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 2voe_1_E DATA FIRST_RESID 1 DATA SEQUENCE MRVGIPTETK NNEFRVAITP AGVAELTRRG HEVLIQAGAG EGSAITDADF DATA SEQUENCE KAAGAQLVGT ADQVWADADL LLKVKEPIAA EYGRLRHGQI LFTFLHLAAS DATA SEQUENCE RACTDALLDS GTTSIAYETV QTADGALPLL APMSEVAGRL AAQVGAYHLM DATA SEQUENCE RTQGGRGVLM GGVPGVEPAD VVVIGAGTAG YNAARIANGM GATVTVLDIN DATA SEQUENCE IDKLRQLDAE FCGRIHTRYS SAYELEGAVK RADLVIGAVL VPGAKAPKLV DATA SEQUENCE SNSLVAHMKP GAVLVDIAID QGGCFEGSRP TTYDHPTFAV HDTLFYCVAN DATA SEQUENCE MPASVPKTST YALTNATMPY VLELADHGWR AACRSNPALA KGLSTHEGAL DATA SEQUENCE LSERVATDLG VPFTEPASVL A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.376 176.300 0.126 0.000 1.140 1 M CA 0.000 55.390 55.300 0.150 0.000 0.988 1 M CB 0.000 32.633 32.600 0.055 0.000 1.302 2 R N 2.464 122.985 120.500 0.035 0.000 2.437 2 R HA 0.822 5.159 4.340 -0.004 0.000 0.310 2 R C -1.716 174.562 176.300 -0.036 0.000 0.955 2 R CA -0.552 55.556 56.100 0.014 0.000 0.851 2 R CB 2.184 32.492 30.300 0.014 0.000 1.161 2 R HN 0.545 nan 8.270 nan 0.000 0.446 3 V N 2.667 122.552 119.914 -0.049 0.000 2.448 3 V HA 0.686 4.803 4.120 -0.004 0.000 0.295 3 V C 0.322 176.355 176.094 -0.101 0.000 1.025 3 V CA -0.796 61.455 62.300 -0.082 0.000 0.859 3 V CB 1.786 33.558 31.823 -0.085 0.000 0.988 3 V HN 0.916 nan 8.190 nan 0.000 0.431 4 G N 3.670 112.386 108.800 -0.139 0.000 2.495 4 G HA2 0.777 4.734 3.960 -0.004 0.000 0.318 4 G HA3 0.777 4.734 3.960 -0.004 0.000 0.318 4 G C -1.484 173.272 174.900 -0.239 0.000 1.257 4 G CA -0.527 44.461 45.100 -0.187 0.000 0.962 4 G HN 0.517 nan 8.290 nan 0.000 0.483 5 I N 3.237 123.659 120.570 -0.246 0.000 2.503 5 I HA 0.340 4.508 4.170 -0.004 0.000 0.282 5 I C -2.248 173.729 176.117 -0.234 0.000 1.059 5 I CA -1.942 59.210 61.300 -0.247 0.000 1.081 5 I CB 2.764 40.617 38.000 -0.245 0.000 1.210 5 I HN 0.247 nan 8.210 nan 0.000 0.450 6 P HA 0.256 nan 4.420 nan 0.000 0.279 6 P C -0.391 176.875 177.300 -0.056 0.000 1.252 6 P CA -0.389 62.627 63.100 -0.139 0.000 0.811 6 P CB 0.672 32.277 31.700 -0.158 0.000 1.035 7 T N 2.127 116.680 114.554 -0.001 0.000 2.934 7 T HA 0.030 4.377 4.350 -0.004 0.000 0.306 7 T C 0.488 175.212 174.700 0.041 0.000 1.042 7 T CA 0.038 62.155 62.100 0.027 0.000 1.145 7 T CB -0.136 68.757 68.868 0.041 0.000 0.982 7 T HN 0.331 nan 8.240 nan 0.000 0.544 8 E N 2.379 122.599 120.200 0.034 0.000 2.376 8 E HA 0.065 4.412 4.350 -0.004 0.000 0.266 8 E C 1.271 177.876 176.600 0.008 0.000 1.009 8 E CA 0.110 56.528 56.400 0.031 0.000 0.902 8 E CB 0.987 30.701 29.700 0.023 0.000 0.972 8 E HN 0.849 nan 8.360 nan 0.000 0.439 9 T N -0.289 114.275 114.554 0.018 0.000 2.990 9 T HA 0.039 4.386 4.350 -0.004 0.000 0.249 9 T C 0.900 175.578 174.700 -0.036 0.000 1.039 9 T CA -0.174 61.923 62.100 -0.005 0.000 1.036 9 T CB 0.452 69.328 68.868 0.014 0.000 0.994 9 T HN 0.226 nan 8.240 nan 0.000 0.489 10 K N 3.401 123.782 120.400 -0.032 0.000 2.414 10 K HA 0.024 4.341 4.320 -0.004 0.000 0.272 10 K C 0.361 176.907 176.600 -0.089 0.000 0.993 10 K CA -0.372 55.889 56.287 -0.044 0.000 0.964 10 K CB 0.331 32.821 32.500 -0.016 0.000 0.925 10 K HN 0.511 nan 8.250 nan 0.000 0.487 11 N N 3.249 121.903 118.700 -0.078 0.000 2.530 11 N HA -0.054 4.683 4.740 -0.004 0.000 0.273 11 N C -0.759 174.661 175.510 -0.151 0.000 1.173 11 N CA -0.154 52.827 53.050 -0.115 0.000 0.967 11 N CB 0.565 39.012 38.487 -0.067 0.000 1.109 11 N HN 0.691 nan 8.380 nan 0.000 0.453 12 N N -0.383 118.122 118.700 -0.324 0.000 2.721 12 N HA -0.229 4.509 4.740 -0.004 0.000 0.249 12 N C -1.186 174.071 175.510 -0.420 0.000 1.072 12 N CA 0.993 53.758 53.050 -0.475 0.000 0.710 12 N CB -0.917 37.559 38.487 -0.019 0.000 0.993 12 N HN 0.806 nan 8.380 nan 0.000 0.547 13 E N -0.284 119.634 120.200 -0.469 0.000 2.114 13 E HA 0.399 4.746 4.350 -0.004 0.000 0.266 13 E C -0.201 176.193 176.600 -0.344 0.000 0.896 13 E CA -0.456 55.802 56.400 -0.236 0.000 0.750 13 E CB 0.029 29.682 29.700 -0.078 0.000 1.121 13 E HN 0.145 nan 8.360 nan 0.000 0.413 14 F N 2.414 122.380 119.950 0.026 0.000 2.678 14 F HA 0.363 4.889 4.527 -0.002 0.000 0.305 14 F C 0.935 176.761 175.800 0.043 0.000 1.090 14 F CA -0.336 57.675 58.000 0.020 0.000 1.272 14 F CB 0.376 39.369 39.000 -0.012 0.000 1.060 14 F HN 0.152 nan 8.300 nan 0.000 0.576 15 R N -0.072 120.543 120.500 0.191 0.000 2.541 15 R HA 0.590 4.927 4.340 -0.004 0.000 0.263 15 R C -0.843 175.528 176.300 0.118 0.000 1.112 15 R CA -0.620 55.572 56.100 0.153 0.000 1.170 15 R CB 1.552 31.939 30.300 0.145 0.000 1.167 15 R HN -0.061 nan 8.270 nan 0.000 0.582 16 V N -0.234 119.738 119.914 0.097 0.000 2.925 16 V HA 0.498 4.615 4.120 -0.004 0.000 0.311 16 V C -0.330 175.786 176.094 0.036 0.000 1.104 16 V CA -0.403 61.942 62.300 0.076 0.000 0.954 16 V CB 2.034 33.936 31.823 0.131 0.000 1.022 16 V HN 0.884 nan 8.190 nan 0.000 0.427 17 A N 6.190 129.012 122.820 0.003 0.000 2.302 17 A HA 0.557 4.875 4.320 -0.004 0.000 0.219 17 A C 0.346 177.906 177.584 -0.040 0.000 1.243 17 A CA 0.406 52.434 52.037 -0.016 0.000 0.856 17 A CB -0.590 18.400 19.000 -0.017 0.000 0.893 17 A HN 0.871 nan 8.150 nan 0.000 0.491 18 I N -1.265 119.290 120.570 -0.026 0.000 2.947 18 I HA 0.316 4.483 4.170 -0.004 0.000 0.301 18 I C -0.632 175.534 176.117 0.082 0.000 1.453 18 I CA -0.438 60.854 61.300 -0.014 0.000 0.984 18 I CB 2.363 40.342 38.000 -0.035 0.000 1.333 18 I HN 0.192 nan 8.210 nan 0.000 0.475 19 T N 1.381 115.957 114.554 0.037 0.000 2.940 19 T HA 0.567 4.914 4.350 -0.004 0.000 0.288 19 T C -2.433 172.373 174.700 0.177 0.000 1.045 19 T CA -1.740 60.370 62.100 0.017 0.000 1.018 19 T CB 1.889 70.537 68.868 -0.366 0.000 1.151 19 T HN 0.300 nan 8.240 nan 0.000 0.529 20 P HA -0.057 nan 4.420 nan 0.000 0.215 20 P C 1.724 179.083 177.300 0.097 0.000 1.153 20 P CA 1.769 64.940 63.100 0.118 0.000 0.853 20 P CB -0.383 31.313 31.700 -0.007 0.000 0.788 21 A N 0.059 122.925 122.820 0.076 0.000 1.884 21 A HA -0.210 4.108 4.320 -0.004 0.000 0.219 21 A C 2.549 180.167 177.584 0.056 0.000 1.197 21 A CA 2.520 54.599 52.037 0.070 0.000 0.637 21 A CB -1.999 17.054 19.000 0.088 0.000 0.827 21 A HN 0.298 nan 8.150 nan 0.000 0.450 22 G N -0.946 107.882 108.800 0.046 0.000 2.418 22 G HA2 -0.098 3.859 3.960 -0.004 0.000 0.217 22 G HA3 -0.098 3.859 3.960 -0.004 0.000 0.217 22 G C 1.522 176.452 174.900 0.050 0.000 1.158 22 G CA 1.260 46.382 45.100 0.037 0.000 0.771 22 G HN 0.361 nan 8.290 nan 0.000 0.545 23 V N 1.661 121.623 119.914 0.080 0.000 2.287 23 V HA -0.173 3.945 4.120 -0.004 0.000 0.248 23 V C 3.355 179.489 176.094 0.066 0.000 1.053 23 V CA 2.114 64.460 62.300 0.076 0.000 1.027 23 V CB -1.012 30.890 31.823 0.132 0.000 0.646 23 V HN 0.487 nan 8.190 nan 0.000 0.447 24 A N -0.473 122.388 122.820 0.069 0.000 1.892 24 A HA -0.255 4.062 4.320 -0.004 0.000 0.218 24 A C 2.204 179.814 177.584 0.042 0.000 1.188 24 A CA 1.923 53.991 52.037 0.052 0.000 0.631 24 A CB -0.535 18.493 19.000 0.048 0.000 0.822 24 A HN 0.530 nan 8.150 nan 0.000 0.447 25 E N -0.492 119.733 120.200 0.042 0.000 2.070 25 E HA -0.193 4.154 4.350 -0.004 0.000 0.197 25 E C 1.987 178.617 176.600 0.050 0.000 1.004 25 E CA 1.088 57.510 56.400 0.037 0.000 0.805 25 E CB -0.503 29.216 29.700 0.033 0.000 0.744 25 E HN 0.434 nan 8.360 nan 0.000 0.451 26 L N 0.833 122.094 121.223 0.064 0.000 2.046 26 L HA -0.119 4.218 4.340 -0.004 0.000 0.208 26 L C 2.420 179.353 176.870 0.105 0.000 1.077 26 L CA 1.664 56.569 54.840 0.109 0.000 0.747 26 L CB -1.247 40.859 42.059 0.079 0.000 0.896 26 L HN 0.105 nan 8.230 nan 0.000 0.432 27 T N -0.954 113.636 114.554 0.060 0.000 2.708 27 T HA -0.244 4.103 4.350 -0.004 0.000 0.266 27 T C 1.981 176.683 174.700 0.004 0.000 1.037 27 T CA 1.571 63.691 62.100 0.032 0.000 1.146 27 T CB -0.158 68.729 68.868 0.031 0.000 0.865 27 T HN 0.292 nan 8.240 nan 0.000 0.435 28 R N 1.037 121.542 120.500 0.009 0.000 2.170 28 R HA -0.061 4.276 4.340 -0.004 0.000 0.242 28 R C 1.880 178.162 176.300 -0.031 0.000 1.145 28 R CA 1.436 57.532 56.100 -0.007 0.000 0.984 28 R CB -0.089 30.213 30.300 0.004 0.000 0.869 28 R HN 0.277 nan 8.270 nan 0.000 0.455 29 R N -0.654 119.826 120.500 -0.035 0.000 2.334 29 R HA 0.140 4.477 4.340 -0.004 0.000 0.220 29 R C 0.529 176.672 176.300 -0.263 0.000 0.917 29 R CA 0.486 56.527 56.100 -0.099 0.000 1.073 29 R CB 0.687 30.969 30.300 -0.031 0.000 1.056 29 R HN 0.506 nan 8.270 nan 0.000 0.506 30 G N 1.176 109.861 108.800 -0.191 0.000 2.160 30 G HA2 -0.288 3.669 3.960 -0.004 0.000 0.244 30 G HA3 -0.288 3.669 3.960 -0.004 0.000 0.244 30 G C -0.439 174.286 174.900 -0.293 0.000 1.022 30 G CA 0.005 44.975 45.100 -0.216 0.000 0.741 30 G HN 0.490 nan 8.290 nan 0.000 0.508 31 H N -0.370 118.688 119.070 -0.021 0.000 2.483 31 H HA 0.612 5.166 4.556 -0.005 0.000 0.338 31 H C 0.198 175.515 175.328 -0.019 0.000 1.152 31 H CA -0.472 55.562 56.048 -0.022 0.000 1.264 31 H CB 1.229 30.975 29.762 -0.027 0.000 1.510 31 H HN 0.294 nan 8.280 nan 0.000 0.530 32 E N 1.216 121.487 120.200 0.118 0.000 2.227 32 E HA 0.297 4.644 4.350 -0.004 0.000 0.282 32 E C -1.127 175.490 176.600 0.029 0.000 1.015 32 E CA -0.570 55.861 56.400 0.051 0.000 0.823 32 E CB 0.895 30.614 29.700 0.033 0.000 1.081 32 E HN 0.231 nan 8.360 nan 0.000 0.396 33 V N 6.037 125.953 119.914 0.004 0.000 2.357 33 V HA 0.298 4.416 4.120 -0.004 0.000 0.284 33 V C -0.416 175.640 176.094 -0.063 0.000 1.018 33 V CA -0.713 61.565 62.300 -0.036 0.000 0.841 33 V CB 0.959 32.760 31.823 -0.037 0.000 0.991 33 V HN 0.554 nan 8.190 nan 0.000 0.437 34 L N 6.434 127.604 121.223 -0.087 0.000 2.272 34 L HA 0.631 4.968 4.340 -0.004 0.000 0.289 34 L C -0.480 176.296 176.870 -0.157 0.000 1.032 34 L CA -0.159 54.623 54.840 -0.096 0.000 0.810 34 L CB 1.286 43.300 42.059 -0.075 0.000 1.205 34 L HN 0.452 nan 8.230 nan 0.000 0.422 35 I N 2.748 123.212 120.570 -0.177 0.000 2.465 35 I HA 0.247 4.414 4.170 -0.004 0.000 0.291 35 I C -0.052 175.974 176.117 -0.151 0.000 1.014 35 I CA -0.624 60.523 61.300 -0.255 0.000 1.093 35 I CB 2.097 39.801 38.000 -0.493 0.000 1.267 35 I HN 0.661 nan 8.210 nan 0.000 0.431 36 Q N 4.430 124.155 119.800 -0.125 0.000 2.271 36 Q HA 0.270 4.607 4.340 -0.004 0.000 0.273 36 Q C 0.058 176.046 176.000 -0.020 0.000 1.051 36 Q CA -0.436 55.337 55.803 -0.051 0.000 0.901 36 Q CB 0.995 29.718 28.738 -0.026 0.000 1.174 36 Q HN 0.776 nan 8.270 nan 0.000 0.385 37 A N 3.365 126.191 122.820 0.010 0.000 2.567 37 A HA 0.335 4.653 4.320 -0.004 0.000 0.240 37 A C 1.222 178.842 177.584 0.059 0.000 1.053 37 A CA 0.802 52.865 52.037 0.043 0.000 0.755 37 A CB -0.436 18.589 19.000 0.042 0.000 0.978 37 A HN 1.247 nan 8.150 nan 0.000 0.507 38 G N 0.969 109.824 108.800 0.093 0.000 2.195 38 G HA2 -0.029 3.928 3.960 -0.004 0.000 0.246 38 G HA3 -0.029 3.928 3.960 -0.004 0.000 0.246 38 G C 1.267 176.238 174.900 0.118 0.000 0.984 38 G CA 1.091 46.250 45.100 0.099 0.000 0.633 38 G HN 2.035 nan 8.290 nan 0.000 0.525 39 A N 0.298 123.187 122.820 0.114 0.000 1.986 39 A HA 0.285 4.602 4.320 -0.004 0.000 0.220 39 A C 2.559 180.260 177.584 0.195 0.000 1.171 39 A CA 2.379 54.479 52.037 0.104 0.000 0.640 39 A CB -0.668 18.334 19.000 0.002 0.000 0.811 39 A HN 1.675 nan 8.150 nan 0.000 0.451 40 G N -1.453 107.545 108.800 0.329 0.000 3.042 40 G HA2 0.158 4.115 3.960 -0.004 0.000 0.212 40 G HA3 0.158 4.115 3.960 -0.004 0.000 0.212 40 G C 1.114 176.105 174.900 0.150 0.000 1.166 40 G CA 0.521 45.804 45.100 0.305 0.000 0.767 40 G HN 0.619 nan 8.290 nan 0.000 0.546 41 E N 0.479 120.761 120.200 0.137 0.000 2.077 41 E HA -0.071 4.276 4.350 -0.004 0.000 0.193 41 E C 2.683 179.344 176.600 0.102 0.000 0.989 41 E CA 0.762 57.221 56.400 0.098 0.000 0.800 41 E CB -0.161 29.594 29.700 0.092 0.000 0.746 41 E HN 0.359 nan 8.360 nan 0.000 0.452 42 G N 0.094 108.994 108.800 0.167 0.000 2.462 42 G HA2 -0.227 3.731 3.960 -0.004 0.000 0.220 42 G HA3 -0.227 3.731 3.960 -0.004 0.000 0.220 42 G C 1.454 176.416 174.900 0.103 0.000 1.121 42 G CA 0.764 45.997 45.100 0.222 0.000 0.758 42 G HN 0.128 nan 8.290 nan 0.000 0.559 43 S N -0.188 115.578 115.700 0.110 0.000 2.575 43 S HA 0.495 4.962 4.470 -0.004 0.000 0.237 43 S C 1.340 175.980 174.600 0.067 0.000 0.975 43 S CA 0.522 58.779 58.200 0.095 0.000 0.960 43 S CB 0.211 63.483 63.200 0.120 0.000 0.822 43 S HN 1.200 nan 8.310 nan 0.000 0.472 44 A N 0.927 123.767 122.820 0.033 0.000 2.826 44 A HA -0.211 4.106 4.320 -0.004 0.000 0.274 44 A C 0.186 177.764 177.584 -0.011 0.000 1.443 44 A CA 0.726 52.767 52.037 0.005 0.000 0.833 44 A CB -2.285 16.709 19.000 -0.010 0.000 1.023 44 A HN 0.537 nan 8.150 nan 0.000 0.600 45 I N 1.457 122.009 120.570 -0.030 0.000 2.321 45 I HA 0.384 4.551 4.170 -0.004 0.000 0.291 45 I C 1.073 177.096 176.117 -0.155 0.000 0.998 45 I CA 0.278 61.479 61.300 -0.165 0.000 1.227 45 I CB 1.696 39.481 38.000 -0.359 0.000 1.368 45 I HN 0.498 nan 8.210 nan 0.000 0.466 46 T N 0.094 114.559 114.554 -0.148 0.000 2.847 46 T HA 0.211 4.558 4.350 -0.004 0.000 0.279 46 T C 0.722 175.404 174.700 -0.029 0.000 0.984 46 T CA -0.599 61.470 62.100 -0.052 0.000 0.988 46 T CB 1.423 70.274 68.868 -0.028 0.000 1.040 46 T HN 0.451 nan 8.240 nan 0.000 0.528 47 D N 0.771 121.219 120.400 0.079 0.000 2.144 47 D HA -0.000 4.637 4.640 -0.004 0.000 0.199 47 D C 2.313 178.681 176.300 0.114 0.000 0.984 47 D CA 1.697 55.794 54.000 0.162 0.000 0.834 47 D CB -0.680 40.192 40.800 0.120 0.000 0.955 47 D HN 0.739 nan 8.370 nan 0.000 0.465 48 A N 1.031 123.880 122.820 0.048 0.000 1.902 48 A HA -0.201 4.116 4.320 -0.004 0.000 0.217 48 A C 1.791 179.383 177.584 0.012 0.000 1.181 48 A CA 1.752 53.808 52.037 0.032 0.000 0.623 48 A CB -0.471 18.538 19.000 0.014 0.000 0.818 48 A HN 0.106 nan 8.150 nan 0.000 0.443 49 D N -0.680 119.689 120.400 -0.052 0.000 2.123 49 D HA -0.167 4.471 4.640 -0.004 0.000 0.196 49 D C 1.627 177.884 176.300 -0.071 0.000 0.992 49 D CA 1.293 55.229 54.000 -0.108 0.000 0.833 49 D CB -0.434 40.233 40.800 -0.222 0.000 0.954 49 D HN 0.452 nan 8.370 nan 0.000 0.455 50 F N 1.180 121.139 119.950 0.016 0.000 2.113 50 F HA -0.103 4.422 4.527 -0.004 0.000 0.297 50 F C 2.416 178.221 175.800 0.009 0.000 1.103 50 F CA 0.797 58.803 58.000 0.009 0.000 1.248 50 F CB -0.542 38.461 39.000 0.004 0.000 0.999 50 F HN -0.156 nan 8.300 nan 0.000 0.475 51 K N 0.844 121.364 120.400 0.200 0.000 2.032 51 K HA -0.121 4.196 4.320 -0.004 0.000 0.209 51 K C 2.139 178.788 176.600 0.082 0.000 1.048 51 K CA 1.567 57.923 56.287 0.116 0.000 0.927 51 K CB -0.815 31.735 32.500 0.084 0.000 0.712 51 K HN 0.099 nan 8.250 nan 0.000 0.441 52 A N 0.331 123.189 122.820 0.063 0.000 1.986 52 A HA -0.114 4.203 4.320 -0.004 0.000 0.220 52 A C 2.195 179.808 177.584 0.049 0.000 1.171 52 A CA 2.097 54.160 52.037 0.042 0.000 0.640 52 A CB -0.922 18.092 19.000 0.023 0.000 0.811 52 A HN 0.448 nan 8.150 nan 0.000 0.451 53 A N -2.299 120.564 122.820 0.073 0.000 2.238 53 A HA 0.429 4.747 4.320 -0.004 0.000 0.208 53 A C 1.666 179.294 177.584 0.073 0.000 1.177 53 A CA 1.186 53.269 52.037 0.076 0.000 0.804 53 A CB -0.699 18.364 19.000 0.105 0.000 0.823 53 A HN 1.862 nan 8.150 nan 0.000 0.482 54 G N -2.372 106.469 108.800 0.069 0.000 2.184 54 G HA2 0.171 4.128 3.960 -0.004 0.000 0.206 54 G HA3 0.171 4.128 3.960 -0.004 0.000 0.206 54 G C 0.372 175.302 174.900 0.049 0.000 0.995 54 G CA 0.051 45.182 45.100 0.051 0.000 0.651 54 G HN 1.443 nan 8.290 nan 0.000 0.511 55 A N -0.067 122.794 122.820 0.069 0.000 2.351 55 A HA 0.707 5.025 4.320 -0.004 0.000 0.257 55 A C 0.417 178.013 177.584 0.021 0.000 1.087 55 A CA 0.163 52.219 52.037 0.032 0.000 0.798 55 A CB 0.387 19.396 19.000 0.016 0.000 1.033 55 A HN 0.447 nan 8.150 nan 0.000 0.488 56 Q N 0.970 120.766 119.800 -0.007 0.000 2.331 56 Q HA 0.444 4.781 4.340 -0.004 0.000 0.257 56 Q C -0.979 175.010 176.000 -0.018 0.000 0.957 56 Q CA -0.080 55.721 55.803 -0.004 0.000 0.923 56 Q CB 1.242 29.976 28.738 -0.006 0.000 1.212 56 Q HN 0.660 nan 8.270 nan 0.000 0.443 57 L N 2.575 123.799 121.223 0.003 0.000 2.397 57 L HA 0.418 4.756 4.340 -0.004 0.000 0.271 57 L C -0.363 176.507 176.870 -0.000 0.000 1.148 57 L CA -0.446 54.395 54.840 0.001 0.000 0.825 57 L CB 0.834 42.912 42.059 0.032 0.000 1.117 57 L HN 0.319 nan 8.230 nan 0.000 0.456 58 V N 1.617 121.527 119.914 -0.006 0.000 2.760 58 V HA 0.322 4.439 4.120 -0.004 0.000 0.309 58 V C 0.791 176.891 176.094 0.010 0.000 1.077 58 V CA -0.213 62.087 62.300 0.000 0.000 0.910 58 V CB 1.917 33.734 31.823 -0.011 0.000 1.008 58 V HN 0.896 nan 8.190 nan 0.000 0.424 59 G N 2.915 111.726 108.800 0.018 0.000 2.408 59 G HA2 0.020 3.977 3.960 -0.004 0.000 0.217 59 G HA3 0.020 3.977 3.960 -0.004 0.000 0.217 59 G C 0.622 175.539 174.900 0.029 0.000 1.150 59 G CA 1.255 46.369 45.100 0.024 0.000 0.776 59 G HN 0.780 nan 8.290 nan 0.000 0.542 60 T N -3.783 110.793 114.554 0.035 0.000 2.924 60 T HA 0.689 5.036 4.350 -0.004 0.000 0.291 60 T C 1.265 176.010 174.700 0.075 0.000 1.045 60 T CA 0.157 62.287 62.100 0.050 0.000 1.015 60 T CB 2.033 70.930 68.868 0.048 0.000 1.103 60 T HN 0.207 nan 8.240 nan 0.000 0.496 61 A N 1.334 124.217 122.820 0.106 0.000 1.883 61 A HA -0.105 4.213 4.320 -0.004 0.000 0.217 61 A C 1.949 179.708 177.584 0.293 0.000 1.186 61 A CA 1.879 54.039 52.037 0.204 0.000 0.624 61 A CB -1.157 17.981 19.000 0.231 0.000 0.822 61 A HN 0.982 nan 8.150 nan 0.000 0.444 62 D N -0.833 119.678 120.400 0.185 0.000 2.133 62 D HA -0.220 4.417 4.640 -0.004 0.000 0.195 62 D C 2.005 178.408 176.300 0.171 0.000 0.997 62 D CA 1.664 55.760 54.000 0.161 0.000 0.840 62 D CB -0.239 40.603 40.800 0.070 0.000 0.947 62 D HN 0.618 nan 8.370 nan 0.000 0.452 63 Q N 0.403 120.273 119.800 0.117 0.000 2.224 63 Q HA -0.089 4.249 4.340 -0.004 0.000 0.203 63 Q C 2.333 178.375 176.000 0.069 0.000 0.970 63 Q CA 0.493 56.344 55.803 0.080 0.000 0.865 63 Q CB 0.366 29.134 28.738 0.050 0.000 0.922 63 Q HN 0.145 nan 8.270 nan 0.000 0.445 64 V N -0.873 119.082 119.914 0.067 0.000 2.323 64 V HA -0.219 3.898 4.120 -0.004 0.000 0.244 64 V C 1.550 177.622 176.094 -0.037 0.000 1.041 64 V CA 1.556 63.837 62.300 -0.031 0.000 1.025 64 V CB -0.577 31.178 31.823 -0.113 0.000 0.656 64 V HN 0.456 nan 8.190 nan 0.000 0.451 65 W N 0.626 121.922 121.300 -0.007 0.000 2.355 65 W HA 0.127 4.783 4.660 -0.006 0.000 0.309 65 W C 1.526 178.048 176.519 0.004 0.000 1.206 65 W CA 0.982 58.326 57.345 -0.001 0.000 1.284 65 W CB -0.466 28.996 29.460 0.002 0.000 1.145 65 W HN 0.139 nan 8.180 nan 0.000 0.502 66 A N 0.753 123.722 122.820 0.249 0.000 2.363 66 A HA 0.411 4.729 4.320 -0.004 0.000 0.270 66 A C 0.172 177.810 177.584 0.089 0.000 1.121 66 A CA 0.562 52.684 52.037 0.142 0.000 0.800 66 A CB 0.255 19.322 19.000 0.111 0.000 1.052 66 A HN 0.378 nan 8.150 nan 0.000 0.493 67 D N -1.008 119.429 120.400 0.063 0.000 1.817 67 D HA -0.129 4.509 4.640 -0.004 0.000 0.232 67 D C 0.352 176.660 176.300 0.014 0.000 1.089 67 D CA 1.736 55.757 54.000 0.034 0.000 1.366 67 D CB -1.518 39.297 40.800 0.025 0.000 1.434 67 D HN 1.134 nan 8.370 nan 0.000 0.699 68 A N 0.753 123.571 122.820 -0.002 0.000 2.309 68 A HA 0.483 4.800 4.320 -0.004 0.000 0.298 68 A C 0.775 178.349 177.584 -0.017 0.000 1.165 68 A CA -0.011 52.004 52.037 -0.036 0.000 0.821 68 A CB 0.669 19.607 19.000 -0.103 0.000 1.102 68 A HN 0.102 nan 8.150 nan 0.000 0.500 69 D N 0.927 121.317 120.400 -0.016 0.000 2.216 69 D HA 0.003 4.641 4.640 -0.004 0.000 0.208 69 D C 0.097 176.384 176.300 -0.021 0.000 0.960 69 D CA 0.952 54.951 54.000 -0.001 0.000 0.861 69 D CB 0.148 40.954 40.800 0.010 0.000 0.985 69 D HN 0.371 nan 8.370 nan 0.000 0.493 70 L N 1.375 122.568 121.223 -0.050 0.000 2.298 70 L HA 0.416 4.753 4.340 -0.004 0.000 0.284 70 L C -1.266 175.547 176.870 -0.094 0.000 1.013 70 L CA -0.675 54.129 54.840 -0.061 0.000 0.824 70 L CB 1.512 43.532 42.059 -0.065 0.000 1.221 70 L HN -0.207 nan 8.230 nan 0.000 0.418 71 L N 5.809 126.961 121.223 -0.117 0.000 2.280 71 L HA 0.536 4.873 4.340 -0.004 0.000 0.287 71 L C -1.072 175.701 176.870 -0.161 0.000 1.023 71 L CA -0.161 54.547 54.840 -0.221 0.000 0.819 71 L CB 1.055 42.888 42.059 -0.377 0.000 1.212 71 L HN 0.584 nan 8.230 nan 0.000 0.420 72 L N 5.799 126.928 121.223 -0.157 0.000 2.272 72 L HA 0.529 4.866 4.340 -0.004 0.000 0.289 72 L C -0.188 176.596 176.870 -0.143 0.000 1.032 72 L CA -0.497 54.289 54.840 -0.090 0.000 0.810 72 L CB 1.243 43.279 42.059 -0.038 0.000 1.205 72 L HN 0.632 nan 8.230 nan 0.000 0.422 73 K N 1.507 121.820 120.400 -0.144 0.000 2.409 73 K HA 0.513 4.830 4.320 -0.004 0.000 0.252 73 K C 0.210 176.777 176.600 -0.056 0.000 1.036 73 K CA -0.840 55.385 56.287 -0.104 0.000 0.871 73 K CB 2.601 35.048 32.500 -0.088 0.000 1.374 73 K HN 0.182 nan 8.250 nan 0.000 0.459 74 V N 0.253 120.190 119.914 0.038 0.000 2.521 74 V HA 0.079 4.196 4.120 -0.004 0.000 0.239 74 V C 0.524 176.752 176.094 0.224 0.000 1.053 74 V CA 0.913 63.309 62.300 0.160 0.000 1.073 74 V CB -0.024 31.909 31.823 0.183 0.000 0.746 74 V HN 0.528 nan 8.190 nan 0.000 0.476 75 K N 1.016 121.513 120.400 0.162 0.000 2.245 75 K HA 0.334 4.651 4.320 -0.004 0.000 0.234 75 K C -0.136 176.538 176.600 0.124 0.000 1.021 75 K CA -0.646 55.750 56.287 0.181 0.000 0.898 75 K CB 0.987 33.579 32.500 0.153 0.000 1.163 75 K HN 0.301 nan 8.250 nan 0.000 0.459 76 E N 1.688 121.974 120.200 0.144 0.000 2.390 76 E HA 0.150 4.497 4.350 -0.004 0.000 0.261 76 E C -2.470 174.218 176.600 0.147 0.000 1.076 76 E CA -1.862 54.616 56.400 0.130 0.000 0.905 76 E CB -0.344 29.444 29.700 0.146 0.000 0.984 76 E HN 0.135 nan 8.360 nan 0.000 0.427 77 P HA 0.034 nan 4.420 nan 0.000 0.262 77 P C -0.335 177.040 177.300 0.124 0.000 1.182 77 P CA 0.129 63.347 63.100 0.197 0.000 0.761 77 P CB 0.221 32.081 31.700 0.267 0.000 0.795 78 I N 2.426 122.966 120.570 -0.050 0.000 2.677 78 I HA 0.311 4.478 4.170 -0.004 0.000 0.305 78 I C 1.596 177.308 176.117 -0.676 0.000 0.988 78 I CA -0.265 60.910 61.300 -0.208 0.000 1.260 78 I CB 1.233 39.162 38.000 -0.118 0.000 1.410 78 I HN 0.462 nan 8.210 nan 0.000 0.523 79 A N 5.010 127.343 122.820 -0.812 0.000 1.894 79 A HA -0.317 4.000 4.320 -0.004 0.000 0.220 79 A C 2.115 179.234 177.584 -0.775 0.000 1.237 79 A CA 2.628 54.001 52.037 -1.107 0.000 0.660 79 A CB -1.607 17.130 19.000 -0.438 0.000 0.835 79 A HN 0.988 nan 8.150 nan 0.000 0.461 80 A N -1.313 121.258 122.820 -0.415 0.000 2.285 80 A HA -0.103 4.214 4.320 -0.004 0.000 0.214 80 A C 1.680 179.093 177.584 -0.285 0.000 1.188 80 A CA 1.744 53.619 52.037 -0.270 0.000 0.707 80 A CB -0.462 18.431 19.000 -0.177 0.000 0.771 80 A HN 0.731 nan 8.150 nan 0.000 0.488 81 E N -2.372 117.601 120.200 -0.377 0.000 2.514 81 E HA 0.060 4.408 4.350 -0.004 0.000 0.215 81 E C 0.831 177.228 176.600 -0.340 0.000 0.946 81 E CA -0.213 55.945 56.400 -0.404 0.000 1.038 81 E CB 0.090 29.591 29.700 -0.331 0.000 1.069 81 E HN 0.630 nan 8.360 nan 0.000 0.503 82 Y N 0.785 120.943 120.300 -0.237 0.000 2.151 82 Y HA -0.152 4.397 4.550 -0.003 0.000 0.284 82 Y C 2.515 178.294 175.900 -0.201 0.000 1.166 82 Y CA 1.387 59.376 58.100 -0.187 0.000 1.163 82 Y CB -1.278 37.116 38.460 -0.111 0.000 0.974 82 Y HN 0.108 nan 8.280 nan 0.000 0.511 83 G N -0.598 108.175 108.800 -0.045 0.000 2.501 83 G HA2 -0.251 3.706 3.960 -0.004 0.000 0.220 83 G HA3 -0.251 3.706 3.960 -0.004 0.000 0.220 83 G C 1.815 176.617 174.900 -0.163 0.000 1.114 83 G CA 0.642 45.687 45.100 -0.091 0.000 0.757 83 G HN 0.336 nan 8.290 nan 0.000 0.559 84 R N -1.136 119.159 120.500 -0.341 0.000 2.280 84 R HA 0.207 4.545 4.340 -0.004 0.000 0.195 84 R C 0.068 176.221 176.300 -0.245 0.000 0.935 84 R CA -0.497 55.332 56.100 -0.451 0.000 1.033 84 R CB 0.015 29.625 30.300 -1.151 0.000 0.964 84 R HN 0.146 nan 8.270 nan 0.000 0.489 85 L N 1.831 122.940 121.223 -0.190 0.000 2.490 85 L HA 0.064 4.401 4.340 -0.004 0.000 0.274 85 L C 0.583 177.496 176.870 0.073 0.000 1.201 85 L CA 1.092 55.947 54.840 0.023 0.000 0.869 85 L CB 0.069 42.134 42.059 0.010 0.000 1.123 85 L HN 0.129 nan 8.230 nan 0.000 0.484 86 R N 1.538 122.116 120.500 0.129 0.000 2.930 86 R HA 0.296 4.633 4.340 -0.004 0.000 0.257 86 R C 0.810 177.186 176.300 0.127 0.000 1.107 86 R CA -0.877 55.298 56.100 0.126 0.000 0.999 86 R CB 1.485 31.870 30.300 0.142 0.000 1.209 86 R HN 0.600 nan 8.270 nan 0.000 0.486 87 H N 0.199 119.297 119.070 0.047 0.000 2.388 87 H HA 0.083 4.636 4.556 -0.004 0.000 0.304 87 H C 0.819 176.186 175.328 0.065 0.000 1.049 87 H CA 1.261 57.332 56.048 0.039 0.000 1.371 87 H CB 0.486 30.263 29.762 0.025 0.000 1.436 87 H HN 0.739 nan 8.280 nan 0.000 0.544 88 G N 1.082 109.905 108.800 0.038 0.000 3.639 88 G HA2 0.103 4.060 3.960 -0.004 0.000 0.279 88 G HA3 0.103 4.060 3.960 -0.004 0.000 0.279 88 G C -0.173 174.744 174.900 0.028 0.000 1.312 88 G CA -0.281 44.830 45.100 0.018 0.000 1.355 88 G HN 0.410 nan 8.290 nan 0.000 0.595 89 Q N 0.526 120.319 119.800 -0.011 0.000 2.321 89 Q HA 0.514 4.851 4.340 -0.004 0.000 0.270 89 Q C -0.998 174.968 176.000 -0.057 0.000 1.032 89 Q CA -0.868 54.935 55.803 0.002 0.000 0.784 89 Q CB 1.644 30.411 28.738 0.048 0.000 1.264 89 Q HN 0.191 nan 8.270 nan 0.000 0.448 90 I N 4.079 124.612 120.570 -0.063 0.000 2.342 90 I HA 0.245 4.412 4.170 -0.004 0.000 0.291 90 I C -0.579 175.489 176.117 -0.082 0.000 1.010 90 I CA -0.655 60.571 61.300 -0.124 0.000 1.308 90 I CB 0.980 38.916 38.000 -0.107 0.000 1.400 90 I HN 0.491 nan 8.210 nan 0.000 0.488 91 L N 7.823 128.997 121.223 -0.082 0.000 2.313 91 L HA 0.581 4.918 4.340 -0.004 0.000 0.283 91 L C -1.489 175.384 176.870 0.006 0.000 1.013 91 L CA -0.145 54.673 54.840 -0.037 0.000 0.816 91 L CB 1.184 43.245 42.059 0.004 0.000 1.236 91 L HN 0.395 nan 8.230 nan 0.000 0.419 92 F N 4.927 124.747 119.950 -0.216 0.000 2.496 92 F HA 0.760 5.285 4.527 -0.003 0.000 0.341 92 F C -0.306 175.141 175.800 -0.588 0.000 1.134 92 F CA -0.221 57.598 58.000 -0.301 0.000 0.968 92 F CB 1.339 40.263 39.000 -0.126 0.000 1.205 92 F HN 0.671 nan 8.300 nan 0.000 0.436 93 T N 4.474 118.460 114.554 -0.946 0.000 2.677 93 T HA 0.430 4.778 4.350 -0.004 0.000 0.305 93 T C -1.432 172.561 174.700 -1.179 0.000 1.569 93 T CA -0.526 60.752 62.100 -1.370 0.000 0.984 93 T CB 0.310 68.892 68.868 -0.477 0.000 1.629 93 T HN 0.147 nan 8.240 nan 0.000 0.494 94 F N 2.379 121.984 119.950 -0.576 0.000 2.504 94 F HA 0.361 4.884 4.527 -0.006 0.000 0.369 94 F C 1.276 176.923 175.800 -0.255 0.000 1.082 94 F CA -0.164 57.663 58.000 -0.288 0.000 1.216 94 F CB 0.600 39.574 39.000 -0.045 0.000 1.108 94 F HN 0.354 nan 8.300 nan 0.000 0.554 95 L N 1.560 122.702 121.223 -0.135 0.000 2.453 95 L HA 0.130 4.468 4.340 -0.004 0.000 0.190 95 L C 0.127 177.002 176.870 0.008 0.000 1.093 95 L CA -0.162 54.643 54.840 -0.058 0.000 0.834 95 L CB -0.271 41.752 42.059 -0.061 0.000 1.090 95 L HN 0.617 nan 8.230 nan 0.000 0.489 96 H N -0.269 118.847 119.070 0.077 0.000 2.672 96 H HA -0.159 4.394 4.556 -0.005 0.000 0.325 96 H C 1.074 176.422 175.328 0.034 0.000 1.158 96 H CA 0.054 56.131 56.048 0.049 0.000 1.134 96 H CB -1.781 28.001 29.762 0.033 0.000 1.553 96 H HN 0.212 nan 8.280 nan 0.000 0.419 97 L N -0.441 120.835 121.223 0.088 0.000 2.083 97 L HA -0.230 4.108 4.340 -0.004 0.000 0.209 97 L C 2.777 179.680 176.870 0.055 0.000 1.083 97 L CA 1.229 56.102 54.840 0.055 0.000 0.752 97 L CB -0.544 41.527 42.059 0.020 0.000 0.899 97 L HN 0.716 nan 8.230 nan 0.000 0.433 98 A N 0.389 123.247 122.820 0.063 0.000 1.971 98 A HA -0.306 4.011 4.320 -0.004 0.000 0.222 98 A C 2.347 179.959 177.584 0.046 0.000 1.182 98 A CA 2.278 54.346 52.037 0.052 0.000 0.649 98 A CB -0.677 18.360 19.000 0.062 0.000 0.818 98 A HN 0.463 nan 8.150 nan 0.000 0.458 99 A N -2.138 120.720 122.820 0.064 0.000 2.218 99 A HA 0.445 4.763 4.320 -0.004 0.000 0.209 99 A C 1.064 178.671 177.584 0.038 0.000 1.168 99 A CA 0.974 53.035 52.037 0.040 0.000 0.804 99 A CB -0.121 18.895 19.000 0.027 0.000 0.834 99 A HN 0.578 nan 8.150 nan 0.000 0.482 100 S N -0.940 114.788 115.700 0.046 0.000 2.775 100 S HA 0.450 4.917 4.470 -0.004 0.000 0.277 100 S C 0.687 175.300 174.600 0.021 0.000 1.156 100 S CA -0.682 57.544 58.200 0.042 0.000 1.081 100 S CB 0.786 64.028 63.200 0.070 0.000 1.054 100 S HN 0.312 nan 8.310 nan 0.000 0.482 101 R N 3.944 124.451 120.500 0.011 0.000 2.080 101 R HA 0.048 4.385 4.340 -0.004 0.000 0.236 101 R C 2.280 178.562 176.300 -0.029 0.000 1.137 101 R CA 2.446 58.542 56.100 -0.007 0.000 0.943 101 R CB -1.289 29.009 30.300 -0.003 0.000 0.846 101 R HN 0.746 nan 8.270 nan 0.000 0.431 102 A N -0.258 122.553 122.820 -0.015 0.000 1.873 102 A HA -0.247 4.071 4.320 -0.004 0.000 0.218 102 A C 2.755 180.219 177.584 -0.200 0.000 1.193 102 A CA 1.935 53.941 52.037 -0.052 0.000 0.629 102 A CB -1.496 17.545 19.000 0.068 0.000 0.826 102 A HN 0.592 nan 8.150 nan 0.000 0.447 103 C N -0.916 118.327 119.300 -0.095 0.000 2.398 103 C HA -0.131 4.327 4.460 -0.004 0.000 0.276 103 C C 3.039 177.930 174.990 -0.165 0.000 1.222 103 C CA 2.075 61.015 59.018 -0.131 0.000 1.746 103 C CB -1.578 26.199 27.740 0.063 0.000 2.039 103 C HN 0.657 nan 8.230 nan 0.000 0.470 104 T N 0.441 114.938 114.554 -0.094 0.000 2.746 104 T HA -0.149 4.198 4.350 -0.004 0.000 0.267 104 T C 1.329 175.961 174.700 -0.112 0.000 1.039 104 T CA 1.892 63.945 62.100 -0.078 0.000 1.142 104 T CB -0.437 68.406 68.868 -0.042 0.000 0.866 104 T HN 0.589 nan 8.240 nan 0.000 0.444 105 D N 1.507 121.824 120.400 -0.137 0.000 2.097 105 D HA -0.043 4.594 4.640 -0.004 0.000 0.195 105 D C 2.481 178.669 176.300 -0.186 0.000 0.989 105 D CA 1.338 55.254 54.000 -0.139 0.000 0.827 105 D CB -0.606 40.119 40.800 -0.125 0.000 0.966 105 D HN 0.389 nan 8.370 nan 0.000 0.456 106 A N 0.948 123.574 122.820 -0.325 0.000 1.927 106 A HA -0.201 4.117 4.320 -0.004 0.000 0.220 106 A C 2.445 179.904 177.584 -0.209 0.000 1.185 106 A CA 1.325 53.127 52.037 -0.391 0.000 0.639 106 A CB -0.902 17.565 19.000 -0.887 0.000 0.820 106 A HN 0.227 nan 8.150 nan 0.000 0.451 107 L N -0.915 120.208 121.223 -0.166 0.000 2.072 107 L HA -0.119 4.218 4.340 -0.004 0.000 0.205 107 L C 2.597 179.425 176.870 -0.070 0.000 1.079 107 L CA 0.839 55.625 54.840 -0.089 0.000 0.752 107 L CB -0.475 41.542 42.059 -0.069 0.000 0.906 107 L HN 0.383 nan 8.230 nan 0.000 0.436 108 L N -0.445 120.732 121.223 -0.077 0.000 1.994 108 L HA -0.257 4.080 4.340 -0.004 0.000 0.208 108 L C 2.091 178.932 176.870 -0.049 0.000 1.071 108 L CA 1.594 56.398 54.840 -0.060 0.000 0.745 108 L CB -0.736 41.287 42.059 -0.060 0.000 0.892 108 L HN 0.242 nan 8.230 nan 0.000 0.431 109 D N 0.133 120.495 120.400 -0.062 0.000 2.160 109 D HA -0.229 4.408 4.640 -0.004 0.000 0.189 109 D C 2.191 178.476 176.300 -0.026 0.000 1.003 109 D CA 2.215 56.184 54.000 -0.052 0.000 0.846 109 D CB 0.013 40.767 40.800 -0.076 0.000 0.949 109 D HN 0.337 nan 8.370 nan 0.000 0.446 110 S N -1.377 114.311 115.700 -0.020 0.000 2.522 110 S HA 0.132 4.600 4.470 -0.004 0.000 0.227 110 S C 1.843 176.496 174.600 0.088 0.000 0.986 110 S CA 0.593 58.805 58.200 0.019 0.000 0.929 110 S CB 0.205 63.409 63.200 0.007 0.000 0.769 110 S HN 0.476 nan 8.310 nan 0.000 0.529 111 G N 1.280 110.120 108.800 0.066 0.000 2.153 111 G HA2 -0.279 3.678 3.960 -0.004 0.000 0.252 111 G HA3 -0.279 3.678 3.960 -0.004 0.000 0.252 111 G C 0.145 175.030 174.900 -0.025 0.000 0.994 111 G CA 0.440 45.611 45.100 0.117 0.000 0.698 111 G HN 0.812 nan 8.290 nan 0.000 0.521 112 T N 0.328 114.862 114.554 -0.033 0.000 2.916 112 T HA 0.465 4.812 4.350 -0.004 0.000 0.303 112 T C 0.893 175.516 174.700 -0.129 0.000 1.025 112 T CA 1.111 63.169 62.100 -0.070 0.000 1.142 112 T CB 0.786 69.648 68.868 -0.010 0.000 0.947 112 T HN 1.002 nan 8.240 nan 0.000 0.544 113 T N 3.306 117.740 114.554 -0.200 0.000 2.728 113 T HA 0.522 4.869 4.350 -0.004 0.000 0.296 113 T C -0.140 174.347 174.700 -0.355 0.000 0.940 113 T CA -0.619 61.263 62.100 -0.364 0.000 1.013 113 T CB -0.074 68.346 68.868 -0.746 0.000 0.912 113 T HN 0.740 nan 8.240 nan 0.000 0.484 114 S N 5.272 120.805 115.700 -0.278 0.000 2.513 114 S HA 0.766 5.233 4.470 -0.004 0.000 0.299 114 S C -0.710 173.787 174.600 -0.172 0.000 1.087 114 S CA -0.932 57.159 58.200 -0.183 0.000 1.012 114 S CB 1.033 64.175 63.200 -0.097 0.000 1.044 114 S HN 0.733 nan 8.310 nan 0.000 0.485 115 I N 2.180 122.684 120.570 -0.111 0.000 2.466 115 I HA 0.575 4.742 4.170 -0.004 0.000 0.289 115 I C 0.045 176.214 176.117 0.086 0.000 1.026 115 I CA -1.047 60.219 61.300 -0.056 0.000 1.078 115 I CB 1.945 39.830 38.000 -0.192 0.000 1.249 115 I HN 0.890 nan 8.210 nan 0.000 0.429 116 A N 4.919 127.761 122.820 0.037 0.000 2.301 116 A HA 0.417 4.734 4.320 -0.004 0.000 0.298 116 A C 0.220 177.837 177.584 0.056 0.000 1.185 116 A CA -0.247 51.777 52.037 -0.022 0.000 0.830 116 A CB 0.247 19.227 19.000 -0.034 0.000 1.112 116 A HN 0.684 nan 8.150 nan 0.000 0.508 117 Y N 1.399 121.592 120.300 -0.178 0.000 2.165 117 Y HA -0.194 4.353 4.550 -0.005 0.000 0.286 117 Y C 2.509 178.351 175.900 -0.095 0.000 1.155 117 Y CA 1.986 59.872 58.100 -0.356 0.000 1.164 117 Y CB -0.195 37.644 38.460 -1.036 0.000 0.978 117 Y HN 0.836 nan 8.280 nan 0.000 0.513 118 E N -0.072 120.270 120.200 0.238 0.000 2.482 118 E HA -0.077 4.270 4.350 -0.004 0.000 0.196 118 E C 1.038 177.714 176.600 0.126 0.000 1.047 118 E CA 1.447 58.002 56.400 0.258 0.000 0.869 118 E CB -0.727 29.131 29.700 0.263 0.000 0.836 118 E HN 0.538 nan 8.360 nan 0.000 0.520 119 T N -2.021 112.581 114.554 0.080 0.000 3.040 119 T HA 0.263 4.611 4.350 -0.004 0.000 0.266 119 T C 0.594 175.313 174.700 0.031 0.000 1.005 119 T CA -0.391 61.740 62.100 0.051 0.000 0.906 119 T CB 0.056 68.947 68.868 0.037 0.000 1.082 119 T HN -0.073 nan 8.240 nan 0.000 0.531 120 V N 2.527 122.453 119.914 0.019 0.000 2.493 120 V HA 0.240 4.358 4.120 -0.004 0.000 0.292 120 V C 0.040 176.115 176.094 -0.031 0.000 1.016 120 V CA 0.367 62.638 62.300 -0.049 0.000 1.097 120 V CB 0.349 32.070 31.823 -0.170 0.000 0.947 120 V HN 0.597 nan 8.190 nan 0.000 0.479 121 Q N 3.355 123.150 119.800 -0.009 0.000 2.271 121 Q HA 0.391 4.728 4.340 -0.004 0.000 0.268 121 Q C -0.270 175.754 176.000 0.041 0.000 1.021 121 Q CA -0.630 55.187 55.803 0.023 0.000 0.802 121 Q CB 2.180 30.937 28.738 0.031 0.000 1.282 121 Q HN 0.876 nan 8.270 nan 0.000 0.431 122 T N -0.152 114.436 114.554 0.057 0.000 2.868 122 T HA 0.384 4.732 4.350 -0.004 0.000 0.292 122 T C 1.382 176.113 174.700 0.052 0.000 1.028 122 T CA 0.086 62.227 62.100 0.069 0.000 1.059 122 T CB 1.266 70.180 68.868 0.078 0.000 0.991 122 T HN 0.683 nan 8.240 nan 0.000 0.531 123 A N 1.741 124.591 122.820 0.049 0.000 1.958 123 A HA -0.184 4.133 4.320 -0.004 0.000 0.221 123 A C 1.951 179.555 177.584 0.033 0.000 1.178 123 A CA 1.908 53.967 52.037 0.037 0.000 0.642 123 A CB -1.004 18.015 19.000 0.033 0.000 0.816 123 A HN 1.005 nan 8.150 nan 0.000 0.453 124 D N -1.883 118.537 120.400 0.035 0.000 2.352 124 D HA 0.209 4.846 4.640 -0.004 0.000 0.232 124 D C 1.165 177.485 176.300 0.032 0.000 1.055 124 D CA 0.980 54.999 54.000 0.031 0.000 0.891 124 D CB -0.536 40.281 40.800 0.029 0.000 0.897 124 D HN 0.852 nan 8.370 nan 0.000 0.529 125 G N 0.289 109.111 108.800 0.036 0.000 2.176 125 G HA2 -0.231 3.727 3.960 -0.004 0.000 0.253 125 G HA3 -0.231 3.727 3.960 -0.004 0.000 0.253 125 G C 0.538 175.462 174.900 0.040 0.000 0.979 125 G CA 0.160 45.281 45.100 0.036 0.000 0.641 125 G HN 0.809 nan 8.290 nan 0.000 0.530 126 A N -0.073 122.773 122.820 0.043 0.000 2.445 126 A HA 0.663 4.980 4.320 -0.004 0.000 0.242 126 A C 0.604 178.219 177.584 0.052 0.000 1.075 126 A CA 0.252 52.318 52.037 0.048 0.000 0.777 126 A CB 0.340 19.370 19.000 0.050 0.000 1.013 126 A HN 0.893 nan 8.150 nan 0.000 0.493 127 L N 3.877 125.134 121.223 0.056 0.000 2.417 127 L HA 0.259 4.597 4.340 -0.004 0.000 0.258 127 L C -1.405 175.503 176.870 0.063 0.000 1.088 127 L CA -1.431 53.444 54.840 0.059 0.000 0.975 127 L CB 1.318 43.419 42.059 0.071 0.000 1.341 127 L HN 0.618 nan 8.230 nan 0.000 0.431 128 P HA -0.109 nan 4.420 nan 0.000 0.225 128 P C 1.216 178.549 177.300 0.055 0.000 1.148 128 P CA 1.032 64.177 63.100 0.075 0.000 0.779 128 P CB 0.389 32.166 31.700 0.128 0.000 0.780 129 L N -1.947 119.286 121.223 0.015 0.000 2.513 129 L HA 0.143 4.480 4.340 -0.004 0.000 0.222 129 L C 2.500 179.435 176.870 0.109 0.000 1.096 129 L CA 0.159 54.973 54.840 -0.043 0.000 0.857 129 L CB -0.449 41.452 42.059 -0.262 0.000 1.026 129 L HN -0.091 nan 8.230 nan 0.000 0.469 130 L N 0.047 121.372 121.223 0.169 0.000 2.209 130 L HA 0.004 4.342 4.340 -0.004 0.000 0.207 130 L C 2.785 179.734 176.870 0.131 0.000 1.094 130 L CA 0.891 55.857 54.840 0.209 0.000 0.790 130 L CB -0.195 41.968 42.059 0.173 0.000 0.932 130 L HN 0.272 nan 8.230 nan 0.000 0.447 131 A N 1.351 124.231 122.820 0.100 0.000 1.884 131 A HA -0.196 4.121 4.320 -0.004 0.000 0.219 131 A C -0.316 177.321 177.584 0.087 0.000 1.197 131 A CA 2.057 54.145 52.037 0.085 0.000 0.637 131 A CB -1.951 17.094 19.000 0.075 0.000 0.827 131 A HN 0.338 nan 8.150 nan 0.000 0.450 132 P HA -0.131 nan 4.420 nan 0.000 0.218 132 P C 1.515 178.870 177.300 0.092 0.000 1.149 132 P CA 1.064 64.216 63.100 0.085 0.000 0.817 132 P CB -0.137 31.608 31.700 0.075 0.000 0.785 133 M N -1.058 118.606 119.600 0.107 0.000 2.229 133 M HA -0.045 4.433 4.480 -0.004 0.000 0.264 133 M C 1.964 178.303 176.300 0.064 0.000 1.063 133 M CA 1.542 56.898 55.300 0.092 0.000 1.114 133 M CB -1.790 30.864 32.600 0.091 0.000 1.387 133 M HN -0.103 nan 8.290 nan 0.000 0.420 134 S N 0.269 116.008 115.700 0.065 0.000 2.387 134 S HA -0.098 4.370 4.470 -0.004 0.000 0.226 134 S C 1.804 176.442 174.600 0.063 0.000 1.026 134 S CA 0.890 59.123 58.200 0.056 0.000 0.972 134 S CB -0.099 63.137 63.200 0.060 0.000 0.814 134 S HN 0.497 nan 8.310 nan 0.000 0.477 135 E N 0.662 120.908 120.200 0.078 0.000 2.070 135 E HA -0.144 4.203 4.350 -0.004 0.000 0.197 135 E C 2.082 178.717 176.600 0.058 0.000 1.004 135 E CA 1.432 57.880 56.400 0.081 0.000 0.805 135 E CB -0.234 29.521 29.700 0.090 0.000 0.744 135 E HN 0.237 nan 8.360 nan 0.000 0.451 136 V N 1.110 121.060 119.914 0.061 0.000 2.295 136 V HA -0.283 3.834 4.120 -0.004 0.000 0.246 136 V C 2.279 178.400 176.094 0.044 0.000 1.049 136 V CA 1.894 64.227 62.300 0.055 0.000 1.024 136 V CB -0.728 31.137 31.823 0.070 0.000 0.648 136 V HN 0.353 nan 8.190 nan 0.000 0.447 137 A N 0.378 123.224 122.820 0.044 0.000 1.933 137 A HA -0.075 4.243 4.320 -0.004 0.000 0.218 137 A C 2.399 179.993 177.584 0.016 0.000 1.175 137 A CA 1.927 53.984 52.037 0.034 0.000 0.628 137 A CB -1.184 17.831 19.000 0.026 0.000 0.814 137 A HN 0.530 nan 8.150 nan 0.000 0.444 138 G N -0.423 108.385 108.800 0.014 0.000 2.433 138 G HA2 -0.220 3.737 3.960 -0.004 0.000 0.216 138 G HA3 -0.220 3.737 3.960 -0.004 0.000 0.216 138 G C 1.775 176.660 174.900 -0.024 0.000 1.186 138 G CA 0.865 45.962 45.100 -0.004 0.000 0.779 138 G HN 0.564 nan 8.290 nan 0.000 0.543 139 R N -0.235 120.255 120.500 -0.017 0.000 2.073 139 R HA 0.093 4.430 4.340 -0.004 0.000 0.234 139 R C 2.660 178.945 176.300 -0.026 0.000 1.134 139 R CA 0.852 56.935 56.100 -0.029 0.000 0.952 139 R CB -0.604 29.687 30.300 -0.015 0.000 0.850 139 R HN 0.295 nan 8.270 nan 0.000 0.433 140 L N 0.475 121.694 121.223 -0.008 0.000 2.042 140 L HA -0.218 4.119 4.340 -0.004 0.000 0.210 140 L C 2.697 179.542 176.870 -0.042 0.000 1.076 140 L CA 1.273 56.108 54.840 -0.008 0.000 0.749 140 L CB -0.572 41.504 42.059 0.028 0.000 0.893 140 L HN 0.283 nan 8.230 nan 0.000 0.432 141 A N -0.140 122.652 122.820 -0.047 0.000 1.917 141 A HA -0.277 4.040 4.320 -0.004 0.000 0.219 141 A C 2.485 180.011 177.584 -0.097 0.000 1.182 141 A CA 2.024 54.010 52.037 -0.085 0.000 0.633 141 A CB -0.785 18.181 19.000 -0.057 0.000 0.819 141 A HN 0.468 nan 8.150 nan 0.000 0.448 142 A N -0.970 121.807 122.820 -0.072 0.000 1.902 142 A HA -0.211 4.107 4.320 -0.004 0.000 0.217 142 A C 2.128 179.678 177.584 -0.057 0.000 1.181 142 A CA 1.701 53.697 52.037 -0.068 0.000 0.623 142 A CB -0.572 18.386 19.000 -0.070 0.000 0.818 142 A HN 0.671 nan 8.150 nan 0.000 0.443 143 Q N -0.407 119.361 119.800 -0.053 0.000 2.050 143 Q HA -0.149 4.188 4.340 -0.004 0.000 0.202 143 Q C 2.289 178.271 176.000 -0.030 0.000 0.980 143 Q CA 2.216 57.997 55.803 -0.036 0.000 0.840 143 Q CB -0.557 28.158 28.738 -0.038 0.000 0.898 143 Q HN 0.762 nan 8.270 nan 0.000 0.424 144 V N -2.134 117.728 119.914 -0.087 0.000 2.358 144 V HA -0.035 4.082 4.120 -0.004 0.000 0.246 144 V C 2.028 178.106 176.094 -0.027 0.000 1.047 144 V CA 2.023 64.257 62.300 -0.109 0.000 1.035 144 V CB -1.453 30.115 31.823 -0.425 0.000 0.658 144 V HN 0.343 nan 8.190 nan 0.000 0.452 145 G N 0.218 108.954 108.800 -0.106 0.000 2.440 145 G HA2 -0.218 3.739 3.960 -0.004 0.000 0.218 145 G HA3 -0.218 3.739 3.960 -0.004 0.000 0.218 145 G C 1.771 176.682 174.900 0.019 0.000 1.154 145 G CA 1.560 46.634 45.100 -0.044 0.000 0.767 145 G HN 0.949 nan 8.290 nan 0.000 0.552 146 A N -0.128 122.700 122.820 0.013 0.000 1.883 146 A HA -0.073 4.245 4.320 -0.004 0.000 0.217 146 A C 2.248 179.857 177.584 0.042 0.000 1.186 146 A CA 1.805 53.853 52.037 0.019 0.000 0.624 146 A CB -0.721 18.287 19.000 0.013 0.000 0.822 146 A HN 0.466 nan 8.150 nan 0.000 0.444 147 Y N 0.129 120.381 120.300 -0.080 0.000 2.145 147 Y HA -0.207 4.341 4.550 -0.003 0.000 0.286 147 Y C 2.343 178.137 175.900 -0.177 0.000 1.145 147 Y CA 2.172 60.182 58.100 -0.151 0.000 1.148 147 Y CB -0.260 38.063 38.460 -0.228 0.000 0.981 147 Y HN 0.495 nan 8.280 nan 0.000 0.507 148 H N -0.905 118.223 119.070 0.096 0.000 2.556 148 H HA 0.001 4.554 4.556 -0.005 0.000 0.268 148 H C 1.488 176.804 175.328 -0.019 0.000 0.996 148 H CA 0.466 56.542 56.048 0.047 0.000 1.157 148 H CB 0.311 30.154 29.762 0.134 0.000 1.355 148 H HN 0.291 nan 8.280 nan 0.000 0.597 149 L N 0.473 121.710 121.223 0.023 0.000 2.558 149 L HA 0.122 4.459 4.340 -0.004 0.000 0.225 149 L C 0.770 177.608 176.870 -0.053 0.000 1.128 149 L CA 0.469 55.306 54.840 -0.005 0.000 0.868 149 L CB -0.356 41.696 42.059 -0.011 0.000 1.006 149 L HN 0.092 nan 8.230 nan 0.000 0.454 150 M N -0.774 118.751 119.600 -0.124 0.000 2.245 150 M HA 0.033 4.510 4.480 -0.004 0.000 0.344 150 M C 1.548 177.789 176.300 -0.100 0.000 1.170 150 M CA 0.185 55.394 55.300 -0.153 0.000 1.135 150 M CB 0.684 33.107 32.600 -0.295 0.000 1.574 150 M HN 0.015 nan 8.290 nan 0.000 0.452 151 R N 1.015 121.472 120.500 -0.072 0.000 2.120 151 R HA -0.095 4.243 4.340 -0.004 0.000 0.234 151 R C 1.615 177.891 176.300 -0.039 0.000 1.123 151 R CA 1.553 57.628 56.100 -0.040 0.000 0.975 151 R CB -0.275 30.008 30.300 -0.029 0.000 0.866 151 R HN 0.783 nan 8.270 nan 0.000 0.446 152 T N 1.100 115.615 114.554 -0.066 0.000 2.918 152 T HA -0.118 4.229 4.350 -0.004 0.000 0.271 152 T C 1.208 175.878 174.700 -0.050 0.000 1.104 152 T CA 1.136 63.198 62.100 -0.063 0.000 1.114 152 T CB 0.003 68.810 68.868 -0.102 0.000 0.855 152 T HN 0.240 nan 8.240 nan 0.000 0.518 153 Q N -0.889 118.876 119.800 -0.057 0.000 2.194 153 Q HA 0.350 4.687 4.340 -0.004 0.000 0.214 153 Q C 1.586 177.637 176.000 0.085 0.000 0.838 153 Q CA 0.508 56.324 55.803 0.022 0.000 0.972 153 Q CB 0.956 29.685 28.738 -0.016 0.000 1.131 153 Q HN 0.560 nan 8.270 nan 0.000 0.498 154 G N 0.133 108.959 108.800 0.043 0.000 2.194 154 G HA2 -0.224 3.733 3.960 -0.004 0.000 0.236 154 G HA3 -0.224 3.733 3.960 -0.004 0.000 0.236 154 G C 0.537 175.463 174.900 0.043 0.000 0.987 154 G CA -0.140 44.991 45.100 0.052 0.000 0.635 154 G HN 0.569 nan 8.290 nan 0.000 0.520 155 G N -0.348 108.472 108.800 0.034 0.000 2.580 155 G HA2 0.536 4.493 3.960 -0.004 0.000 0.278 155 G HA3 0.536 4.493 3.960 -0.004 0.000 0.278 155 G C 0.971 175.874 174.900 0.005 0.000 1.212 155 G CA 0.281 45.396 45.100 0.026 0.000 0.939 155 G HN 0.938 nan 8.290 nan 0.000 0.513 156 R N -0.925 119.576 120.500 0.001 0.000 2.285 156 R HA 0.192 4.529 4.340 -0.004 0.000 0.213 156 R C 1.282 177.573 176.300 -0.014 0.000 1.068 156 R CA 0.870 56.967 56.100 -0.005 0.000 1.004 156 R CB -0.173 30.124 30.300 -0.005 0.000 0.873 156 R HN 1.387 nan 8.270 nan 0.000 0.467 157 G N 0.620 109.407 108.800 -0.023 0.000 2.255 157 G HA2 -0.215 3.742 3.960 -0.004 0.000 0.239 157 G HA3 -0.215 3.742 3.960 -0.004 0.000 0.239 157 G C -0.316 174.566 174.900 -0.031 0.000 1.083 157 G CA 0.066 45.147 45.100 -0.033 0.000 0.826 157 G HN 0.512 nan 8.290 nan 0.000 0.493 158 V N -0.390 119.505 119.914 -0.030 0.000 2.555 158 V HA 0.860 4.978 4.120 -0.004 0.000 0.302 158 V C 0.428 176.503 176.094 -0.032 0.000 1.038 158 V CA -1.387 60.897 62.300 -0.027 0.000 0.887 158 V CB 1.694 33.504 31.823 -0.022 0.000 0.991 158 V HN 0.903 nan 8.190 nan 0.000 0.434 159 L N 7.593 128.798 121.223 -0.030 0.000 2.410 159 L HA 0.294 4.631 4.340 -0.004 0.000 0.273 159 L C 1.350 178.204 176.870 -0.027 0.000 1.152 159 L CA 0.382 55.205 54.840 -0.029 0.000 0.855 159 L CB 1.099 43.143 42.059 -0.026 0.000 1.129 159 L HN 0.844 nan 8.230 nan 0.000 0.463 160 M N 3.499 123.082 119.600 -0.027 0.000 2.113 160 M HA -0.175 4.302 4.480 -0.004 0.000 0.255 160 M C 1.500 177.782 176.300 -0.030 0.000 1.073 160 M CA 2.215 57.497 55.300 -0.030 0.000 1.091 160 M CB -1.493 31.088 32.600 -0.032 0.000 1.309 160 M HN 0.850 nan 8.290 nan 0.000 0.407 161 G N -1.143 107.641 108.800 -0.027 0.000 3.189 161 G HA2 0.412 4.369 3.960 -0.004 0.000 0.225 161 G HA3 0.412 4.369 3.960 -0.004 0.000 0.225 161 G C 0.826 175.714 174.900 -0.020 0.000 1.159 161 G CA 0.455 45.540 45.100 -0.026 0.000 0.763 161 G HN 0.804 nan 8.290 nan 0.000 0.549 162 G N -0.752 108.037 108.800 -0.019 0.000 2.633 162 G HA2 0.097 4.055 3.960 -0.004 0.000 0.263 162 G HA3 0.097 4.055 3.960 -0.004 0.000 0.263 162 G C -0.022 174.871 174.900 -0.013 0.000 1.310 162 G CA 0.529 45.620 45.100 -0.015 0.000 0.914 162 G HN 1.527 nan 8.290 nan 0.000 0.569 163 V N -4.512 115.396 119.914 -0.010 0.000 3.159 163 V HA 0.801 4.918 4.120 -0.004 0.000 0.308 163 V C -2.657 173.433 176.094 -0.006 0.000 1.190 163 V CA -1.973 60.322 62.300 -0.009 0.000 1.037 163 V CB 1.619 33.437 31.823 -0.009 0.000 1.060 163 V HN 0.806 nan 8.190 nan 0.000 0.437 164 P HA 0.318 nan 4.420 nan 0.000 0.260 164 P C 0.963 178.261 177.300 -0.003 0.000 1.172 164 P CA 2.222 65.320 63.100 -0.003 0.000 0.760 164 P CB 0.402 32.100 31.700 -0.002 0.000 0.773 165 G N 1.157 109.956 108.800 -0.002 0.000 2.213 165 G HA2 -0.169 3.788 3.960 -0.004 0.000 0.226 165 G HA3 -0.169 3.788 3.960 -0.004 0.000 0.226 165 G C -0.087 174.812 174.900 -0.003 0.000 0.992 165 G CA -0.173 44.925 45.100 -0.002 0.000 0.632 165 G HN 0.569 nan 8.290 nan 0.000 0.511 166 V N 0.600 120.512 119.914 -0.004 0.000 2.789 166 V HA 0.641 4.759 4.120 -0.004 0.000 0.311 166 V C 0.112 176.203 176.094 -0.006 0.000 1.073 166 V CA -1.043 61.254 62.300 -0.005 0.000 0.921 166 V CB 1.948 33.767 31.823 -0.007 0.000 1.009 166 V HN 0.295 nan 8.190 nan 0.000 0.426 167 E N 6.220 126.417 120.200 -0.005 0.000 2.452 167 E HA 0.202 4.549 4.350 -0.004 0.000 0.261 167 E C -2.199 174.396 176.600 -0.009 0.000 0.987 167 E CA -0.934 55.463 56.400 -0.005 0.000 0.926 167 E CB 0.622 30.320 29.700 -0.005 0.000 0.934 167 E HN 0.410 nan 8.360 nan 0.000 0.452 168 P HA 0.176 nan 4.420 nan 0.000 0.277 168 P C -1.035 176.255 177.300 -0.017 0.000 1.271 168 P CA -0.546 62.544 63.100 -0.016 0.000 0.795 168 P CB 0.523 32.211 31.700 -0.019 0.000 1.101 169 A N 0.410 123.216 122.820 -0.023 0.000 2.466 169 A HA 0.127 4.445 4.320 -0.004 0.000 0.238 169 A C 0.288 177.857 177.584 -0.025 0.000 1.074 169 A CA 0.155 52.177 52.037 -0.025 0.000 0.774 169 A CB -0.512 18.470 19.000 -0.030 0.000 1.015 169 A HN 0.530 nan 8.150 nan 0.000 0.498 170 D N 1.582 121.969 120.400 -0.023 0.000 2.392 170 D HA 0.455 5.093 4.640 -0.004 0.000 0.228 170 D C -1.186 175.096 176.300 -0.029 0.000 1.074 170 D CA -0.009 53.980 54.000 -0.018 0.000 0.838 170 D CB 1.129 41.922 40.800 -0.011 0.000 1.067 170 D HN 0.119 nan 8.370 nan 0.000 0.511 171 V N 4.310 124.202 119.914 -0.036 0.000 2.448 171 V HA 0.383 4.501 4.120 -0.004 0.000 0.295 171 V C 0.194 176.263 176.094 -0.041 0.000 1.025 171 V CA -0.946 61.326 62.300 -0.046 0.000 0.859 171 V CB 1.725 33.510 31.823 -0.062 0.000 0.988 171 V HN 0.442 nan 8.190 nan 0.000 0.431 172 V N 4.887 124.778 119.914 -0.039 0.000 2.555 172 V HA 0.828 4.946 4.120 -0.004 0.000 0.302 172 V C -0.732 175.348 176.094 -0.023 0.000 1.038 172 V CA -0.408 61.875 62.300 -0.028 0.000 0.887 172 V CB 2.039 33.849 31.823 -0.022 0.000 0.991 172 V HN 0.534 nan 8.190 nan 0.000 0.434 173 V N 6.877 126.783 119.914 -0.014 0.000 2.448 173 V HA 0.512 4.629 4.120 -0.004 0.000 0.295 173 V C -0.026 176.079 176.094 0.018 0.000 1.025 173 V CA -0.383 61.916 62.300 -0.001 0.000 0.859 173 V CB 1.535 33.348 31.823 -0.018 0.000 0.988 173 V HN 0.844 nan 8.190 nan 0.000 0.431 174 I N 4.625 125.218 120.570 0.039 0.000 2.312 174 I HA 0.720 4.887 4.170 -0.004 0.000 0.290 174 I C 0.671 176.812 176.117 0.039 0.000 1.008 174 I CA 0.007 61.333 61.300 0.043 0.000 1.226 174 I CB 1.282 39.328 38.000 0.077 0.000 1.371 174 I HN 0.869 nan 8.210 nan 0.000 0.468 175 G N 4.443 113.261 108.800 0.031 0.000 3.233 175 G HA2 0.141 4.098 3.960 -0.004 0.000 0.686 175 G HA3 0.141 4.098 3.960 -0.004 0.000 0.686 175 G C -0.383 174.548 174.900 0.052 0.000 1.153 175 G CA -0.312 44.809 45.100 0.035 0.000 0.853 175 G HN 0.900 nan 8.290 nan 0.000 0.582 176 A N 1.517 124.374 122.820 0.063 0.000 2.637 176 A HA 0.792 5.109 4.320 -0.004 0.000 0.293 176 A C 1.394 179.041 177.584 0.104 0.000 1.216 176 A CA 1.169 53.263 52.037 0.095 0.000 0.956 176 A CB -0.098 18.959 19.000 0.096 0.000 1.174 176 A HN 2.130 nan 8.150 nan 0.000 0.525 177 G N -0.827 108.025 108.800 0.087 0.000 2.494 177 G HA2 0.334 4.291 3.960 -0.004 0.000 0.270 177 G HA3 0.334 4.291 3.960 -0.004 0.000 0.270 177 G C 1.013 175.989 174.900 0.127 0.000 1.423 177 G CA 0.723 45.873 45.100 0.084 0.000 1.055 177 G HN 0.146 nan 8.290 nan 0.000 0.536 178 T N 0.877 115.499 114.554 0.114 0.000 2.684 178 T HA -0.140 4.207 4.350 -0.004 0.000 0.267 178 T C 2.773 177.574 174.700 0.169 0.000 1.036 178 T CA 2.101 64.296 62.100 0.159 0.000 1.148 178 T CB -0.537 68.401 68.868 0.117 0.000 0.863 178 T HN 0.592 nan 8.240 nan 0.000 0.436 179 A N 1.269 124.151 122.820 0.103 0.000 1.933 179 A HA 0.101 4.418 4.320 -0.004 0.000 0.218 179 A C 2.614 180.233 177.584 0.058 0.000 1.175 179 A CA 1.900 53.978 52.037 0.068 0.000 0.628 179 A CB -1.291 17.731 19.000 0.037 0.000 0.814 179 A HN 0.529 nan 8.150 nan 0.000 0.444 180 G N -1.807 107.039 108.800 0.077 0.000 2.394 180 G HA2 -0.188 3.769 3.960 -0.004 0.000 0.215 180 G HA3 -0.188 3.769 3.960 -0.004 0.000 0.215 180 G C 1.525 176.471 174.900 0.078 0.000 1.165 180 G CA 1.131 46.268 45.100 0.061 0.000 0.784 180 G HN 0.611 nan 8.290 nan 0.000 0.535 181 Y N 1.953 122.281 120.300 0.047 0.000 2.165 181 Y HA -0.145 4.402 4.550 -0.004 0.000 0.286 181 Y C 2.392 178.337 175.900 0.076 0.000 1.155 181 Y CA 2.207 60.355 58.100 0.081 0.000 1.164 181 Y CB -0.520 37.999 38.460 0.098 0.000 0.978 181 Y HN 0.253 nan 8.280 nan 0.000 0.513 182 N N -0.028 118.574 118.700 -0.164 0.000 2.250 182 N HA -0.045 4.692 4.740 -0.004 0.000 0.181 182 N C 1.997 177.390 175.510 -0.195 0.000 1.017 182 N CA 1.149 54.042 53.050 -0.262 0.000 0.866 182 N CB -0.368 38.094 38.487 -0.042 0.000 0.985 182 N HN 0.483 nan 8.380 nan 0.000 0.429 183 A N 0.870 123.622 122.820 -0.113 0.000 1.877 183 A HA -0.011 4.306 4.320 -0.004 0.000 0.216 183 A C 2.263 179.761 177.584 -0.143 0.000 1.186 183 A CA 1.756 53.734 52.037 -0.099 0.000 0.620 183 A CB -1.038 17.927 19.000 -0.058 0.000 0.822 183 A HN 0.325 nan 8.150 nan 0.000 0.443 184 A N -0.281 122.438 122.820 -0.168 0.000 1.933 184 A HA -0.174 4.144 4.320 -0.004 0.000 0.218 184 A C 2.234 179.617 177.584 -0.334 0.000 1.175 184 A CA 1.865 53.768 52.037 -0.224 0.000 0.628 184 A CB -0.486 18.396 19.000 -0.196 0.000 0.814 184 A HN 0.589 nan 8.150 nan 0.000 0.444 185 R N -0.451 119.834 120.500 -0.358 0.000 2.073 185 R HA -0.102 4.235 4.340 -0.004 0.000 0.234 185 R C 1.803 177.990 176.300 -0.188 0.000 1.134 185 R CA 1.842 57.763 56.100 -0.298 0.000 0.952 185 R CB -0.267 29.859 30.300 -0.290 0.000 0.850 185 R HN 0.428 nan 8.270 nan 0.000 0.433 186 I N 1.035 121.509 120.570 -0.161 0.000 2.286 186 I HA -0.099 4.068 4.170 -0.004 0.000 0.245 186 I C 2.571 178.624 176.117 -0.106 0.000 1.104 186 I CA 1.324 62.561 61.300 -0.105 0.000 1.397 186 I CB -1.642 36.309 38.000 -0.083 0.000 1.072 186 I HN 0.291 nan 8.210 nan 0.000 0.417 187 A N 1.348 124.094 122.820 -0.124 0.000 1.892 187 A HA -0.324 3.993 4.320 -0.004 0.000 0.218 187 A C 2.201 179.706 177.584 -0.131 0.000 1.188 187 A CA 2.596 54.563 52.037 -0.116 0.000 0.631 187 A CB -1.205 17.721 19.000 -0.123 0.000 0.822 187 A HN 0.496 nan 8.150 nan 0.000 0.447 188 N N -0.229 118.356 118.700 -0.190 0.000 2.069 188 N HA -0.080 4.658 4.740 -0.004 0.000 0.191 188 N C 1.750 177.187 175.510 -0.122 0.000 1.031 188 N CA 2.047 54.975 53.050 -0.203 0.000 0.852 188 N CB -0.671 37.604 38.487 -0.353 0.000 1.018 188 N HN 0.335 nan 8.380 nan 0.000 0.423 189 G N -0.081 108.663 108.800 -0.094 0.000 2.462 189 G HA2 -0.212 3.746 3.960 -0.004 0.000 0.220 189 G HA3 -0.212 3.746 3.960 -0.004 0.000 0.220 189 G C 1.297 176.172 174.900 -0.041 0.000 1.121 189 G CA 0.730 45.803 45.100 -0.045 0.000 0.758 189 G HN 0.358 nan 8.290 nan 0.000 0.559 190 M N 0.033 119.601 119.600 -0.054 0.000 2.561 190 M HA 0.226 4.703 4.480 -0.004 0.000 0.238 190 M C 1.799 178.075 176.300 -0.041 0.000 1.131 190 M CA 0.771 56.046 55.300 -0.041 0.000 1.046 190 M CB 0.495 33.070 32.600 -0.042 0.000 1.532 190 M HN 0.375 nan 8.290 nan 0.000 0.497 191 G N 0.699 109.468 108.800 -0.051 0.000 2.163 191 G HA2 -0.149 3.809 3.960 -0.004 0.000 0.213 191 G HA3 -0.149 3.809 3.960 -0.004 0.000 0.213 191 G C 0.141 175.009 174.900 -0.052 0.000 0.991 191 G CA -0.053 45.020 45.100 -0.045 0.000 0.653 191 G HN 0.648 nan 8.290 nan 0.000 0.518 192 A N 0.145 122.925 122.820 -0.067 0.000 2.351 192 A HA 0.755 5.073 4.320 -0.004 0.000 0.257 192 A C 0.841 178.373 177.584 -0.087 0.000 1.087 192 A CA 1.013 53.010 52.037 -0.067 0.000 0.798 192 A CB 0.589 19.546 19.000 -0.072 0.000 1.033 192 A HN 1.659 nan 8.150 nan 0.000 0.488 193 T N 0.877 115.390 114.554 -0.068 0.000 2.749 193 T HA 0.497 4.844 4.350 -0.004 0.000 0.295 193 T C -0.536 174.103 174.700 -0.101 0.000 0.936 193 T CA -0.387 61.660 62.100 -0.088 0.000 1.060 193 T CB -0.309 68.553 68.868 -0.010 0.000 0.904 193 T HN 0.545 nan 8.240 nan 0.000 0.500 194 V N 5.400 125.201 119.914 -0.188 0.000 2.495 194 V HA 0.541 4.658 4.120 -0.004 0.000 0.298 194 V C 0.320 176.333 176.094 -0.135 0.000 1.031 194 V CA -0.775 61.429 62.300 -0.160 0.000 0.871 194 V CB 2.085 33.780 31.823 -0.213 0.000 0.988 194 V HN 1.051 nan 8.190 nan 0.000 0.432 195 T N 4.008 118.540 114.554 -0.036 0.000 2.812 195 T HA 0.545 4.892 4.350 -0.004 0.000 0.282 195 T C -0.633 174.073 174.700 0.010 0.000 0.990 195 T CA -0.356 61.764 62.100 0.034 0.000 0.960 195 T CB 1.700 70.614 68.868 0.078 0.000 0.948 195 T HN 0.628 nan 8.240 nan 0.000 0.438 196 V N 5.105 125.035 119.914 0.025 0.000 2.513 196 V HA 0.780 4.898 4.120 -0.004 0.000 0.299 196 V C -1.336 174.784 176.094 0.043 0.000 1.035 196 V CA -0.841 61.475 62.300 0.027 0.000 0.889 196 V CB 1.205 33.045 31.823 0.029 0.000 0.988 196 V HN 0.775 nan 8.190 nan 0.000 0.440 197 L N 6.226 127.466 121.223 0.028 0.000 2.329 197 L HA 0.755 5.093 4.340 -0.004 0.000 0.279 197 L C -0.293 176.577 176.870 -0.000 0.000 1.014 197 L CA -0.016 54.831 54.840 0.012 0.000 0.814 197 L CB 1.679 43.734 42.059 -0.005 0.000 1.257 197 L HN 0.808 nan 8.230 nan 0.000 0.424 198 D N 1.041 121.427 120.400 -0.023 0.000 2.622 198 D HA 0.261 4.898 4.640 -0.004 0.000 0.255 198 D C -0.076 176.153 176.300 -0.118 0.000 1.246 198 D CA -0.416 53.563 54.000 -0.036 0.000 0.795 198 D CB 2.120 42.934 40.800 0.024 0.000 1.369 198 D HN 0.370 nan 8.370 nan 0.000 0.425 199 I N -0.188 120.311 120.570 -0.118 0.000 3.728 199 I HA 0.284 4.451 4.170 -0.004 0.000 0.307 199 I C 0.614 176.797 176.117 0.110 0.000 1.276 199 I CA -0.078 61.125 61.300 -0.161 0.000 1.285 199 I CB -0.490 37.423 38.000 -0.144 0.000 1.038 199 I HN 0.189 nan 8.210 nan 0.000 0.445 200 N N 1.397 120.152 118.700 0.092 0.000 2.527 200 N HA 0.365 5.103 4.740 -0.004 0.000 0.236 200 N C 0.924 176.512 175.510 0.129 0.000 0.999 200 N CA -0.277 52.842 53.050 0.115 0.000 0.935 200 N CB 0.577 39.108 38.487 0.073 0.000 1.132 200 N HN 0.185 nan 8.380 nan 0.000 0.511 201 I N 2.029 122.696 120.570 0.162 0.000 2.335 201 I HA -0.280 3.887 4.170 -0.004 0.000 0.251 201 I C 1.383 177.553 176.117 0.088 0.000 1.129 201 I CA 0.907 62.288 61.300 0.134 0.000 1.402 201 I CB -0.102 37.959 38.000 0.102 0.000 1.069 201 I HN 0.622 nan 8.210 nan 0.000 0.424 202 D N 1.115 121.556 120.400 0.070 0.000 2.144 202 D HA -0.165 4.472 4.640 -0.004 0.000 0.199 202 D C 2.151 178.482 176.300 0.052 0.000 0.984 202 D CA 1.199 55.230 54.000 0.051 0.000 0.834 202 D CB -0.117 40.706 40.800 0.039 0.000 0.955 202 D HN 0.389 nan 8.370 nan 0.000 0.465 203 K N 0.278 120.714 120.400 0.060 0.000 2.103 203 K HA -0.001 4.316 4.320 -0.004 0.000 0.204 203 K C 2.348 178.997 176.600 0.082 0.000 1.052 203 K CA 0.326 56.650 56.287 0.061 0.000 0.945 203 K CB 0.006 32.544 32.500 0.062 0.000 0.722 203 K HN 0.180 nan 8.250 nan 0.000 0.443 204 L N 0.456 121.736 121.223 0.093 0.000 2.046 204 L HA -0.158 4.179 4.340 -0.004 0.000 0.208 204 L C 2.584 179.514 176.870 0.100 0.000 1.077 204 L CA 1.185 56.089 54.840 0.107 0.000 0.747 204 L CB -0.423 41.707 42.059 0.118 0.000 0.896 204 L HN 0.178 nan 8.230 nan 0.000 0.432 205 R N -0.095 120.452 120.500 0.079 0.000 2.091 205 R HA -0.207 4.131 4.340 -0.004 0.000 0.238 205 R C 2.373 178.708 176.300 0.058 0.000 1.136 205 R CA 1.625 57.763 56.100 0.064 0.000 0.959 205 R CB -0.221 30.107 30.300 0.046 0.000 0.856 205 R HN 0.440 nan 8.270 nan 0.000 0.437 206 Q N -0.022 119.807 119.800 0.048 0.000 2.096 206 Q HA -0.180 4.157 4.340 -0.004 0.000 0.204 206 Q C 1.987 178.028 176.000 0.068 0.000 0.982 206 Q CA 1.247 57.066 55.803 0.027 0.000 0.850 206 Q CB -0.077 28.656 28.738 -0.007 0.000 0.901 206 Q HN 0.144 nan 8.270 nan 0.000 0.422 207 L N 0.731 122.038 121.223 0.140 0.000 2.083 207 L HA -0.188 4.150 4.340 -0.004 0.000 0.209 207 L C 1.805 178.852 176.870 0.295 0.000 1.083 207 L CA 1.922 56.928 54.840 0.277 0.000 0.752 207 L CB -0.649 41.570 42.059 0.267 0.000 0.899 207 L HN 0.242 nan 8.230 nan 0.000 0.433 208 D N -1.165 119.345 120.400 0.183 0.000 2.183 208 D HA -0.114 4.523 4.640 -0.004 0.000 0.203 208 D C 2.119 178.494 176.300 0.126 0.000 0.969 208 D CA 1.117 55.214 54.000 0.162 0.000 0.842 208 D CB 0.229 41.099 40.800 0.116 0.000 0.957 208 D HN 0.259 nan 8.370 nan 0.000 0.484 209 A N 0.194 123.059 122.820 0.075 0.000 1.930 209 A HA -0.072 4.245 4.320 -0.004 0.000 0.215 209 A C 2.134 179.705 177.584 -0.022 0.000 1.176 209 A CA 1.420 53.472 52.037 0.025 0.000 0.632 209 A CB -0.690 18.311 19.000 0.001 0.000 0.819 209 A HN 0.366 nan 8.150 nan 0.000 0.445 210 E N -1.306 118.850 120.200 -0.073 0.000 2.150 210 E HA -0.114 4.233 4.350 -0.004 0.000 0.193 210 E C 0.464 176.786 176.600 -0.464 0.000 0.985 210 E CA 0.977 57.187 56.400 -0.318 0.000 0.814 210 E CB -0.127 29.302 29.700 -0.452 0.000 0.752 210 E HN 0.625 nan 8.360 nan 0.000 0.466 211 F N -0.534 119.448 119.950 0.054 0.000 2.708 211 F HA 0.241 4.765 4.527 -0.005 0.000 0.300 211 F C 1.140 176.957 175.800 0.028 0.000 1.118 211 F CA -0.659 57.363 58.000 0.038 0.000 1.307 211 F CB -0.083 38.934 39.000 0.028 0.000 0.986 211 F HN 0.085 nan 8.300 nan 0.000 0.522 212 C N 0.879 120.259 119.300 0.133 0.000 0.205 212 C HA -0.364 4.093 4.460 -0.004 0.000 0.018 212 C C 2.924 177.995 174.990 0.136 0.000 0.178 212 C CA 1.391 60.474 59.018 0.108 0.000 0.501 212 C CB -1.120 26.664 27.740 0.073 0.000 3.212 212 C HN 0.707 nan 8.230 nan 0.000 1.118 213 G N -0.454 108.415 108.800 0.116 0.000 2.534 213 G HA2 -0.122 3.835 3.960 -0.004 0.000 0.217 213 G HA3 -0.122 3.835 3.960 -0.004 0.000 0.217 213 G C 1.434 176.405 174.900 0.117 0.000 1.128 213 G CA 1.136 46.312 45.100 0.128 0.000 0.784 213 G HN 0.803 nan 8.290 nan 0.000 0.542 214 R N -0.328 120.230 120.500 0.096 0.000 2.070 214 R HA 0.079 4.416 4.340 -0.004 0.000 0.233 214 R C 0.688 176.858 176.300 -0.215 0.000 1.137 214 R CA 0.661 56.751 56.100 -0.017 0.000 0.945 214 R CB -0.195 30.127 30.300 0.037 0.000 0.845 214 R HN 0.258 nan 8.270 nan 0.000 0.430 215 I N 2.412 122.874 120.570 -0.180 0.000 2.322 215 I HA 0.070 4.237 4.170 -0.004 0.000 0.292 215 I C -0.269 175.772 176.117 -0.127 0.000 1.060 215 I CA -0.598 60.523 61.300 -0.299 0.000 1.309 215 I CB 0.861 38.621 38.000 -0.399 0.000 1.415 215 I HN 0.239 nan 8.210 nan 0.000 0.492 216 H N 4.334 123.393 119.070 -0.019 0.000 2.790 216 H HA 0.209 4.763 4.556 -0.004 0.000 0.358 216 H C 0.342 175.684 175.328 0.024 0.000 1.103 216 H CA -0.174 55.881 56.048 0.011 0.000 1.426 216 H CB 0.655 30.420 29.762 0.005 0.000 1.424 216 H HN 0.535 nan 8.280 nan 0.000 0.599 217 T N 0.666 115.330 114.554 0.182 0.000 2.861 217 T HA 0.745 5.092 4.350 -0.004 0.000 0.287 217 T C 0.029 174.801 174.700 0.121 0.000 1.003 217 T CA -1.155 61.023 62.100 0.130 0.000 0.977 217 T CB 2.129 71.071 68.868 0.124 0.000 0.996 217 T HN 0.499 nan 8.240 nan 0.000 0.448 218 R N 1.054 121.619 120.500 0.109 0.000 2.574 218 R HA 0.408 4.745 4.340 -0.004 0.000 0.288 218 R C -1.562 174.820 176.300 0.137 0.000 1.004 218 R CA -0.889 55.282 56.100 0.118 0.000 0.895 218 R CB 1.717 32.072 30.300 0.092 0.000 1.191 218 R HN 0.762 nan 8.270 nan 0.000 0.444 219 Y N 1.748 122.078 120.300 0.049 0.000 2.620 219 Y HA -0.040 4.508 4.550 -0.004 0.000 0.330 219 Y C 0.648 176.580 175.900 0.053 0.000 1.186 219 Y CA 0.832 58.961 58.100 0.048 0.000 1.467 219 Y CB 0.989 39.474 38.460 0.041 0.000 1.262 219 Y HN 0.493 nan 8.280 nan 0.000 0.550 220 S N 5.020 120.373 115.700 -0.578 0.000 3.697 220 S HA 0.128 4.595 4.470 -0.004 0.000 0.207 220 S C -0.275 174.115 174.600 -0.350 0.000 1.459 220 S CA -0.239 57.745 58.200 -0.360 0.000 1.122 220 S CB -1.416 61.629 63.200 -0.260 0.000 1.311 220 S HN 0.713 nan 8.310 nan 0.000 0.487 221 S N 1.182 116.775 115.700 -0.177 0.000 2.592 221 S HA 0.556 5.024 4.470 -0.004 0.000 0.271 221 S C 1.561 176.193 174.600 0.054 0.000 1.326 221 S CA -0.298 57.907 58.200 0.009 0.000 1.024 221 S CB 1.294 64.603 63.200 0.181 0.000 0.921 221 S HN 0.515 nan 8.310 nan 0.000 0.527 222 A N 1.131 123.995 122.820 0.073 0.000 1.978 222 A HA -0.091 4.226 4.320 -0.004 0.000 0.220 222 A C 1.842 179.482 177.584 0.093 0.000 1.170 222 A CA 1.628 53.705 52.037 0.067 0.000 0.636 222 A CB -1.339 17.702 19.000 0.067 0.000 0.810 222 A HN 1.011 nan 8.150 nan 0.000 0.448 223 Y N 0.169 120.476 120.300 0.011 0.000 2.181 223 Y HA -0.189 4.358 4.550 -0.004 0.000 0.288 223 Y C 2.395 178.300 175.900 0.008 0.000 1.146 223 Y CA 2.322 60.428 58.100 0.011 0.000 1.164 223 Y CB -0.092 38.382 38.460 0.023 0.000 0.982 223 Y HN 0.409 nan 8.280 nan 0.000 0.515 224 E N -0.182 120.132 120.200 0.190 0.000 2.076 224 E HA -0.127 4.221 4.350 -0.004 0.000 0.190 224 E C 1.993 178.603 176.600 0.016 0.000 0.979 224 E CA 1.001 57.471 56.400 0.116 0.000 0.807 224 E CB -0.534 29.260 29.700 0.157 0.000 0.761 224 E HN 0.422 nan 8.360 nan 0.000 0.454 225 L N 1.345 122.573 121.223 0.007 0.000 2.017 225 L HA -0.140 4.198 4.340 -0.004 0.000 0.208 225 L C 1.604 178.447 176.870 -0.045 0.000 1.073 225 L CA 2.028 56.857 54.840 -0.018 0.000 0.745 225 L CB -1.021 41.031 42.059 -0.013 0.000 0.894 225 L HN 0.145 nan 8.230 nan 0.000 0.432 226 E N -0.041 120.119 120.200 -0.067 0.000 2.058 226 E HA -0.179 4.168 4.350 -0.004 0.000 0.194 226 E C 2.119 178.645 176.600 -0.123 0.000 0.997 226 E CA 1.144 57.485 56.400 -0.099 0.000 0.801 226 E CB -0.629 28.991 29.700 -0.132 0.000 0.746 226 E HN 0.701 nan 8.360 nan 0.000 0.450 227 G N 1.195 109.898 108.800 -0.162 0.000 2.440 227 G HA2 -0.278 3.679 3.960 -0.004 0.000 0.218 227 G HA3 -0.278 3.679 3.960 -0.004 0.000 0.218 227 G C 1.688 176.542 174.900 -0.077 0.000 1.154 227 G CA 1.021 46.037 45.100 -0.140 0.000 0.767 227 G HN 0.359 nan 8.290 nan 0.000 0.552 228 A N 0.103 122.890 122.820 -0.053 0.000 1.855 228 A HA 0.089 4.406 4.320 -0.004 0.000 0.215 228 A C 2.612 180.170 177.584 -0.044 0.000 1.191 228 A CA 1.839 53.856 52.037 -0.033 0.000 0.613 228 A CB -0.795 18.195 19.000 -0.017 0.000 0.829 228 A HN 0.261 nan 8.150 nan 0.000 0.442 229 V N 0.413 120.293 119.914 -0.057 0.000 2.332 229 V HA -0.309 3.808 4.120 -0.004 0.000 0.248 229 V C 2.436 178.493 176.094 -0.062 0.000 1.055 229 V CA 2.425 64.682 62.300 -0.072 0.000 1.038 229 V CB -0.736 31.033 31.823 -0.090 0.000 0.651 229 V HN 0.550 nan 8.190 nan 0.000 0.450 230 K N -0.447 119.921 120.400 -0.055 0.000 2.152 230 K HA -0.123 4.194 4.320 -0.004 0.000 0.206 230 K C 2.187 178.766 176.600 -0.035 0.000 1.048 230 K CA 1.031 57.294 56.287 -0.040 0.000 0.933 230 K CB -0.150 32.320 32.500 -0.051 0.000 0.721 230 K HN 0.329 nan 8.250 nan 0.000 0.447 231 R N 0.122 120.599 120.500 -0.038 0.000 2.300 231 R HA 0.171 4.508 4.340 -0.004 0.000 0.199 231 R C 0.278 176.562 176.300 -0.028 0.000 0.920 231 R CA 0.002 56.085 56.100 -0.029 0.000 1.046 231 R CB 0.458 30.743 30.300 -0.026 0.000 0.984 231 R HN 0.032 nan 8.270 nan 0.000 0.493 232 A N 1.256 124.054 122.820 -0.037 0.000 2.388 232 A HA 0.104 4.421 4.320 -0.004 0.000 0.257 232 A C 0.428 177.989 177.584 -0.039 0.000 1.095 232 A CA -0.314 51.699 52.037 -0.040 0.000 0.791 232 A CB 0.482 19.448 19.000 -0.057 0.000 1.029 232 A HN 0.100 nan 8.150 nan 0.000 0.489 233 D N 0.668 121.047 120.400 -0.035 0.000 2.271 233 D HA 0.091 4.728 4.640 -0.004 0.000 0.206 233 D C 0.094 176.369 176.300 -0.041 0.000 0.967 233 D CA 0.878 54.858 54.000 -0.032 0.000 0.867 233 D CB 0.352 41.136 40.800 -0.026 0.000 0.960 233 D HN 0.371 nan 8.370 nan 0.000 0.509 234 L N 1.142 122.335 121.223 -0.050 0.000 2.464 234 L HA 0.350 4.688 4.340 -0.004 0.000 0.266 234 L C -1.679 175.149 176.870 -0.070 0.000 0.965 234 L CA -0.575 54.231 54.840 -0.057 0.000 0.833 234 L CB 2.771 44.802 42.059 -0.047 0.000 1.296 234 L HN -0.342 nan 8.230 nan 0.000 0.405 235 V N 5.296 125.154 119.914 -0.093 0.000 2.588 235 V HA 0.522 4.639 4.120 -0.004 0.000 0.304 235 V C -0.345 175.736 176.094 -0.021 0.000 1.042 235 V CA -0.411 61.832 62.300 -0.096 0.000 0.877 235 V CB 2.219 33.912 31.823 -0.218 0.000 0.996 235 V HN 0.525 nan 8.190 nan 0.000 0.425 236 I N 3.445 124.036 120.570 0.037 0.000 2.410 236 I HA 0.519 4.687 4.170 -0.004 0.000 0.286 236 I C 0.738 176.946 176.117 0.151 0.000 1.009 236 I CA -0.359 60.992 61.300 0.086 0.000 1.111 236 I CB 1.871 39.877 38.000 0.010 0.000 1.262 236 I HN 0.741 nan 8.210 nan 0.000 0.443 237 G N 4.297 113.244 108.800 0.245 0.000 2.356 237 G HA2 0.508 4.465 3.960 -0.004 0.000 0.300 237 G HA3 0.508 4.465 3.960 -0.004 0.000 0.300 237 G C 0.296 175.165 174.900 -0.051 0.000 1.107 237 G CA -0.158 45.002 45.100 0.101 0.000 0.960 237 G HN 0.796 nan 8.290 nan 0.000 0.418 238 A N 2.884 125.700 122.820 -0.007 0.000 2.605 238 A HA 0.424 4.741 4.320 -0.004 0.000 0.292 238 A C 0.363 177.944 177.584 -0.004 0.000 1.055 238 A CA -0.126 51.903 52.037 -0.013 0.000 0.969 238 A CB 0.588 19.593 19.000 0.009 0.000 1.236 238 A HN 0.590 nan 8.150 nan 0.000 0.534 239 V N 1.637 121.544 119.914 -0.011 0.000 2.341 239 V HA 0.158 4.276 4.120 -0.004 0.000 0.248 239 V C -0.478 175.606 176.094 -0.017 0.000 1.107 239 V CA 0.222 62.520 62.300 -0.003 0.000 1.069 239 V CB -0.074 31.750 31.823 0.002 0.000 1.177 239 V HN 0.381 nan 8.190 nan 0.000 0.492 240 L N 5.716 126.937 121.223 -0.005 0.000 2.314 240 L HA 0.358 4.695 4.340 -0.004 0.000 0.275 240 L C 0.093 176.969 176.870 0.010 0.000 1.068 240 L CA 0.272 55.109 54.840 -0.005 0.000 0.894 240 L CB 1.434 43.493 42.059 0.001 0.000 1.275 240 L HN 0.457 nan 8.230 nan 0.000 0.432 241 V N 6.939 126.858 119.914 0.009 0.000 2.572 241 V HA 0.156 4.273 4.120 -0.004 0.000 0.291 241 V C -0.977 175.132 176.094 0.025 0.000 1.039 241 V CA -0.928 61.383 62.300 0.018 0.000 1.055 241 V CB 1.252 33.085 31.823 0.017 0.000 0.969 241 V HN 0.621 nan 8.190 nan 0.000 0.482 242 P HA -0.161 nan 4.420 nan 0.000 0.222 242 P C 0.844 178.172 177.300 0.046 0.000 1.147 242 P CA 2.277 65.402 63.100 0.040 0.000 0.958 242 P CB 0.065 31.788 31.700 0.040 0.000 0.788 243 G N -4.106 104.720 108.800 0.043 0.000 4.213 243 G HA2 0.491 4.448 3.960 -0.004 0.000 0.274 243 G HA3 0.491 4.448 3.960 -0.004 0.000 0.274 243 G C 0.403 175.328 174.900 0.041 0.000 1.033 243 G CA 0.612 45.743 45.100 0.051 0.000 0.822 243 G HN 0.534 nan 8.290 nan 0.000 0.432 244 A N 0.805 123.644 122.820 0.031 0.000 3.293 244 A HA 0.751 5.068 4.320 -0.004 0.000 0.163 244 A C 1.213 178.808 177.584 0.018 0.000 2.052 244 A CA 0.428 52.479 52.037 0.024 0.000 1.062 244 A CB 0.367 19.380 19.000 0.022 0.000 1.908 244 A HN 0.055 nan 8.150 nan 0.000 0.790 245 K N -1.790 118.617 120.400 0.012 0.000 2.438 245 K HA 0.494 4.811 4.320 -0.004 0.000 0.206 245 K C -0.495 176.104 176.600 -0.003 0.000 1.081 245 K CA 0.740 57.029 56.287 0.004 0.000 1.053 245 K CB 0.894 33.398 32.500 0.007 0.000 0.908 245 K HN 1.484 nan 8.250 nan 0.000 0.556 246 A N 2.459 125.279 122.820 -0.001 0.000 2.389 246 A HA -0.064 4.253 4.320 -0.004 0.000 0.668 246 A C -2.670 174.916 177.584 0.003 0.000 0.196 246 A CA -0.595 51.438 52.037 -0.008 0.000 0.132 246 A CB -1.266 17.715 19.000 -0.032 0.000 3.869 246 A HN 0.148 nan 8.150 nan 0.000 0.534 247 P HA 0.251 nan 4.420 nan 0.000 0.269 247 P C -0.665 176.660 177.300 0.042 0.000 1.215 247 P CA 0.126 63.242 63.100 0.027 0.000 0.780 247 P CB 0.593 32.309 31.700 0.027 0.000 0.898 248 K N 3.179 123.615 120.400 0.059 0.000 2.250 248 K HA 0.225 4.543 4.320 -0.004 0.000 0.285 248 K C 0.845 177.509 176.600 0.108 0.000 1.097 248 K CA -0.293 56.051 56.287 0.096 0.000 0.913 248 K CB 0.523 33.082 32.500 0.098 0.000 1.179 248 K HN 0.483 nan 8.250 nan 0.000 0.462 249 L N 1.346 122.654 121.223 0.141 0.000 2.463 249 L HA 0.094 4.432 4.340 -0.004 0.000 0.219 249 L C 0.375 177.312 176.870 0.113 0.000 1.088 249 L CA 0.178 55.087 54.840 0.115 0.000 0.849 249 L CB 0.558 42.681 42.059 0.105 0.000 1.012 249 L HN 0.132 nan 8.230 nan 0.000 0.468 250 V N 0.257 120.272 119.914 0.168 0.000 2.384 250 V HA 0.292 4.410 4.120 -0.004 0.000 0.287 250 V C 0.188 176.354 176.094 0.120 0.000 1.020 250 V CA -0.689 61.657 62.300 0.077 0.000 0.850 250 V CB 1.530 33.285 31.823 -0.114 0.000 0.987 250 V HN 0.249 nan 8.190 nan 0.000 0.436 251 S N 3.399 119.148 115.700 0.083 0.000 2.646 251 S HA 0.321 4.789 4.470 -0.004 0.000 0.276 251 S C 0.870 175.526 174.600 0.093 0.000 1.222 251 S CA -0.612 57.645 58.200 0.094 0.000 1.014 251 S CB 1.111 64.353 63.200 0.068 0.000 0.991 251 S HN 0.580 nan 8.310 nan 0.000 0.533 252 N N 1.669 120.431 118.700 0.104 0.000 2.149 252 N HA -0.118 4.620 4.740 -0.004 0.000 0.188 252 N C 1.973 177.478 175.510 -0.007 0.000 1.019 252 N CA 1.764 54.878 53.050 0.105 0.000 0.857 252 N CB -0.794 37.777 38.487 0.139 0.000 0.997 252 N HN 0.802 nan 8.380 nan 0.000 0.426 253 S N 0.826 116.516 115.700 -0.016 0.000 2.368 253 S HA -0.059 4.409 4.470 -0.004 0.000 0.225 253 S C 2.053 176.616 174.600 -0.061 0.000 1.030 253 S CA 0.499 58.647 58.200 -0.085 0.000 0.999 253 S CB -0.695 62.513 63.200 0.013 0.000 0.844 253 S HN 0.256 nan 8.310 nan 0.000 0.459 254 L N 1.688 122.934 121.223 0.038 0.000 1.990 254 L HA -0.110 4.228 4.340 -0.004 0.000 0.213 254 L C 2.793 179.659 176.870 -0.005 0.000 1.072 254 L CA 2.162 57.042 54.840 0.067 0.000 0.755 254 L CB -0.585 41.491 42.059 0.029 0.000 0.889 254 L HN 0.440 nan 8.230 nan 0.000 0.432 255 V N -0.485 119.412 119.914 -0.028 0.000 2.568 255 V HA -0.233 3.884 4.120 -0.004 0.000 0.253 255 V C 2.397 178.411 176.094 -0.132 0.000 1.072 255 V CA 1.782 64.069 62.300 -0.022 0.000 1.084 255 V CB -0.593 31.299 31.823 0.115 0.000 0.676 255 V HN 0.458 nan 8.190 nan 0.000 0.469 256 A N -1.013 121.583 122.820 -0.373 0.000 2.121 256 A HA -0.136 4.181 4.320 -0.004 0.000 0.218 256 A C 1.888 179.176 177.584 -0.494 0.000 1.154 256 A CA 1.488 53.147 52.037 -0.630 0.000 0.679 256 A CB -0.758 17.634 19.000 -1.014 0.000 0.795 256 A HN 0.838 nan 8.150 nan 0.000 0.458 257 H N -1.263 117.733 119.070 -0.123 0.000 2.551 257 H HA 0.269 4.822 4.556 -0.004 0.000 0.271 257 H C 0.427 175.716 175.328 -0.064 0.000 0.984 257 H CA -0.022 55.976 56.048 -0.084 0.000 1.164 257 H CB -0.148 29.566 29.762 -0.080 0.000 1.437 257 H HN 0.462 nan 8.280 nan 0.000 0.550 258 M N 1.266 120.871 119.600 0.008 0.000 2.228 258 M HA 0.109 4.586 4.480 -0.004 0.000 0.326 258 M C 0.620 176.919 176.300 -0.002 0.000 1.122 258 M CA 0.042 55.340 55.300 -0.003 0.000 1.161 258 M CB 1.006 33.594 32.600 -0.020 0.000 1.437 258 M HN -0.085 nan 8.290 nan 0.000 0.465 259 K N 2.218 122.614 120.400 -0.006 0.000 2.448 259 K HA 0.144 4.461 4.320 -0.004 0.000 0.278 259 K C -2.306 174.295 176.600 0.002 0.000 1.009 259 K CA -1.235 55.050 56.287 -0.003 0.000 0.995 259 K CB -0.505 31.990 32.500 -0.008 0.000 0.917 259 K HN 0.319 nan 8.250 nan 0.000 0.481 260 P HA -0.080 nan 4.420 nan 0.000 0.265 260 P C 0.657 177.963 177.300 0.010 0.000 1.193 260 P CA 0.595 63.702 63.100 0.012 0.000 0.765 260 P CB 0.562 32.268 31.700 0.011 0.000 0.823 261 G N 1.354 110.165 108.800 0.018 0.000 2.175 261 G HA2 -0.125 3.833 3.960 -0.004 0.000 0.244 261 G HA3 -0.125 3.833 3.960 -0.004 0.000 0.244 261 G C 0.387 175.295 174.900 0.013 0.000 0.982 261 G CA 0.028 45.138 45.100 0.017 0.000 0.641 261 G HN 0.869 nan 8.290 nan 0.000 0.527 262 A N -0.453 122.371 122.820 0.006 0.000 2.425 262 A HA 0.732 5.049 4.320 -0.004 0.000 0.242 262 A C 0.675 178.255 177.584 -0.007 0.000 1.077 262 A CA 0.586 52.617 52.037 -0.010 0.000 0.781 262 A CB 1.147 20.131 19.000 -0.027 0.000 1.020 262 A HN 1.912 nan 8.150 nan 0.000 0.494 263 V N 2.926 122.825 119.914 -0.026 0.000 2.680 263 V HA 0.742 4.860 4.120 -0.004 0.000 0.309 263 V C -1.124 174.910 176.094 -0.100 0.000 1.052 263 V CA -0.914 61.368 62.300 -0.030 0.000 0.908 263 V CB 1.543 33.378 31.823 0.020 0.000 1.001 263 V HN 0.702 nan 8.190 nan 0.000 0.431 264 L N 6.220 127.342 121.223 -0.168 0.000 2.356 264 L HA 0.650 4.988 4.340 -0.004 0.000 0.277 264 L C -0.616 176.207 176.870 -0.078 0.000 0.996 264 L CA -0.607 54.069 54.840 -0.273 0.000 0.822 264 L CB 1.725 43.306 42.059 -0.796 0.000 1.256 264 L HN 0.565 nan 8.230 nan 0.000 0.413 265 V N 2.185 122.146 119.914 0.078 0.000 2.448 265 V HA 0.364 4.481 4.120 -0.004 0.000 0.295 265 V C -0.447 175.684 176.094 0.061 0.000 1.025 265 V CA -0.578 61.768 62.300 0.075 0.000 0.859 265 V CB 2.391 34.192 31.823 -0.036 0.000 0.988 265 V HN 0.633 nan 8.190 nan 0.000 0.431 266 D N 4.307 124.659 120.400 -0.079 0.000 2.472 266 D HA 0.396 5.033 4.640 -0.004 0.000 0.234 266 D C 0.845 177.031 176.300 -0.190 0.000 1.088 266 D CA -0.253 53.510 54.000 -0.395 0.000 0.882 266 D CB 1.422 41.888 40.800 -0.556 0.000 1.037 266 D HN 0.473 nan 8.370 nan 0.000 0.520 267 I N 1.796 122.274 120.570 -0.154 0.000 2.928 267 I HA -0.089 4.078 4.170 -0.004 0.000 0.266 267 I C 1.969 178.022 176.117 -0.108 0.000 1.234 267 I CA 0.357 61.607 61.300 -0.083 0.000 1.483 267 I CB 0.104 38.073 38.000 -0.052 0.000 1.097 267 I HN 0.317 nan 8.210 nan 0.000 0.455 268 A N 0.517 123.234 122.820 -0.172 0.000 2.327 268 A HA 0.069 4.387 4.320 -0.004 0.000 0.228 268 A C 1.899 179.400 177.584 -0.138 0.000 1.275 268 A CA 0.104 52.054 52.037 -0.143 0.000 0.875 268 A CB -0.451 18.460 19.000 -0.149 0.000 0.925 268 A HN 0.297 nan 8.150 nan 0.000 0.493 269 I N 0.584 121.074 120.570 -0.133 0.000 2.163 269 I HA -0.120 4.047 4.170 -0.004 0.000 0.240 269 I C 0.179 176.238 176.117 -0.096 0.000 1.081 269 I CA 0.529 61.765 61.300 -0.106 0.000 1.353 269 I CB -0.559 37.392 38.000 -0.083 0.000 1.054 269 I HN 0.361 nan 8.210 nan 0.000 0.407 270 D N 2.026 122.360 120.400 -0.109 0.000 2.506 270 D HA 0.002 4.639 4.640 -0.004 0.000 0.234 270 D C 0.791 177.014 176.300 -0.128 0.000 1.143 270 D CA 0.935 54.850 54.000 -0.143 0.000 0.871 270 D CB 0.103 40.796 40.800 -0.179 0.000 1.190 270 D HN 0.365 nan 8.370 nan 0.000 0.459 271 Q N 1.266 120.986 119.800 -0.133 0.000 2.494 271 Q HA -0.327 4.011 4.340 -0.004 0.000 0.266 271 Q C 0.657 176.621 176.000 -0.060 0.000 1.053 271 Q CA 1.244 56.996 55.803 -0.084 0.000 1.029 271 Q CB -1.710 26.989 28.738 -0.065 0.000 1.423 271 Q HN 1.116 nan 8.270 nan 0.000 0.516 272 G N -1.591 107.172 108.800 -0.061 0.000 2.391 272 G HA2 0.095 4.052 3.960 -0.004 0.000 0.204 272 G HA3 0.095 4.052 3.960 -0.004 0.000 0.204 272 G C 0.960 175.834 174.900 -0.043 0.000 1.012 272 G CA 0.609 45.685 45.100 -0.040 0.000 0.651 272 G HN 1.881 nan 8.290 nan 0.000 0.494 273 G N -1.725 107.025 108.800 -0.083 0.000 2.746 273 G HA2 0.250 4.207 3.960 -0.004 0.000 0.685 273 G HA3 0.250 4.207 3.960 -0.004 0.000 0.685 273 G C 0.893 175.704 174.900 -0.148 0.000 1.350 273 G CA 0.831 45.845 45.100 -0.144 0.000 0.837 273 G HN 2.174 nan 8.290 nan 0.000 0.564 274 C N -1.415 117.707 119.300 -0.296 0.000 3.657 274 C HA 0.708 5.166 4.460 -0.004 0.000 0.291 274 C C 0.710 175.756 174.990 0.092 0.000 1.572 274 C CA -1.019 57.919 59.018 -0.132 0.000 1.818 274 C CB -1.480 26.193 27.740 -0.112 0.000 2.903 274 C HN 0.635 nan 8.230 nan 0.000 0.632 275 F N 2.450 122.433 119.950 0.055 0.000 2.425 275 F HA 0.413 4.937 4.527 -0.005 0.000 0.331 275 F C 1.849 177.754 175.800 0.176 0.000 1.085 275 F CA -0.507 57.562 58.000 0.114 0.000 1.028 275 F CB 1.105 40.173 39.000 0.114 0.000 1.177 275 F HN 0.238 nan 8.300 nan 0.000 0.487 276 E N 1.452 121.874 120.200 0.370 0.000 2.106 276 E HA -0.082 4.266 4.350 -0.004 0.000 0.192 276 E C 1.928 178.682 176.600 0.257 0.000 0.984 276 E CA 1.147 57.693 56.400 0.244 0.000 0.806 276 E CB -0.331 29.466 29.700 0.161 0.000 0.750 276 E HN 0.871 nan 8.360 nan 0.000 0.458 277 G N 0.715 109.717 108.800 0.336 0.000 2.776 277 G HA2 -0.065 3.892 3.960 -0.004 0.000 0.209 277 G HA3 -0.065 3.892 3.960 -0.004 0.000 0.209 277 G C 0.333 175.441 174.900 0.347 0.000 1.145 277 G CA 0.042 45.254 45.100 0.186 0.000 0.791 277 G HN 0.149 nan 8.290 nan 0.000 0.530 278 S N 0.046 116.063 115.700 0.528 0.000 2.565 278 S HA 0.567 5.034 4.470 -0.004 0.000 0.276 278 S C 0.234 175.019 174.600 0.308 0.000 1.326 278 S CA -0.287 58.236 58.200 0.538 0.000 1.045 278 S CB 1.296 64.682 63.200 0.310 0.000 0.918 278 S HN 0.422 nan 8.310 nan 0.000 0.505 279 R N 2.512 123.209 120.500 0.329 0.000 2.560 279 R HA 0.266 4.603 4.340 -0.004 0.000 0.267 279 R C -3.328 173.047 176.300 0.126 0.000 1.150 279 R CA -1.697 54.475 56.100 0.122 0.000 0.997 279 R CB 1.442 31.694 30.300 -0.081 0.000 1.250 279 R HN 0.349 nan 8.270 nan 0.000 0.433 280 P HA 0.035 nan 4.420 nan 0.000 0.264 280 P C -0.446 176.844 177.300 -0.017 0.000 1.193 280 P CA 0.327 63.420 63.100 -0.010 0.000 0.763 280 P CB 0.845 32.518 31.700 -0.044 0.000 0.810 281 T N -0.506 114.021 114.554 -0.044 0.000 2.905 281 T HA 0.798 5.146 4.350 -0.004 0.000 0.283 281 T C -0.039 174.566 174.700 -0.159 0.000 1.031 281 T CA -0.657 61.406 62.100 -0.063 0.000 1.002 281 T CB 1.317 70.167 68.868 -0.031 0.000 1.200 281 T HN 0.412 nan 8.240 nan 0.000 0.560 282 T N -2.098 112.379 114.554 -0.127 0.000 2.926 282 T HA 0.469 4.816 4.350 -0.004 0.000 0.289 282 T C 0.294 174.897 174.700 -0.162 0.000 1.054 282 T CA -0.863 61.148 62.100 -0.148 0.000 1.015 282 T CB 0.827 69.694 68.868 -0.002 0.000 1.167 282 T HN 0.541 nan 8.240 nan 0.000 0.526 283 Y N 0.919 121.218 120.300 -0.001 0.000 2.274 283 Y HA -0.106 4.445 4.550 0.001 0.000 0.290 283 Y C 2.471 178.368 175.900 -0.005 0.000 1.145 283 Y CA 1.671 59.781 58.100 0.016 0.000 1.203 283 Y CB -0.134 38.364 38.460 0.063 0.000 0.984 283 Y HN 0.742 nan 8.280 nan 0.000 0.533 284 D N -2.079 118.369 120.400 0.080 0.000 2.249 284 D HA -0.100 4.537 4.640 -0.004 0.000 0.205 284 D C 0.220 176.339 176.300 -0.303 0.000 0.962 284 D CA 1.096 55.026 54.000 -0.117 0.000 0.860 284 D CB -0.407 40.273 40.800 -0.199 0.000 0.955 284 D HN 0.310 nan 8.370 nan 0.000 0.505 285 H N 0.596 119.696 119.070 0.050 0.000 2.348 285 H HA 0.243 4.798 4.556 -0.002 0.000 0.232 285 H C -1.713 173.602 175.328 -0.023 0.000 1.419 285 H CA -1.356 54.712 56.048 0.033 0.000 1.416 285 H CB 1.760 31.538 29.762 0.027 0.000 1.510 285 H HN 0.119 nan 8.280 nan 0.000 0.507 286 P HA -0.048 nan 4.420 nan 0.000 0.222 286 P C 0.801 177.929 177.300 -0.288 0.000 1.157 286 P CA 0.704 63.655 63.100 -0.249 0.000 0.816 286 P CB 0.631 32.161 31.700 -0.285 0.000 0.813 287 T N -1.673 112.833 114.554 -0.080 0.000 2.950 287 T HA 0.674 5.022 4.350 -0.004 0.000 0.288 287 T C -0.592 174.185 174.700 0.129 0.000 1.035 287 T CA -0.806 61.261 62.100 -0.055 0.000 1.028 287 T CB 1.540 70.380 68.868 -0.048 0.000 1.109 287 T HN 0.079 nan 8.240 nan 0.000 0.514 288 F N -1.286 118.688 119.950 0.039 0.000 2.654 288 F HA 0.829 5.353 4.527 -0.005 0.000 0.308 288 F C -0.594 175.206 175.800 -0.001 0.000 1.108 288 F CA -1.805 56.195 58.000 0.000 0.000 0.957 288 F CB 0.800 39.770 39.000 -0.049 0.000 1.309 288 F HN 0.887 nan 8.300 nan 0.000 0.446 289 A N 1.655 124.570 122.820 0.158 0.000 2.388 289 A HA 0.680 4.997 4.320 -0.004 0.000 0.257 289 A C -0.950 176.641 177.584 0.011 0.000 1.095 289 A CA -0.508 51.555 52.037 0.044 0.000 0.791 289 A CB 0.689 19.712 19.000 0.038 0.000 1.029 289 A HN 0.980 nan 8.150 nan 0.000 0.489 290 V N 4.517 124.374 119.914 -0.096 0.000 2.488 290 V HA 0.312 4.429 4.120 -0.004 0.000 0.293 290 V C -0.342 175.751 176.094 -0.003 0.000 1.027 290 V CA -0.527 61.674 62.300 -0.165 0.000 0.862 290 V CB 0.814 32.371 31.823 -0.444 0.000 1.008 290 V HN 1.037 nan 8.190 nan 0.000 0.428 291 H N 4.492 123.531 119.070 -0.051 0.000 2.499 291 H HA -0.183 4.371 4.556 -0.004 0.000 0.321 291 H C 0.823 176.136 175.328 -0.026 0.000 1.026 291 H CA 0.957 56.980 56.048 -0.042 0.000 1.077 291 H CB -0.746 28.980 29.762 -0.060 0.000 1.612 291 H HN 1.022 nan 8.280 nan 0.000 0.374 292 D N -2.194 118.249 120.400 0.072 0.000 2.978 292 D HA -0.171 4.466 4.640 -0.004 0.000 0.205 292 D C 0.908 177.241 176.300 0.055 0.000 1.093 292 D CA 1.940 55.972 54.000 0.054 0.000 1.006 292 D CB -1.068 39.761 40.800 0.049 0.000 1.116 292 D HN 0.741 nan 8.370 nan 0.000 0.419 293 T N -2.003 112.597 114.554 0.077 0.000 2.948 293 T HA 0.647 4.994 4.350 -0.004 0.000 0.285 293 T C -0.175 174.583 174.700 0.096 0.000 1.019 293 T CA -0.972 61.181 62.100 0.088 0.000 1.013 293 T CB 2.490 71.434 68.868 0.126 0.000 1.117 293 T HN 0.024 nan 8.240 nan 0.000 0.533 294 L N 1.286 122.570 121.223 0.102 0.000 2.313 294 L HA 0.615 4.952 4.340 -0.004 0.000 0.283 294 L C -1.245 175.704 176.870 0.132 0.000 1.013 294 L CA -0.817 54.070 54.840 0.079 0.000 0.816 294 L CB 0.845 42.942 42.059 0.062 0.000 1.236 294 L HN 0.759 nan 8.230 nan 0.000 0.419 295 F N 3.883 123.617 119.950 -0.361 0.000 2.450 295 F HA 0.383 4.907 4.527 -0.005 0.000 0.332 295 F C -0.929 174.673 175.800 -0.331 0.000 1.093 295 F CA -0.707 57.049 58.000 -0.406 0.000 1.003 295 F CB 1.574 40.046 39.000 -0.880 0.000 1.151 295 F HN 0.391 nan 8.300 nan 0.000 0.474 296 Y N 3.126 123.331 120.300 -0.157 0.000 2.326 296 Y HA 0.416 4.962 4.550 -0.006 0.000 0.329 296 Y C -0.776 175.070 175.900 -0.090 0.000 0.973 296 Y CA -0.759 57.247 58.100 -0.157 0.000 1.162 296 Y CB 1.201 39.538 38.460 -0.206 0.000 1.147 296 Y HN 0.643 nan 8.280 nan 0.000 0.456 297 C N 6.172 125.358 119.300 -0.190 0.000 2.913 297 C HA 0.290 4.748 4.460 -0.004 0.000 0.246 297 C C -0.310 174.571 174.990 -0.181 0.000 1.857 297 C CA -0.785 58.198 59.018 -0.059 0.000 1.690 297 C CB -1.090 26.716 27.740 0.110 0.000 3.235 297 C HN 0.650 nan 8.230 nan 0.000 0.475 298 V N 2.690 122.366 119.914 -0.396 0.000 2.540 298 V HA 0.293 4.411 4.120 -0.004 0.000 0.297 298 V C 1.034 176.982 176.094 -0.244 0.000 1.024 298 V CA 0.491 62.533 62.300 -0.431 0.000 1.105 298 V CB 0.219 31.653 31.823 -0.648 0.000 0.938 298 V HN 0.672 nan 8.190 nan 0.000 0.482 299 A N 4.701 127.381 122.820 -0.233 0.000 2.351 299 A HA 0.376 4.693 4.320 -0.004 0.000 0.257 299 A C 1.059 178.585 177.584 -0.096 0.000 1.087 299 A CA 0.297 52.252 52.037 -0.136 0.000 0.798 299 A CB -0.224 18.712 19.000 -0.108 0.000 1.033 299 A HN 1.215 nan 8.150 nan 0.000 0.488 300 N N 0.824 119.503 118.700 -0.036 0.000 2.758 300 N HA -0.171 4.566 4.740 -0.004 0.000 0.248 300 N C 0.814 176.415 175.510 0.152 0.000 1.076 300 N CA 0.741 53.815 53.050 0.041 0.000 0.696 300 N CB -0.848 37.684 38.487 0.074 0.000 0.979 300 N HN 0.785 nan 8.380 nan 0.000 0.550 301 M N 0.093 119.764 119.600 0.119 0.000 2.108 301 M HA -0.128 4.350 4.480 -0.004 0.000 0.261 301 M C -1.050 175.383 176.300 0.222 0.000 1.066 301 M CA 1.960 57.388 55.300 0.214 0.000 1.107 301 M CB -0.684 32.005 32.600 0.148 0.000 1.356 301 M HN 0.203 nan 8.290 nan 0.000 0.406 302 P HA -0.123 nan 4.420 nan 0.000 0.222 302 P C 0.644 178.040 177.300 0.159 0.000 1.142 302 P CA 1.497 64.677 63.100 0.133 0.000 0.788 302 P CB -0.246 31.518 31.700 0.106 0.000 0.767 303 A N -0.096 122.845 122.820 0.201 0.000 2.119 303 A HA -0.092 4.226 4.320 -0.004 0.000 0.217 303 A C 2.159 179.857 177.584 0.189 0.000 1.153 303 A CA 1.503 53.666 52.037 0.211 0.000 0.692 303 A CB -1.238 17.893 19.000 0.218 0.000 0.799 303 A HN 0.332 nan 8.150 nan 0.000 0.458 304 S N -0.388 115.396 115.700 0.139 0.000 2.561 304 S HA 0.086 4.553 4.470 -0.004 0.000 0.225 304 S C 0.618 175.202 174.600 -0.028 0.000 0.977 304 S CA 0.732 58.921 58.200 -0.018 0.000 0.926 304 S CB -0.625 62.599 63.200 0.041 0.000 0.769 304 S HN 0.967 nan 8.310 nan 0.000 0.533 305 V N -1.832 118.101 119.914 0.032 0.000 2.454 305 V HA 0.480 4.597 4.120 -0.004 0.000 0.255 305 V C -2.122 173.999 176.094 0.045 0.000 1.009 305 V CA -1.717 60.590 62.300 0.012 0.000 1.149 305 V CB 0.685 32.522 31.823 0.022 0.000 1.418 305 V HN 0.027 nan 8.190 nan 0.000 0.567 306 P HA -0.120 nan 4.420 nan 0.000 0.219 306 P C 1.534 178.905 177.300 0.118 0.000 1.150 306 P CA 1.316 64.478 63.100 0.103 0.000 0.814 306 P CB 0.571 32.343 31.700 0.120 0.000 0.787 307 K N -0.106 120.345 120.400 0.085 0.000 2.097 307 K HA -0.095 4.223 4.320 -0.004 0.000 0.206 307 K C 1.871 178.574 176.600 0.171 0.000 1.049 307 K CA 1.977 58.340 56.287 0.128 0.000 0.933 307 K CB -0.613 31.909 32.500 0.038 0.000 0.717 307 K HN 0.027 nan 8.250 nan 0.000 0.442 308 T N -0.172 114.442 114.554 0.101 0.000 2.770 308 T HA -0.085 4.263 4.350 -0.004 0.000 0.258 308 T C 1.937 176.730 174.700 0.156 0.000 1.039 308 T CA 1.438 63.599 62.100 0.103 0.000 1.143 308 T CB -0.260 68.639 68.868 0.052 0.000 0.866 308 T HN 0.374 nan 8.240 nan 0.000 0.428 309 S N 1.544 117.324 115.700 0.134 0.000 2.402 309 S HA -0.100 4.367 4.470 -0.004 0.000 0.229 309 S C 2.185 176.862 174.600 0.128 0.000 1.021 309 S CA 1.121 59.398 58.200 0.130 0.000 0.974 309 S CB -1.035 62.240 63.200 0.125 0.000 0.800 309 S HN 0.415 nan 8.310 nan 0.000 0.484 310 T N 1.444 116.078 114.554 0.133 0.000 2.684 310 T HA -0.086 4.261 4.350 -0.004 0.000 0.267 310 T C 1.446 176.129 174.700 -0.028 0.000 1.036 310 T CA 1.684 63.816 62.100 0.052 0.000 1.148 310 T CB -0.532 68.358 68.868 0.037 0.000 0.863 310 T HN 0.492 nan 8.240 nan 0.000 0.436 311 Y N 1.278 121.597 120.300 0.032 0.000 2.200 311 Y HA 0.049 4.594 4.550 -0.007 0.000 0.290 311 Y C 2.718 178.627 175.900 0.016 0.000 1.137 311 Y CA 0.731 58.844 58.100 0.021 0.000 1.163 311 Y CB -0.786 37.683 38.460 0.014 0.000 0.988 311 Y HN 0.184 nan 8.280 nan 0.000 0.518 312 A N -0.112 122.813 122.820 0.176 0.000 1.883 312 A HA -0.218 4.099 4.320 -0.004 0.000 0.217 312 A C 2.186 179.801 177.584 0.052 0.000 1.186 312 A CA 1.973 54.075 52.037 0.107 0.000 0.624 312 A CB -1.120 17.941 19.000 0.101 0.000 0.822 312 A HN 0.449 nan 8.150 nan 0.000 0.444 313 L N 0.262 121.502 121.223 0.028 0.000 2.044 313 L HA -0.084 4.253 4.340 -0.004 0.000 0.205 313 L C 2.629 179.421 176.870 -0.130 0.000 1.075 313 L CA 3.067 57.875 54.840 -0.053 0.000 0.747 313 L CB -1.057 40.984 42.059 -0.029 0.000 0.903 313 L HN 0.523 nan 8.230 nan 0.000 0.435 314 T N -3.368 111.123 114.554 -0.105 0.000 2.995 314 T HA -0.064 4.284 4.350 -0.004 0.000 0.269 314 T C 1.736 176.396 174.700 -0.066 0.000 1.091 314 T CA 0.946 62.972 62.100 -0.123 0.000 1.128 314 T CB -0.682 68.105 68.868 -0.136 0.000 0.891 314 T HN 0.352 nan 8.240 nan 0.000 0.492 315 N N 2.404 121.094 118.700 -0.018 0.000 2.166 315 N HA 0.039 4.776 4.740 -0.004 0.000 0.186 315 N C 2.195 177.710 175.510 0.009 0.000 1.019 315 N CA 1.515 54.575 53.050 0.017 0.000 0.856 315 N CB -0.701 37.821 38.487 0.057 0.000 0.993 315 N HN 0.635 nan 8.380 nan 0.000 0.426 316 A N 0.606 123.424 122.820 -0.003 0.000 1.929 316 A HA -0.090 4.227 4.320 -0.004 0.000 0.216 316 A C 2.326 179.945 177.584 0.058 0.000 1.176 316 A CA 1.999 54.050 52.037 0.024 0.000 0.628 316 A CB -0.976 18.027 19.000 0.005 0.000 0.816 316 A HN 0.490 nan 8.150 nan 0.000 0.444 317 T N -2.996 111.521 114.554 -0.061 0.000 3.023 317 T HA -0.040 4.308 4.350 -0.004 0.000 0.266 317 T C 1.843 176.627 174.700 0.140 0.000 1.093 317 T CA 1.223 63.318 62.100 -0.008 0.000 1.129 317 T CB -0.392 68.270 68.868 -0.343 0.000 0.899 317 T HN 0.328 nan 8.240 nan 0.000 0.491 318 M N 2.022 121.648 119.600 0.044 0.000 2.073 318 M HA -0.051 4.426 4.480 -0.004 0.000 0.258 318 M C -0.786 175.524 176.300 0.017 0.000 1.070 318 M CA 2.135 57.454 55.300 0.032 0.000 1.103 318 M CB -0.836 31.766 32.600 0.005 0.000 1.321 318 M HN 0.188 nan 8.290 nan 0.000 0.405 319 P HA -0.160 nan 4.420 nan 0.000 0.218 319 P C 0.851 178.041 177.300 -0.183 0.000 1.149 319 P CA 1.650 64.641 63.100 -0.181 0.000 0.817 319 P CB -0.459 31.040 31.700 -0.335 0.000 0.785 320 Y N -0.165 120.193 120.300 0.097 0.000 2.200 320 Y HA -0.119 4.428 4.550 -0.005 0.000 0.290 320 Y C 2.662 178.628 175.900 0.111 0.000 1.137 320 Y CA 0.689 58.864 58.100 0.124 0.000 1.163 320 Y CB -1.709 36.898 38.460 0.245 0.000 0.988 320 Y HN -0.267 nan 8.280 nan 0.000 0.518 321 V N 0.312 120.414 119.914 0.313 0.000 2.332 321 V HA -0.309 3.808 4.120 -0.004 0.000 0.248 321 V C 2.267 178.391 176.094 0.050 0.000 1.055 321 V CA 1.806 64.226 62.300 0.199 0.000 1.038 321 V CB -0.839 31.089 31.823 0.175 0.000 0.651 321 V HN 0.392 nan 8.190 nan 0.000 0.450 322 L N -0.590 120.649 121.223 0.028 0.000 2.046 322 L HA -0.182 4.155 4.340 -0.004 0.000 0.208 322 L C 2.572 179.420 176.870 -0.038 0.000 1.077 322 L CA 1.684 56.516 54.840 -0.014 0.000 0.747 322 L CB -0.649 41.406 42.059 -0.007 0.000 0.896 322 L HN 0.348 nan 8.230 nan 0.000 0.432 323 E N 0.314 120.518 120.200 0.007 0.000 2.038 323 E HA -0.241 4.106 4.350 -0.004 0.000 0.195 323 E C 2.340 178.967 176.600 0.044 0.000 1.000 323 E CA 1.361 57.803 56.400 0.071 0.000 0.803 323 E CB -0.145 29.626 29.700 0.119 0.000 0.750 323 E HN 0.405 nan 8.360 nan 0.000 0.448 324 L N 0.307 121.534 121.223 0.006 0.000 2.017 324 L HA -0.217 4.120 4.340 -0.004 0.000 0.208 324 L C 2.585 179.400 176.870 -0.091 0.000 1.073 324 L CA 1.222 56.044 54.840 -0.030 0.000 0.745 324 L CB -0.478 41.530 42.059 -0.085 0.000 0.894 324 L HN 0.150 nan 8.230 nan 0.000 0.432 325 A N -0.276 122.437 122.820 -0.178 0.000 1.883 325 A HA -0.246 4.072 4.320 -0.004 0.000 0.217 325 A C 1.981 179.361 177.584 -0.339 0.000 1.186 325 A CA 2.164 53.961 52.037 -0.400 0.000 0.624 325 A CB -0.553 18.065 19.000 -0.636 0.000 0.822 325 A HN 0.366 nan 8.150 nan 0.000 0.444 326 D N -1.631 118.632 120.400 -0.229 0.000 2.183 326 D HA -0.045 4.592 4.640 -0.004 0.000 0.203 326 D C 1.208 177.296 176.300 -0.354 0.000 0.969 326 D CA 1.056 54.909 54.000 -0.244 0.000 0.842 326 D CB -0.132 40.362 40.800 -0.509 0.000 0.957 326 D HN 0.634 nan 8.370 nan 0.000 0.484 327 H N -1.271 117.801 119.070 0.004 0.000 3.170 327 H HA 0.379 4.933 4.556 -0.004 0.000 0.264 327 H C 1.222 176.519 175.328 -0.051 0.000 1.113 327 H CA 0.586 56.621 56.048 -0.022 0.000 1.194 327 H CB 0.929 30.671 29.762 -0.033 0.000 1.553 327 H HN 0.057 nan 8.280 nan 0.000 0.538 328 G N 1.557 110.380 108.800 0.037 0.000 2.846 328 G HA2 -0.265 3.692 3.960 -0.004 0.000 0.660 328 G HA3 -0.265 3.692 3.960 -0.004 0.000 0.660 328 G C 1.026 175.932 174.900 0.010 0.000 1.464 328 G CA -0.009 45.097 45.100 0.010 0.000 0.891 328 G HN 0.455 nan 8.290 nan 0.000 0.552 329 W N 1.044 122.293 121.300 -0.084 0.000 2.378 329 W HA 0.011 4.669 4.660 -0.004 0.000 0.313 329 W C 1.321 177.775 176.519 -0.110 0.000 1.197 329 W CA 0.899 58.172 57.345 -0.120 0.000 1.304 329 W CB -0.601 28.760 29.460 -0.165 0.000 1.148 329 W HN 0.811 nan 8.180 nan 0.000 0.494 330 R N 1.397 121.286 120.500 -1.018 0.000 2.491 330 R HA 0.476 4.813 4.340 -0.004 0.000 0.283 330 R C 0.489 176.558 176.300 -0.384 0.000 1.072 330 R CA 0.680 56.325 56.100 -0.759 0.000 1.048 330 R CB 0.989 30.651 30.300 -1.063 0.000 0.983 330 R HN 0.330 nan 8.270 nan 0.000 0.450 331 A N 1.786 124.465 122.820 -0.234 0.000 1.567 331 A HA -0.277 4.040 4.320 -0.004 0.000 0.210 331 A C 1.807 179.320 177.584 -0.118 0.000 0.582 331 A CA 0.745 52.683 52.037 -0.165 0.000 1.171 331 A CB -2.288 16.623 19.000 -0.147 0.000 1.436 331 A HN 1.011 nan 8.150 nan 0.000 0.715 332 A N -0.970 121.823 122.820 -0.046 0.000 1.865 332 A HA -0.118 4.199 4.320 -0.004 0.000 0.217 332 A C 2.283 179.873 177.584 0.010 0.000 1.191 332 A CA 2.620 54.670 52.037 0.022 0.000 0.623 332 A CB -1.383 17.660 19.000 0.072 0.000 0.826 332 A HN 1.515 nan 8.150 nan 0.000 0.444 333 C N -1.622 117.684 119.300 0.011 0.000 2.435 333 C HA 0.074 4.531 4.460 -0.004 0.000 0.279 333 C C 3.492 178.480 174.990 -0.004 0.000 1.321 333 C CA 1.414 60.451 59.018 0.031 0.000 1.752 333 C CB -1.451 26.347 27.740 0.096 0.000 1.959 333 C HN 0.760 nan 8.230 nan 0.000 0.500 334 R N 0.228 120.698 120.500 -0.050 0.000 2.057 334 R HA -0.085 4.253 4.340 -0.004 0.000 0.229 334 R C 2.124 178.397 176.300 -0.045 0.000 1.136 334 R CA 2.055 58.122 56.100 -0.054 0.000 0.952 334 R CB -1.525 28.723 30.300 -0.087 0.000 0.848 334 R HN 0.557 nan 8.270 nan 0.000 0.430 335 S N 0.690 116.351 115.700 -0.065 0.000 2.387 335 S HA -0.111 4.356 4.470 -0.004 0.000 0.230 335 S C 0.826 175.416 174.600 -0.017 0.000 1.035 335 S CA 1.240 59.403 58.200 -0.063 0.000 1.014 335 S CB -0.160 62.976 63.200 -0.106 0.000 0.836 335 S HN 0.680 nan 8.310 nan 0.000 0.466 336 N N 0.288 118.995 118.700 0.012 0.000 2.617 336 N HA 0.239 4.976 4.740 -0.004 0.000 0.263 336 N C -2.336 173.212 175.510 0.063 0.000 1.074 336 N CA -2.123 50.959 53.050 0.054 0.000 0.841 336 N CB 1.623 40.169 38.487 0.099 0.000 1.221 336 N HN -0.058 nan 8.380 nan 0.000 0.529 337 P HA -0.085 nan 4.420 nan 0.000 0.220 337 P C 0.988 178.320 177.300 0.053 0.000 1.148 337 P CA 0.767 63.893 63.100 0.044 0.000 0.803 337 P CB 0.395 32.117 31.700 0.036 0.000 0.782 338 A N 0.409 123.277 122.820 0.079 0.000 1.902 338 A HA -0.132 4.185 4.320 -0.004 0.000 0.217 338 A C 2.417 180.012 177.584 0.018 0.000 1.181 338 A CA 1.132 53.210 52.037 0.068 0.000 0.623 338 A CB -1.594 17.486 19.000 0.134 0.000 0.818 338 A HN 0.142 nan 8.150 nan 0.000 0.443 339 L N -0.833 120.421 121.223 0.052 0.000 2.056 339 L HA -0.176 4.161 4.340 -0.004 0.000 0.207 339 L C 2.989 179.859 176.870 0.000 0.000 1.078 339 L CA 1.239 56.080 54.840 0.003 0.000 0.749 339 L CB -0.447 41.657 42.059 0.075 0.000 0.901 339 L HN 0.458 nan 8.230 nan 0.000 0.433 340 A N -0.382 122.456 122.820 0.029 0.000 1.972 340 A HA -0.203 4.114 4.320 -0.004 0.000 0.219 340 A C 2.125 179.724 177.584 0.024 0.000 1.169 340 A CA 1.307 53.365 52.037 0.036 0.000 0.635 340 A CB -0.312 18.714 19.000 0.043 0.000 0.810 340 A HN 0.304 nan 8.150 nan 0.000 0.446 341 K N -0.532 119.879 120.400 0.020 0.000 2.280 341 K HA -0.111 4.207 4.320 -0.004 0.000 0.202 341 K C 1.856 178.463 176.600 0.012 0.000 1.047 341 K CA 1.095 57.393 56.287 0.018 0.000 0.942 341 K CB -0.445 32.066 32.500 0.019 0.000 0.739 341 K HN 0.504 nan 8.250 nan 0.000 0.457 342 G N 1.072 109.874 108.800 0.003 0.000 2.551 342 G HA2 -0.039 3.918 3.960 -0.004 0.000 0.216 342 G HA3 -0.039 3.918 3.960 -0.004 0.000 0.216 342 G C 0.722 175.614 174.900 -0.014 0.000 1.137 342 G CA -0.362 44.743 45.100 0.009 0.000 0.798 342 G HN 0.127 nan 8.290 nan 0.000 0.536 343 L N 1.662 122.869 121.223 -0.027 0.000 2.678 343 L HA -0.032 4.305 4.340 -0.004 0.000 0.285 343 L C 1.049 177.888 176.870 -0.051 0.000 1.233 343 L CA 0.120 54.926 54.840 -0.057 0.000 0.920 343 L CB 1.002 43.051 42.059 -0.017 0.000 1.176 343 L HN 0.139 nan 8.230 nan 0.000 0.495 344 S N 0.561 116.212 115.700 -0.082 0.000 2.727 344 S HA 0.143 4.611 4.470 -0.004 0.000 0.249 344 S C 0.145 174.707 174.600 -0.063 0.000 1.079 344 S CA -0.062 58.104 58.200 -0.057 0.000 0.912 344 S CB 1.123 64.293 63.200 -0.051 0.000 0.861 344 S HN 0.716 nan 8.310 nan 0.000 0.484 345 T N 1.496 115.989 114.554 -0.103 0.000 3.041 345 T HA 0.411 4.758 4.350 -0.004 0.000 0.321 345 T C -1.873 172.761 174.700 -0.110 0.000 1.184 345 T CA -0.412 61.635 62.100 -0.088 0.000 1.050 345 T CB 1.727 70.543 68.868 -0.087 0.000 1.159 345 T HN 0.333 nan 8.240 nan 0.000 0.469 346 H N 2.193 121.149 119.070 -0.191 0.000 3.154 346 H HA 0.222 4.775 4.556 -0.005 0.000 0.330 346 H C -0.605 174.674 175.328 -0.080 0.000 1.033 346 H CA -0.292 55.620 56.048 -0.226 0.000 1.393 346 H CB 1.035 30.631 29.762 -0.277 0.000 1.951 346 H HN 0.878 nan 8.280 nan 0.000 0.466 347 E N 3.260 123.190 120.200 -0.451 0.000 2.228 347 E HA -0.255 4.092 4.350 -0.004 0.000 0.213 347 E C 1.058 177.576 176.600 -0.137 0.000 1.282 347 E CA 1.394 57.609 56.400 -0.309 0.000 0.707 347 E CB -1.296 28.059 29.700 -0.576 0.000 1.150 347 E HN 1.147 nan 8.360 nan 0.000 0.362 348 G N -1.569 107.184 108.800 -0.079 0.000 2.267 348 G HA2 -0.335 3.622 3.960 -0.004 0.000 0.257 348 G HA3 -0.335 3.622 3.960 -0.004 0.000 0.257 348 G C 0.374 175.247 174.900 -0.045 0.000 0.998 348 G CA 0.105 45.175 45.100 -0.050 0.000 0.620 348 G HN 1.132 nan 8.290 nan 0.000 0.529 349 A N 0.065 122.856 122.820 -0.049 0.000 2.327 349 A HA 0.762 5.079 4.320 -0.004 0.000 0.283 349 A C -0.044 177.532 177.584 -0.013 0.000 1.127 349 A CA 0.037 52.064 52.037 -0.017 0.000 0.810 349 A CB 1.106 20.113 19.000 0.011 0.000 1.066 349 A HN 1.527 nan 8.150 nan 0.000 0.492 350 L N 3.090 124.308 121.223 -0.008 0.000 2.264 350 L HA 0.476 4.813 4.340 -0.004 0.000 0.289 350 L C 0.001 176.873 176.870 0.003 0.000 1.044 350 L CA 0.130 54.965 54.840 -0.010 0.000 0.807 350 L CB 0.687 42.738 42.059 -0.013 0.000 1.192 350 L HN 0.684 nan 8.230 nan 0.000 0.425 351 L N 3.314 124.538 121.223 0.001 0.000 2.640 351 L HA 0.303 4.640 4.340 -0.004 0.000 0.230 351 L C 0.653 177.530 176.870 0.011 0.000 1.123 351 L CA 0.093 54.940 54.840 0.013 0.000 0.900 351 L CB 0.136 42.202 42.059 0.011 0.000 1.146 351 L HN 0.722 nan 8.230 nan 0.000 0.484 352 S N -0.107 115.597 115.700 0.006 0.000 2.433 352 S HA 0.147 4.614 4.470 -0.004 0.000 0.310 352 S C 0.878 175.486 174.600 0.012 0.000 1.097 352 S CA -0.608 57.598 58.200 0.009 0.000 1.103 352 S CB 1.780 64.984 63.200 0.007 0.000 0.992 352 S HN 0.327 nan 8.310 nan 0.000 0.469 353 E N 4.288 124.497 120.200 0.015 0.000 2.031 353 E HA -0.179 4.168 4.350 -0.004 0.000 0.193 353 E C 2.474 179.084 176.600 0.016 0.000 0.994 353 E CA 1.439 57.849 56.400 0.016 0.000 0.800 353 E CB -0.288 29.422 29.700 0.017 0.000 0.752 353 E HN 0.801 nan 8.360 nan 0.000 0.447 354 R N 0.438 120.950 120.500 0.019 0.000 2.103 354 R HA -0.140 4.198 4.340 -0.004 0.000 0.242 354 R C 2.368 178.680 176.300 0.020 0.000 1.142 354 R CA 1.906 58.018 56.100 0.021 0.000 0.960 354 R CB -1.597 28.719 30.300 0.026 0.000 0.858 354 R HN 0.182 nan 8.270 nan 0.000 0.439 355 V N 0.250 120.175 119.914 0.018 0.000 2.407 355 V HA -0.023 4.095 4.120 -0.004 0.000 0.245 355 V C 3.009 179.110 176.094 0.011 0.000 1.041 355 V CA 1.339 63.649 62.300 0.016 0.000 1.040 355 V CB -0.927 30.906 31.823 0.016 0.000 0.671 355 V HN 0.712 nan 8.190 nan 0.000 0.455 356 A N 0.346 123.171 122.820 0.008 0.000 1.892 356 A HA -0.226 4.091 4.320 -0.004 0.000 0.218 356 A C 2.101 179.689 177.584 0.007 0.000 1.188 356 A CA 2.592 54.633 52.037 0.005 0.000 0.631 356 A CB -1.248 17.756 19.000 0.006 0.000 0.822 356 A HN 0.597 nan 8.150 nan 0.000 0.447 357 T N -2.435 112.125 114.554 0.010 0.000 3.393 357 T HA 0.361 4.708 4.350 -0.004 0.000 0.248 357 T C 0.904 175.611 174.700 0.011 0.000 0.992 357 T CA 0.948 63.054 62.100 0.010 0.000 0.929 357 T CB -0.127 68.748 68.868 0.012 0.000 1.065 357 T HN 0.387 nan 8.240 nan 0.000 0.597 358 D N -0.796 119.611 120.400 0.011 0.000 1.979 358 D HA 0.066 4.704 4.640 -0.004 0.000 0.399 358 D C 0.429 176.735 176.300 0.009 0.000 1.016 358 D CA -0.114 53.894 54.000 0.012 0.000 0.928 358 D CB 0.275 41.085 40.800 0.016 0.000 1.739 358 D HN 0.323 nan 8.370 nan 0.000 0.537 359 L N 1.956 123.183 121.223 0.007 0.000 2.923 359 L HA 0.384 4.721 4.340 -0.004 0.000 0.231 359 L C 1.306 178.176 176.870 0.000 0.000 1.300 359 L CA 0.239 55.081 54.840 0.004 0.000 1.184 359 L CB 0.046 42.106 42.059 0.003 0.000 1.511 359 L HN 0.222 nan 8.230 nan 0.000 0.448 360 G N 0.254 109.055 108.800 0.001 0.000 2.634 360 G HA2 -0.462 3.495 3.960 -0.004 0.000 0.309 360 G HA3 -0.462 3.495 3.960 -0.004 0.000 0.309 360 G C 0.936 175.836 174.900 -0.001 0.000 1.265 360 G CA 0.859 45.959 45.100 -0.000 0.000 0.998 360 G HN 0.313 nan 8.290 nan 0.000 0.551 361 V N 0.235 120.147 119.914 -0.003 0.000 2.227 361 V HA 0.097 4.214 4.120 -0.004 0.000 0.238 361 V C 0.976 177.068 176.094 -0.003 0.000 1.039 361 V CA 4.128 66.426 62.300 -0.003 0.000 0.990 361 V CB -2.023 29.797 31.823 -0.005 0.000 0.635 361 V HN 0.677 nan 8.190 nan 0.000 0.453 362 P HA -0.259 nan 4.420 nan 0.000 0.231 362 P C 0.521 177.819 177.300 -0.003 0.000 1.032 362 P CA 3.993 67.088 63.100 -0.008 0.000 1.048 362 P CB -0.589 31.104 31.700 -0.011 0.000 0.731 363 F N -5.666 114.284 119.950 -0.000 0.000 2.188 363 F HA 0.092 4.616 4.527 -0.004 0.000 0.318 363 F C 0.468 176.272 175.800 0.006 0.000 1.081 363 F CA -1.151 56.852 58.000 0.004 0.000 0.908 363 F CB -1.903 37.100 39.000 0.004 0.000 4.115 363 F HN 0.030 nan 8.300 nan 0.000 0.148 364 T N 2.234 116.794 114.554 0.010 0.000 2.726 364 T HA 0.569 4.917 4.350 -0.004 0.000 0.294 364 T C -0.180 174.531 174.700 0.019 0.000 1.013 364 T CA 0.286 62.394 62.100 0.014 0.000 0.996 364 T CB 1.007 69.884 68.868 0.016 0.000 1.016 364 T HN 1.012 nan 8.240 nan 0.000 0.529 365 E N 0.259 120.475 120.200 0.026 0.000 2.768 365 E HA 0.204 4.552 4.350 -0.004 0.000 0.290 365 E C -2.536 174.090 176.600 0.043 0.000 1.100 365 E CA -1.656 54.765 56.400 0.035 0.000 0.768 365 E CB 1.253 30.977 29.700 0.041 0.000 1.501 365 E HN 0.256 nan 8.360 nan 0.000 0.384 366 P HA -0.248 nan 4.420 nan 0.000 0.224 366 P C -0.077 177.251 177.300 0.047 0.000 1.153 366 P CA 2.710 65.832 63.100 0.036 0.000 0.947 366 P CB 0.207 31.925 31.700 0.030 0.000 0.790 367 A N -3.193 119.661 122.820 0.058 0.000 0.663 367 A HA 0.412 4.729 4.320 -0.004 0.000 0.177 367 A C 0.440 178.058 177.584 0.056 0.000 0.845 367 A CA 0.099 52.178 52.037 0.071 0.000 0.486 367 A CB -0.712 18.325 19.000 0.061 0.000 0.373 367 A HN 0.242 nan 8.150 nan 0.000 0.331 368 S N -0.773 114.967 115.700 0.067 0.000 1.707 368 S HA 0.123 4.591 4.470 -0.004 0.000 0.180 368 S C 1.722 176.364 174.600 0.071 0.000 0.716 368 S CA 1.011 59.241 58.200 0.050 0.000 1.700 368 S CB -1.248 61.980 63.200 0.046 0.000 1.074 368 S HN 2.086 nan 8.310 nan 0.000 0.418 369 V N 2.086 122.071 119.914 0.118 0.000 2.982 369 V HA 0.256 4.373 4.120 -0.004 0.000 0.265 369 V C 1.273 177.436 176.094 0.115 0.000 1.122 369 V CA 2.051 64.465 62.300 0.190 0.000 1.143 369 V CB -0.992 31.016 31.823 0.308 0.000 0.726 369 V HN 0.638 nan 8.190 nan 0.000 0.507 370 L N -0.326 120.923 121.223 0.044 0.000 2.923 370 L HA 0.832 5.169 4.340 -0.004 0.000 0.231 370 L C 0.806 177.647 176.870 -0.048 0.000 1.300 370 L CA -0.632 54.175 54.840 -0.055 0.000 1.184 370 L CB -0.977 41.051 42.059 -0.052 0.000 1.511 370 L HN 0.197 nan 8.230 nan 0.000 0.448 371 A N 0.000 122.801 122.820 -0.032 0.000 2.254 371 A HA 0.000 4.317 4.320 -0.004 0.000 0.244 371 A CA 0.000 52.025 52.037 -0.021 0.000 0.836 371 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 371 A HN 0.000 nan 8.150 nan 0.000 0.486