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 1p44_1_F DATA FIRST_RESID 2 DATA SEQUENCE TGLLDGKRIL VSGIITDSSI AFHIARVAQE QGAQLVLTGF DRLRLIQRIT DATA SEQUENCE DRLPAKAPLL ELDVQNEEHL ASLAGRVTEA IGAGNKLDGV VHSIGFMPQT DATA SEQUENCE GMGINPFFDA PYADVSKGIH ISAYSYASMA KALLPIMNPG GSIVGMDFDP DATA SEQUENCE SRAMPAYNWM TVAKSALESV NRFVAREAGK YGVRSNLVAA GPIRTLAMSA DATA SEQUENCE IVGGALGEEA GAQIQLLEEG WDQRAPIGWN MKDATPVAKT VCALLSDWLP DATA SEQUENCE ATTGDIIYAD GGAHTQLL 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.715 174.700 0.025 0.000 1.109 2 T CA 0.000 62.112 62.100 0.020 0.000 1.349 2 T CB 0.000 68.881 68.868 0.022 0.000 0.612 3 G N -0.535 108.282 108.800 0.030 0.000 2.472 3 G HA2 0.316 4.276 3.960 0.000 0.000 0.205 3 G HA3 0.316 4.276 3.960 0.000 0.000 0.205 3 G C 0.341 175.277 174.900 0.060 0.000 1.270 3 G CA 0.340 45.461 45.100 0.035 0.000 0.974 3 G HN 1.692 nan 8.290 nan 0.000 0.542 4 L N -0.542 120.724 121.223 0.071 0.000 2.731 4 L HA 0.472 4.812 4.340 0.000 0.000 0.240 4 L C 0.830 177.774 176.870 0.122 0.000 1.120 4 L CA 0.573 55.486 54.840 0.123 0.000 0.913 4 L CB -0.123 42.003 42.059 0.112 0.000 1.213 4 L HN 0.496 nan 8.230 nan 0.000 0.515 5 L N 0.429 121.697 121.223 0.074 0.000 3.366 5 L HA 0.301 4.641 4.340 0.000 0.000 0.304 5 L C -0.192 176.698 176.870 0.034 0.000 1.292 5 L CA -0.138 54.734 54.840 0.053 0.000 1.012 5 L CB -0.081 42.002 42.059 0.041 0.000 1.414 5 L HN 0.111 nan 8.230 nan 0.000 0.603 6 D N 0.676 121.098 120.400 0.038 0.000 2.450 6 D HA 0.376 5.016 4.640 0.000 0.000 0.247 6 D C 1.484 177.794 176.300 0.018 0.000 1.162 6 D CA 1.703 55.718 54.000 0.025 0.000 0.879 6 D CB 0.834 41.652 40.800 0.029 0.000 1.163 6 D HN 0.446 nan 8.370 nan 0.000 0.472 7 G N 3.160 111.966 108.800 0.010 0.000 2.195 7 G HA2 -0.233 3.727 3.960 0.000 0.000 0.246 7 G HA3 -0.233 3.727 3.960 0.000 0.000 0.246 7 G C 0.115 175.016 174.900 0.001 0.000 0.984 7 G CA -0.077 45.026 45.100 0.005 0.000 0.633 7 G HN 0.517 nan 8.290 nan 0.000 0.525 8 K N 0.794 121.196 120.400 0.003 0.000 2.205 8 K HA 0.472 4.792 4.320 0.000 0.000 0.279 8 K C 0.181 176.780 176.600 -0.003 0.000 1.027 8 K CA -0.511 55.776 56.287 0.000 0.000 0.932 8 K CB 0.915 33.418 32.500 0.005 0.000 1.032 8 K HN 0.137 nan 8.250 nan 0.000 0.466 9 R N 3.200 123.696 120.500 -0.007 0.000 2.229 9 R HA 0.458 4.798 4.340 0.000 0.000 0.332 9 R C 0.103 176.397 176.300 -0.010 0.000 0.989 9 R CA -0.455 55.639 56.100 -0.009 0.000 0.842 9 R CB 0.217 30.510 30.300 -0.011 0.000 1.119 9 R HN 0.566 nan 8.270 nan 0.000 0.456 10 I N 3.628 124.192 120.570 -0.009 0.000 2.465 10 I HA 0.352 4.523 4.170 0.000 0.000 0.291 10 I C -0.078 176.033 176.117 -0.010 0.000 1.014 10 I CA -0.987 60.308 61.300 -0.007 0.000 1.093 10 I CB 2.381 40.380 38.000 -0.001 0.000 1.267 10 I HN 0.281 nan 8.210 nan 0.000 0.431 11 L N 7.512 128.730 121.223 -0.009 0.000 2.275 11 L HA 0.614 4.954 4.340 0.000 0.000 0.288 11 L C -1.154 175.716 176.870 -0.001 0.000 1.046 11 L CA -0.426 54.409 54.840 -0.009 0.000 0.805 11 L CB 1.182 43.233 42.059 -0.014 0.000 1.193 11 L HN 0.340 nan 8.230 nan 0.000 0.426 12 V N 4.257 124.170 119.914 -0.003 0.000 2.487 12 V HA 0.527 4.647 4.120 0.000 0.000 0.298 12 V C -0.061 176.031 176.094 -0.003 0.000 1.028 12 V CA -0.384 61.918 62.300 0.003 0.000 0.860 12 V CB 1.824 33.645 31.823 -0.003 0.000 0.991 12 V HN 0.915 nan 8.190 nan 0.000 0.427 13 S N 2.365 118.060 115.700 -0.009 0.000 2.607 13 S HA 0.885 5.355 4.470 0.000 0.000 0.303 13 S C 0.588 175.164 174.600 -0.040 0.000 1.086 13 S CA 0.064 58.244 58.200 -0.034 0.000 0.995 13 S CB 1.946 65.103 63.200 -0.072 0.000 1.084 13 S HN 2.187 nan 8.310 nan 0.000 0.507 14 G N 0.332 109.106 108.800 -0.043 0.000 2.168 14 G HA2 -0.143 3.817 3.960 0.000 0.000 0.197 14 G HA3 -0.143 3.817 3.960 0.000 0.000 0.197 14 G C -0.243 174.667 174.900 0.016 0.000 0.997 14 G CA -0.206 44.874 45.100 -0.032 0.000 0.658 14 G HN 0.814 nan 8.290 nan 0.000 0.513 15 I N 0.707 121.299 120.570 0.037 0.000 2.315 15 I HA 0.508 4.678 4.170 0.000 0.000 0.291 15 I C 1.171 177.312 176.117 0.040 0.000 1.006 15 I CA -0.627 60.711 61.300 0.063 0.000 1.265 15 I CB 1.341 39.411 38.000 0.117 0.000 1.387 15 I HN 0.072 nan 8.210 nan 0.000 0.475 16 I N 4.445 125.028 120.570 0.022 0.000 4.433 16 I HA 0.128 4.298 4.170 0.000 0.000 0.322 16 I C 0.562 176.661 176.117 -0.030 0.000 1.284 16 I CA 0.643 61.950 61.300 0.012 0.000 1.269 16 I CB 0.850 38.870 38.000 0.034 0.000 1.219 16 I HN 0.674 nan 8.210 nan 0.000 0.436 17 T N -2.734 111.783 114.554 -0.061 0.000 2.889 17 T HA 0.259 4.609 4.350 0.000 0.000 0.315 17 T C 0.175 174.721 174.700 -0.257 0.000 1.291 17 T CA -0.029 61.992 62.100 -0.132 0.000 1.028 17 T CB 1.116 69.933 68.868 -0.085 0.000 1.235 17 T HN 0.218 nan 8.240 nan 0.000 0.491 18 D N 0.893 121.026 120.400 -0.446 0.000 2.417 18 D HA -0.066 4.574 4.640 0.000 0.000 0.225 18 D C 1.404 177.442 176.300 -0.437 0.000 0.983 18 D CA 1.094 54.580 54.000 -0.856 0.000 0.949 18 D CB 0.056 40.421 40.800 -0.726 0.000 0.879 18 D HN 0.414 nan 8.370 nan 0.000 0.520 19 S N -1.145 114.455 115.700 -0.167 0.000 2.523 19 S HA 0.153 4.623 4.470 0.000 0.000 0.217 19 S C 0.393 175.054 174.600 0.102 0.000 0.996 19 S CA -0.650 57.566 58.200 0.026 0.000 0.921 19 S CB -0.156 63.051 63.200 0.012 0.000 0.829 19 S HN 0.169 nan 8.310 nan 0.000 0.495 20 S N 2.069 117.805 115.700 0.059 0.000 2.533 20 S HA 0.252 4.722 4.470 0.000 0.000 0.282 20 S C 1.348 176.068 174.600 0.199 0.000 1.304 20 S CA -0.280 57.986 58.200 0.110 0.000 1.063 20 S CB 0.449 63.699 63.200 0.083 0.000 0.881 20 S HN 0.449 nan 8.310 nan 0.000 0.493 21 I N 2.204 122.878 120.570 0.175 0.000 2.399 21 I HA -0.279 3.891 4.170 0.000 0.000 0.254 21 I C 2.368 178.587 176.117 0.170 0.000 1.146 21 I CA 1.255 62.672 61.300 0.195 0.000 1.412 21 I CB -0.471 37.605 38.000 0.127 0.000 1.076 21 I HN 0.753 nan 8.210 nan 0.000 0.432 22 A N 0.028 122.926 122.820 0.129 0.000 2.119 22 A HA -0.181 4.139 4.320 0.000 0.000 0.217 22 A C 2.099 179.739 177.584 0.093 0.000 1.153 22 A CA 0.943 53.037 52.037 0.094 0.000 0.692 22 A CB -0.622 18.419 19.000 0.068 0.000 0.799 22 A HN 0.503 nan 8.150 nan 0.000 0.458 23 F N -0.912 119.007 119.950 -0.053 0.000 2.473 23 F HA 0.050 4.577 4.527 -0.000 0.000 0.294 23 F C 2.214 177.885 175.800 -0.214 0.000 1.103 23 F CA 1.030 58.941 58.000 -0.148 0.000 1.442 23 F CB 0.058 38.929 39.000 -0.216 0.000 1.097 23 F HN 0.322 nan 8.300 nan 0.000 0.547 24 H N 0.021 119.128 119.070 0.063 0.000 2.482 24 H HA 0.092 4.648 4.556 0.000 0.000 0.286 24 H C 2.293 177.579 175.328 -0.069 0.000 1.017 24 H CA 1.585 57.623 56.048 -0.017 0.000 1.322 24 H CB 0.027 29.828 29.762 0.064 0.000 1.426 24 H HN 0.344 nan 8.280 nan 0.000 0.546 25 I N 0.359 120.957 120.570 0.048 0.000 2.406 25 I HA -0.125 4.045 4.170 0.000 0.000 0.249 25 I C 2.691 178.777 176.117 -0.052 0.000 1.122 25 I CA 0.791 62.103 61.300 0.021 0.000 1.431 25 I CB -0.144 37.883 38.000 0.045 0.000 1.087 25 I HN 0.097 nan 8.210 nan 0.000 0.424 26 A N 0.880 123.623 122.820 -0.128 0.000 1.929 26 A HA -0.163 4.157 4.320 0.000 0.000 0.216 26 A C 2.479 179.918 177.584 -0.242 0.000 1.176 26 A CA 1.048 52.980 52.037 -0.175 0.000 0.628 26 A CB -0.481 18.393 19.000 -0.210 0.000 0.816 26 A HN 0.271 nan 8.150 nan 0.000 0.444 27 R N 0.220 120.497 120.500 -0.371 0.000 2.075 27 R HA -0.115 4.225 4.340 0.000 0.000 0.230 27 R C 1.947 178.159 176.300 -0.146 0.000 1.140 27 R CA 2.241 58.143 56.100 -0.330 0.000 0.928 27 R CB -0.820 29.256 30.300 -0.375 0.000 0.834 27 R HN 0.283 nan 8.270 nan 0.000 0.429 28 V N 1.820 121.683 119.914 -0.084 0.000 2.392 28 V HA -0.261 3.859 4.120 0.000 0.000 0.249 28 V C 2.700 178.777 176.094 -0.029 0.000 1.059 28 V CA 1.890 64.172 62.300 -0.031 0.000 1.051 28 V CB -1.077 30.748 31.823 0.003 0.000 0.658 28 V HN 0.551 nan 8.190 nan 0.000 0.455 29 A N -0.330 122.466 122.820 -0.039 0.000 1.865 29 A HA -0.331 3.989 4.320 0.000 0.000 0.217 29 A C 2.197 179.765 177.584 -0.027 0.000 1.191 29 A CA 2.219 54.242 52.037 -0.024 0.000 0.623 29 A CB -0.602 18.380 19.000 -0.030 0.000 0.826 29 A HN 0.621 nan 8.150 nan 0.000 0.444 30 Q N -0.735 119.036 119.800 -0.050 0.000 2.226 30 Q HA -0.190 4.150 4.340 0.000 0.000 0.204 30 Q C 1.960 177.943 176.000 -0.028 0.000 0.975 30 Q CA 1.435 57.213 55.803 -0.041 0.000 0.866 30 Q CB -0.175 28.527 28.738 -0.060 0.000 0.915 30 Q HN 0.766 nan 8.270 nan 0.000 0.440 31 E N 0.319 120.501 120.200 -0.030 0.000 2.110 31 E HA -0.158 4.192 4.350 0.000 0.000 0.193 31 E C 1.491 178.088 176.600 -0.004 0.000 0.988 31 E CA 0.654 57.044 56.400 -0.017 0.000 0.804 31 E CB 0.189 29.879 29.700 -0.016 0.000 0.745 31 E HN 0.223 nan 8.360 nan 0.000 0.458 32 Q N -0.566 119.235 119.800 0.001 0.000 2.322 32 Q HA 0.071 4.411 4.340 0.000 0.000 0.203 32 Q C 0.593 176.604 176.000 0.017 0.000 0.923 32 Q CA 0.561 56.373 55.803 0.015 0.000 0.949 32 Q CB 0.788 29.542 28.738 0.027 0.000 1.039 32 Q HN 0.419 nan 8.270 nan 0.000 0.496 33 G N 0.187 108.991 108.800 0.007 0.000 2.149 33 G HA2 -0.237 3.723 3.960 0.000 0.000 0.235 33 G HA3 -0.237 3.723 3.960 0.000 0.000 0.235 33 G C 0.160 175.063 174.900 0.005 0.000 1.018 33 G CA 0.201 45.305 45.100 0.007 0.000 0.728 33 G HN 0.556 nan 8.290 nan 0.000 0.508 34 A N -0.472 122.348 122.820 -0.000 0.000 2.293 34 A HA 0.787 5.107 4.320 0.000 0.000 0.302 34 A C 0.300 177.878 177.584 -0.010 0.000 1.119 34 A CA -0.349 51.687 52.037 -0.002 0.000 0.823 34 A CB 0.734 19.733 19.000 -0.002 0.000 1.097 34 A HN 0.305 nan 8.150 nan 0.000 0.491 35 Q N 1.829 121.623 119.800 -0.009 0.000 2.425 35 Q HA 0.389 4.729 4.340 0.000 0.000 0.254 35 Q C -0.761 175.231 176.000 -0.014 0.000 1.032 35 Q CA -0.023 55.773 55.803 -0.012 0.000 0.798 35 Q CB 1.197 29.930 28.738 -0.009 0.000 1.210 35 Q HN 0.666 nan 8.270 nan 0.000 0.491 36 L N 0.945 122.156 121.223 -0.020 0.000 2.468 36 L HA 0.620 4.960 4.340 0.000 0.000 0.254 36 L C 0.142 177.002 176.870 -0.017 0.000 1.171 36 L CA -0.996 53.831 54.840 -0.021 0.000 0.809 36 L CB 0.745 42.786 42.059 -0.030 0.000 1.155 36 L HN 0.127 nan 8.230 nan 0.000 0.473 37 V N 2.342 122.246 119.914 -0.016 0.000 2.577 37 V HA 0.377 4.497 4.120 0.000 0.000 0.294 37 V C -0.261 175.824 176.094 -0.014 0.000 1.052 37 V CA -0.350 61.941 62.300 -0.015 0.000 0.891 37 V CB 1.797 33.611 31.823 -0.015 0.000 1.017 37 V HN 0.493 nan 8.190 nan 0.000 0.436 38 L N 3.943 125.159 121.223 -0.011 0.000 2.344 38 L HA 0.871 5.211 4.340 0.000 0.000 0.272 38 L C 0.418 177.281 176.870 -0.011 0.000 1.035 38 L CA -0.383 54.453 54.840 -0.007 0.000 0.807 38 L CB 2.277 44.337 42.059 0.002 0.000 1.237 38 L HN 0.793 nan 8.230 nan 0.000 0.442 39 T N -1.254 113.293 114.554 -0.011 0.000 2.876 39 T HA 0.808 5.158 4.350 0.000 0.000 0.289 39 T C -0.285 174.411 174.700 -0.006 0.000 1.014 39 T CA -0.661 61.428 62.100 -0.019 0.000 0.986 39 T CB 2.044 70.896 68.868 -0.026 0.000 1.021 39 T HN 0.755 nan 8.240 nan 0.000 0.458 40 G N 1.054 109.852 108.800 -0.003 0.000 2.658 40 G HA2 0.629 4.589 3.960 0.000 0.000 0.292 40 G HA3 0.629 4.589 3.960 0.000 0.000 0.292 40 G C -1.020 173.941 174.900 0.100 0.000 1.320 40 G CA -0.874 44.246 45.100 0.035 0.000 0.933 40 G HN 0.568 nan 8.290 nan 0.000 0.476 41 F N 0.364 120.269 119.950 -0.076 0.000 2.451 41 F HA 0.243 4.770 4.527 0.000 0.000 0.174 41 F C 1.986 177.740 175.800 -0.077 0.000 0.806 41 F CA 0.722 58.673 58.000 -0.082 0.000 0.999 41 F CB 0.288 39.235 39.000 -0.089 0.000 2.275 41 F HN 0.450 nan 8.300 nan 0.000 0.714 42 D N -0.377 119.615 120.400 -0.679 0.000 2.349 42 D HA 0.012 4.652 4.640 0.000 0.000 0.214 42 D C 1.082 177.215 176.300 -0.279 0.000 1.063 42 D CA 0.360 54.027 54.000 -0.554 0.000 0.847 42 D CB -0.584 39.731 40.800 -0.809 0.000 0.933 42 D HN 0.296 nan 8.370 nan 0.000 0.513 43 R N 0.752 121.146 120.500 -0.176 0.000 2.978 43 R HA 0.180 4.520 4.340 0.000 0.000 0.298 43 R C 1.516 177.775 176.300 -0.069 0.000 1.296 43 R CA -0.359 55.678 56.100 -0.104 0.000 1.181 43 R CB -0.066 30.193 30.300 -0.068 0.000 1.348 43 R HN 0.066 nan 8.270 nan 0.000 0.585 44 L N 0.595 121.772 121.223 -0.077 0.000 2.064 44 L HA -0.302 4.038 4.340 0.000 0.000 0.216 44 L C 1.989 178.835 176.870 -0.041 0.000 1.077 44 L CA 2.023 56.831 54.840 -0.054 0.000 0.766 44 L CB -0.298 41.722 42.059 -0.065 0.000 0.890 44 L HN 0.337 nan 8.230 nan 0.000 0.435 45 R N -0.390 120.083 120.500 -0.044 0.000 2.100 45 R HA -0.033 4.307 4.340 0.000 0.000 0.220 45 R C 2.038 178.319 176.300 -0.031 0.000 1.091 45 R CA 0.680 56.760 56.100 -0.034 0.000 0.986 45 R CB -0.647 29.633 30.300 -0.034 0.000 0.888 45 R HN 0.419 nan 8.270 nan 0.000 0.444 46 L N 0.616 121.816 121.223 -0.037 0.000 2.610 46 L HA 0.112 4.453 4.340 0.000 0.000 0.232 46 L C 1.467 178.318 176.870 -0.032 0.000 1.149 46 L CA 0.427 55.246 54.840 -0.035 0.000 0.872 46 L CB 0.116 42.151 42.059 -0.040 0.000 0.992 46 L HN 0.089 nan 8.230 nan 0.000 0.447 47 I N -1.516 119.038 120.570 -0.026 0.000 3.039 47 I HA -0.116 4.054 4.170 0.000 0.000 0.270 47 I C 2.151 178.265 176.117 -0.005 0.000 1.150 47 I CA 0.263 61.554 61.300 -0.015 0.000 1.448 47 I CB -0.002 37.995 38.000 -0.005 0.000 1.197 47 I HN 0.275 nan 8.210 nan 0.000 0.450 48 Q N 1.382 121.178 119.800 -0.007 0.000 2.297 48 Q HA -0.239 4.101 4.340 0.000 0.000 0.208 48 Q C 2.303 178.305 176.000 0.003 0.000 0.981 48 Q CA 1.353 57.157 55.803 0.000 0.000 0.876 48 Q CB 0.071 28.805 28.738 -0.007 0.000 0.921 48 Q HN 0.263 nan 8.270 nan 0.000 0.446 49 R N 0.415 120.911 120.500 -0.008 0.000 2.093 49 R HA 0.007 4.347 4.340 0.000 0.000 0.224 49 R C 1.997 178.290 176.300 -0.012 0.000 1.101 49 R CA 0.773 56.867 56.100 -0.011 0.000 0.979 49 R CB -0.262 30.026 30.300 -0.021 0.000 0.877 49 R HN 0.383 nan 8.270 nan 0.000 0.441 50 I N 0.958 121.511 120.570 -0.028 0.000 2.500 50 I HA -0.187 3.983 4.170 0.000 0.000 0.252 50 I C 1.661 177.805 176.117 0.046 0.000 1.142 50 I CA 1.507 62.767 61.300 -0.067 0.000 1.451 50 I CB -0.265 37.641 38.000 -0.157 0.000 1.093 50 I HN 0.223 nan 8.210 nan 0.000 0.430 51 T N -2.908 111.701 114.554 0.092 0.000 3.155 51 T HA -0.102 4.248 4.350 0.000 0.000 0.264 51 T C 1.220 175.997 174.700 0.127 0.000 1.160 51 T CA 0.665 62.865 62.100 0.167 0.000 1.075 51 T CB -0.335 68.588 68.868 0.092 0.000 0.921 51 T HN 0.230 nan 8.240 nan 0.000 0.533 52 D N 1.558 122.012 120.400 0.090 0.000 2.249 52 D HA 0.054 4.694 4.640 0.000 0.000 0.205 52 D C 2.311 178.665 176.300 0.091 0.000 0.962 52 D CA 0.446 54.484 54.000 0.063 0.000 0.860 52 D CB -0.069 40.750 40.800 0.032 0.000 0.955 52 D HN 0.456 nan 8.370 nan 0.000 0.505 53 R N 0.238 120.827 120.500 0.149 0.000 2.152 53 R HA 0.018 4.358 4.340 0.000 0.000 0.232 53 R C 0.811 177.240 176.300 0.216 0.000 1.117 53 R CA 0.167 56.387 56.100 0.200 0.000 0.981 53 R CB -0.134 30.325 30.300 0.264 0.000 0.870 53 R HN 0.158 nan 8.270 nan 0.000 0.451 54 L N 3.184 124.519 121.223 0.186 0.000 2.559 54 L HA -0.019 4.321 4.340 0.000 0.000 0.274 54 L C -0.988 175.867 176.870 -0.025 0.000 1.205 54 L CA -1.065 53.751 54.840 -0.041 0.000 0.907 54 L CB 0.382 42.388 42.059 -0.089 0.000 1.153 54 L HN -0.010 nan 8.230 nan 0.000 0.490 55 P HA -0.215 nan 4.420 nan 0.000 0.218 55 P C 0.242 177.529 177.300 -0.021 0.000 1.152 55 P CA 1.502 64.585 63.100 -0.029 0.000 0.857 55 P CB 0.222 31.897 31.700 -0.043 0.000 0.787 56 A N -0.759 122.042 122.820 -0.032 0.000 2.344 56 A HA 0.542 4.862 4.320 0.000 0.000 0.307 56 A C -0.395 177.180 177.584 -0.015 0.000 1.151 56 A CA -0.814 51.210 52.037 -0.021 0.000 0.842 56 A CB 1.016 20.002 19.000 -0.024 0.000 1.350 56 A HN -0.111 nan 8.150 nan 0.000 0.459 57 K N 0.363 120.758 120.400 -0.010 0.000 2.258 57 K HA 0.578 4.898 4.320 0.000 0.000 0.284 57 K C -0.535 176.059 176.600 -0.009 0.000 1.051 57 K CA 0.110 56.394 56.287 -0.005 0.000 0.923 57 K CB 1.403 33.901 32.500 -0.004 0.000 1.046 57 K HN 0.733 nan 8.250 nan 0.000 0.474 58 A N 4.196 127.012 122.820 -0.007 0.000 2.398 58 A HA 0.477 4.797 4.320 0.000 0.000 0.301 58 A C -2.576 175.004 177.584 -0.006 0.000 1.041 58 A CA -1.573 50.458 52.037 -0.009 0.000 0.711 58 A CB 0.817 19.808 19.000 -0.015 0.000 1.240 58 A HN 0.542 nan 8.150 nan 0.000 0.420 59 P HA 0.289 nan 4.420 nan 0.000 0.276 59 P C -0.858 176.436 177.300 -0.010 0.000 1.243 59 P CA -0.144 62.950 63.100 -0.009 0.000 0.768 59 P CB 1.033 32.727 31.700 -0.010 0.000 0.856 60 L N 5.215 126.432 121.223 -0.010 0.000 2.287 60 L HA 0.301 4.641 4.340 0.000 0.000 0.280 60 L C -0.643 176.212 176.870 -0.024 0.000 1.055 60 L CA -0.349 54.483 54.840 -0.013 0.000 0.863 60 L CB -0.272 41.783 42.059 -0.007 0.000 1.245 60 L HN 0.234 nan 8.230 nan 0.000 0.432 61 L N 2.981 124.187 121.223 -0.029 0.000 2.399 61 L HA 0.426 4.766 4.340 0.000 0.000 0.266 61 L C 0.543 177.372 176.870 -0.068 0.000 1.114 61 L CA -0.411 54.402 54.840 -0.044 0.000 0.804 61 L CB 1.088 43.124 42.059 -0.039 0.000 1.146 61 L HN 0.593 nan 8.230 nan 0.000 0.451 62 E N 1.994 122.127 120.200 -0.111 0.000 2.249 62 E HA 0.487 4.837 4.350 0.000 0.000 0.280 62 E C -1.473 174.947 176.600 -0.300 0.000 1.016 62 E CA -0.697 55.592 56.400 -0.184 0.000 0.830 62 E CB 1.610 31.176 29.700 -0.224 0.000 1.081 62 E HN 0.300 nan 8.360 nan 0.000 0.395 63 L N 4.082 125.161 121.223 -0.240 0.000 2.588 63 L HA 0.385 4.725 4.340 0.000 0.000 0.263 63 L C -2.033 174.866 176.870 0.048 0.000 0.935 63 L CA -0.489 54.246 54.840 -0.175 0.000 0.891 63 L CB 2.113 44.144 42.059 -0.046 0.000 1.318 63 L HN 0.420 nan 8.230 nan 0.000 0.409 64 D N 3.399 123.972 120.400 0.289 0.000 2.462 64 D HA 0.254 4.894 4.640 0.000 0.000 0.245 64 D C 1.127 177.545 176.300 0.198 0.000 1.122 64 D CA -0.123 54.083 54.000 0.344 0.000 0.864 64 D CB 1.749 42.858 40.800 0.516 0.000 1.098 64 D HN 0.497 nan 8.370 nan 0.000 0.541 65 V N 1.924 121.865 119.914 0.045 0.000 3.061 65 V HA -0.220 3.901 4.120 0.000 0.000 0.269 65 V C 1.332 177.445 176.094 0.031 0.000 1.154 65 V CA 1.486 63.815 62.300 0.048 0.000 1.168 65 V CB -0.788 31.053 31.823 0.030 0.000 0.758 65 V HN 0.524 nan 8.190 nan 0.000 0.530 66 Q N 0.508 120.282 119.800 -0.045 0.000 2.392 66 Q HA 0.185 4.525 4.340 0.000 0.000 0.219 66 Q C 0.964 176.986 176.000 0.036 0.000 0.895 66 Q CA 0.086 55.820 55.803 -0.115 0.000 0.929 66 Q CB 0.267 28.849 28.738 -0.259 0.000 1.077 66 Q HN 0.833 nan 8.270 nan 0.000 0.532 67 N N 1.435 120.154 118.700 0.032 0.000 2.402 67 N HA -0.032 4.708 4.740 0.000 0.000 0.252 67 N C 0.613 176.097 175.510 -0.044 0.000 1.118 67 N CA -0.118 52.881 53.050 -0.084 0.000 0.945 67 N CB 0.737 38.995 38.487 -0.381 0.000 1.147 67 N HN 0.014 nan 8.380 nan 0.000 0.495 68 E N 2.802 123.005 120.200 0.004 0.000 2.171 68 E HA -0.241 4.109 4.350 0.000 0.000 0.197 68 E C 0.994 177.600 176.600 0.011 0.000 0.997 68 E CA 1.621 58.045 56.400 0.041 0.000 0.810 68 E CB 0.205 29.934 29.700 0.048 0.000 0.738 68 E HN 0.686 nan 8.360 nan 0.000 0.467 69 E N -1.228 118.937 120.200 -0.058 0.000 2.152 69 E HA -0.166 4.184 4.350 0.000 0.000 0.192 69 E C 1.851 178.470 176.600 0.033 0.000 0.983 69 E CA 0.782 57.157 56.400 -0.040 0.000 0.818 69 E CB -0.063 29.588 29.700 -0.081 0.000 0.758 69 E HN 0.433 nan 8.360 nan 0.000 0.467 70 H N 0.076 119.165 119.070 0.032 0.000 2.387 70 H HA -0.112 4.444 4.556 0.000 0.000 0.299 70 H C 2.045 177.387 175.328 0.023 0.000 1.090 70 H CA 0.896 56.961 56.048 0.027 0.000 1.332 70 H CB -0.102 29.681 29.762 0.035 0.000 1.386 70 H HN 0.094 nan 8.280 nan 0.000 0.516 71 L N 0.496 121.809 121.223 0.150 0.000 2.007 71 L HA 0.000 4.340 4.340 0.000 0.000 0.205 71 L C 2.643 179.548 176.870 0.059 0.000 1.073 71 L CA 1.557 56.449 54.840 0.086 0.000 0.744 71 L CB -1.143 40.961 42.059 0.075 0.000 0.898 71 L HN 0.167 nan 8.230 nan 0.000 0.435 72 A N -0.933 121.919 122.820 0.053 0.000 2.298 72 A HA -0.179 4.141 4.320 0.000 0.000 0.215 72 A C 2.011 179.617 177.584 0.036 0.000 1.193 72 A CA 1.877 53.936 52.037 0.037 0.000 0.697 72 A CB -0.709 18.310 19.000 0.031 0.000 0.774 72 A HN 0.569 nan 8.150 nan 0.000 0.492 73 S N -2.639 113.090 115.700 0.048 0.000 2.728 73 S HA 0.243 4.713 4.470 0.000 0.000 0.257 73 S C 1.324 175.943 174.600 0.032 0.000 1.060 73 S CA 0.259 58.483 58.200 0.041 0.000 1.126 73 S CB -0.531 62.703 63.200 0.056 0.000 1.099 73 S HN 0.320 nan 8.310 nan 0.000 0.617 74 L N 1.778 123.022 121.223 0.034 0.000 1.976 74 L HA -0.265 4.075 4.340 0.000 0.000 0.223 74 L C 2.969 179.838 176.870 -0.001 0.000 1.081 74 L CA 2.310 57.160 54.840 0.016 0.000 0.784 74 L CB -0.813 41.254 42.059 0.013 0.000 0.896 74 L HN 0.543 nan 8.230 nan 0.000 0.438 75 A N -0.528 122.287 122.820 -0.008 0.000 1.865 75 A HA -0.182 4.138 4.320 0.000 0.000 0.217 75 A C 2.281 179.859 177.584 -0.010 0.000 1.191 75 A CA 1.909 53.935 52.037 -0.018 0.000 0.623 75 A CB -1.471 17.514 19.000 -0.025 0.000 0.826 75 A HN 0.572 nan 8.150 nan 0.000 0.444 76 G N -0.994 107.804 108.800 -0.003 0.000 2.418 76 G HA2 -0.260 3.701 3.960 0.000 0.000 0.217 76 G HA3 -0.260 3.701 3.960 0.000 0.000 0.217 76 G C 1.755 176.655 174.900 -0.000 0.000 1.158 76 G CA 1.037 46.136 45.100 -0.000 0.000 0.771 76 G HN 0.535 nan 8.290 nan 0.000 0.545 77 R N -0.127 120.374 120.500 0.002 0.000 2.081 77 R HA -0.032 4.308 4.340 0.000 0.000 0.235 77 R C 2.616 178.912 176.300 -0.007 0.000 1.131 77 R CA 1.421 57.521 56.100 -0.000 0.000 0.960 77 R CB -0.259 30.043 30.300 0.003 0.000 0.856 77 R HN 0.306 nan 8.270 nan 0.000 0.436 78 V N -0.010 119.898 119.914 -0.010 0.000 2.323 78 V HA -0.189 3.931 4.120 0.000 0.000 0.244 78 V C 2.222 178.309 176.094 -0.012 0.000 1.041 78 V CA 2.147 64.439 62.300 -0.014 0.000 1.025 78 V CB -0.627 31.185 31.823 -0.019 0.000 0.656 78 V HN 0.399 nan 8.190 nan 0.000 0.451 79 T N 1.171 115.718 114.554 -0.012 0.000 2.685 79 T HA -0.254 4.096 4.350 0.000 0.000 0.268 79 T C 1.709 176.405 174.700 -0.007 0.000 1.034 79 T CA 2.187 64.281 62.100 -0.010 0.000 1.149 79 T CB -0.281 68.582 68.868 -0.008 0.000 0.860 79 T HN 0.852 nan 8.240 nan 0.000 0.449 80 E N 1.239 121.436 120.200 -0.006 0.000 2.371 80 E HA 0.299 4.649 4.350 0.000 0.000 0.194 80 E C 2.041 178.637 176.600 -0.006 0.000 1.012 80 E CA 0.774 57.171 56.400 -0.005 0.000 0.860 80 E CB -0.483 29.215 29.700 -0.003 0.000 0.811 80 E HN 0.444 nan 8.360 nan 0.000 0.502 81 A N 1.645 124.460 122.820 -0.008 0.000 1.897 81 A HA -0.002 4.319 4.320 0.000 0.000 0.215 81 A C 2.287 179.865 177.584 -0.009 0.000 1.181 81 A CA 1.454 53.485 52.037 -0.009 0.000 0.620 81 A CB -0.671 18.322 19.000 -0.011 0.000 0.821 81 A HN 0.411 nan 8.150 nan 0.000 0.443 82 I N -4.005 116.559 120.570 -0.009 0.000 2.364 82 I HA 0.506 4.677 4.170 0.000 0.000 0.241 82 I C 1.026 177.139 176.117 -0.007 0.000 1.082 82 I CA 0.578 61.872 61.300 -0.009 0.000 1.401 82 I CB -0.462 37.532 38.000 -0.011 0.000 1.126 82 I HN 0.345 nan 8.210 nan 0.000 0.429 83 G N 1.177 109.973 108.800 -0.007 0.000 2.238 83 G HA2 0.441 4.401 3.960 0.000 0.000 0.276 83 G HA3 0.441 4.401 3.960 0.000 0.000 0.276 83 G C -0.964 173.933 174.900 -0.005 0.000 1.744 83 G CA -0.370 44.727 45.100 -0.005 0.000 0.912 83 G HN 0.547 nan 8.290 nan 0.000 0.744 84 A N 0.730 123.548 122.820 -0.004 0.000 2.476 84 A HA 0.688 5.009 4.320 0.000 0.000 0.275 84 A C 1.585 179.168 177.584 -0.002 0.000 1.133 84 A CA 1.604 53.639 52.037 -0.003 0.000 0.797 84 A CB -0.050 18.949 19.000 -0.001 0.000 1.081 84 A HN 2.824 nan 8.150 nan 0.000 0.510 85 G N 2.818 111.616 108.800 -0.002 0.000 2.699 85 G HA2 -0.182 3.778 3.960 0.000 0.000 0.198 85 G HA3 -0.182 3.778 3.960 0.000 0.000 0.198 85 G C 0.112 175.010 174.900 -0.003 0.000 1.033 85 G CA -0.026 45.073 45.100 -0.002 0.000 0.728 85 G HN 0.770 nan 8.290 nan 0.000 0.484 86 N N 1.252 119.950 118.700 -0.005 0.000 2.515 86 N HA 0.644 5.384 4.740 0.000 0.000 0.279 86 N C 0.028 175.532 175.510 -0.009 0.000 1.164 86 N CA 0.134 53.181 53.050 -0.006 0.000 0.982 86 N CB 1.168 39.651 38.487 -0.007 0.000 1.170 86 N HN 0.421 nan 8.380 nan 0.000 0.474 87 K N 0.276 120.670 120.400 -0.011 0.000 2.346 87 K HA 0.509 4.829 4.320 0.000 0.000 0.238 87 K C -0.731 175.857 176.600 -0.020 0.000 1.039 87 K CA -0.841 55.437 56.287 -0.016 0.000 0.861 87 K CB 1.653 34.144 32.500 -0.014 0.000 1.278 87 K HN 0.199 nan 8.250 nan 0.000 0.460 88 L N 1.526 122.732 121.223 -0.028 0.000 2.357 88 L HA 0.147 4.487 4.340 0.000 0.000 0.273 88 L C 0.436 177.289 176.870 -0.028 0.000 1.080 88 L CA 0.037 54.859 54.840 -0.029 0.000 0.803 88 L CB 0.989 43.025 42.059 -0.038 0.000 1.174 88 L HN 0.726 nan 8.230 nan 0.000 0.443 89 D N 1.470 121.857 120.400 -0.021 0.000 2.525 89 D HA 0.138 4.778 4.640 0.000 0.000 0.248 89 D C 0.554 176.845 176.300 -0.015 0.000 1.000 89 D CA 0.473 54.463 54.000 -0.017 0.000 0.923 89 D CB 1.074 41.867 40.800 -0.011 0.000 1.101 89 D HN 0.616 nan 8.370 nan 0.000 0.493 90 G N 0.408 109.201 108.800 -0.011 0.000 2.571 90 G HA2 0.523 4.483 3.960 0.000 0.000 0.304 90 G HA3 0.523 4.483 3.960 0.000 0.000 0.304 90 G C -1.289 173.608 174.900 -0.006 0.000 1.314 90 G CA -0.286 44.812 45.100 -0.004 0.000 0.975 90 G HN -0.060 nan 8.290 nan 0.000 0.485 91 V N 1.125 121.038 119.914 -0.000 0.000 2.588 91 V HA 0.553 4.673 4.120 0.000 0.000 0.304 91 V C -0.580 175.540 176.094 0.044 0.000 1.042 91 V CA -0.684 61.618 62.300 0.004 0.000 0.877 91 V CB 1.915 33.721 31.823 -0.029 0.000 0.996 91 V HN 0.575 nan 8.190 nan 0.000 0.425 92 V N 4.394 124.344 119.914 0.060 0.000 2.407 92 V HA 0.391 4.511 4.120 0.000 0.000 0.291 92 V C -0.378 175.796 176.094 0.134 0.000 1.018 92 V CA -0.605 61.755 62.300 0.100 0.000 0.842 92 V CB 1.530 33.394 31.823 0.069 0.000 0.996 92 V HN 0.892 nan 8.190 nan 0.000 0.426 93 H N 4.103 123.235 119.070 0.102 0.000 2.685 93 H HA 0.363 4.919 4.556 0.000 0.000 0.286 93 H C -0.276 175.117 175.328 0.108 0.000 1.102 93 H CA 0.013 56.132 56.048 0.118 0.000 1.254 93 H CB 1.453 31.352 29.762 0.229 0.000 1.397 93 H HN 0.570 nan 8.280 nan 0.000 0.473 94 S N 7.223 122.886 115.700 -0.062 0.000 2.312 94 S HA 0.372 4.842 4.470 0.000 0.000 0.211 94 S C -0.313 174.214 174.600 -0.122 0.000 1.315 94 S CA -0.599 57.593 58.200 -0.015 0.000 1.267 94 S CB -0.795 62.419 63.200 0.024 0.000 1.072 94 S HN 0.575 nan 8.310 nan 0.000 0.490 95 I N 1.404 121.809 120.570 -0.276 0.000 2.569 95 I HA 0.738 4.908 4.170 0.000 0.000 0.296 95 I C 0.386 176.493 176.117 -0.017 0.000 1.028 95 I CA -0.891 60.262 61.300 -0.245 0.000 1.082 95 I CB 2.308 40.014 38.000 -0.490 0.000 1.264 95 I HN 0.450 nan 8.210 nan 0.000 0.429 96 G N 4.668 113.478 108.800 0.017 0.000 2.732 96 G HA2 0.676 4.636 3.960 0.000 0.000 0.296 96 G HA3 0.676 4.636 3.960 0.000 0.000 0.296 96 G C -2.106 172.888 174.900 0.157 0.000 1.448 96 G CA -0.335 44.820 45.100 0.091 0.000 0.911 96 G HN 0.361 nan 8.290 nan 0.000 0.528 97 F N 1.366 121.294 119.950 -0.036 0.000 2.678 97 F HA 0.874 5.401 4.527 0.000 0.000 0.308 97 F C -1.428 174.352 175.800 -0.033 0.000 1.118 97 F CA -1.335 56.636 58.000 -0.048 0.000 0.959 97 F CB 2.604 41.551 39.000 -0.088 0.000 1.305 97 F HN 0.696 nan 8.300 nan 0.000 0.443 98 M N 7.135 126.011 119.600 -1.207 0.000 2.366 98 M HA 0.411 4.892 4.480 0.000 0.000 0.287 98 M C -2.989 172.759 176.300 -0.920 0.000 1.083 98 M CA -1.428 53.335 55.300 -0.895 0.000 0.934 98 M CB 1.869 34.243 32.600 -0.376 0.000 1.852 98 M HN 0.309 nan 8.290 nan 0.000 0.502 99 P HA 0.210 nan 4.420 nan 0.000 0.274 99 P C -0.335 176.857 177.300 -0.179 0.000 1.231 99 P CA -0.079 62.815 63.100 -0.343 0.000 0.790 99 P CB 0.701 32.283 31.700 -0.196 0.000 0.951 100 Q N 0.131 119.883 119.800 -0.081 0.000 2.368 100 Q HA -0.130 4.210 4.340 0.000 0.000 0.210 100 Q C 1.734 177.723 176.000 -0.018 0.000 0.982 100 Q CA 1.561 57.346 55.803 -0.030 0.000 0.884 100 Q CB -0.547 28.192 28.738 0.002 0.000 0.933 100 Q HN 0.561 nan 8.270 nan 0.000 0.460 101 T N -0.833 113.694 114.554 -0.044 0.000 2.867 101 T HA -0.045 4.305 4.350 0.000 0.000 0.268 101 T C 1.196 175.877 174.700 -0.031 0.000 1.057 101 T CA 1.356 63.433 62.100 -0.039 0.000 1.136 101 T CB -0.028 68.797 68.868 -0.071 0.000 0.874 101 T HN 0.409 nan 8.240 nan 0.000 0.466 102 G N -0.058 108.711 108.800 -0.052 0.000 4.144 102 G HA2 0.551 4.511 3.960 0.000 0.000 0.297 102 G HA3 0.551 4.511 3.960 0.000 0.000 0.297 102 G C 0.214 175.197 174.900 0.139 0.000 1.090 102 G CA -0.179 44.948 45.100 0.044 0.000 0.870 102 G HN 0.494 nan 8.290 nan 0.000 0.532 103 M N -1.514 118.135 119.600 0.081 0.000 1.678 103 M HA 0.360 4.840 4.480 0.000 0.000 0.175 103 M C 1.973 178.325 176.300 0.086 0.000 1.873 103 M CA 0.874 56.219 55.300 0.075 0.000 0.787 103 M CB -0.546 32.050 32.600 -0.007 0.000 1.646 103 M HN 0.193 nan 8.290 nan 0.000 0.637 104 G N 1.963 110.796 108.800 0.055 0.000 4.050 104 G HA2 -0.354 3.606 3.960 0.000 0.000 0.235 104 G HA3 -0.354 3.606 3.960 0.000 0.000 0.235 104 G C 0.947 175.890 174.900 0.071 0.000 0.872 104 G CA 2.007 47.142 45.100 0.059 0.000 0.715 104 G HN 0.700 nan 8.290 nan 0.000 1.463 105 I N -0.591 120.017 120.570 0.062 0.000 4.032 105 I HA 0.250 4.420 4.170 0.000 0.000 0.313 105 I C 0.851 177.012 176.117 0.072 0.000 1.272 105 I CA -0.111 61.227 61.300 0.064 0.000 1.307 105 I CB 0.026 38.056 38.000 0.050 0.000 1.155 105 I HN 0.312 nan 8.210 nan 0.000 0.431 106 N N 2.675 121.416 118.700 0.070 0.000 2.345 106 N HA 0.036 4.776 4.740 0.000 0.000 0.243 106 N C -2.441 173.136 175.510 0.112 0.000 1.246 106 N CA -0.604 52.492 53.050 0.077 0.000 0.863 106 N CB 0.355 38.878 38.487 0.059 0.000 1.096 106 N HN 0.029 nan 8.380 nan 0.000 0.446 107 P HA 0.004 nan 4.420 nan 0.000 0.266 107 P C 0.144 177.581 177.300 0.228 0.000 1.195 107 P CA 0.004 63.204 63.100 0.167 0.000 0.768 107 P CB 0.277 32.079 31.700 0.169 0.000 0.838 108 F N 2.940 122.940 119.950 0.083 0.000 2.095 108 F HA -0.207 4.320 4.527 0.000 0.000 0.298 108 F C 1.657 177.666 175.800 0.348 0.000 1.104 108 F CA 1.614 59.683 58.000 0.114 0.000 1.232 108 F CB -0.397 38.477 39.000 -0.209 0.000 0.987 108 F HN 0.160 nan 8.300 nan 0.000 0.475 109 F N 0.863 120.975 119.950 0.270 0.000 2.546 109 F HA -0.100 4.427 4.527 0.000 0.000 0.298 109 F C 1.533 177.379 175.800 0.076 0.000 1.120 109 F CA 0.985 59.083 58.000 0.164 0.000 1.456 109 F CB -0.868 38.252 39.000 0.200 0.000 1.088 109 F HN 0.047 nan 8.300 nan 0.000 0.572 110 D N -0.501 120.048 120.400 0.248 0.000 2.388 110 D HA 0.207 4.847 4.640 0.000 0.000 0.221 110 D C 0.624 176.940 176.300 0.028 0.000 1.133 110 D CA 0.126 54.199 54.000 0.122 0.000 0.831 110 D CB -0.108 40.760 40.800 0.112 0.000 0.962 110 D HN 0.017 nan 8.370 nan 0.000 0.502 111 A N 2.521 125.324 122.820 -0.028 0.000 2.310 111 A HA 0.428 4.748 4.320 0.000 0.000 0.300 111 A C -2.098 175.312 177.584 -0.290 0.000 1.269 111 A CA -1.114 50.800 52.037 -0.205 0.000 0.909 111 A CB 0.208 18.960 19.000 -0.412 0.000 1.144 111 A HN -0.074 nan 8.150 nan 0.000 0.540 112 P HA -0.043 nan 4.420 nan 0.000 0.271 112 P C 0.246 177.402 177.300 -0.239 0.000 1.218 112 P CA -0.009 62.995 63.100 -0.159 0.000 0.780 112 P CB 0.564 32.208 31.700 -0.093 0.000 0.901 113 Y N 3.413 123.546 120.300 -0.280 0.000 2.193 113 Y HA -0.254 4.296 4.550 0.000 0.000 0.285 113 Y C 2.539 178.310 175.900 -0.216 0.000 1.166 113 Y CA 2.372 60.294 58.100 -0.296 0.000 1.181 113 Y CB -1.083 37.256 38.460 -0.201 0.000 0.976 113 Y HN 0.494 nan 8.280 nan 0.000 0.520 114 A N -0.172 122.529 122.820 -0.198 0.000 1.997 114 A HA -0.247 4.073 4.320 0.000 0.000 0.221 114 A C 1.976 179.404 177.584 -0.259 0.000 1.172 114 A CA 2.283 54.200 52.037 -0.200 0.000 0.645 114 A CB -0.687 18.266 19.000 -0.077 0.000 0.813 114 A HN 0.641 nan 8.150 nan 0.000 0.454 115 D N -0.906 119.325 120.400 -0.281 0.000 2.262 115 D HA 0.017 4.657 4.640 0.000 0.000 0.212 115 D C 1.956 178.045 176.300 -0.352 0.000 0.964 115 D CA 0.987 54.836 54.000 -0.251 0.000 0.875 115 D CB 0.014 40.689 40.800 -0.209 0.000 0.996 115 D HN 0.249 nan 8.370 nan 0.000 0.497 116 V N 1.203 120.801 119.914 -0.526 0.000 2.490 116 V HA -0.203 3.917 4.120 0.000 0.000 0.250 116 V C 2.578 178.403 176.094 -0.448 0.000 1.061 116 V CA 1.606 63.566 62.300 -0.567 0.000 1.064 116 V CB -0.330 30.963 31.823 -0.882 0.000 0.670 116 V HN 0.146 nan 8.190 nan 0.000 0.461 117 S N -0.776 114.541 115.700 -0.639 0.000 2.387 117 S HA -0.186 4.284 4.470 0.000 0.000 0.226 117 S C 2.092 176.604 174.600 -0.147 0.000 1.026 117 S CA 1.606 59.515 58.200 -0.485 0.000 0.972 117 S CB -0.176 62.582 63.200 -0.737 0.000 0.814 117 S HN 0.614 nan 8.310 nan 0.000 0.477 118 K N 0.071 120.408 120.400 -0.104 0.000 2.148 118 K HA 0.003 4.323 4.320 0.000 0.000 0.204 118 K C 2.009 178.684 176.600 0.125 0.000 1.050 118 K CA 1.180 57.508 56.287 0.069 0.000 0.942 118 K CB -0.598 31.959 32.500 0.097 0.000 0.724 118 K HN 0.425 nan 8.250 nan 0.000 0.446 119 G N 0.860 109.656 108.800 -0.006 0.000 2.403 119 G HA2 -0.141 3.819 3.960 0.000 0.000 0.216 119 G HA3 -0.141 3.819 3.960 0.000 0.000 0.216 119 G C 1.428 176.361 174.900 0.056 0.000 1.154 119 G CA 0.405 45.491 45.100 -0.025 0.000 0.784 119 G HN 0.212 nan 8.290 nan 0.000 0.538 120 I N -0.245 120.353 120.570 0.046 0.000 2.353 120 I HA -0.096 4.074 4.170 0.000 0.000 0.248 120 I C 2.538 178.773 176.117 0.198 0.000 1.119 120 I CA 0.745 62.106 61.300 0.101 0.000 1.417 120 I CB -0.225 37.813 38.000 0.065 0.000 1.078 120 I HN 0.129 nan 8.210 nan 0.000 0.421 121 H N 1.657 120.766 119.070 0.064 0.000 2.290 121 H HA -0.122 4.435 4.556 0.000 0.000 0.298 121 H C 2.131 177.576 175.328 0.196 0.000 1.087 121 H CA 1.959 58.075 56.048 0.114 0.000 1.291 121 H CB -0.148 29.639 29.762 0.042 0.000 1.369 121 H HN 0.259 nan 8.280 nan 0.000 0.492 122 I N -0.540 120.175 120.570 0.241 0.000 2.584 122 I HA -0.131 4.040 4.170 0.000 0.000 0.255 122 I C 2.254 178.499 176.117 0.213 0.000 1.145 122 I CA 0.936 62.321 61.300 0.141 0.000 1.462 122 I CB -0.036 37.998 38.000 0.057 0.000 1.102 122 I HN 0.105 nan 8.210 nan 0.000 0.433 123 S N 0.354 116.181 115.700 0.212 0.000 2.456 123 S HA 0.199 4.670 4.470 0.000 0.000 0.224 123 S C 1.832 176.555 174.600 0.205 0.000 1.035 123 S CA 0.759 59.085 58.200 0.209 0.000 0.940 123 S CB 0.217 63.494 63.200 0.129 0.000 0.799 123 S HN 0.461 nan 8.310 nan 0.000 0.508 124 A N 0.696 123.635 122.820 0.198 0.000 2.134 124 A HA 0.300 4.620 4.320 0.000 0.000 0.223 124 A C 1.698 179.410 177.584 0.213 0.000 1.738 124 A CA 0.322 52.458 52.037 0.164 0.000 0.722 124 A CB -1.432 17.663 19.000 0.158 0.000 1.346 124 A HN 0.328 nan 8.150 nan 0.000 0.557 125 Y N 2.454 122.834 120.300 0.133 0.000 2.096 125 Y HA -0.343 4.207 4.550 0.000 0.000 0.276 125 Y C 2.806 178.800 175.900 0.156 0.000 1.209 125 Y CA 2.567 60.742 58.100 0.125 0.000 1.137 125 Y CB -0.538 37.978 38.460 0.093 0.000 0.956 125 Y HN 0.406 nan 8.280 nan 0.000 0.506 126 S N -1.227 114.598 115.700 0.207 0.000 2.488 126 S HA -0.309 4.161 4.470 0.000 0.000 0.246 126 S C 1.849 176.459 174.600 0.017 0.000 0.992 126 S CA 1.310 59.588 58.200 0.130 0.000 0.963 126 S CB -1.243 62.149 63.200 0.320 0.000 0.754 126 S HN 0.664 nan 8.310 nan 0.000 0.519 127 Y N 1.754 121.912 120.300 -0.236 0.000 2.395 127 Y HA 0.309 4.859 4.550 0.000 0.000 0.293 127 Y C 2.443 178.210 175.900 -0.223 0.000 1.123 127 Y CA 0.329 58.201 58.100 -0.380 0.000 1.227 127 Y CB -0.672 37.547 38.460 -0.401 0.000 1.012 127 Y HN 0.374 nan 8.280 nan 0.000 0.552 128 A N -0.973 121.724 122.820 -0.206 0.000 1.874 128 A HA -0.066 4.254 4.320 0.000 0.000 0.214 128 A C 2.347 179.747 177.584 -0.308 0.000 1.189 128 A CA 1.487 53.370 52.037 -0.258 0.000 0.615 128 A CB -0.990 17.839 19.000 -0.285 0.000 0.830 128 A HN 0.412 nan 8.150 nan 0.000 0.443 129 S N 0.302 115.754 115.700 -0.414 0.000 2.378 129 S HA -0.247 4.223 4.470 0.000 0.000 0.221 129 S C 2.072 176.580 174.600 -0.153 0.000 1.037 129 S CA 1.878 59.917 58.200 -0.268 0.000 1.069 129 S CB -0.603 62.463 63.200 -0.223 0.000 1.006 129 S HN 0.517 nan 8.310 nan 0.000 0.423 130 M N 1.306 120.835 119.600 -0.118 0.000 2.103 130 M HA -0.267 4.213 4.480 0.000 0.000 0.255 130 M C 2.560 178.771 176.300 -0.149 0.000 1.074 130 M CA 1.856 57.104 55.300 -0.087 0.000 1.090 130 M CB -0.917 31.667 32.600 -0.027 0.000 1.325 130 M HN 0.476 nan 8.290 nan 0.000 0.403 131 A N 0.247 122.926 122.820 -0.236 0.000 1.883 131 A HA -0.254 4.066 4.320 0.000 0.000 0.217 131 A C 2.121 179.592 177.584 -0.188 0.000 1.186 131 A CA 2.293 54.178 52.037 -0.253 0.000 0.624 131 A CB -0.795 18.011 19.000 -0.322 0.000 0.822 131 A HN 0.526 nan 8.150 nan 0.000 0.444 132 K N -0.359 119.952 120.400 -0.150 0.000 2.009 132 K HA -0.145 4.175 4.320 0.000 0.000 0.210 132 K C 2.190 178.730 176.600 -0.100 0.000 1.049 132 K CA 1.564 57.792 56.287 -0.099 0.000 0.929 132 K CB -0.445 32.012 32.500 -0.073 0.000 0.714 132 K HN 0.344 nan 8.250 nan 0.000 0.440 133 A N 1.238 124.006 122.820 -0.087 0.000 1.873 133 A HA -0.165 4.155 4.320 0.000 0.000 0.218 133 A C 2.176 179.706 177.584 -0.090 0.000 1.193 133 A CA 1.854 53.852 52.037 -0.065 0.000 0.629 133 A CB -0.694 18.282 19.000 -0.039 0.000 0.826 133 A HN 0.378 nan 8.150 nan 0.000 0.447 134 L N -1.596 119.557 121.223 -0.117 0.000 2.249 134 L HA -0.011 4.329 4.340 0.000 0.000 0.207 134 L C 2.335 179.080 176.870 -0.208 0.000 1.090 134 L CA 0.099 54.860 54.840 -0.131 0.000 0.802 134 L CB -0.515 41.479 42.059 -0.109 0.000 0.947 134 L HN 0.258 nan 8.230 nan 0.000 0.453 135 L N 0.981 122.019 121.223 -0.308 0.000 2.054 135 L HA -0.212 4.128 4.340 0.000 0.000 0.220 135 L C -0.273 176.203 176.870 -0.657 0.000 1.081 135 L CA 2.448 56.947 54.840 -0.569 0.000 0.780 135 L CB -1.693 39.882 42.059 -0.807 0.000 0.893 135 L HN 0.125 nan 8.230 nan 0.000 0.438 136 P HA -0.120 nan 4.420 nan 0.000 0.218 136 P C 1.463 178.696 177.300 -0.112 0.000 1.148 136 P CA 1.483 64.459 63.100 -0.206 0.000 0.822 136 P CB -0.109 31.547 31.700 -0.074 0.000 0.784 137 I N -6.789 113.709 120.570 -0.120 0.000 3.904 137 I HA 0.268 4.439 4.170 0.000 0.000 0.333 137 I C 0.510 176.587 176.117 -0.068 0.000 1.361 137 I CA -0.043 61.216 61.300 -0.069 0.000 1.116 137 I CB -0.467 37.501 38.000 -0.052 0.000 1.028 137 I HN -0.202 nan 8.210 nan 0.000 0.398 138 M N 0.945 120.486 119.600 -0.098 0.000 2.471 138 M HA 0.392 4.872 4.480 0.000 0.000 0.309 138 M C -0.248 176.034 176.300 -0.030 0.000 1.186 138 M CA -0.458 54.799 55.300 -0.071 0.000 1.008 138 M CB 0.971 33.511 32.600 -0.099 0.000 1.551 138 M HN 0.058 nan 8.290 nan 0.000 0.477 139 N N 1.607 120.298 118.700 -0.015 0.000 2.466 139 N HA 0.500 5.241 4.740 0.000 0.000 0.294 139 N C -2.547 172.971 175.510 0.013 0.000 1.129 139 N CA -1.278 51.774 53.050 0.003 0.000 0.931 139 N CB 0.974 39.459 38.487 -0.004 0.000 1.193 139 N HN 0.341 nan 8.380 nan 0.000 0.500 140 P HA 0.075 nan 4.420 nan 0.000 0.267 140 P C 0.511 177.812 177.300 0.002 0.000 1.205 140 P CA 0.433 63.547 63.100 0.024 0.000 0.765 140 P CB 0.491 32.203 31.700 0.020 0.000 0.828 141 G N 1.702 110.502 108.800 0.000 0.000 2.176 141 G HA2 -0.142 3.818 3.960 0.000 0.000 0.232 141 G HA3 -0.142 3.818 3.960 0.000 0.000 0.232 141 G C 0.510 175.401 174.900 -0.016 0.000 0.986 141 G CA -0.197 44.892 45.100 -0.019 0.000 0.643 141 G HN 0.881 nan 8.290 nan 0.000 0.522 142 G N -0.353 108.444 108.800 -0.005 0.000 2.667 142 G HA2 0.550 4.510 3.960 0.000 0.000 0.250 142 G HA3 0.550 4.510 3.960 0.000 0.000 0.250 142 G C 0.104 175.003 174.900 -0.002 0.000 1.212 142 G CA 0.975 46.070 45.100 -0.009 0.000 0.874 142 G HN 1.305 nan 8.290 nan 0.000 0.561 143 S N -1.123 114.577 115.700 -0.000 0.000 2.541 143 S HA 0.661 5.131 4.470 0.000 0.000 0.280 143 S C -0.842 173.766 174.600 0.013 0.000 1.112 143 S CA -0.782 57.427 58.200 0.014 0.000 0.925 143 S CB 1.018 64.233 63.200 0.025 0.000 1.067 143 S HN 0.448 nan 8.310 nan 0.000 0.479 144 I N 3.754 124.340 120.570 0.027 0.000 2.468 144 I HA 0.523 4.693 4.170 0.000 0.000 0.285 144 I C -0.869 175.318 176.117 0.117 0.000 1.039 144 I CA -0.874 60.443 61.300 0.029 0.000 1.074 144 I CB 1.859 39.826 38.000 -0.054 0.000 1.228 144 I HN 0.405 nan 8.210 nan 0.000 0.436 145 V N 5.903 125.906 119.914 0.149 0.000 2.638 145 V HA 0.908 5.028 4.120 0.000 0.000 0.306 145 V C -0.167 176.081 176.094 0.256 0.000 1.052 145 V CA 0.045 62.456 62.300 0.186 0.000 0.885 145 V CB 1.779 33.669 31.823 0.112 0.000 0.999 145 V HN 0.794 nan 8.190 nan 0.000 0.424 146 G N 5.853 114.803 108.800 0.250 0.000 2.597 146 G HA2 0.648 4.608 3.960 0.000 0.000 0.317 146 G HA3 0.648 4.608 3.960 0.000 0.000 0.317 146 G C -0.797 174.159 174.900 0.093 0.000 1.230 146 G CA -1.021 44.212 45.100 0.223 0.000 0.996 146 G HN 0.605 nan 8.290 nan 0.000 0.490 147 M N 0.707 120.382 119.600 0.125 0.000 2.423 147 M HA 0.494 4.974 4.480 0.000 0.000 0.335 147 M C -0.881 175.453 176.300 0.057 0.000 1.177 147 M CA -0.722 54.631 55.300 0.087 0.000 1.038 147 M CB 1.489 34.156 32.600 0.112 0.000 1.641 147 M HN 0.632 nan 8.290 nan 0.000 0.455 148 D N 0.758 121.192 120.400 0.057 0.000 2.626 148 D HA 0.586 5.226 4.640 0.000 0.000 0.278 148 D C -2.054 174.370 176.300 0.206 0.000 1.211 148 D CA -0.314 53.734 54.000 0.080 0.000 0.903 148 D CB 1.872 42.651 40.800 -0.035 0.000 1.408 148 D HN 0.457 nan 8.370 nan 0.000 0.454 149 F N 1.320 121.292 119.950 0.036 0.000 2.941 149 F HA 0.189 4.716 4.527 -0.000 0.000 0.359 149 F C -0.652 175.205 175.800 0.095 0.000 1.231 149 F CA -0.938 57.088 58.000 0.043 0.000 1.089 149 F CB 1.148 40.185 39.000 0.063 0.000 1.407 149 F HN 0.172 nan 8.300 nan 0.000 0.538 150 D N 7.268 127.561 120.400 -0.180 0.000 4.368 150 D HA -0.101 4.539 4.640 0.000 0.000 0.202 150 D C -1.999 174.288 176.300 -0.021 0.000 1.209 150 D CA 0.019 53.967 54.000 -0.087 0.000 0.766 150 D CB 0.976 41.725 40.800 -0.084 0.000 1.226 150 D HN 0.253 nan 8.370 nan 0.000 0.663 151 P HA 0.056 nan 4.420 nan 0.000 0.275 151 P C 1.148 178.475 177.300 0.044 0.000 1.310 151 P CA -0.028 63.131 63.100 0.099 0.000 0.904 151 P CB 0.289 32.060 31.700 0.117 0.000 1.381 152 S N -0.397 115.321 115.700 0.031 0.000 2.400 152 S HA -0.189 4.281 4.470 0.000 0.000 0.234 152 S C 1.059 175.653 174.600 -0.010 0.000 1.049 152 S CA 1.085 59.295 58.200 0.016 0.000 1.039 152 S CB -0.684 62.531 63.200 0.025 0.000 0.856 152 S HN 0.132 nan 8.310 nan 0.000 0.465 153 R N 0.262 120.749 120.500 -0.021 0.000 2.892 153 R HA 0.765 5.105 4.340 0.000 0.000 0.265 153 R C -0.700 175.580 176.300 -0.033 0.000 1.025 153 R CA -0.236 55.839 56.100 -0.041 0.000 0.982 153 R CB 1.720 31.984 30.300 -0.059 0.000 1.185 153 R HN 0.279 nan 8.270 nan 0.000 0.484 154 A N 2.560 125.346 122.820 -0.058 0.000 2.310 154 A HA 0.684 5.004 4.320 0.000 0.000 0.299 154 A C -0.241 177.316 177.584 -0.045 0.000 1.147 154 A CA -0.475 51.519 52.037 -0.071 0.000 0.818 154 A CB 0.422 19.338 19.000 -0.139 0.000 1.096 154 A HN 0.758 nan 8.150 nan 0.000 0.495 155 M N 1.539 121.131 119.600 -0.013 0.000 2.569 155 M HA 0.676 5.157 4.480 0.000 0.000 0.279 155 M C -2.901 173.415 176.300 0.028 0.000 1.253 155 M CA -1.812 53.498 55.300 0.017 0.000 0.867 155 M CB 1.757 34.398 32.600 0.068 0.000 1.727 155 M HN 0.409 nan 8.290 nan 0.000 0.467 156 P HA 0.360 nan 4.420 nan 0.000 0.272 156 P C 0.442 177.799 177.300 0.095 0.000 1.230 156 P CA 0.744 63.867 63.100 0.038 0.000 0.788 156 P CB 1.132 32.850 31.700 0.030 0.000 0.949 157 A N 0.826 123.706 122.820 0.099 0.000 1.692 157 A HA -0.377 3.943 4.320 0.000 0.000 0.227 157 A C 1.857 179.568 177.584 0.213 0.000 0.391 157 A CA 1.986 54.105 52.037 0.137 0.000 1.099 157 A CB -3.069 16.002 19.000 0.118 0.000 1.456 157 A HN 0.679 nan 8.150 nan 0.000 0.714 158 Y N 0.663 121.002 120.300 0.065 0.000 2.228 158 Y HA -0.326 4.224 4.550 0.000 0.000 0.285 158 Y C 1.747 177.704 175.900 0.096 0.000 1.178 158 Y CA 1.764 59.911 58.100 0.078 0.000 1.202 158 Y CB -0.155 38.376 38.460 0.118 0.000 0.974 158 Y HN 0.780 nan 8.280 nan 0.000 0.527 159 N N -1.443 117.355 118.700 0.164 0.000 1.111 159 N HA -0.368 4.372 4.740 0.000 0.000 0.131 159 N C 0.187 175.732 175.510 0.058 0.000 0.608 159 N CA 2.189 55.325 53.050 0.143 0.000 0.899 159 N CB -1.595 37.056 38.487 0.273 0.000 1.303 159 N HN 0.476 nan 8.380 nan 0.000 0.543 160 W N 0.175 121.535 121.300 0.099 0.000 3.096 160 W HA 0.200 4.860 4.660 0.000 0.000 0.241 160 W C 2.131 178.570 176.519 -0.133 0.000 1.316 160 W CA 0.114 57.466 57.345 0.011 0.000 1.520 160 W CB -0.304 29.112 29.460 -0.074 0.000 1.128 160 W HN 0.383 nan 8.180 nan 0.000 0.707 161 M N -0.506 119.003 119.600 -0.153 0.000 2.435 161 M HA -0.004 4.476 4.480 0.000 0.000 0.265 161 M C 1.856 177.892 176.300 -0.440 0.000 1.104 161 M CA 1.675 56.728 55.300 -0.411 0.000 1.140 161 M CB -0.645 31.458 32.600 -0.829 0.000 1.372 161 M HN -0.231 nan 8.290 nan 0.000 0.456 162 T N -0.281 114.055 114.554 -0.363 0.000 2.737 162 T HA -0.081 4.269 4.350 0.000 0.000 0.265 162 T C 1.797 176.510 174.700 0.022 0.000 1.038 162 T CA 1.775 63.854 62.100 -0.036 0.000 1.144 162 T CB -0.528 68.400 68.868 0.099 0.000 0.866 162 T HN 0.223 nan 8.240 nan 0.000 0.434 163 V N 1.978 121.908 119.914 0.026 0.000 2.407 163 V HA -0.178 3.942 4.120 0.000 0.000 0.248 163 V C 2.930 179.090 176.094 0.111 0.000 1.055 163 V CA 1.602 63.954 62.300 0.087 0.000 1.049 163 V CB -1.364 30.557 31.823 0.163 0.000 0.662 163 V HN 0.532 nan 8.190 nan 0.000 0.455 164 A N -0.079 122.798 122.820 0.095 0.000 1.883 164 A HA -0.216 4.104 4.320 0.000 0.000 0.217 164 A C 2.316 179.941 177.584 0.068 0.000 1.186 164 A CA 1.814 53.902 52.037 0.084 0.000 0.624 164 A CB -0.431 18.597 19.000 0.046 0.000 0.822 164 A HN 0.417 nan 8.150 nan 0.000 0.444 165 K N 0.223 120.657 120.400 0.056 0.000 2.057 165 K HA -0.030 4.290 4.320 0.000 0.000 0.206 165 K C 2.325 178.959 176.600 0.056 0.000 1.050 165 K CA 1.399 57.727 56.287 0.068 0.000 0.935 165 K CB -0.729 31.854 32.500 0.138 0.000 0.715 165 K HN 0.460 nan 8.250 nan 0.000 0.439 166 S N 1.295 117.035 115.700 0.068 0.000 2.359 166 S HA -0.154 4.317 4.470 0.000 0.000 0.224 166 S C 2.134 176.772 174.600 0.064 0.000 1.035 166 S CA 1.396 59.633 58.200 0.060 0.000 1.018 166 S CB -0.249 62.987 63.200 0.060 0.000 0.876 166 S HN 0.459 nan 8.310 nan 0.000 0.448 167 A N 1.264 124.131 122.820 0.079 0.000 1.930 167 A HA 0.031 4.351 4.320 0.000 0.000 0.217 167 A C 2.086 179.712 177.584 0.071 0.000 1.175 167 A CA 0.964 53.057 52.037 0.093 0.000 0.627 167 A CB -0.660 18.409 19.000 0.116 0.000 0.815 167 A HN 0.460 nan 8.150 nan 0.000 0.443 168 L N -0.284 120.960 121.223 0.035 0.000 1.994 168 L HA -0.229 4.111 4.340 0.000 0.000 0.208 168 L C 2.560 179.379 176.870 -0.085 0.000 1.071 168 L CA 2.237 57.052 54.840 -0.042 0.000 0.745 168 L CB -0.567 41.445 42.059 -0.078 0.000 0.892 168 L HN 0.534 nan 8.230 nan 0.000 0.431 169 E N -0.733 119.433 120.200 -0.056 0.000 2.097 169 E HA -0.285 4.066 4.350 0.000 0.000 0.196 169 E C 2.189 178.789 176.600 0.001 0.000 1.000 169 E CA 1.590 57.957 56.400 -0.056 0.000 0.804 169 E CB -0.206 29.480 29.700 -0.023 0.000 0.740 169 E HN 0.433 nan 8.360 nan 0.000 0.454 170 S N 0.283 116.016 115.700 0.056 0.000 2.359 170 S HA -0.157 4.313 4.470 0.000 0.000 0.224 170 S C 2.152 176.887 174.600 0.225 0.000 1.035 170 S CA 1.179 59.459 58.200 0.134 0.000 1.018 170 S CB -0.183 63.113 63.200 0.159 0.000 0.876 170 S HN 0.108 nan 8.310 nan 0.000 0.448 171 V N 2.445 122.470 119.914 0.185 0.000 2.407 171 V HA -0.161 3.960 4.120 0.000 0.000 0.248 171 V C 2.415 178.677 176.094 0.280 0.000 1.055 171 V CA 2.162 64.609 62.300 0.244 0.000 1.049 171 V CB -1.132 30.805 31.823 0.189 0.000 0.662 171 V HN 0.632 nan 8.190 nan 0.000 0.455 172 N N 0.344 119.135 118.700 0.151 0.000 2.166 172 N HA -0.188 4.552 4.740 0.000 0.000 0.186 172 N C 1.931 177.534 175.510 0.156 0.000 1.019 172 N CA 1.525 54.690 53.050 0.191 0.000 0.856 172 N CB -0.178 38.281 38.487 -0.047 0.000 0.993 172 N HN 0.395 nan 8.380 nan 0.000 0.426 173 R N -1.289 119.256 120.500 0.075 0.000 2.081 173 R HA -0.048 4.292 4.340 0.000 0.000 0.235 173 R C 1.840 178.096 176.300 -0.072 0.000 1.131 173 R CA 1.548 57.622 56.100 -0.042 0.000 0.960 173 R CB -0.356 29.851 30.300 -0.156 0.000 0.856 173 R HN 0.292 nan 8.270 nan 0.000 0.436 174 F N -0.392 119.598 119.950 0.068 0.000 2.149 174 F HA -0.137 4.390 4.527 0.000 0.000 0.294 174 F C 2.316 178.155 175.800 0.064 0.000 1.095 174 F CA 0.761 58.797 58.000 0.061 0.000 1.276 174 F CB -0.295 38.741 39.000 0.061 0.000 1.023 174 F HN -0.234 nan 8.300 nan 0.000 0.480 175 V N 0.192 120.275 119.914 0.282 0.000 2.546 175 V HA -0.356 3.764 4.120 0.000 0.000 0.254 175 V C 2.481 178.651 176.094 0.126 0.000 1.076 175 V CA 1.651 64.049 62.300 0.163 0.000 1.087 175 V CB -1.390 30.508 31.823 0.125 0.000 0.674 175 V HN 0.387 nan 8.190 nan 0.000 0.470 176 A N 1.588 124.484 122.820 0.127 0.000 1.902 176 A HA -0.252 4.069 4.320 0.000 0.000 0.217 176 A C 2.341 179.968 177.584 0.073 0.000 1.181 176 A CA 2.113 54.200 52.037 0.083 0.000 0.623 176 A CB -0.420 18.610 19.000 0.051 0.000 0.818 176 A HN 0.721 nan 8.150 nan 0.000 0.443 177 R N -0.942 119.604 120.500 0.076 0.000 2.119 177 R HA 0.064 4.404 4.340 0.000 0.000 0.222 177 R C 1.182 177.536 176.300 0.090 0.000 1.088 177 R CA 1.241 57.382 56.100 0.069 0.000 0.984 177 R CB -0.278 30.059 30.300 0.061 0.000 0.884 177 R HN 0.262 nan 8.270 nan 0.000 0.447 178 E N 0.612 120.888 120.200 0.126 0.000 2.502 178 E HA 0.086 4.436 4.350 0.000 0.000 0.194 178 E C 1.187 177.913 176.600 0.211 0.000 1.062 178 E CA 0.871 57.354 56.400 0.137 0.000 0.867 178 E CB 0.844 30.628 29.700 0.139 0.000 0.888 178 E HN 0.548 nan 8.360 nan 0.000 0.510 179 A N -0.179 122.749 122.820 0.179 0.000 2.127 179 A HA 0.279 4.599 4.320 0.000 0.000 0.204 179 A C 2.219 179.920 177.584 0.196 0.000 1.243 179 A CA 0.684 52.863 52.037 0.237 0.000 0.887 179 A CB -0.239 18.821 19.000 0.099 0.000 0.933 179 A HN 0.251 nan 8.150 nan 0.000 0.479 180 G N 0.779 109.642 108.800 0.105 0.000 2.450 180 G HA2 -0.255 3.705 3.960 0.000 0.000 0.220 180 G HA3 -0.255 3.705 3.960 0.000 0.000 0.220 180 G C 1.557 176.479 174.900 0.036 0.000 1.130 180 G CA 1.263 46.400 45.100 0.061 0.000 0.760 180 G HN 0.554 nan 8.290 nan 0.000 0.557 181 K N -0.524 119.872 120.400 -0.007 0.000 2.032 181 K HA -0.100 4.220 4.320 0.000 0.000 0.209 181 K C 1.988 178.508 176.600 -0.133 0.000 1.048 181 K CA 1.324 57.534 56.287 -0.129 0.000 0.927 181 K CB -0.304 32.029 32.500 -0.279 0.000 0.712 181 K HN 0.493 nan 8.250 nan 0.000 0.441 182 Y N 0.055 120.353 120.300 -0.004 0.000 2.578 182 Y HA 0.049 4.599 4.550 0.000 0.000 0.297 182 Y C 1.410 177.305 175.900 -0.010 0.000 1.176 182 Y CA 0.510 58.605 58.100 -0.008 0.000 1.315 182 Y CB 0.059 38.512 38.460 -0.011 0.000 1.031 182 Y HN 0.280 nan 8.280 nan 0.000 0.524 183 G N 0.157 109.027 108.800 0.115 0.000 2.147 183 G HA2 -0.260 3.700 3.960 0.000 0.000 0.244 183 G HA3 -0.260 3.700 3.960 0.000 0.000 0.244 183 G C -0.236 174.702 174.900 0.063 0.000 1.005 183 G CA 0.184 45.323 45.100 0.065 0.000 0.713 183 G HN 0.165 nan 8.290 nan 0.000 0.515 184 V N 0.683 120.650 119.914 0.089 0.000 2.532 184 V HA 0.620 4.741 4.120 0.000 0.000 0.295 184 V C 0.898 177.020 176.094 0.048 0.000 1.041 184 V CA -0.835 61.497 62.300 0.054 0.000 0.926 184 V CB 1.584 33.428 31.823 0.035 0.000 0.992 184 V HN 0.415 nan 8.190 nan 0.000 0.457 185 R N 1.822 122.342 120.500 0.034 0.000 2.573 185 R HA 0.703 5.043 4.340 0.000 0.000 0.272 185 R C -0.487 175.842 176.300 0.049 0.000 1.009 185 R CA -0.433 55.691 56.100 0.041 0.000 1.059 185 R CB 1.576 31.898 30.300 0.036 0.000 1.112 185 R HN 0.640 nan 8.270 nan 0.000 0.517 186 S N 1.254 116.996 115.700 0.071 0.000 2.672 186 S HA 0.441 4.911 4.470 0.000 0.000 0.291 186 S C -1.321 173.357 174.600 0.130 0.000 1.145 186 S CA -0.769 57.503 58.200 0.120 0.000 1.013 186 S CB 0.585 63.868 63.200 0.139 0.000 1.017 186 S HN 0.640 nan 8.310 nan 0.000 0.487 187 N N 2.576 121.362 118.700 0.143 0.000 2.610 187 N HA 0.534 5.274 4.740 0.000 0.000 0.264 187 N C -1.983 173.560 175.510 0.055 0.000 1.348 187 N CA -0.613 52.482 53.050 0.075 0.000 0.819 187 N CB 1.528 40.045 38.487 0.050 0.000 1.521 187 N HN 0.379 nan 8.380 nan 0.000 0.497 188 L N 0.831 122.033 121.223 -0.036 0.000 2.333 188 L HA 0.579 4.920 4.340 0.000 0.000 0.269 188 L C -0.550 176.266 176.870 -0.090 0.000 1.010 188 L CA -0.840 53.946 54.840 -0.089 0.000 0.818 188 L CB 1.945 43.900 42.059 -0.174 0.000 1.306 188 L HN 0.273 nan 8.230 nan 0.000 0.430 189 V N 2.151 122.027 119.914 -0.064 0.000 2.350 189 V HA 0.611 4.731 4.120 0.000 0.000 0.285 189 V C 0.049 176.090 176.094 -0.089 0.000 1.014 189 V CA -0.916 61.344 62.300 -0.067 0.000 0.831 189 V CB 1.453 33.285 31.823 0.014 0.000 1.000 189 V HN 0.832 nan 8.190 nan 0.000 0.433 190 A N 4.719 127.408 122.820 -0.219 0.000 2.539 190 A HA 0.749 5.069 4.320 0.000 0.000 0.306 190 A C 0.719 178.273 177.584 -0.051 0.000 1.392 190 A CA 0.139 52.060 52.037 -0.193 0.000 1.060 190 A CB -0.099 18.605 19.000 -0.492 0.000 1.134 190 A HN 1.156 nan 8.150 nan 0.000 0.542 191 A N 2.359 125.215 122.820 0.060 0.000 2.313 191 A HA 0.722 5.042 4.320 0.000 0.000 0.261 191 A C 0.941 178.534 177.584 0.016 0.000 1.090 191 A CA 0.218 52.312 52.037 0.094 0.000 0.807 191 A CB 0.189 19.278 19.000 0.148 0.000 1.055 191 A HN 1.231 nan 8.150 nan 0.000 0.492 192 G N -1.003 107.630 108.800 -0.279 0.000 2.606 192 G HA2 0.578 4.538 3.960 0.000 0.000 0.262 192 G HA3 0.578 4.538 3.960 0.000 0.000 0.262 192 G C -2.941 171.720 174.900 -0.398 0.000 1.394 192 G CA -1.489 43.076 45.100 -0.892 0.000 1.044 192 G HN 0.517 nan 8.290 nan 0.000 0.553 193 P HA 0.365 nan 4.420 nan 0.000 0.276 193 P C -0.920 176.437 177.300 0.094 0.000 1.235 193 P CA 0.023 62.975 63.100 -0.247 0.000 0.772 193 P CB 0.947 32.468 31.700 -0.298 0.000 0.871 194 I N 3.528 124.106 120.570 0.014 0.000 2.439 194 I HA 0.274 4.444 4.170 0.000 0.000 0.285 194 I C 0.370 176.485 176.117 -0.003 0.000 1.021 194 I CA -0.746 60.580 61.300 0.043 0.000 1.091 194 I CB 1.134 39.163 38.000 0.049 0.000 1.242 194 I HN 0.034 nan 8.210 nan 0.000 0.439 195 R N 4.822 125.320 120.500 -0.004 0.000 2.513 195 R HA 0.163 4.503 4.340 0.000 0.000 0.333 195 R C 0.428 176.728 176.300 -0.000 0.000 0.925 195 R CA 0.206 56.301 56.100 -0.007 0.000 1.072 195 R CB -0.396 29.899 30.300 -0.009 0.000 0.914 195 R HN 0.877 nan 8.270 nan 0.000 0.408 196 T N -1.081 113.473 114.554 0.000 0.000 2.405 196 T HA 0.216 4.566 4.350 0.000 0.000 0.197 196 T C 1.083 175.786 174.700 0.006 0.000 0.784 196 T CA -0.856 61.251 62.100 0.011 0.000 1.262 196 T CB 0.176 69.053 68.868 0.015 0.000 2.105 196 T HN 0.309 nan 8.240 nan 0.000 0.474 197 L N 0.774 122.002 121.223 0.008 0.000 2.221 197 L HA 0.420 4.761 4.340 0.000 0.000 0.202 197 L C 2.640 179.517 176.870 0.010 0.000 1.074 197 L CA 1.995 56.839 54.840 0.007 0.000 0.795 197 L CB -1.549 40.515 42.059 0.009 0.000 0.960 197 L HN 0.795 nan 8.230 nan 0.000 0.458 198 A N 0.373 123.200 122.820 0.011 0.000 1.933 198 A HA -0.177 4.143 4.320 0.000 0.000 0.218 198 A C 1.910 179.496 177.584 0.004 0.000 1.175 198 A CA 1.660 53.704 52.037 0.012 0.000 0.628 198 A CB -0.397 18.610 19.000 0.011 0.000 0.814 198 A HN 0.504 nan 8.150 nan 0.000 0.444 199 M N 0.202 119.799 119.600 -0.005 0.000 2.628 199 M HA 0.137 4.617 4.480 0.000 0.000 0.232 199 M C 1.328 177.629 176.300 0.001 0.000 1.128 199 M CA 0.541 55.837 55.300 -0.007 0.000 1.040 199 M CB -0.948 31.641 32.600 -0.017 0.000 1.608 199 M HN 0.293 nan 8.290 nan 0.000 0.507 200 S N 0.129 115.832 115.700 0.005 0.000 2.524 200 S HA 0.283 4.753 4.470 0.000 0.000 0.216 200 S C 1.743 176.349 174.600 0.009 0.000 0.987 200 S CA 0.618 58.822 58.200 0.006 0.000 0.909 200 S CB 0.399 63.602 63.200 0.005 0.000 0.781 200 S HN 0.556 nan 8.310 nan 0.000 0.521 201 A N 0.468 123.295 122.820 0.012 0.000 2.138 201 A HA 0.467 4.787 4.320 0.000 0.000 0.203 201 A C 1.258 178.853 177.584 0.017 0.000 1.286 201 A CA -0.076 51.970 52.037 0.015 0.000 0.929 201 A CB 0.049 19.060 19.000 0.018 0.000 0.975 201 A HN 0.408 nan 8.150 nan 0.000 0.480 202 I N 0.068 120.647 120.570 0.015 0.000 3.806 202 I HA 0.089 4.259 4.170 0.000 0.000 0.321 202 I C 0.819 176.945 176.117 0.015 0.000 1.315 202 I CA 0.368 61.678 61.300 0.017 0.000 1.148 202 I CB 0.696 38.704 38.000 0.014 0.000 1.028 202 I HN 0.119 nan 8.210 nan 0.000 0.415 203 V N -0.504 119.419 119.914 0.014 0.000 3.079 203 V HA 0.108 4.228 4.120 0.000 0.000 0.232 203 V C 2.062 178.165 176.094 0.015 0.000 1.594 203 V CA 0.697 63.006 62.300 0.015 0.000 1.153 203 V CB 0.428 32.259 31.823 0.012 0.000 1.049 203 V HN 0.348 nan 8.190 nan 0.000 0.448 204 G N 0.367 109.175 108.800 0.013 0.000 2.625 204 G HA2 0.301 4.261 3.960 0.000 0.000 0.214 204 G HA3 0.301 4.261 3.960 0.000 0.000 0.214 204 G C 1.320 176.228 174.900 0.013 0.000 1.132 204 G CA 1.102 46.210 45.100 0.012 0.000 0.782 204 G HN 1.281 nan 8.290 nan 0.000 0.538 205 G N -1.419 107.391 108.800 0.016 0.000 2.184 205 G HA2 0.047 4.007 3.960 0.000 0.000 0.206 205 G HA3 0.047 4.007 3.960 0.000 0.000 0.206 205 G C 1.190 176.100 174.900 0.017 0.000 0.995 205 G CA 0.802 45.912 45.100 0.017 0.000 0.651 205 G HN 1.097 nan 8.290 nan 0.000 0.511 206 A N -0.258 122.573 122.820 0.018 0.000 2.125 206 A HA 0.410 4.730 4.320 0.000 0.000 0.219 206 A C 2.025 179.622 177.584 0.022 0.000 1.156 206 A CA 1.587 53.635 52.037 0.019 0.000 0.671 206 A CB -0.184 18.827 19.000 0.019 0.000 0.794 206 A HN 0.816 nan 8.150 nan 0.000 0.459 207 L N -1.941 119.296 121.223 0.023 0.000 2.667 207 L HA 0.318 4.658 4.340 0.000 0.000 0.232 207 L C 1.544 178.429 176.870 0.026 0.000 1.138 207 L CA 0.338 55.194 54.840 0.027 0.000 0.921 207 L CB -0.015 42.062 42.059 0.031 0.000 1.180 207 L HN 0.597 nan 8.230 nan 0.000 0.487 208 G N 0.579 109.393 108.800 0.023 0.000 3.299 208 G HA2 -0.256 3.704 3.960 0.000 0.000 0.251 208 G HA3 -0.256 3.704 3.960 0.000 0.000 0.251 208 G C 0.564 175.476 174.900 0.021 0.000 1.741 208 G CA 0.284 45.397 45.100 0.021 0.000 1.151 208 G HN 0.270 nan 8.290 nan 0.000 0.561 209 E N -0.574 119.639 120.200 0.022 0.000 2.714 209 E HA 0.069 4.420 4.350 0.000 0.000 0.240 209 E C 1.940 178.554 176.600 0.024 0.000 1.102 209 E CA 0.734 57.148 56.400 0.022 0.000 1.758 209 E CB 0.267 29.978 29.700 0.019 0.000 2.849 209 E HN 0.452 nan 8.360 nan 0.000 1.071 210 E N 1.799 122.014 120.200 0.025 0.000 2.171 210 E HA -0.176 4.174 4.350 0.000 0.000 0.197 210 E C 1.618 178.236 176.600 0.030 0.000 0.997 210 E CA 1.703 58.118 56.400 0.026 0.000 0.810 210 E CB -0.338 29.378 29.700 0.027 0.000 0.738 210 E HN 0.255 nan 8.360 nan 0.000 0.467 211 A N 0.778 123.617 122.820 0.032 0.000 1.956 211 A HA 0.307 4.627 4.320 0.000 0.000 0.212 211 A C 2.372 179.977 177.584 0.034 0.000 1.188 211 A CA 0.649 52.708 52.037 0.036 0.000 0.675 211 A CB -0.745 18.279 19.000 0.040 0.000 0.845 211 A HN 0.342 nan 8.150 nan 0.000 0.455 212 G N -0.772 108.046 108.800 0.030 0.000 2.708 212 G HA2 0.215 4.175 3.960 0.000 0.000 0.210 212 G HA3 0.215 4.175 3.960 0.000 0.000 0.210 212 G C 1.156 176.073 174.900 0.028 0.000 1.141 212 G CA 1.074 46.190 45.100 0.028 0.000 0.788 212 G HN 0.690 nan 8.290 nan 0.000 0.531 213 A N -0.428 122.410 122.820 0.029 0.000 2.035 213 A HA 0.175 4.495 4.320 0.000 0.000 0.208 213 A C 2.321 179.925 177.584 0.033 0.000 1.206 213 A CA 0.606 52.660 52.037 0.029 0.000 0.773 213 A CB 0.035 19.050 19.000 0.026 0.000 0.878 213 A HN 0.245 nan 8.150 nan 0.000 0.469 214 Q N 0.185 120.006 119.800 0.035 0.000 2.096 214 Q HA -0.051 4.289 4.340 0.000 0.000 0.197 214 Q C 2.058 178.086 176.000 0.048 0.000 0.964 214 Q CA 0.906 56.733 55.803 0.040 0.000 0.838 214 Q CB -0.423 28.339 28.738 0.040 0.000 0.906 214 Q HN 0.561 nan 8.270 nan 0.000 0.444 215 I N 1.671 122.267 120.570 0.044 0.000 2.058 215 I HA -0.279 3.891 4.170 0.000 0.000 0.235 215 I C 2.349 178.496 176.117 0.050 0.000 1.053 215 I CA 1.520 62.845 61.300 0.042 0.000 1.313 215 I CB -1.502 36.515 38.000 0.028 0.000 1.039 215 I HN 0.288 nan 8.210 nan 0.000 0.396 216 Q N -0.029 119.798 119.800 0.044 0.000 2.308 216 Q HA -0.216 4.125 4.340 0.000 0.000 0.209 216 Q C 2.222 178.260 176.000 0.064 0.000 0.985 216 Q CA 1.226 57.059 55.803 0.050 0.000 0.881 216 Q CB -0.281 28.481 28.738 0.040 0.000 0.917 216 Q HN 0.394 nan 8.270 nan 0.000 0.443 217 L N 0.883 122.142 121.223 0.060 0.000 2.131 217 L HA -0.099 4.241 4.340 0.000 0.000 0.206 217 L C 2.023 178.943 176.870 0.083 0.000 1.087 217 L CA 1.113 55.990 54.840 0.062 0.000 0.767 217 L CB -0.433 41.653 42.059 0.046 0.000 0.917 217 L HN 0.210 nan 8.230 nan 0.000 0.441 218 L N -2.913 118.370 121.223 0.100 0.000 2.270 218 L HA 0.003 4.343 4.340 0.000 0.000 0.210 218 L C 1.949 178.957 176.870 0.228 0.000 1.104 218 L CA 1.211 56.139 54.840 0.147 0.000 0.804 218 L CB -1.571 40.581 42.059 0.154 0.000 0.937 218 L HN 0.326 nan 8.230 nan 0.000 0.450 219 E N 1.355 121.657 120.200 0.171 0.000 2.001 219 E HA -0.196 4.154 4.350 0.000 0.000 0.195 219 E C 1.780 178.509 176.600 0.215 0.000 1.002 219 E CA 1.600 58.103 56.400 0.172 0.000 0.819 219 E CB -0.110 29.647 29.700 0.096 0.000 0.769 219 E HN 0.574 nan 8.360 nan 0.000 0.454 220 E N -0.323 119.968 120.200 0.152 0.000 2.510 220 E HA -0.096 4.254 4.350 0.000 0.000 0.202 220 E C 1.289 177.975 176.600 0.144 0.000 1.072 220 E CA 0.271 56.756 56.400 0.141 0.000 0.883 220 E CB 0.036 29.792 29.700 0.093 0.000 0.818 220 E HN 0.267 nan 8.360 nan 0.000 0.548 221 G N -0.404 108.498 108.800 0.168 0.000 3.159 221 G HA2 -0.091 3.869 3.960 0.000 0.000 0.232 221 G HA3 -0.091 3.869 3.960 0.000 0.000 0.232 221 G C 0.803 175.783 174.900 0.132 0.000 1.116 221 G CA -0.449 44.720 45.100 0.116 0.000 0.767 221 G HN 0.277 nan 8.290 nan 0.000 0.547 222 W N 0.918 122.234 121.300 0.027 0.000 2.812 222 W HA 0.125 4.785 4.660 -0.000 0.000 0.263 222 W C 1.198 177.771 176.519 0.090 0.000 1.284 222 W CA 0.727 58.074 57.345 0.004 0.000 1.430 222 W CB 0.564 29.991 29.460 -0.055 0.000 1.088 222 W HN 0.277 nan 8.180 nan 0.000 0.623 223 D N -0.054 120.567 120.400 0.368 0.000 2.213 223 D HA -0.126 4.514 4.640 0.000 0.000 0.205 223 D C 1.950 178.351 176.300 0.167 0.000 0.961 223 D CA 1.341 55.522 54.000 0.301 0.000 0.853 223 D CB 0.083 41.024 40.800 0.236 0.000 0.967 223 D HN 0.151 nan 8.370 nan 0.000 0.496 224 Q N -0.115 119.752 119.800 0.112 0.000 1.990 224 Q HA -0.037 4.303 4.340 0.000 0.000 0.200 224 Q C 2.434 178.441 176.000 0.012 0.000 0.980 224 Q CA 1.170 57.003 55.803 0.050 0.000 0.832 224 Q CB 0.004 28.760 28.738 0.029 0.000 0.897 224 Q HN 0.184 nan 8.270 nan 0.000 0.427 225 R N 0.813 121.291 120.500 -0.038 0.000 2.070 225 R HA -0.004 4.336 4.340 0.000 0.000 0.233 225 R C 0.820 177.078 176.300 -0.070 0.000 1.137 225 R CA 0.673 56.713 56.100 -0.099 0.000 0.945 225 R CB -0.604 29.566 30.300 -0.217 0.000 0.845 225 R HN 0.144 nan 8.270 nan 0.000 0.430 226 A N 2.520 125.320 122.820 -0.034 0.000 2.550 226 A HA 0.035 4.355 4.320 0.000 0.000 0.263 226 A C -1.692 175.933 177.584 0.068 0.000 1.065 226 A CA -0.770 51.298 52.037 0.053 0.000 0.786 226 A CB -0.008 19.127 19.000 0.225 0.000 0.985 226 A HN 0.091 nan 8.150 nan 0.000 0.518 227 P HA -0.158 nan 4.420 nan 0.000 0.221 227 P C 0.917 178.253 177.300 0.060 0.000 1.145 227 P CA 1.314 64.434 63.100 0.034 0.000 0.795 227 P CB -0.010 31.698 31.700 0.013 0.000 0.775 228 I N -6.092 114.536 120.570 0.097 0.000 3.956 228 I HA 0.451 4.621 4.170 0.000 0.000 0.333 228 I C 0.678 176.868 176.117 0.122 0.000 1.302 228 I CA -0.235 61.125 61.300 0.099 0.000 1.122 228 I CB -0.486 37.579 38.000 0.108 0.000 1.013 228 I HN -0.109 nan 8.210 nan 0.000 0.405 229 G N 1.414 110.313 108.800 0.165 0.000 2.716 229 G HA2 -0.253 3.707 3.960 0.000 0.000 0.686 229 G HA3 -0.253 3.707 3.960 0.000 0.000 0.686 229 G C -1.266 173.815 174.900 0.302 0.000 1.337 229 G CA -0.348 44.865 45.100 0.189 0.000 0.829 229 G HN 0.454 nan 8.290 nan 0.000 0.599 230 W N 3.821 125.192 121.300 0.119 0.000 2.521 230 W HA 0.451 5.112 4.660 0.000 0.000 0.310 230 W C -0.291 176.265 176.519 0.062 0.000 1.000 230 W CA -0.988 56.432 57.345 0.125 0.000 1.353 230 W CB 0.985 30.593 29.460 0.248 0.000 1.276 230 W HN 0.682 nan 8.180 nan 0.000 0.417 231 N N 5.226 123.566 118.700 -0.599 0.000 2.402 231 N HA 0.035 4.775 4.740 0.000 0.000 0.259 231 N C 1.490 176.662 175.510 -0.564 0.000 1.167 231 N CA -0.086 52.700 53.050 -0.441 0.000 0.949 231 N CB 0.610 38.895 38.487 -0.335 0.000 1.212 231 N HN 0.442 nan 8.380 nan 0.000 0.493 232 M N 2.691 122.146 119.600 -0.243 0.000 2.149 232 M HA -0.209 4.271 4.480 0.000 0.000 0.261 232 M C 2.023 178.257 176.300 -0.109 0.000 1.064 232 M CA 1.413 56.672 55.300 -0.069 0.000 1.102 232 M CB -0.193 32.443 32.600 0.059 0.000 1.369 232 M HN 0.480 nan 8.290 nan 0.000 0.408 233 K N -0.488 119.839 120.400 -0.122 0.000 2.439 233 K HA -0.025 4.295 4.320 0.000 0.000 0.197 233 K C -0.127 176.380 176.600 -0.156 0.000 1.041 233 K CA 0.824 57.048 56.287 -0.106 0.000 0.970 233 K CB -0.381 32.073 32.500 -0.075 0.000 0.773 233 K HN 0.180 nan 8.250 nan 0.000 0.479 234 D N 0.825 121.086 120.400 -0.231 0.000 2.427 234 D HA 0.328 4.968 4.640 0.000 0.000 0.226 234 D C 0.078 176.201 176.300 -0.295 0.000 1.076 234 D CA -0.423 53.421 54.000 -0.260 0.000 0.849 234 D CB 1.578 42.226 40.800 -0.253 0.000 1.052 234 D HN 0.131 nan 8.370 nan 0.000 0.515 235 A N 2.833 125.475 122.820 -0.296 0.000 2.251 235 A HA 0.027 4.347 4.320 0.000 0.000 0.209 235 A C 1.864 179.348 177.584 -0.166 0.000 1.187 235 A CA 0.436 52.346 52.037 -0.211 0.000 0.823 235 A CB -0.179 18.697 19.000 -0.206 0.000 0.846 235 A HN 0.575 nan 8.150 nan 0.000 0.486 236 T N 1.464 115.894 114.554 -0.207 0.000 2.759 236 T HA -0.094 4.256 4.350 0.000 0.000 0.269 236 T C -0.366 174.302 174.700 -0.054 0.000 1.042 236 T CA 1.887 63.923 62.100 -0.106 0.000 1.140 236 T CB -0.991 67.816 68.868 -0.102 0.000 0.864 236 T HN 0.416 nan 8.240 nan 0.000 0.455 237 P HA 0.026 nan 4.420 nan 0.000 0.217 237 P C 1.687 179.022 177.300 0.059 0.000 1.151 237 P CA 0.425 63.510 63.100 -0.024 0.000 0.828 237 P CB -0.147 31.498 31.700 -0.092 0.000 0.788 238 V N 0.411 120.377 119.914 0.086 0.000 2.270 238 V HA -0.255 3.866 4.120 0.000 0.000 0.245 238 V C 2.482 178.634 176.094 0.096 0.000 1.043 238 V CA 2.284 64.667 62.300 0.138 0.000 1.014 238 V CB -1.744 30.177 31.823 0.164 0.000 0.645 238 V HN 0.084 nan 8.190 nan 0.000 0.447 239 A N -0.384 122.482 122.820 0.076 0.000 1.917 239 A HA -0.301 4.019 4.320 0.000 0.000 0.219 239 A C 2.294 179.913 177.584 0.058 0.000 1.182 239 A CA 2.281 54.362 52.037 0.074 0.000 0.633 239 A CB -0.503 18.547 19.000 0.084 0.000 0.819 239 A HN 0.551 nan 8.150 nan 0.000 0.448 240 K N -1.234 119.195 120.400 0.048 0.000 2.148 240 K HA -0.077 4.243 4.320 0.000 0.000 0.204 240 K C 2.091 178.726 176.600 0.059 0.000 1.050 240 K CA 1.575 57.888 56.287 0.043 0.000 0.942 240 K CB -0.312 32.205 32.500 0.029 0.000 0.724 240 K HN 0.512 nan 8.250 nan 0.000 0.446 241 T N 1.056 115.654 114.554 0.073 0.000 2.777 241 T HA -0.098 4.252 4.350 0.000 0.000 0.266 241 T C 2.006 176.754 174.700 0.080 0.000 1.040 241 T CA 1.090 63.241 62.100 0.085 0.000 1.141 241 T CB -0.121 68.811 68.868 0.105 0.000 0.868 241 T HN -0.060 nan 8.240 nan 0.000 0.444 242 V N 0.891 120.852 119.914 0.077 0.000 2.343 242 V HA -0.195 3.925 4.120 0.000 0.000 0.247 242 V C 2.824 178.960 176.094 0.070 0.000 1.051 242 V CA 1.324 63.668 62.300 0.073 0.000 1.036 242 V CB -0.775 31.092 31.823 0.073 0.000 0.654 242 V HN 0.598 nan 8.190 nan 0.000 0.451 243 C N 0.198 119.537 119.300 0.065 0.000 2.425 243 C HA -0.091 4.369 4.460 0.000 0.000 0.277 243 C C 3.092 178.133 174.990 0.086 0.000 1.280 243 C CA 0.727 59.784 59.018 0.065 0.000 1.744 243 C CB -1.356 26.416 27.740 0.053 0.000 1.989 243 C HN 0.638 nan 8.230 nan 0.000 0.491 244 A N 0.245 123.120 122.820 0.093 0.000 1.883 244 A HA -0.126 4.194 4.320 0.000 0.000 0.217 244 A C 2.014 179.674 177.584 0.127 0.000 1.186 244 A CA 1.418 53.528 52.037 0.123 0.000 0.624 244 A CB -0.661 18.401 19.000 0.105 0.000 0.822 244 A HN 0.452 nan 8.150 nan 0.000 0.444 245 L N -0.546 120.736 121.223 0.098 0.000 2.261 245 L HA -0.061 4.280 4.340 0.000 0.000 0.216 245 L C 2.075 178.990 176.870 0.075 0.000 1.114 245 L CA 1.398 56.289 54.840 0.085 0.000 0.777 245 L CB -1.084 41.019 42.059 0.074 0.000 0.910 245 L HN 0.410 nan 8.230 nan 0.000 0.440 246 L N -1.252 120.016 121.223 0.074 0.000 2.591 246 L HA 0.016 4.356 4.340 0.000 0.000 0.228 246 L C 1.474 178.377 176.870 0.055 0.000 1.133 246 L CA -0.166 54.708 54.840 0.057 0.000 0.880 246 L CB -0.113 41.977 42.059 0.051 0.000 1.033 246 L HN 0.280 nan 8.230 nan 0.000 0.450 247 S N -2.223 113.528 115.700 0.086 0.000 2.647 247 S HA 0.186 4.656 4.470 0.000 0.000 0.284 247 S C 0.546 175.126 174.600 -0.033 0.000 1.134 247 S CA -0.716 57.533 58.200 0.081 0.000 1.027 247 S CB 0.816 64.175 63.200 0.264 0.000 1.180 247 S HN 0.096 nan 8.310 nan 0.000 0.521 248 D N -0.802 119.458 120.400 -0.233 0.000 2.328 248 D HA 0.092 4.732 4.640 0.000 0.000 0.221 248 D C 0.065 175.994 176.300 -0.618 0.000 1.072 248 D CA 0.275 54.012 54.000 -0.439 0.000 0.850 248 D CB -0.189 40.266 40.800 -0.575 0.000 0.922 248 D HN 0.646 nan 8.370 nan 0.000 0.516 249 W N 0.524 121.836 121.300 0.020 0.000 3.353 249 W HA 0.289 4.949 4.660 0.000 0.000 0.304 249 W C 0.641 177.174 176.519 0.024 0.000 1.273 249 W CA -0.157 57.201 57.345 0.021 0.000 1.773 249 W CB 0.353 29.826 29.460 0.021 0.000 1.095 249 W HN -0.170 nan 8.180 nan 0.000 0.676 250 L N 0.597 121.891 121.223 0.119 0.000 2.745 250 L HA 0.227 4.567 4.340 0.000 0.000 0.296 250 L C -1.775 175.118 176.870 0.038 0.000 1.362 250 L CA -1.113 53.785 54.840 0.097 0.000 0.724 250 L CB 1.034 43.159 42.059 0.109 0.000 1.069 250 L HN -0.250 nan 8.230 nan 0.000 0.535 251 P HA -0.107 nan 4.420 nan 0.000 0.222 251 P C 1.079 178.379 177.300 0.001 0.000 1.147 251 P CA 0.811 63.898 63.100 -0.022 0.000 0.790 251 P CB 0.337 32.004 31.700 -0.056 0.000 0.780 252 A N -1.799 121.032 122.820 0.017 0.000 2.574 252 A HA 0.263 4.583 4.320 0.000 0.000 0.283 252 A C 0.565 178.166 177.584 0.028 0.000 1.270 252 A CA 0.091 52.140 52.037 0.020 0.000 0.945 252 A CB -0.472 18.541 19.000 0.020 0.000 1.127 252 A HN 0.078 nan 8.150 nan 0.000 0.522 253 T N 0.753 115.328 114.554 0.035 0.000 2.809 253 T HA 0.578 4.928 4.350 0.000 0.000 0.296 253 T C -0.797 173.925 174.700 0.038 0.000 1.015 253 T CA 0.051 62.175 62.100 0.040 0.000 0.954 253 T CB 0.317 69.216 68.868 0.052 0.000 0.950 253 T HN 0.151 nan 8.240 nan 0.000 0.450 254 T N 2.616 117.189 114.554 0.033 0.000 2.923 254 T HA 0.607 4.957 4.350 0.000 0.000 0.311 254 T C 0.824 175.541 174.700 0.028 0.000 1.183 254 T CA 0.110 62.231 62.100 0.035 0.000 1.020 254 T CB 1.513 70.402 68.868 0.034 0.000 1.165 254 T HN 0.958 nan 8.240 nan 0.000 0.482 255 G N 2.084 110.906 108.800 0.037 0.000 2.153 255 G HA2 -0.184 3.776 3.960 0.000 0.000 0.252 255 G HA3 -0.184 3.776 3.960 0.000 0.000 0.252 255 G C -0.146 174.759 174.900 0.009 0.000 0.994 255 G CA 0.215 45.329 45.100 0.023 0.000 0.698 255 G HN 0.695 nan 8.290 nan 0.000 0.521 256 D N -0.658 119.752 120.400 0.016 0.000 2.487 256 D HA 0.705 5.345 4.640 0.000 0.000 0.262 256 D C 0.619 176.903 176.300 -0.026 0.000 1.130 256 D CA -0.318 53.688 54.000 0.010 0.000 1.038 256 D CB 1.086 41.904 40.800 0.030 0.000 1.142 256 D HN 0.170 nan 8.370 nan 0.000 0.575 257 I N 1.863 122.406 120.570 -0.044 0.000 2.468 257 I HA 0.219 4.389 4.170 0.000 0.000 0.284 257 I C -0.469 175.513 176.117 -0.225 0.000 1.038 257 I CA -0.612 60.572 61.300 -0.193 0.000 1.083 257 I CB 1.842 39.658 38.000 -0.306 0.000 1.223 257 I HN 0.061 nan 8.210 nan 0.000 0.443 258 I N 6.281 126.741 120.570 -0.184 0.000 2.325 258 I HA 0.172 4.342 4.170 0.000 0.000 0.291 258 I C -0.453 175.552 176.117 -0.187 0.000 1.019 258 I CA -0.379 60.881 61.300 -0.067 0.000 1.302 258 I CB 0.652 38.661 38.000 0.016 0.000 1.401 258 I HN 0.388 nan 8.210 nan 0.000 0.485 259 Y N 4.959 125.247 120.300 -0.021 0.000 2.452 259 Y HA 0.371 4.921 4.550 0.000 0.000 0.348 259 Y C 0.844 176.768 175.900 0.039 0.000 0.985 259 Y CA -0.583 57.476 58.100 -0.069 0.000 1.214 259 Y CB 0.832 39.150 38.460 -0.237 0.000 1.136 259 Y HN 0.621 nan 8.280 nan 0.000 0.523 260 A N 3.072 125.980 122.820 0.147 0.000 3.173 260 A HA 0.342 4.662 4.320 0.000 0.000 0.304 260 A C -0.200 177.530 177.584 0.244 0.000 1.318 260 A CA -0.533 51.644 52.037 0.233 0.000 1.069 260 A CB -0.633 18.500 19.000 0.222 0.000 1.147 260 A HN 0.731 nan 8.150 nan 0.000 0.547 261 D N -0.781 119.728 120.400 0.181 0.000 2.760 261 D HA 0.282 4.922 4.640 0.000 0.000 0.314 261 D C 0.902 177.338 176.300 0.227 0.000 1.464 261 D CA 0.254 54.150 54.000 -0.175 0.000 0.797 261 D CB -0.468 40.383 40.800 0.086 0.000 1.149 261 D HN 0.813 nan 8.370 nan 0.000 0.455 262 G N -0.011 109.103 108.800 0.523 0.000 2.196 262 G HA2 -0.143 3.817 3.960 0.000 0.000 0.268 262 G HA3 -0.143 3.817 3.960 0.000 0.000 0.268 262 G C 1.263 176.309 174.900 0.242 0.000 0.975 262 G CA 0.657 46.036 45.100 0.465 0.000 0.648 262 G HN 1.533 nan 8.290 nan 0.000 0.538 263 G N -1.231 107.684 108.800 0.192 0.000 2.157 263 G HA2 0.119 4.079 3.960 0.000 0.000 0.248 263 G HA3 0.119 4.079 3.960 0.000 0.000 0.248 263 G C 1.631 176.509 174.900 -0.036 0.000 0.979 263 G CA 1.230 46.384 45.100 0.089 0.000 0.650 263 G HN 2.041 nan 8.290 nan 0.000 0.529 264 A N 0.622 123.387 122.820 -0.091 0.000 1.948 264 A HA -0.041 4.279 4.320 0.000 0.000 0.220 264 A C 1.796 179.136 177.584 -0.407 0.000 1.177 264 A CA 2.429 54.238 52.037 -0.381 0.000 0.636 264 A CB -0.840 17.577 19.000 -0.971 0.000 0.815 264 A HN 1.749 nan 8.150 nan 0.000 0.449 265 H N -1.139 117.671 119.070 -0.432 0.000 2.563 265 H HA 0.073 4.629 4.556 0.000 0.000 0.272 265 H C 1.291 176.423 175.328 -0.327 0.000 1.005 265 H CA 1.416 57.221 56.048 -0.405 0.000 1.171 265 H CB -0.406 29.138 29.762 -0.362 0.000 1.351 265 H HN 0.420 nan 8.280 nan 0.000 0.602 266 T N -2.487 111.692 114.554 -0.625 0.000 3.105 266 T HA 0.165 4.515 4.350 0.000 0.000 0.253 266 T C 0.240 174.752 174.700 -0.313 0.000 1.047 266 T CA -0.621 61.153 62.100 -0.543 0.000 0.944 266 T CB 0.223 68.806 68.868 -0.476 0.000 1.016 266 T HN 0.238 nan 8.240 nan 0.000 0.544 267 Q N 0.420 120.055 119.800 -0.276 0.000 2.372 267 Q HA 0.464 4.804 4.340 0.000 0.000 0.273 267 Q C -0.121 175.758 176.000 -0.201 0.000 1.078 267 Q CA -0.735 54.946 55.803 -0.203 0.000 0.806 267 Q CB 2.474 31.110 28.738 -0.170 0.000 1.332 267 Q HN 0.118 nan 8.270 nan 0.000 0.435 268 L N 2.449 123.578 121.223 -0.156 0.000 2.446 268 L HA 0.276 4.616 4.340 0.000 0.000 0.219 268 L C 0.270 177.065 176.870 -0.125 0.000 1.116 268 L CA 1.075 55.830 54.840 -0.141 0.000 0.844 268 L CB 0.167 42.158 42.059 -0.112 0.000 0.970 268 L HN 0.659 nan 8.230 nan 0.000 0.457 269 L N 0.000 121.154 121.223 -0.115 0.000 2.949 269 L HA 0.000 4.340 4.340 0.000 0.000 0.249 269 L CA 0.000 54.785 54.840 -0.091 0.000 0.813 269 L CB 0.000 42.016 42.059 -0.071 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502