CA 1.421 56.274 54.840 0.022 0.000 0.745 172 L CB -0.799 41.113 42.059 -0.245 0.000 0.898 172 L HN 0.374 nan 8.230 nan 0.000 0.433 173 Q N 0.060 119.787 119.800 -0.121 0.000 2.084 173 Q HA -0.213 4.355 4.340 0.380 0.000 0.202 173 Q C 2.300 178.410 176.000 0.185 0.000 0.978 173 Q CA 1.733 57.559 55.803 0.037 0.000 0.844 173 Q CB -0.073 28.675 28.738 0.016 0.000 0.898 173 Q HN 0.486 nan 8.270 nan 0.000 0.426 174 A N 0.145 123.054 122.820 0.149 0.000 1.884 174 A HA -0.273 4.275 4.320 0.380 0.000 0.219 174 A C 1.926 179.677 177.584 0.278 0.000 1.197 174 A CA 1.786 53.953 52.037 0.217 0.000 0.637 174 A CB -1.315 17.768 19.000 0.140 0.000 0.827 174 A HN 0.695 nan 8.150 nan 0.000 0.450 175 Y N 1.117 121.521 120.300 0.173 0.000 2.224 175 Y HA -0.205 4.575 4.550 0.382 0.000 0.289 175 Y C 1.979 178.001 175.900 0.203 0.000 1.146 175 Y CA 1.849 60.062 58.100 0.188 0.000 1.182 175 Y CB -0.251 38.362 38.460 0.255 0.000 0.983 175 Y HN 0.390 nan 8.280 nan 0.000 0.524 176 D N -0.374 120.173 120.400 0.245 0.000 2.104 176 D HA -0.227 4.641 4.640 0.380 0.000 0.194 176 D C 2.114 178.412 176.300 -0.004 0.000 0.994 176 D CA 1.309 55.430 54.000 0.201 0.000 0.830 176 D CB -0.778 40.211 40.800 0.314 0.000 0.959 176 D HN 0.307 nan 8.370 nan 0.000 0.452 177 F N 1.507 121.451 119.950 -0.011 0.000 2.065 177 F HA -0.179 4.574 4.527 0.376 0.000 0.298 177 F C 2.245 177.996 175.800 -0.081 0.000 1.112 177 F CA 0.720 58.746 58.000 0.043 0.000 1.212 177 F CB -0.983 38.118 39.000 0.169 0.000 0.975 177 F HN -0.064 nan 8.300 nan 0.000 0.476 178 L N 0.835 122.039 121.223 -0.031 0.000 2.012 178 L HA -0.194 4.374 4.340 0.380 0.000 0.210 178 L C 2.609 179.338 176.870 -0.235 0.000 1.073 178 L CA 1.807 56.530 54.840 -0.195 0.000 0.748 178 L CB -0.777 41.160 42.059 -0.204 0.000 0.891 178 L HN -0.026 nan 8.230 nan 0.000 0.431 179 R N -0.546 119.668 120.500 -0.477 0.000 2.096 179 R HA -0.092 4.476 4.340 0.380 0.000 0.235 179 R C 2.275 178.268 176.300 -0.512 0.000 1.127 179 R CA 1.666 57.380 56.100 -0.644 0.000 0.968 179 R CB -0.607 28.975 30.300 -1.197 0.000 0.861 179 R HN 0.454 nan 8.270 nan 0.000 0.440 180 L N -0.871 120.099 121.223 -0.421 0.000 2.109 180 L HA -0.173 4.395 4.340 0.380 0.000 0.207 180 L C 2.357 179.172 176.870 -0.092 0.000 1.086 180 L CA 1.003 55.670 54.840 -0.288 0.000 0.760 180 L CB -0.542 41.296 42.059 -0.369 0.000 0.910 180 L HN 0.155 nan 8.230 nan 0.000 0.437 181 Y N 1.170 121.401 120.300 -0.115 0.000 2.145 181 Y HA -0.279 4.501 4.550 0.382 0.000 0.286 181 Y C 2.479 178.300 175.900 -0.130 0.000 1.145 181 Y CA 1.886 59.931 58.100 -0.092 0.000 1.148 181 Y CB 0.004 38.347 38.460 -0.195 0.000 0.981 181 Y HN 0.154 nan 8.280 nan 0.000 0.507 182 E N -0.857 119.318 120.200 -0.042 0.000 2.015 182 E HA -0.177 4.401 4.350 0.380 0.000 0.191 182 E C 2.158 178.660 176.600 -0.163 0.000 0.991 182 E CA 2.067 58.405 56.400 -0.102 0.000 0.802 182 E CB -0.264 29.387 29.700 -0.081 0.000 0.759 182 E HN 0.597 nan 8.360 nan 0.000 0.447 183 T N -1.348 113.093 114.554 -0.189 0.000 3.067 183 T HA 0.034 4.612 4.350 0.380 0.000 0.261 183 T C 1.360 175.975 174.700 -0.141 0.000 1.110 183 T CA 0.605 62.604 62.100 -0.169 0.000 1.113 183 T CB 0.230 68.971 68.868 -0.210 0.000 0.917 183 T HN -0.075 nan 8.240 nan 0.000 0.499 184 E N 0.314 120.423 120.200 -0.152 0.000 2.601 184 E HA 0.284 4.862 4.350 0.380 0.000 0.219 184 E C 1.323 177.858 176.600 -0.108 0.000 0.964 184 E CA 0.392 56.729 56.400 -0.104 0.000 1.050 184 E CB 0.726 30.379 29.700 -0.079 0.000 1.068 184 E HN 0.595 nan 8.360 nan 0.000 0.496 185 G N 2.078 110.766 108.800 -0.186 0.000 2.179 185 G HA2 -0.327 3.861 3.960 0.380 0.000 0.257 185 G HA3 -0.327 3.861 3.960 0.380 0.000 0.257 185 G C 0.550 175.345 174.900 -0.173 0.000 1.010 185 G CA 0.433 45.387 45.100 -0.244 0.000 0.736 185 G HN 0.381 nan 8.290 nan 0.000 0.513 186 C N 0.760 120.012 119.300 -0.081 0.000 2.638 186 C HA 0.517 5.205 4.460 0.380 0.000 0.410 186 C C 1.795 176.938 174.990 0.255 0.000 1.404 186 C CA -0.015 59.075 59.018 0.120 0.000 1.651 186 C CB -0.166 27.697 27.740 0.205 0.000 2.495 186 C HN 0.511 nan 8.230 nan 0.000 0.606 187 R N 2.919 123.579 120.500 0.266 0.000 2.404 187 R HA 0.284 4.852 4.340 0.380 0.000 0.237 187 R C -0.603 175.967 176.300 0.450 0.000 0.907 187 R CA -0.050 56.258 56.100 0.347 0.000 1.063 187 R CB 0.263 30.713 30.300 0.250 0.000 1.134 187 R HN 0.671 nan 8.270 nan 0.000 0.529 188 L N 0.599 122.027 121.223 0.342 0.000 2.464 188 L HA 0.378 4.946 4.340 0.380 0.000 0.266 188 L C -1.330 175.474 176.870 -0.110 0.000 0.965 188 L CA -0.465 54.485 54.840 0.183 0.000 0.833 188 L CB 2.336 44.400 42.059 0.007 0.000 1.296 188 L HN -0.128 nan 8.230 nan 0.000 0.405 189 Q N 4.962 124.562 119.800 -0.334 0.000 2.337 189 Q HA 0.712 5.280 4.340 0.380 0.000 0.266 189 Q C -1.334 174.391 176.000 -0.459 0.000 1.023 189 Q CA -0.797 54.559 55.803 -0.744 0.000 0.829 189 Q CB 2.039 30.015 28.738 -1.270 0.000 1.306 189 Q HN 0.788 nan 8.270 nan 0.000 0.449 190 I N -0.461 119.823 120.570 -0.476 0.000 2.957 190 I HA 1.009 5.407 4.170 0.380 0.000 0.310 190 I C -0.519 175.420 176.117 -0.297 0.000 1.063 190 I CA -0.721 60.407 61.300 -0.287 0.000 1.033 190 I CB 2.347 40.225 38.000 -0.203 0.000 1.230 190 I HN 0.706 nan 8.210 nan 0.000 0.447 191 G N 1.538 110.234 108.800 -0.172 0.000 2.495 191 G HA2 0.534 4.722 3.960 0.380 0.000 0.294 191 G HA3 0.534 4.722 3.960 0.380 0.000 0.294 191 G C -0.828 174.022 174.900 -0.084 0.000 1.397 191 G CA -0.338 44.659 45.100 -0.171 0.000 0.790 191 G HN 1.021 nan 8.290 nan 0.000 0.486 192 G N -0.629 108.125 108.800 -0.077 0.000 2.653 192 G HA2 0.410 4.598 3.960 0.380 0.000 0.265 192 G HA3 0.410 4.598 3.960 0.380 0.000 0.265 192 G C 1.333 176.228 174.900 -0.008 0.000 1.237 192 G CA 0.838 45.910 45.100 -0.047 0.000 0.946 192 G HN 0.893 nan 8.290 nan 0.000 0.522 193 S N 0.262 115.958 115.700 -0.007 0.000 2.380 193 S HA -0.211 4.487 4.470 0.380 0.000 0.229 193 S C 2.054 176.685 174.600 0.051 0.000 1.043 193 S CA 2.126 60.331 58.200 0.008 0.000 1.038 193 S CB -0.282 62.910 63.200 -0.014 0.000 0.872 193 S HN 0.830 nan 8.310 nan 0.000 0.456 194 D N 0.213 120.634 120.400 0.036 0.000 2.347 194 D HA -0.058 4.810 4.640 0.380 0.000 0.215 194 D C 1.447 177.787 176.300 0.065 0.000 0.976 194 D CA 0.461 54.488 54.000 0.045 0.000 0.884 194 D CB -0.377 40.431 40.800 0.013 0.000 0.915 194 D HN 0.268 nan 8.370 nan 0.000 0.526 195 Q N -0.709 119.131 119.800 0.067 0.000 2.403 195 Q HA -0.009 4.559 4.340 0.380 0.000 0.203 195 Q C 1.487 177.548 176.000 0.102 0.000 0.932 195 Q CA -0.157 55.677 55.803 0.052 0.000 0.945 195 Q CB -0.292 28.436 28.738 -0.016 0.000 1.045 195 Q HN 0.556 nan 8.270 nan 0.000 0.511 196 W N 1.554 122.843 121.300 -0.019 0.000 2.290 196 W HA -0.283 4.605 4.660 0.380 0.000 0.328 196 W C 1.770 178.301 176.519 0.020 0.000 1.272 196 W CA 2.093 59.438 57.345 0.000 0.000 1.262 196 W CB -0.569 28.891 29.460 0.000 0.000 1.151 196 W HN 0.251 nan 8.180 nan 0.000 0.473 197 G N 0.400 109.240 108.800 0.068 0.000 2.440 197 G HA2 -0.352 3.836 3.960 0.380 0.000 0.218 197 G HA3 -0.352 3.836 3.960 0.380 0.000 0.218 197 G C 1.301 176.152 174.900 -0.081 0.000 1.154 197 G CA 1.344 46.414 45.100 -0.049 0.000 0.767 197 G HN 0.260 nan 8.290 nan 0.000 0.552 198 N N 0.393 119.074 118.700 -0.031 0.000 2.244 198 N HA 0.011 4.979 4.740 0.380 0.000 0.183 198 N C 2.202 177.711 175.510 -0.002 0.000 1.016 198 N CA 0.612 53.668 53.050 0.010 0.000 0.866 198 N CB -0.138 38.392 38.487 0.073 0.000 0.980 198 N HN 0.388 nan 8.380 nan 0.000 0.430 199 I N 0.433 120.953 120.570 -0.082 0.000 2.235 199 I HA -0.190 4.208 4.170 0.380 0.000 0.241 199 I C 2.314 178.373 176.117 -0.097 0.000 1.085 199 I CA 1.349 62.588 61.300 -0.101 0.000 1.378 199 I CB -0.651 37.220 38.000 -0.216 0.000 1.076 199 I HN 0.204 nan 8.210 nan 0.000 0.415 200 T N -0.478 113.881 114.554 -0.326 0.000 2.881 200 T HA -0.080 4.498 4.350 0.380 0.000 0.270 200 T C 1.942 176.658 174.700 0.028 0.000 1.068 200 T CA 0.975 62.922 62.100 -0.256 0.000 1.131 200 T CB -0.383 68.199 68.868 -0.477 0.000 0.871 200 T HN 0.320 nan 8.240 nan 0.000 0.479 201 A N 1.714 124.599 122.820 0.109 0.000 1.902 201 A HA 0.253 4.801 4.320 0.380 0.000 0.217 201 A C 2.724 180.463 177.584 0.257 0.000 1.181 201 A CA 1.585 53.785 52.037 0.273 0.000 0.623 201 A CB -1.560 17.510 19.000 0.118 0.000 0.818 201 A HN 0.623 nan 8.150 nan 0.000 0.443 202 G N -0.281 108.642 108.800 0.205 0.000 2.408 202 G HA2 -0.099 4.089 3.960 0.380 0.000 0.217 202 G HA3 -0.099 4.089 3.960 0.380 0.000 0.217 202 G C 1.538 176.392 174.900 -0.078 0.000 1.150 202 G CA 0.960 46.191 45.100 0.218 0.000 0.776 202 G HN 0.434 nan 8.290 nan 0.000 0.542 203 L N -0.093 121.077 121.223 -0.088 0.000 2.017 203 L HA -0.038 4.530 4.340 0.380 0.000 0.208 203 L C 2.769 179.502 176.870 -0.229 0.000 1.073 203 L CA 1.413 56.112 54.840 -0.236 0.000 0.745 203 L CB -0.372 41.587 42.059 -0.167 0.000 0.894 203 L HN 0.175 nan 8.230 nan 0.000 0.432 204 E N 0.593 120.720 120.200 -0.122 0.000 2.038 204 E HA -0.258 4.320 4.350 0.380 0.000 0.195 204 E C 2.001 178.403 176.600 -0.330 0.000 1.000 204 E CA 1.401 57.672 56.400 -0.216 0.000 0.803 204 E CB -0.342 29.232 29.700 -0.211 0.000 0.750 204 E HN 0.222 nan 8.360 nan 0.000 0.448 205 L N 0.174 121.284 121.223 -0.187 0.000 2.046 205 L HA -0.074 4.494 4.340 0.380 0.000 0.208 205 L C 2.157 178.801 176.870 -0.377 0.000 1.077 205 L CA 1.567 56.253 54.840 -0.256 0.000 0.747 205 L CB -0.434 41.676 42.059 0.084 0.000 0.896 205 L HN 0.263 nan 8.230 nan 0.000 0.432 206 I N -0.870 119.447 120.570 -0.422 0.000 2.142 206 I HA -0.304 4.094 4.170 0.380 0.000 0.240 206 I C 2.718 178.538 176.117 -0.495 0.000 1.078 206 I CA 1.472 62.428 61.300 -0.573 0.000 1.343 206 I CB -0.389 37.084 38.000 -0.878 0.000 1.046 206 I HN 0.275 nan 8.210 nan 0.000 0.405 207 R N 1.614 121.852 120.500 -0.436 0.000 2.112 207 R HA -0.226 4.342 4.340 0.380 0.000 0.242 207 R C 2.140 178.239 176.300 -0.336 0.000 1.137 207 R CA 1.866 57.756 56.100 -0.350 0.000 0.944 207 R CB -0.137 29.987 30.300 -0.294 0.000 0.857 207 R HN 0.262 nan 8.270 nan 0.000 0.435 208 K N -0.950 119.210 120.400 -0.399 0.000 2.439 208 K HA -0.030 4.518 4.320 0.380 0.000 0.197 208 K C 1.389 177.697 176.600 -0.486 0.000 1.041 208 K CA 1.369 57.399 56.287 -0.427 0.000 0.970 208 K CB 0.309 32.500 32.500 -0.514 0.000 0.773 208 K HN 0.296 nan 8.250 nan 0.000 0.479 209 T N 0.185 114.454 114.554 -0.475 0.000 2.990 209 T HA 0.097 4.675 4.350 0.380 0.000 0.249 209 T C 1.368 175.926 174.700 -0.237 0.000 1.039 209 T CA 0.349 62.224 62.100 -0.375 0.000 1.036 209 T CB 0.371 69.014 68.868 -0.376 0.000 0.994 209 T HN 0.024 nan 8.240 nan 0.000 0.489 210 K N 0.401 120.650 120.400 -0.252 0.000 2.412 210 K HA 0.450 4.998 4.320 0.380 0.000 0.201 210 K C 1.245 177.749 176.600 -0.160 0.000 1.275 210 K CA 0.720 56.895 56.287 -0.185 0.000 0.910 210 K CB -0.246 32.131 32.500 -0.206 0.000 1.346 210 K HN 0.360 nan 8.250 nan 0.000 0.490 215 A N -0.107 122.355 122.820 -0.598 0.000 2.515 215 A HA 0.961 5.509 4.320 0.380 0.000 0.296 215 A C -1.332 175.783 177.584 -0.783 0.000 1.094 215 A CA -0.667 51.084 52.037 -0.477 0.000 0.718 215 A CB 1.139 20.000 19.000 -0.233 0.000 1.307 215 A HN 0.553 nan 8.150 nan 0.000 0.408 216 F N -0.370 119.683 119.950 0.171 0.000 2.631 216 F HA 0.785 5.540 4.527 0.381 0.000 0.328 216 F C 0.773 176.678 175.800 0.175 0.000 1.067 216 F CA -0.447 57.639 58.000 0.143 0.000 0.969 216 F CB 2.537 41.601 39.000 0.107 0.000 1.332 216 F HN 0.819 nan 8.300 nan 0.000 0.490 217 G N 0.846 109.820 108.800 0.291 0.000 2.638 217 G HA2 0.668 4.856 3.960 0.380 0.000 0.302 217 G HA3 0.668 4.856 3.960 0.380 0.000 0.302 217 G C -2.435 172.596 174.900 0.220 0.000 1.365 217 G CA -0.706 44.470 45.100 0.127 0.000 0.987 217 G HN 0.755 nan 8.290 nan 0.000 0.495 218 L N 1.733 123.046 121.223 0.151 0.000 2.464 218 L HA 0.806 5.374 4.340 0.380 0.000 0.266 218 L C -0.145 176.806 176.870 0.135 0.000 0.965 218 L CA -0.611 54.342 54.840 0.188 0.000 0.833 218 L CB 2.517 44.663 42.059 0.145 0.000 1.296 218 L HN 0.759 nan 8.230 nan 0.000 0.405 219 T N 2.524 117.181 114.554 0.172 0.000 2.885 219 T HA 0.630 5.208 4.350 0.380 0.000 0.285 219 T C -0.261 174.442 174.700 0.005 0.000 1.019 219 T CA -0.814 61.344 62.100 0.096 0.000 1.010 219 T CB 1.557 70.533 68.868 0.181 0.000 1.022 219 T HN 0.347 nan 8.240 nan 0.000 0.466 220 I N 3.698 124.242 120.570 -0.043 0.000 2.428 220 I HA 0.405 4.803 4.170 0.380 0.000 0.296 220 I C -2.125 173.917 176.117 -0.125 0.000 0.985 220 I CA -2.829 58.400 61.300 -0.119 0.000 1.260 220 I CB 1.209 39.117 38.000 -0.153 0.000 1.389 220 I HN 0.505 nan 8.210 nan 0.000 0.484 221 P HA 0.181 nan 4.420 nan 0.000 0.276 221 P C -0.319 176.917 177.300 -0.107 0.000 1.244 221 P CA -0.633 62.396 63.100 -0.119 0.000 0.801 221 P CB 1.388 33.024 31.700 -0.106 0.000 1.006 222 L N 2.178 123.374 121.223 -0.045 0.000 2.490 222 L HA 0.048 4.616 4.340 0.380 0.000 0.274 222 L C -0.113 176.771 176.870 0.023 0.000 1.201 222 L CA -0.300 54.537 54.840 -0.005 0.000 0.869 222 L CB 0.521 42.587 42.059 0.011 0.000 1.123 222 L HN 0.109 nan 8.230 nan 0.000 0.484 223 V N 4.001 123.930 119.914 0.025 0.000 2.479 223 V HA 0.115 4.463 4.120 0.380 0.000 0.281 223 V C 0.736 176.897 176.094 0.111 0.000 1.031 223 V CA -0.354 61.966 62.300 0.034 0.000 1.038 223 V CB 0.649 32.253 31.823 -0.366 0.000 0.981 223 V HN 0.903 nan 8.190 nan 0.000 0.478 224 T N 2.945 117.593 114.554 0.156 0.000 2.927 224 T HA 0.621 5.199 4.350 0.380 0.000 0.281 224 T C -0.493 174.342 174.700 0.225 0.000 0.998 224 T CA -1.018 61.176 62.100 0.155 0.000 1.019 224 T CB 1.634 70.549 68.868 0.079 0.000 1.061 224 T HN 0.581 nan 8.240 nan 0.000 0.518 225 K N 0.227 120.728 120.400 0.167 0.000 2.324 225 K HA 0.631 5.179 4.320 0.380 0.000 0.253 225 K C 0.955 177.573 176.600 0.029 0.000 0.932 225 K CA -0.983 55.382 56.287 0.131 0.000 0.799 225 K CB 1.971 34.566 32.500 0.159 0.000 1.154 225 K HN 0.663 nan 8.250 nan 0.000 0.425 226 A N 1.883 124.685 122.820 -0.031 0.000 2.015 226 A HA -0.167 4.381 4.320 0.380 0.000 0.219 226 A C 1.411 178.980 177.584 -0.026 0.000 1.163 226 A CA 1.911 53.922 52.037 -0.043 0.000 0.646 226 A CB -0.421 18.536 19.000 -0.072 0.000 0.806 226 A HN 0.879 nan 8.150 nan 0.000 0.448 227 D N -1.667 118.723 120.400 -0.017 0.000 2.363 227 D HA 0.206 5.074 4.640 0.380 0.000 0.226 227 D C 1.183 177.483 176.300 -0.001 0.000 1.020 227 D CA 0.943 54.935 54.000 -0.013 0.000 0.892 227 D CB -0.741 40.050 40.800 -0.015 0.000 0.900 227 D HN 0.785 nan 8.370 nan 0.000 0.531 228 G N 0.050 108.857 108.800 0.011 0.000 2.148 228 G HA2 -0.272 3.916 3.960 0.380 0.000 0.254 228 G HA3 -0.272 3.916 3.960 0.380 0.000 0.254 228 G C 0.481 175.394 174.900 0.022 0.000 0.981 228 G CA 0.808 45.918 45.100 0.016 0.000 0.670 228 G HN 0.816 nan 8.290 nan 0.000 0.528 229 T N -2.880 111.692 114.554 0.031 0.000 2.849 229 T HA 0.655 5.233 4.350 0.380 0.000 0.276 229 T C 0.132 174.864 174.700 0.055 0.000 0.971 229 T CA 0.162 62.278 62.100 0.027 0.000 0.949 229 T CB 1.877 70.751 68.868 0.010 0.000 1.093 229 T HN 0.639 nan 8.240 nan 0.000 0.545 230 K N 1.251 121.672 120.400 0.035 0.000 2.310 230 K HA 0.270 4.818 4.320 0.380 0.000 0.290 230 K C -0.298 176.341 176.600 0.066 0.000 1.077 230 K CA -0.775 55.540 56.287 0.046 0.000 0.922 230 K CB -1.241 31.252 32.500 -0.013 0.000 1.057 230 K HN 0.550 nan 8.250 nan 0.000 0.479 231 F N 3.070 123.036 119.950 0.027 0.000 2.635 231 F HA 0.284 5.039 4.527 0.379 0.000 0.379 231 F C 1.495 177.268 175.800 -0.046 0.000 1.094 231 F CA 1.789 59.817 58.000 0.046 0.000 1.300 231 F CB 0.200 39.252 39.000 0.086 0.000 1.035 231 F HN 0.900 nan 8.300 nan 0.000 0.581 232 G N 2.623 110.822 108.800 -1.003 0.000 2.184 232 G HA2 -0.258 3.930 3.960 0.380 0.000 0.264 232 G HA3 -0.258 3.930 3.960 0.380 0.000 0.264 232 G C 0.185 174.724 174.900 -0.601 0.000 0.975 232 G CA 0.352 44.824 45.100 -1.047 0.000 0.642 232 G HN 1.154 nan 8.290 nan 0.000 0.536 233 K N 0.937 121.126 120.400 -0.353 0.000 2.183 233 K HA 0.703 5.251 4.320 0.380 0.000 0.272 233 K C 0.512 177.000 176.600 -0.186 0.000 1.113 233 K CA 0.657 56.794 56.287 -0.250 0.000 0.949 233 K CB 0.196 32.599 32.500 -0.161 0.000 1.365 233 K HN 0.454 nan 8.250 nan 0.000 0.420 234 T N 1.339 115.760 114.554 -0.221 0.000 2.881 234 T HA 0.469 5.047 4.350 0.380 0.000 0.278 234 T C 1.867 176.497 174.700 -0.116 0.000 0.982 234 T CA 0.234 62.241 62.100 -0.154 0.000 0.989 234 T CB 1.557 70.297 68.868 -0.213 0.000 1.058 234 T HN 0.728 nan 8.240 nan 0.000 0.529 235 E N 0.293 120.447 120.200 -0.077 0.000 2.230 235 E HA 0.104 4.682 4.350 0.380 0.000 0.192 235 E C 2.409 178.979 176.600 -0.049 0.000 0.987 235 E CA 1.269 57.637 56.400 -0.055 0.000 0.841 235 E CB -1.188 28.490 29.700 -0.037 0.000 0.783 235 E HN 0.787 nan 8.360 nan 0.000 0.481 236 S N -0.428 115.237 115.700 -0.058 0.000 2.428 236 S HA 0.433 5.131 4.470 0.380 0.000 0.230 236 S C 1.696 176.264 174.600 -0.053 0.000 1.014 236 S CA 1.550 59.724 58.200 -0.042 0.000 0.957 236 S CB -0.222 62.954 63.200 -0.040 0.000 0.784 236 S HN 1.659 nan 8.310 nan 0.000 0.499 237 G N -0.866 107.869 108.800 -0.109 0.000 2.466 237 G HA2 0.052 4.240 3.960 0.380 0.000 0.316 237 G HA3 0.052 4.240 3.960 0.380 0.000 0.316 237 G C -0.286 174.453 174.900 -0.269 0.000 1.270 237 G CA -0.356 44.664 45.100 -0.132 0.000 0.982 237 G HN 0.614 nan 8.290 nan 0.000 0.506 238 T N 1.447 115.768 114.554 -0.388 0.000 2.934 238 T HA 0.375 4.953 4.350 0.380 0.000 0.306 238 T C 0.923 175.161 174.700 -0.770 0.000 1.042 238 T CA 0.239 61.868 62.100 -0.785 0.000 1.145 238 T CB 0.284 68.338 68.868 -1.356 0.000 0.982 238 T HN 0.530 nan 8.240 nan 0.000 0.544 239 I N 3.740 123.842 120.570 -0.780 0.000 2.281 239 I HA 0.214 4.612 4.170 0.380 0.000 0.293 239 I C 0.032 175.974 176.117 -0.291 0.000 1.085 239 I CA -0.841 60.149 61.300 -0.516 0.000 1.257 239 I CB -0.405 37.075 38.000 -0.867 0.000 1.430 239 I HN 0.683 nan 8.210 nan 0.000 0.489 240 W N 5.765 127.114 121.300 0.082 0.000 2.183 240 W HA 0.327 5.214 4.660 0.378 0.000 0.348 240 W C 1.218 177.872 176.519 0.224 0.000 1.257 240 W CA -0.679 56.758 57.345 0.152 0.000 1.324 240 W CB 0.597 30.111 29.460 0.090 0.000 1.144 240 W HN 0.326 nan 8.180 nan 0.000 0.622 241 L N 0.840 122.324 121.223 0.434 0.000 2.567 241 L HA 0.059 4.627 4.340 0.380 0.000 0.225 241 L C 0.490 177.491 176.870 0.218 0.000 1.119 241 L CA 0.229 55.209 54.840 0.234 0.000 0.871 241 L CB -0.500 41.682 42.059 0.206 0.000 1.036 241 L HN 0.357 nan 8.230 nan 0.000 0.459 242 D N 1.629 122.187 120.400 0.264 0.000 2.295 242 D HA 0.014 4.882 4.640 0.380 0.000 0.248 242 D C 1.116 177.525 176.300 0.182 0.000 1.154 242 D CA -0.214 53.879 54.000 0.154 0.000 0.857 242 D CB 1.410 42.236 40.800 0.044 0.000 1.117 242 D HN 0.158 nan 8.370 nan 0.000 0.468 243 K N 2.926 123.415 120.400 0.147 0.000 2.442 243 K HA -0.060 4.488 4.320 0.380 0.000 0.198 243 K C 0.730 177.341 176.600 0.019 0.000 1.042 243 K CA 0.950 57.255 56.287 0.029 0.000 0.958 243 K CB 0.205 32.644 32.500 -0.102 0.000 0.766 243 K HN 0.397 nan 8.250 nan 0.000 0.474 244 E N 0.704 120.917 120.200 0.023 0.000 2.474 244 E HA 0.016 4.594 4.350 0.380 0.000 0.194 244 E C 1.080 177.678 176.600 -0.004 0.000 1.041 244 E CA 0.302 56.704 56.400 0.002 0.000 0.874 244 E CB 0.412 30.102 29.700 -0.018 0.000 0.914 244 E HN 0.404 nan 8.360 nan 0.000 0.498 245 K N -0.296 120.112 120.400 0.013 0.000 2.306 245 K HA 0.116 4.664 4.320 0.380 0.000 0.200 245 K C 0.423 177.119 176.600 0.159 0.000 1.083 245 K CA 0.656 56.939 56.287 -0.006 0.000 0.959 245 K CB 0.902 33.248 32.500 -0.256 0.000 0.994 245 K HN -0.186 nan 8.250 nan 0.000 0.492 246 T N 2.171 116.860 114.554 0.225 0.000 2.930 246 T HA 0.149 4.727 4.350 0.380 0.000 0.313 246 T C -0.541 174.269 174.700 0.183 0.000 1.019 246 T CA -0.647 61.603 62.100 0.250 0.000 1.004 246 T CB 1.513 70.587 68.868 0.342 0.000 0.987 246 T HN 0.199 nan 8.240 nan 0.000 0.456 247 S N 3.693 119.474 115.700 0.134 0.000 2.584 247 S HA 0.207 4.905 4.470 0.380 0.000 0.270 247 S C -1.690 172.954 174.600 0.074 0.000 1.346 247 S CA -0.909 57.333 58.200 0.070 0.000 1.018 247 S CB 0.645 63.920 63.200 0.125 0.000 0.899 247 S HN 0.266 nan 8.310 nan 0.000 0.542 248 P HA -0.139 nan 4.420 nan 0.000 0.216 248 P C 1.186 178.643 177.300 0.261 0.000 1.150 248 P CA 1.269 64.329 63.100 -0.066 0.000 0.843 248 P CB -0.173 31.409 31.700 -0.197 0.000 0.787 249 Y N 1.207 121.582 120.300 0.127 0.000 2.145 249 Y HA -0.210 4.568 4.550 0.380 0.000 0.286 249 Y C 2.104 178.165 175.900 0.269 0.000 1.145 249 Y CA 1.691 59.890 58.100 0.165 0.000 1.148 249 Y CB -0.538 37.966 38.460 0.074 0.000 0.981 249 Y HN -0.035 nan 8.280 nan 0.000 0.507 250 E N -0.345 119.800 120.200 -0.091 0.000 2.106 250 E HA -0.200 4.378 4.350 0.380 0.000 0.192 250 E C 1.930 178.578 176.600 0.080 0.000 0.984 250 E CA 1.211 57.546 56.400 -0.107 0.000 0.806 250 E CB -0.434 29.288 29.700 0.038 0.000 0.750 250 E HN 0.532 nan 8.360 nan 0.000 0.458 251 F N 0.899 120.924 119.950 0.125 0.000 2.069 251 F HA -0.306 4.449 4.527 0.379 0.000 0.298 251 F C 2.306 178.344 175.800 0.397 0.000 1.113 251 F CA 1.773 59.942 58.000 0.281 0.000 1.214 251 F CB -0.526 38.763 39.000 0.481 0.000 0.978 251 F HN 0.013 nan 8.300 nan 0.000 0.474 252 Y N 0.975 121.514 120.300 0.398 0.000 2.128 252 Y HA -0.307 4.471 4.550 0.380 0.000 0.284 252 Y C 2.589 178.561 175.900 0.119 0.000 1.154 252 Y CA 2.227 60.510 58.100 0.305 0.000 1.149 252 Y CB -0.582 38.034 38.460 0.260 0.000 0.976 252 Y HN 0.132 nan 8.280 nan 0.000 0.505 253 Q N -0.417 119.415 119.800 0.052 0.000 2.050 253 Q HA -0.237 4.331 4.340 0.380 0.000 0.202 253 Q C 2.297 178.189 176.000 -0.180 0.000 0.980 253 Q CA 2.001 57.737 55.803 -0.113 0.000 0.840 253 Q CB -1.022 27.571 28.738 -0.241 0.000 0.898 253 Q HN 0.665 nan 8.270 nan 0.000 0.424 254 F N -0.172 119.583 119.950 -0.326 0.000 2.091 254 F HA -0.274 4.481 4.527 0.380 0.000 0.299 254 F C 1.743 177.229 175.800 -0.524 0.000 1.103 254 F CA 1.764 59.464 58.000 -0.500 0.000 1.228 254 F CB -0.439 38.130 39.000 -0.718 0.000 0.984 254 F HN 0.064 nan 8.300 nan 0.000 0.477 255 W N 0.099 121.110 121.300 -0.481 0.000 2.409 255 W HA -0.058 4.829 4.660 0.379 0.000 0.299 255 W C 2.383 178.662 176.519 -0.399 0.000 1.203 255 W CA 0.797 57.858 57.345 -0.474 0.000 1.298 255 W CB -0.553 28.730 29.460 -0.295 0.000 1.127 255 W HN 0.014 nan 8.180 nan 0.000 0.528 256 I N 0.985 121.426 120.570 -0.215 0.000 2.454 256 I HA -0.284 4.114 4.170 0.380 0.000 0.254 256 I C 0.921 176.928 176.117 -0.182 0.000 1.156 256 I CA 1.496 62.660 61.300 -0.226 0.000 1.433 256 I CB -0.266 37.526 38.000 -0.346 0.000 1.082 256 I HN 0.014 nan 8.210 nan 0.000 0.432 257 N N -0.405 118.147 118.700 -0.247 0.000 2.362 257 N HA 0.018 4.986 4.740 0.380 0.000 0.204 257 N C -0.153 175.204 175.510 -0.255 0.000 1.166 257 N CA -0.098 52.817 53.050 -0.226 0.000 0.831 257 N CB 0.099 38.452 38.487 -0.223 0.000 1.008 257 N HN 0.189 nan 8.380 nan 0.000 0.472 258 T N 0.869 115.282 114.554 -0.235 0.000 2.902 258 T HA -0.071 4.507 4.350 0.380 0.000 0.301 258 T C 0.132 174.735 174.700 -0.162 0.000 1.012 258 T CA -0.057 61.931 62.100 -0.188 0.000 1.151 258 T CB 0.742 69.575 68.868 -0.057 0.000 0.946 258 T HN 0.127 nan 8.240 nan 0.000 0.542 259 D N 1.874 122.170 120.400 -0.174 0.000 2.414 259 D HA -0.006 4.862 4.640 0.380 0.000 0.242 259 D C 0.927 177.128 176.300 -0.165 0.000 1.129 259 D CA -0.488 53.423 54.000 -0.148 0.000 0.885 259 D CB 0.767 41.487 40.800 -0.133 0.000 1.198 259 D HN 0.366 nan 8.370 nan 0.000 0.437 260 D N 2.853 123.179 120.400 -0.124 0.000 2.158 260 D HA -0.174 4.694 4.640 0.380 0.000 0.197 260 D C 1.905 178.120 176.300 -0.141 0.000 0.995 260 D CA 1.143 55.075 54.000 -0.114 0.000 0.846 260 D CB 0.081 40.832 40.800 -0.081 0.000 0.941 260 D HN 0.444 nan 8.370 nan 0.000 0.456 261 R N 0.172 120.584 120.500 -0.147 0.000 2.120 261 R HA -0.061 4.507 4.340 0.380 0.000 0.234 261 R C 1.333 177.489 176.300 -0.241 0.000 1.123 261 R CA 1.154 57.159 56.100 -0.158 0.000 0.975 261 R CB 0.116 30.339 30.300 -0.129 0.000 0.866 261 R HN 0.198 nan 8.270 nan 0.000 0.446 262 D N -0.857 119.331 120.400 -0.353 0.000 2.380 262 D HA -0.025 4.842 4.640 0.380 0.000 0.212 262 D C 1.745 177.608 176.300 -0.729 0.000 1.021 262 D CA 0.277 53.885 54.000 -0.654 0.000 0.884 262 D CB -0.174 40.026 40.800 -1.001 0.000 1.001 262 D HN -0.053 nan 8.370 nan 0.000 0.506 263 V N 1.952 121.609 119.914 -0.429 0.000 2.277 263 V HA -0.268 4.080 4.120 0.380 0.000 0.253 263 V C 2.155 178.151 176.094 -0.163 0.000 1.067 263 V CA 1.456 63.617 62.300 -0.233 0.000 1.047 263 V CB -0.266 31.482 31.823 -0.125 0.000 0.649 263 V HN 0.118 nan 8.190 nan 0.000 0.447 264 I N -0.046 120.415 120.570 -0.182 0.000 2.315 264 I HA -0.183 4.215 4.170 0.380 0.000 0.248 264 I C 2.563 178.546 176.117 -0.224 0.000 1.117 264 I CA 2.079 63.287 61.300 -0.152 0.000 1.404 264 I CB -1.541 36.387 38.000 -0.121 0.000 1.071 264 I HN 0.421 nan 8.210 nan 0.000 0.419 265 R N 0.286 120.596 120.500 -0.317 0.000 2.115 265 R HA -0.195 4.373 4.340 0.380 0.000 0.230 265 R C 2.292 178.323 176.300 -0.447 0.000 1.111 265 R CA 1.406 57.224 56.100 -0.471 0.000 0.976 265 R CB -0.197 29.782 30.300 -0.535 0.000 0.870 265 R HN 0.173 nan 8.270 nan 0.000 0.445 266 Y N 0.884 120.984 120.300 -0.333 0.000 2.314 266 Y HA -0.041 4.737 4.550 0.380 0.000 0.293 266 Y C 2.094 178.020 175.900 0.043 0.000 1.129 266 Y CA 0.309 58.393 58.100 -0.026 0.000 1.201 266 Y CB -0.508 38.121 38.460 0.282 0.000 0.999 266 Y HN 0.048 nan 8.280 nan 0.000 0.541 267 L N -0.231 121.059 121.223 0.112 0.000 2.056 267 L HA -0.224 4.344 4.340 0.380 0.000 0.207 267 L C 2.331 179.200 176.870 -0.000 0.000 1.078 267 L CA 1.449 56.325 54.840 0.060 0.000 0.749 267 L CB -0.388 41.690 42.059 0.032 0.000 0.901 267 L HN 0.101 nan 8.230 nan 0.000 0.433 268 K N -0.799 119.548 120.400 -0.089 0.000 2.057 268 K HA -0.161 4.387 4.320 0.380 0.000 0.206 268 K C 2.093 178.652 176.600 -0.068 0.000 1.050 268 K CA 1.479 57.679 56.287 -0.146 0.000 0.935 268 K CB -0.243 32.051 32.500 -0.344 0.000 0.715 268 K HN 0.319 nan 8.250 nan 0.000 0.439 269 Y N -0.754 119.310 120.300 -0.392 0.000 2.184 269 Y HA -0.156 4.622 4.550 0.381 0.000 0.290 269 Y C 1.855 177.317 175.900 -0.730 0.000 1.129 269 Y CA 0.470 58.171 58.100 -0.666 0.000 1.144 269 Y CB 0.084 37.829 38.460 -1.192 0.000 0.995 269 Y HN -0.037 nan 8.280 nan 0.000 0.513 270 F N -0.660 119.305 119.950 0.025 0.000 2.746 270 F HA 0.081 4.836 4.527 0.379 0.000 0.297 270 F C 1.080 176.827 175.800 -0.088 0.000 1.113 270 F CA 0.114 58.071 58.000 -0.071 0.000 1.367 270 F CB -0.137 38.753 39.000 -0.184 0.000 1.111 270 F HN -0.185 nan 8.300 nan 0.000 0.590 271 T N -3.810 110.752 114.554 0.013 0.000 2.940 271 T HA 0.415 4.993 4.350 0.380 0.000 0.288 271 T C -0.054 174.555 174.700 -0.152 0.000 1.045 271 T CA -0.449 61.680 62.100 0.049 0.000 1.018 271 T CB 1.219 70.144 68.868 0.095 0.000 1.151 271 T HN -0.045 nan 8.240 nan 0.000 0.529 272 F N 0.457 120.457 119.950 0.083 0.000 2.639 272 F HA 0.412 5.167 4.527 0.380 0.000 0.300 272 F C 0.600 176.445 175.800 0.075 0.000 1.109 272 F CA -0.733 57.313 58.000 0.077 0.000 1.335 272 F CB 0.086 39.129 39.000 0.071 0.000 1.014 272 F HN 0.193 nan 8.300 nan 0.000 0.537 273 L N 0.711 122.028 121.223 0.157 0.000 2.426 273 L HA 0.148 4.716 4.340 0.380 0.000 0.271 273 L C 1.104 178.045 176.870 0.118 0.000 1.169 273 L CA -0.424 54.492 54.840 0.127 0.000 0.836 273 L CB 0.640 42.766 42.059 0.111 0.000 1.112 273 L HN 0.208 nan 8.230 nan 0.000 0.465 274 S N 2.031 117.782 115.700 0.086 0.000 2.626 274 S HA 0.078 4.776 4.470 0.380 0.000 0.257 274 S C 0.904 175.528 174.600 0.039 0.000 1.288 274 S CA -0.473 57.750 58.200 0.039 0.000 0.980 274 S CB 1.146 64.342 63.200 -0.006 0.000 0.975 274 S HN 0.710 nan 8.310 nan 0.000 0.577 275 K N 0.297 120.621 120.400 -0.127 0.000 2.057 275 K HA -0.098 4.450 4.320 0.380 0.000 0.206 275 K C 2.213 178.735 176.600 -0.130 0.000 1.050 275 K CA 1.513 57.575 56.287 -0.375 0.000 0.935 275 K CB -0.410 31.549 32.500 -0.902 0.000 0.715 275 K HN 0.643 nan 8.250 nan 0.000 0.439 276 E N 0.558 120.688 120.200 -0.117 0.000 2.150 276 E HA -0.147 4.431 4.350 0.380 0.000 0.193 276 E C 1.762 178.365 176.600 0.005 0.000 0.985 276 E CA 1.510 57.878 56.400 -0.053 0.000 0.814 276 E CB -0.203 29.462 29.700 -0.058 0.000 0.752 276 E HN 0.553 nan 8.360 nan 0.000 0.466 277 E N 0.012 120.228 120.200 0.027 0.000 2.072 277 E HA -0.022 4.556 4.350 0.380 0.000 0.190 277 E C 2.216 178.862 176.600 0.075 0.000 0.982 277 E CA 0.968 57.397 56.400 0.050 0.000 0.803 277 E CB -0.216 29.518 29.700 0.057 0.000 0.755 277 E HN 0.348 nan 8.360 nan 0.000 0.453 278 I N 1.447 122.090 120.570 0.121 0.000 2.226 278 I HA -0.267 4.131 4.170 0.380 0.000 0.245 278 I C 2.272 178.472 176.117 0.138 0.000 1.100 278 I CA 1.290 62.687 61.300 0.160 0.000 1.374 278 I CB -0.150 38.028 38.000 0.297 0.000 1.057 278 I HN 0.098 nan 8.210 nan 0.000 0.413 279 E N 0.738 121.021 120.200 0.139 0.000 2.051 279 E HA -0.222 4.356 4.350 0.380 0.000 0.192 279 E C 2.384 179.019 176.600 0.058 0.000 0.991 279 E CA 1.252 57.715 56.400 0.104 0.000 0.799 279 E CB -0.216 29.529 29.700 0.074 0.000 0.748 279 E HN 0.512 nan 8.360 nan 0.000 0.449 280 A N 1.134 123.981 122.820 0.044 0.000 1.917 280 A HA -0.211 4.337 4.320 0.380 0.000 0.219 280 A C 2.178 179.780 177.584 0.030 0.000 1.182 280 A CA 1.287 53.342 52.037 0.030 0.000 0.633 280 A CB -0.728 18.288 19.000 0.026 0.000 0.819 280 A HN 0.175 nan 8.150 nan 0.000 0.448 281 L N -1.161 120.085 121.223 0.037 0.000 2.141 281 L HA -0.179 4.389 4.340 0.380 0.000 0.209 281 L C 2.590 179.470 176.870 0.018 0.000 1.094 281 L CA 1.661 56.518 54.840 0.028 0.000 0.763 281 L CB -0.323 41.757 42.059 0.034 0.000 0.908 281 L HN 0.605 nan 8.230 nan 0.000 0.437 282 E N -0.286 119.929 120.200 0.024 0.000 2.110 282 E HA -0.271 4.307 4.350 0.380 0.000 0.193 282 E C 2.135 178.738 176.600 0.006 0.000 0.988 282 E CA 1.186 57.593 56.400 0.012 0.000 0.804 282 E CB 0.182 29.898 29.700 0.025 0.000 0.745 282 E HN 0.419 nan 8.360 nan 0.000 0.458 283 Q N -0.319 119.489 119.800 0.012 0.000 2.137 283 Q HA -0.069 4.499 4.340 0.380 0.000 0.198 283 Q C 2.257 178.259 176.000 0.004 0.000 0.960 283 Q CA 1.976 57.784 55.803 0.008 0.000 0.847 283 Q CB -0.167 28.578 28.738 0.011 0.000 0.915 283 Q HN 0.469 nan 8.270 nan 0.000 0.448 284 E N 0.674 120.878 120.200 0.007 0.000 2.150 284 E HA -0.103 4.475 4.350 0.380 0.000 0.193 284 E C 1.738 178.338 176.600 -0.000 0.000 0.985 284 E CA 1.209 57.612 56.400 0.005 0.000 0.814 284 E CB -0.714 28.993 29.700 0.011 0.000 0.752 284 E HN 0.340 nan 8.360 nan 0.000 0.466 285 L N -0.191 121.029 121.223 -0.005 0.000 2.156 285 L HA 0.091 4.659 4.340 0.380 0.000 0.208 285 L C 2.515 179.375 176.870 -0.017 0.000 1.095 285 L CA 2.152 56.983 54.840 -0.015 0.000 0.770 285 L CB -0.135 41.910 42.059 -0.024 0.000 0.914 285 L HN 0.313 nan 8.230 nan 0.000 0.439 286 R N -0.747 119.745 120.500 -0.013 0.000 2.062 286 R HA -0.140 4.428 4.340 0.380 0.000 0.231 286 R C 2.199 178.493 176.300 -0.010 0.000 1.136 286 R CA 1.786 57.879 56.100 -0.013 0.000 0.948 286 R CB -0.206 30.089 30.300 -0.009 0.000 0.845 286 R HN 0.350 nan 8.270 nan 0.000 0.430 287 E N -1.041 119.155 120.200 -0.006 0.000 2.158 287 E HA 0.088 4.666 4.350 0.380 0.000 0.191 287 E C 0.156 176.754 176.600 -0.003 0.000 0.982 287 E CA 0.875 57.273 56.400 -0.003 0.000 0.823 287 E CB 0.819 30.519 29.700 -0.000 0.000 0.766 287 E HN 0.541 nan 8.360 nan 0.000 0.468 288 A N 0.632 123.450 122.820 -0.003 0.000 3.370 288 A HA 0.403 4.951 4.320 0.380 0.000 0.295 288 A C -2.124 175.457 177.584 -0.005 0.000 1.030 288 A CA -0.914 51.121 52.037 -0.002 0.000 0.883 288 A CB 0.606 19.607 19.000 0.002 0.000 1.191 288 A HN 0.117 nan 8.150 nan 0.000 0.507 289 P HA 0.074 nan 4.420 nan 0.000 0.237 289 P C 0.922 178.213 177.300 -0.014 0.000 1.178 289 P CA 1.568 64.659 63.100 -0.015 0.000 0.766 289 P CB 0.298 31.985 31.700 -0.021 0.000 0.876 290 E N 0.465 120.660 120.200 -0.008 0.000 2.447 290 E HA -0.004 4.573 4.350 0.380 0.000 0.195 290 E C 1.997 178.597 176.600 0.001 0.000 1.028 290 E CA 0.401 56.798 56.400 -0.005 0.000 0.876 290 E CB -0.792 28.906 29.700 -0.003 0.000 0.885 290 E HN 0.056 nan 8.360 nan 0.000 0.500 291 K N -0.395 120.007 120.400 0.003 0.000 2.148 291 K HA 0.012 4.560 4.320 0.380 0.000 0.204 291 K C 1.016 177.623 176.600 0.012 0.000 1.050 291 K CA 0.541 56.834 56.287 0.010 0.000 0.942 291 K CB -0.314 32.193 32.500 0.012 0.000 0.724 291 K HN 0.531 nan 8.250 nan 0.000 0.446 292 R N -1.918 118.584 120.500 0.003 0.000 3.531 292 R HA -0.227 4.341 4.340 0.380 0.000 0.280 292 R C 1.065 177.369 176.300 0.007 0.000 1.130 292 R CA 0.466 56.565 56.100 -0.002 0.000 0.757 292 R CB -2.254 28.044 30.300 -0.003 0.000 1.218 292 R HN 0.457 nan 8.270 nan 0.000 0.454 293 A N 0.226 123.053 122.820 0.012 0.000 1.902 293 A HA -0.039 4.509 4.320 0.380 0.000 0.217 293 A C 2.235 179.831 177.584 0.020 0.000 1.181 293 A CA 1.834 53.884 52.037 0.021 0.000 0.623 293 A CB -0.292 18.720 19.000 0.021 0.000 0.818 293 A HN 0.599 nan 8.150 nan 0.000 0.443 294 A N -1.002 121.823 122.820 0.009 0.000 1.902 294 A HA -0.173 4.375 4.320 0.380 0.000 0.217 294 A C 2.103 179.691 177.584 0.007 0.000 1.181 294 A CA 1.886 53.927 52.037 0.007 0.000 0.623 294 A CB -0.527 18.468 19.000 -0.009 0.000 0.818 294 A HN 0.528 nan 8.150 nan 0.000 0.443 295 Q N -0.292 119.503 119.800 -0.007 0.000 2.124 295 Q HA -0.109 4.459 4.340 0.380 0.000 0.202 295 Q C 2.329 178.317 176.000 -0.021 0.000 0.977 295 Q CA 2.129 57.921 55.803 -0.018 0.000 0.850 295 Q CB -0.160 28.553 28.738 -0.042 0.000 0.901 295 Q HN 0.553 nan 8.270 nan 0.000 0.429 296 K N -0.820 119.581 120.400 0.002 0.000 2.116 296 K HA -0.008 4.540 4.320 0.380 0.000 0.203 296 K C 2.345 178.974 176.600 0.047 0.000 1.052 296 K CA 1.408 57.709 56.287 0.023 0.000 0.952 296 K CB -1.036 31.511 32.500 0.078 0.000 0.729 296 K HN 0.425 nan 8.250 nan 0.000 0.446 297 T N 1.942 116.525 114.554 0.048 0.000 2.720 297 T HA -0.127 4.451 4.350 0.380 0.000 0.268 297 T C 1.814 176.541 174.700 0.044 0.000 1.037 297 T CA 1.530 63.665 62.100 0.058 0.000 1.144 297 T CB -0.396 68.505 68.868 0.055 0.000 0.864 297 T HN 0.167 nan 8.240 nan 0.000 0.444 298 L N 1.705 122.941 121.223 0.022 0.000 1.994 298 L HA 0.093 4.661 4.340 0.380 0.000 0.208 298 L C 2.689 179.507 176.870 -0.085 0.000 1.071 298 L CA 2.055 56.886 54.840 -0.016 0.000 0.745 298 L CB -1.211 40.871 42.059 0.038 0.000 0.892 298 L HN 0.216 nan 8.230 nan 0.000 0.431 299 A N -0.655 122.138 122.820 -0.046 0.000 1.917 299 A HA -0.280 4.268 4.320 0.380 0.000 0.219 299 A C 2.165 179.807 177.584 0.096 0.000 1.182 299 A CA 2.168 54.163 52.037 -0.071 0.000 0.633 299 A CB -0.778 17.980 19.000 -0.402 0.000 0.819 299 A HN 0.671 nan 8.150 nan 0.000 0.448 300 E N -0.745 119.551 120.200 0.160 0.000 2.047 300 E HA -0.158 4.420 4.350 0.380 0.000 0.191 300 E C 2.135 178.842 176.600 0.178 0.000 0.987 300 E CA 1.019 57.565 56.400 0.243 0.000 0.799 300 E CB -0.130 29.693 29.700 0.204 0.000 0.752 300 E HN 0.501 nan 8.360 nan 0.000 0.449 301 E N 0.451 120.718 120.200 0.113 0.000 2.023 301 E HA -0.165 4.413 4.350 0.380 0.000 0.196 301 E C 2.350 179.015 176.600 0.107 0.000 1.003 301 E CA 1.112 57.575 56.400 0.106 0.000 0.809 301 E CB -0.372 29.379 29.700 0.085 0.000 0.755 301 E HN 0.133 nan 8.360 nan 0.000 0.449 302 V N 1.105 121.021 119.914 0.003 0.000 2.358 302 V HA -0.196 4.152 4.120 0.380 0.000 0.246 302 V C 2.383 178.649 176.094 0.287 0.000 1.047 302 V CA 2.076 64.365 62.300 -0.017 0.000 1.035 302 V CB -1.133 30.318 31.823 -0.620 0.000 0.658 302 V HN 0.233 nan 8.190 nan 0.000 0.452 303 T N -0.487 114.307 114.554 0.400 0.000 2.788 303 T HA -0.208 4.370 4.350 0.380 0.000 0.268 303 T C 1.947 176.818 174.700 0.285 0.000 1.044 303 T CA 1.425 63.851 62.100 0.543 0.000 1.139 303 T CB -0.198 69.076 68.868 0.678 0.000 0.867 303 T HN 0.392 nan 8.240 nan 0.000 0.454 304 K N 0.544 121.074 120.400 0.216 0.000 2.057 304 K HA 0.044 4.592 4.320 0.380 0.000 0.206 304 K C 2.302 178.951 176.600 0.081 0.000 1.050 304 K CA 0.868 57.237 56.287 0.135 0.000 0.935 304 K CB -0.385 32.186 32.500 0.119 0.000 0.715 304 K HN 0.295 nan 8.250 nan 0.000 0.439 305 L N 0.450 121.741 121.223 0.113 0.000 1.971 305 L HA -0.264 4.304 4.340 0.380 0.000 0.215 305 L C 2.375 179.258 176.870 0.021 0.000 1.072 305 L CA 1.402 56.313 54.840 0.119 0.000 0.758 305 L CB -0.457 41.755 42.059 0.256 0.000 0.889 305 L HN 0.013 nan 8.230 nan 0.000 0.433 306 V N -1.543 118.378 119.914 0.013 0.000 2.323 306 V HA -0.225 4.123 4.120 0.380 0.000 0.244 306 V C 2.018 177.835 176.094 -0.461 0.000 1.041 306 V CA 1.569 63.712 62.300 -0.262 0.000 1.025 306 V CB -0.602 30.914 31.823 -0.511 0.000 0.656 306 V HN 0.476 nan 8.190 nan 0.000 0.451 307 H N -0.614 118.386 119.070 -0.116 0.000 2.885 307 H HA 0.448 5.232 4.556 0.380 0.000 0.260 307 H C 1.171 176.469 175.328 -0.050 0.000 0.985 307 H CA 0.879 56.866 56.048 -0.101 0.000 1.210 307 H CB 0.882 30.588 29.762 -0.094 0.000 1.466 307 H HN 0.492 nan 8.280 nan 0.000 0.493 308 G N 1.467 110.308 108.800 0.068 0.000 2.699 308 G HA2 -0.217 3.971 3.960 0.380 0.000 0.686 308 G HA3 -0.217 3.971 3.960 0.380 0.000 0.686 308 G C 0.554 175.500 174.900 0.077 0.000 1.301 308 G CA -0.117 45.011 45.100 0.045 0.000 0.816 308 G HN 0.123 nan 8.290 nan 0.000 0.595 309 E N 0.589 120.823 120.200 0.057 0.000 2.070 309 E HA -0.186 4.392 4.350 0.380 0.000 0.197 309 E C 2.923 179.551 176.600 0.047 0.000 1.004 309 E CA 2.605 59.039 56.400 0.056 0.000 0.805 309 E CB -0.428 29.295 29.700 0.038 0.000 0.744 309 E HN 0.991 nan 8.360 nan 0.000 0.451 310 E N 0.695 120.915 120.200 0.033 0.000 2.072 310 E HA -0.034 4.544 4.350 0.380 0.000 0.191 310 E C 2.092 178.705 176.600 0.021 0.000 0.985 310 E CA 1.485 57.898 56.400 0.021 0.000 0.801 310 E CB -0.745 28.962 29.700 0.011 0.000 0.750 310 E HN 0.319 nan 8.360 nan 0.000 0.452 311 A N 0.328 123.169 122.820 0.036 0.000 1.902 311 A HA 0.064 4.612 4.320 0.380 0.000 0.217 311 A C 2.461 180.077 177.584 0.055 0.000 1.181 311 A CA 1.835 53.893 52.037 0.036 0.000 0.623 311 A CB -0.489 18.546 19.000 0.057 0.000 0.818 311 A HN 0.640 nan 8.150 nan 0.000 0.443 312 L N -0.269 121.007 121.223 0.088 0.000 2.046 312 L HA -0.105 4.463 4.340 0.380 0.000 0.208 312 L C 2.357 179.222 176.870 -0.007 0.000 1.077 312 L CA 1.918 56.813 54.840 0.091 0.000 0.747 312 L CB -0.627 41.515 42.059 0.139 0.000 0.896 312 L HN 0.336 nan 8.230 nan 0.000 0.432 313 R N -0.857 119.647 120.500 0.007 0.000 2.091 313 R HA -0.182 4.386 4.340 0.380 0.000 0.238 313 R C 2.279 178.555 176.300 -0.039 0.000 1.136 313 R CA 2.052 58.145 56.100 -0.012 0.000 0.959 313 R CB -0.286 30.016 30.300 0.003 0.000 0.856 313 R HN 0.607 nan 8.270 nan 0.000 0.437 314 Q N -0.432 119.349 119.800 -0.032 0.000 2.046 314 Q HA -0.081 4.487 4.340 0.380 0.000 0.200 314 Q C 2.211 178.176 176.000 -0.059 0.000 0.975 314 Q CA 1.371 57.151 55.803 -0.038 0.000 0.836 314 Q CB -0.132 28.594 28.738 -0.021 0.000 0.896 314 Q HN 0.332 nan 8.270 nan 0.000 0.428 315 A N 1.132 123.910 122.820 -0.069 0.000 1.917 315 A HA -0.209 4.339 4.320 0.380 0.000 0.219 315 A C 2.044 179.447 177.584 -0.301 0.000 1.182 315 A CA 1.331 53.301 52.037 -0.111 0.000 0.633 315 A CB -0.697 18.193 19.000 -0.184 0.000 0.819 315 A HN 0.310 nan 8.150 nan 0.000 0.448 316 I N -0.344 120.004 120.570 -0.369 0.000 2.202 316 I HA -0.274 4.124 4.170 0.380 0.000 0.242 316 I C 2.777 178.834 176.117 -0.099 0.000 1.091 316 I CA 1.782 62.915 61.300 -0.279 0.000 1.368 316 I CB -0.323 37.584 38.000 -0.155 0.000 1.058 316 I HN 0.503 nan 8.210 nan 0.000 0.410 317 R N 1.337 121.790 120.500 -0.078 0.000 2.115 317 R HA -0.028 4.540 4.340 0.380 0.000 0.226 317 R C 2.019 178.280 176.300 -0.064 0.000 1.100 317 R CA 1.151 57.222 56.100 -0.048 0.000 0.980 317 R CB -0.608 29.670 30.300 -0.037 0.000 0.875 317 R HN 0.295 nan 8.270 nan 0.000 0.445 318 I N 2.014 122.527 120.570 -0.095 0.000 2.493 318 I HA -0.093 4.305 4.170 0.380 0.000 0.254 318 I C 1.731 177.757 176.117 -0.151 0.000 1.160 318 I CA 0.673 61.864 61.300 -0.182 0.000 1.445 318 I CB -0.657 37.142 38.000 -0.335 0.000 1.086 318 I HN 0.409 nan 8.210 nan 0.000 0.433 319 S N 0.000 115.707 115.700 0.011 0.000 2.498 319 S HA 0.000 4.698 4.470 0.380 0.000 0.327 319 S CA 0.000 58.298 58.200 0.163 0.000 1.107 319 S CB 0.000 63.373 63.200 0.288 0.000 0.593 319 S HN 0.000 nan 8.310 nan 0.000 0.517