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 1ogp_1_B DATA FIRST_RESID 2 DATA SEQUENCE PGIRGPSEYS QEPPRHPSLK VNAKEPFNAE PPRSALVSSY VTPVDLFYKR DATA SEQUENCE NHGPIPIVDH LQSYSVTLTG LIQNPRKLFI KDIRSLPKYN VTATLQCAGN DATA SEQUENCE RRTAMSKVRN VRGVGWDVSA IGNAVWGGAK LADVLELVGI PKLTASTNLG DATA SEQUENCE ARHVEFVSVD RCKEENGGPY KASITLSQAT NPEADVLLAY EMNGETLNRD DATA SEQUENCE HGFPLRVVVP GVIGARSVKW LDSINVIAEE SQGFFMQKDY KMFPPSVNWD DATA SEQUENCE NINWSSRRPQ MDFPVQSAIC SVEDVQMVKP GKVSIKGYAV SGGGRGIERV DATA SEQUENCE DISLDGGKNW VEASRTQEPG KQYISEHSSS DKWAWVLFEA TIDVSQTTEV DATA SEQUENCE IAKAVDSAAN VQPENVESVW NLRGVLNTSW HRVLLRLG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.331 177.300 0.051 0.000 1.155 2 P CA 0.000 63.106 63.100 0.010 0.000 0.800 2 P CB 0.000 31.708 31.700 0.014 0.000 0.726 3 G N 0.713 109.557 108.800 0.074 0.000 3.284 3 G HA2 0.450 4.410 3.960 0.000 0.000 0.236 3 G HA3 0.450 4.410 3.960 0.000 0.000 0.236 3 G C 0.162 175.150 174.900 0.146 0.000 1.158 3 G CA 0.075 45.255 45.100 0.134 0.000 0.774 3 G HN 0.500 nan 8.290 nan 0.000 0.545 4 I N -0.258 120.380 120.570 0.115 0.000 2.787 4 I HA 0.538 4.708 4.170 0.000 0.000 0.294 4 I C -1.356 174.787 176.117 0.044 0.000 1.365 4 I CA -1.376 59.981 61.300 0.095 0.000 1.029 4 I CB 2.008 40.105 38.000 0.162 0.000 1.313 4 I HN 0.212 nan 8.210 nan 0.000 0.431 5 R N 4.695 125.197 120.500 0.004 0.000 2.837 5 R HA 0.794 5.134 4.340 0.000 0.000 0.271 5 R C -1.004 175.245 176.300 -0.086 0.000 0.993 5 R CA -0.953 55.130 56.100 -0.028 0.000 0.931 5 R CB 1.808 32.093 30.300 -0.025 0.000 1.206 5 R HN 0.630 nan 8.270 nan 0.000 0.474 6 G N 2.413 111.157 108.800 -0.093 0.000 2.377 6 G HA2 0.455 4.415 3.960 0.000 0.000 0.316 6 G HA3 0.455 4.415 3.960 0.000 0.000 0.316 6 G C -2.485 172.329 174.900 -0.145 0.000 1.115 6 G CA -1.586 43.426 45.100 -0.147 0.000 0.952 6 G HN 0.347 nan 8.290 nan 0.000 0.441 7 P HA 0.106 nan 4.420 nan 0.000 0.271 7 P C 0.919 178.089 177.300 -0.217 0.000 1.233 7 P CA -0.250 62.740 63.100 -0.183 0.000 0.789 7 P CB 1.024 32.602 31.700 -0.202 0.000 0.951 8 S N -1.612 113.968 115.700 -0.199 0.000 2.554 8 S HA 0.251 4.722 4.470 0.000 0.000 0.226 8 S C 0.077 174.509 174.600 -0.280 0.000 0.980 8 S CA -0.221 57.857 58.200 -0.204 0.000 0.939 8 S CB -0.543 62.590 63.200 -0.112 0.000 0.832 8 S HN 0.534 nan 8.310 nan 0.000 0.486 9 E N -0.364 119.622 120.200 -0.358 0.000 2.445 9 E HA 0.437 4.787 4.350 0.000 0.000 0.279 9 E C -1.388 174.992 176.600 -0.366 0.000 1.018 9 E CA -1.051 55.136 56.400 -0.354 0.000 0.816 9 E CB -0.141 29.496 29.700 -0.105 0.000 1.356 9 E HN 0.121 nan 8.360 nan 0.000 0.462 10 Y N 0.418 120.707 120.300 -0.018 0.000 2.708 10 Y HA 0.224 4.774 4.550 0.000 0.000 0.287 10 Y C 1.395 177.277 175.900 -0.029 0.000 1.145 10 Y CA 0.188 58.275 58.100 -0.022 0.000 1.249 10 Y CB 0.701 39.159 38.460 -0.003 0.000 1.152 10 Y HN 0.640 nan 8.280 nan 0.000 0.532 11 S N -0.978 114.758 115.700 0.060 0.000 2.496 11 S HA -0.059 4.411 4.470 0.000 0.000 0.224 11 S C 1.011 175.615 174.600 0.006 0.000 0.996 11 S CA 0.450 58.667 58.200 0.030 0.000 0.927 11 S CB 0.039 63.244 63.200 0.008 0.000 0.774 11 S HN 0.524 nan 8.310 nan 0.000 0.524 12 Q N 0.853 120.649 119.800 -0.008 0.000 2.155 12 Q HA 0.280 4.620 4.340 0.000 0.000 0.273 12 Q C -0.858 175.123 176.000 -0.031 0.000 0.857 12 Q CA -0.246 55.542 55.803 -0.025 0.000 1.116 12 Q CB 0.632 29.347 28.738 -0.038 0.000 1.209 12 Q HN 0.484 nan 8.270 nan 0.000 0.460 13 E N 3.037 123.228 120.200 -0.015 0.000 2.392 13 E HA 0.122 4.472 4.350 0.000 0.000 0.264 13 E C -1.981 174.576 176.600 -0.072 0.000 1.024 13 E CA -1.303 55.078 56.400 -0.032 0.000 0.903 13 E CB 0.554 30.243 29.700 -0.019 0.000 0.963 13 E HN 0.186 nan 8.360 nan 0.000 0.432 14 P HA 0.218 nan 4.420 nan 0.000 0.274 14 P C -2.463 174.755 177.300 -0.135 0.000 1.246 14 P CA -1.194 61.854 63.100 -0.087 0.000 0.795 14 P CB -0.266 31.398 31.700 -0.059 0.000 1.006 15 P HA 0.359 nan 4.420 nan 0.000 0.277 15 P C -0.542 176.691 177.300 -0.112 0.000 1.240 15 P CA -0.201 62.831 63.100 -0.113 0.000 0.798 15 P CB 0.892 32.550 31.700 -0.069 0.000 0.979 16 R N -0.242 120.184 120.500 -0.124 0.000 2.854 16 R HA 0.360 4.700 4.340 0.000 0.000 0.271 16 R C 0.296 176.630 176.300 0.056 0.000 0.996 16 R CA -0.813 55.274 56.100 -0.022 0.000 0.961 16 R CB 0.474 30.734 30.300 -0.067 0.000 1.182 16 R HN 0.546 nan 8.270 nan 0.000 0.479 17 H N 3.978 123.089 119.070 0.069 0.000 3.070 17 H HA -0.011 4.545 4.556 0.000 0.000 0.313 17 H C -1.346 174.033 175.328 0.086 0.000 0.997 17 H CA -0.641 55.452 56.048 0.075 0.000 1.438 17 H CB 1.171 30.989 29.762 0.093 0.000 1.455 17 H HN 0.373 nan 8.280 nan 0.000 0.575 18 P HA -0.140 nan 4.420 nan 0.000 0.222 18 P C 1.259 178.603 177.300 0.075 0.000 1.147 18 P CA 1.043 64.120 63.100 -0.040 0.000 0.790 18 P CB 0.165 31.798 31.700 -0.111 0.000 0.780 19 S N -1.345 114.474 115.700 0.198 0.000 2.515 19 S HA -0.028 4.442 4.470 0.000 0.000 0.231 19 S C 0.959 175.675 174.600 0.192 0.000 0.987 19 S CA -0.039 58.297 58.200 0.227 0.000 0.936 19 S CB -1.057 62.331 63.200 0.314 0.000 0.766 19 S HN -0.055 nan 8.310 nan 0.000 0.528 20 L N 2.735 124.092 121.223 0.224 0.000 2.513 20 L HA 0.243 4.583 4.340 0.000 0.000 0.272 20 L C 0.436 177.387 176.870 0.136 0.000 1.187 20 L CA 0.359 55.319 54.840 0.199 0.000 0.895 20 L CB 0.103 42.325 42.059 0.271 0.000 1.147 20 L HN 0.288 nan 8.230 nan 0.000 0.483 21 K N 3.395 123.854 120.400 0.098 0.000 2.349 21 K HA 0.295 4.615 4.320 0.000 0.000 0.289 21 K C -1.040 175.546 176.600 -0.023 0.000 1.064 21 K CA -0.454 55.859 56.287 0.043 0.000 0.947 21 K CB 0.494 33.014 32.500 0.032 0.000 1.007 21 K HN 0.388 nan 8.250 nan 0.000 0.478 22 V N 5.745 125.627 119.914 -0.052 0.000 2.385 22 V HA 0.068 4.188 4.120 0.000 0.000 0.269 22 V C 0.604 176.565 176.094 -0.221 0.000 1.043 22 V CA -0.553 61.647 62.300 -0.167 0.000 0.906 22 V CB 1.066 32.855 31.823 -0.056 0.000 0.995 22 V HN 0.868 nan 8.190 nan 0.000 0.467 23 N N 3.069 121.552 118.700 -0.363 0.000 2.415 23 N HA 0.265 5.005 4.740 0.000 0.000 0.174 23 N C 0.315 175.613 175.510 -0.353 0.000 1.048 23 N CA 0.674 53.481 53.050 -0.404 0.000 0.895 23 N CB 1.118 39.181 38.487 -0.706 0.000 1.036 23 N HN 0.747 nan 8.380 nan 0.000 0.449 24 A N -0.017 122.587 122.820 -0.359 0.000 2.517 24 A HA 0.377 4.697 4.320 0.000 0.000 0.297 24 A C 0.526 177.979 177.584 -0.217 0.000 1.050 24 A CA -0.562 51.329 52.037 -0.244 0.000 0.694 24 A CB 1.781 20.657 19.000 -0.205 0.000 1.277 24 A HN -0.043 nan 8.150 nan 0.000 0.400 25 K N 0.566 120.905 120.400 -0.101 0.000 2.098 25 K HA 0.084 4.404 4.320 0.000 0.000 0.203 25 K C -0.110 176.481 176.600 -0.015 0.000 1.051 25 K CA 1.430 57.742 56.287 0.041 0.000 0.957 25 K CB 0.102 32.610 32.500 0.013 0.000 0.738 25 K HN 0.734 nan 8.250 nan 0.000 0.447 26 E N 1.453 121.529 120.200 -0.207 0.000 2.343 26 E HA 0.224 4.574 4.350 0.000 0.000 0.260 26 E C -2.566 173.775 176.600 -0.431 0.000 0.908 26 E CA -2.025 54.035 56.400 -0.567 0.000 0.814 26 E CB 1.899 31.047 29.700 -0.921 0.000 1.302 26 E HN 0.159 nan 8.360 nan 0.000 0.408 27 P HA 0.068 nan 4.420 nan 0.000 0.272 27 P C -0.584 176.716 177.300 -0.000 0.000 1.240 27 P CA -0.443 62.593 63.100 -0.105 0.000 0.791 27 P CB 0.561 32.361 31.700 0.167 0.000 0.978 28 F N 2.219 122.148 119.950 -0.035 0.000 2.502 28 F HA 0.193 4.720 4.527 0.000 0.000 0.371 28 F C 0.355 176.190 175.800 0.058 0.000 1.083 28 F CA 0.185 58.184 58.000 -0.002 0.000 1.174 28 F CB -0.225 38.794 39.000 0.031 0.000 1.096 28 F HN 0.141 nan 8.300 nan 0.000 0.545 29 N N 5.122 123.504 118.700 -0.530 0.000 2.549 29 N HA 0.623 5.363 4.740 0.000 0.000 0.281 29 N C -1.419 173.775 175.510 -0.526 0.000 1.084 29 N CA -0.349 52.523 53.050 -0.296 0.000 0.862 29 N CB 1.772 40.152 38.487 -0.178 0.000 1.333 29 N HN 0.620 nan 8.380 nan 0.000 0.523 30 A N 1.798 124.482 122.820 -0.226 0.000 2.587 30 A HA 0.750 5.070 4.320 0.000 0.000 0.293 30 A C -1.301 176.453 177.584 0.283 0.000 1.087 30 A CA -0.701 51.245 52.037 -0.151 0.000 0.692 30 A CB 1.970 20.749 19.000 -0.370 0.000 1.291 30 A HN 0.611 nan 8.150 nan 0.000 0.407 31 E N 0.819 121.158 120.200 0.232 0.000 2.366 31 E HA 0.657 5.007 4.350 0.000 0.000 0.278 31 E C -3.127 173.580 176.600 0.178 0.000 0.923 31 E CA -2.022 54.547 56.400 0.280 0.000 0.761 31 E CB 2.697 32.599 29.700 0.336 0.000 1.231 31 E HN 0.360 nan 8.360 nan 0.000 0.443 32 P HA 0.185 nan 4.420 nan 0.000 0.272 32 P C -2.428 174.933 177.300 0.102 0.000 1.240 32 P CA -1.489 61.682 63.100 0.118 0.000 0.791 32 P CB -0.333 31.421 31.700 0.089 0.000 0.978 33 P HA 0.156 nan 4.420 nan 0.000 0.271 33 P C 1.169 178.514 177.300 0.075 0.000 1.226 33 P CA -0.049 63.098 63.100 0.080 0.000 0.765 33 P CB 0.519 32.263 31.700 0.073 0.000 0.835 34 R N 2.909 123.458 120.500 0.081 0.000 2.265 34 R HA -0.281 4.059 4.340 0.000 0.000 0.256 34 R C 1.952 178.286 176.300 0.057 0.000 1.120 34 R CA 2.998 59.148 56.100 0.083 0.000 0.956 34 R CB -0.865 29.484 30.300 0.082 0.000 0.925 34 R HN 0.622 nan 8.270 nan 0.000 0.448 35 S N -1.151 114.575 115.700 0.044 0.000 2.474 35 S HA -0.007 4.463 4.470 0.000 0.000 0.235 35 S C 1.759 176.371 174.600 0.020 0.000 0.997 35 S CA 0.830 59.044 58.200 0.024 0.000 0.949 35 S CB 0.278 63.492 63.200 0.024 0.000 0.766 35 S HN 0.517 nan 8.310 nan 0.000 0.517 36 A N 0.981 123.821 122.820 0.034 0.000 2.169 36 A HA 0.467 4.787 4.320 0.000 0.000 0.210 36 A C 1.863 179.471 177.584 0.040 0.000 1.168 36 A CA -0.138 51.917 52.037 0.029 0.000 0.813 36 A CB -0.445 18.573 19.000 0.029 0.000 0.861 36 A HN 0.436 nan 8.150 nan 0.000 0.481 37 L N -0.430 120.829 121.223 0.059 0.000 2.081 37 L HA -0.129 4.211 4.340 0.000 0.000 0.212 37 L C 1.600 178.537 176.870 0.111 0.000 1.080 37 L CA 1.630 56.532 54.840 0.104 0.000 0.754 37 L CB 0.033 42.172 42.059 0.132 0.000 0.893 37 L HN 0.257 nan 8.230 nan 0.000 0.433 38 V N -1.572 118.348 119.914 0.010 0.000 3.214 38 V HA 0.061 4.181 4.120 0.000 0.000 0.330 38 V C 1.782 177.835 176.094 -0.069 0.000 1.403 38 V CA 0.369 62.606 62.300 -0.105 0.000 1.143 38 V CB 0.884 32.596 31.823 -0.185 0.000 1.098 38 V HN 0.296 nan 8.190 nan 0.000 0.463 39 S N 0.630 116.325 115.700 -0.008 0.000 2.436 39 S HA 0.028 4.498 4.470 0.000 0.000 0.228 39 S C 0.913 175.527 174.600 0.023 0.000 1.014 39 S CA 0.857 59.056 58.200 -0.001 0.000 0.950 39 S CB 0.086 63.293 63.200 0.012 0.000 0.784 39 S HN 0.733 nan 8.310 nan 0.000 0.504 40 S N -0.457 115.280 115.700 0.062 0.000 2.549 40 S HA 0.516 4.986 4.470 0.000 0.000 0.280 40 S C 0.128 174.855 174.600 0.211 0.000 1.109 40 S CA -0.814 57.452 58.200 0.110 0.000 0.905 40 S CB 1.006 64.260 63.200 0.090 0.000 1.081 40 S HN 0.147 nan 8.310 nan 0.000 0.477 41 Y N 3.503 123.873 120.300 0.117 0.000 2.181 41 Y HA 0.170 4.720 4.550 0.000 0.000 0.288 41 Y C 0.504 176.621 175.900 0.361 0.000 1.146 41 Y CA 1.234 59.471 58.100 0.229 0.000 1.164 41 Y CB -0.295 38.254 38.460 0.147 0.000 0.982 41 Y HN 0.527 nan 8.280 nan 0.000 0.515 42 V N 2.475 122.423 119.914 0.056 0.000 2.364 42 V HA 0.151 4.271 4.120 0.000 0.000 0.272 42 V C 0.079 176.171 176.094 -0.004 0.000 1.036 42 V CA -0.553 61.690 62.300 -0.094 0.000 0.880 42 V CB 0.811 32.580 31.823 -0.089 0.000 0.991 42 V HN 0.167 nan 8.190 nan 0.000 0.460 43 T N 9.099 123.636 114.554 -0.028 0.000 2.799 43 T HA 0.221 4.571 4.350 0.000 0.000 0.296 43 T C -2.323 172.396 174.700 0.033 0.000 0.947 43 T CA -0.607 61.506 62.100 0.021 0.000 1.141 43 T CB 0.808 69.646 68.868 -0.050 0.000 0.891 43 T HN 0.448 nan 8.240 nan 0.000 0.533 44 P HA 0.148 nan 4.420 nan 0.000 0.271 44 P C 1.083 178.398 177.300 0.026 0.000 1.218 44 P CA -0.397 62.698 63.100 -0.008 0.000 0.780 44 P CB 0.562 32.250 31.700 -0.020 0.000 0.901 45 V N 1.823 121.715 119.914 -0.037 0.000 2.324 45 V HA -0.285 3.835 4.120 0.000 0.000 0.250 45 V C 1.673 177.822 176.094 0.092 0.000 1.060 45 V CA 2.161 64.433 62.300 -0.047 0.000 1.042 45 V CB -1.043 30.717 31.823 -0.106 0.000 0.650 45 V HN 0.566 nan 8.190 nan 0.000 0.450 46 D N -0.063 120.374 120.400 0.061 0.000 2.158 46 D HA -0.153 4.487 4.640 0.000 0.000 0.197 46 D C 1.729 178.079 176.300 0.084 0.000 0.995 46 D CA 1.466 55.512 54.000 0.077 0.000 0.846 46 D CB -0.133 40.632 40.800 -0.058 0.000 0.941 46 D HN 0.412 nan 8.370 nan 0.000 0.456 47 L N -1.234 120.020 121.223 0.052 0.000 2.693 47 L HA 0.191 4.531 4.340 0.000 0.000 0.235 47 L C 0.344 177.300 176.870 0.144 0.000 1.127 47 L CA -0.530 54.348 54.840 0.064 0.000 0.914 47 L CB 0.234 42.283 42.059 -0.017 0.000 1.193 47 L HN -0.126 nan 8.230 nan 0.000 0.502 48 F N 1.690 121.667 119.950 0.045 0.000 2.495 48 F HA 0.151 4.678 4.527 0.000 0.000 0.365 48 F C 0.739 176.645 175.800 0.177 0.000 1.090 48 F CA -1.129 56.893 58.000 0.038 0.000 1.235 48 F CB 0.268 39.162 39.000 -0.177 0.000 1.119 48 F HN 0.016 nan 8.300 nan 0.000 0.562 49 Y N 3.160 123.476 120.300 0.026 0.000 2.426 49 Y HA 0.370 4.920 4.550 0.000 0.000 0.344 49 Y C -0.842 175.288 175.900 0.382 0.000 1.256 49 Y CA -0.980 57.215 58.100 0.160 0.000 1.451 49 Y CB 0.440 38.878 38.460 -0.036 0.000 1.342 49 Y HN 0.515 nan 8.280 nan 0.000 0.600 50 K N 3.598 124.145 120.400 0.245 0.000 2.450 50 K HA 0.425 4.745 4.320 0.000 0.000 0.257 50 K C -1.089 175.627 176.600 0.194 0.000 0.953 50 K CA -0.848 55.526 56.287 0.144 0.000 0.844 50 K CB 1.342 34.019 32.500 0.294 0.000 1.103 50 K HN 0.552 nan 8.250 nan 0.000 0.429 51 R N 3.386 123.933 120.500 0.078 0.000 2.502 51 R HA 0.407 4.747 4.340 0.000 0.000 0.298 51 R C -1.501 174.862 176.300 0.104 0.000 1.018 51 R CA -0.425 55.783 56.100 0.179 0.000 0.899 51 R CB 0.929 31.339 30.300 0.184 0.000 1.181 51 R HN 0.795 nan 8.270 nan 0.000 0.444 52 N N 2.314 121.101 118.700 0.145 0.000 2.235 52 N HA 0.253 4.993 4.740 0.000 0.000 0.293 52 N C 0.058 175.645 175.510 0.129 0.000 1.083 52 N CA -0.613 52.550 53.050 0.189 0.000 0.801 52 N CB 1.801 40.458 38.487 0.282 0.000 1.559 52 N HN 0.563 nan 8.380 nan 0.000 0.472 53 H N 0.005 119.144 119.070 0.115 0.000 2.592 53 H HA 0.243 4.799 4.556 0.000 0.000 0.265 53 H C 0.817 176.277 175.328 0.219 0.000 0.955 53 H CA 0.222 56.365 56.048 0.158 0.000 1.175 53 H CB 1.417 31.246 29.762 0.111 0.000 1.433 53 H HN 0.648 nan 8.280 nan 0.000 0.537 54 G N 0.634 109.629 108.800 0.325 0.000 2.663 54 G HA2 0.321 4.281 3.960 0.000 0.000 0.299 54 G HA3 0.321 4.281 3.960 0.000 0.000 0.299 54 G C -2.981 172.073 174.900 0.256 0.000 1.372 54 G CA -1.201 44.069 45.100 0.282 0.000 0.781 54 G HN -0.222 nan 8.290 nan 0.000 0.491 55 P HA 0.255 nan 4.420 nan 0.000 0.269 55 P C -0.070 177.094 177.300 -0.226 0.000 1.209 55 P CA -0.266 62.755 63.100 -0.131 0.000 0.776 55 P CB 0.618 31.988 31.700 -0.549 0.000 0.876 56 I N 3.837 124.277 120.570 -0.216 0.000 2.416 56 I HA 0.178 4.348 4.170 0.000 0.000 0.288 56 I C -2.009 173.778 176.117 -0.551 0.000 1.051 56 I CA -2.687 58.327 61.300 -0.477 0.000 1.375 56 I CB 0.024 37.925 38.000 -0.166 0.000 1.407 56 I HN 0.137 nan 8.210 nan 0.000 0.516 57 P HA 0.193 nan 4.420 nan 0.000 0.269 57 P C -0.447 176.679 177.300 -0.289 0.000 1.209 57 P CA -0.090 62.664 63.100 -0.577 0.000 0.776 57 P CB 0.804 32.079 31.700 -0.710 0.000 0.876 58 I N 2.695 123.178 120.570 -0.144 0.000 2.433 58 I HA 0.286 4.456 4.170 0.000 0.000 0.292 58 I C -1.136 174.995 176.117 0.023 0.000 1.001 58 I CA -0.801 60.479 61.300 -0.033 0.000 1.119 58 I CB 1.652 39.630 38.000 -0.037 0.000 1.289 58 I HN -0.057 nan 8.210 nan 0.000 0.438 59 V N 7.699 127.675 119.914 0.103 0.000 2.364 59 V HA 0.197 4.317 4.120 0.000 0.000 0.272 59 V C 0.330 176.500 176.094 0.126 0.000 1.036 59 V CA 0.009 62.387 62.300 0.131 0.000 0.880 59 V CB 1.034 32.983 31.823 0.210 0.000 0.991 59 V HN 0.949 nan 8.190 nan 0.000 0.460 60 D N 2.241 122.707 120.400 0.109 0.000 2.240 60 D HA -0.040 4.600 4.640 0.000 0.000 0.206 60 D C 0.804 177.182 176.300 0.131 0.000 0.963 60 D CA 0.680 54.735 54.000 0.092 0.000 0.863 60 D CB 0.175 41.017 40.800 0.070 0.000 0.973 60 D HN 0.657 nan 8.370 nan 0.000 0.501 61 H N -0.483 118.635 119.070 0.079 0.000 3.108 61 H HA 0.160 4.716 4.556 0.000 0.000 0.301 61 H C 0.122 175.516 175.328 0.109 0.000 1.139 61 H CA -0.773 55.327 56.048 0.086 0.000 1.552 61 H CB 1.091 30.898 29.762 0.075 0.000 1.663 61 H HN -0.017 nan 8.280 nan 0.000 0.517 62 L N 3.018 124.441 121.223 0.333 0.000 2.012 62 L HA -0.118 4.222 4.340 0.000 0.000 0.210 62 L C 0.333 177.280 176.870 0.129 0.000 1.073 62 L CA 1.857 56.807 54.840 0.183 0.000 0.748 62 L CB -0.332 41.844 42.059 0.195 0.000 0.891 62 L HN 0.666 nan 8.230 nan 0.000 0.431 63 Q N -0.796 119.038 119.800 0.057 0.000 2.327 63 Q HA 0.370 4.710 4.340 0.000 0.000 0.254 63 Q C 1.135 177.051 176.000 -0.140 0.000 0.952 63 Q CA 0.860 56.647 55.803 -0.027 0.000 0.884 63 Q CB 0.800 29.485 28.738 -0.088 0.000 1.224 63 Q HN 0.445 nan 8.270 nan 0.000 0.422 64 S N 0.162 115.939 115.700 0.130 0.000 1.895 64 S HA -0.268 4.202 4.470 0.000 0.000 0.245 64 S C -0.102 174.612 174.600 0.192 0.000 1.057 64 S CA 0.582 58.910 58.200 0.214 0.000 1.369 64 S CB -1.909 61.249 63.200 -0.069 0.000 1.690 64 S HN 0.724 nan 8.310 nan 0.000 0.555 65 Y N 4.214 124.538 120.300 0.041 0.000 2.511 65 Y HA 0.512 5.062 4.550 0.000 0.000 0.332 65 Y C 0.218 175.987 175.900 -0.217 0.000 1.177 65 Y CA 0.853 58.913 58.100 -0.066 0.000 1.422 65 Y CB 0.885 39.294 38.460 -0.084 0.000 1.271 65 Y HN 0.903 nan 8.280 nan 0.000 0.550 66 S N 4.192 119.139 115.700 -1.256 0.000 2.570 66 S HA 0.707 5.177 4.470 0.000 0.000 0.270 66 S C -1.760 172.109 174.600 -1.218 0.000 1.149 66 S CA -1.044 56.384 58.200 -1.286 0.000 0.837 66 S CB 1.073 63.415 63.200 -1.430 0.000 1.124 66 S HN 0.609 nan 8.310 nan 0.000 0.465 67 V N 1.722 121.214 119.914 -0.704 0.000 2.427 67 V HA 0.547 4.667 4.120 0.000 0.000 0.286 67 V C 0.133 176.065 176.094 -0.270 0.000 1.034 67 V CA -0.464 61.623 62.300 -0.354 0.000 0.893 67 V CB 1.305 33.061 31.823 -0.112 0.000 0.982 67 V HN 0.984 nan 8.190 nan 0.000 0.452 68 T N 6.178 120.614 114.554 -0.196 0.000 2.744 68 T HA 0.527 4.877 4.350 0.000 0.000 0.291 68 T C -0.183 174.471 174.700 -0.077 0.000 0.957 68 T CA -0.173 61.842 62.100 -0.141 0.000 1.002 68 T CB 0.644 69.435 68.868 -0.128 0.000 0.919 68 T HN 0.375 nan 8.240 nan 0.000 0.468 69 L N 5.003 126.190 121.223 -0.061 0.000 2.312 69 L HA 0.336 4.676 4.340 0.000 0.000 0.287 69 L C 1.029 177.878 176.870 -0.036 0.000 1.091 69 L CA -0.013 54.805 54.840 -0.036 0.000 0.846 69 L CB 0.110 42.156 42.059 -0.021 0.000 1.219 69 L HN 0.795 nan 8.230 nan 0.000 0.439 70 T N -0.223 114.308 114.554 -0.038 0.000 2.718 70 T HA 0.918 5.268 4.350 0.000 0.000 0.267 70 T C 0.512 175.192 174.700 -0.035 0.000 0.957 70 T CA -0.307 61.772 62.100 -0.035 0.000 1.025 70 T CB 1.335 70.182 68.868 -0.036 0.000 1.355 70 T HN 0.768 nan 8.240 nan 0.000 0.572 71 G N 0.214 108.995 108.800 -0.031 0.000 2.553 71 G HA2 -0.116 3.844 3.960 0.000 0.000 0.242 71 G HA3 -0.116 3.844 3.960 0.000 0.000 0.242 71 G C -0.347 174.538 174.900 -0.025 0.000 1.277 71 G CA -0.356 44.726 45.100 -0.030 0.000 0.910 71 G HN 0.878 nan 8.290 nan 0.000 0.576 72 L N 0.420 121.628 121.223 -0.025 0.000 3.864 72 L HA 0.424 4.764 4.340 0.000 0.000 0.244 72 L C 0.663 177.520 176.870 -0.022 0.000 1.511 72 L CA 0.728 55.555 54.840 -0.022 0.000 1.053 72 L CB -1.826 40.220 42.059 -0.022 0.000 1.460 72 L HN 0.508 nan 8.230 nan 0.000 0.447 73 I N -1.102 119.457 120.570 -0.019 0.000 2.647 73 I HA 0.194 4.364 4.170 0.000 0.000 0.295 73 I C 1.080 177.189 176.117 -0.012 0.000 1.078 73 I CA -0.323 60.968 61.300 -0.017 0.000 1.048 73 I CB 2.014 40.002 38.000 -0.019 0.000 1.239 73 I HN 0.172 nan 8.210 nan 0.000 0.421 74 Q N 3.637 123.431 119.800 -0.010 0.000 2.014 74 Q HA -0.059 4.281 4.340 0.000 0.000 0.207 74 Q C -0.040 175.957 176.000 -0.006 0.000 0.993 74 Q CA 2.064 57.863 55.803 -0.007 0.000 0.850 74 Q CB -0.080 28.655 28.738 -0.004 0.000 0.916 74 Q HN 0.654 nan 8.270 nan 0.000 0.417 75 N N 0.193 118.891 118.700 -0.005 0.000 2.776 75 N HA 0.281 5.021 4.740 0.000 0.000 0.245 75 N C -2.755 172.751 175.510 -0.005 0.000 1.121 75 N CA -1.470 51.578 53.050 -0.003 0.000 0.852 75 N CB 1.518 40.005 38.487 0.001 0.000 1.142 75 N HN 0.002 nan 8.380 nan 0.000 0.514 76 P HA -0.082 nan 4.420 nan 0.000 0.243 76 P C -0.089 177.203 177.300 -0.013 0.000 1.134 76 P CA 0.437 63.528 63.100 -0.015 0.000 1.109 76 P CB 0.085 31.774 31.700 -0.018 0.000 1.140 77 R N 2.953 123.446 120.500 -0.012 0.000 2.574 77 R HA 0.457 4.797 4.340 0.000 0.000 0.266 77 R C 0.234 176.517 176.300 -0.028 0.000 1.157 77 R CA -0.508 55.589 56.100 -0.006 0.000 1.187 77 R CB 0.762 31.066 30.300 0.006 0.000 1.179 77 R HN 0.215 nan 8.270 nan 0.000 0.600 78 K N 1.351 121.736 120.400 -0.025 0.000 2.565 78 K HA 0.322 4.642 4.320 0.000 0.000 0.249 78 K C -1.567 174.970 176.600 -0.105 0.000 0.958 78 K CA -0.372 55.852 56.287 -0.104 0.000 0.806 78 K CB 0.964 33.395 32.500 -0.115 0.000 1.194 78 K HN 0.363 nan 8.250 nan 0.000 0.434 79 L N 5.517 126.628 121.223 -0.186 0.000 2.298 79 L HA 0.495 4.835 4.340 0.000 0.000 0.284 79 L C -0.608 176.131 176.870 -0.218 0.000 1.013 79 L CA -0.913 53.870 54.840 -0.094 0.000 0.824 79 L CB 0.678 42.717 42.059 -0.033 0.000 1.221 79 L HN 0.556 nan 8.230 nan 0.000 0.418 80 F N 2.353 122.278 119.950 -0.042 0.000 2.370 80 F HA 0.198 4.725 4.527 0.000 0.000 0.319 80 F C 1.453 177.266 175.800 0.022 0.000 1.129 80 F CA -0.307 57.678 58.000 -0.025 0.000 1.109 80 F CB 0.742 39.723 39.000 -0.032 0.000 1.262 80 F HN 0.356 nan 8.300 nan 0.000 0.534 81 I N 1.403 122.116 120.570 0.239 0.000 2.361 81 I HA -0.246 3.924 4.170 0.000 0.000 0.251 81 I C 2.309 178.433 176.117 0.011 0.000 1.133 81 I CA 1.454 62.825 61.300 0.118 0.000 1.413 81 I CB -0.645 37.404 38.000 0.082 0.000 1.073 81 I HN 0.652 nan 8.210 nan 0.000 0.424 82 K N 0.689 121.123 120.400 0.058 0.000 2.032 82 K HA -0.239 4.081 4.320 0.000 0.000 0.209 82 K C 1.564 178.168 176.600 0.007 0.000 1.048 82 K CA 1.984 58.276 56.287 0.008 0.000 0.927 82 K CB -0.048 32.464 32.500 0.020 0.000 0.712 82 K HN 0.269 nan 8.250 nan 0.000 0.441 83 D N 0.837 121.273 120.400 0.061 0.000 2.144 83 D HA -0.147 4.493 4.640 0.000 0.000 0.199 83 D C 1.981 178.308 176.300 0.044 0.000 0.984 83 D CA 0.893 54.929 54.000 0.060 0.000 0.834 83 D CB -0.058 40.802 40.800 0.101 0.000 0.955 83 D HN 0.246 nan 8.370 nan 0.000 0.465 84 I N 0.640 121.232 120.570 0.037 0.000 2.252 84 I HA -0.145 4.025 4.170 0.000 0.000 0.245 84 I C 2.195 178.324 176.117 0.020 0.000 1.102 84 I CA 0.847 62.182 61.300 0.059 0.000 1.385 84 I CB -0.626 37.429 38.000 0.092 0.000 1.064 84 I HN -0.048 nan 8.210 nan 0.000 0.414 85 R N 0.901 121.294 120.500 -0.179 0.000 2.237 85 R HA -0.076 4.264 4.340 0.000 0.000 0.219 85 R C 2.239 178.513 176.300 -0.044 0.000 1.080 85 R CA 1.328 57.265 56.100 -0.273 0.000 0.995 85 R CB -0.143 29.913 30.300 -0.406 0.000 0.875 85 R HN 0.461 nan 8.270 nan 0.000 0.462 86 S N -0.498 115.197 115.700 -0.008 0.000 2.528 86 S HA 0.081 4.551 4.470 0.000 0.000 0.219 86 S C 0.748 175.375 174.600 0.045 0.000 0.985 86 S CA -0.190 58.020 58.200 0.017 0.000 0.914 86 S CB 0.126 63.334 63.200 0.012 0.000 0.776 86 S HN -0.037 nan 8.310 nan 0.000 0.526 87 L N 2.715 123.983 121.223 0.074 0.000 2.472 87 L HA 0.459 4.799 4.340 0.000 0.000 0.260 87 L C -2.369 174.561 176.870 0.101 0.000 1.209 87 L CA -2.117 52.780 54.840 0.096 0.000 0.817 87 L CB -0.564 41.572 42.059 0.127 0.000 1.106 87 L HN 0.036 nan 8.230 nan 0.000 0.479 88 P HA 0.078 nan 4.420 nan 0.000 0.266 88 P C -0.860 176.435 177.300 -0.009 0.000 1.215 88 P CA -0.130 62.975 63.100 0.008 0.000 0.763 88 P CB 0.231 31.942 31.700 0.018 0.000 0.806 89 K N 3.660 124.014 120.400 -0.075 0.000 2.322 89 K HA 0.226 4.546 4.320 0.000 0.000 0.283 89 K C -0.988 175.430 176.600 -0.304 0.000 1.042 89 K CA -0.089 56.173 56.287 -0.040 0.000 0.958 89 K CB 0.148 32.673 32.500 0.042 0.000 0.984 89 K HN 0.314 nan 8.250 nan 0.000 0.473 90 Y N 2.036 122.347 120.300 0.018 0.000 2.485 90 Y HA 0.297 4.847 4.550 0.000 0.000 0.345 90 Y C -0.338 175.557 175.900 -0.007 0.000 0.998 90 Y CA -0.843 57.266 58.100 0.015 0.000 1.059 90 Y CB 2.125 40.599 38.460 0.023 0.000 1.234 90 Y HN 0.601 nan 8.280 nan 0.000 0.461 91 N N 1.093 119.900 118.700 0.177 0.000 2.479 91 N HA 0.578 5.318 4.740 0.000 0.000 0.261 91 N C -1.796 173.809 175.510 0.158 0.000 0.979 91 N CA -0.446 52.672 53.050 0.113 0.000 0.930 91 N CB 1.558 40.083 38.487 0.064 0.000 1.172 91 N HN 0.195 nan 8.380 nan 0.000 0.499 92 V N 1.914 121.926 119.914 0.164 0.000 2.448 92 V HA 0.358 4.478 4.120 0.000 0.000 0.295 92 V C 0.153 176.384 176.094 0.227 0.000 1.025 92 V CA -0.575 61.850 62.300 0.210 0.000 0.859 92 V CB 1.802 33.730 31.823 0.174 0.000 0.988 92 V HN 0.570 nan 8.190 nan 0.000 0.431 93 T N 4.669 119.362 114.554 0.233 0.000 2.771 93 T HA 0.704 5.054 4.350 0.000 0.000 0.291 93 T C -0.025 174.847 174.700 0.286 0.000 0.954 93 T CA -0.052 62.156 62.100 0.179 0.000 1.045 93 T CB 1.027 69.992 68.868 0.161 0.000 0.917 93 T HN 1.029 nan 8.240 nan 0.000 0.484 94 A N 3.033 126.008 122.820 0.258 0.000 2.513 94 A HA 0.615 4.935 4.320 0.000 0.000 0.296 94 A C -0.139 177.603 177.584 0.263 0.000 1.052 94 A CA -0.819 51.409 52.037 0.318 0.000 0.714 94 A CB 1.299 20.451 19.000 0.253 0.000 1.279 94 A HN 0.595 nan 8.150 nan 0.000 0.397 95 T N 2.928 117.566 114.554 0.140 0.000 2.771 95 T HA 0.502 4.852 4.350 0.000 0.000 0.291 95 T C -0.120 174.622 174.700 0.070 0.000 0.954 95 T CA 0.123 62.211 62.100 -0.020 0.000 1.045 95 T CB 0.068 68.845 68.868 -0.151 0.000 0.917 95 T HN 0.430 nan 8.240 nan 0.000 0.484 96 L N 4.090 125.379 121.223 0.111 0.000 2.264 96 L HA 0.464 4.804 4.340 0.000 0.000 0.289 96 L C 0.303 177.133 176.870 -0.067 0.000 1.044 96 L CA -0.460 54.434 54.840 0.090 0.000 0.807 96 L CB 1.184 43.417 42.059 0.290 0.000 1.192 96 L HN 0.531 nan 8.230 nan 0.000 0.425 97 Q N 3.061 122.699 119.800 -0.269 0.000 2.333 97 Q HA 0.288 4.628 4.340 0.000 0.000 0.267 97 Q C -1.111 174.602 176.000 -0.478 0.000 1.012 97 Q CA -0.640 54.867 55.803 -0.493 0.000 0.824 97 Q CB 2.399 30.728 28.738 -0.682 0.000 1.290 97 Q HN 0.748 nan 8.270 nan 0.000 0.449 98 C N 3.034 122.015 119.300 -0.531 0.000 2.593 98 C HA 0.542 5.002 4.460 0.000 0.000 0.409 98 C C 1.716 176.462 174.990 -0.408 0.000 1.304 98 C CA 0.313 59.072 59.018 -0.432 0.000 2.007 98 C CB -0.157 27.220 27.740 -0.606 0.000 2.614 98 C HN 1.010 nan 8.230 nan 0.000 0.585 99 A N 4.128 126.796 122.820 -0.253 0.000 2.070 99 A HA 0.078 4.398 4.320 0.000 0.000 0.220 99 A C 2.105 179.650 177.584 -0.065 0.000 1.159 99 A CA 1.870 53.840 52.037 -0.112 0.000 0.656 99 A CB -0.855 18.188 19.000 0.072 0.000 0.800 99 A HN 1.320 nan 8.150 nan 0.000 0.453 100 G N -0.271 108.458 108.800 -0.118 0.000 2.534 100 G HA2 -0.113 3.847 3.960 0.000 0.000 0.217 100 G HA3 -0.113 3.847 3.960 0.000 0.000 0.217 100 G C 0.730 175.496 174.900 -0.223 0.000 1.128 100 G CA 0.314 45.348 45.100 -0.109 0.000 0.784 100 G HN 0.537 nan 8.290 nan 0.000 0.542 101 N N 0.769 119.236 118.700 -0.389 0.000 2.219 101 N HA -0.098 4.642 4.740 0.000 0.000 0.263 101 N C 1.018 176.500 175.510 -0.047 0.000 1.269 101 N CA 0.441 53.336 53.050 -0.258 0.000 0.831 101 N CB -0.036 38.279 38.487 -0.286 0.000 1.059 101 N HN 0.368 nan 8.380 nan 0.000 0.475 102 R N -0.008 120.519 120.500 0.045 0.000 3.875 102 R HA -0.289 4.051 4.340 0.000 0.000 0.321 102 R C 1.223 177.577 176.300 0.090 0.000 1.196 102 R CA 1.110 57.248 56.100 0.065 0.000 0.868 102 R CB -1.473 28.840 30.300 0.021 0.000 1.333 102 R HN 0.713 nan 8.270 nan 0.000 0.522 103 R N 0.763 121.350 120.500 0.145 0.000 2.092 103 R HA -0.097 4.243 4.340 0.000 0.000 0.231 103 R C 1.411 177.783 176.300 0.120 0.000 1.119 103 R CA 2.032 58.211 56.100 0.133 0.000 0.970 103 R CB -0.138 30.292 30.300 0.217 0.000 0.864 103 R HN 0.223 nan 8.270 nan 0.000 0.440 104 T N 0.721 115.353 114.554 0.130 0.000 2.720 104 T HA -0.151 4.199 4.350 0.000 0.000 0.268 104 T C 1.763 176.525 174.700 0.105 0.000 1.037 104 T CA 1.544 63.704 62.100 0.100 0.000 1.144 104 T CB -0.278 68.634 68.868 0.073 0.000 0.864 104 T HN 0.508 nan 8.240 nan 0.000 0.444 105 A N 0.827 123.709 122.820 0.102 0.000 2.015 105 A HA 0.047 4.367 4.320 0.000 0.000 0.219 105 A C 2.236 179.899 177.584 0.132 0.000 1.163 105 A CA 1.437 53.540 52.037 0.109 0.000 0.646 105 A CB -0.611 18.450 19.000 0.101 0.000 0.806 105 A HN 0.535 nan 8.150 nan 0.000 0.448 106 M N -0.766 118.910 119.600 0.127 0.000 2.254 106 M HA -0.084 4.396 4.480 0.000 0.000 0.265 106 M C 2.249 178.732 176.300 0.305 0.000 1.066 106 M CA 1.720 57.124 55.300 0.172 0.000 1.123 106 M CB -0.020 32.593 32.600 0.022 0.000 1.388 106 M HN 0.464 nan 8.290 nan 0.000 0.425 107 S N 0.319 116.153 115.700 0.224 0.000 2.377 107 S HA -0.118 4.352 4.470 0.000 0.000 0.223 107 S C 1.829 176.559 174.600 0.217 0.000 1.030 107 S CA 1.199 59.551 58.200 0.253 0.000 0.970 107 S CB -0.174 63.126 63.200 0.167 0.000 0.830 107 S HN 0.503 nan 8.310 nan 0.000 0.473 108 K N 0.220 120.714 120.400 0.158 0.000 2.173 108 K HA -0.106 4.214 4.320 0.000 0.000 0.207 108 K C 1.864 178.531 176.600 0.111 0.000 1.046 108 K CA 1.681 58.038 56.287 0.116 0.000 0.929 108 K CB -0.251 32.308 32.500 0.099 0.000 0.720 108 K HN 0.311 nan 8.250 nan 0.000 0.453 109 V N -0.355 119.649 119.914 0.150 0.000 2.446 109 V HA -0.027 4.093 4.120 0.000 0.000 0.244 109 V C 0.817 176.929 176.094 0.029 0.000 1.039 109 V CA 0.777 63.134 62.300 0.095 0.000 1.045 109 V CB -0.138 31.761 31.823 0.126 0.000 0.681 109 V HN 0.209 nan 8.190 nan 0.000 0.459 110 R N 0.347 120.918 120.500 0.119 0.000 2.522 110 R HA 0.270 4.610 4.340 0.000 0.000 0.273 110 R C -0.878 175.631 176.300 0.347 0.000 1.133 110 R CA -0.511 55.572 56.100 -0.027 0.000 0.969 110 R CB 1.224 31.120 30.300 -0.674 0.000 1.235 110 R HN 0.332 nan 8.270 nan 0.000 0.433 111 N N 1.940 120.789 118.700 0.248 0.000 2.454 111 N HA 0.089 4.829 4.740 0.000 0.000 0.260 111 N C -0.773 174.998 175.510 0.435 0.000 1.218 111 N CA 0.066 53.289 53.050 0.289 0.000 0.904 111 N CB 1.056 39.650 38.487 0.178 0.000 1.065 111 N HN 0.302 nan 8.380 nan 0.000 0.462 112 V N 3.442 123.557 119.914 0.335 0.000 2.555 112 V HA 0.541 4.661 4.120 0.000 0.000 0.302 112 V C -0.350 175.879 176.094 0.225 0.000 1.038 112 V CA -0.992 61.476 62.300 0.280 0.000 0.887 112 V CB 1.286 33.164 31.823 0.092 0.000 0.991 112 V HN 0.678 nan 8.190 nan 0.000 0.434 113 R N 4.729 125.394 120.500 0.276 0.000 2.401 113 R HA 0.647 4.987 4.340 0.000 0.000 0.299 113 R C 0.442 176.863 176.300 0.201 0.000 1.064 113 R CA 0.586 56.813 56.100 0.213 0.000 1.000 113 R CB 0.604 31.028 30.300 0.207 0.000 0.973 113 R HN 1.367 nan 8.270 nan 0.000 0.438 114 G N 0.785 109.667 108.800 0.137 0.000 2.361 114 G HA2 0.017 3.977 3.960 0.000 0.000 0.305 114 G HA3 0.017 3.977 3.960 0.000 0.000 0.305 114 G C -1.129 173.806 174.900 0.058 0.000 1.367 114 G CA -1.158 44.020 45.100 0.130 0.000 0.951 114 G HN 0.345 nan 8.290 nan 0.000 0.615 115 V N 0.721 120.654 119.914 0.031 0.000 2.673 115 V HA 0.453 4.573 4.120 0.000 0.000 0.303 115 V C 1.608 177.563 176.094 -0.231 0.000 1.046 115 V CA 0.798 63.011 62.300 -0.144 0.000 1.126 115 V CB 0.960 32.665 31.823 -0.196 0.000 0.934 115 V HN 1.387 nan 8.190 nan 0.000 0.487 116 G N 3.718 112.322 108.800 -0.327 0.000 2.432 116 G HA2 0.421 4.381 3.960 0.000 0.000 0.257 116 G HA3 0.421 4.381 3.960 0.000 0.000 0.257 116 G C -1.254 173.338 174.900 -0.512 0.000 1.238 116 G CA -0.326 44.623 45.100 -0.251 0.000 0.838 116 G HN 0.691 nan 8.290 nan 0.000 0.547 117 W N 0.841 122.143 121.300 0.003 0.000 3.022 117 W HA 0.417 5.077 4.660 0.000 0.000 0.335 117 W C 0.031 176.546 176.519 -0.007 0.000 1.133 117 W CA -0.643 56.694 57.345 -0.013 0.000 1.219 117 W CB 2.101 31.543 29.460 -0.031 0.000 1.409 117 W HN 0.674 nan 8.180 nan 0.000 0.507 118 D N 0.031 120.564 120.400 0.222 0.000 2.279 118 D HA 0.167 4.807 4.640 0.000 0.000 0.285 118 D C 0.735 177.115 176.300 0.132 0.000 1.167 118 D CA 0.130 54.215 54.000 0.142 0.000 1.064 118 D CB 0.571 41.435 40.800 0.108 0.000 1.108 118 D HN 0.096 nan 8.370 nan 0.000 0.428 119 V N -0.367 119.611 119.914 0.107 0.000 3.528 119 V HA 0.208 4.328 4.120 0.000 0.000 0.294 119 V C 0.589 176.779 176.094 0.159 0.000 1.404 119 V CA 0.376 62.736 62.300 0.100 0.000 1.065 119 V CB 0.629 32.480 31.823 0.046 0.000 0.904 119 V HN 0.324 nan 8.190 nan 0.000 0.435 120 S N 1.098 116.849 115.700 0.086 0.000 2.601 120 S HA 0.371 4.841 4.470 0.000 0.000 0.244 120 S C 0.971 175.449 174.600 -0.202 0.000 1.001 120 S CA 0.358 58.558 58.200 -0.000 0.000 0.984 120 S CB 0.675 63.918 63.200 0.072 0.000 0.842 120 S HN 0.447 nan 8.310 nan 0.000 0.474 121 A N 2.065 124.665 122.820 -0.366 0.000 3.077 121 A HA 0.634 4.954 4.320 0.000 0.000 0.255 121 A C 0.052 176.775 177.584 -1.436 0.000 1.728 121 A CA -0.074 51.371 52.037 -0.986 0.000 1.383 121 A CB -0.645 17.690 19.000 -1.109 0.000 1.097 121 A HN 0.600 nan 8.150 nan 0.000 0.634 122 I N -0.837 118.965 120.570 -1.280 0.000 2.800 122 I HA 0.629 4.799 4.170 0.000 0.000 0.294 122 I C -0.553 175.080 176.117 -0.807 0.000 1.538 122 I CA -0.282 60.446 61.300 -0.952 0.000 1.010 122 I CB 2.118 39.672 38.000 -0.744 0.000 1.381 122 I HN 0.427 nan 8.210 nan 0.000 0.462 123 G N 3.574 111.833 108.800 -0.901 0.000 2.703 123 G HA2 0.384 4.344 3.960 0.000 0.000 0.294 123 G HA3 0.384 4.344 3.960 0.000 0.000 0.294 123 G C -2.436 171.878 174.900 -0.975 0.000 1.451 123 G CA -0.670 43.620 45.100 -1.349 0.000 0.869 123 G HN 0.630 nan 8.290 nan 0.000 0.516 124 N N -0.262 117.884 118.700 -0.923 0.000 2.354 124 N HA 0.793 5.533 4.740 0.000 0.000 0.287 124 N C -0.232 175.112 175.510 -0.276 0.000 1.016 124 N CA 0.044 52.690 53.050 -0.673 0.000 0.871 124 N CB 1.871 39.620 38.487 -1.230 0.000 1.299 124 N HN 0.950 nan 8.380 nan 0.000 0.482 125 A N 1.887 124.528 122.820 -0.298 0.000 2.566 125 A HA 0.631 4.951 4.320 0.000 0.000 0.292 125 A C -1.384 175.779 177.584 -0.702 0.000 1.112 125 A CA -0.610 51.057 52.037 -0.616 0.000 0.707 125 A CB 1.192 19.497 19.000 -1.159 0.000 1.302 125 A HN 0.366 nan 8.150 nan 0.000 0.409 126 V N 0.790 120.322 119.914 -0.635 0.000 2.348 126 V HA 0.299 4.419 4.120 0.000 0.000 0.270 126 V C -1.047 174.742 176.094 -0.509 0.000 1.037 126 V CA -0.029 62.031 62.300 -0.400 0.000 0.872 126 V CB -0.040 31.664 31.823 -0.198 0.000 1.002 126 V HN 0.722 nan 8.190 nan 0.000 0.464 127 W N 2.708 123.928 121.300 -0.134 0.000 2.390 127 W HA 0.680 5.340 4.660 0.000 0.000 0.312 127 W C 0.645 177.058 176.519 -0.175 0.000 1.123 127 W CA -0.591 56.642 57.345 -0.186 0.000 1.202 127 W CB 1.620 30.955 29.460 -0.208 0.000 1.251 127 W HN 0.677 nan 8.180 nan 0.000 0.511 128 G N 1.372 110.155 108.800 -0.029 0.000 2.422 128 G HA2 0.675 4.635 3.960 0.000 0.000 0.317 128 G HA3 0.675 4.635 3.960 0.000 0.000 0.317 128 G C -0.356 174.234 174.900 -0.517 0.000 1.210 128 G CA -0.131 44.854 45.100 -0.191 0.000 0.930 128 G HN 0.802 nan 8.290 nan 0.000 0.468 129 G N 0.063 108.596 108.800 -0.445 0.000 2.450 129 G HA2 0.697 4.657 3.960 0.000 0.000 0.273 129 G HA3 0.697 4.657 3.960 0.000 0.000 0.273 129 G C -1.045 173.805 174.900 -0.082 0.000 1.221 129 G CA 0.202 44.882 45.100 -0.699 0.000 0.900 129 G HN 1.380 nan 8.290 nan 0.000 0.483 130 A N -0.012 122.859 122.820 0.085 0.000 2.306 130 A HA 0.723 5.043 4.320 0.000 0.000 0.314 130 A C 0.137 177.788 177.584 0.112 0.000 1.164 130 A CA -0.404 51.750 52.037 0.194 0.000 0.822 130 A CB 0.664 19.803 19.000 0.231 0.000 1.130 130 A HN 0.474 nan 8.150 nan 0.000 0.496 131 K N 1.978 122.459 120.400 0.134 0.000 2.368 131 K HA 0.099 4.419 4.320 0.000 0.000 0.282 131 K C 0.845 177.454 176.600 0.014 0.000 1.035 131 K CA -0.290 55.992 56.287 -0.008 0.000 0.973 131 K CB 0.871 33.283 32.500 -0.146 0.000 0.957 131 K HN 0.744 nan 8.250 nan 0.000 0.474 132 L N 3.029 124.243 121.223 -0.016 0.000 2.131 132 L HA -0.214 4.126 4.340 0.000 0.000 0.210 132 L C 2.012 178.896 176.870 0.024 0.000 1.092 132 L CA 1.576 56.428 54.840 0.020 0.000 0.759 132 L CB -0.330 41.745 42.059 0.028 0.000 0.903 132 L HN 0.857 nan 8.230 nan 0.000 0.435 133 A N -0.209 122.610 122.820 -0.002 0.000 1.902 133 A HA -0.255 4.065 4.320 0.000 0.000 0.217 133 A C 1.762 179.358 177.584 0.021 0.000 1.181 133 A CA 1.982 54.021 52.037 0.002 0.000 0.623 133 A CB -0.533 18.456 19.000 -0.018 0.000 0.818 133 A HN 0.449 nan 8.150 nan 0.000 0.443 134 D N -0.305 120.115 120.400 0.034 0.000 2.097 134 D HA -0.103 4.537 4.640 0.000 0.000 0.195 134 D C 1.994 178.327 176.300 0.056 0.000 0.989 134 D CA 1.433 55.470 54.000 0.061 0.000 0.827 134 D CB -0.512 40.351 40.800 0.104 0.000 0.966 134 D HN 0.186 nan 8.370 nan 0.000 0.456 135 V N 0.723 120.672 119.914 0.058 0.000 2.469 135 V HA -0.200 3.920 4.120 0.000 0.000 0.251 135 V C 2.433 178.551 176.094 0.040 0.000 1.064 135 V CA 1.176 63.509 62.300 0.054 0.000 1.066 135 V CB -0.371 31.489 31.823 0.062 0.000 0.667 135 V HN 0.223 nan 8.190 nan 0.000 0.461 136 L N -0.645 120.599 121.223 0.034 0.000 2.162 136 L HA -0.081 4.259 4.340 0.000 0.000 0.205 136 L C 2.509 179.389 176.870 0.016 0.000 1.086 136 L CA 1.229 56.081 54.840 0.021 0.000 0.778 136 L CB -0.450 41.618 42.059 0.015 0.000 0.928 136 L HN 0.345 nan 8.230 nan 0.000 0.446 137 E N 0.649 120.861 120.200 0.020 0.000 2.070 137 E HA -0.300 4.050 4.350 0.000 0.000 0.197 137 E C 2.160 178.773 176.600 0.021 0.000 1.004 137 E CA 1.352 57.764 56.400 0.020 0.000 0.805 137 E CB -0.071 29.645 29.700 0.027 0.000 0.744 137 E HN 0.212 nan 8.360 nan 0.000 0.451 138 L N -0.032 121.207 121.223 0.027 0.000 2.263 138 L HA -0.146 4.194 4.340 0.000 0.000 0.216 138 L C 1.477 178.358 176.870 0.019 0.000 1.111 138 L CA 1.267 56.123 54.840 0.026 0.000 0.773 138 L CB 0.165 42.244 42.059 0.033 0.000 0.906 138 L HN 0.074 nan 8.230 nan 0.000 0.439 139 V N -1.114 118.809 119.914 0.014 0.000 3.176 139 V HA 0.465 4.585 4.120 0.000 0.000 0.332 139 V C 1.261 177.357 176.094 0.003 0.000 1.414 139 V CA 0.471 62.776 62.300 0.008 0.000 1.133 139 V CB -0.083 31.743 31.823 0.005 0.000 1.088 139 V HN 0.517 nan 8.190 nan 0.000 0.473 140 G N 1.245 110.048 108.800 0.005 0.000 2.144 140 G HA2 -0.205 3.755 3.960 0.000 0.000 0.218 140 G HA3 -0.205 3.755 3.960 0.000 0.000 0.218 140 G C -0.052 174.848 174.900 -0.001 0.000 0.988 140 G CA -0.092 45.009 45.100 0.003 0.000 0.659 140 G HN 0.478 nan 8.290 nan 0.000 0.522 141 I N 2.589 123.159 120.570 -0.000 0.000 2.359 141 I HA 0.324 4.494 4.170 0.000 0.000 0.284 141 I C -1.946 174.171 176.117 -0.001 0.000 1.018 141 I CA -2.428 58.870 61.300 -0.004 0.000 1.173 141 I CB 1.808 39.802 38.000 -0.010 0.000 1.326 141 I HN -0.113 nan 8.210 nan 0.000 0.462 142 P HA 0.174 nan 4.420 nan 0.000 0.274 142 P C -0.674 176.627 177.300 0.001 0.000 1.246 142 P CA -0.610 62.492 63.100 0.003 0.000 0.795 142 P CB 0.628 32.329 31.700 0.002 0.000 1.006 143 K N 1.017 121.420 120.400 0.005 0.000 2.469 143 K HA 0.095 4.415 4.320 0.000 0.000 0.274 143 K C 0.571 177.171 176.600 -0.000 0.000 0.983 143 K CA 0.009 56.298 56.287 0.003 0.000 0.974 143 K CB -0.361 32.144 32.500 0.007 0.000 0.913 143 K HN 0.405 nan 8.250 nan 0.000 0.493 144 L N 0.277 121.498 121.223 -0.002 0.000 4.040 144 L HA -0.248 4.092 4.340 0.000 0.000 0.410 144 L C -0.317 176.548 176.870 -0.009 0.000 1.187 144 L CA 0.291 55.129 54.840 -0.004 0.000 0.956 144 L CB -2.141 39.918 42.059 -0.000 0.000 2.022 144 L HN 0.720 nan 8.230 nan 0.000 0.897 145 T N -0.842 113.704 114.554 -0.013 0.000 2.817 145 T HA 0.517 4.867 4.350 0.000 0.000 0.293 145 T C 1.140 175.821 174.700 -0.032 0.000 0.964 145 T CA 0.213 62.301 62.100 -0.021 0.000 1.085 145 T CB 1.941 70.796 68.868 -0.022 0.000 0.921 145 T HN 0.341 nan 8.240 nan 0.000 0.502 146 A N 3.037 125.834 122.820 -0.037 0.000 1.973 146 A HA 0.425 4.745 4.320 0.000 0.000 0.210 146 A C 1.138 178.677 177.584 -0.075 0.000 1.200 146 A CA 0.263 52.268 52.037 -0.054 0.000 0.707 146 A CB 0.101 19.075 19.000 -0.044 0.000 0.862 146 A HN 0.848 nan 8.150 nan 0.000 0.461 147 S N -1.464 114.201 115.700 -0.059 0.000 2.570 147 S HA 0.599 5.069 4.470 0.000 0.000 0.270 147 S C -0.477 174.098 174.600 -0.042 0.000 1.149 147 S CA 0.096 58.260 58.200 -0.061 0.000 0.837 147 S CB 1.269 64.433 63.200 -0.060 0.000 1.124 147 S HN 0.819 nan 8.310 nan 0.000 0.465 148 T N -0.920 113.611 114.554 -0.039 0.000 2.942 148 T HA 0.457 4.807 4.350 0.000 0.000 0.289 148 T C 1.110 175.796 174.700 -0.023 0.000 1.044 148 T CA -0.402 61.681 62.100 -0.028 0.000 1.023 148 T CB 1.060 69.912 68.868 -0.027 0.000 1.123 148 T HN 0.704 nan 8.240 nan 0.000 0.512 149 N N 1.383 120.072 118.700 -0.018 0.000 2.205 149 N HA -0.124 4.616 4.740 0.000 0.000 0.186 149 N C 1.475 176.977 175.510 -0.014 0.000 1.015 149 N CA 1.324 54.366 53.050 -0.014 0.000 0.862 149 N CB -0.988 37.492 38.487 -0.011 0.000 0.986 149 N HN 0.701 nan 8.380 nan 0.000 0.429 150 L N -1.191 120.022 121.223 -0.015 0.000 2.622 150 L HA 0.202 4.542 4.340 0.000 0.000 0.233 150 L C 1.393 178.254 176.870 -0.016 0.000 1.156 150 L CA 0.560 55.391 54.840 -0.015 0.000 0.866 150 L CB -0.654 41.396 42.059 -0.015 0.000 0.980 150 L HN 0.514 nan 8.230 nan 0.000 0.448 151 G N -0.402 108.386 108.800 -0.019 0.000 2.157 151 G HA2 -0.246 3.714 3.960 0.000 0.000 0.239 151 G HA3 -0.246 3.714 3.960 0.000 0.000 0.239 151 G C 0.353 175.237 174.900 -0.028 0.000 0.982 151 G CA -0.104 44.983 45.100 -0.020 0.000 0.650 151 G HN 0.500 nan 8.290 nan 0.000 0.527 152 A N -0.150 122.649 122.820 -0.036 0.000 2.450 152 A HA 0.753 5.073 4.320 0.000 0.000 0.255 152 A C 1.189 178.721 177.584 -0.087 0.000 1.096 152 A CA 0.810 52.818 52.037 -0.049 0.000 0.778 152 A CB 0.260 19.233 19.000 -0.046 0.000 1.031 152 A HN 0.514 nan 8.150 nan 0.000 0.494 153 R N 0.242 120.661 120.500 -0.135 0.000 2.612 153 R HA 0.160 4.500 4.340 0.000 0.000 0.260 153 R C -0.510 175.421 176.300 -0.616 0.000 0.943 153 R CA -0.055 55.855 56.100 -0.316 0.000 1.036 153 R CB 0.562 30.660 30.300 -0.336 0.000 1.520 153 R HN 0.866 nan 8.270 nan 0.000 0.563 154 H N -0.339 118.697 119.070 -0.058 0.000 2.980 154 H HA 0.399 4.955 4.556 0.000 0.000 0.367 154 H C -1.126 174.126 175.328 -0.127 0.000 1.206 154 H CA -0.740 55.258 56.048 -0.083 0.000 1.126 154 H CB 2.757 32.470 29.762 -0.081 0.000 1.838 154 H HN -0.252 nan 8.280 nan 0.000 0.552 155 V N 1.556 121.433 119.914 -0.061 0.000 2.443 155 V HA 0.161 4.281 4.120 0.000 0.000 0.293 155 V C 0.074 175.848 176.094 -0.534 0.000 1.021 155 V CA -0.677 61.462 62.300 -0.268 0.000 0.848 155 V CB 1.967 33.629 31.823 -0.268 0.000 0.998 155 V HN 0.673 nan 8.190 nan 0.000 0.424 156 E N 4.168 124.075 120.200 -0.488 0.000 2.166 156 E HA 0.564 4.914 4.350 0.000 0.000 0.275 156 E C -1.685 174.599 176.600 -0.526 0.000 0.941 156 E CA -0.589 55.542 56.400 -0.448 0.000 0.784 156 E CB 1.132 30.713 29.700 -0.198 0.000 1.115 156 E HN 0.505 nan 8.360 nan 0.000 0.399 157 F N 3.331 123.280 119.950 -0.001 0.000 2.411 157 F HA 0.360 4.887 4.527 0.000 0.000 0.352 157 F C -0.228 175.589 175.800 0.028 0.000 1.123 157 F CA -0.858 57.146 58.000 0.006 0.000 1.044 157 F CB 1.482 40.480 39.000 -0.003 0.000 1.135 157 F HN 0.091 nan 8.300 nan 0.000 0.461 158 V N 2.359 122.381 119.914 0.179 0.000 2.495 158 V HA 0.459 4.579 4.120 0.000 0.000 0.298 158 V C 0.042 176.239 176.094 0.172 0.000 1.031 158 V CA -0.642 61.741 62.300 0.138 0.000 0.871 158 V CB 1.654 33.519 31.823 0.070 0.000 0.988 158 V HN 0.867 nan 8.190 nan 0.000 0.432 159 S N 2.690 118.516 115.700 0.209 0.000 2.686 159 S HA 0.430 4.900 4.470 0.000 0.000 0.270 159 S C 0.593 175.308 174.600 0.191 0.000 1.194 159 S CA -0.187 58.163 58.200 0.251 0.000 0.990 159 S CB 1.773 65.188 63.200 0.359 0.000 1.029 159 S HN 0.526 nan 8.310 nan 0.000 0.560 160 V N 1.600 121.638 119.914 0.206 0.000 3.578 160 V HA 0.182 4.302 4.120 0.000 0.000 0.290 160 V C -0.043 176.085 176.094 0.056 0.000 1.376 160 V CA 0.329 62.698 62.300 0.116 0.000 1.083 160 V CB -0.390 31.504 31.823 0.119 0.000 0.911 160 V HN 0.927 nan 8.190 nan 0.000 0.433 161 D N 0.834 121.291 120.400 0.094 0.000 2.414 161 D HA 0.177 4.817 4.640 0.000 0.000 0.259 161 D C 0.026 176.351 176.300 0.041 0.000 1.269 161 D CA -0.378 53.624 54.000 0.004 0.000 1.028 161 D CB 0.512 41.330 40.800 0.029 0.000 1.093 161 D HN 0.208 nan 8.370 nan 0.000 0.545 162 R N -0.948 119.560 120.500 0.013 0.000 2.502 162 R HA 0.501 4.841 4.340 0.000 0.000 0.298 162 R C -1.278 175.062 176.300 0.067 0.000 1.018 162 R CA -0.700 55.415 56.100 0.025 0.000 0.899 162 R CB 1.513 31.789 30.300 -0.040 0.000 1.181 162 R HN 0.422 nan 8.270 nan 0.000 0.444 163 C N 3.220 122.591 119.300 0.120 0.000 2.345 163 C HA 0.233 4.693 4.460 0.000 0.000 0.323 163 C C 1.729 176.769 174.990 0.083 0.000 1.276 163 C CA -0.986 58.138 59.018 0.176 0.000 1.543 163 C CB 1.486 29.426 27.740 0.333 0.000 2.211 163 C HN 0.914 nan 8.230 nan 0.000 0.493 164 K N 1.849 122.299 120.400 0.082 0.000 2.107 164 K HA -0.267 4.053 4.320 0.000 0.000 0.211 164 K C 0.926 177.474 176.600 -0.086 0.000 1.049 164 K CA 2.258 58.556 56.287 0.018 0.000 0.927 164 K CB -0.067 32.462 32.500 0.048 0.000 0.714 164 K HN 0.725 nan 8.250 nan 0.000 0.452 165 E N 0.806 120.896 120.200 -0.182 0.000 2.153 165 E HA -0.101 4.249 4.350 0.000 0.000 0.194 165 E C 1.346 177.574 176.600 -0.620 0.000 0.988 165 E CA 1.055 57.087 56.400 -0.612 0.000 0.811 165 E CB 0.092 29.161 29.700 -1.052 0.000 0.746 165 E HN 0.329 nan 8.360 nan 0.000 0.466 166 E N 0.369 120.375 120.200 -0.324 0.000 2.419 166 E HA 0.049 4.399 4.350 0.000 0.000 0.190 166 E C -0.313 176.242 176.600 -0.075 0.000 1.040 166 E CA -0.204 56.095 56.400 -0.170 0.000 0.900 166 E CB 0.038 29.699 29.700 -0.064 0.000 1.054 166 E HN 0.098 nan 8.360 nan 0.000 0.462 167 N N 0.445 119.099 118.700 -0.077 0.000 2.740 167 N HA -0.241 4.499 4.740 0.000 0.000 0.248 167 N C 0.715 176.212 175.510 -0.021 0.000 1.062 167 N CA 1.463 54.489 53.050 -0.041 0.000 0.704 167 N CB -1.327 37.140 38.487 -0.033 0.000 0.968 167 N HN 0.434 nan 8.380 nan 0.000 0.547 168 G N -3.259 105.533 108.800 -0.012 0.000 2.194 168 G HA2 -0.122 3.838 3.960 0.000 0.000 0.236 168 G HA3 -0.122 3.838 3.960 0.000 0.000 0.236 168 G C 0.642 175.546 174.900 0.006 0.000 0.987 168 G CA 0.533 45.630 45.100 -0.005 0.000 0.635 168 G HN 1.030 nan 8.290 nan 0.000 0.520 169 G N 0.384 109.191 108.800 0.012 0.000 2.580 169 G HA2 0.659 4.619 3.960 0.000 0.000 0.278 169 G HA3 0.659 4.619 3.960 0.000 0.000 0.278 169 G C -2.042 172.901 174.900 0.073 0.000 1.212 169 G CA -0.472 44.645 45.100 0.029 0.000 0.939 169 G HN 0.289 nan 8.290 nan 0.000 0.513 170 P HA 0.153 nan 4.420 nan 0.000 0.282 170 P C -1.007 176.421 177.300 0.213 0.000 1.249 170 P CA -0.539 62.653 63.100 0.153 0.000 0.806 170 P CB 0.825 32.604 31.700 0.131 0.000 0.984 171 Y N 3.074 123.480 120.300 0.177 0.000 2.610 171 Y HA 0.080 4.630 4.550 0.000 0.000 0.332 171 Y C 0.434 176.429 175.900 0.159 0.000 1.201 171 Y CA 1.086 59.288 58.100 0.170 0.000 1.465 171 Y CB 0.439 38.905 38.460 0.009 0.000 1.283 171 Y HN 0.257 nan 8.280 nan 0.000 0.563 172 K N 4.411 124.683 120.400 -0.214 0.000 2.508 172 K HA 0.876 5.196 4.320 0.000 0.000 0.260 172 K C -1.558 174.946 176.600 -0.161 0.000 0.949 172 K CA -1.142 55.107 56.287 -0.063 0.000 0.834 172 K CB 2.195 34.683 32.500 -0.020 0.000 1.365 172 K HN 0.609 nan 8.250 nan 0.000 0.437 173 A N 0.610 123.458 122.820 0.047 0.000 2.593 173 A HA 0.793 5.113 4.320 0.000 0.000 0.290 173 A C -1.249 176.376 177.584 0.069 0.000 1.126 173 A CA -0.635 51.448 52.037 0.076 0.000 0.695 173 A CB 1.798 20.909 19.000 0.186 0.000 1.290 173 A HN 0.724 nan 8.150 nan 0.000 0.414 174 S N -0.307 115.409 115.700 0.028 0.000 2.588 174 S HA 0.856 5.326 4.470 0.000 0.000 0.275 174 S C -0.557 174.067 174.600 0.040 0.000 1.130 174 S CA -0.219 57.951 58.200 -0.051 0.000 0.855 174 S CB 1.274 64.395 63.200 -0.131 0.000 1.116 174 S HN 1.903 nan 8.310 nan 0.000 0.472 175 I N -0.830 119.765 120.570 0.043 0.000 3.042 175 I HA 0.711 4.881 4.170 0.000 0.000 0.310 175 I C -0.043 176.162 176.117 0.147 0.000 1.117 175 I CA -0.988 60.380 61.300 0.114 0.000 1.003 175 I CB 1.867 39.953 38.000 0.144 0.000 1.228 175 I HN 0.826 nan 8.210 nan 0.000 0.443 176 T N 0.599 115.241 114.554 0.147 0.000 2.900 176 T HA 0.178 4.528 4.350 0.000 0.000 0.307 176 T C 1.143 175.828 174.700 -0.025 0.000 1.065 176 T CA -0.570 61.563 62.100 0.054 0.000 1.105 176 T CB 1.288 70.154 68.868 -0.002 0.000 0.979 176 T HN 0.693 nan 8.240 nan 0.000 0.544 177 L N 1.360 122.514 121.223 -0.116 0.000 2.042 177 L HA -0.156 4.184 4.340 0.000 0.000 0.210 177 L C 2.887 179.728 176.870 -0.048 0.000 1.076 177 L CA 1.794 56.584 54.840 -0.084 0.000 0.749 177 L CB -0.955 41.035 42.059 -0.115 0.000 0.893 177 L HN 0.920 nan 8.230 nan 0.000 0.432 178 S N -0.569 115.099 115.700 -0.054 0.000 2.380 178 S HA -0.361 4.110 4.470 0.000 0.000 0.229 178 S C 1.786 176.383 174.600 -0.006 0.000 1.050 178 S CA 2.118 60.303 58.200 -0.025 0.000 1.100 178 S CB -0.304 62.884 63.200 -0.021 0.000 0.984 178 S HN 0.495 nan 8.310 nan 0.000 0.434 179 Q N 0.156 119.958 119.800 0.004 0.000 2.167 179 Q HA -0.051 4.289 4.340 0.000 0.000 0.202 179 Q C 2.108 178.112 176.000 0.008 0.000 0.970 179 Q CA 1.227 57.038 55.803 0.012 0.000 0.855 179 Q CB -0.263 28.488 28.738 0.021 0.000 0.911 179 Q HN 0.578 nan 8.270 nan 0.000 0.438 180 A N -0.786 122.044 122.820 0.017 0.000 2.066 180 A HA -0.076 4.244 4.320 0.000 0.000 0.218 180 A C 1.927 179.518 177.584 0.011 0.000 1.157 180 A CA 1.614 53.670 52.037 0.032 0.000 0.670 180 A CB -0.166 18.859 19.000 0.041 0.000 0.804 180 A HN 0.366 nan 8.150 nan 0.000 0.453 181 T N -1.118 113.436 114.554 -0.000 0.000 3.003 181 T HA 0.107 4.457 4.350 0.000 0.000 0.261 181 T C 0.289 174.986 174.700 -0.006 0.000 1.003 181 T CA -0.217 61.881 62.100 -0.004 0.000 0.917 181 T CB -0.359 68.503 68.868 -0.010 0.000 1.084 181 T HN 0.381 nan 8.240 nan 0.000 0.522 182 N N 2.712 121.410 118.700 -0.004 0.000 2.437 182 N HA 0.220 4.960 4.740 0.000 0.000 0.243 182 N C -1.809 173.697 175.510 -0.008 0.000 1.041 182 N CA -2.157 50.894 53.050 0.001 0.000 0.940 182 N CB 1.830 40.326 38.487 0.015 0.000 1.133 182 N HN 0.087 nan 8.380 nan 0.000 0.506 183 P HA -0.077 nan 4.420 nan 0.000 0.226 183 P C 0.644 177.923 177.300 -0.034 0.000 1.153 183 P CA 0.913 63.977 63.100 -0.060 0.000 0.777 183 P CB 0.547 32.206 31.700 -0.069 0.000 0.794 184 E N -0.161 120.053 120.200 0.022 0.000 2.274 184 E HA -0.039 4.311 4.350 0.000 0.000 0.194 184 E C 1.813 178.543 176.600 0.215 0.000 0.996 184 E CA 0.620 57.072 56.400 0.086 0.000 0.840 184 E CB -0.186 29.555 29.700 0.068 0.000 0.772 184 E HN 0.178 nan 8.360 nan 0.000 0.491 185 A N 0.923 123.834 122.820 0.152 0.000 2.206 185 A HA -0.087 4.233 4.320 0.000 0.000 0.211 185 A C 0.351 177.877 177.584 -0.097 0.000 1.158 185 A CA 0.453 52.572 52.037 0.137 0.000 0.761 185 A CB 0.163 19.181 19.000 0.030 0.000 0.801 185 A HN 0.160 nan 8.150 nan 0.000 0.473 186 D N -1.134 119.232 120.400 -0.057 0.000 2.911 186 D HA -0.128 4.512 4.640 0.000 0.000 0.227 186 D C -0.186 175.949 176.300 -0.276 0.000 1.164 186 D CA 0.982 54.890 54.000 -0.153 0.000 0.782 186 D CB -1.946 38.827 40.800 -0.044 0.000 1.094 186 D HN 0.238 nan 8.370 nan 0.000 0.425 187 V N 0.939 120.709 119.914 -0.239 0.000 2.529 187 V HA 0.130 4.250 4.120 0.000 0.000 0.292 187 V C 0.990 176.957 176.094 -0.212 0.000 1.028 187 V CA 0.248 62.398 62.300 -0.249 0.000 1.074 187 V CB 1.219 32.945 31.823 -0.162 0.000 0.958 187 V HN 0.139 nan 8.190 nan 0.000 0.481 188 L N 5.670 126.734 121.223 -0.267 0.000 2.386 188 L HA 0.531 4.871 4.340 0.000 0.000 0.271 188 L C -0.583 176.147 176.870 -0.234 0.000 0.993 188 L CA -0.724 53.989 54.840 -0.213 0.000 0.819 188 L CB 2.154 44.080 42.059 -0.221 0.000 1.294 188 L HN 0.496 nan 8.230 nan 0.000 0.414 189 L N 4.007 125.149 121.223 -0.134 0.000 2.302 189 L HA 0.413 4.753 4.340 0.000 0.000 0.285 189 L C 0.315 177.131 176.870 -0.092 0.000 1.090 189 L CA -0.271 54.508 54.840 -0.101 0.000 0.866 189 L CB 0.975 43.041 42.059 0.011 0.000 1.244 189 L HN 0.594 nan 8.230 nan 0.000 0.435 190 A N 3.083 125.801 122.820 -0.170 0.000 2.274 190 A HA 0.453 4.773 4.320 0.000 0.000 0.309 190 A C -0.011 177.531 177.584 -0.070 0.000 1.226 190 A CA -0.442 51.479 52.037 -0.192 0.000 0.853 190 A CB 0.254 19.156 19.000 -0.163 0.000 1.146 190 A HN 0.729 nan 8.150 nan 0.000 0.518 191 Y N -0.071 120.246 120.300 0.027 0.000 2.481 191 Y HA 0.535 5.085 4.550 0.000 0.000 0.247 191 Y C 0.218 176.162 175.900 0.073 0.000 1.151 191 Y CA -0.481 57.640 58.100 0.035 0.000 1.238 191 Y CB 0.081 38.556 38.460 0.025 0.000 1.179 191 Y HN 0.552 nan 8.280 nan 0.000 0.524 192 E N 1.627 121.809 120.200 -0.029 0.000 2.293 192 E HA 0.552 4.902 4.350 0.000 0.000 0.270 192 E C -1.612 174.963 176.600 -0.042 0.000 0.879 192 E CA -1.013 55.389 56.400 0.004 0.000 0.756 192 E CB 2.533 32.204 29.700 -0.048 0.000 1.208 192 E HN 0.231 nan 8.360 nan 0.000 0.428 193 M N 3.247 122.777 119.600 -0.116 0.000 2.224 193 M HA 0.315 4.795 4.480 0.000 0.000 0.281 193 M C -1.402 174.694 176.300 -0.339 0.000 1.025 193 M CA -0.346 54.742 55.300 -0.355 0.000 0.954 193 M CB 1.157 33.499 32.600 -0.430 0.000 1.639 193 M HN 0.487 nan 8.290 nan 0.000 0.461 194 N N 3.468 121.931 118.700 -0.396 0.000 2.725 194 N HA -0.187 4.553 4.740 0.000 0.000 0.251 194 N C 0.689 176.109 175.510 -0.150 0.000 1.031 194 N CA 1.818 54.710 53.050 -0.264 0.000 0.720 194 N CB -1.523 36.814 38.487 -0.250 0.000 0.930 194 N HN 1.204 nan 8.380 nan 0.000 0.543 195 G N -1.919 106.810 108.800 -0.120 0.000 2.245 195 G HA2 -0.356 3.604 3.960 0.000 0.000 0.264 195 G HA3 -0.356 3.604 3.960 0.000 0.000 0.264 195 G C -0.026 174.855 174.900 -0.031 0.000 0.985 195 G CA 0.873 45.938 45.100 -0.058 0.000 0.625 195 G HN 0.512 nan 8.290 nan 0.000 0.536 196 E N 0.734 120.905 120.200 -0.047 0.000 2.250 196 E HA 0.474 4.824 4.350 0.000 0.000 0.265 196 E C 0.312 176.918 176.600 0.011 0.000 1.033 196 E CA -0.369 56.020 56.400 -0.019 0.000 0.888 196 E CB 0.551 30.228 29.700 -0.039 0.000 1.151 196 E HN 0.105 nan 8.360 nan 0.000 0.412 197 T N 1.538 116.118 114.554 0.044 0.000 2.934 197 T HA -0.011 4.339 4.350 0.000 0.000 0.306 197 T C 0.468 175.214 174.700 0.076 0.000 1.042 197 T CA -0.156 62.004 62.100 0.100 0.000 1.145 197 T CB 0.006 68.930 68.868 0.095 0.000 0.982 197 T HN 0.192 nan 8.240 nan 0.000 0.544 198 L N 4.605 125.928 121.223 0.167 0.000 2.540 198 L HA 0.081 4.421 4.340 0.000 0.000 0.276 198 L C 0.845 177.805 176.870 0.151 0.000 1.212 198 L CA 0.536 55.474 54.840 0.162 0.000 0.893 198 L CB -0.052 42.135 42.059 0.214 0.000 1.138 198 L HN 0.610 nan 8.230 nan 0.000 0.491 199 N N 2.540 121.300 118.700 0.099 0.000 2.288 199 N HA 0.084 4.824 4.740 0.000 0.000 0.237 199 N C 0.907 176.519 175.510 0.169 0.000 1.311 199 N CA -0.383 52.708 53.050 0.070 0.000 0.909 199 N CB 0.658 39.237 38.487 0.153 0.000 1.167 199 N HN 0.565 nan 8.380 nan 0.000 0.476 200 R N 0.390 120.967 120.500 0.128 0.000 2.057 200 R HA -0.093 4.247 4.340 0.000 0.000 0.229 200 R C 1.142 177.657 176.300 0.358 0.000 1.136 200 R CA 1.044 57.316 56.100 0.287 0.000 0.952 200 R CB -0.261 30.139 30.300 0.167 0.000 0.848 200 R HN 0.597 nan 8.270 nan 0.000 0.430 201 D N -0.017 120.468 120.400 0.141 0.000 2.191 201 D HA -0.182 4.458 4.640 0.000 0.000 0.195 201 D C 1.324 177.462 176.300 -0.270 0.000 1.003 201 D CA 1.396 55.382 54.000 -0.023 0.000 0.867 201 D CB -0.066 40.582 40.800 -0.253 0.000 0.926 201 D HN 0.369 nan 8.370 nan 0.000 0.450 202 H N -1.865 117.218 119.070 0.022 0.000 2.594 202 H HA 0.370 4.926 4.556 0.000 0.000 0.279 202 H C 1.268 176.410 175.328 -0.310 0.000 1.042 202 H CA 0.795 56.742 56.048 -0.168 0.000 1.177 202 H CB 1.112 30.787 29.762 -0.144 0.000 1.524 202 H HN 0.204 nan 8.280 nan 0.000 0.537 203 G N 1.053 109.688 108.800 -0.275 0.000 2.147 203 G HA2 -0.231 3.729 3.960 0.000 0.000 0.128 203 G HA3 -0.231 3.729 3.960 0.000 0.000 0.128 203 G C -0.115 174.719 174.900 -0.110 0.000 1.026 203 G CA -0.435 44.233 45.100 -0.721 0.000 0.693 203 G HN 0.266 nan 8.290 nan 0.000 0.499 204 F N 2.191 122.184 119.950 0.072 0.000 2.608 204 F HA 0.473 5.000 4.527 0.000 0.000 0.380 204 F C -0.889 174.954 175.800 0.072 0.000 1.083 204 F CA -1.007 57.033 58.000 0.067 0.000 1.266 204 F CB 1.181 40.231 39.000 0.083 0.000 1.076 204 F HN -0.026 nan 8.300 nan 0.000 0.574 205 P HA 0.149 nan 4.420 nan 0.000 0.257 205 P C -0.954 176.140 177.300 -0.343 0.000 1.241 205 P CA 0.426 62.924 63.100 -1.005 0.000 0.816 205 P CB 0.572 31.475 31.700 -1.328 0.000 1.150 206 L N 0.212 121.289 121.223 -0.244 0.000 2.588 206 L HA 0.457 4.797 4.340 0.000 0.000 0.263 206 L C -0.871 175.935 176.870 -0.106 0.000 0.935 206 L CA -0.895 53.897 54.840 -0.079 0.000 0.891 206 L CB 1.691 43.770 42.059 0.033 0.000 1.318 206 L HN -0.140 nan 8.230 nan 0.000 0.409 207 R N 3.585 123.985 120.500 -0.166 0.000 2.854 207 R HA 0.922 5.262 4.340 0.000 0.000 0.271 207 R C -1.490 174.607 176.300 -0.339 0.000 0.994 207 R CA -0.956 54.971 56.100 -0.287 0.000 0.945 207 R CB 1.681 31.735 30.300 -0.411 0.000 1.194 207 R HN 0.278 nan 8.270 nan 0.000 0.476 208 V N 1.170 120.815 119.914 -0.449 0.000 2.649 208 V HA 0.384 4.504 4.120 0.000 0.000 0.292 208 V C -0.028 175.689 176.094 -0.629 0.000 1.055 208 V CA -0.785 61.158 62.300 -0.595 0.000 1.023 208 V CB 1.296 32.534 31.823 -0.974 0.000 0.992 208 V HN 0.517 nan 8.190 nan 0.000 0.480 209 V N 4.240 123.771 119.914 -0.639 0.000 2.444 209 V HA 0.388 4.508 4.120 0.000 0.000 0.294 209 V C -0.245 175.505 176.094 -0.574 0.000 1.022 209 V CA -0.503 61.353 62.300 -0.740 0.000 0.850 209 V CB 1.902 33.084 31.823 -1.068 0.000 0.992 209 V HN 0.680 nan 8.190 nan 0.000 0.426 210 V N 6.867 126.486 119.914 -0.492 0.000 2.275 210 V HA 0.341 4.461 4.120 0.000 0.000 0.272 210 V C -2.383 173.466 176.094 -0.407 0.000 1.028 210 V CA -1.889 60.173 62.300 -0.396 0.000 0.810 210 V CB 1.064 32.731 31.823 -0.259 0.000 1.043 210 V HN 0.704 nan 8.190 nan 0.000 0.453 211 P HA 0.304 nan 4.420 nan 0.000 0.271 211 P C 1.071 178.065 177.300 -0.509 0.000 1.218 211 P CA 0.861 63.531 63.100 -0.716 0.000 0.780 211 P CB 0.936 31.611 31.700 -1.708 0.000 0.901 212 G N 0.411 109.215 108.800 0.006 0.000 2.155 212 G HA2 -0.182 3.778 3.960 0.000 0.000 0.257 212 G HA3 -0.182 3.778 3.960 0.000 0.000 0.257 212 G C -0.027 174.963 174.900 0.151 0.000 0.983 212 G CA 0.045 45.281 45.100 0.225 0.000 0.676 212 G HN 0.526 nan 8.290 nan 0.000 0.528 213 V N 1.870 121.898 119.914 0.189 0.000 2.914 213 V HA 0.655 4.775 4.120 0.000 0.000 0.314 213 V C 1.171 177.417 176.094 0.253 0.000 1.084 213 V CA -0.782 61.645 62.300 0.212 0.000 0.963 213 V CB 1.963 33.811 31.823 0.043 0.000 1.025 213 V HN 0.649 nan 8.190 nan 0.000 0.432 214 I N 0.788 121.489 120.570 0.217 0.000 2.948 214 I HA 0.241 4.411 4.170 0.000 0.000 0.290 214 I C 1.604 177.638 176.117 -0.138 0.000 1.226 214 I CA 0.639 61.903 61.300 -0.059 0.000 1.413 214 I CB 0.076 38.025 38.000 -0.085 0.000 1.352 214 I HN 0.708 nan 8.210 nan 0.000 0.597 215 G N 3.689 112.362 108.800 -0.211 0.000 2.505 215 G HA2 -0.341 3.619 3.960 0.000 0.000 0.220 215 G HA3 -0.341 3.619 3.960 0.000 0.000 0.220 215 G C 1.549 176.317 174.900 -0.219 0.000 1.145 215 G CA 1.100 46.095 45.100 -0.175 0.000 0.761 215 G HN 1.012 nan 8.290 nan 0.000 0.571 216 A N 0.200 122.840 122.820 -0.300 0.000 2.084 216 A HA -0.092 4.228 4.320 0.000 0.000 0.221 216 A C 2.384 179.918 177.584 -0.084 0.000 1.161 216 A CA 1.790 53.631 52.037 -0.326 0.000 0.653 216 A CB -0.231 18.307 19.000 -0.769 0.000 0.802 216 A HN 0.270 nan 8.150 nan 0.000 0.457 217 R N 0.230 120.678 120.500 -0.087 0.000 2.276 217 R HA 0.126 4.466 4.340 0.000 0.000 0.196 217 R C 0.279 176.523 176.300 -0.094 0.000 0.961 217 R CA 0.299 56.394 56.100 -0.008 0.000 1.024 217 R CB -0.922 29.380 30.300 0.003 0.000 0.940 217 R HN 0.368 nan 8.270 nan 0.000 0.480 218 S N 1.662 117.235 115.700 -0.213 0.000 3.919 218 S HA 0.161 4.631 4.470 0.000 0.000 0.245 218 S C 0.170 174.558 174.600 -0.354 0.000 1.344 218 S CA -0.329 57.656 58.200 -0.357 0.000 0.896 218 S CB 0.269 63.203 63.200 -0.443 0.000 1.557 218 S HN -0.126 nan 8.310 nan 0.000 0.468 219 V N 4.193 123.945 119.914 -0.269 0.000 2.529 219 V HA 0.081 4.201 4.120 0.000 0.000 0.292 219 V C 0.651 176.572 176.094 -0.287 0.000 1.028 219 V CA 0.097 62.308 62.300 -0.149 0.000 1.074 219 V CB 0.293 32.170 31.823 0.090 0.000 0.958 219 V HN 0.594 nan 8.190 nan 0.000 0.481 220 K N 4.300 124.458 120.400 -0.405 0.000 2.087 220 K HA 0.350 4.670 4.320 0.000 0.000 0.255 220 K C -0.493 175.919 176.600 -0.314 0.000 0.988 220 K CA -0.550 55.314 56.287 -0.705 0.000 0.915 220 K CB 0.795 32.368 32.500 -1.544 0.000 1.043 220 K HN 0.693 nan 8.250 nan 0.000 0.457 221 W N 1.522 122.808 121.300 -0.024 0.000 5.822 221 W HA -0.205 4.455 4.660 0.000 0.000 0.422 221 W C -0.949 175.615 176.519 0.075 0.000 1.673 221 W CA -0.529 56.820 57.345 0.006 0.000 0.989 221 W CB -1.877 27.593 29.460 0.016 0.000 2.899 221 W HN 0.325 nan 8.180 nan 0.000 1.375 222 L N 1.249 122.610 121.223 0.230 0.000 2.499 222 L HA -0.017 4.323 4.340 0.000 0.000 0.273 222 L C 1.478 178.482 176.870 0.224 0.000 1.195 222 L CA 0.995 55.959 54.840 0.207 0.000 0.882 222 L CB 0.185 42.336 42.059 0.153 0.000 1.133 222 L HN 0.160 nan 8.230 nan 0.000 0.483 223 D N 0.355 120.840 120.400 0.142 0.000 2.431 223 D HA 0.064 4.704 4.640 0.000 0.000 0.235 223 D C 0.123 176.411 176.300 -0.019 0.000 0.980 223 D CA 0.719 54.743 54.000 0.040 0.000 0.912 223 D CB 0.701 41.530 40.800 0.048 0.000 1.056 223 D HN 0.523 nan 8.370 nan 0.000 0.494 224 S N -0.794 114.924 115.700 0.030 0.000 2.550 224 S HA 0.507 4.977 4.470 0.000 0.000 0.270 224 S C -1.309 173.317 174.600 0.042 0.000 1.145 224 S CA -0.958 57.243 58.200 0.002 0.000 0.852 224 S CB 1.013 64.198 63.200 -0.025 0.000 1.119 224 S HN 0.069 nan 8.310 nan 0.000 0.465 225 I N 2.827 123.408 120.570 0.019 0.000 2.390 225 I HA 0.387 4.557 4.170 0.000 0.000 0.283 225 I C -0.645 175.437 176.117 -0.059 0.000 1.016 225 I CA -0.478 60.827 61.300 0.007 0.000 1.151 225 I CB 1.478 39.523 38.000 0.075 0.000 1.293 225 I HN 0.685 nan 8.210 nan 0.000 0.458 226 N N 6.203 124.835 118.700 -0.113 0.000 2.621 226 N HA 0.279 5.019 4.740 0.000 0.000 0.237 226 N C -0.919 174.523 175.510 -0.113 0.000 0.997 226 N CA -0.325 52.668 53.050 -0.095 0.000 0.918 226 N CB 1.115 39.555 38.487 -0.079 0.000 1.122 226 N HN 0.205 nan 8.380 nan 0.000 0.510 227 V N 5.391 125.255 119.914 -0.083 0.000 2.470 227 V HA 0.294 4.414 4.120 0.000 0.000 0.276 227 V C 0.712 176.778 176.094 -0.047 0.000 1.040 227 V CA -0.073 62.185 62.300 -0.071 0.000 1.008 227 V CB -0.579 31.212 31.823 -0.054 0.000 0.990 227 V HN 0.553 nan 8.190 nan 0.000 0.477 228 I N 2.066 122.618 120.570 -0.030 0.000 3.191 228 I HA 0.814 4.984 4.170 0.000 0.000 0.313 228 I C 0.706 176.840 176.117 0.029 0.000 1.193 228 I CA -1.017 60.279 61.300 -0.006 0.000 0.968 228 I CB 2.102 40.094 38.000 -0.013 0.000 1.262 228 I HN 0.406 nan 8.210 nan 0.000 0.456 229 A N 0.774 123.615 122.820 0.035 0.000 2.030 229 A HA 0.285 4.605 4.320 0.000 0.000 0.215 229 A C 0.777 178.441 177.584 0.133 0.000 1.164 229 A CA 0.870 52.935 52.037 0.046 0.000 0.697 229 A CB -0.164 18.848 19.000 0.021 0.000 0.827 229 A HN 0.763 nan 8.150 nan 0.000 0.457 230 E N 0.053 120.344 120.200 0.153 0.000 2.359 230 E HA 0.270 4.620 4.350 0.000 0.000 0.266 230 E C -0.756 175.804 176.600 -0.067 0.000 0.920 230 E CA -0.680 55.807 56.400 0.145 0.000 0.788 230 E CB 1.220 30.937 29.700 0.028 0.000 1.279 230 E HN 0.596 nan 8.360 nan 0.000 0.438 231 E N 0.354 120.274 120.200 -0.467 0.000 2.436 231 E HA 0.018 4.368 4.350 0.000 0.000 0.262 231 E C -0.045 176.390 176.600 -0.276 0.000 1.063 231 E CA -0.104 55.881 56.400 -0.691 0.000 0.944 231 E CB 0.643 29.978 29.700 -0.609 0.000 0.950 231 E HN 0.266 nan 8.360 nan 0.000 0.444 232 S N 1.763 117.329 115.700 -0.224 0.000 2.552 232 S HA -0.065 4.405 4.470 0.000 0.000 0.289 232 S C 0.557 175.090 174.600 -0.111 0.000 1.304 232 S CA -0.306 57.815 58.200 -0.131 0.000 1.063 232 S CB 0.710 63.846 63.200 -0.106 0.000 0.848 232 S HN 0.560 nan 8.310 nan 0.000 0.499 233 Q N 3.215 122.963 119.800 -0.087 0.000 2.246 233 Q HA 0.227 4.567 4.340 0.000 0.000 0.202 233 Q C 1.008 176.959 176.000 -0.082 0.000 0.883 233 Q CA 0.145 55.899 55.803 -0.083 0.000 0.952 233 Q CB -0.129 28.569 28.738 -0.066 0.000 1.078 233 Q HN 0.818 nan 8.270 nan 0.000 0.493 234 G N 0.176 108.933 108.800 -0.072 0.000 2.559 234 G HA2 -0.030 3.930 3.960 0.000 0.000 0.235 234 G HA3 -0.030 3.930 3.960 0.000 0.000 0.235 234 G C 0.399 175.247 174.900 -0.088 0.000 1.266 234 G CA -0.450 44.617 45.100 -0.056 0.000 0.847 234 G HN 0.321 nan 8.290 nan 0.000 0.583 235 F N 1.208 120.970 119.950 -0.312 0.000 2.126 235 F HA -0.095 4.432 4.527 0.000 0.000 0.299 235 F C 2.008 177.500 175.800 -0.513 0.000 1.096 235 F CA 1.535 59.239 58.000 -0.493 0.000 1.255 235 F CB -0.045 38.534 39.000 -0.700 0.000 0.997 235 F HN 0.389 nan 8.300 nan 0.000 0.479 236 F N -0.676 119.345 119.950 0.119 0.000 2.748 236 F HA -0.061 4.466 4.527 0.000 0.000 0.299 236 F C 1.930 177.754 175.800 0.040 0.000 1.154 236 F CA 0.072 58.128 58.000 0.093 0.000 1.446 236 F CB -0.270 38.694 39.000 -0.059 0.000 1.112 236 F HN 0.011 nan 8.300 nan 0.000 0.584 237 M N -0.972 118.665 119.600 0.062 0.000 2.486 237 M HA 0.023 4.503 4.480 0.000 0.000 0.264 237 M C 1.614 177.890 176.300 -0.038 0.000 1.125 237 M CA 1.021 56.338 55.300 0.028 0.000 1.144 237 M CB -0.359 32.228 32.600 -0.022 0.000 1.353 237 M HN 0.101 nan 8.290 nan 0.000 0.466 238 Q N -0.097 119.604 119.800 -0.165 0.000 2.423 238 Q HA 0.133 4.473 4.340 0.000 0.000 0.231 238 Q C 0.772 176.540 176.000 -0.388 0.000 0.894 238 Q CA 0.695 56.379 55.803 -0.198 0.000 0.938 238 Q CB 0.745 29.351 28.738 -0.221 0.000 1.079 238 Q HN 0.260 nan 8.270 nan 0.000 0.552 239 K N 0.583 120.461 120.400 -0.869 0.000 2.676 239 K HA 0.316 4.636 4.320 0.000 0.000 0.205 239 K C -0.616 174.900 176.600 -1.807 0.000 1.084 239 K CA 0.032 55.178 56.287 -1.902 0.000 1.057 239 K CB 1.400 32.612 32.500 -2.148 0.000 0.791 239 K HN -0.007 nan 8.250 nan 0.000 0.484 240 D N -0.926 119.087 120.400 -0.645 0.000 2.713 240 D HA 0.202 4.842 4.640 0.000 0.000 0.306 240 D C -0.810 175.589 176.300 0.166 0.000 1.299 240 D CA -0.376 53.562 54.000 -0.103 0.000 0.823 240 D CB 0.571 41.305 40.800 -0.110 0.000 1.353 240 D HN 0.003 nan 8.370 nan 0.000 0.447 241 Y N -0.770 119.723 120.300 0.322 0.000 3.305 241 Y HA -0.247 4.303 4.550 0.000 0.000 0.212 241 Y C 0.103 176.081 175.900 0.129 0.000 1.248 241 Y CA 0.758 58.983 58.100 0.208 0.000 1.359 241 Y CB -1.525 37.051 38.460 0.194 0.000 1.407 241 Y HN 0.086 nan 8.280 nan 0.000 0.572 242 K N -0.109 120.394 120.400 0.171 0.000 2.328 242 K HA 0.692 5.012 4.320 0.000 0.000 0.246 242 K C -0.350 176.101 176.600 -0.248 0.000 0.955 242 K CA -1.454 54.786 56.287 -0.079 0.000 0.817 242 K CB 1.785 34.140 32.500 -0.241 0.000 1.208 242 K HN 0.029 nan 8.250 nan 0.000 0.432 243 M N 3.368 122.777 119.600 -0.318 0.000 2.208 243 M HA 0.344 4.824 4.480 0.000 0.000 0.352 243 M C -1.743 174.355 176.300 -0.338 0.000 1.137 243 M CA -0.397 54.766 55.300 -0.228 0.000 1.091 243 M CB -0.194 32.347 32.600 -0.097 0.000 1.309 243 M HN 0.357 nan 8.290 nan 0.000 0.408 244 F N 5.701 125.578 119.950 -0.122 0.000 2.375 244 F HA 0.610 5.137 4.527 0.000 0.000 0.333 244 F C -1.644 174.105 175.800 -0.086 0.000 1.104 244 F CA -1.834 56.081 58.000 -0.142 0.000 1.149 244 F CB 0.129 38.984 39.000 -0.243 0.000 1.190 244 F HN 0.449 nan 8.300 nan 0.000 0.533 245 P HA 0.067 nan 4.420 nan 0.000 0.270 245 P C -2.317 175.067 177.300 0.140 0.000 1.223 245 P CA -1.219 61.945 63.100 0.106 0.000 0.785 245 P CB 0.310 32.053 31.700 0.072 0.000 0.923 246 P HA -0.143 nan 4.420 nan 0.000 0.221 246 P C 1.561 178.941 177.300 0.132 0.000 1.145 246 P CA 1.549 64.802 63.100 0.255 0.000 0.795 246 P CB -0.391 31.413 31.700 0.173 0.000 0.775 247 S N -1.989 113.744 115.700 0.055 0.000 2.515 247 S HA -0.006 4.464 4.470 0.000 0.000 0.231 247 S C 0.876 175.455 174.600 -0.035 0.000 0.987 247 S CA 0.144 58.343 58.200 -0.002 0.000 0.936 247 S CB -1.090 62.105 63.200 -0.008 0.000 0.766 247 S HN -0.104 nan 8.310 nan 0.000 0.528 248 V N 3.966 123.852 119.914 -0.046 0.000 2.498 248 V HA 0.449 4.569 4.120 0.000 0.000 0.279 248 V C 0.075 176.033 176.094 -0.226 0.000 1.048 248 V CA -0.465 61.717 62.300 -0.195 0.000 0.967 248 V CB 0.560 32.184 31.823 -0.332 0.000 0.988 248 V HN 0.791 nan 8.190 nan 0.000 0.473 249 N N 2.241 120.771 118.700 -0.285 0.000 3.102 249 N HA 0.339 5.079 4.740 0.000 0.000 0.299 249 N C -0.123 175.178 175.510 -0.348 0.000 1.482 249 N CA -0.983 51.893 53.050 -0.289 0.000 0.785 249 N CB 0.577 39.019 38.487 -0.076 0.000 1.680 249 N HN 0.373 nan 8.380 nan 0.000 0.594 250 W N -0.700 120.564 121.300 -0.059 0.000 2.525 250 W HA 0.057 4.717 4.660 0.000 0.000 0.259 250 W C 0.470 176.958 176.519 -0.051 0.000 1.253 250 W CA 0.284 57.595 57.345 -0.056 0.000 1.262 250 W CB 0.041 29.502 29.460 0.000 0.000 1.122 250 W HN 0.503 nan 8.180 nan 0.000 0.607 251 D N -0.648 119.826 120.400 0.123 0.000 2.333 251 D HA -0.087 4.553 4.640 0.000 0.000 0.208 251 D C 1.504 177.803 176.300 -0.002 0.000 0.984 251 D CA 1.019 55.057 54.000 0.062 0.000 0.873 251 D CB -0.240 40.585 40.800 0.041 0.000 0.935 251 D HN 0.345 nan 8.370 nan 0.000 0.521 252 N N -0.119 118.537 118.700 -0.073 0.000 2.145 252 N HA -0.001 4.739 4.740 0.000 0.000 0.219 252 N C 0.491 175.890 175.510 -0.184 0.000 1.266 252 N CA -0.362 52.627 53.050 -0.102 0.000 0.902 252 N CB -0.035 38.397 38.487 -0.093 0.000 1.078 252 N HN 0.079 nan 8.380 nan 0.000 0.513 253 I N 1.446 121.834 120.570 -0.303 0.000 2.741 253 I HA -0.042 4.128 4.170 0.000 0.000 0.288 253 I C -0.391 175.531 176.117 -0.326 0.000 1.192 253 I CA 0.437 61.416 61.300 -0.534 0.000 1.426 253 I CB 0.208 37.673 38.000 -0.891 0.000 1.367 253 I HN 0.278 nan 8.210 nan 0.000 0.563 254 N N 6.225 124.755 118.700 -0.283 0.000 2.524 254 N HA 0.164 4.904 4.740 0.000 0.000 0.261 254 N C 0.100 175.623 175.510 0.021 0.000 0.998 254 N CA -0.818 52.189 53.050 -0.071 0.000 0.915 254 N CB 0.641 39.124 38.487 -0.007 0.000 1.187 254 N HN 0.695 nan 8.380 nan 0.000 0.507 255 W N 1.743 123.100 121.300 0.095 0.000 2.387 255 W HA -0.137 4.523 4.660 0.000 0.000 0.272 255 W C 2.375 178.948 176.519 0.089 0.000 1.224 255 W CA 0.569 58.008 57.345 0.156 0.000 1.210 255 W CB 0.204 29.694 29.460 0.050 0.000 1.125 255 W HN 0.586 nan 8.180 nan 0.000 0.572 256 S N -0.937 114.924 115.700 0.270 0.000 2.593 256 S HA -0.037 4.433 4.470 0.000 0.000 0.217 256 S C 1.640 176.300 174.600 0.101 0.000 0.966 256 S CA 0.549 58.840 58.200 0.152 0.000 0.914 256 S CB -0.636 62.627 63.200 0.106 0.000 0.776 256 S HN 0.170 nan 8.310 nan 0.000 0.523 257 S N 0.541 116.309 115.700 0.112 0.000 2.489 257 S HA 0.266 4.736 4.470 0.000 0.000 0.228 257 S C 0.770 175.384 174.600 0.023 0.000 0.995 257 S CA -0.248 57.994 58.200 0.069 0.000 0.934 257 S CB -0.101 63.151 63.200 0.087 0.000 0.771 257 S HN 0.255 nan 8.310 nan 0.000 0.522 258 R N 1.438 121.930 120.500 -0.015 0.000 2.740 258 R HA 0.523 4.863 4.340 0.000 0.000 0.282 258 R C -0.531 175.729 176.300 -0.068 0.000 0.969 258 R CA -0.797 55.227 56.100 -0.126 0.000 0.918 258 R CB 1.127 31.167 30.300 -0.433 0.000 1.175 258 R HN 0.214 nan 8.270 nan 0.000 0.464 259 R N 1.911 122.376 120.500 -0.059 0.000 2.531 259 R HA 0.357 4.697 4.340 0.000 0.000 0.273 259 R C -2.050 174.238 176.300 -0.021 0.000 1.070 259 R CA -2.008 54.078 56.100 -0.025 0.000 1.112 259 R CB -0.094 30.200 30.300 -0.011 0.000 1.049 259 R HN 0.326 nan 8.270 nan 0.000 0.508 260 P HA 0.017 nan 4.420 nan 0.000 0.268 260 P C -0.494 176.835 177.300 0.048 0.000 1.204 260 P CA -0.214 62.911 63.100 0.041 0.000 0.768 260 P CB 0.477 32.200 31.700 0.038 0.000 0.842 261 Q N 2.889 122.735 119.800 0.077 0.000 2.296 261 Q HA 0.225 4.565 4.340 0.000 0.000 0.262 261 Q C 0.191 176.249 176.000 0.097 0.000 0.981 261 Q CA 0.676 56.529 55.803 0.084 0.000 0.905 261 Q CB 0.461 29.265 28.738 0.109 0.000 1.186 261 Q HN 0.347 nan 8.270 nan 0.000 0.399 262 M N 0.798 120.453 119.600 0.092 0.000 3.150 262 M HA 0.232 4.712 4.480 0.000 0.000 0.198 262 M C 0.108 176.493 176.300 0.140 0.000 1.867 262 M CA -0.011 55.346 55.300 0.095 0.000 1.442 262 M CB -0.946 31.694 32.600 0.066 0.000 1.090 262 M HN 0.566 nan 8.290 nan 0.000 0.600 263 D N 1.412 121.866 120.400 0.090 0.000 2.378 263 D HA 0.237 4.877 4.640 0.000 0.000 0.238 263 D C -1.040 175.332 176.300 0.120 0.000 1.180 263 D CA 0.309 54.330 54.000 0.035 0.000 0.895 263 D CB 0.615 41.404 40.800 -0.018 0.000 1.192 263 D HN 0.112 nan 8.370 nan 0.000 0.438 264 F N -0.784 119.194 119.950 0.047 0.000 2.626 264 F HA 0.713 5.240 4.527 0.000 0.000 0.311 264 F C -2.775 173.058 175.800 0.055 0.000 1.088 264 F CA -2.027 55.998 58.000 0.043 0.000 0.949 264 F CB 1.234 40.255 39.000 0.034 0.000 1.322 264 F HN 0.063 nan 8.300 nan 0.000 0.461 265 P HA 0.264 nan 4.420 nan 0.000 0.286 265 P C -0.878 176.535 177.300 0.189 0.000 1.292 265 P CA -0.562 62.609 63.100 0.120 0.000 0.842 265 P CB 2.335 34.107 31.700 0.120 0.000 1.207 266 V N 1.019 121.005 119.914 0.119 0.000 2.557 266 V HA 0.056 4.176 4.120 0.000 0.000 0.301 266 V C -0.126 176.072 176.094 0.172 0.000 1.026 266 V CA 1.025 63.404 62.300 0.132 0.000 1.137 266 V CB -0.425 31.440 31.823 0.071 0.000 0.917 266 V HN 0.639 nan 8.190 nan 0.000 0.484 267 Q N 5.475 125.405 119.800 0.217 0.000 2.359 267 Q HA 0.754 5.094 4.340 0.000 0.000 0.274 267 Q C -0.969 175.153 176.000 0.203 0.000 1.074 267 Q CA -0.162 55.778 55.803 0.228 0.000 0.810 267 Q CB 2.501 31.416 28.738 0.295 0.000 1.342 267 Q HN 1.062 nan 8.270 nan 0.000 0.427 268 S N 1.149 116.914 115.700 0.109 0.000 2.550 268 S HA 1.017 5.487 4.470 0.000 0.000 0.270 268 S C -1.425 173.097 174.600 -0.130 0.000 1.145 268 S CA -0.354 57.825 58.200 -0.034 0.000 0.852 268 S CB 1.502 64.673 63.200 -0.048 0.000 1.119 268 S HN 1.107 nan 8.310 nan 0.000 0.465 269 A N 1.361 123.941 122.820 -0.400 0.000 2.549 269 A HA 0.750 5.070 4.320 0.000 0.000 0.297 269 A C -1.066 176.523 177.584 0.008 0.000 1.061 269 A CA -0.816 51.130 52.037 -0.151 0.000 0.690 269 A CB 0.899 19.696 19.000 -0.339 0.000 1.287 269 A HN 0.876 nan 8.150 nan 0.000 0.402 270 I N 1.440 122.247 120.570 0.396 0.000 2.396 270 I HA 0.154 4.324 4.170 0.000 0.000 0.289 270 I C 0.464 176.642 176.117 0.102 0.000 1.056 270 I CA -0.075 61.322 61.300 0.163 0.000 1.365 270 I CB 0.999 39.032 38.000 0.055 0.000 1.407 270 I HN 0.730 nan 8.210 nan 0.000 0.509 271 C N 1.867 121.138 119.300 -0.050 0.000 3.364 271 C HA 0.018 4.478 4.460 0.000 0.000 0.340 271 C C 2.333 177.308 174.990 -0.024 0.000 1.336 271 C CA 0.222 59.235 59.018 -0.009 0.000 1.778 271 C CB -0.674 27.052 27.740 -0.024 0.000 2.398 271 C HN 0.878 nan 8.230 nan 0.000 0.667 272 S N 0.975 116.636 115.700 -0.067 0.000 2.562 272 S HA 0.187 4.657 4.470 0.000 0.000 0.221 272 S C 0.437 175.023 174.600 -0.024 0.000 0.975 272 S CA 0.568 58.736 58.200 -0.054 0.000 0.918 272 S CB -0.587 62.564 63.200 -0.081 0.000 0.772 272 S HN 0.649 nan 8.310 nan 0.000 0.531 273 V N -2.726 117.181 119.914 -0.012 0.000 3.159 273 V HA 0.667 4.787 4.120 0.000 0.000 0.308 273 V C -1.045 175.061 176.094 0.019 0.000 1.190 273 V CA -1.210 61.090 62.300 -0.001 0.000 1.037 273 V CB 1.884 33.700 31.823 -0.013 0.000 1.060 273 V HN -0.006 nan 8.190 nan 0.000 0.437 274 E N 0.958 121.173 120.200 0.024 0.000 2.342 274 E HA 0.284 4.634 4.350 0.000 0.000 0.257 274 E C 0.203 176.825 176.600 0.037 0.000 1.150 274 E CA -0.255 56.172 56.400 0.044 0.000 0.926 274 E CB 1.321 31.045 29.700 0.039 0.000 1.074 274 E HN 0.851 nan 8.360 nan 0.000 0.449 275 D N -0.317 120.123 120.400 0.066 0.000 2.218 275 D HA -0.056 4.584 4.640 0.000 0.000 0.204 275 D C -0.048 176.270 176.300 0.030 0.000 0.976 275 D CA 0.958 54.995 54.000 0.061 0.000 0.853 275 D CB 0.308 41.176 40.800 0.114 0.000 0.939 275 D HN -0.043 nan 8.370 nan 0.000 0.481 276 V N 0.548 120.480 119.914 0.030 0.000 2.462 276 V HA 0.307 4.427 4.120 0.000 0.000 0.288 276 V C -0.734 175.370 176.094 0.016 0.000 1.020 276 V CA -0.751 61.561 62.300 0.020 0.000 0.857 276 V CB 1.920 33.757 31.823 0.024 0.000 1.013 276 V HN -0.119 nan 8.190 nan 0.000 0.431 277 Q N 4.565 124.370 119.800 0.008 0.000 2.305 277 Q HA 0.728 5.068 4.340 0.000 0.000 0.271 277 Q C -0.600 175.402 176.000 0.003 0.000 1.046 277 Q CA -0.886 54.921 55.803 0.007 0.000 0.798 277 Q CB 2.152 30.892 28.738 0.004 0.000 1.286 277 Q HN 0.805 nan 8.270 nan 0.000 0.435 278 M N 2.842 122.444 119.600 0.005 0.000 2.217 278 M HA 0.477 4.957 4.480 0.000 0.000 0.352 278 M C -0.606 175.694 176.300 0.000 0.000 1.376 278 M CA -0.377 54.925 55.300 0.003 0.000 1.107 278 M CB 0.457 33.060 32.600 0.005 0.000 1.723 278 M HN 0.248 nan 8.290 nan 0.000 0.461 279 V N 0.908 120.821 119.914 -0.002 0.000 3.007 279 V HA 0.696 4.816 4.120 0.000 0.000 0.311 279 V C -0.598 175.494 176.094 -0.003 0.000 1.120 279 V CA -1.258 61.040 62.300 -0.003 0.000 0.980 279 V CB 1.919 33.739 31.823 -0.006 0.000 1.033 279 V HN 0.968 nan 8.190 nan 0.000 0.429 280 K N 1.696 122.094 120.400 -0.003 0.000 2.368 280 K HA 0.460 4.780 4.320 0.000 0.000 0.282 280 K C -2.596 174.001 176.600 -0.005 0.000 1.035 280 K CA -1.144 55.141 56.287 -0.003 0.000 0.973 280 K CB 0.255 32.753 32.500 -0.002 0.000 0.957 280 K HN 0.521 nan 8.250 nan 0.000 0.474 281 P HA -0.025 nan 4.420 nan 0.000 0.264 281 P C 0.311 177.608 177.300 -0.006 0.000 1.173 281 P CA 0.975 64.071 63.100 -0.006 0.000 0.761 281 P CB 0.459 32.156 31.700 -0.006 0.000 0.794 282 G N 1.520 110.316 108.800 -0.008 0.000 2.255 282 G HA2 -0.079 3.881 3.960 0.000 0.000 0.216 282 G HA3 -0.079 3.881 3.960 0.000 0.000 0.216 282 G C -1.306 173.589 174.900 -0.008 0.000 1.307 282 G CA -0.843 44.253 45.100 -0.007 0.000 1.162 282 G HN 0.476 nan 8.290 nan 0.000 0.494 283 K N 0.443 120.839 120.400 -0.008 0.000 2.316 283 K HA 0.482 4.802 4.320 0.000 0.000 0.289 283 K C -0.346 176.249 176.600 -0.009 0.000 1.070 283 K CA -0.211 56.071 56.287 -0.008 0.000 0.928 283 K CB 1.887 34.382 32.500 -0.007 0.000 1.039 283 K HN 0.882 nan 8.250 nan 0.000 0.480 284 V N 2.275 122.184 119.914 -0.009 0.000 2.409 284 V HA 0.219 4.339 4.120 0.000 0.000 0.291 284 V C -0.289 175.798 176.094 -0.011 0.000 1.020 284 V CA -0.513 61.781 62.300 -0.010 0.000 0.848 284 V CB 1.719 33.536 31.823 -0.011 0.000 0.990 284 V HN 0.769 nan 8.190 nan 0.000 0.430 285 S N 7.998 123.689 115.700 -0.015 0.000 2.430 285 S HA 0.412 4.882 4.470 0.000 0.000 0.282 285 S C -0.166 174.419 174.600 -0.025 0.000 1.186 285 S CA -0.649 57.540 58.200 -0.019 0.000 1.060 285 S CB -0.253 62.930 63.200 -0.028 0.000 0.966 285 S HN 0.641 nan 8.310 nan 0.000 0.501 286 I N 5.972 126.536 120.570 -0.010 0.000 2.287 286 I HA 0.357 4.527 4.170 0.000 0.000 0.290 286 I C 0.409 176.494 176.117 -0.053 0.000 1.069 286 I CA -0.105 61.194 61.300 -0.002 0.000 1.237 286 I CB 0.393 38.430 38.000 0.060 0.000 1.418 286 I HN 0.637 nan 8.210 nan 0.000 0.481 287 K N 4.045 124.328 120.400 -0.195 0.000 2.259 287 K HA 0.782 5.102 4.320 0.000 0.000 0.252 287 K C -0.224 175.944 176.600 -0.721 0.000 0.936 287 K CA -0.508 55.523 56.287 -0.426 0.000 0.810 287 K CB 2.819 35.159 32.500 -0.267 0.000 1.143 287 K HN 0.787 nan 8.250 nan 0.000 0.427 288 G N 1.437 109.396 108.800 -1.401 0.000 2.650 288 G HA2 0.368 4.328 3.960 0.000 0.000 0.310 288 G HA3 0.368 4.328 3.960 0.000 0.000 0.310 288 G C -2.102 172.249 174.900 -0.915 0.000 1.270 288 G CA -0.671 43.686 45.100 -1.239 0.000 0.810 288 G HN 0.560 nan 8.290 nan 0.000 0.493 289 Y N -1.363 118.740 120.300 -0.328 0.000 2.536 289 Y HA 0.893 5.443 4.550 0.000 0.000 0.347 289 Y C -0.244 175.786 175.900 0.216 0.000 1.000 289 Y CA -1.658 56.337 58.100 -0.175 0.000 1.051 289 Y CB 1.829 40.055 38.460 -0.390 0.000 1.259 289 Y HN 1.097 nan 8.280 nan 0.000 0.468 290 A N 2.133 125.177 122.820 0.374 0.000 2.486 290 A HA 0.901 5.221 4.320 0.000 0.000 0.300 290 A C -1.597 176.229 177.584 0.403 0.000 1.048 290 A CA -0.422 51.815 52.037 0.333 0.000 0.696 290 A CB 1.371 20.463 19.000 0.152 0.000 1.278 290 A HN 1.459 nan 8.150 nan 0.000 0.405 291 V N -1.267 118.887 119.914 0.400 0.000 3.178 291 V HA 0.921 5.041 4.120 0.000 0.000 0.302 291 V C -0.190 176.100 176.094 0.326 0.000 1.262 291 V CA -0.650 61.883 62.300 0.388 0.000 1.030 291 V CB 1.364 33.483 31.823 0.492 0.000 1.074 291 V HN 1.076 nan 8.190 nan 0.000 0.438 292 S N -0.446 115.396 115.700 0.236 0.000 2.595 292 S HA 0.867 5.337 4.470 0.000 0.000 0.281 292 S C 0.123 174.556 174.600 -0.279 0.000 1.117 292 S CA 0.139 58.358 58.200 0.032 0.000 0.873 292 S CB 1.942 65.133 63.200 -0.015 0.000 1.108 292 S HN 1.585 nan 8.310 nan 0.000 0.477 293 G N 0.113 108.361 108.800 -0.921 0.000 2.543 293 G HA2 0.488 4.448 3.960 0.000 0.000 0.290 293 G HA3 0.488 4.448 3.960 0.000 0.000 0.290 293 G C 1.007 175.710 174.900 -0.328 0.000 1.310 293 G CA 0.086 44.497 45.100 -1.149 0.000 1.025 293 G HN 1.789 nan 8.290 nan 0.000 0.502 294 G N -2.196 106.536 108.800 -0.114 0.000 2.155 294 G HA2 0.199 4.159 3.960 0.000 0.000 0.257 294 G HA3 0.199 4.159 3.960 0.000 0.000 0.257 294 G C 1.470 176.450 174.900 0.133 0.000 0.983 294 G CA 1.169 46.306 45.100 0.061 0.000 0.676 294 G HN 2.563 nan 8.290 nan 0.000 0.528 295 G N -1.472 107.407 108.800 0.131 0.000 2.143 295 G HA2 -0.263 3.697 3.960 0.000 0.000 0.249 295 G HA3 -0.263 3.697 3.960 0.000 0.000 0.249 295 G C 0.363 175.158 174.900 -0.175 0.000 0.981 295 G CA 0.871 45.829 45.100 -0.236 0.000 0.665 295 G HN 1.029 nan 8.290 nan 0.000 0.528 296 R N 0.470 120.926 120.500 -0.072 0.000 2.390 296 R HA 0.504 4.844 4.340 0.000 0.000 0.291 296 R C 1.168 177.477 176.300 0.014 0.000 1.070 296 R CA 0.230 56.305 56.100 -0.042 0.000 1.014 296 R CB 0.945 31.223 30.300 -0.037 0.000 1.007 296 R HN 0.254 nan 8.270 nan 0.000 0.466 297 G N 2.171 110.998 108.800 0.045 0.000 2.543 297 G HA2 0.344 4.304 3.960 0.000 0.000 0.290 297 G HA3 0.344 4.304 3.960 0.000 0.000 0.290 297 G C -0.295 174.692 174.900 0.145 0.000 1.310 297 G CA -0.643 44.546 45.100 0.148 0.000 1.025 297 G HN 0.363 nan 8.290 nan 0.000 0.502 298 I N 0.633 121.337 120.570 0.222 0.000 2.354 298 I HA 0.229 4.399 4.170 0.000 0.000 0.286 298 I C 0.695 176.916 176.117 0.173 0.000 1.007 298 I CA -0.460 60.927 61.300 0.145 0.000 1.167 298 I CB 1.301 39.352 38.000 0.085 0.000 1.320 298 I HN 0.628 nan 8.210 nan 0.000 0.458 299 E N 5.943 126.189 120.200 0.078 0.000 2.216 299 E HA 0.041 4.391 4.350 0.000 0.000 0.192 299 E C 0.385 176.997 176.600 0.019 0.000 0.988 299 E CA 1.055 57.482 56.400 0.044 0.000 0.834 299 E CB 0.485 30.185 29.700 0.001 0.000 0.772 299 E HN 0.539 nan 8.360 nan 0.000 0.479 300 R N -0.945 119.546 120.500 -0.014 0.000 2.561 300 R HA 0.403 4.743 4.340 0.000 0.000 0.266 300 R C -1.910 174.313 176.300 -0.129 0.000 1.091 300 R CA -0.532 55.528 56.100 -0.066 0.000 0.927 300 R CB 1.811 32.052 30.300 -0.098 0.000 1.240 300 R HN -0.092 nan 8.270 nan 0.000 0.449 301 V N 3.300 123.117 119.914 -0.162 0.000 2.448 301 V HA 0.396 4.516 4.120 0.000 0.000 0.295 301 V C -0.803 175.128 176.094 -0.272 0.000 1.025 301 V CA -0.792 61.331 62.300 -0.297 0.000 0.859 301 V CB 1.821 33.379 31.823 -0.441 0.000 0.988 301 V HN 0.671 nan 8.190 nan 0.000 0.431 302 D N 4.281 124.493 120.400 -0.315 0.000 2.192 302 D HA 0.648 5.288 4.640 0.000 0.000 0.246 302 D C -0.538 175.766 176.300 0.006 0.000 1.042 302 D CA -0.065 53.830 54.000 -0.175 0.000 0.847 302 D CB 2.392 42.941 40.800 -0.419 0.000 1.186 302 D HN 0.338 nan 8.370 nan 0.000 0.461 303 I N 1.008 121.678 120.570 0.168 0.000 2.498 303 I HA 0.276 4.446 4.170 0.000 0.000 0.290 303 I C -0.318 175.842 176.117 0.073 0.000 1.032 303 I CA -0.596 60.789 61.300 0.143 0.000 1.073 303 I CB 1.986 40.006 38.000 0.033 0.000 1.251 303 I HN 0.136 nan 8.210 nan 0.000 0.426 304 S N 5.891 121.493 115.700 -0.163 0.000 2.500 304 S HA 0.620 5.090 4.470 0.000 0.000 0.301 304 S C 0.098 174.513 174.600 -0.309 0.000 1.092 304 S CA -0.577 57.309 58.200 -0.523 0.000 1.030 304 S CB 1.311 63.694 63.200 -1.361 0.000 1.031 304 S HN 0.596 nan 8.310 nan 0.000 0.483 305 L N 3.047 124.118 121.223 -0.254 0.000 2.766 305 L HA 0.385 4.725 4.340 0.000 0.000 0.242 305 L C 0.158 176.936 176.870 -0.153 0.000 1.136 305 L CA -0.045 54.701 54.840 -0.157 0.000 0.933 305 L CB 0.156 42.150 42.059 -0.109 0.000 1.241 305 L HN 0.658 nan 8.230 nan 0.000 0.522 306 D N -0.836 119.439 120.400 -0.209 0.000 2.740 306 D HA 0.167 4.807 4.640 0.000 0.000 0.301 306 D C 1.013 177.221 176.300 -0.154 0.000 1.408 306 D CA 0.113 54.018 54.000 -0.158 0.000 0.808 306 D CB 0.549 41.263 40.800 -0.143 0.000 1.128 306 D HN 0.097 nan 8.370 nan 0.000 0.465 307 G N 0.303 109.011 108.800 -0.153 0.000 2.147 307 G HA2 -0.057 3.903 3.960 0.000 0.000 0.244 307 G HA3 -0.057 3.903 3.960 0.000 0.000 0.244 307 G C 1.143 175.997 174.900 -0.076 0.000 1.005 307 G CA 0.335 45.388 45.100 -0.078 0.000 0.713 307 G HN 1.403 nan 8.290 nan 0.000 0.515 308 G N -1.107 107.505 108.800 -0.314 0.000 2.143 308 G HA2 -0.303 3.657 3.960 0.000 0.000 0.248 308 G HA3 -0.303 3.657 3.960 0.000 0.000 0.248 308 G C 1.022 175.809 174.900 -0.188 0.000 0.991 308 G CA 1.355 46.199 45.100 -0.425 0.000 0.689 308 G HN 0.952 nan 8.290 nan 0.000 0.522 309 K N -0.433 119.849 120.400 -0.198 0.000 2.057 309 K HA 0.026 4.346 4.320 0.000 0.000 0.206 309 K C 0.930 177.460 176.600 -0.116 0.000 1.050 309 K CA 1.210 57.447 56.287 -0.083 0.000 0.935 309 K CB -0.003 32.454 32.500 -0.071 0.000 0.715 309 K HN 0.452 nan 8.250 nan 0.000 0.439 310 N N -0.969 117.535 118.700 -0.326 0.000 2.235 310 N HA 0.202 4.942 4.740 0.000 0.000 0.293 310 N C -1.582 173.608 175.510 -0.533 0.000 1.083 310 N CA -0.467 52.430 53.050 -0.255 0.000 0.801 310 N CB 1.554 39.967 38.487 -0.124 0.000 1.559 310 N HN -0.045 nan 8.380 nan 0.000 0.472 311 W N 0.548 121.808 121.300 -0.066 0.000 2.844 311 W HA 0.670 5.330 4.660 0.000 0.000 0.340 311 W C -0.390 176.081 176.519 -0.080 0.000 1.093 311 W CA -0.663 56.624 57.345 -0.095 0.000 1.212 311 W CB 1.279 30.655 29.460 -0.140 0.000 1.422 311 W HN -0.026 nan 8.180 nan 0.000 0.515 312 V N 1.123 121.124 119.914 0.146 0.000 2.962 312 V HA 0.360 4.480 4.120 0.000 0.000 0.313 312 V C -0.739 175.385 176.094 0.050 0.000 1.099 312 V CA -1.296 61.044 62.300 0.066 0.000 0.971 312 V CB 2.088 33.922 31.823 0.019 0.000 1.028 312 V HN 0.551 nan 8.190 nan 0.000 0.430 313 E N 2.175 122.386 120.200 0.019 0.000 2.227 313 E HA 0.675 5.025 4.350 0.000 0.000 0.282 313 E C -0.159 176.436 176.600 -0.009 0.000 1.015 313 E CA -0.337 56.057 56.400 -0.010 0.000 0.823 313 E CB 1.573 31.263 29.700 -0.017 0.000 1.081 313 E HN 0.901 nan 8.360 nan 0.000 0.396 314 A N 3.182 125.984 122.820 -0.030 0.000 2.257 314 A HA 0.453 4.773 4.320 0.000 0.000 0.289 314 A C -0.055 177.541 177.584 0.020 0.000 1.095 314 A CA -0.309 51.735 52.037 0.011 0.000 0.836 314 A CB 0.697 19.714 19.000 0.029 0.000 1.111 314 A HN 0.757 nan 8.150 nan 0.000 0.497 315 S N 0.094 115.825 115.700 0.051 0.000 2.632 315 S HA 0.672 5.142 4.470 0.000 0.000 0.271 315 S C -0.151 174.483 174.600 0.056 0.000 1.260 315 S CA -0.746 57.479 58.200 0.042 0.000 1.010 315 S CB 0.780 63.998 63.200 0.030 0.000 0.965 315 S HN 0.945 nan 8.310 nan 0.000 0.534 316 R N 0.018 120.543 120.500 0.041 0.000 2.621 316 R HA 0.709 5.049 4.340 0.000 0.000 0.284 316 R C -1.664 174.616 176.300 -0.033 0.000 0.998 316 R CA -0.649 55.451 56.100 -0.000 0.000 0.895 316 R CB 1.524 31.812 30.300 -0.021 0.000 1.195 316 R HN 0.633 nan 8.270 nan 0.000 0.450 317 T N 1.845 116.306 114.554 -0.155 0.000 2.956 317 T HA 0.291 4.641 4.350 0.000 0.000 0.312 317 T C -0.294 174.228 174.700 -0.296 0.000 1.151 317 T CA -0.676 61.336 62.100 -0.147 0.000 1.024 317 T CB 2.615 71.420 68.868 -0.105 0.000 1.140 317 T HN 0.622 nan 8.240 nan 0.000 0.473 318 Q N 0.827 120.426 119.800 -0.336 0.000 3.068 318 Q HA 0.332 4.672 4.340 0.000 0.000 0.219 318 Q C -0.266 175.079 176.000 -1.092 0.000 1.163 318 Q CA -0.739 54.593 55.803 -0.785 0.000 0.316 318 Q CB 0.228 28.641 28.738 -0.541 0.000 5.753 318 Q HN 0.598 nan 8.270 nan 0.000 0.323 319 E N 2.625 122.277 120.200 -0.912 0.000 2.529 319 E HA -0.016 4.334 4.350 0.000 0.000 0.259 319 E C -2.350 174.149 176.600 -0.168 0.000 0.966 319 E CA -0.898 55.298 56.400 -0.340 0.000 0.937 319 E CB 0.325 29.973 29.700 -0.087 0.000 0.923 319 E HN 0.091 nan 8.360 nan 0.000 0.468 320 P HA 0.104 nan 4.420 nan 0.000 0.275 320 P C 0.707 177.995 177.300 -0.021 0.000 1.228 320 P CA 0.367 63.445 63.100 -0.038 0.000 0.786 320 P CB 1.173 32.873 31.700 -0.001 0.000 0.927 321 G N 1.420 110.208 108.800 -0.019 0.000 3.757 321 G HA2 -0.288 3.672 3.960 0.000 0.000 0.215 321 G HA3 -0.288 3.672 3.960 0.000 0.000 0.215 321 G C 0.363 175.257 174.900 -0.010 0.000 1.411 321 G CA 0.139 45.234 45.100 -0.009 0.000 0.896 321 G HN 0.751 nan 8.290 nan 0.000 0.581 322 K N 2.042 122.436 120.400 -0.010 0.000 2.586 322 K HA 0.067 4.387 4.320 0.000 0.000 0.280 322 K C 0.554 177.147 176.600 -0.010 0.000 0.972 322 K CA 0.601 56.883 56.287 -0.009 0.000 1.040 322 K CB 0.201 32.698 32.500 -0.006 0.000 0.870 322 K HN 0.582 nan 8.250 nan 0.000 0.497 323 Q N 3.631 123.423 119.800 -0.014 0.000 2.267 323 Q HA 0.032 4.372 4.340 0.000 0.000 0.255 323 Q C -1.349 174.645 176.000 -0.009 0.000 0.923 323 Q CA -0.568 55.226 55.803 -0.014 0.000 0.925 323 Q CB 0.666 29.376 28.738 -0.046 0.000 1.195 323 Q HN 0.521 nan 8.270 nan 0.000 0.417 324 Y N 5.385 125.630 120.300 -0.091 0.000 2.402 324 Y HA 0.343 4.893 4.550 0.000 0.000 0.333 324 Y C -1.005 174.827 175.900 -0.113 0.000 1.076 324 Y CA -0.077 57.968 58.100 -0.092 0.000 1.299 324 Y CB 0.381 38.797 38.460 -0.072 0.000 1.197 324 Y HN 0.504 nan 8.280 nan 0.000 0.517 325 I N 5.446 125.495 120.570 -0.869 0.000 2.498 325 I HA 0.187 4.357 4.170 0.000 0.000 0.290 325 I C 0.746 176.292 176.117 -0.952 0.000 1.032 325 I CA -0.526 60.266 61.300 -0.846 0.000 1.073 325 I CB 2.038 39.568 38.000 -0.784 0.000 1.251 325 I HN 0.644 nan 8.210 nan 0.000 0.426 326 S N 3.634 118.929 115.700 -0.675 0.000 2.338 326 S HA -0.001 4.469 4.470 0.000 0.000 0.218 326 S C 0.729 175.240 174.600 -0.147 0.000 1.032 326 S CA 1.303 59.288 58.200 -0.359 0.000 0.999 326 S CB 0.061 63.200 63.200 -0.102 0.000 0.905 326 S HN 0.658 nan 8.310 nan 0.000 0.439 327 E N 0.650 120.802 120.200 -0.080 0.000 2.267 327 E HA 0.364 4.714 4.350 0.000 0.000 0.241 327 E C -1.149 175.468 176.600 0.028 0.000 0.950 327 E CA -0.127 56.253 56.400 -0.033 0.000 0.776 327 E CB 1.008 30.688 29.700 -0.033 0.000 1.207 327 E HN 0.439 nan 8.360 nan 0.000 0.436 328 H N -0.431 118.564 119.070 -0.126 0.000 3.046 328 H HA 0.080 4.636 4.556 0.000 0.000 0.363 328 H C 0.917 176.191 175.328 -0.091 0.000 1.203 328 H CA -0.283 55.697 56.048 -0.114 0.000 1.169 328 H CB 1.431 31.104 29.762 -0.148 0.000 1.851 328 H HN 0.264 nan 8.280 nan 0.000 0.546 329 S N 1.208 116.771 115.700 -0.228 0.000 2.399 329 S HA -0.212 4.258 4.470 0.000 0.000 0.231 329 S C 1.982 176.576 174.600 -0.011 0.000 1.022 329 S CA 1.451 59.568 58.200 -0.139 0.000 0.983 329 S CB -0.471 62.602 63.200 -0.211 0.000 0.803 329 S HN 0.595 nan 8.310 nan 0.000 0.480 330 S N 1.895 117.662 115.700 0.112 0.000 2.453 330 S HA 0.042 4.512 4.470 0.000 0.000 0.231 330 S C 1.056 175.720 174.600 0.108 0.000 1.005 330 S CA 0.286 58.570 58.200 0.139 0.000 0.949 330 S CB -0.896 62.424 63.200 0.201 0.000 0.774 330 S HN 0.783 nan 8.310 nan 0.000 0.510 331 S N 1.180 116.937 115.700 0.095 0.000 2.580 331 S HA 0.345 4.815 4.470 0.000 0.000 0.274 331 S C -0.794 173.876 174.600 0.117 0.000 1.329 331 S CA -0.699 57.566 58.200 0.109 0.000 1.036 331 S CB 0.648 63.872 63.200 0.039 0.000 0.919 331 S HN 0.184 nan 8.310 nan 0.000 0.515 332 D N 1.811 122.331 120.400 0.201 0.000 2.494 332 D HA 0.182 4.822 4.640 0.000 0.000 0.217 332 D C 1.112 177.503 176.300 0.153 0.000 1.153 332 D CA -0.281 53.841 54.000 0.204 0.000 0.954 332 D CB 1.056 42.064 40.800 0.348 0.000 1.034 332 D HN 0.786 nan 8.370 nan 0.000 0.518 333 K N 0.570 120.928 120.400 -0.070 0.000 2.283 333 K HA -0.097 4.223 4.320 0.000 0.000 0.202 333 K C 0.838 177.359 176.600 -0.131 0.000 1.048 333 K CA 0.596 56.762 56.287 -0.202 0.000 0.948 333 K CB -0.000 32.204 32.500 -0.493 0.000 0.742 333 K HN 0.339 nan 8.250 nan 0.000 0.458 334 W N 1.669 123.049 121.300 0.133 0.000 3.353 334 W HA 0.339 4.999 4.660 0.000 0.000 0.304 334 W C 0.412 177.019 176.519 0.146 0.000 1.273 334 W CA -0.817 56.600 57.345 0.119 0.000 1.773 334 W CB 0.436 29.953 29.460 0.095 0.000 1.095 334 W HN 0.061 nan 8.180 nan 0.000 0.676 335 A N 0.741 123.781 122.820 0.367 0.000 2.337 335 A HA 0.627 4.947 4.320 0.000 0.000 0.331 335 A C -0.494 177.335 177.584 0.408 0.000 1.137 335 A CA -0.836 51.393 52.037 0.320 0.000 0.807 335 A CB 0.433 19.645 19.000 0.352 0.000 1.250 335 A HN 0.218 nan 8.150 nan 0.000 0.468 336 W N 1.182 122.597 121.300 0.191 0.000 2.042 336 W HA 0.488 5.148 4.660 0.000 0.000 0.358 336 W C -1.071 175.558 176.519 0.183 0.000 1.325 336 W CA -0.920 56.532 57.345 0.179 0.000 1.311 336 W CB -0.865 28.667 29.460 0.120 0.000 1.210 336 W HN 0.347 nan 8.180 nan 0.000 0.620 337 V N 3.315 123.386 119.914 0.260 0.000 2.487 337 V HA 0.306 4.426 4.120 0.000 0.000 0.298 337 V C 0.178 176.188 176.094 -0.140 0.000 1.028 337 V CA -1.140 61.115 62.300 -0.075 0.000 0.860 337 V CB 1.163 32.812 31.823 -0.290 0.000 0.991 337 V HN 0.503 nan 8.190 nan 0.000 0.427 338 L N 5.687 126.768 121.223 -0.237 0.000 2.305 338 L HA 0.546 4.886 4.340 0.000 0.000 0.281 338 L C -0.364 176.445 176.870 -0.100 0.000 1.085 338 L CA -0.204 54.480 54.840 -0.261 0.000 0.813 338 L CB 0.701 42.583 42.059 -0.295 0.000 1.157 338 L HN 0.738 nan 8.230 nan 0.000 0.436 339 F N 1.466 121.311 119.950 -0.175 0.000 2.480 339 F HA 0.772 5.299 4.527 0.000 0.000 0.329 339 F C -0.396 175.342 175.800 -0.102 0.000 1.091 339 F CA -0.981 56.943 58.000 -0.126 0.000 0.972 339 F CB 1.525 40.457 39.000 -0.114 0.000 1.150 339 F HN 0.456 nan 8.300 nan 0.000 0.467 340 E N 2.848 123.131 120.200 0.139 0.000 2.308 340 E HA 0.770 5.120 4.350 0.000 0.000 0.275 340 E C -2.115 174.552 176.600 0.112 0.000 0.890 340 E CA -0.862 55.570 56.400 0.053 0.000 0.754 340 E CB 1.848 31.522 29.700 -0.043 0.000 1.207 340 E HN 1.141 nan 8.360 nan 0.000 0.426 341 A N 2.878 125.757 122.820 0.099 0.000 2.408 341 A HA 0.627 4.947 4.320 0.000 0.000 0.295 341 A C -0.811 176.793 177.584 0.033 0.000 1.040 341 A CA -0.761 51.315 52.037 0.066 0.000 0.707 341 A CB 1.701 20.748 19.000 0.079 0.000 1.235 341 A HN 0.535 nan 8.150 nan 0.000 0.418 342 T N 3.226 117.790 114.554 0.016 0.000 2.780 342 T HA 0.557 4.907 4.350 0.000 0.000 0.294 342 T C 0.276 174.977 174.700 0.002 0.000 0.949 342 T CA 0.251 62.354 62.100 0.004 0.000 1.074 342 T CB -0.178 68.689 68.868 -0.001 0.000 0.910 342 T HN 0.695 nan 8.240 nan 0.000 0.501 343 I N -0.367 120.201 120.570 -0.002 0.000 2.957 343 I HA 0.707 4.877 4.170 0.000 0.000 0.310 343 I C -0.971 175.139 176.117 -0.011 0.000 1.063 343 I CA -1.122 60.173 61.300 -0.008 0.000 1.033 343 I CB 2.214 40.207 38.000 -0.011 0.000 1.230 343 I HN 0.224 nan 8.210 nan 0.000 0.447 344 D N 3.547 123.939 120.400 -0.014 0.000 2.381 344 D HA 0.435 5.075 4.640 0.000 0.000 0.235 344 D C -0.772 175.518 176.300 -0.017 0.000 1.068 344 D CA -0.000 53.991 54.000 -0.014 0.000 0.832 344 D CB 2.309 43.101 40.800 -0.014 0.000 1.101 344 D HN 0.527 nan 8.370 nan 0.000 0.515 345 V N 0.680 120.585 119.914 -0.015 0.000 2.409 345 V HA 0.576 4.696 4.120 0.000 0.000 0.291 345 V C 0.746 176.831 176.094 -0.014 0.000 1.020 345 V CA -0.682 61.609 62.300 -0.016 0.000 0.848 345 V CB 1.450 33.264 31.823 -0.016 0.000 0.990 345 V HN 0.494 nan 8.190 nan 0.000 0.430 346 S N 2.073 117.764 115.700 -0.015 0.000 2.733 346 S HA 0.346 4.817 4.470 0.000 0.000 0.247 346 S C 0.177 174.770 174.600 -0.012 0.000 1.043 346 S CA 0.085 58.278 58.200 -0.012 0.000 1.066 346 S CB 0.143 63.335 63.200 -0.013 0.000 1.045 346 S HN 1.030 nan 8.310 nan 0.000 0.586 347 Q N 0.190 119.982 119.800 -0.014 0.000 2.630 347 Q HA 0.358 4.698 4.340 0.000 0.000 0.295 347 Q C -1.648 174.343 176.000 -0.014 0.000 0.944 347 Q CA -0.501 55.294 55.803 -0.013 0.000 0.766 347 Q CB 1.320 30.049 28.738 -0.015 0.000 1.471 347 Q HN 0.132 nan 8.270 nan 0.000 0.416 348 T N 2.296 116.842 114.554 -0.013 0.000 2.817 348 T HA 0.293 4.643 4.350 0.000 0.000 0.295 348 T C -0.937 173.753 174.700 -0.017 0.000 0.958 348 T CA 0.526 62.618 62.100 -0.012 0.000 1.157 348 T CB 0.107 68.970 68.868 -0.009 0.000 0.898 348 T HN 0.450 nan 8.240 nan 0.000 0.536 349 T N 3.936 118.478 114.554 -0.020 0.000 2.881 349 T HA 0.282 4.632 4.350 0.000 0.000 0.291 349 T C -0.299 174.384 174.700 -0.029 0.000 0.990 349 T CA -0.781 61.302 62.100 -0.028 0.000 0.976 349 T CB 1.590 70.438 68.868 -0.033 0.000 0.970 349 T HN 0.548 nan 8.240 nan 0.000 0.438 350 E N 2.626 122.807 120.200 -0.031 0.000 2.166 350 E HA 0.292 4.642 4.350 0.000 0.000 0.279 350 E C -0.401 176.171 176.600 -0.046 0.000 1.095 350 E CA -0.312 56.070 56.400 -0.030 0.000 0.888 350 E CB 0.773 30.460 29.700 -0.022 0.000 1.041 350 E HN 0.487 nan 8.360 nan 0.000 0.414 351 V N 6.628 126.515 119.914 -0.045 0.000 2.427 351 V HA 0.469 4.589 4.120 0.000 0.000 0.286 351 V C -0.469 175.605 176.094 -0.033 0.000 1.034 351 V CA -0.454 61.816 62.300 -0.050 0.000 0.893 351 V CB 0.957 32.756 31.823 -0.039 0.000 0.982 351 V HN 0.531 nan 8.190 nan 0.000 0.452 352 I N 6.418 126.977 120.570 -0.017 0.000 2.509 352 I HA 0.770 4.940 4.170 0.000 0.000 0.293 352 I C 0.080 176.276 176.117 0.130 0.000 1.020 352 I CA -0.763 60.588 61.300 0.085 0.000 1.088 352 I CB 1.865 39.955 38.000 0.150 0.000 1.267 352 I HN 0.776 nan 8.210 nan 0.000 0.430 353 A N 6.716 129.606 122.820 0.116 0.000 2.355 353 A HA 0.825 5.145 4.320 0.000 0.000 0.317 353 A C -0.738 176.775 177.584 -0.117 0.000 1.094 353 A CA -0.583 51.443 52.037 -0.019 0.000 0.764 353 A CB 1.327 20.286 19.000 -0.069 0.000 1.230 353 A HN 0.809 nan 8.150 nan 0.000 0.448 354 K N 0.841 121.028 120.400 -0.356 0.000 2.512 354 K HA 0.869 5.190 4.320 0.000 0.000 0.263 354 K C -0.863 175.474 176.600 -0.439 0.000 0.966 354 K CA -0.627 55.380 56.287 -0.467 0.000 0.851 354 K CB 2.254 34.187 32.500 -0.945 0.000 1.395 354 K HN 0.978 nan 8.250 nan 0.000 0.440 355 A N 1.168 123.811 122.820 -0.295 0.000 2.384 355 A HA 0.739 5.059 4.320 0.000 0.000 0.312 355 A C -1.283 176.203 177.584 -0.164 0.000 1.113 355 A CA -0.837 51.069 52.037 -0.219 0.000 0.779 355 A CB 1.949 20.874 19.000 -0.126 0.000 1.307 355 A HN 0.378 nan 8.150 nan 0.000 0.436 356 V N 2.620 122.456 119.914 -0.131 0.000 2.577 356 V HA 0.373 4.493 4.120 0.000 0.000 0.303 356 V C -0.853 175.217 176.094 -0.039 0.000 1.042 356 V CA -0.703 61.543 62.300 -0.090 0.000 0.872 356 V CB 1.730 33.482 31.823 -0.119 0.000 0.998 356 V HN 1.113 nan 8.190 nan 0.000 0.423 357 D N 3.041 123.433 120.400 -0.014 0.000 2.451 357 D HA 0.166 4.806 4.640 0.000 0.000 0.259 357 D C 1.356 177.657 176.300 0.002 0.000 1.201 357 D CA 0.104 54.111 54.000 0.010 0.000 1.028 357 D CB 1.062 41.872 40.800 0.016 0.000 1.095 357 D HN 0.421 nan 8.370 nan 0.000 0.539 358 S N -0.831 114.876 115.700 0.011 0.000 2.440 358 S HA -0.118 4.352 4.470 0.000 0.000 0.238 358 S C 1.679 176.271 174.600 -0.013 0.000 1.010 358 S CA 0.690 58.888 58.200 -0.002 0.000 0.972 358 S CB -0.634 62.562 63.200 -0.006 0.000 0.774 358 S HN 0.683 nan 8.310 nan 0.000 0.501 359 A N 0.353 123.165 122.820 -0.014 0.000 2.337 359 A HA 0.758 5.078 4.320 0.000 0.000 0.227 359 A C 1.444 179.020 177.584 -0.015 0.000 1.259 359 A CA 0.463 52.491 52.037 -0.015 0.000 0.870 359 A CB -0.911 18.080 19.000 -0.015 0.000 0.927 359 A HN 1.482 nan 8.150 nan 0.000 0.497 360 A N -0.450 122.360 122.820 -0.018 0.000 2.861 360 A HA -0.182 4.138 4.320 0.000 0.000 0.261 360 A C 0.269 177.842 177.584 -0.019 0.000 1.351 360 A CA 0.764 52.786 52.037 -0.023 0.000 0.904 360 A CB -2.623 16.363 19.000 -0.023 0.000 1.076 360 A HN 0.556 nan 8.150 nan 0.000 0.729 361 N N -0.377 118.317 118.700 -0.011 0.000 2.479 361 N HA 0.392 5.132 4.740 0.000 0.000 0.257 361 N C 0.387 175.897 175.510 -0.000 0.000 1.232 361 N CA 0.877 53.928 53.050 0.001 0.000 0.920 361 N CB 1.341 39.833 38.487 0.008 0.000 1.105 361 N HN 1.100 nan 8.380 nan 0.000 0.444 362 V N -0.539 119.386 119.914 0.019 0.000 3.019 362 V HA 0.478 4.598 4.120 0.000 0.000 0.317 362 V C -0.095 176.056 176.094 0.094 0.000 1.094 362 V CA -1.006 61.315 62.300 0.034 0.000 1.000 362 V CB 1.719 33.569 31.823 0.044 0.000 1.060 362 V HN 0.476 nan 8.190 nan 0.000 0.443 363 Q N 2.364 122.260 119.800 0.160 0.000 2.235 363 Q HA 0.454 4.794 4.340 0.000 0.000 0.250 363 Q C -2.478 173.724 176.000 0.337 0.000 0.909 363 Q CA -1.864 54.094 55.803 0.259 0.000 0.910 363 Q CB 1.571 30.506 28.738 0.328 0.000 1.223 363 Q HN 0.657 nan 8.270 nan 0.000 0.432 364 P HA -0.090 nan 4.420 nan 0.000 0.268 364 P C -0.028 177.085 177.300 -0.311 0.000 1.205 364 P CA 0.280 63.381 63.100 0.001 0.000 0.771 364 P CB 0.930 32.627 31.700 -0.004 0.000 0.858 365 E N 2.770 122.618 120.200 -0.586 0.000 2.051 365 E HA -0.166 4.184 4.350 0.000 0.000 0.192 365 E C -0.122 176.023 176.600 -0.759 0.000 0.991 365 E CA 1.007 56.567 56.400 -1.400 0.000 0.799 365 E CB 0.084 29.100 29.700 -1.140 0.000 0.748 365 E HN 0.541 nan 8.360 nan 0.000 0.449 366 N N -0.749 117.729 118.700 -0.370 0.000 2.342 366 N HA 0.090 4.830 4.740 0.000 0.000 0.293 366 N C 0.765 176.242 175.510 -0.056 0.000 1.026 366 N CA -0.314 52.635 53.050 -0.169 0.000 0.857 366 N CB 2.386 40.798 38.487 -0.124 0.000 1.256 366 N HN -0.139 nan 8.380 nan 0.000 0.484 367 V N 1.075 120.997 119.914 0.013 0.000 2.277 367 V HA -0.324 3.796 4.120 0.000 0.000 0.253 367 V C 1.572 177.749 176.094 0.138 0.000 1.067 367 V CA 1.729 64.085 62.300 0.093 0.000 1.047 367 V CB -0.711 31.205 31.823 0.155 0.000 0.649 367 V HN 0.646 nan 8.190 nan 0.000 0.447 368 E N 0.773 121.037 120.200 0.106 0.000 2.169 368 E HA -0.229 4.121 4.350 0.000 0.000 0.202 368 E C 2.393 179.057 176.600 0.106 0.000 1.016 368 E CA 1.884 58.344 56.400 0.099 0.000 0.817 368 E CB -0.607 29.103 29.700 0.017 0.000 0.736 368 E HN 0.590 nan 8.360 nan 0.000 0.462 369 S N -0.849 114.886 115.700 0.058 0.000 2.453 369 S HA -0.068 4.402 4.470 0.000 0.000 0.231 369 S C 1.568 176.213 174.600 0.075 0.000 1.005 369 S CA 0.988 59.215 58.200 0.046 0.000 0.949 369 S CB 0.170 63.372 63.200 0.003 0.000 0.774 369 S HN 0.291 nan 8.310 nan 0.000 0.510 370 V N -3.130 116.842 119.914 0.097 0.000 3.477 370 V HA 0.398 4.518 4.120 0.000 0.000 0.297 370 V C 0.226 176.385 176.094 0.109 0.000 1.433 370 V CA -0.912 61.440 62.300 0.087 0.000 1.052 370 V CB -1.028 30.828 31.823 0.053 0.000 0.895 370 V HN 0.470 nan 8.190 nan 0.000 0.438 371 W N 4.234 125.541 121.300 0.012 0.000 2.409 371 W HA 0.306 4.966 4.660 0.000 0.000 0.338 371 W C 0.356 176.885 176.519 0.015 0.000 1.273 371 W CA 1.421 58.776 57.345 0.017 0.000 1.299 371 W CB 0.229 29.694 29.460 0.007 0.000 1.192 371 W HN 0.735 nan 8.180 nan 0.000 0.565 372 N N 3.523 121.810 118.700 -0.688 0.000 2.331 372 N HA 0.239 4.979 4.740 0.000 0.000 0.280 372 N C -0.220 174.680 175.510 -1.016 0.000 1.155 372 N CA -0.890 51.841 53.050 -0.531 0.000 0.822 372 N CB 1.138 39.504 38.487 -0.203 0.000 1.619 372 N HN 0.321 nan 8.380 nan 0.000 0.476 373 L N 0.629 121.497 121.223 -0.593 0.000 2.034 373 L HA -0.116 4.224 4.340 0.000 0.000 0.217 373 L C 1.895 178.584 176.870 -0.302 0.000 1.077 373 L CA 1.849 56.390 54.840 -0.500 0.000 0.769 373 L CB -0.528 41.135 42.059 -0.659 0.000 0.890 373 L HN 0.682 nan 8.230 nan 0.000 0.435 374 R N -0.240 120.162 120.500 -0.162 0.000 2.299 374 R HA 0.204 4.544 4.340 0.000 0.000 0.197 374 R C 1.153 177.444 176.300 -0.015 0.000 0.971 374 R CA 0.631 56.744 56.100 0.022 0.000 1.030 374 R CB -0.988 29.388 30.300 0.127 0.000 0.932 374 R HN 0.501 nan 8.270 nan 0.000 0.477 375 G N 1.562 110.245 108.800 -0.196 0.000 2.323 375 G HA2 -0.261 3.699 3.960 0.000 0.000 0.292 375 G HA3 -0.261 3.699 3.960 0.000 0.000 0.292 375 G C 0.241 175.114 174.900 -0.045 0.000 1.040 375 G CA 0.630 45.622 45.100 -0.180 0.000 0.942 375 G HN 0.289 nan 8.290 nan 0.000 0.506 376 V N -2.599 117.290 119.914 -0.042 0.000 2.732 376 V HA 0.812 4.932 4.120 0.000 0.000 0.310 376 V C 1.431 177.524 176.094 -0.001 0.000 1.053 376 V CA -0.610 61.704 62.300 0.023 0.000 0.957 376 V CB 1.673 33.553 31.823 0.097 0.000 1.018 376 V HN 1.106 nan 8.190 nan 0.000 0.452 377 L N -0.171 121.060 121.223 0.013 0.000 3.717 377 L HA -0.152 4.188 4.340 0.000 0.000 0.414 377 L C 0.534 177.424 176.870 0.034 0.000 1.228 377 L CA 0.671 55.531 54.840 0.032 0.000 0.918 377 L CB -1.682 40.415 42.059 0.064 0.000 1.865 377 L HN 1.069 nan 8.230 nan 0.000 0.922 378 N N 1.577 120.289 118.700 0.020 0.000 2.412 378 N HA 0.052 4.792 4.740 0.000 0.000 0.279 378 N C 1.089 176.638 175.510 0.066 0.000 1.287 378 N CA 1.060 54.131 53.050 0.036 0.000 0.948 378 N CB 0.503 39.011 38.487 0.035 0.000 1.255 378 N HN 0.367 nan 8.380 nan 0.000 0.485 379 T N -0.788 113.817 114.554 0.086 0.000 3.182 379 T HA 0.216 4.566 4.350 0.000 0.000 0.277 379 T C 0.511 175.304 174.700 0.155 0.000 1.013 379 T CA -0.585 61.589 62.100 0.123 0.000 0.900 379 T CB -0.294 68.657 68.868 0.138 0.000 1.098 379 T HN 0.235 nan 8.240 nan 0.000 0.543 380 S N 2.167 117.938 115.700 0.118 0.000 2.691 380 S HA -0.048 4.422 4.470 0.000 0.000 0.320 380 S C 0.106 174.863 174.600 0.262 0.000 1.241 380 S CA -0.111 58.157 58.200 0.112 0.000 1.028 380 S CB -0.140 63.122 63.200 0.103 0.000 0.726 380 S HN 0.492 nan 8.310 nan 0.000 0.488 381 W N 3.973 125.332 121.300 0.098 0.000 2.417 381 W HA 0.075 4.735 4.660 0.000 0.000 0.332 381 W C 1.095 177.724 176.519 0.184 0.000 1.413 381 W CA -0.529 56.894 57.345 0.128 0.000 1.299 381 W CB -1.138 28.413 29.460 0.152 0.000 1.304 381 W HN 0.646 nan 8.180 nan 0.000 0.565 382 H N 4.548 123.787 119.070 0.281 0.000 2.955 382 H HA 0.231 4.787 4.556 0.000 0.000 0.290 382 H C -0.088 175.349 175.328 0.183 0.000 1.047 382 H CA -0.238 55.919 56.048 0.183 0.000 1.484 382 H CB 0.399 30.232 29.762 0.119 0.000 1.501 382 H HN 0.281 nan 8.280 nan 0.000 0.521 383 R N 4.367 124.978 120.500 0.184 0.000 2.387 383 R HA 0.343 4.683 4.340 0.000 0.000 0.314 383 R C -0.795 175.443 176.300 -0.104 0.000 0.958 383 R CA -0.871 55.253 56.100 0.040 0.000 0.846 383 R CB 1.991 32.356 30.300 0.109 0.000 1.147 383 R HN 0.370 nan 8.270 nan 0.000 0.447 384 V N 0.509 120.332 119.914 -0.153 0.000 2.960 384 V HA 0.693 4.813 4.120 0.000 0.000 0.315 384 V C -1.066 174.997 176.094 -0.051 0.000 1.087 384 V CA -1.170 61.054 62.300 -0.127 0.000 0.982 384 V CB 1.949 33.659 31.823 -0.188 0.000 1.039 384 V HN 0.576 nan 8.190 nan 0.000 0.437 385 L N 3.321 124.527 121.223 -0.028 0.000 2.343 385 L HA 0.662 5.002 4.340 0.000 0.000 0.278 385 L C -0.916 175.946 176.870 -0.013 0.000 0.996 385 L CA -0.243 54.589 54.840 -0.014 0.000 0.831 385 L CB 1.198 43.257 42.059 -0.000 0.000 1.232 385 L HN 0.758 nan 8.230 nan 0.000 0.413 386 L N 5.506 126.720 121.223 -0.016 0.000 2.295 386 L HA 0.624 4.964 4.340 0.000 0.000 0.285 386 L C 0.115 176.979 176.870 -0.009 0.000 1.035 386 L CA -0.584 54.248 54.840 -0.013 0.000 0.806 386 L CB 1.325 43.374 42.059 -0.017 0.000 1.214 386 L HN 0.583 nan 8.230 nan 0.000 0.426 387 R N 2.871 123.368 120.500 -0.006 0.000 2.740 387 R HA 0.543 4.883 4.340 0.000 0.000 0.282 387 R C -0.919 175.378 176.300 -0.004 0.000 0.969 387 R CA -0.956 55.142 56.100 -0.004 0.000 0.918 387 R CB 2.262 32.562 30.300 0.000 0.000 1.175 387 R HN 0.540 nan 8.270 nan 0.000 0.464 388 L N 2.838 124.059 121.223 -0.004 0.000 2.375 388 L HA 0.276 4.616 4.340 0.000 0.000 0.276 388 L C 0.708 177.577 176.870 -0.002 0.000 1.162 388 L CA -0.261 54.577 54.840 -0.004 0.000 0.991 388 L CB 0.619 42.675 42.059 -0.005 0.000 1.315 388 L HN 0.718 nan 8.230 nan 0.000 0.431 389 G N 0.000 108.800 108.800 -0.001 0.000 5.446 389 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 389 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 389 G CA 0.000 45.100 45.100 0.001 0.000 0.502 389 G HN 0.000 nan 8.290 nan 0.000 0.925