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 2pfy_1_C DATA FIRST_RESID 1 DATA SEQUENCE ATSWTXTAEQ PDANYLTQNA RQFADEVKAA TAGALEIKVQ SNSTLLKRPE DATA SEQUENCE VKRGVQQGVV QIGEVLVSAL GNEDPLFEID SVPFLASSFN ESEKLWKATR DATA SEQUENCE PLLAQRLDKQ GIVLVYGSPW PPQGIYTKKP VAALADLKGT RFRAYSASTS DATA SEQUENCE HXAALXGAVP TTVQTPEVPQ AFSTGVIDAX LTSPATGVDS QAWDYVKYYY DATA SEQUENCE DAQAFIPQSF VIANKRAFQR LPAEVRQAVL DAGAKAEIRG WQTARAKTRE DATA SEQUENCE LTDTLARNGX SVEPLPPQLA KELQAIGATX VSDWSKKAGA DGQQLLDAYR DATA SEQUENCE K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.573 177.584 -0.019 0.000 1.274 1 A CA 0.000 52.020 52.037 -0.028 0.000 0.836 1 A CB 0.000 18.988 19.000 -0.019 0.000 0.831 2 T N 2.313 116.844 114.554 -0.039 0.000 2.851 2 T HA 0.472 4.822 4.350 -0.000 0.000 0.298 2 T C 0.592 175.286 174.700 -0.011 0.000 0.977 2 T CA 0.485 62.578 62.100 -0.012 0.000 1.126 2 T CB 0.688 69.524 68.868 -0.053 0.000 0.916 2 T HN 0.582 nan 8.240 nan 0.000 0.529 3 S N 2.524 118.279 115.700 0.093 0.000 2.454 3 S HA 0.524 4.994 4.470 -0.000 0.000 0.306 3 S C -1.073 173.742 174.600 0.359 0.000 1.100 3 S CA -0.908 57.374 58.200 0.136 0.000 1.087 3 S CB 0.720 63.983 63.200 0.105 0.000 1.019 3 S HN 0.564 nan 8.310 nan 0.000 0.480 4 W N 1.485 122.799 121.300 0.023 0.000 2.689 4 W HA 0.558 5.218 4.660 -0.000 0.000 0.340 4 W C 0.446 176.987 176.519 0.038 0.000 1.060 4 W CA -0.928 56.440 57.345 0.038 0.000 1.218 4 W CB 1.008 30.502 29.460 0.057 0.000 1.410 4 W HN 0.466 nan 8.180 nan 0.000 0.528 8 A N 3.044 125.884 122.820 0.034 0.000 2.401 8 A HA 0.763 5.083 4.320 -0.000 0.000 0.310 8 A C 0.797 178.393 177.584 0.020 0.000 1.075 8 A CA -0.531 51.520 52.037 0.024 0.000 0.746 8 A CB 1.571 20.588 19.000 0.028 0.000 1.277 8 A HN 0.936 nan 8.150 nan 0.000 0.425 9 E N 0.087 120.299 120.200 0.021 0.000 2.107 9 E HA -0.084 4.266 4.350 -0.000 0.000 0.191 9 E C 0.131 176.754 176.600 0.039 0.000 0.982 9 E CA 0.885 57.309 56.400 0.040 0.000 0.809 9 E CB 0.161 29.908 29.700 0.078 0.000 0.756 9 E HN 0.637 nan 8.360 nan 0.000 0.459 10 Q N -0.199 119.616 119.800 0.025 0.000 2.306 10 Q HA 0.373 4.713 4.340 -0.000 0.000 0.269 10 Q C -2.430 173.574 176.000 0.006 0.000 1.053 10 Q CA -2.415 53.407 55.803 0.031 0.000 0.879 10 Q CB 0.856 29.613 28.738 0.031 0.000 1.344 10 Q HN -0.052 nan 8.270 nan 0.000 0.464 11 P HA -0.004 nan 4.420 nan 0.000 0.270 11 P C 0.193 177.493 177.300 0.001 0.000 1.223 11 P CA 0.025 63.129 63.100 0.006 0.000 0.785 11 P CB 0.583 32.288 31.700 0.008 0.000 0.923 12 D N 1.122 121.527 120.400 0.009 0.000 2.178 12 D HA -0.140 4.500 4.640 -0.000 0.000 0.201 12 D C 1.632 177.939 176.300 0.012 0.000 0.980 12 D CA 1.529 55.536 54.000 0.011 0.000 0.842 12 D CB -0.278 40.533 40.800 0.018 0.000 0.948 12 D HN 0.373 nan 8.370 nan 0.000 0.472 13 A N 0.648 123.479 122.820 0.017 0.000 2.169 13 A HA -0.078 4.242 4.320 -0.000 0.000 0.212 13 A C 1.144 178.745 177.584 0.028 0.000 1.153 13 A CA -0.143 51.911 52.037 0.028 0.000 0.756 13 A CB -0.296 18.727 19.000 0.039 0.000 0.813 13 A HN 0.094 nan 8.150 nan 0.000 0.471 14 N N 0.331 119.027 118.700 -0.007 0.000 2.458 14 N HA -0.036 4.704 4.740 -0.000 0.000 0.258 14 N C 0.981 176.429 175.510 -0.102 0.000 1.219 14 N CA 0.341 53.348 53.050 -0.072 0.000 0.902 14 N CB 0.375 38.784 38.487 -0.129 0.000 1.076 14 N HN 0.471 nan 8.380 nan 0.000 0.455 15 Y N 3.381 123.621 120.300 -0.099 0.000 2.333 15 Y HA -0.085 4.465 4.550 -0.000 0.000 0.290 15 Y C 1.828 177.639 175.900 -0.147 0.000 1.144 15 Y CA 0.812 58.846 58.100 -0.110 0.000 1.228 15 Y CB -0.338 38.058 38.460 -0.107 0.000 0.985 15 Y HN 0.475 nan 8.280 nan 0.000 0.542 16 L N 0.187 121.059 121.223 -0.585 0.000 2.056 16 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 16 L C 2.441 179.203 176.870 -0.180 0.000 1.078 16 L CA 1.841 56.419 54.840 -0.438 0.000 0.749 16 L CB -0.911 40.673 42.059 -0.792 0.000 0.901 16 L HN 0.279 nan 8.230 nan 0.000 0.433 17 T N -1.065 113.391 114.554 -0.163 0.000 2.777 17 T HA -0.209 4.141 4.350 -0.000 0.000 0.266 17 T C 1.901 176.609 174.700 0.014 0.000 1.040 17 T CA 1.165 63.236 62.100 -0.048 0.000 1.141 17 T CB -0.176 68.667 68.868 -0.041 0.000 0.868 17 T HN 0.356 nan 8.240 nan 0.000 0.444 18 Q N 0.750 120.558 119.800 0.013 0.000 2.096 18 Q HA -0.156 4.184 4.340 -0.000 0.000 0.204 18 Q C 2.424 178.465 176.000 0.068 0.000 0.982 18 Q CA 1.379 57.209 55.803 0.045 0.000 0.850 18 Q CB -0.260 28.509 28.738 0.051 0.000 0.901 18 Q HN 0.391 nan 8.270 nan 0.000 0.422 19 N N 0.494 119.237 118.700 0.073 0.000 2.120 19 N HA -0.151 4.589 4.740 -0.000 0.000 0.188 19 N C 1.557 177.165 175.510 0.163 0.000 1.024 19 N CA 1.597 54.700 53.050 0.087 0.000 0.852 19 N CB -0.226 38.309 38.487 0.079 0.000 1.003 19 N HN 0.249 nan 8.380 nan 0.000 0.424 20 A N 0.826 123.769 122.820 0.204 0.000 1.902 20 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 20 A C 2.234 180.007 177.584 0.316 0.000 1.181 20 A CA 1.233 53.459 52.037 0.315 0.000 0.623 20 A CB -0.492 18.633 19.000 0.207 0.000 0.818 20 A HN 0.342 nan 8.150 nan 0.000 0.443 21 R N -0.900 119.708 120.500 0.180 0.000 2.081 21 R HA -0.186 4.154 4.340 -0.000 0.000 0.235 21 R C 2.522 178.890 176.300 0.113 0.000 1.131 21 R CA 1.655 57.834 56.100 0.130 0.000 0.960 21 R CB -0.371 29.976 30.300 0.079 0.000 0.856 21 R HN 0.797 nan 8.270 nan 0.000 0.436 22 Q N 0.228 120.096 119.800 0.113 0.000 2.079 22 Q HA -0.190 4.150 4.340 -0.000 0.000 0.200 22 Q C 1.930 177.988 176.000 0.096 0.000 0.974 22 Q CA 1.467 57.317 55.803 0.077 0.000 0.840 22 Q CB -0.153 28.620 28.738 0.058 0.000 0.898 22 Q HN 0.285 nan 8.270 nan 0.000 0.430 23 F N 0.852 120.808 119.950 0.010 0.000 2.065 23 F HA -0.232 4.295 4.527 -0.000 0.000 0.298 23 F C 1.995 177.825 175.800 0.050 0.000 1.112 23 F CA 1.846 59.858 58.000 0.020 0.000 1.212 23 F CB -0.789 38.260 39.000 0.082 0.000 0.975 23 F HN 0.126 nan 8.300 nan 0.000 0.476 24 A N 0.248 122.993 122.820 -0.124 0.000 1.908 24 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 24 A C 2.007 179.467 177.584 -0.207 0.000 1.181 24 A CA 2.132 54.019 52.037 -0.250 0.000 0.627 24 A CB -1.185 17.819 19.000 0.007 0.000 0.818 24 A HN 0.534 nan 8.150 nan 0.000 0.445 25 D N -0.513 119.829 120.400 -0.097 0.000 2.117 25 D HA -0.120 4.520 4.640 -0.000 0.000 0.197 25 D C 1.942 178.179 176.300 -0.105 0.000 0.987 25 D CA 1.452 55.407 54.000 -0.076 0.000 0.829 25 D CB -0.367 40.414 40.800 -0.031 0.000 0.961 25 D HN 0.663 nan 8.370 nan 0.000 0.460 26 E N 0.086 120.215 120.200 -0.118 0.000 2.106 26 E HA -0.092 4.258 4.350 -0.000 0.000 0.192 26 E C 2.276 178.777 176.600 -0.165 0.000 0.984 26 E CA 0.340 56.674 56.400 -0.110 0.000 0.806 26 E CB 0.205 29.867 29.700 -0.064 0.000 0.750 26 E HN 0.038 nan 8.360 nan 0.000 0.458 27 V N 1.689 121.424 119.914 -0.299 0.000 2.332 27 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 27 V C 2.373 178.338 176.094 -0.215 0.000 1.055 27 V CA 1.889 64.003 62.300 -0.309 0.000 1.038 27 V CB -0.412 31.107 31.823 -0.507 0.000 0.651 27 V HN 0.216 nan 8.190 nan 0.000 0.450 28 K N 0.010 120.296 120.400 -0.191 0.000 2.057 28 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 28 K C 2.180 178.719 176.600 -0.102 0.000 1.049 28 K CA 1.505 57.710 56.287 -0.137 0.000 0.931 28 K CB -0.257 32.178 32.500 -0.108 0.000 0.714 28 K HN 0.433 nan 8.250 nan 0.000 0.440 29 A N 1.089 123.855 122.820 -0.091 0.000 1.873 29 A HA -0.042 4.278 4.320 -0.000 0.000 0.215 29 A C 2.334 179.880 177.584 -0.064 0.000 1.186 29 A CA 1.682 53.680 52.037 -0.066 0.000 0.616 29 A CB -0.803 18.165 19.000 -0.053 0.000 0.823 29 A HN 0.449 nan 8.150 nan 0.000 0.442 30 A N -0.284 122.492 122.820 -0.072 0.000 1.940 30 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 30 A C 2.243 179.787 177.584 -0.067 0.000 1.176 30 A CA 2.403 54.403 52.037 -0.062 0.000 0.631 30 A CB -1.210 17.753 19.000 -0.061 0.000 0.814 30 A HN 0.837 nan 8.150 nan 0.000 0.446 31 T N -4.270 110.232 114.554 -0.088 0.000 3.144 31 T HA 0.472 4.822 4.350 -0.000 0.000 0.249 31 T C 0.836 175.491 174.700 -0.076 0.000 1.089 31 T CA 0.946 62.992 62.100 -0.090 0.000 0.989 31 T CB -0.293 68.500 68.868 -0.125 0.000 0.992 31 T HN 1.760 nan 8.240 nan 0.000 0.540 32 A N 0.469 123.249 122.820 -0.066 0.000 2.745 32 A HA 0.127 4.447 4.320 -0.000 0.000 0.296 32 A C 1.738 179.288 177.584 -0.058 0.000 1.500 32 A CA 0.956 52.960 52.037 -0.054 0.000 0.766 32 A CB -2.271 16.703 19.000 -0.043 0.000 1.030 32 A HN 2.176 nan 8.150 nan 0.000 0.489 33 G N -3.117 105.641 108.800 -0.070 0.000 2.159 33 G HA2 0.068 4.028 3.960 -0.000 0.000 0.256 33 G HA3 0.068 4.028 3.960 -0.000 0.000 0.256 33 G C 1.352 176.206 174.900 -0.078 0.000 0.977 33 G CA 1.277 46.335 45.100 -0.069 0.000 0.652 33 G HN 2.311 nan 8.290 nan 0.000 0.531 34 A N -1.078 121.687 122.820 -0.091 0.000 1.897 34 A HA 0.529 4.849 4.320 -0.000 0.000 0.215 34 A C 1.211 178.712 177.584 -0.138 0.000 1.181 34 A CA 1.781 53.759 52.037 -0.099 0.000 0.620 34 A CB 0.056 18.998 19.000 -0.097 0.000 0.821 34 A HN 1.352 nan 8.150 nan 0.000 0.443 35 L N 0.611 121.722 121.223 -0.187 0.000 2.305 35 L HA 0.491 4.831 4.340 -0.000 0.000 0.284 35 L C -1.010 175.727 176.870 -0.221 0.000 1.013 35 L CA -0.405 54.270 54.840 -0.274 0.000 0.819 35 L CB 1.480 43.286 42.059 -0.422 0.000 1.227 35 L HN 0.270 nan 8.230 nan 0.000 0.417 36 E N 5.856 125.955 120.200 -0.168 0.000 2.145 36 E HA 0.459 4.809 4.350 -0.000 0.000 0.270 36 E C -1.014 175.556 176.600 -0.050 0.000 0.906 36 E CA -0.382 55.958 56.400 -0.099 0.000 0.761 36 E CB 2.041 31.714 29.700 -0.045 0.000 1.116 36 E HN 0.533 nan 8.360 nan 0.000 0.408 37 I N 3.401 123.950 120.570 -0.036 0.000 2.339 37 I HA 0.215 4.385 4.170 -0.000 0.000 0.290 37 I C -0.407 175.761 176.117 0.085 0.000 0.994 37 I CA -0.776 60.574 61.300 0.082 0.000 1.191 37 I CB 1.019 39.076 38.000 0.096 0.000 1.343 37 I HN 0.197 nan 8.210 nan 0.000 0.458 38 K N 5.554 126.025 120.400 0.118 0.000 2.253 38 K HA 0.421 4.741 4.320 -0.000 0.000 0.277 38 K C -0.820 175.841 176.600 0.101 0.000 1.053 38 K CA -0.391 55.950 56.287 0.090 0.000 0.892 38 K CB 1.489 34.035 32.500 0.076 0.000 1.102 38 K HN 0.281 nan 8.250 nan 0.000 0.469 39 V N 3.577 123.545 119.914 0.091 0.000 2.461 39 V HA 0.159 4.279 4.120 -0.000 0.000 0.275 39 V C -0.062 176.071 176.094 0.066 0.000 1.047 39 V CA -0.454 61.902 62.300 0.093 0.000 0.955 39 V CB 1.097 32.980 31.823 0.101 0.000 0.988 39 V HN 0.681 nan 8.190 nan 0.000 0.471 40 Q N 3.598 123.434 119.800 0.059 0.000 2.339 40 Q HA 0.490 4.830 4.340 -0.000 0.000 0.268 40 Q C -0.044 175.978 176.000 0.036 0.000 1.027 40 Q CA -0.357 55.472 55.803 0.042 0.000 0.759 40 Q CB 1.534 30.294 28.738 0.036 0.000 1.244 40 Q HN 0.973 nan 8.270 nan 0.000 0.464 41 S N 2.813 118.531 115.700 0.031 0.000 2.677 41 S HA 0.390 4.860 4.470 -0.000 0.000 0.290 41 S C 0.454 175.065 174.600 0.018 0.000 1.124 41 S CA -0.181 58.034 58.200 0.025 0.000 1.017 41 S CB 0.761 63.975 63.200 0.023 0.000 1.215 41 S HN 0.842 nan 8.310 nan 0.000 0.524 42 N N -0.013 118.696 118.700 0.015 0.000 2.693 42 N HA -0.198 4.542 4.740 -0.000 0.000 0.249 42 N C -0.088 175.428 175.510 0.011 0.000 1.119 42 N CA 1.008 54.066 53.050 0.013 0.000 0.717 42 N CB -2.009 36.483 38.487 0.009 0.000 1.071 42 N HN 0.929 nan 8.380 nan 0.000 0.555 43 S N -3.769 111.940 115.700 0.015 0.000 3.635 43 S HA -0.241 4.229 4.470 -0.000 0.000 0.328 43 S C 1.249 175.854 174.600 0.008 0.000 1.135 43 S CA 1.422 59.630 58.200 0.012 0.000 0.942 43 S CB -2.122 61.084 63.200 0.010 0.000 0.930 43 S HN 0.808 nan 8.310 nan 0.000 0.512 44 T N -2.259 112.300 114.554 0.010 0.000 3.043 44 T HA 0.218 4.568 4.350 -0.000 0.000 0.263 44 T C 1.313 176.017 174.700 0.007 0.000 1.094 44 T CA 0.764 62.868 62.100 0.007 0.000 1.127 44 T CB 0.018 68.891 68.868 0.009 0.000 0.905 44 T HN 0.278 nan 8.240 nan 0.000 0.490 45 L N -0.330 120.898 121.223 0.009 0.000 2.269 45 L HA 0.588 4.928 4.340 -0.000 0.000 0.200 45 L C 0.152 177.023 176.870 0.002 0.000 1.069 45 L CA 0.974 55.818 54.840 0.007 0.000 0.804 45 L CB 0.050 42.116 42.059 0.011 0.000 0.987 45 L HN 0.279 nan 8.230 nan 0.000 0.468 46 L N -0.500 120.725 121.223 0.003 0.000 2.445 46 L HA 0.364 4.704 4.340 -0.000 0.000 0.262 46 L C -0.469 176.404 176.870 0.005 0.000 0.974 46 L CA -0.671 54.169 54.840 0.000 0.000 0.822 46 L CB 2.186 44.243 42.059 -0.003 0.000 1.339 46 L HN -0.165 nan 8.230 nan 0.000 0.409 47 K N 0.980 121.382 120.400 0.003 0.000 2.090 47 K HA 0.313 4.633 4.320 -0.000 0.000 0.250 47 K C 0.773 177.381 176.600 0.013 0.000 1.004 47 K CA -0.666 55.625 56.287 0.006 0.000 0.919 47 K CB 1.541 34.041 32.500 0.001 0.000 1.045 47 K HN 0.511 nan 8.250 nan 0.000 0.471 48 R N 1.656 122.168 120.500 0.020 0.000 2.112 48 R HA -0.152 4.188 4.340 -0.000 0.000 0.242 48 R C -0.944 175.374 176.300 0.030 0.000 1.137 48 R CA 1.973 58.093 56.100 0.034 0.000 0.944 48 R CB -1.099 29.225 30.300 0.041 0.000 0.857 48 R HN 0.384 nan 8.270 nan 0.000 0.435 49 P HA -0.077 nan 4.420 nan 0.000 0.225 49 P C 0.004 177.304 177.300 0.001 0.000 1.148 49 P CA 1.304 64.410 63.100 0.011 0.000 0.779 49 P CB 0.075 31.779 31.700 0.006 0.000 0.780 50 E N -1.391 118.810 120.200 0.001 0.000 2.415 50 E HA 0.008 4.358 4.350 -0.000 0.000 0.197 50 E C 1.712 178.305 176.600 -0.011 0.000 1.007 50 E CA 0.028 56.424 56.400 -0.007 0.000 0.890 50 E CB -0.179 29.517 29.700 -0.007 0.000 0.891 50 E HN 0.003 nan 8.360 nan 0.000 0.496 51 V N 2.043 121.956 119.914 -0.001 0.000 2.261 51 V HA -0.292 3.828 4.120 -0.000 0.000 0.246 51 V C 2.405 178.485 176.094 -0.024 0.000 1.047 51 V CA 1.786 64.082 62.300 -0.005 0.000 1.015 51 V CB -0.415 31.418 31.823 0.017 0.000 0.642 51 V HN 0.204 nan 8.190 nan 0.000 0.446 52 K N 0.176 120.564 120.400 -0.021 0.000 2.020 52 K HA -0.288 4.032 4.320 -0.000 0.000 0.212 52 K C 2.387 178.952 176.600 -0.058 0.000 1.050 52 K CA 2.223 58.480 56.287 -0.049 0.000 0.929 52 K CB -0.180 32.285 32.500 -0.058 0.000 0.714 52 K HN 0.253 nan 8.250 nan 0.000 0.443 53 R N 0.225 120.697 120.500 -0.047 0.000 2.081 53 R HA -0.083 4.257 4.340 -0.000 0.000 0.235 53 R C 2.234 178.506 176.300 -0.046 0.000 1.131 53 R CA 2.040 58.113 56.100 -0.045 0.000 0.960 53 R CB -1.129 29.150 30.300 -0.035 0.000 0.856 53 R HN 0.371 nan 8.270 nan 0.000 0.436 54 G N -0.393 108.382 108.800 -0.042 0.000 2.476 54 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.218 54 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.218 54 G C 1.435 176.295 174.900 -0.066 0.000 1.164 54 G CA 1.172 46.244 45.100 -0.047 0.000 0.768 54 G HN 0.260 nan 8.290 nan 0.000 0.560 55 V N 0.495 120.363 119.914 -0.076 0.000 2.427 55 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 55 V C 2.736 178.767 176.094 -0.105 0.000 1.051 55 V CA 2.259 64.496 62.300 -0.105 0.000 1.048 55 V CB -0.371 31.382 31.823 -0.116 0.000 0.666 55 V HN 0.537 nan 8.190 nan 0.000 0.456 56 Q N -0.149 119.601 119.800 -0.084 0.000 2.020 56 Q HA -0.302 4.038 4.340 -0.000 0.000 0.202 56 Q C 2.375 178.337 176.000 -0.064 0.000 0.982 56 Q CA 2.298 58.058 55.803 -0.071 0.000 0.838 56 Q CB -0.174 28.529 28.738 -0.058 0.000 0.899 56 Q HN 0.703 nan 8.270 nan 0.000 0.423 57 Q N -1.232 118.532 119.800 -0.059 0.000 2.172 57 Q HA -0.054 4.286 4.340 -0.000 0.000 0.200 57 Q C 0.606 176.568 176.000 -0.063 0.000 0.964 57 Q CA 1.127 56.899 55.803 -0.052 0.000 0.855 57 Q CB 0.170 28.883 28.738 -0.043 0.000 0.918 57 Q HN 0.652 nan 8.270 nan 0.000 0.444 58 G N -0.875 107.874 108.800 -0.084 0.000 2.134 58 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.209 58 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.209 58 G C 0.545 175.388 174.900 -0.095 0.000 0.993 58 G CA 0.237 45.270 45.100 -0.111 0.000 0.669 58 G HN 0.247 nan 8.290 nan 0.000 0.519 59 V N -0.266 119.605 119.914 -0.072 0.000 2.407 59 V HA 0.037 4.157 4.120 -0.000 0.000 0.248 59 V C 1.775 177.833 176.094 -0.061 0.000 1.055 59 V CA 2.200 64.467 62.300 -0.054 0.000 1.049 59 V CB -0.129 31.670 31.823 -0.040 0.000 0.662 59 V HN 1.298 nan 8.190 nan 0.000 0.455 60 V N -2.904 116.960 119.914 -0.083 0.000 2.823 60 V HA 0.538 4.658 4.120 -0.000 0.000 0.312 60 V C 0.291 176.270 176.094 -0.192 0.000 1.072 60 V CA -0.747 61.495 62.300 -0.097 0.000 0.937 60 V CB 1.919 33.709 31.823 -0.054 0.000 1.013 60 V HN 0.097 nan 8.190 nan 0.000 0.430 61 Q N 2.079 121.697 119.800 -0.303 0.000 2.389 61 Q HA 0.500 4.840 4.340 -0.000 0.000 0.204 61 Q C 0.175 175.876 176.000 -0.499 0.000 0.944 61 Q CA 1.123 56.543 55.803 -0.639 0.000 0.908 61 Q CB 0.471 28.349 28.738 -1.435 0.000 1.002 61 Q HN 0.796 nan 8.270 nan 0.000 0.493 62 I N -1.402 119.055 120.570 -0.189 0.000 2.842 62 I HA 0.619 4.789 4.170 -0.000 0.000 0.297 62 I C -1.630 174.488 176.117 0.002 0.000 1.380 62 I CA -0.780 60.504 61.300 -0.026 0.000 1.018 62 I CB 2.101 40.249 38.000 0.246 0.000 1.311 62 I HN 0.026 nan 8.210 nan 0.000 0.439 63 G N 4.946 113.728 108.800 -0.029 0.000 2.732 63 G HA2 0.365 4.325 3.960 -0.000 0.000 0.296 63 G HA3 0.365 4.325 3.960 -0.000 0.000 0.296 63 G C -2.211 172.651 174.900 -0.063 0.000 1.448 63 G CA -0.409 44.674 45.100 -0.029 0.000 0.911 63 G HN 0.538 nan 8.290 nan 0.000 0.528 64 E N 0.614 120.794 120.200 -0.034 0.000 2.191 64 E HA 0.668 5.018 4.350 -0.000 0.000 0.278 64 E C -1.356 175.269 176.600 0.041 0.000 0.972 64 E CA -0.630 55.747 56.400 -0.038 0.000 0.804 64 E CB 2.163 31.823 29.700 -0.066 0.000 1.110 64 E HN 0.546 nan 8.360 nan 0.000 0.394 65 V N 4.738 124.731 119.914 0.132 0.000 3.178 65 V HA 0.279 4.399 4.120 -0.000 0.000 0.302 65 V C -1.175 175.048 176.094 0.215 0.000 1.262 65 V CA -0.938 61.467 62.300 0.175 0.000 1.030 65 V CB 2.173 34.105 31.823 0.181 0.000 1.074 65 V HN 0.715 nan 8.190 nan 0.000 0.438 66 L N 4.502 125.829 121.223 0.173 0.000 2.513 66 L HA 0.240 4.580 4.340 -0.000 0.000 0.272 66 L C 1.119 178.008 176.870 0.031 0.000 1.187 66 L CA 0.891 55.819 54.840 0.146 0.000 0.895 66 L CB 1.415 43.563 42.059 0.149 0.000 1.147 66 L HN 0.620 nan 8.230 nan 0.000 0.483 67 V N 2.910 122.720 119.914 -0.175 0.000 2.255 67 V HA -0.280 3.840 4.120 -0.000 0.000 0.247 67 V C 2.196 178.288 176.094 -0.003 0.000 1.051 67 V CA 2.116 64.177 62.300 -0.398 0.000 1.018 67 V CB -1.009 30.515 31.823 -0.498 0.000 0.641 67 V HN 1.073 nan 8.190 nan 0.000 0.445 68 S N 0.967 116.699 115.700 0.053 0.000 2.584 68 S HA -0.024 4.446 4.470 -0.000 0.000 0.240 68 S C 1.821 176.473 174.600 0.087 0.000 0.975 68 S CA 0.960 59.217 58.200 0.094 0.000 0.949 68 S CB -0.501 62.735 63.200 0.060 0.000 0.761 68 S HN 0.602 nan 8.310 nan 0.000 0.536 69 A N 0.911 123.780 122.820 0.081 0.000 2.121 69 A HA 0.256 4.576 4.320 -0.000 0.000 0.218 69 A C 1.798 179.395 177.584 0.021 0.000 1.154 69 A CA 0.763 52.838 52.037 0.064 0.000 0.679 69 A CB -0.421 18.623 19.000 0.074 0.000 0.795 69 A HN 0.519 nan 8.150 nan 0.000 0.458 70 L N -0.902 120.317 121.223 -0.006 0.000 2.592 70 L HA 0.198 4.538 4.340 -0.000 0.000 0.227 70 L C 2.329 179.181 176.870 -0.029 0.000 1.127 70 L CA 0.957 55.719 54.840 -0.130 0.000 0.884 70 L CB -0.322 41.434 42.059 -0.504 0.000 1.065 70 L HN 0.331 nan 8.230 nan 0.000 0.457 71 G N -0.694 108.155 108.800 0.083 0.000 2.471 71 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.219 71 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.219 71 G C 1.469 176.420 174.900 0.085 0.000 1.125 71 G CA 0.285 45.472 45.100 0.146 0.000 0.775 71 G HN 0.395 nan 8.290 nan 0.000 0.548 72 N N 0.236 118.955 118.700 0.033 0.000 2.409 72 N HA -0.056 4.684 4.740 -0.000 0.000 0.179 72 N C 1.695 177.205 175.510 0.000 0.000 1.032 72 N CA 0.656 53.710 53.050 0.006 0.000 0.898 72 N CB 0.187 38.669 38.487 -0.008 0.000 0.971 72 N HN 0.241 nan 8.380 nan 0.000 0.441 73 E N 0.039 120.239 120.200 -0.001 0.000 2.075 73 E HA -0.000 4.350 4.350 -0.000 0.000 0.190 73 E C -0.109 176.507 176.600 0.026 0.000 0.969 73 E CA 0.661 57.055 56.400 -0.010 0.000 0.815 73 E CB 0.018 29.691 29.700 -0.046 0.000 0.776 73 E HN 0.216 nan 8.360 nan 0.000 0.457 74 D N -0.274 120.177 120.400 0.086 0.000 2.575 74 D HA 0.191 4.831 4.640 -0.000 0.000 0.250 74 D C -2.215 174.248 176.300 0.273 0.000 1.279 74 D CA -2.428 51.689 54.000 0.195 0.000 0.925 74 D CB 1.922 42.922 40.800 0.333 0.000 1.261 74 D HN -0.315 nan 8.370 nan 0.000 0.567 75 P HA -0.103 nan 4.420 nan 0.000 0.218 75 P C 1.610 179.136 177.300 0.377 0.000 1.146 75 P CA 0.889 64.078 63.100 0.148 0.000 0.820 75 P CB 0.293 31.894 31.700 -0.164 0.000 0.778 76 L N -3.178 118.210 121.223 0.275 0.000 2.275 76 L HA -0.096 4.244 4.340 -0.000 0.000 0.215 76 L C 1.830 178.737 176.870 0.061 0.000 1.119 76 L CA 1.067 56.046 54.840 0.232 0.000 0.790 76 L CB -0.769 41.289 42.059 -0.001 0.000 0.919 76 L HN -0.046 nan 8.230 nan 0.000 0.443 77 F N 0.472 120.514 119.950 0.154 0.000 2.802 77 F HA -0.079 4.448 4.527 -0.000 0.000 0.300 77 F C 1.885 177.713 175.800 0.046 0.000 1.168 77 F CA 0.460 58.510 58.000 0.083 0.000 1.433 77 F CB -0.040 39.005 39.000 0.074 0.000 1.115 77 F HN 0.244 nan 8.300 nan 0.000 0.582 78 E N -0.766 119.565 120.200 0.219 0.000 2.734 78 E HA 0.101 4.451 4.350 -0.000 0.000 0.211 78 E C 1.517 178.065 176.600 -0.087 0.000 0.991 78 E CA 0.027 56.475 56.400 0.080 0.000 1.065 78 E CB -0.311 29.446 29.700 0.095 0.000 1.047 78 E HN 0.321 nan 8.360 nan 0.000 0.470 79 I N 3.048 123.525 120.570 -0.155 0.000 2.439 79 I HA -0.185 3.985 4.170 -0.000 0.000 0.251 79 I C 1.401 177.299 176.117 -0.364 0.000 1.139 79 I CA 1.386 62.384 61.300 -0.503 0.000 1.438 79 I CB 0.023 37.683 38.000 -0.566 0.000 1.085 79 I HN 0.193 nan 8.210 nan 0.000 0.427 80 D N -1.087 119.203 120.400 -0.183 0.000 2.392 80 D HA -0.072 4.568 4.640 -0.000 0.000 0.228 80 D C 1.518 177.727 176.300 -0.152 0.000 1.003 80 D CA 0.798 54.743 54.000 -0.092 0.000 0.917 80 D CB -0.501 40.324 40.800 0.042 0.000 0.890 80 D HN 0.277 nan 8.370 nan 0.000 0.532 81 S N -0.622 114.844 115.700 -0.389 0.000 2.559 81 S HA 0.165 4.635 4.470 -0.000 0.000 0.226 81 S C 0.407 174.470 174.600 -0.894 0.000 1.000 81 S CA -0.539 57.078 58.200 -0.973 0.000 0.948 81 S CB 0.809 63.517 63.200 -0.818 0.000 0.870 81 S HN 0.102 nan 8.310 nan 0.000 0.497 82 V N 4.887 124.521 119.914 -0.467 0.000 2.446 82 V HA 0.167 4.287 4.120 -0.000 0.000 0.276 82 V C -2.442 173.547 176.094 -0.176 0.000 1.030 82 V CA -1.704 60.419 62.300 -0.295 0.000 1.033 82 V CB 0.161 31.818 31.823 -0.276 0.000 0.993 82 V HN 0.125 nan 8.190 nan 0.000 0.477 83 P HA 0.195 nan 4.420 nan 0.000 0.267 83 P C 0.048 177.353 177.300 0.009 0.000 1.209 83 P CA 0.192 63.223 63.100 -0.116 0.000 0.763 83 P CB -0.032 31.658 31.700 -0.015 0.000 0.816 84 F N -0.208 119.797 119.950 0.091 0.000 2.748 84 F HA -0.219 4.308 4.527 0.000 0.000 0.370 84 F C 1.223 177.063 175.800 0.066 0.000 0.620 84 F CA 0.289 58.328 58.000 0.065 0.000 1.233 84 F CB -2.315 36.711 39.000 0.043 0.000 1.708 84 F HN 0.219 nan 8.300 nan 0.000 0.298 85 L N 0.589 121.896 121.223 0.141 0.000 2.056 85 L HA 0.353 4.693 4.340 -0.000 0.000 0.207 85 L C 1.523 178.514 176.870 0.202 0.000 1.078 85 L CA 2.418 57.339 54.840 0.134 0.000 0.749 85 L CB -0.176 41.883 42.059 0.000 0.000 0.901 85 L HN 0.222 nan 8.230 nan 0.000 0.433 86 A N -1.911 120.982 122.820 0.122 0.000 3.266 86 A HA 0.460 4.780 4.320 -0.000 0.000 0.310 86 A C 0.807 178.446 177.584 0.092 0.000 1.066 86 A CA -0.108 52.025 52.037 0.160 0.000 0.839 86 A CB 0.078 19.124 19.000 0.076 0.000 1.192 86 A HN 0.095 nan 8.150 nan 0.000 0.496 87 S N 0.288 116.045 115.700 0.094 0.000 2.650 87 S HA 0.124 4.594 4.470 -0.000 0.000 0.219 87 S C 1.012 175.605 174.600 -0.011 0.000 0.960 87 S CA 0.833 59.047 58.200 0.024 0.000 0.925 87 S CB -0.157 63.102 63.200 0.099 0.000 0.775 87 S HN 1.005 nan 8.310 nan 0.000 0.525 88 S N -0.688 115.029 115.700 0.028 0.000 2.599 88 S HA 0.565 5.035 4.470 -0.000 0.000 0.294 88 S C 0.453 175.090 174.600 0.062 0.000 1.094 88 S CA -0.643 57.575 58.200 0.029 0.000 0.931 88 S CB 0.513 63.783 63.200 0.117 0.000 1.093 88 S HN 0.052 nan 8.310 nan 0.000 0.488 89 F N 2.207 122.274 119.950 0.194 0.000 2.134 89 F HA -0.030 4.497 4.527 -0.000 0.000 0.299 89 F C 2.270 178.261 175.800 0.318 0.000 1.097 89 F CA 1.510 59.687 58.000 0.296 0.000 1.264 89 F CB -0.716 38.444 39.000 0.268 0.000 1.001 89 F HN 0.546 nan 8.300 nan 0.000 0.479 90 N N 0.368 119.292 118.700 0.373 0.000 2.084 90 N HA -0.165 4.575 4.740 -0.000 0.000 0.190 90 N C 1.758 177.411 175.510 0.238 0.000 1.030 90 N CA 1.591 54.790 53.050 0.248 0.000 0.849 90 N CB -0.520 38.073 38.487 0.177 0.000 1.012 90 N HN 0.374 nan 8.380 nan 0.000 0.423 91 E N -0.071 120.279 120.200 0.250 0.000 2.077 91 E HA -0.107 4.243 4.350 -0.000 0.000 0.193 91 E C 1.867 178.664 176.600 0.328 0.000 0.989 91 E CA 1.047 57.639 56.400 0.321 0.000 0.800 91 E CB -0.177 29.706 29.700 0.306 0.000 0.746 91 E HN 0.182 nan 8.360 nan 0.000 0.452 92 S N 0.536 116.416 115.700 0.299 0.000 2.382 92 S HA -0.247 4.223 4.470 -0.000 0.000 0.228 92 S C 2.008 176.889 174.600 0.468 0.000 1.027 92 S CA 1.524 59.933 58.200 0.349 0.000 0.991 92 S CB -0.110 63.314 63.200 0.374 0.000 0.823 92 S HN 0.284 nan 8.310 nan 0.000 0.469 93 E N 0.285 120.697 120.200 0.354 0.000 2.110 93 E HA -0.172 4.177 4.350 -0.000 0.000 0.193 93 E C 2.124 178.745 176.600 0.034 0.000 0.988 93 E CA 1.114 57.436 56.400 -0.130 0.000 0.804 93 E CB -0.108 29.382 29.700 -0.351 0.000 0.745 93 E HN 0.471 nan 8.360 nan 0.000 0.458 94 K N 0.036 120.520 120.400 0.139 0.000 2.062 94 K HA -0.138 4.182 4.320 -0.000 0.000 0.205 94 K C 2.210 178.910 176.600 0.167 0.000 1.051 94 K CA 0.812 57.203 56.287 0.173 0.000 0.941 94 K CB -0.110 32.550 32.500 0.268 0.000 0.719 94 K HN 0.094 nan 8.250 nan 0.000 0.440 95 L N 1.015 122.283 121.223 0.075 0.000 2.012 95 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 95 L C 1.993 178.867 176.870 0.007 0.000 1.073 95 L CA 1.801 56.510 54.840 -0.218 0.000 0.748 95 L CB -0.722 41.051 42.059 -0.476 0.000 0.891 95 L HN 0.461 nan 8.230 nan 0.000 0.431 96 W N 0.790 122.087 121.300 -0.005 0.000 2.358 96 W HA -0.255 4.405 4.660 -0.000 0.000 0.303 96 W C 2.314 178.837 176.519 0.006 0.000 1.208 96 W CA 1.847 59.227 57.345 0.057 0.000 1.274 96 W CB -0.140 29.466 29.460 0.244 0.000 1.138 96 W HN 0.263 nan 8.180 nan 0.000 0.515 97 K N 0.716 121.080 120.400 -0.061 0.000 2.211 97 K HA -0.185 4.135 4.320 -0.000 0.000 0.204 97 K C 1.866 178.351 176.600 -0.193 0.000 1.047 97 K CA 1.710 57.900 56.287 -0.162 0.000 0.935 97 K CB -0.193 32.276 32.500 -0.053 0.000 0.728 97 K HN 0.167 nan 8.250 nan 0.000 0.452 98 A N -0.407 122.328 122.820 -0.141 0.000 2.035 98 A HA 0.053 4.373 4.320 -0.000 0.000 0.208 98 A C 1.934 179.419 177.584 -0.165 0.000 1.206 98 A CA 0.655 52.625 52.037 -0.112 0.000 0.773 98 A CB -0.076 18.912 19.000 -0.020 0.000 0.878 98 A HN 0.291 nan 8.150 nan 0.000 0.469 99 T N -0.408 114.015 114.554 -0.218 0.000 2.857 99 T HA -0.086 4.264 4.350 -0.000 0.000 0.266 99 T C 2.029 176.504 174.700 -0.374 0.000 1.048 99 T CA 1.190 63.150 62.100 -0.234 0.000 1.139 99 T CB -0.228 68.544 68.868 -0.160 0.000 0.874 99 T HN 0.463 nan 8.240 nan 0.000 0.455 100 R N 1.086 121.196 120.500 -0.651 0.000 2.136 100 R HA -0.143 4.197 4.340 -0.000 0.000 0.242 100 R C -0.595 175.480 176.300 -0.375 0.000 1.131 100 R CA 2.148 57.765 56.100 -0.804 0.000 0.937 100 R CB -1.194 28.459 30.300 -1.078 0.000 0.863 100 R HN 0.331 nan 8.270 nan 0.000 0.435 101 P HA -0.151 nan 4.420 nan 0.000 0.217 101 P C 1.437 178.669 177.300 -0.112 0.000 1.150 101 P CA 1.345 64.357 63.100 -0.146 0.000 0.832 101 P CB -0.121 31.512 31.700 -0.112 0.000 0.787 102 L N -1.174 119.969 121.223 -0.133 0.000 2.083 102 L HA -0.123 4.217 4.340 -0.000 0.000 0.209 102 L C 2.799 179.588 176.870 -0.134 0.000 1.083 102 L CA 1.156 55.930 54.840 -0.110 0.000 0.752 102 L CB -0.756 41.238 42.059 -0.108 0.000 0.899 102 L HN -0.107 nan 8.230 nan 0.000 0.433 103 L N -1.042 120.055 121.223 -0.210 0.000 2.044 103 L HA -0.115 4.225 4.340 -0.000 0.000 0.205 103 L C 2.889 179.794 176.870 0.058 0.000 1.075 103 L CA 0.960 55.672 54.840 -0.213 0.000 0.747 103 L CB -0.852 41.057 42.059 -0.250 0.000 0.903 103 L HN 0.215 nan 8.230 nan 0.000 0.435 104 A N -0.428 122.400 122.820 0.013 0.000 1.917 104 A HA -0.263 4.057 4.320 -0.000 0.000 0.219 104 A C 2.291 179.897 177.584 0.037 0.000 1.182 104 A CA 1.648 53.703 52.037 0.030 0.000 0.633 104 A CB -0.452 18.539 19.000 -0.014 0.000 0.819 104 A HN 0.420 nan 8.150 nan 0.000 0.448 105 Q N -0.970 118.842 119.800 0.021 0.000 2.049 105 Q HA -0.110 4.230 4.340 -0.000 0.000 0.198 105 Q C 2.318 178.358 176.000 0.068 0.000 0.971 105 Q CA 0.973 56.795 55.803 0.031 0.000 0.833 105 Q CB -0.366 28.378 28.738 0.011 0.000 0.896 105 Q HN 0.509 nan 8.270 nan 0.000 0.434 106 R N 0.588 121.151 120.500 0.106 0.000 2.117 106 R HA -0.111 4.229 4.340 -0.000 0.000 0.243 106 R C 2.343 178.760 176.300 0.195 0.000 1.143 106 R CA 0.986 57.199 56.100 0.189 0.000 0.968 106 R CB -0.823 29.684 30.300 0.344 0.000 0.863 106 R HN 0.305 nan 8.270 nan 0.000 0.444 107 L N -0.118 121.230 121.223 0.208 0.000 2.068 107 L HA -0.119 4.221 4.340 -0.000 0.000 0.204 107 L C 2.158 179.055 176.870 0.045 0.000 1.076 107 L CA 1.238 56.153 54.840 0.125 0.000 0.753 107 L CB -0.516 41.612 42.059 0.114 0.000 0.910 107 L HN 0.088 nan 8.230 nan 0.000 0.439 108 D N 0.585 121.007 120.400 0.036 0.000 2.172 108 D HA -0.244 4.396 4.640 -0.000 0.000 0.196 108 D C 2.025 178.339 176.300 0.023 0.000 0.999 108 D CA 1.536 55.546 54.000 0.017 0.000 0.856 108 D CB 0.125 40.936 40.800 0.018 0.000 0.934 108 D HN 0.084 nan 8.370 nan 0.000 0.453 109 K N -0.698 119.722 120.400 0.034 0.000 2.366 109 K HA 0.045 4.365 4.320 -0.000 0.000 0.198 109 K C 1.787 178.400 176.600 0.021 0.000 1.044 109 K CA 0.520 56.824 56.287 0.029 0.000 0.973 109 K CB 0.178 32.699 32.500 0.035 0.000 0.767 109 K HN 0.286 nan 8.250 nan 0.000 0.475 110 Q N -0.651 119.160 119.800 0.018 0.000 2.319 110 Q HA 0.086 4.426 4.340 -0.000 0.000 0.202 110 Q C 0.280 176.273 176.000 -0.011 0.000 0.896 110 Q CA 0.348 56.151 55.803 0.001 0.000 0.942 110 Q CB 1.161 29.895 28.738 -0.005 0.000 1.083 110 Q HN 0.442 nan 8.270 nan 0.000 0.510 111 G N 1.800 110.597 108.800 -0.005 0.000 2.182 111 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.248 111 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.248 111 G C -0.161 174.720 174.900 -0.031 0.000 1.042 111 G CA -0.026 45.068 45.100 -0.009 0.000 0.775 111 G HN 0.279 nan 8.290 nan 0.000 0.501 112 I N -0.147 120.398 120.570 -0.041 0.000 2.509 112 I HA 0.483 4.653 4.170 -0.000 0.000 0.293 112 I C 0.213 176.270 176.117 -0.099 0.000 1.020 112 I CA -1.305 59.946 61.300 -0.081 0.000 1.088 112 I CB 2.363 40.304 38.000 -0.099 0.000 1.267 112 I HN -0.097 nan 8.210 nan 0.000 0.430 113 V N 6.344 126.164 119.914 -0.156 0.000 2.370 113 V HA 0.230 4.350 4.120 -0.000 0.000 0.279 113 V C -0.118 175.833 176.094 -0.238 0.000 1.029 113 V CA -0.707 61.458 62.300 -0.226 0.000 0.870 113 V CB 1.384 32.946 31.823 -0.436 0.000 0.984 113 V HN 0.406 nan 8.190 nan 0.000 0.451 114 L N 6.830 127.943 121.223 -0.183 0.000 2.433 114 L HA 0.264 4.604 4.340 -0.000 0.000 0.275 114 L C 0.690 177.497 176.870 -0.106 0.000 1.128 114 L CA 0.817 55.554 54.840 -0.171 0.000 0.875 114 L CB 1.066 43.107 42.059 -0.030 0.000 1.171 114 L HN 0.448 nan 8.230 nan 0.000 0.463 115 V N 5.801 125.646 119.914 -0.114 0.000 2.581 115 V HA 0.171 4.291 4.120 -0.000 0.000 0.240 115 V C -0.073 176.112 176.094 0.152 0.000 1.054 115 V CA 0.990 63.286 62.300 -0.007 0.000 1.076 115 V CB -0.487 31.330 31.823 -0.010 0.000 0.748 115 V HN 0.878 nan 8.190 nan 0.000 0.474 116 Y N -1.602 118.703 120.300 0.008 0.000 2.677 116 Y HA 0.773 5.323 4.550 -0.000 0.000 0.334 116 Y C -0.546 175.478 175.900 0.207 0.000 1.196 116 Y CA -0.760 57.408 58.100 0.115 0.000 1.059 116 Y CB 1.037 39.501 38.460 0.006 0.000 1.315 116 Y HN 0.026 nan 8.280 nan 0.000 0.455 117 G N 0.528 109.608 108.800 0.466 0.000 2.533 117 G HA2 0.654 4.614 3.960 -0.000 0.000 0.304 117 G HA3 0.654 4.614 3.960 -0.000 0.000 0.304 117 G C -1.685 173.261 174.900 0.077 0.000 1.263 117 G CA -1.177 43.980 45.100 0.094 0.000 0.964 117 G HN 0.732 nan 8.290 nan 0.000 0.479 118 S N 1.038 116.607 115.700 -0.218 0.000 2.535 118 S HA 0.651 5.121 4.470 -0.000 0.000 0.272 118 S C -3.000 171.270 174.600 -0.550 0.000 1.149 118 S CA -0.647 57.343 58.200 -0.350 0.000 0.888 118 S CB 3.080 66.212 63.200 -0.114 0.000 1.110 118 S HN 0.586 nan 8.310 nan 0.000 0.463 119 P HA 0.327 nan 4.420 nan 0.000 0.284 119 P C -0.988 176.190 177.300 -0.203 0.000 1.253 119 P CA -0.518 62.261 63.100 -0.535 0.000 0.800 119 P CB 0.473 31.680 31.700 -0.822 0.000 0.961 120 W N 3.338 124.564 121.300 -0.124 0.000 2.079 120 W HA 0.223 4.883 4.660 0.000 0.000 0.354 120 W C -1.659 174.915 176.519 0.091 0.000 1.302 120 W CA -1.236 56.093 57.345 -0.028 0.000 1.281 120 W CB -0.984 28.422 29.460 -0.089 0.000 1.165 120 W HN 0.354 nan 8.180 nan 0.000 0.603 121 P HA 0.078 nan 4.420 nan 0.000 0.272 121 P C -2.384 174.975 177.300 0.097 0.000 1.240 121 P CA -0.873 62.442 63.100 0.358 0.000 0.791 121 P CB -0.212 31.707 31.700 0.366 0.000 0.978 122 P HA 0.020 nan 4.420 nan 0.000 0.268 122 P C -0.518 176.710 177.300 -0.121 0.000 1.208 122 P CA 0.342 63.333 63.100 -0.182 0.000 0.777 122 P CB 0.163 31.748 31.700 -0.192 0.000 0.875 123 Q N 1.300 120.915 119.800 -0.309 0.000 2.279 123 Q HA 0.477 4.817 4.340 -0.000 0.000 0.256 123 Q C 0.563 176.471 176.000 -0.154 0.000 0.937 123 Q CA 0.082 55.703 55.803 -0.304 0.000 0.933 123 Q CB 1.330 29.588 28.738 -0.799 0.000 1.189 123 Q HN 0.554 nan 8.270 nan 0.000 0.417 124 G N 1.622 110.441 108.800 0.031 0.000 2.667 124 G HA2 0.761 4.721 3.960 -0.000 0.000 0.310 124 G HA3 0.761 4.721 3.960 -0.000 0.000 0.310 124 G C -0.728 174.151 174.900 -0.036 0.000 1.259 124 G CA -0.644 44.359 45.100 -0.162 0.000 1.019 124 G HN 0.517 nan 8.290 nan 0.000 0.496 125 I N -0.004 120.456 120.570 -0.183 0.000 2.406 125 I HA 0.317 4.487 4.170 -0.000 0.000 0.290 125 I C -1.314 174.874 176.117 0.120 0.000 0.999 125 I CA -0.601 60.783 61.300 0.139 0.000 1.124 125 I CB 1.936 40.080 38.000 0.240 0.000 1.289 125 I HN 0.350 nan 8.210 nan 0.000 0.441 126 Y N 3.970 124.401 120.300 0.218 0.000 2.335 126 Y HA 0.554 5.104 4.550 -0.000 0.000 0.338 126 Y C 0.494 176.527 175.900 0.222 0.000 0.977 126 Y CA -0.585 57.657 58.100 0.236 0.000 1.114 126 Y CB 2.133 40.713 38.460 0.200 0.000 1.182 126 Y HN 0.514 nan 8.280 nan 0.000 0.463 127 T N -1.322 113.474 114.554 0.403 0.000 2.896 127 T HA 0.410 4.760 4.350 -0.000 0.000 0.297 127 T C 0.218 175.139 174.700 0.368 0.000 1.108 127 T CA -1.125 61.195 62.100 0.367 0.000 1.004 127 T CB 2.111 71.209 68.868 0.382 0.000 1.159 127 T HN 0.594 nan 8.240 nan 0.000 0.499 128 K N 0.150 120.734 120.400 0.307 0.000 2.186 128 K HA 0.184 4.504 4.320 -0.000 0.000 0.202 128 K C 0.620 177.455 176.600 0.391 0.000 1.052 128 K CA 0.712 57.168 56.287 0.281 0.000 0.965 128 K CB 0.134 32.756 32.500 0.204 0.000 0.746 128 K HN 0.453 nan 8.250 nan 0.000 0.457 129 K N 0.500 121.083 120.400 0.305 0.000 2.350 129 K HA 0.338 4.658 4.320 -0.000 0.000 0.241 129 K C -2.805 173.692 176.600 -0.172 0.000 0.994 129 K CA -2.432 53.954 56.287 0.164 0.000 0.839 129 K CB 1.633 34.196 32.500 0.104 0.000 1.244 129 K HN -0.283 nan 8.250 nan 0.000 0.443 130 P HA 0.032 nan 4.420 nan 0.000 0.267 130 P C -1.064 176.141 177.300 -0.159 0.000 1.200 130 P CA -0.262 62.522 63.100 -0.527 0.000 0.772 130 P CB 0.536 31.992 31.700 -0.407 0.000 0.855 131 V N 1.855 121.700 119.914 -0.115 0.000 2.686 131 V HA 0.519 4.639 4.120 -0.000 0.000 0.306 131 V C 0.523 176.426 176.094 -0.319 0.000 1.065 131 V CA -0.046 62.130 62.300 -0.207 0.000 0.894 131 V CB 1.628 33.327 31.823 -0.208 0.000 1.004 131 V HN 0.666 nan 8.190 nan 0.000 0.424 132 A N 3.962 126.662 122.820 -0.201 0.000 2.074 132 A HA 0.933 5.253 4.320 -0.000 0.000 0.200 132 A C 0.649 178.143 177.584 -0.150 0.000 1.335 132 A CA 0.755 52.690 52.037 -0.170 0.000 0.922 132 A CB 0.479 19.418 19.000 -0.101 0.000 0.972 132 A HN 1.387 nan 8.150 nan 0.000 0.475 133 A N -1.290 121.455 122.820 -0.124 0.000 2.606 133 A HA 0.564 4.884 4.320 -0.000 0.000 0.293 133 A C 0.291 177.825 177.584 -0.084 0.000 1.082 133 A CA -0.456 51.522 52.037 -0.098 0.000 0.685 133 A CB 0.066 19.022 19.000 -0.074 0.000 1.284 133 A HN 0.122 nan 8.150 nan 0.000 0.408 134 L N 0.728 121.904 121.223 -0.079 0.000 2.089 134 L HA -0.258 4.082 4.340 -0.000 0.000 0.213 134 L C 2.939 179.776 176.870 -0.055 0.000 1.079 134 L CA 2.904 57.700 54.840 -0.074 0.000 0.758 134 L CB -1.847 40.165 42.059 -0.078 0.000 0.891 134 L HN 0.987 nan 8.230 nan 0.000 0.433 135 A N -0.755 122.036 122.820 -0.048 0.000 1.986 135 A HA -0.227 4.093 4.320 -0.000 0.000 0.220 135 A C 1.952 179.522 177.584 -0.024 0.000 1.171 135 A CA 1.864 53.880 52.037 -0.034 0.000 0.640 135 A CB -0.445 18.536 19.000 -0.032 0.000 0.811 135 A HN 0.445 nan 8.150 nan 0.000 0.451 136 D N -0.580 119.803 120.400 -0.029 0.000 2.269 136 D HA 0.002 4.642 4.640 -0.000 0.000 0.208 136 D C 1.124 177.432 176.300 0.013 0.000 0.963 136 D CA 0.724 54.715 54.000 -0.015 0.000 0.864 136 D CB -0.013 40.766 40.800 -0.035 0.000 0.936 136 D HN 0.435 nan 8.370 nan 0.000 0.505 137 L N 0.603 121.831 121.223 0.008 0.000 2.848 137 L HA 0.123 4.463 4.340 -0.000 0.000 0.240 137 L C 0.480 177.363 176.870 0.021 0.000 1.232 137 L CA -0.325 54.541 54.840 0.043 0.000 1.031 137 L CB 0.229 42.309 42.059 0.034 0.000 1.338 137 L HN -0.278 nan 8.230 nan 0.000 0.509 138 K N 0.597 121.003 120.400 0.009 0.000 2.312 138 K HA 0.390 4.710 4.320 -0.000 0.000 0.287 138 K C 1.127 177.738 176.600 0.017 0.000 1.062 138 K CA 0.790 57.078 56.287 0.001 0.000 0.934 138 K CB 0.685 33.181 32.500 -0.006 0.000 1.027 138 K HN 0.178 nan 8.250 nan 0.000 0.478 139 G N 2.636 111.445 108.800 0.015 0.000 2.184 139 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.264 139 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.264 139 G C 0.086 175.012 174.900 0.044 0.000 0.975 139 G CA 0.575 45.689 45.100 0.023 0.000 0.642 139 G HN 0.701 nan 8.290 nan 0.000 0.536 140 T N 1.975 116.570 114.554 0.069 0.000 2.916 140 T HA 0.454 4.804 4.350 -0.000 0.000 0.303 140 T C 0.748 175.520 174.700 0.120 0.000 1.025 140 T CA -0.255 61.908 62.100 0.106 0.000 1.142 140 T CB 0.844 69.810 68.868 0.164 0.000 0.947 140 T HN 0.458 nan 8.240 nan 0.000 0.544 141 R N 2.226 122.777 120.500 0.085 0.000 2.345 141 R HA 0.270 4.610 4.340 -0.000 0.000 0.331 141 R C -0.857 175.489 176.300 0.077 0.000 1.067 141 R CA -0.130 56.004 56.100 0.057 0.000 0.962 141 R CB -0.175 30.120 30.300 -0.008 0.000 0.987 141 R HN 0.569 nan 8.270 nan 0.000 0.451 142 F N 2.576 122.504 119.950 -0.037 0.000 2.467 142 F HA 0.286 4.813 4.527 -0.000 0.000 0.336 142 F C 0.534 176.302 175.800 -0.054 0.000 1.123 142 F CA -1.212 56.773 58.000 -0.025 0.000 0.964 142 F CB 1.364 40.364 39.000 0.001 0.000 1.136 142 F HN 0.342 nan 8.300 nan 0.000 0.447 143 R N 4.481 124.860 120.500 -0.202 0.000 2.442 143 R HA 0.590 4.930 4.340 -0.000 0.000 0.291 143 R C -1.087 175.260 176.300 0.078 0.000 1.069 143 R CA -0.058 55.977 56.100 -0.108 0.000 1.022 143 R CB 0.452 30.615 30.300 -0.228 0.000 0.976 143 R HN 0.749 nan 8.270 nan 0.000 0.443 144 A N 4.057 126.906 122.820 0.049 0.000 2.337 144 A HA 0.410 4.729 4.320 -0.000 0.000 0.331 144 A C -0.916 176.673 177.584 0.008 0.000 1.137 144 A CA -0.797 51.233 52.037 -0.011 0.000 0.807 144 A CB 0.800 19.791 19.000 -0.014 0.000 1.250 144 A HN 0.928 nan 8.150 nan 0.000 0.468 145 Y N -0.327 119.977 120.300 0.008 0.000 2.610 145 Y HA 0.500 5.050 4.550 -0.000 0.000 0.254 145 Y C 0.165 176.056 175.900 -0.015 0.000 1.110 145 Y CA -0.247 57.836 58.100 -0.028 0.000 1.238 145 Y CB -0.379 38.040 38.460 -0.069 0.000 1.322 145 Y HN 0.782 nan 8.280 nan 0.000 0.547 146 S N -0.814 114.839 115.700 -0.078 0.000 2.615 146 S HA 0.751 5.221 4.470 -0.000 0.000 0.269 146 S C 0.820 175.382 174.600 -0.064 0.000 1.161 146 S CA -0.548 57.639 58.200 -0.022 0.000 0.817 146 S CB 1.179 64.376 63.200 -0.005 0.000 1.131 146 S HN 0.433 nan 8.310 nan 0.000 0.467 147 A N 1.709 124.513 122.820 -0.027 0.000 1.859 147 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 147 A C 2.423 179.988 177.584 -0.032 0.000 1.198 147 A CA 2.683 54.706 52.037 -0.023 0.000 0.629 147 A CB -1.695 17.300 19.000 -0.009 0.000 0.830 147 A HN 1.287 nan 8.150 nan 0.000 0.446 148 S N -0.735 114.932 115.700 -0.056 0.000 2.365 148 S HA -0.202 4.268 4.470 -0.000 0.000 0.225 148 S C 2.154 176.683 174.600 -0.119 0.000 1.039 148 S CA 2.724 60.876 58.200 -0.081 0.000 1.033 148 S CB -0.813 62.283 63.200 -0.173 0.000 0.887 148 S HN 0.865 nan 8.310 nan 0.000 0.447 149 T N -1.513 112.912 114.554 -0.213 0.000 2.995 149 T HA 0.088 4.438 4.350 -0.000 0.000 0.269 149 T C 2.000 176.636 174.700 -0.107 0.000 1.091 149 T CA 1.354 63.324 62.100 -0.217 0.000 1.128 149 T CB -0.544 68.035 68.868 -0.481 0.000 0.891 149 T HN 0.269 nan 8.240 nan 0.000 0.492 150 S N 0.064 115.721 115.700 -0.071 0.000 2.355 150 S HA -0.036 4.434 4.470 -0.000 0.000 0.222 150 S C 1.131 175.746 174.600 0.025 0.000 1.031 150 S CA 0.351 58.543 58.200 -0.014 0.000 0.993 150 S CB -0.609 62.590 63.200 -0.003 0.000 0.859 150 S HN 0.756 nan 8.310 nan 0.000 0.453 154 A N 0.738 123.474 122.820 -0.140 0.000 1.873 154 A HA 0.353 4.673 4.320 -0.000 0.000 0.215 154 A C 1.278 178.777 177.584 -0.142 0.000 1.186 154 A CA 1.060 53.034 52.037 -0.104 0.000 0.616 154 A CB -0.706 18.270 19.000 -0.040 0.000 0.823 154 A HN 0.548 nan 8.150 nan 0.000 0.442 158 A N -0.126 122.634 122.820 -0.101 0.000 2.313 158 A HA 0.831 5.151 4.320 -0.000 0.000 0.323 158 A C -0.140 177.431 177.584 -0.022 0.000 1.133 158 A CA -0.605 51.397 52.037 -0.058 0.000 0.847 158 A CB 1.475 20.410 19.000 -0.108 0.000 1.308 158 A HN 0.729 nan 8.150 nan 0.000 0.475 159 V N 2.643 122.573 119.914 0.027 0.000 2.356 159 V HA 0.275 4.395 4.120 -0.000 0.000 0.258 159 V C -2.190 173.936 176.094 0.054 0.000 1.065 159 V CA -1.331 60.986 62.300 0.029 0.000 0.935 159 V CB 0.220 32.060 31.823 0.028 0.000 1.061 159 V HN 0.718 nan 8.190 nan 0.000 0.484 160 P HA 0.222 nan 4.420 nan 0.000 0.271 160 P C -0.302 177.018 177.300 0.033 0.000 1.226 160 P CA 0.136 63.267 63.100 0.052 0.000 0.765 160 P CB 0.680 32.392 31.700 0.020 0.000 0.835 161 T N 1.982 116.555 114.554 0.032 0.000 2.906 161 T HA 0.245 4.595 4.350 -0.000 0.000 0.302 161 T C -0.091 174.594 174.700 -0.026 0.000 1.002 161 T CA -0.401 61.692 62.100 -0.012 0.000 0.988 161 T CB 0.386 69.230 68.868 -0.040 0.000 0.972 161 T HN 0.185 nan 8.240 nan 0.000 0.447 162 T N 3.267 117.808 114.554 -0.021 0.000 2.834 162 T HA 0.420 4.769 4.350 -0.000 0.000 0.298 162 T C 0.063 174.741 174.700 -0.037 0.000 0.966 162 T CA -0.316 61.775 62.100 -0.016 0.000 1.141 162 T CB 0.269 69.132 68.868 -0.007 0.000 0.905 162 T HN 0.416 nan 8.240 nan 0.000 0.535 163 V N 4.434 124.327 119.914 -0.035 0.000 2.567 163 V HA 0.260 4.380 4.120 -0.000 0.000 0.298 163 V C -0.254 175.819 176.094 -0.035 0.000 1.047 163 V CA -1.174 61.088 62.300 -0.064 0.000 0.880 163 V CB 1.887 33.630 31.823 -0.133 0.000 1.009 163 V HN 0.708 nan 8.190 nan 0.000 0.429 164 Q N 1.594 121.374 119.800 -0.032 0.000 2.417 164 Q HA 0.244 4.584 4.340 -0.000 0.000 0.241 164 Q C 1.515 177.479 176.000 -0.060 0.000 1.008 164 Q CA 0.238 56.024 55.803 -0.028 0.000 0.901 164 Q CB 0.970 29.697 28.738 -0.018 0.000 1.259 164 Q HN 0.902 nan 8.270 nan 0.000 0.489 165 T N 0.678 115.184 114.554 -0.079 0.000 2.699 165 T HA -0.126 4.224 4.350 -0.000 0.000 0.268 165 T C -1.056 173.600 174.700 -0.072 0.000 1.036 165 T CA 1.471 63.508 62.100 -0.104 0.000 1.147 165 T CB -1.185 67.608 68.868 -0.125 0.000 0.862 165 T HN 0.491 nan 8.240 nan 0.000 0.446 166 P HA 0.037 nan 4.420 nan 0.000 0.225 166 P C 0.931 178.203 177.300 -0.047 0.000 1.148 166 P CA 0.926 64.003 63.100 -0.037 0.000 0.779 166 P CB -0.073 31.613 31.700 -0.023 0.000 0.780 167 E N -1.664 118.500 120.200 -0.060 0.000 2.463 167 E HA 0.031 4.381 4.350 -0.000 0.000 0.193 167 E C 1.576 178.113 176.600 -0.105 0.000 1.041 167 E CA -0.064 56.292 56.400 -0.073 0.000 0.879 167 E CB -0.575 29.084 29.700 -0.069 0.000 0.997 167 E HN -0.049 nan 8.360 nan 0.000 0.478 168 V N 1.418 121.270 119.914 -0.103 0.000 2.261 168 V HA -0.192 3.928 4.120 -0.000 0.000 0.246 168 V C -0.871 175.163 176.094 -0.101 0.000 1.047 168 V CA 2.025 64.254 62.300 -0.118 0.000 1.015 168 V CB -1.053 30.725 31.823 -0.074 0.000 0.642 168 V HN 0.262 nan 8.190 nan 0.000 0.446 169 P HA -0.201 nan 4.420 nan 0.000 0.215 169 P C 1.694 178.828 177.300 -0.276 0.000 1.153 169 P CA 1.485 64.473 63.100 -0.186 0.000 0.853 169 P CB -0.009 31.713 31.700 0.036 0.000 0.788 170 Q N 0.189 119.903 119.800 -0.143 0.000 2.050 170 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 170 Q C 2.070 177.975 176.000 -0.158 0.000 0.980 170 Q CA 2.197 57.929 55.803 -0.118 0.000 0.840 170 Q CB -1.387 27.307 28.738 -0.074 0.000 0.898 170 Q HN 0.107 nan 8.270 nan 0.000 0.424 171 A N -0.719 121.984 122.820 -0.195 0.000 1.933 171 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 171 A C 1.978 179.373 177.584 -0.316 0.000 1.175 171 A CA 1.387 53.275 52.037 -0.248 0.000 0.628 171 A CB -0.942 17.882 19.000 -0.294 0.000 0.814 171 A HN 0.511 nan 8.150 nan 0.000 0.444 172 F N -0.433 119.291 119.950 -0.378 0.000 2.186 172 F HA -0.118 4.409 4.527 -0.000 0.000 0.299 172 F C 2.953 178.532 175.800 -0.369 0.000 1.090 172 F CA 1.392 59.125 58.000 -0.445 0.000 1.307 172 F CB -0.077 38.428 39.000 -0.826 0.000 1.019 172 F HN 0.262 nan 8.300 nan 0.000 0.489 173 S N -0.691 114.877 115.700 -0.219 0.000 2.399 173 S HA -0.167 4.303 4.470 -0.000 0.000 0.231 173 S C 1.944 176.537 174.600 -0.013 0.000 1.022 173 S CA 1.808 59.967 58.200 -0.069 0.000 0.983 173 S CB -0.511 62.663 63.200 -0.044 0.000 0.803 173 S HN 0.481 nan 8.310 nan 0.000 0.480 174 T N -2.964 111.561 114.554 -0.047 0.000 3.069 174 T HA 0.467 4.816 4.350 -0.000 0.000 0.252 174 T C 1.322 176.005 174.700 -0.029 0.000 1.053 174 T CA 0.744 62.825 62.100 -0.031 0.000 0.964 174 T CB 0.307 69.149 68.868 -0.043 0.000 1.005 174 T HN 0.715 nan 8.240 nan 0.000 0.532 175 G N 0.726 109.507 108.800 -0.031 0.000 2.143 175 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.249 175 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.249 175 G C 0.808 175.672 174.900 -0.061 0.000 0.981 175 G CA 0.191 45.278 45.100 -0.021 0.000 0.665 175 G HN 0.503 nan 8.290 nan 0.000 0.528 176 V N 0.691 120.540 119.914 -0.109 0.000 2.358 176 V HA 0.110 4.230 4.120 -0.000 0.000 0.246 176 V C 1.651 177.642 176.094 -0.173 0.000 1.047 176 V CA 2.174 64.397 62.300 -0.127 0.000 1.035 176 V CB -0.391 31.347 31.823 -0.142 0.000 0.658 176 V HN 0.794 nan 8.190 nan 0.000 0.452 177 I N -3.840 116.551 120.570 -0.299 0.000 2.785 177 I HA 0.577 4.747 4.170 -0.000 0.000 0.302 177 I C -0.210 175.714 176.117 -0.322 0.000 1.069 177 I CA -0.616 60.452 61.300 -0.386 0.000 1.045 177 I CB 2.238 39.844 38.000 -0.657 0.000 1.236 177 I HN -0.205 nan 8.210 nan 0.000 0.429 178 D N 2.984 123.313 120.400 -0.118 0.000 2.500 178 D HA 0.496 5.136 4.640 -0.000 0.000 0.218 178 D C 0.218 176.684 176.300 0.277 0.000 1.140 178 D CA 0.373 54.458 54.000 0.141 0.000 0.830 178 D CB 1.725 42.599 40.800 0.123 0.000 1.055 178 D HN 0.756 nan 8.370 nan 0.000 0.512 182 T N 1.207 115.939 114.554 0.297 0.000 2.663 182 T HA 0.502 4.852 4.350 -0.000 0.000 0.305 182 T C -0.970 173.861 174.700 0.218 0.000 1.660 182 T CA 0.176 62.348 62.100 0.121 0.000 0.976 182 T CB 1.196 70.016 68.868 -0.080 0.000 1.705 182 T HN 1.069 nan 8.240 nan 0.000 0.494 183 S N 1.513 117.246 115.700 0.056 0.000 2.614 183 S HA 0.447 4.917 4.470 -0.000 0.000 0.265 183 S C -1.634 173.115 174.600 0.248 0.000 1.303 183 S CA -0.696 57.607 58.200 0.171 0.000 1.000 183 S CB 0.793 64.106 63.200 0.189 0.000 0.935 183 S HN 0.646 nan 8.310 nan 0.000 0.551 184 P HA -0.045 nan 4.420 nan 0.000 0.222 184 P C 1.412 178.805 177.300 0.154 0.000 1.147 184 P CA 1.509 64.646 63.100 0.061 0.000 0.790 184 P CB -0.386 31.281 31.700 -0.055 0.000 0.780 185 A N 0.077 123.036 122.820 0.231 0.000 1.883 185 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 185 A C 2.349 180.045 177.584 0.185 0.000 1.186 185 A CA 2.485 54.678 52.037 0.260 0.000 0.624 185 A CB -1.888 17.337 19.000 0.374 0.000 0.822 185 A HN 0.185 nan 8.150 nan 0.000 0.444 186 T N -0.521 114.114 114.554 0.134 0.000 2.904 186 T HA 0.051 4.401 4.350 -0.000 0.000 0.267 186 T C 1.936 176.576 174.700 -0.100 0.000 1.059 186 T CA 1.121 63.212 62.100 -0.016 0.000 1.137 186 T CB -0.473 68.279 68.868 -0.193 0.000 0.879 186 T HN 0.593 nan 8.240 nan 0.000 0.467 187 G N 1.214 109.981 108.800 -0.056 0.000 2.446 187 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.217 187 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.217 187 G C 1.663 176.461 174.900 -0.170 0.000 1.168 187 G CA 0.995 46.026 45.100 -0.115 0.000 0.771 187 G HN 0.432 nan 8.290 nan 0.000 0.551 188 V N 1.243 121.166 119.914 0.015 0.000 2.307 188 V HA -0.132 3.988 4.120 -0.000 0.000 0.245 188 V C 2.567 178.619 176.094 -0.070 0.000 1.045 188 V CA 2.064 64.409 62.300 0.075 0.000 1.024 188 V CB -0.452 31.504 31.823 0.221 0.000 0.651 188 V HN 0.262 nan 8.190 nan 0.000 0.449 189 D N 0.734 121.113 120.400 -0.034 0.000 2.158 189 D HA -0.134 4.506 4.640 -0.000 0.000 0.197 189 D C 2.248 178.480 176.300 -0.113 0.000 0.995 189 D CA 1.997 55.973 54.000 -0.040 0.000 0.846 189 D CB -0.150 40.648 40.800 -0.003 0.000 0.941 189 D HN 0.630 nan 8.370 nan 0.000 0.456 190 S N -0.901 114.682 115.700 -0.196 0.000 2.556 190 S HA 0.052 4.522 4.470 -0.000 0.000 0.216 190 S C 0.582 174.964 174.600 -0.363 0.000 0.970 190 S CA -0.227 57.850 58.200 -0.205 0.000 0.912 190 S CB 0.214 63.313 63.200 -0.169 0.000 0.790 190 S HN 0.163 nan 8.310 nan 0.000 0.504 191 Q N 0.122 119.509 119.800 -0.689 0.000 2.452 191 Q HA -0.245 4.095 4.340 -0.000 0.000 0.318 191 Q C 1.215 176.374 176.000 -1.401 0.000 1.386 191 Q CA 0.306 55.254 55.803 -1.425 0.000 0.872 191 Q CB -1.913 26.375 28.738 -0.750 0.000 1.151 191 Q HN 0.786 nan 8.270 nan 0.000 0.417 192 A N -0.020 122.189 122.820 -1.018 0.000 1.986 192 A HA -0.183 4.137 4.320 -0.000 0.000 0.220 192 A C 1.334 178.658 177.584 -0.433 0.000 1.171 192 A CA 1.642 53.357 52.037 -0.536 0.000 0.640 192 A CB -0.892 17.857 19.000 -0.420 0.000 0.811 192 A HN 0.839 nan 8.150 nan 0.000 0.451 193 W N 0.258 121.473 121.300 -0.143 0.000 2.436 193 W HA -0.096 4.564 4.660 -0.000 0.000 0.261 193 W C 0.533 176.880 176.519 -0.286 0.000 1.222 193 W CA 0.685 57.928 57.345 -0.169 0.000 1.191 193 W CB -0.725 28.657 29.460 -0.131 0.000 1.132 193 W HN 0.224 nan 8.180 nan 0.000 0.596 194 D N -0.372 119.703 120.400 -0.543 0.000 2.269 194 D HA -0.135 4.505 4.640 -0.000 0.000 0.208 194 D C 1.177 176.954 176.300 -0.871 0.000 0.963 194 D CA 1.394 54.933 54.000 -0.769 0.000 0.864 194 D CB -0.274 39.730 40.800 -1.326 0.000 0.936 194 D HN 0.383 nan 8.370 nan 0.000 0.505 195 Y N -0.909 119.223 120.300 -0.280 0.000 2.585 195 Y HA 0.163 4.713 4.550 -0.000 0.000 0.272 195 Y C 0.787 176.492 175.900 -0.324 0.000 1.119 195 Y CA -0.466 57.420 58.100 -0.357 0.000 1.255 195 Y CB 0.421 38.465 38.460 -0.694 0.000 1.284 195 Y HN -0.259 nan 8.280 nan 0.000 0.499 196 V N -1.665 118.139 119.914 -0.183 0.000 2.815 196 V HA 0.602 4.722 4.120 -0.000 0.000 0.314 196 V C 0.140 176.240 176.094 0.010 0.000 1.064 196 V CA -1.005 61.272 62.300 -0.038 0.000 0.952 196 V CB 2.472 34.309 31.823 0.023 0.000 1.020 196 V HN -0.086 nan 8.190 nan 0.000 0.439 197 K N 0.612 121.011 120.400 -0.001 0.000 2.399 197 K HA 0.295 4.615 4.320 -0.000 0.000 0.196 197 K C -0.466 175.903 176.600 -0.384 0.000 1.117 197 K CA 0.756 56.906 56.287 -0.227 0.000 0.965 197 K CB 0.320 32.575 32.500 -0.408 0.000 0.983 197 K HN 0.771 nan 8.250 nan 0.000 0.531 198 Y N 0.154 120.466 120.300 0.019 0.000 2.335 198 Y HA 0.309 4.859 4.550 0.000 0.000 0.338 198 Y C -0.635 175.159 175.900 -0.176 0.000 0.977 198 Y CA -1.349 56.666 58.100 -0.141 0.000 1.114 198 Y CB 1.216 39.561 38.460 -0.192 0.000 1.182 198 Y HN -0.087 nan 8.280 nan 0.000 0.463 199 Y N 3.863 123.965 120.300 -0.329 0.000 2.328 199 Y HA 0.478 5.028 4.550 -0.000 0.000 0.333 199 Y C -1.744 173.876 175.900 -0.465 0.000 0.958 199 Y CA -1.661 56.177 58.100 -0.437 0.000 1.167 199 Y CB 0.462 38.653 38.460 -0.448 0.000 1.151 199 Y HN 0.531 nan 8.280 nan 0.000 0.470 200 Y N 4.461 124.415 120.300 -0.576 0.000 2.367 200 Y HA 0.181 4.731 4.550 -0.000 0.000 0.342 200 Y C 0.420 175.862 175.900 -0.764 0.000 0.979 200 Y CA -0.847 56.975 58.100 -0.463 0.000 1.161 200 Y CB 0.724 39.061 38.460 -0.205 0.000 1.155 200 Y HN 0.579 nan 8.280 nan 0.000 0.503 201 D N 3.242 123.415 120.400 -0.379 0.000 2.767 201 D HA 0.161 4.801 4.640 -0.000 0.000 0.231 201 D C 1.171 177.417 176.300 -0.089 0.000 1.105 201 D CA 0.201 54.041 54.000 -0.268 0.000 1.024 201 D CB 0.066 40.867 40.800 0.001 0.000 1.123 201 D HN 0.691 nan 8.370 nan 0.000 0.470 202 A N 1.933 124.682 122.820 -0.117 0.000 1.972 202 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 202 A C 1.254 178.853 177.584 0.026 0.000 1.169 202 A CA 0.865 52.910 52.037 0.013 0.000 0.635 202 A CB -0.410 18.591 19.000 0.002 0.000 0.810 202 A HN 0.628 nan 8.150 nan 0.000 0.446 203 Q N -2.211 117.550 119.800 -0.065 0.000 2.411 203 Q HA -0.312 4.028 4.340 -0.000 0.000 0.305 203 Q C 1.120 176.967 176.000 -0.256 0.000 1.273 203 Q CA 0.145 55.882 55.803 -0.109 0.000 0.895 203 Q CB -2.054 26.673 28.738 -0.018 0.000 1.198 203 Q HN 0.825 nan 8.270 nan 0.000 0.470 204 A N 0.271 122.840 122.820 -0.419 0.000 1.902 204 A HA 0.128 4.448 4.320 -0.000 0.000 0.217 204 A C 0.698 178.007 177.584 -0.458 0.000 1.181 204 A CA 1.894 53.481 52.037 -0.749 0.000 0.623 204 A CB -0.125 18.616 19.000 -0.433 0.000 0.818 204 A HN 0.653 nan 8.150 nan 0.000 0.443 205 F N -5.000 114.763 119.950 -0.312 0.000 2.817 205 F HA 0.677 5.204 4.527 -0.000 0.000 0.317 205 F C -1.103 174.614 175.800 -0.139 0.000 1.168 205 F CA -1.566 56.306 58.000 -0.212 0.000 0.911 205 F CB 0.925 39.816 39.000 -0.181 0.000 1.337 205 F HN -0.188 nan 8.300 nan 0.000 0.464 206 I N 2.970 123.606 120.570 0.110 0.000 2.595 206 I HA 0.306 4.476 4.170 -0.000 0.000 0.275 206 I C -2.621 173.592 176.117 0.161 0.000 1.092 206 I CA -1.888 59.416 61.300 0.006 0.000 1.145 206 I CB 1.378 39.289 38.000 -0.149 0.000 1.276 206 I HN 0.241 nan 8.210 nan 0.000 0.497 207 P HA 0.137 nan 4.420 nan 0.000 0.275 207 P C -0.920 176.511 177.300 0.220 0.000 1.227 207 P CA -0.306 62.972 63.100 0.296 0.000 0.781 207 P CB 0.886 32.817 31.700 0.384 0.000 0.906 208 Q N 0.690 120.547 119.800 0.096 0.000 2.227 208 Q HA 0.408 4.748 4.340 -0.000 0.000 0.245 208 Q C 0.146 176.127 176.000 -0.031 0.000 0.926 208 Q CA -0.280 55.476 55.803 -0.079 0.000 0.895 208 Q CB 1.501 30.090 28.738 -0.249 0.000 1.230 208 Q HN 0.445 nan 8.270 nan 0.000 0.450 209 S N 2.467 118.082 115.700 -0.142 0.000 2.503 209 S HA 0.825 5.295 4.470 -0.000 0.000 0.301 209 S C -0.860 173.702 174.600 -0.063 0.000 1.087 209 S CA -0.709 57.439 58.200 -0.086 0.000 1.042 209 S CB 0.488 63.554 63.200 -0.223 0.000 1.043 209 S HN 0.509 nan 8.310 nan 0.000 0.489 210 F N 1.283 121.166 119.950 -0.112 0.000 2.629 210 F HA 0.849 5.376 4.527 0.000 0.000 0.316 210 F C -1.643 173.996 175.800 -0.268 0.000 1.081 210 F CA -1.428 56.462 58.000 -0.183 0.000 0.954 210 F CB 1.382 40.403 39.000 0.035 0.000 1.337 210 F HN 0.274 nan 8.300 nan 0.000 0.474 211 V N 3.751 123.441 119.914 -0.373 0.000 2.357 211 V HA 0.402 4.522 4.120 -0.000 0.000 0.284 211 V C -0.085 175.730 176.094 -0.464 0.000 1.018 211 V CA -0.609 61.382 62.300 -0.516 0.000 0.841 211 V CB 1.312 32.558 31.823 -0.962 0.000 0.991 211 V HN 0.644 nan 8.190 nan 0.000 0.437 212 I N 2.547 122.872 120.570 -0.408 0.000 2.509 212 I HA 1.009 5.179 4.170 -0.000 0.000 0.293 212 I C -0.075 175.914 176.117 -0.214 0.000 1.020 212 I CA -0.761 60.299 61.300 -0.400 0.000 1.088 212 I CB 2.096 39.765 38.000 -0.552 0.000 1.267 212 I HN 0.521 nan 8.210 nan 0.000 0.430 213 A N 4.294 127.012 122.820 -0.171 0.000 2.337 213 A HA 0.455 4.775 4.320 -0.000 0.000 0.331 213 A C -0.473 177.024 177.584 -0.145 0.000 1.137 213 A CA -0.822 51.148 52.037 -0.112 0.000 0.807 213 A CB 1.156 20.183 19.000 0.046 0.000 1.250 213 A HN 0.868 nan 8.150 nan 0.000 0.468 214 N N 1.274 119.859 118.700 -0.191 0.000 2.452 214 N HA -0.034 4.706 4.740 -0.000 0.000 0.266 214 N C 0.814 176.302 175.510 -0.036 0.000 1.209 214 N CA 0.200 53.161 53.050 -0.148 0.000 0.929 214 N CB 0.953 39.308 38.487 -0.219 0.000 1.063 214 N HN 0.793 nan 8.380 nan 0.000 0.472 215 K N 4.468 124.871 120.400 0.005 0.000 2.026 215 K HA -0.181 4.139 4.320 -0.000 0.000 0.208 215 K C 1.948 178.649 176.600 0.169 0.000 1.048 215 K CA 0.943 57.291 56.287 0.102 0.000 0.929 215 K CB -0.027 32.506 32.500 0.055 0.000 0.713 215 K HN 0.565 nan 8.250 nan 0.000 0.439 216 R N 0.265 120.814 120.500 0.083 0.000 2.094 216 R HA -0.187 4.153 4.340 -0.000 0.000 0.239 216 R C 2.206 178.569 176.300 0.105 0.000 1.137 216 R CA 1.722 57.867 56.100 0.076 0.000 0.943 216 R CB -0.485 29.831 30.300 0.027 0.000 0.850 216 R HN 0.323 nan 8.270 nan 0.000 0.433 217 A N 0.481 123.337 122.820 0.061 0.000 1.883 217 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 217 A C 2.046 179.874 177.584 0.407 0.000 1.186 217 A CA 1.552 53.651 52.037 0.105 0.000 0.624 217 A CB -0.918 17.897 19.000 -0.309 0.000 0.822 217 A HN 0.552 nan 8.150 nan 0.000 0.444 218 F N 0.707 120.815 119.950 0.264 0.000 2.095 218 F HA -0.233 4.294 4.527 -0.000 0.000 0.298 218 F C 2.480 178.417 175.800 0.228 0.000 1.104 218 F CA 2.374 60.598 58.000 0.375 0.000 1.232 218 F CB -0.393 38.763 39.000 0.259 0.000 0.987 218 F HN 0.329 nan 8.300 nan 0.000 0.475 219 Q N -0.467 119.451 119.800 0.197 0.000 2.369 219 Q HA -0.095 4.245 4.340 -0.000 0.000 0.206 219 Q C 2.048 178.054 176.000 0.009 0.000 0.963 219 Q CA 0.726 56.562 55.803 0.055 0.000 0.894 219 Q CB -0.114 28.701 28.738 0.129 0.000 0.965 219 Q HN 0.457 nan 8.270 nan 0.000 0.475 220 R N 0.028 120.562 120.500 0.057 0.000 2.236 220 R HA 0.073 4.413 4.340 -0.000 0.000 0.208 220 R C 0.318 176.622 176.300 0.008 0.000 1.036 220 R CA 0.132 56.259 56.100 0.046 0.000 1.001 220 R CB 0.002 30.355 30.300 0.089 0.000 0.896 220 R HN 0.172 nan 8.270 nan 0.000 0.464 221 L N 2.297 123.497 121.223 -0.038 0.000 2.426 221 L HA 0.162 4.502 4.340 -0.000 0.000 0.271 221 L C -2.006 174.786 176.870 -0.130 0.000 1.169 221 L CA -2.062 52.712 54.840 -0.110 0.000 0.836 221 L CB 0.020 41.947 42.059 -0.220 0.000 1.112 221 L HN -0.239 nan 8.230 nan 0.000 0.465 222 P HA -0.079 nan 4.420 nan 0.000 0.266 222 P C 0.160 177.390 177.300 -0.117 0.000 1.193 222 P CA 0.162 63.208 63.100 -0.091 0.000 0.770 222 P CB 0.705 32.358 31.700 -0.077 0.000 0.836 223 A N 3.443 126.210 122.820 -0.087 0.000 1.940 223 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 223 A C 1.677 179.218 177.584 -0.072 0.000 1.176 223 A CA 1.905 53.893 52.037 -0.082 0.000 0.631 223 A CB -1.017 17.957 19.000 -0.042 0.000 0.814 223 A HN 0.637 nan 8.150 nan 0.000 0.446 224 E N -0.263 119.900 120.200 -0.060 0.000 2.274 224 E HA -0.019 4.331 4.350 -0.000 0.000 0.194 224 E C 1.662 178.223 176.600 -0.065 0.000 0.996 224 E CA 0.948 57.319 56.400 -0.048 0.000 0.840 224 E CB -0.469 29.207 29.700 -0.041 0.000 0.772 224 E HN 0.374 nan 8.360 nan 0.000 0.491 225 V N 1.061 120.913 119.914 -0.102 0.000 2.407 225 V HA -0.160 3.960 4.120 -0.000 0.000 0.245 225 V C 2.179 178.187 176.094 -0.144 0.000 1.041 225 V CA 1.576 63.795 62.300 -0.135 0.000 1.040 225 V CB -0.411 31.308 31.823 -0.174 0.000 0.671 225 V HN 0.185 nan 8.190 nan 0.000 0.455 226 R N -0.085 120.290 120.500 -0.208 0.000 2.091 226 R HA -0.246 4.094 4.340 -0.000 0.000 0.238 226 R C 2.375 178.704 176.300 0.048 0.000 1.136 226 R CA 1.820 57.750 56.100 -0.283 0.000 0.959 226 R CB -0.330 29.645 30.300 -0.542 0.000 0.856 226 R HN 0.418 nan 8.270 nan 0.000 0.437 227 Q N 0.609 120.429 119.800 0.033 0.000 2.083 227 Q HA -0.007 4.333 4.340 -0.000 0.000 0.198 227 Q C 1.971 178.025 176.000 0.090 0.000 0.969 227 Q CA 1.768 57.625 55.803 0.091 0.000 0.838 227 Q CB -0.250 28.519 28.738 0.052 0.000 0.900 227 Q HN 0.310 nan 8.270 nan 0.000 0.436 228 A N -0.378 122.464 122.820 0.037 0.000 1.892 228 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 228 A C 2.266 179.889 177.584 0.064 0.000 1.188 228 A CA 1.944 53.994 52.037 0.022 0.000 0.631 228 A CB -1.071 17.907 19.000 -0.037 0.000 0.822 228 A HN 0.271 nan 8.150 nan 0.000 0.447 229 V N -0.065 119.908 119.914 0.098 0.000 2.287 229 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 229 V C 2.559 178.875 176.094 0.370 0.000 1.053 229 V CA 2.079 64.519 62.300 0.234 0.000 1.027 229 V CB -0.753 31.271 31.823 0.335 0.000 0.646 229 V HN 0.574 nan 8.190 nan 0.000 0.447 230 L N -0.382 121.035 121.223 0.323 0.000 2.109 230 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 230 L C 2.315 179.317 176.870 0.219 0.000 1.086 230 L CA 1.312 56.321 54.840 0.281 0.000 0.760 230 L CB -0.617 41.596 42.059 0.257 0.000 0.910 230 L HN 0.344 nan 8.230 nan 0.000 0.437 231 D N 0.176 120.679 120.400 0.173 0.000 2.149 231 D HA -0.102 4.538 4.640 -0.000 0.000 0.201 231 D C 2.254 178.634 176.300 0.134 0.000 0.972 231 D CA 1.339 55.414 54.000 0.125 0.000 0.835 231 D CB -0.010 40.839 40.800 0.082 0.000 0.966 231 D HN 0.256 nan 8.370 nan 0.000 0.476 232 A N 0.947 123.869 122.820 0.171 0.000 1.908 232 A HA -0.066 4.254 4.320 -0.000 0.000 0.218 232 A C 2.379 180.156 177.584 0.322 0.000 1.181 232 A CA 2.177 54.343 52.037 0.215 0.000 0.627 232 A CB -1.165 17.922 19.000 0.145 0.000 0.818 232 A HN 0.302 nan 8.150 nan 0.000 0.445 233 G N -0.498 108.541 108.800 0.397 0.000 2.446 233 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.217 233 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.217 233 G C 1.774 176.720 174.900 0.076 0.000 1.168 233 G CA 1.612 46.843 45.100 0.218 0.000 0.771 233 G HN 0.832 nan 8.290 nan 0.000 0.551 234 A N 0.855 123.752 122.820 0.129 0.000 1.883 234 A HA -0.047 4.273 4.320 -0.000 0.000 0.217 234 A C 2.315 179.928 177.584 0.048 0.000 1.186 234 A CA 2.098 54.199 52.037 0.106 0.000 0.624 234 A CB -0.407 18.655 19.000 0.104 0.000 0.822 234 A HN 0.391 nan 8.150 nan 0.000 0.444 235 K N -0.376 120.041 120.400 0.028 0.000 2.057 235 K HA -0.056 4.264 4.320 -0.000 0.000 0.207 235 K C 2.254 178.815 176.600 -0.066 0.000 1.049 235 K CA 1.144 57.431 56.287 -0.000 0.000 0.931 235 K CB -0.317 32.191 32.500 0.015 0.000 0.714 235 K HN 0.452 nan 8.250 nan 0.000 0.440 236 A N 1.260 123.960 122.820 -0.200 0.000 1.930 236 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 236 A C 2.050 179.408 177.584 -0.376 0.000 1.175 236 A CA 1.655 53.417 52.037 -0.460 0.000 0.627 236 A CB -0.381 17.942 19.000 -1.129 0.000 0.815 236 A HN 0.395 nan 8.150 nan 0.000 0.443 237 E N -0.088 119.994 120.200 -0.197 0.000 2.051 237 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 237 E C 1.760 178.500 176.600 0.233 0.000 0.991 237 E CA 1.427 57.925 56.400 0.164 0.000 0.799 237 E CB -0.248 29.626 29.700 0.291 0.000 0.748 237 E HN 0.642 nan 8.360 nan 0.000 0.449 238 I N 0.450 121.091 120.570 0.120 0.000 2.202 238 I HA -0.225 3.945 4.170 -0.000 0.000 0.242 238 I C 2.826 179.001 176.117 0.096 0.000 1.091 238 I CA 0.990 62.358 61.300 0.113 0.000 1.368 238 I CB -0.277 37.755 38.000 0.055 0.000 1.058 238 I HN 0.111 nan 8.210 nan 0.000 0.410 239 R N 1.070 121.587 120.500 0.029 0.000 2.081 239 R HA -0.160 4.180 4.340 -0.000 0.000 0.235 239 R C 2.279 178.576 176.300 -0.005 0.000 1.131 239 R CA 1.792 57.890 56.100 -0.003 0.000 0.960 239 R CB -0.603 29.678 30.300 -0.031 0.000 0.856 239 R HN 0.431 nan 8.270 nan 0.000 0.436 240 G N -0.169 108.640 108.800 0.015 0.000 2.418 240 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.217 240 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.217 240 G C 0.969 175.813 174.900 -0.092 0.000 1.158 240 G CA 0.634 45.729 45.100 -0.008 0.000 0.771 240 G HN 0.423 nan 8.290 nan 0.000 0.545 241 W N 0.499 121.756 121.300 -0.072 0.000 2.358 241 W HA 0.014 4.674 4.660 -0.000 0.000 0.303 241 W C 2.967 179.359 176.519 -0.212 0.000 1.208 241 W CA 1.365 58.644 57.345 -0.110 0.000 1.274 241 W CB -0.257 29.174 29.460 -0.048 0.000 1.138 241 W HN 0.257 nan 8.180 nan 0.000 0.515 242 Q N -0.442 119.387 119.800 0.049 0.000 2.084 242 Q HA -0.184 4.156 4.340 -0.000 0.000 0.202 242 Q C 1.892 177.774 176.000 -0.197 0.000 0.978 242 Q CA 2.311 58.075 55.803 -0.065 0.000 0.844 242 Q CB -0.276 28.444 28.738 -0.030 0.000 0.898 242 Q HN 0.147 nan 8.270 nan 0.000 0.426 243 T N 0.512 114.923 114.554 -0.238 0.000 2.737 243 T HA -0.096 4.254 4.350 -0.000 0.000 0.265 243 T C 1.807 176.141 174.700 -0.610 0.000 1.038 243 T CA 1.208 63.077 62.100 -0.385 0.000 1.144 243 T CB -0.448 68.193 68.868 -0.379 0.000 0.866 243 T HN 0.471 nan 8.240 nan 0.000 0.434 244 A N 1.907 124.325 122.820 -0.670 0.000 1.917 244 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 244 A C 2.380 179.537 177.584 -0.712 0.000 1.182 244 A CA 1.649 53.304 52.037 -0.636 0.000 0.633 244 A CB -0.562 18.221 19.000 -0.363 0.000 0.819 244 A HN 0.400 nan 8.150 nan 0.000 0.448 245 R N -0.852 119.126 120.500 -0.870 0.000 2.073 245 R HA -0.103 4.237 4.340 -0.000 0.000 0.234 245 R C 2.517 178.604 176.300 -0.355 0.000 1.134 245 R CA 1.336 56.951 56.100 -0.809 0.000 0.952 245 R CB -0.436 29.562 30.300 -0.504 0.000 0.850 245 R HN 0.537 nan 8.270 nan 0.000 0.433 246 A N 0.882 123.531 122.820 -0.285 0.000 1.897 246 A HA -0.114 4.206 4.320 -0.000 0.000 0.215 246 A C 1.860 179.355 177.584 -0.148 0.000 1.181 246 A CA 1.255 53.187 52.037 -0.174 0.000 0.620 246 A CB -0.059 18.846 19.000 -0.158 0.000 0.821 246 A HN 0.028 nan 8.150 nan 0.000 0.443 247 K N -0.392 119.878 120.400 -0.217 0.000 2.305 247 K HA 0.076 4.396 4.320 -0.000 0.000 0.199 247 K C 1.879 178.447 176.600 -0.052 0.000 1.047 247 K CA 1.192 57.382 56.287 -0.162 0.000 0.976 247 K CB -0.764 31.558 32.500 -0.296 0.000 0.765 247 K HN 0.453 nan 8.250 nan 0.000 0.474 248 T N 0.984 115.531 114.554 -0.012 0.000 2.653 248 T HA -0.167 4.183 4.350 -0.000 0.000 0.268 248 T C 1.698 176.455 174.700 0.096 0.000 1.035 248 T CA 1.368 63.540 62.100 0.121 0.000 1.154 248 T CB -0.034 69.001 68.868 0.278 0.000 0.862 248 T HN 0.139 nan 8.240 nan 0.000 0.441 249 R N 0.944 121.484 120.500 0.067 0.000 2.119 249 R HA 0.060 4.400 4.340 -0.000 0.000 0.222 249 R C 2.378 178.695 176.300 0.028 0.000 1.088 249 R CA 0.868 57.001 56.100 0.056 0.000 0.984 249 R CB -0.351 29.978 30.300 0.048 0.000 0.884 249 R HN 0.604 nan 8.270 nan 0.000 0.447 250 E N 0.832 121.040 120.200 0.012 0.000 2.110 250 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 250 E C 2.082 178.689 176.600 0.012 0.000 0.988 250 E CA 0.906 57.307 56.400 0.002 0.000 0.804 250 E CB -0.111 29.582 29.700 -0.012 0.000 0.745 250 E HN 0.220 nan 8.360 nan 0.000 0.458 251 L N 0.548 121.791 121.223 0.033 0.000 2.109 251 L HA -0.123 4.217 4.340 -0.000 0.000 0.207 251 L C 2.515 179.394 176.870 0.014 0.000 1.086 251 L CA 1.143 56.015 54.840 0.053 0.000 0.760 251 L CB -0.443 41.678 42.059 0.104 0.000 0.910 251 L HN 0.134 nan 8.230 nan 0.000 0.437 252 T N -1.165 113.387 114.554 -0.003 0.000 2.746 252 T HA -0.171 4.179 4.350 -0.000 0.000 0.267 252 T C 1.401 176.073 174.700 -0.046 0.000 1.039 252 T CA 1.395 63.460 62.100 -0.059 0.000 1.142 252 T CB -0.274 68.605 68.868 0.018 0.000 0.866 252 T HN 0.268 nan 8.240 nan 0.000 0.444 253 D N 1.035 121.423 120.400 -0.021 0.000 2.218 253 D HA -0.055 4.585 4.640 -0.000 0.000 0.204 253 D C 2.240 178.502 176.300 -0.062 0.000 0.976 253 D CA 1.033 55.012 54.000 -0.034 0.000 0.853 253 D CB -0.508 40.278 40.800 -0.024 0.000 0.939 253 D HN 0.360 nan 8.370 nan 0.000 0.481 254 T N 0.975 115.500 114.554 -0.048 0.000 2.821 254 T HA -0.044 4.306 4.350 -0.000 0.000 0.267 254 T C 2.221 176.843 174.700 -0.130 0.000 1.046 254 T CA 0.434 62.488 62.100 -0.077 0.000 1.139 254 T CB -0.152 68.720 68.868 0.006 0.000 0.871 254 T HN 0.158 nan 8.240 nan 0.000 0.454 255 L N 0.866 122.064 121.223 -0.041 0.000 2.012 255 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 255 L C 3.100 179.907 176.870 -0.106 0.000 1.073 255 L CA 1.441 56.280 54.840 -0.001 0.000 0.748 255 L CB -0.787 41.232 42.059 -0.067 0.000 0.891 255 L HN 0.259 nan 8.230 nan 0.000 0.431 256 A N 0.048 122.803 122.820 -0.108 0.000 1.898 256 A HA -0.228 4.092 4.320 -0.000 0.000 0.216 256 A C 2.384 179.869 177.584 -0.164 0.000 1.181 256 A CA 1.577 53.547 52.037 -0.110 0.000 0.620 256 A CB -0.535 18.422 19.000 -0.072 0.000 0.819 256 A HN 0.290 nan 8.150 nan 0.000 0.442 257 R N 0.255 120.639 120.500 -0.192 0.000 2.159 257 R HA -0.082 4.258 4.340 -0.000 0.000 0.237 257 R C 0.700 176.793 176.300 -0.345 0.000 1.131 257 R CA 1.571 57.533 56.100 -0.231 0.000 0.982 257 R CB -0.187 29.985 30.300 -0.215 0.000 0.868 257 R HN 0.522 nan 8.270 nan 0.000 0.453 258 N N 0.023 118.414 118.700 -0.515 0.000 2.295 258 N HA 0.120 4.860 4.740 -0.000 0.000 0.221 258 N C -0.049 175.200 175.510 -0.435 0.000 1.129 258 N CA 0.820 53.424 53.050 -0.743 0.000 0.836 258 N CB 1.240 38.638 38.487 -1.815 0.000 1.040 258 N HN 0.383 nan 8.380 nan 0.000 0.494 262 V N 3.971 123.878 119.914 -0.011 0.000 2.408 262 V HA 0.390 4.509 4.120 -0.000 0.000 0.267 262 V C 0.076 176.178 176.094 0.013 0.000 1.047 262 V CA -0.011 62.320 62.300 0.051 0.000 0.937 262 V CB 0.703 32.586 31.823 0.101 0.000 0.999 262 V HN 0.770 nan 8.190 nan 0.000 0.472 263 E N 6.693 126.864 120.200 -0.048 0.000 2.227 263 E HA 0.484 4.834 4.350 -0.000 0.000 0.268 263 E C -2.658 173.982 176.600 0.067 0.000 0.907 263 E CA -2.145 54.261 56.400 0.010 0.000 0.786 263 E CB 2.166 31.869 29.700 0.004 0.000 1.191 263 E HN 0.343 nan 8.360 nan 0.000 0.411 264 P HA 0.049 nan 4.420 nan 0.000 0.272 264 P C -0.009 177.378 177.300 0.145 0.000 1.223 264 P CA -0.611 62.545 63.100 0.094 0.000 0.784 264 P CB 0.626 32.369 31.700 0.071 0.000 0.923 265 L N 4.682 125.966 121.223 0.102 0.000 2.534 265 L HA 0.194 4.534 4.340 -0.000 0.000 0.271 265 L C -2.154 174.723 176.870 0.011 0.000 1.178 265 L CA -1.368 53.511 54.840 0.065 0.000 0.907 265 L CB -0.782 41.313 42.059 0.060 0.000 1.164 265 L HN 0.257 nan 8.230 nan 0.000 0.482 266 P HA 0.192 nan 4.420 nan 0.000 0.276 266 P C -2.084 175.176 177.300 -0.068 0.000 1.235 266 P CA -1.170 61.896 63.100 -0.057 0.000 0.772 266 P CB 0.260 31.892 31.700 -0.114 0.000 0.871 267 P HA -0.331 nan 4.420 nan 0.000 0.225 267 P C 1.518 178.774 177.300 -0.074 0.000 1.154 267 P CA 1.757 64.822 63.100 -0.058 0.000 0.933 267 P CB 0.059 31.733 31.700 -0.043 0.000 0.790 268 Q N -0.583 119.173 119.800 -0.073 0.000 2.016 268 Q HA -0.143 4.197 4.340 -0.000 0.000 0.200 268 Q C 2.104 178.052 176.000 -0.087 0.000 0.978 268 Q CA 1.432 57.191 55.803 -0.075 0.000 0.833 268 Q CB -1.382 27.315 28.738 -0.068 0.000 0.895 268 Q HN 0.146 nan 8.270 nan 0.000 0.427 269 L N 0.211 121.374 121.223 -0.101 0.000 2.131 269 L HA 0.031 4.371 4.340 -0.000 0.000 0.210 269 L C 2.045 178.863 176.870 -0.087 0.000 1.092 269 L CA 1.989 56.768 54.840 -0.101 0.000 0.759 269 L CB -0.879 41.095 42.059 -0.142 0.000 0.903 269 L HN 0.303 nan 8.230 nan 0.000 0.435 270 A N -0.788 121.971 122.820 -0.101 0.000 1.930 270 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 270 A C 2.419 179.866 177.584 -0.228 0.000 1.175 270 A CA 1.831 53.778 52.037 -0.149 0.000 0.627 270 A CB -0.462 18.458 19.000 -0.132 0.000 0.815 270 A HN 0.465 nan 8.150 nan 0.000 0.443 271 K N -0.289 120.017 120.400 -0.158 0.000 2.031 271 K HA -0.110 4.210 4.320 -0.000 0.000 0.205 271 K C 1.943 178.469 176.600 -0.124 0.000 1.049 271 K CA 1.480 57.679 56.287 -0.146 0.000 0.939 271 K CB -0.147 32.292 32.500 -0.101 0.000 0.717 271 K HN 0.561 nan 8.250 nan 0.000 0.438 272 E N 0.388 120.532 120.200 -0.093 0.000 2.085 272 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 272 E C 1.884 178.457 176.600 -0.045 0.000 0.994 272 E CA 1.211 57.570 56.400 -0.068 0.000 0.801 272 E CB 0.014 29.675 29.700 -0.065 0.000 0.743 272 E HN 0.282 nan 8.360 nan 0.000 0.453 273 L N 0.265 121.473 121.223 -0.024 0.000 2.217 273 L HA -0.142 4.198 4.340 -0.000 0.000 0.211 273 L C 2.523 179.477 176.870 0.140 0.000 1.107 273 L CA 0.736 55.642 54.840 0.110 0.000 0.783 273 L CB -0.128 42.101 42.059 0.283 0.000 0.919 273 L HN 0.155 nan 8.230 nan 0.000 0.442 274 Q N -0.037 119.671 119.800 -0.154 0.000 2.172 274 Q HA -0.119 4.221 4.340 -0.000 0.000 0.200 274 Q C 2.265 178.247 176.000 -0.032 0.000 0.964 274 Q CA 1.389 57.071 55.803 -0.202 0.000 0.855 274 Q CB 0.071 28.568 28.738 -0.402 0.000 0.918 274 Q HN 0.482 nan 8.270 nan 0.000 0.444 275 A N 0.374 123.170 122.820 -0.039 0.000 1.855 275 A HA -0.160 4.160 4.320 -0.000 0.000 0.215 275 A C 1.968 179.555 177.584 0.006 0.000 1.191 275 A CA 1.233 53.259 52.037 -0.019 0.000 0.613 275 A CB -0.672 18.308 19.000 -0.034 0.000 0.829 275 A HN 0.444 nan 8.150 nan 0.000 0.442 276 I N 0.044 120.619 120.570 0.008 0.000 2.194 276 I HA -0.270 3.900 4.170 -0.000 0.000 0.246 276 I C 2.637 178.775 176.117 0.035 0.000 1.093 276 I CA 1.298 62.597 61.300 -0.001 0.000 1.355 276 I CB -0.439 37.548 38.000 -0.022 0.000 1.046 276 I HN 0.409 nan 8.210 nan 0.000 0.413 277 G N 0.049 108.914 108.800 0.107 0.000 2.442 277 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.219 277 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.219 277 G C 1.803 176.757 174.900 0.091 0.000 1.141 277 G CA 0.853 46.037 45.100 0.139 0.000 0.763 277 G HN 0.518 nan 8.290 nan 0.000 0.554 278 A N 0.192 123.055 122.820 0.072 0.000 1.872 278 A HA 0.164 4.484 4.320 -0.000 0.000 0.214 278 A C 1.888 179.508 177.584 0.060 0.000 1.187 278 A CA 1.685 53.757 52.037 0.059 0.000 0.614 278 A CB -0.935 18.088 19.000 0.038 0.000 0.826 278 A HN 0.331 nan 8.150 nan 0.000 0.442 282 S N 0.501 116.294 115.700 0.154 0.000 2.343 282 S HA -0.215 4.255 4.470 -0.000 0.000 0.219 282 S C 1.499 176.180 174.600 0.134 0.000 1.033 282 S CA 2.487 60.765 58.200 0.130 0.000 1.014 282 S CB -0.399 62.853 63.200 0.087 0.000 0.915 282 S HN 0.700 nan 8.310 nan 0.000 0.435 283 D N 0.178 120.661 120.400 0.140 0.000 2.149 283 D HA -0.144 4.496 4.640 -0.000 0.000 0.194 283 D C 1.311 177.685 176.300 0.122 0.000 1.001 283 D CA 1.308 55.380 54.000 0.119 0.000 0.849 283 D CB -0.557 40.341 40.800 0.163 0.000 0.939 283 D HN 0.691 nan 8.370 nan 0.000 0.449 284 W N 1.437 122.742 121.300 0.009 0.000 2.354 284 W HA -0.187 4.473 4.660 -0.000 0.000 0.315 284 W C 2.669 179.186 176.519 -0.004 0.000 1.206 284 W CA 1.974 59.316 57.345 -0.005 0.000 1.290 284 W CB -0.506 28.951 29.460 -0.005 0.000 1.152 284 W HN -0.199 nan 8.180 nan 0.000 0.489 285 S N 0.461 116.271 115.700 0.183 0.000 2.380 285 S HA -0.294 4.176 4.470 -0.000 0.000 0.229 285 S C 1.733 176.241 174.600 -0.155 0.000 1.043 285 S CA 2.050 60.240 58.200 -0.017 0.000 1.038 285 S CB -0.403 62.887 63.200 0.149 0.000 0.872 285 S HN 0.301 nan 8.310 nan 0.000 0.456 286 K N 1.089 121.438 120.400 -0.086 0.000 1.978 286 K HA -0.158 4.162 4.320 -0.000 0.000 0.214 286 K C 2.189 178.695 176.600 -0.155 0.000 1.049 286 K CA 1.642 57.874 56.287 -0.092 0.000 0.939 286 K CB -0.270 32.203 32.500 -0.045 0.000 0.721 286 K HN 0.478 nan 8.250 nan 0.000 0.441 287 K N 0.641 120.927 120.400 -0.189 0.000 2.442 287 K HA 0.035 4.355 4.320 -0.000 0.000 0.198 287 K C 0.852 177.277 176.600 -0.292 0.000 1.044 287 K CA 0.727 56.890 56.287 -0.207 0.000 0.948 287 K CB 0.031 32.427 32.500 -0.175 0.000 0.762 287 K HN 0.061 nan 8.250 nan 0.000 0.472 288 A N 0.962 123.509 122.820 -0.454 0.000 2.388 288 A HA 0.652 4.972 4.320 -0.000 0.000 0.280 288 A C 0.559 177.973 177.584 -0.283 0.000 1.377 288 A CA -0.158 51.593 52.037 -0.477 0.000 0.863 288 A CB 0.452 18.912 19.000 -0.900 0.000 1.416 288 A HN 0.371 nan 8.150 nan 0.000 0.517 289 G N -3.145 105.518 108.800 -0.228 0.000 3.214 289 G HA2 0.520 4.480 3.960 -0.000 0.000 0.188 289 G HA3 0.520 4.480 3.960 -0.000 0.000 0.188 289 G C 0.957 175.800 174.900 -0.094 0.000 1.126 289 G CA 0.634 45.656 45.100 -0.131 0.000 0.796 289 G HN 1.235 nan 8.290 nan 0.000 0.631 290 A N 0.430 123.216 122.820 -0.056 0.000 1.858 290 A HA -0.007 4.313 4.320 -0.000 0.000 0.216 290 A C 1.960 179.534 177.584 -0.016 0.000 1.190 290 A CA 2.637 54.657 52.037 -0.028 0.000 0.617 290 A CB -1.062 17.927 19.000 -0.018 0.000 0.827 290 A HN 0.630 nan 8.150 nan 0.000 0.443 291 D N -0.212 120.175 120.400 -0.021 0.000 2.133 291 D HA -0.060 4.580 4.640 -0.000 0.000 0.195 291 D C 1.789 178.101 176.300 0.021 0.000 0.997 291 D CA 1.459 55.456 54.000 -0.005 0.000 0.840 291 D CB -1.125 39.667 40.800 -0.013 0.000 0.947 291 D HN 0.361 nan 8.370 nan 0.000 0.452 292 G N 0.029 108.813 108.800 -0.026 0.000 2.514 292 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.217 292 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.217 292 G C 1.664 176.652 174.900 0.146 0.000 1.198 292 G CA 0.773 45.868 45.100 -0.008 0.000 0.780 292 G HN 0.135 nan 8.290 nan 0.000 0.565 293 Q N 0.117 119.948 119.800 0.052 0.000 2.077 293 Q HA -0.201 4.139 4.340 -0.000 0.000 0.206 293 Q C 2.703 178.767 176.000 0.106 0.000 0.989 293 Q CA 2.168 58.028 55.803 0.095 0.000 0.853 293 Q CB -0.482 28.280 28.738 0.040 0.000 0.907 293 Q HN 0.744 nan 8.270 nan 0.000 0.418 294 Q N 0.566 120.410 119.800 0.072 0.000 2.124 294 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 294 Q C 1.973 178.023 176.000 0.084 0.000 0.977 294 Q CA 1.554 57.395 55.803 0.063 0.000 0.850 294 Q CB -0.687 28.072 28.738 0.035 0.000 0.901 294 Q HN 0.423 nan 8.270 nan 0.000 0.429 295 L N -0.625 120.664 121.223 0.110 0.000 1.994 295 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 295 L C 1.860 178.815 176.870 0.141 0.000 1.071 295 L CA 1.191 56.099 54.840 0.112 0.000 0.745 295 L CB -0.265 41.880 42.059 0.145 0.000 0.892 295 L HN 0.407 nan 8.230 nan 0.000 0.431 296 L N -0.161 121.187 121.223 0.209 0.000 2.711 296 L HA -0.095 4.245 4.340 -0.000 0.000 0.242 296 L C 0.994 177.973 176.870 0.181 0.000 1.153 296 L CA 0.961 55.928 54.840 0.212 0.000 0.898 296 L CB -0.571 41.666 42.059 0.297 0.000 1.044 296 L HN 0.322 nan 8.230 nan 0.000 0.437 297 D N -0.886 119.600 120.400 0.143 0.000 2.840 297 D HA 0.206 4.846 4.640 -0.000 0.000 0.277 297 D C 1.577 177.931 176.300 0.091 0.000 1.066 297 D CA 0.982 55.042 54.000 0.100 0.000 0.979 297 D CB 0.116 40.960 40.800 0.072 0.000 1.157 297 D HN 0.146 nan 8.370 nan 0.000 0.466 298 A N -0.051 122.825 122.820 0.093 0.000 2.543 298 A HA 0.060 4.380 4.320 -0.000 0.000 0.258 298 A C 0.746 178.409 177.584 0.131 0.000 1.391 298 A CA -0.038 52.047 52.037 0.079 0.000 1.066 298 A CB -0.866 18.165 19.000 0.052 0.000 0.972 298 A HN 0.343 nan 8.150 nan 0.000 0.560 299 Y N 0.523 120.831 120.300 0.012 0.000 2.464 299 Y HA 0.126 4.676 4.550 -0.000 0.000 0.288 299 Y C 1.139 177.049 175.900 0.018 0.000 1.133 299 Y CA 0.750 58.857 58.100 0.012 0.000 1.223 299 Y CB 0.237 38.702 38.460 0.009 0.000 1.187 299 Y HN 0.465 nan 8.280 nan 0.000 0.539 300 R N 1.391 121.637 120.500 -0.423 0.000 3.875 300 R HA -0.278 4.062 4.340 -0.000 0.000 0.321 300 R C 0.499 176.769 176.300 -0.051 0.000 1.196 300 R CA 1.012 57.004 56.100 -0.180 0.000 0.868 300 R CB -2.402 27.845 30.300 -0.089 0.000 1.333 300 R HN 0.587 nan 8.270 nan 0.000 0.522 301 K N 0.000 120.375 120.400 -0.041 0.000 2.780 301 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 301 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 301 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 301 K HN 0.000 nan 8.250 nan 0.000 0.543