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 1nc3_1_A DATA FIRST_RESID -2 DATA SEQUENCE EFSMKIGIIG AMEEEVTLLR DKIENRQTIS LGGCEIYTGQ LNGTEVALLK DATA SEQUENCE SGIGKVAAAL GATLLLEHCK PDVIINTGSA GGLAPTLKVG DIVVSDEARY DATA SEQUENCE HDADVTAFGY EYGQLPGCPA GFKADDKLIA AAEACIAELN LNAVRGLIVS DATA SEQUENCE GDAFINGSVG LAKIRHNFPQ AIAVEMEATA IAHVCHNFNV PFVVVRAISD DATA SEQUENCE VADQQSHLSF DEFLAVAAKQ SSLMVESLVQ KLAHG 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 E HA 0.000 nan 4.350 nan 0.000 0.291 -2 E C 0.000 176.713 176.600 0.189 0.000 1.382 -2 E CA 0.000 56.428 56.400 0.047 0.000 0.976 -2 E CB 0.000 29.744 29.700 0.073 0.000 0.812 -1 F N 0.288 120.258 119.950 0.034 0.000 2.732 -1 F HA -0.314 4.214 4.527 0.001 0.000 0.443 -1 F C 1.086 176.900 175.800 0.023 0.000 0.572 -1 F CA 1.607 59.633 58.000 0.043 0.000 1.050 -1 F CB -1.453 37.578 39.000 0.051 0.000 1.665 -1 F HN 0.402 nan 8.300 nan 0.000 0.278 0 S N -0.962 114.818 115.700 0.133 0.000 2.711 0 S HA 0.476 4.946 4.470 0.001 0.000 0.247 0 S C -0.046 174.573 174.600 0.032 0.000 1.079 0 S CA -0.521 57.730 58.200 0.084 0.000 1.050 0 S CB 0.366 63.615 63.200 0.082 0.000 0.885 0 S HN 0.344 nan 8.310 nan 0.000 0.498 1 M N 2.405 122.003 119.600 -0.002 0.000 2.264 1 M HA 0.467 4.947 4.480 0.001 0.000 0.352 1 M C -0.795 175.491 176.300 -0.023 0.000 1.173 1 M CA -0.293 54.991 55.300 -0.027 0.000 1.075 1 M CB 1.342 33.901 32.600 -0.070 0.000 1.621 1 M HN 0.197 nan 8.290 nan 0.000 0.457 2 K N 6.039 126.430 120.400 -0.015 0.000 2.394 2 K HA 0.496 4.816 4.320 0.001 0.000 0.260 2 K C -1.735 174.857 176.600 -0.013 0.000 0.967 2 K CA -0.472 55.809 56.287 -0.009 0.000 0.855 2 K CB 0.986 33.486 32.500 -0.000 0.000 1.101 2 K HN 0.771 nan 8.250 nan 0.000 0.433 3 I N 3.420 123.981 120.570 -0.016 0.000 2.315 3 I HA 0.251 4.421 4.170 0.001 0.000 0.291 3 I C 0.687 176.806 176.117 0.002 0.000 1.006 3 I CA -0.602 60.691 61.300 -0.012 0.000 1.265 3 I CB 1.719 39.705 38.000 -0.024 0.000 1.387 3 I HN 0.688 nan 8.210 nan 0.000 0.475 4 G N 7.334 116.138 108.800 0.007 0.000 2.395 4 G HA2 0.708 4.668 3.960 0.001 0.000 0.283 4 G HA3 0.708 4.668 3.960 0.001 0.000 0.283 4 G C -0.619 174.295 174.900 0.023 0.000 1.178 4 G CA -0.362 44.745 45.100 0.012 0.000 0.837 4 G HN 0.529 nan 8.290 nan 0.000 0.518 5 I N 1.637 122.225 120.570 0.030 0.000 2.534 5 I HA 0.386 4.556 4.170 0.001 0.000 0.288 5 I C -0.714 175.429 176.117 0.043 0.000 1.077 5 I CA -0.599 60.725 61.300 0.040 0.000 1.051 5 I CB 2.358 40.384 38.000 0.044 0.000 1.234 5 I HN 0.212 nan 8.210 nan 0.000 0.425 6 I N 4.642 125.237 120.570 0.042 0.000 2.466 6 I HA 0.659 4.829 4.170 0.001 0.000 0.289 6 I C 0.135 176.281 176.117 0.049 0.000 1.026 6 I CA -0.421 60.902 61.300 0.038 0.000 1.078 6 I CB 2.116 40.127 38.000 0.018 0.000 1.249 6 I HN 0.675 nan 8.210 nan 0.000 0.429 7 G N 2.892 111.728 108.800 0.059 0.000 2.571 7 G HA2 0.606 4.567 3.960 0.001 0.000 0.304 7 G HA3 0.606 4.567 3.960 0.001 0.000 0.304 7 G C 0.176 175.118 174.900 0.069 0.000 1.314 7 G CA -0.246 44.894 45.100 0.066 0.000 0.975 7 G HN 0.705 nan 8.290 nan 0.000 0.485 8 A N 1.665 124.531 122.820 0.076 0.000 1.943 8 A HA 0.425 4.745 4.320 0.001 0.000 0.213 8 A C 1.176 178.812 177.584 0.086 0.000 1.181 8 A CA 0.694 52.777 52.037 0.077 0.000 0.653 8 A CB -0.108 18.943 19.000 0.085 0.000 0.833 8 A HN 0.573 nan 8.150 nan 0.000 0.451 9 M N -0.986 118.672 119.600 0.098 0.000 2.508 9 M HA 0.257 4.738 4.480 0.001 0.000 0.327 9 M C 0.814 177.158 176.300 0.074 0.000 1.160 9 M CA -0.359 54.998 55.300 0.095 0.000 0.980 9 M CB 1.884 34.559 32.600 0.126 0.000 1.693 9 M HN 0.459 nan 8.290 nan 0.000 0.452 10 E N 1.563 121.803 120.200 0.066 0.000 2.095 10 E HA -0.304 4.046 4.350 0.001 0.000 0.212 10 E C 0.984 177.599 176.600 0.024 0.000 1.044 10 E CA 2.567 58.996 56.400 0.049 0.000 0.857 10 E CB 0.272 29.997 29.700 0.041 0.000 0.764 10 E HN 0.727 nan 8.360 nan 0.000 0.462 11 E N 0.591 120.799 120.200 0.014 0.000 2.072 11 E HA -0.276 4.075 4.350 0.001 0.000 0.218 11 E C 1.966 178.561 176.600 -0.009 0.000 1.051 11 E CA 1.994 58.389 56.400 -0.008 0.000 0.880 11 E CB -0.389 29.294 29.700 -0.028 0.000 0.783 11 E HN 0.427 nan 8.360 nan 0.000 0.473 12 E N 0.236 120.437 120.200 0.002 0.000 2.106 12 E HA -0.140 4.211 4.350 0.001 0.000 0.192 12 E C 2.035 178.637 176.600 0.004 0.000 0.984 12 E CA 1.041 57.443 56.400 0.003 0.000 0.806 12 E CB 0.121 29.830 29.700 0.016 0.000 0.750 12 E HN 0.104 nan 8.360 nan 0.000 0.458 13 V N 1.204 121.129 119.914 0.018 0.000 2.392 13 V HA -0.266 3.854 4.120 0.001 0.000 0.249 13 V C 2.348 178.415 176.094 -0.045 0.000 1.059 13 V CA 2.166 64.478 62.300 0.020 0.000 1.051 13 V CB -0.835 31.033 31.823 0.076 0.000 0.658 13 V HN 0.388 nan 8.190 nan 0.000 0.455 14 T N 0.527 115.050 114.554 -0.051 0.000 2.684 14 T HA -0.174 4.176 4.350 0.001 0.000 0.267 14 T C 1.895 176.542 174.700 -0.087 0.000 1.036 14 T CA 1.618 63.663 62.100 -0.092 0.000 1.148 14 T CB -0.338 68.494 68.868 -0.059 0.000 0.863 14 T HN 0.319 nan 8.240 nan 0.000 0.436 15 L N 0.261 121.452 121.223 -0.053 0.000 2.042 15 L HA -0.074 4.266 4.340 0.001 0.000 0.210 15 L C 2.560 179.402 176.870 -0.047 0.000 1.076 15 L CA 1.257 56.071 54.840 -0.043 0.000 0.749 15 L CB -0.625 41.419 42.059 -0.026 0.000 0.893 15 L HN 0.261 nan 8.230 nan 0.000 0.432 16 L N -0.895 120.302 121.223 -0.043 0.000 2.056 16 L HA -0.177 4.163 4.340 0.001 0.000 0.207 16 L C 2.852 179.683 176.870 -0.066 0.000 1.078 16 L CA 0.971 55.790 54.840 -0.035 0.000 0.749 16 L CB -0.530 41.523 42.059 -0.009 0.000 0.901 16 L HN 0.249 nan 8.230 nan 0.000 0.433 17 R N 0.441 120.861 120.500 -0.133 0.000 2.083 17 R HA -0.195 4.146 4.340 0.001 0.000 0.237 17 R C 1.737 177.929 176.300 -0.180 0.000 1.137 17 R CA 2.007 57.955 56.100 -0.253 0.000 0.951 17 R CB -0.210 29.772 30.300 -0.531 0.000 0.851 17 R HN 0.313 nan 8.270 nan 0.000 0.434 18 D N 0.295 120.611 120.400 -0.139 0.000 2.263 18 D HA -0.115 4.525 4.640 0.001 0.000 0.208 18 D C 1.270 177.536 176.300 -0.058 0.000 0.971 18 D CA 1.186 55.131 54.000 -0.092 0.000 0.867 18 D CB 0.053 40.810 40.800 -0.071 0.000 0.929 18 D HN 0.271 nan 8.370 nan 0.000 0.492 19 K N -0.188 120.182 120.400 -0.049 0.000 2.426 19 K HA 0.169 4.489 4.320 0.001 0.000 0.193 19 K C 0.564 177.154 176.600 -0.017 0.000 1.028 19 K CA -0.091 56.180 56.287 -0.026 0.000 1.047 19 K CB 0.712 33.201 32.500 -0.019 0.000 0.821 19 K HN 0.121 nan 8.250 nan 0.000 0.513 20 I N 2.673 123.228 120.570 -0.024 0.000 2.556 20 I HA -0.031 4.140 4.170 0.001 0.000 0.284 20 I C 0.096 176.216 176.117 0.004 0.000 1.114 20 I CA 0.101 61.399 61.300 -0.003 0.000 1.418 20 I CB 0.707 38.711 38.000 0.006 0.000 1.394 20 I HN 0.098 nan 8.210 nan 0.000 0.552 21 E N 6.011 126.221 120.200 0.016 0.000 2.277 21 E HA 0.235 4.586 4.350 0.001 0.000 0.274 21 E C -0.232 176.383 176.600 0.025 0.000 1.022 21 E CA -0.658 55.753 56.400 0.018 0.000 0.853 21 E CB 0.480 30.194 29.700 0.022 0.000 1.086 21 E HN 0.467 nan 8.360 nan 0.000 0.397 22 N N 1.786 120.499 118.700 0.023 0.000 2.727 22 N HA -0.231 4.509 4.740 0.001 0.000 0.249 22 N C -0.552 174.978 175.510 0.034 0.000 1.048 22 N CA 0.778 53.844 53.050 0.026 0.000 0.714 22 N CB -1.075 37.428 38.487 0.027 0.000 0.959 22 N HN 0.539 nan 8.380 nan 0.000 0.544 23 R N 0.911 121.432 120.500 0.036 0.000 2.491 23 R HA 0.160 4.500 4.340 0.001 0.000 0.283 23 R C -0.068 176.273 176.300 0.068 0.000 1.072 23 R CA 0.407 56.541 56.100 0.057 0.000 1.048 23 R CB 0.643 30.968 30.300 0.043 0.000 0.983 23 R HN 0.208 nan 8.270 nan 0.000 0.450 24 Q N 1.463 121.319 119.800 0.093 0.000 2.456 24 Q HA 0.340 4.680 4.340 0.001 0.000 0.283 24 Q C -1.300 174.768 176.000 0.114 0.000 1.084 24 Q CA -0.983 54.867 55.803 0.079 0.000 0.801 24 Q CB 2.970 31.732 28.738 0.041 0.000 1.434 24 Q HN 0.571 nan 8.270 nan 0.000 0.419 25 T N 1.643 116.246 114.554 0.081 0.000 2.812 25 T HA 0.578 4.928 4.350 0.001 0.000 0.282 25 T C -0.580 174.087 174.700 -0.055 0.000 0.990 25 T CA -0.412 61.703 62.100 0.025 0.000 0.960 25 T CB 0.512 69.448 68.868 0.113 0.000 0.948 25 T HN 0.319 nan 8.240 nan 0.000 0.438 26 I N 2.427 122.919 120.570 -0.131 0.000 2.382 26 I HA 0.399 4.569 4.170 0.001 0.000 0.286 26 I C 0.213 176.242 176.117 -0.146 0.000 1.002 26 I CA -0.624 60.605 61.300 -0.118 0.000 1.135 26 I CB 1.738 39.669 38.000 -0.114 0.000 1.288 26 I HN 0.469 nan 8.210 nan 0.000 0.448 27 S N 7.641 123.277 115.700 -0.106 0.000 2.429 27 S HA 0.751 5.221 4.470 0.001 0.000 0.302 27 S C -0.770 173.785 174.600 -0.075 0.000 1.115 27 S CA -0.380 57.764 58.200 -0.094 0.000 1.095 27 S CB 0.481 63.644 63.200 -0.062 0.000 0.987 27 S HN 0.488 nan 8.310 nan 0.000 0.474 28 L N 3.304 124.489 121.223 -0.064 0.000 2.466 28 L HA 0.511 4.851 4.340 0.001 0.000 0.258 28 L C 0.945 177.803 176.870 -0.019 0.000 0.973 28 L CA -0.564 54.253 54.840 -0.038 0.000 0.826 28 L CB 1.809 43.852 42.059 -0.027 0.000 1.372 28 L HN 0.892 nan 8.230 nan 0.000 0.409 29 G N 1.440 110.235 108.800 -0.008 0.000 2.380 29 G HA2 -0.168 3.792 3.960 0.001 0.000 0.298 29 G HA3 -0.168 3.792 3.960 0.001 0.000 0.298 29 G C 0.934 175.827 174.900 -0.012 0.000 0.989 29 G CA 1.056 46.153 45.100 -0.005 0.000 0.836 29 G HN 1.636 nan 8.290 nan 0.000 0.511 30 G N -3.194 105.596 108.800 -0.016 0.000 2.132 30 G HA2 -0.114 3.846 3.960 0.001 0.000 0.234 30 G HA3 -0.114 3.846 3.960 0.001 0.000 0.234 30 G C 0.342 175.231 174.900 -0.020 0.000 0.989 30 G CA 0.491 45.582 45.100 -0.015 0.000 0.676 30 G HN 1.439 nan 8.290 nan 0.000 0.522 31 C N -0.111 119.170 119.300 -0.033 0.000 2.614 31 C HA 0.772 5.232 4.460 0.001 0.000 0.320 31 C C 0.264 175.196 174.990 -0.097 0.000 1.200 31 C CA -0.865 58.123 59.018 -0.050 0.000 1.700 31 C CB 1.913 29.625 27.740 -0.045 0.000 2.275 31 C HN 0.513 nan 8.230 nan 0.000 0.492 32 E N 1.127 121.237 120.200 -0.150 0.000 2.183 32 E HA 0.636 4.987 4.350 0.001 0.000 0.271 32 E C -1.192 175.117 176.600 -0.484 0.000 0.919 32 E CA -0.240 55.965 56.400 -0.325 0.000 0.781 32 E CB 1.337 30.825 29.700 -0.353 0.000 1.140 32 E HN 0.504 nan 8.360 nan 0.000 0.402 33 I N 3.642 123.897 120.570 -0.525 0.000 2.418 33 I HA 0.271 4.441 4.170 0.001 0.000 0.287 33 I C -1.241 174.574 176.117 -0.502 0.000 1.008 33 I CA -0.863 60.187 61.300 -0.415 0.000 1.104 33 I CB 0.893 38.787 38.000 -0.176 0.000 1.264 33 I HN 0.446 nan 8.210 nan 0.000 0.438 34 Y N 3.792 124.094 120.300 0.003 0.000 2.331 34 Y HA 0.466 5.016 4.550 0.000 0.000 0.338 34 Y C 0.818 176.720 175.900 0.003 0.000 0.976 34 Y CA -0.907 57.194 58.100 0.002 0.000 1.137 34 Y CB 1.653 40.115 38.460 0.003 0.000 1.172 34 Y HN 0.502 nan 8.280 nan 0.000 0.478 35 T N -0.215 114.411 114.554 0.121 0.000 2.940 35 T HA 0.964 5.314 4.350 0.001 0.000 0.288 35 T C 0.269 175.015 174.700 0.077 0.000 1.033 35 T CA -0.162 61.983 62.100 0.074 0.000 1.033 35 T CB 1.989 70.879 68.868 0.037 0.000 1.079 35 T HN 1.129 nan 8.240 nan 0.000 0.496 36 G N 0.810 109.643 108.800 0.056 0.000 2.332 36 G HA2 0.412 4.373 3.960 0.001 0.000 0.265 36 G HA3 0.412 4.373 3.960 0.001 0.000 0.265 36 G C -2.175 172.749 174.900 0.041 0.000 1.329 36 G CA -0.906 44.223 45.100 0.047 0.000 0.949 36 G HN 0.868 nan 8.290 nan 0.000 0.476 37 Q N -1.021 118.801 119.800 0.037 0.000 2.377 37 Q HA 0.767 5.108 4.340 0.001 0.000 0.271 37 Q C -0.988 175.029 176.000 0.028 0.000 1.077 37 Q CA -0.633 55.191 55.803 0.034 0.000 0.820 37 Q CB 2.600 31.363 28.738 0.043 0.000 1.347 37 Q HN 0.582 nan 8.270 nan 0.000 0.444 38 L N 3.230 124.467 121.223 0.023 0.000 2.295 38 L HA 0.457 4.797 4.340 0.001 0.000 0.281 38 L C -0.762 176.123 176.870 0.025 0.000 1.018 38 L CA 0.167 55.018 54.840 0.018 0.000 0.841 38 L CB 0.293 42.359 42.059 0.011 0.000 1.218 38 L HN 0.670 nan 8.230 nan 0.000 0.424 39 N N 4.401 123.118 118.700 0.029 0.000 2.725 39 N HA -0.244 4.497 4.740 0.001 0.000 0.251 39 N C 1.011 176.561 175.510 0.067 0.000 1.031 39 N CA 1.076 54.151 53.050 0.041 0.000 0.720 39 N CB -1.056 37.454 38.487 0.038 0.000 0.930 39 N HN 1.133 nan 8.380 nan 0.000 0.543 40 G N -2.183 106.656 108.800 0.065 0.000 2.299 40 G HA2 -0.317 3.643 3.960 0.001 0.000 0.237 40 G HA3 -0.317 3.643 3.960 0.001 0.000 0.237 40 G C 0.222 175.168 174.900 0.077 0.000 1.027 40 G CA 0.559 45.715 45.100 0.093 0.000 0.619 40 G HN 0.487 nan 8.290 nan 0.000 0.513 41 T N 1.490 116.064 114.554 0.034 0.000 2.817 41 T HA 0.510 4.860 4.350 0.001 0.000 0.293 41 T C 0.081 174.781 174.700 -0.001 0.000 0.964 41 T CA 0.002 62.089 62.100 -0.022 0.000 1.085 41 T CB 1.946 70.763 68.868 -0.085 0.000 0.921 41 T HN 0.423 nan 8.240 nan 0.000 0.502 42 E N 2.874 123.075 120.200 0.003 0.000 2.351 42 E HA 0.301 4.652 4.350 0.001 0.000 0.266 42 E C -0.278 176.326 176.600 0.006 0.000 1.031 42 E CA -0.319 56.090 56.400 0.016 0.000 0.911 42 E CB 0.132 29.845 29.700 0.022 0.000 0.986 42 E HN 0.491 nan 8.360 nan 0.000 0.446 43 V N 1.096 121.021 119.914 0.018 0.000 3.074 43 V HA 0.977 5.098 4.120 0.001 0.000 0.314 43 V C -0.713 175.401 176.094 0.033 0.000 1.117 43 V CA -0.717 61.596 62.300 0.020 0.000 1.014 43 V CB 1.893 33.731 31.823 0.024 0.000 1.057 43 V HN 0.722 nan 8.190 nan 0.000 0.438 44 A N 3.097 125.936 122.820 0.032 0.000 2.411 44 A HA 0.783 5.103 4.320 0.001 0.000 0.285 44 A C -1.262 176.349 177.584 0.046 0.000 1.129 44 A CA -0.395 51.663 52.037 0.035 0.000 0.736 44 A CB 1.184 20.192 19.000 0.012 0.000 1.186 44 A HN 1.557 nan 8.150 nan 0.000 0.445 45 L N 3.449 124.725 121.223 0.087 0.000 2.280 45 L HA 0.759 5.099 4.340 0.001 0.000 0.287 45 L C -1.040 175.893 176.870 0.104 0.000 1.023 45 L CA -0.517 54.398 54.840 0.126 0.000 0.819 45 L CB 1.162 43.348 42.059 0.212 0.000 1.212 45 L HN 0.672 nan 8.230 nan 0.000 0.420 46 L N 5.144 126.399 121.223 0.052 0.000 2.322 46 L HA 0.528 4.868 4.340 0.001 0.000 0.281 46 L C -0.500 176.396 176.870 0.044 0.000 1.014 46 L CA -0.531 54.306 54.840 -0.006 0.000 0.815 46 L CB 1.038 43.081 42.059 -0.027 0.000 1.247 46 L HN 0.709 nan 8.230 nan 0.000 0.421 47 K N 4.173 124.600 120.400 0.044 0.000 2.264 47 K HA 0.357 4.677 4.320 0.001 0.000 0.277 47 K C -0.366 176.255 176.600 0.035 0.000 1.067 47 K CA -0.389 55.950 56.287 0.086 0.000 0.900 47 K CB 0.795 33.385 32.500 0.150 0.000 1.124 47 K HN 0.788 nan 8.250 nan 0.000 0.469 48 S N 2.518 118.238 115.700 0.035 0.000 2.707 48 S HA 0.583 5.053 4.470 0.001 0.000 0.276 48 S C 0.631 175.249 174.600 0.030 0.000 1.179 48 S CA -0.783 57.428 58.200 0.018 0.000 0.992 48 S CB 1.466 64.673 63.200 0.013 0.000 1.030 48 S HN 0.619 nan 8.310 nan 0.000 0.554 49 G N -0.454 108.359 108.800 0.020 0.000 2.535 49 G HA2 0.537 4.497 3.960 0.001 0.000 0.282 49 G HA3 0.537 4.497 3.960 0.001 0.000 0.282 49 G C -0.391 174.530 174.900 0.035 0.000 1.350 49 G CA -1.148 43.969 45.100 0.028 0.000 1.039 49 G HN 0.770 nan 8.290 nan 0.000 0.509 50 I N 0.643 121.236 120.570 0.039 0.000 2.428 50 I HA 0.524 4.695 4.170 0.001 0.000 0.289 50 I C 0.823 176.960 176.117 0.034 0.000 1.019 50 I CA 0.684 62.013 61.300 0.048 0.000 1.351 50 I CB 0.977 39.008 38.000 0.053 0.000 1.412 50 I HN 0.938 nan 8.210 nan 0.000 0.513 51 G N 4.843 113.666 108.800 0.038 0.000 2.570 51 G HA2 -0.146 3.814 3.960 0.001 0.000 0.686 51 G HA3 -0.146 3.814 3.960 0.001 0.000 0.686 51 G C 0.051 174.959 174.900 0.013 0.000 1.257 51 G CA -0.670 44.445 45.100 0.025 0.000 0.846 51 G HN 0.648 nan 8.290 nan 0.000 0.627 52 K N -0.137 120.267 120.400 0.007 0.000 2.026 52 K HA -0.038 4.282 4.320 0.001 0.000 0.208 52 K C 2.588 179.173 176.600 -0.026 0.000 1.048 52 K CA 1.783 58.073 56.287 0.005 0.000 0.929 52 K CB -0.230 32.272 32.500 0.003 0.000 0.713 52 K HN 0.323 nan 8.250 nan 0.000 0.439 53 V N 1.587 121.478 119.914 -0.038 0.000 2.307 53 V HA -0.231 3.889 4.120 0.001 0.000 0.245 53 V C 2.450 178.522 176.094 -0.036 0.000 1.045 53 V CA 1.984 64.255 62.300 -0.048 0.000 1.024 53 V CB -0.704 31.091 31.823 -0.047 0.000 0.651 53 V HN 0.363 nan 8.190 nan 0.000 0.449 54 A N 0.107 122.913 122.820 -0.022 0.000 1.883 54 A HA -0.183 4.137 4.320 0.001 0.000 0.217 54 A C 2.426 179.999 177.584 -0.018 0.000 1.186 54 A CA 2.349 54.377 52.037 -0.015 0.000 0.624 54 A CB -0.874 18.125 19.000 -0.002 0.000 0.822 54 A HN 0.582 nan 8.150 nan 0.000 0.444 55 A N -0.254 122.557 122.820 -0.016 0.000 1.902 55 A HA 0.155 4.475 4.320 0.001 0.000 0.217 55 A C 2.530 180.087 177.584 -0.045 0.000 1.181 55 A CA 2.195 54.219 52.037 -0.023 0.000 0.623 55 A CB -1.073 17.917 19.000 -0.017 0.000 0.818 55 A HN 1.096 nan 8.150 nan 0.000 0.443 56 A N -0.179 122.607 122.820 -0.057 0.000 1.877 56 A HA -0.104 4.217 4.320 0.001 0.000 0.216 56 A C 2.246 179.794 177.584 -0.059 0.000 1.186 56 A CA 1.578 53.567 52.037 -0.079 0.000 0.620 56 A CB -0.724 18.211 19.000 -0.108 0.000 0.822 56 A HN 0.686 nan 8.150 nan 0.000 0.443 57 L N -0.586 120.608 121.223 -0.049 0.000 2.012 57 L HA -0.122 4.219 4.340 0.001 0.000 0.210 57 L C 2.466 179.310 176.870 -0.042 0.000 1.073 57 L CA 1.941 56.758 54.840 -0.039 0.000 0.748 57 L CB -0.770 41.270 42.059 -0.031 0.000 0.891 57 L HN 0.406 nan 8.230 nan 0.000 0.431 58 G N -0.849 107.928 108.800 -0.038 0.000 2.433 58 G HA2 -0.302 3.659 3.960 0.001 0.000 0.216 58 G HA3 -0.302 3.659 3.960 0.001 0.000 0.216 58 G C 1.646 176.513 174.900 -0.056 0.000 1.186 58 G CA 0.817 45.894 45.100 -0.039 0.000 0.779 58 G HN 0.601 nan 8.290 nan 0.000 0.543 59 A N 0.195 122.980 122.820 -0.058 0.000 1.908 59 A HA -0.062 4.258 4.320 0.001 0.000 0.218 59 A C 2.532 180.049 177.584 -0.112 0.000 1.181 59 A CA 2.600 54.593 52.037 -0.073 0.000 0.627 59 A CB -0.999 17.960 19.000 -0.067 0.000 0.818 59 A HN 0.326 nan 8.150 nan 0.000 0.445 60 T N 0.311 114.809 114.554 -0.094 0.000 2.777 60 T HA -0.054 4.296 4.350 0.001 0.000 0.266 60 T C 1.824 176.388 174.700 -0.227 0.000 1.040 60 T CA 1.375 63.395 62.100 -0.134 0.000 1.141 60 T CB -0.345 68.508 68.868 -0.024 0.000 0.868 60 T HN 0.366 nan 8.240 nan 0.000 0.444 61 L N 0.279 121.409 121.223 -0.156 0.000 2.017 61 L HA -0.057 4.283 4.340 0.001 0.000 0.208 61 L C 2.466 179.228 176.870 -0.180 0.000 1.073 61 L CA 0.826 55.565 54.840 -0.168 0.000 0.745 61 L CB -0.535 41.508 42.059 -0.027 0.000 0.894 61 L HN 0.219 nan 8.230 nan 0.000 0.432 62 L N -0.137 121.012 121.223 -0.123 0.000 2.012 62 L HA -0.225 4.116 4.340 0.001 0.000 0.210 62 L C 2.349 179.119 176.870 -0.165 0.000 1.073 62 L CA 1.749 56.529 54.840 -0.099 0.000 0.748 62 L CB -0.443 41.571 42.059 -0.075 0.000 0.891 62 L HN 0.096 nan 8.230 nan 0.000 0.431 63 L N -0.843 120.224 121.223 -0.261 0.000 2.012 63 L HA -0.204 4.136 4.340 0.001 0.000 0.210 63 L C 2.674 179.312 176.870 -0.387 0.000 1.073 63 L CA 1.462 56.085 54.840 -0.362 0.000 0.748 63 L CB -0.815 40.866 42.059 -0.631 0.000 0.891 63 L HN 0.338 nan 8.230 nan 0.000 0.431 64 E N -0.490 119.424 120.200 -0.476 0.000 2.058 64 E HA -0.215 4.135 4.350 0.001 0.000 0.194 64 E C 2.110 178.492 176.600 -0.363 0.000 0.997 64 E CA 1.339 57.460 56.400 -0.464 0.000 0.801 64 E CB -0.161 29.187 29.700 -0.586 0.000 0.746 64 E HN 0.614 nan 8.360 nan 0.000 0.450 65 H N -1.461 117.543 119.070 -0.110 0.000 2.520 65 H HA 0.123 4.680 4.556 0.001 0.000 0.279 65 H C 1.852 177.139 175.328 -0.067 0.000 0.990 65 H CA 0.464 56.466 56.048 -0.077 0.000 1.288 65 H CB 0.101 29.822 29.762 -0.069 0.000 1.446 65 H HN 0.171 nan 8.280 nan 0.000 0.538 66 C N 0.649 119.960 119.300 0.019 0.000 3.228 66 C HA 0.145 4.605 4.460 0.001 0.000 0.290 66 C C 0.823 175.797 174.990 -0.027 0.000 1.301 66 C CA -0.614 58.405 59.018 0.002 0.000 1.703 66 C CB 0.349 28.088 27.740 -0.000 0.000 2.141 66 C HN 0.368 nan 8.230 nan 0.000 0.656 67 K N 0.677 121.038 120.400 -0.066 0.000 3.356 67 K HA -0.174 4.146 4.320 0.001 0.000 0.270 67 K C -2.311 174.264 176.600 -0.042 0.000 0.901 67 K CA 0.610 56.855 56.287 -0.070 0.000 0.688 67 K CB -1.666 30.806 32.500 -0.046 0.000 1.460 67 K HN 0.479 nan 8.250 nan 0.000 0.458 68 P HA 0.004 nan 4.420 nan 0.000 0.269 68 P C 0.484 177.777 177.300 -0.011 0.000 1.215 68 P CA 0.008 63.096 63.100 -0.020 0.000 0.780 68 P CB 0.640 32.330 31.700 -0.017 0.000 0.898 69 D N -0.220 120.177 120.400 -0.004 0.000 2.183 69 D HA -0.010 4.630 4.640 0.001 0.000 0.203 69 D C 0.908 177.216 176.300 0.013 0.000 0.969 69 D CA 1.391 55.393 54.000 0.003 0.000 0.842 69 D CB 0.327 41.125 40.800 -0.004 0.000 0.957 69 D HN 0.317 nan 8.370 nan 0.000 0.484 70 V N -2.263 117.659 119.914 0.014 0.000 3.188 70 V HA 0.518 4.639 4.120 0.001 0.000 0.305 70 V C -1.181 174.939 176.094 0.043 0.000 1.232 70 V CA -1.106 61.214 62.300 0.032 0.000 1.043 70 V CB 2.996 34.827 31.823 0.013 0.000 1.068 70 V HN -0.231 nan 8.190 nan 0.000 0.439 71 I N 2.289 122.908 120.570 0.082 0.000 2.509 71 I HA 0.573 4.743 4.170 0.001 0.000 0.293 71 I C -0.669 175.513 176.117 0.108 0.000 1.020 71 I CA -0.720 60.633 61.300 0.087 0.000 1.088 71 I CB 1.802 39.863 38.000 0.102 0.000 1.267 71 I HN 0.643 nan 8.210 nan 0.000 0.430 72 I N 5.168 125.783 120.570 0.075 0.000 2.382 72 I HA 0.254 4.424 4.170 0.001 0.000 0.286 72 I C -0.142 176.020 176.117 0.076 0.000 1.002 72 I CA -0.556 60.789 61.300 0.074 0.000 1.135 72 I CB 1.610 39.636 38.000 0.042 0.000 1.288 72 I HN 0.475 nan 8.210 nan 0.000 0.448 73 N N 4.409 123.168 118.700 0.099 0.000 2.426 73 N HA 0.398 5.138 4.740 0.001 0.000 0.275 73 N C -0.695 174.857 175.510 0.070 0.000 1.019 73 N CA 0.070 53.166 53.050 0.076 0.000 0.941 73 N CB 1.374 39.905 38.487 0.073 0.000 1.123 73 N HN 0.599 nan 8.380 nan 0.000 0.486 74 T N 1.400 115.990 114.554 0.060 0.000 2.888 74 T HA 0.889 5.239 4.350 0.001 0.000 0.288 74 T C -0.176 174.562 174.700 0.064 0.000 1.063 74 T CA 0.282 62.416 62.100 0.057 0.000 1.010 74 T CB 0.749 69.645 68.868 0.046 0.000 1.214 74 T HN 0.825 nan 8.240 nan 0.000 0.533 75 G N 1.196 110.034 108.800 0.063 0.000 2.278 75 G HA2 0.300 4.260 3.960 0.001 0.000 0.265 75 G HA3 0.300 4.260 3.960 0.001 0.000 0.265 75 G C -0.301 174.651 174.900 0.087 0.000 1.329 75 G CA 0.164 45.311 45.100 0.078 0.000 1.017 75 G HN 1.462 nan 8.290 nan 0.000 0.472 76 S N -0.580 115.199 115.700 0.131 0.000 2.719 76 S HA 1.020 5.491 4.470 0.001 0.000 0.285 76 S C 0.229 174.933 174.600 0.173 0.000 1.137 76 S CA 0.847 59.140 58.200 0.154 0.000 1.012 76 S CB 1.687 65.016 63.200 0.215 0.000 1.134 76 S HN 2.665 nan 8.310 nan 0.000 0.544 77 A N -0.699 122.226 122.820 0.174 0.000 2.567 77 A HA 0.677 4.998 4.320 0.001 0.000 0.291 77 A C -0.311 177.337 177.584 0.108 0.000 1.048 77 A CA -0.504 51.609 52.037 0.128 0.000 0.661 77 A CB 0.299 19.346 19.000 0.079 0.000 1.288 77 A HN 1.575 nan 8.150 nan 0.000 0.424 78 G N 0.198 109.023 108.800 0.042 0.000 2.320 78 G HA2 0.583 4.543 3.960 0.001 0.000 0.300 78 G HA3 0.583 4.543 3.960 0.001 0.000 0.300 78 G C 0.365 175.264 174.900 -0.003 0.000 1.126 78 G CA 0.297 45.399 45.100 0.004 0.000 0.896 78 G HN 1.426 nan 8.290 nan 0.000 0.436 79 G N 0.797 109.601 108.800 0.006 0.000 2.403 79 G HA2 0.419 4.379 3.960 0.001 0.000 0.259 79 G HA3 0.419 4.379 3.960 0.001 0.000 0.259 79 G C 0.636 175.530 174.900 -0.010 0.000 1.244 79 G CA -0.475 44.625 45.100 -0.001 0.000 0.849 79 G HN 0.560 nan 8.290 nan 0.000 0.532 80 L N 1.586 122.805 121.223 -0.008 0.000 2.653 80 L HA 0.297 4.637 4.340 0.001 0.000 0.230 80 L C 1.830 178.700 176.870 0.000 0.000 1.055 80 L CA 0.010 54.845 54.840 -0.007 0.000 0.880 80 L CB 0.030 42.084 42.059 -0.008 0.000 1.195 80 L HN 0.566 nan 8.230 nan 0.000 0.492 81 A N 1.801 124.622 122.820 0.002 0.000 2.488 81 A HA 0.234 4.554 4.320 0.001 0.000 0.249 81 A C -1.251 176.332 177.584 -0.001 0.000 1.083 81 A CA -0.960 51.079 52.037 0.004 0.000 0.768 81 A CB -0.221 18.781 19.000 0.005 0.000 1.017 81 A HN 0.049 nan 8.150 nan 0.000 0.496 82 P HA -0.215 nan 4.420 nan 0.000 0.217 82 P C 1.172 178.467 177.300 -0.007 0.000 1.148 82 P CA 2.182 65.280 63.100 -0.003 0.000 0.828 82 P CB -0.264 31.435 31.700 -0.001 0.000 0.783 83 T N -3.611 110.939 114.554 -0.007 0.000 3.148 83 T HA 0.144 4.494 4.350 0.001 0.000 0.253 83 T C 0.918 175.609 174.700 -0.015 0.000 1.134 83 T CA -0.152 61.942 62.100 -0.010 0.000 1.051 83 T CB -0.727 68.136 68.868 -0.008 0.000 0.959 83 T HN -0.019 nan 8.240 nan 0.000 0.525 84 L N 1.679 122.893 121.223 -0.015 0.000 2.331 84 L HA 0.430 4.770 4.340 0.001 0.000 0.278 84 L C 0.317 177.167 176.870 -0.034 0.000 1.106 84 L CA -0.353 54.475 54.840 -0.020 0.000 0.824 84 L CB 0.825 42.876 42.059 -0.014 0.000 1.142 84 L HN 0.108 nan 8.230 nan 0.000 0.443 85 K N 1.935 122.306 120.400 -0.048 0.000 2.295 85 K HA 0.485 4.805 4.320 0.001 0.000 0.239 85 K C -0.921 175.617 176.600 -0.104 0.000 0.991 85 K CA -1.051 55.190 56.287 -0.078 0.000 0.845 85 K CB 2.386 34.839 32.500 -0.079 0.000 1.197 85 K HN 0.144 nan 8.250 nan 0.000 0.441 86 V N 1.751 121.558 119.914 -0.178 0.000 2.720 86 V HA 0.003 4.123 4.120 0.001 0.000 0.307 86 V C 1.370 177.364 176.094 -0.166 0.000 1.071 86 V CA 2.279 64.443 62.300 -0.227 0.000 1.199 86 V CB 0.316 31.813 31.823 -0.543 0.000 0.900 86 V HN 1.149 nan 8.190 nan 0.000 0.494 87 G N 3.865 112.609 108.800 -0.094 0.000 2.284 87 G HA2 -0.195 3.765 3.960 0.001 0.000 0.230 87 G HA3 -0.195 3.765 3.960 0.001 0.000 0.230 87 G C 0.035 174.915 174.900 -0.033 0.000 1.021 87 G CA 0.076 45.144 45.100 -0.054 0.000 0.619 87 G HN 0.677 nan 8.290 nan 0.000 0.510 88 D N 1.315 121.693 120.400 -0.037 0.000 2.378 88 D HA 0.432 5.072 4.640 0.001 0.000 0.238 88 D C 1.090 177.385 176.300 -0.008 0.000 1.180 88 D CA 0.116 54.103 54.000 -0.022 0.000 0.895 88 D CB 0.575 41.360 40.800 -0.024 0.000 1.192 88 D HN 0.243 nan 8.370 nan 0.000 0.438 89 I N 0.889 121.457 120.570 -0.004 0.000 2.428 89 I HA 0.241 4.411 4.170 0.001 0.000 0.296 89 I C 0.204 176.326 176.117 0.007 0.000 0.985 89 I CA -0.872 60.430 61.300 0.004 0.000 1.260 89 I CB 1.116 39.118 38.000 0.003 0.000 1.389 89 I HN 0.070 nan 8.210 nan 0.000 0.484 90 V N 3.985 123.908 119.914 0.015 0.000 2.540 90 V HA 0.724 4.845 4.120 0.001 0.000 0.302 90 V C -0.468 175.639 176.094 0.021 0.000 1.035 90 V CA -0.693 61.617 62.300 0.017 0.000 0.873 90 V CB 1.752 33.588 31.823 0.022 0.000 0.992 90 V HN 0.388 nan 8.190 nan 0.000 0.428 91 V N 3.927 123.850 119.914 0.016 0.000 2.487 91 V HA 0.591 4.711 4.120 0.001 0.000 0.298 91 V C 0.516 176.620 176.094 0.016 0.000 1.028 91 V CA -0.118 62.190 62.300 0.013 0.000 0.860 91 V CB 1.950 33.773 31.823 -0.000 0.000 0.991 91 V HN 1.189 nan 8.190 nan 0.000 0.427 92 S N 1.718 117.435 115.700 0.028 0.000 2.545 92 S HA 0.289 4.759 4.470 0.001 0.000 0.275 92 S C 0.325 174.923 174.600 -0.003 0.000 1.299 92 S CA -0.261 57.963 58.200 0.040 0.000 1.048 92 S CB 1.159 64.424 63.200 0.109 0.000 0.938 92 S HN 0.874 nan 8.310 nan 0.000 0.496 93 D N 0.327 120.731 120.400 0.006 0.000 2.398 93 D HA 0.245 4.885 4.640 0.001 0.000 0.210 93 D C 0.215 176.522 176.300 0.012 0.000 1.094 93 D CA -0.005 53.983 54.000 -0.021 0.000 0.839 93 D CB 0.122 40.915 40.800 -0.011 0.000 0.963 93 D HN 0.757 nan 8.370 nan 0.000 0.506 94 E N -0.899 119.343 120.200 0.070 0.000 2.389 94 E HA 0.575 4.925 4.350 0.001 0.000 0.281 94 E C -2.034 174.659 176.600 0.155 0.000 1.072 94 E CA -0.859 55.622 56.400 0.135 0.000 0.845 94 E CB 1.780 31.531 29.700 0.086 0.000 1.239 94 E HN 0.053 nan 8.360 nan 0.000 0.434 95 A N 3.119 126.056 122.820 0.195 0.000 2.393 95 A HA 0.847 5.167 4.320 0.001 0.000 0.306 95 A C -1.093 176.509 177.584 0.031 0.000 1.050 95 A CA -0.554 51.535 52.037 0.088 0.000 0.724 95 A CB 1.440 20.478 19.000 0.064 0.000 1.248 95 A HN 0.516 nan 8.150 nan 0.000 0.424 96 R N 0.617 121.059 120.500 -0.096 0.000 2.725 96 R HA 0.412 4.752 4.340 0.001 0.000 0.277 96 R C -1.653 174.514 176.300 -0.223 0.000 0.987 96 R CA -0.616 55.397 56.100 -0.144 0.000 0.901 96 R CB 1.920 32.168 30.300 -0.086 0.000 1.207 96 R HN 0.748 nan 8.270 nan 0.000 0.463 97 Y N 1.758 122.039 120.300 -0.033 0.000 2.402 97 Y HA 0.004 4.554 4.550 0.001 0.000 0.333 97 Y C 1.575 177.401 175.900 -0.124 0.000 1.076 97 Y CA 0.060 58.097 58.100 -0.104 0.000 1.299 97 Y CB 0.626 39.047 38.460 -0.064 0.000 1.197 97 Y HN 0.756 nan 8.280 nan 0.000 0.517 98 H N -1.279 117.824 119.070 0.055 0.000 2.553 98 H HA 0.054 4.611 4.556 0.001 0.000 0.265 98 H C 0.269 175.818 175.328 0.368 0.000 0.964 98 H CA 0.526 56.662 56.048 0.146 0.000 1.156 98 H CB 0.115 29.874 29.762 -0.006 0.000 1.411 98 H HN 0.596 nan 8.280 nan 0.000 0.558 99 D N 0.374 120.712 120.400 -0.103 0.000 2.462 99 D HA 0.276 4.916 4.640 0.001 0.000 0.221 99 D C 0.275 176.533 176.300 -0.069 0.000 1.173 99 D CA -0.271 53.723 54.000 -0.010 0.000 0.831 99 D CB -0.184 40.534 40.800 -0.136 0.000 1.001 99 D HN 0.439 nan 8.370 nan 0.000 0.499 100 A N 0.297 123.043 122.820 -0.124 0.000 2.301 100 A HA 0.551 4.871 4.320 0.001 0.000 0.312 100 A C -0.859 176.526 177.584 -0.331 0.000 1.182 100 A CA -0.585 51.329 52.037 -0.206 0.000 0.826 100 A CB 0.988 19.884 19.000 -0.173 0.000 1.134 100 A HN 0.073 nan 8.150 nan 0.000 0.501 101 D N 2.220 122.493 120.400 -0.212 0.000 2.365 101 D HA 0.335 4.975 4.640 0.001 0.000 0.235 101 D C -0.862 175.430 176.300 -0.013 0.000 1.368 101 D CA -0.188 53.701 54.000 -0.185 0.000 1.001 101 D CB 1.286 42.059 40.800 -0.046 0.000 1.364 101 D HN 0.144 nan 8.370 nan 0.000 0.577 102 V N 3.318 123.255 119.914 0.039 0.000 2.915 102 V HA 0.076 4.196 4.120 0.001 0.000 0.364 102 V C 2.062 178.362 176.094 0.342 0.000 1.354 102 V CA 0.418 62.841 62.300 0.204 0.000 1.213 102 V CB 0.054 31.931 31.823 0.091 0.000 1.268 102 V HN 0.683 nan 8.190 nan 0.000 0.557 103 T N -1.231 113.453 114.554 0.216 0.000 2.881 103 T HA -0.174 4.176 4.350 0.001 0.000 0.270 103 T C 1.989 176.764 174.700 0.125 0.000 1.068 103 T CA 1.558 63.774 62.100 0.193 0.000 1.131 103 T CB -0.160 68.823 68.868 0.190 0.000 0.871 103 T HN 0.533 nan 8.240 nan 0.000 0.479 104 A N 0.693 123.558 122.820 0.074 0.000 2.076 104 A HA 0.132 4.452 4.320 0.001 0.000 0.220 104 A C 1.584 179.017 177.584 -0.251 0.000 1.160 104 A CA 0.858 52.826 52.037 -0.115 0.000 0.653 104 A CB -0.973 17.902 19.000 -0.208 0.000 0.801 104 A HN 0.581 nan 8.150 nan 0.000 0.455 105 F N -0.970 119.056 119.950 0.127 0.000 2.660 105 F HA 0.385 4.912 4.527 0.001 0.000 0.302 105 F C 1.710 177.463 175.800 -0.079 0.000 1.103 105 F CA 0.468 58.531 58.000 0.105 0.000 1.340 105 F CB 0.233 39.412 39.000 0.298 0.000 1.048 105 F HN 0.329 nan 8.300 nan 0.000 0.551 106 G N -0.792 108.034 108.800 0.043 0.000 2.157 106 G HA2 -0.317 3.644 3.960 0.001 0.000 0.248 106 G HA3 -0.317 3.644 3.960 0.001 0.000 0.248 106 G C -0.001 174.780 174.900 -0.199 0.000 0.979 106 G CA -0.441 44.600 45.100 -0.098 0.000 0.650 106 G HN 0.299 nan 8.290 nan 0.000 0.529 107 Y N 0.588 120.943 120.300 0.091 0.000 2.300 107 Y HA 0.517 5.067 4.550 0.000 0.000 0.328 107 Y C 1.034 176.964 175.900 0.051 0.000 1.270 107 Y CA -0.317 57.817 58.100 0.057 0.000 1.352 107 Y CB 0.630 39.119 38.460 0.049 0.000 1.286 107 Y HN 0.266 nan 8.280 nan 0.000 0.536 108 E N 1.198 121.512 120.200 0.191 0.000 2.398 108 E HA -0.043 4.307 4.350 0.001 0.000 0.263 108 E C -1.127 175.572 176.600 0.166 0.000 1.046 108 E CA -0.396 56.090 56.400 0.142 0.000 0.908 108 E CB 0.415 30.178 29.700 0.104 0.000 0.963 108 E HN 0.610 nan 8.360 nan 0.000 0.431 109 Y N 3.003 123.351 120.300 0.080 0.000 2.712 109 Y HA 0.124 4.674 4.550 0.001 0.000 0.333 109 Y C 1.272 177.296 175.900 0.206 0.000 1.225 109 Y CA 1.921 60.082 58.100 0.102 0.000 1.499 109 Y CB 0.587 39.044 38.460 -0.005 0.000 1.288 109 Y HN 0.762 nan 8.280 nan 0.000 0.575 110 G N 3.397 111.917 108.800 -0.468 0.000 2.253 110 G HA2 -0.329 3.631 3.960 0.001 0.000 0.251 110 G HA3 -0.329 3.631 3.960 0.001 0.000 0.251 110 G C 0.229 175.186 174.900 0.094 0.000 0.998 110 G CA 0.293 45.407 45.100 0.023 0.000 0.621 110 G HN 0.802 nan 8.290 nan 0.000 0.524 111 Q N 0.505 120.330 119.800 0.042 0.000 2.261 111 Q HA 0.678 5.018 4.340 0.001 0.000 0.252 111 Q C -0.138 175.828 176.000 -0.057 0.000 0.915 111 Q CA -0.544 55.275 55.803 0.027 0.000 0.915 111 Q CB 0.569 29.344 28.738 0.062 0.000 1.204 111 Q HN 0.442 nan 8.270 nan 0.000 0.421 112 L N 5.605 126.781 121.223 -0.078 0.000 2.331 112 L HA 0.508 4.848 4.340 0.001 0.000 0.275 112 L C -2.150 174.518 176.870 -0.337 0.000 1.022 112 L CA -2.514 52.208 54.840 -0.197 0.000 0.812 112 L CB 1.729 43.747 42.059 -0.069 0.000 1.257 112 L HN 0.623 nan 8.230 nan 0.000 0.435 113 P HA 0.047 nan 4.420 nan 0.000 0.264 113 P C 0.646 177.824 177.300 -0.203 0.000 1.183 113 P CA 0.718 63.457 63.100 -0.602 0.000 0.763 113 P CB 0.633 31.964 31.700 -0.615 0.000 0.807 114 G N 0.991 109.750 108.800 -0.069 0.000 2.179 114 G HA2 -0.237 3.723 3.960 0.001 0.000 0.260 114 G HA3 -0.237 3.723 3.960 0.001 0.000 0.260 114 G C 0.103 174.994 174.900 -0.014 0.000 0.977 114 G CA -0.028 45.065 45.100 -0.011 0.000 0.641 114 G HN 0.672 nan 8.290 nan 0.000 0.533 115 C N 1.930 121.181 119.300 -0.081 0.000 2.614 115 C HA 0.798 5.258 4.460 0.001 0.000 0.320 115 C C -1.686 173.137 174.990 -0.279 0.000 1.200 115 C CA -1.383 57.523 59.018 -0.187 0.000 1.700 115 C CB 2.098 29.702 27.740 -0.226 0.000 2.275 115 C HN 0.379 nan 8.230 nan 0.000 0.492 116 P HA 0.180 nan 4.420 nan 0.000 0.274 116 P C 0.205 177.215 177.300 -0.484 0.000 1.237 116 P CA 0.174 63.021 63.100 -0.423 0.000 0.793 116 P CB 0.683 32.078 31.700 -0.508 0.000 0.977 117 A N 2.014 124.679 122.820 -0.258 0.000 1.978 117 A HA 0.081 4.401 4.320 0.001 0.000 0.220 117 A C 1.232 178.669 177.584 -0.245 0.000 1.170 117 A CA 1.850 53.791 52.037 -0.159 0.000 0.636 117 A CB -1.137 17.842 19.000 -0.036 0.000 0.810 117 A HN 0.733 nan 8.150 nan 0.000 0.448 118 G N -2.726 105.846 108.800 -0.381 0.000 2.660 118 G HA2 0.541 4.502 3.960 0.001 0.000 0.294 118 G HA3 0.541 4.502 3.960 0.001 0.000 0.294 118 G C -1.214 173.352 174.900 -0.558 0.000 1.369 118 G CA -0.757 44.133 45.100 -0.349 0.000 0.912 118 G HN 0.048 nan 8.290 nan 0.000 0.479 119 F N 0.806 120.709 119.950 -0.078 0.000 2.402 119 F HA 0.455 4.982 4.527 0.000 0.000 0.355 119 F C 0.696 176.625 175.800 0.215 0.000 1.123 119 F CA -0.726 57.277 58.000 0.006 0.000 1.021 119 F CB 2.237 41.181 39.000 -0.093 0.000 1.160 119 F HN 0.013 nan 8.300 nan 0.000 0.451 120 K N 2.582 123.177 120.400 0.325 0.000 2.276 120 K HA 0.618 4.938 4.320 0.001 0.000 0.283 120 K C 0.105 176.724 176.600 0.032 0.000 1.044 120 K CA -0.518 55.881 56.287 0.186 0.000 0.944 120 K CB 1.142 33.693 32.500 0.085 0.000 1.012 120 K HN 0.717 nan 8.250 nan 0.000 0.472 121 A N 2.602 125.268 122.820 -0.257 0.000 2.366 121 A HA 0.034 4.354 4.320 0.001 0.000 0.249 121 A C -0.307 177.021 177.584 -0.426 0.000 1.084 121 A CA -0.374 51.151 52.037 -0.853 0.000 0.794 121 A CB 0.276 18.912 19.000 -0.607 0.000 1.034 121 A HN 0.822 nan 8.150 nan 0.000 0.491 122 D N 0.076 120.217 120.400 -0.433 0.000 2.390 122 D HA 0.147 4.787 4.640 0.001 0.000 0.249 122 D C 0.438 176.653 176.300 -0.141 0.000 1.144 122 D CA -0.057 53.822 54.000 -0.201 0.000 0.880 122 D CB 0.626 41.331 40.800 -0.158 0.000 1.182 122 D HN 0.425 nan 8.370 nan 0.000 0.451 123 D N 3.223 123.571 120.400 -0.086 0.000 2.123 123 D HA -0.165 4.476 4.640 0.001 0.000 0.196 123 D C 1.639 177.906 176.300 -0.055 0.000 0.992 123 D CA 1.041 55.004 54.000 -0.061 0.000 0.833 123 D CB 0.195 40.972 40.800 -0.038 0.000 0.954 123 D HN 0.448 nan 8.370 nan 0.000 0.455 124 K N 0.748 121.118 120.400 -0.050 0.000 2.026 124 K HA -0.057 4.263 4.320 0.001 0.000 0.208 124 K C 2.499 179.069 176.600 -0.051 0.000 1.048 124 K CA 0.389 56.650 56.287 -0.042 0.000 0.929 124 K CB -0.779 31.700 32.500 -0.036 0.000 0.713 124 K HN 0.273 nan 8.250 nan 0.000 0.439 125 L N 0.685 121.867 121.223 -0.067 0.000 2.046 125 L HA -0.146 4.194 4.340 0.001 0.000 0.208 125 L C 2.558 179.389 176.870 -0.066 0.000 1.077 125 L CA 1.068 55.867 54.840 -0.069 0.000 0.747 125 L CB -0.571 41.433 42.059 -0.091 0.000 0.896 125 L HN 0.060 nan 8.230 nan 0.000 0.432 126 I N 0.089 120.612 120.570 -0.078 0.000 2.179 126 I HA -0.286 3.884 4.170 0.001 0.000 0.242 126 I C 2.861 178.953 176.117 -0.041 0.000 1.088 126 I CA 1.242 62.505 61.300 -0.062 0.000 1.357 126 I CB -0.502 37.458 38.000 -0.067 0.000 1.051 126 I HN 0.197 nan 8.210 nan 0.000 0.409 127 A N 0.800 123.597 122.820 -0.038 0.000 1.877 127 A HA -0.192 4.128 4.320 0.001 0.000 0.216 127 A C 2.564 180.133 177.584 -0.024 0.000 1.186 127 A CA 1.972 53.993 52.037 -0.027 0.000 0.620 127 A CB -0.945 18.040 19.000 -0.025 0.000 0.822 127 A HN 0.436 nan 8.150 nan 0.000 0.443 128 A N 0.007 122.809 122.820 -0.029 0.000 1.865 128 A HA 0.060 4.380 4.320 0.001 0.000 0.217 128 A C 2.569 180.140 177.584 -0.022 0.000 1.191 128 A CA 2.617 54.638 52.037 -0.026 0.000 0.623 128 A CB -1.277 17.703 19.000 -0.033 0.000 0.826 128 A HN 1.211 nan 8.150 nan 0.000 0.444 129 A N -0.438 122.367 122.820 -0.024 0.000 1.917 129 A HA -0.213 4.107 4.320 0.001 0.000 0.219 129 A C 1.918 179.494 177.584 -0.013 0.000 1.182 129 A CA 1.805 53.832 52.037 -0.017 0.000 0.633 129 A CB -0.540 18.449 19.000 -0.018 0.000 0.819 129 A HN 0.583 nan 8.150 nan 0.000 0.448 130 E N -0.253 119.938 120.200 -0.015 0.000 2.150 130 E HA -0.102 4.248 4.350 0.001 0.000 0.193 130 E C 2.302 178.897 176.600 -0.009 0.000 0.985 130 E CA 0.992 57.385 56.400 -0.011 0.000 0.814 130 E CB -0.396 29.297 29.700 -0.012 0.000 0.752 130 E HN 0.628 nan 8.360 nan 0.000 0.466 131 A N 1.081 123.895 122.820 -0.010 0.000 1.873 131 A HA -0.174 4.147 4.320 0.001 0.000 0.215 131 A C 2.590 180.171 177.584 -0.006 0.000 1.186 131 A CA 1.282 53.314 52.037 -0.008 0.000 0.616 131 A CB -0.877 18.118 19.000 -0.009 0.000 0.823 131 A HN 0.326 nan 8.150 nan 0.000 0.442 132 C N -0.726 118.570 119.300 -0.007 0.000 2.429 132 C HA -0.077 4.384 4.460 0.001 0.000 0.277 132 C C 2.542 177.529 174.990 -0.003 0.000 1.262 132 C CA 0.896 59.911 59.018 -0.004 0.000 1.733 132 C CB -1.418 26.319 27.740 -0.005 0.000 2.010 132 C HN 0.628 nan 8.230 nan 0.000 0.483 133 I N 1.506 122.073 120.570 -0.004 0.000 2.151 133 I HA -0.287 3.884 4.170 0.001 0.000 0.243 133 I C 2.736 178.851 176.117 -0.004 0.000 1.080 133 I CA 1.852 63.150 61.300 -0.004 0.000 1.339 133 I CB -0.485 37.512 38.000 -0.004 0.000 1.039 133 I HN 0.319 nan 8.210 nan 0.000 0.409 134 A N 0.225 123.043 122.820 -0.004 0.000 1.877 134 A HA -0.230 4.091 4.320 0.001 0.000 0.216 134 A C 2.201 179.784 177.584 -0.002 0.000 1.186 134 A CA 1.739 53.774 52.037 -0.003 0.000 0.620 134 A CB -0.654 18.344 19.000 -0.003 0.000 0.822 134 A HN 0.463 nan 8.150 nan 0.000 0.443 135 E N -0.324 119.875 120.200 -0.002 0.000 2.153 135 E HA -0.125 4.226 4.350 0.001 0.000 0.194 135 E C 1.547 178.146 176.600 -0.000 0.000 0.988 135 E CA 1.047 57.447 56.400 -0.000 0.000 0.811 135 E CB -0.232 29.468 29.700 0.001 0.000 0.746 135 E HN 0.617 nan 8.360 nan 0.000 0.466 136 L N 0.294 121.517 121.223 -0.001 0.000 2.567 136 L HA 0.079 4.420 4.340 0.001 0.000 0.225 136 L C 0.450 177.319 176.870 -0.002 0.000 1.119 136 L CA -0.188 54.652 54.840 -0.001 0.000 0.871 136 L CB -0.186 41.872 42.059 -0.001 0.000 1.036 136 L HN 0.143 nan 8.230 nan 0.000 0.459 137 N N 0.809 119.508 118.700 -0.003 0.000 2.740 137 N HA -0.203 4.537 4.740 0.001 0.000 0.248 137 N C -0.712 174.795 175.510 -0.005 0.000 1.062 137 N CA 0.488 53.536 53.050 -0.003 0.000 0.704 137 N CB -1.266 37.219 38.487 -0.003 0.000 0.968 137 N HN 0.266 nan 8.380 nan 0.000 0.547 138 L N -0.224 120.996 121.223 -0.005 0.000 2.352 138 L HA 0.406 4.747 4.340 0.001 0.000 0.269 138 L C 1.082 177.947 176.870 -0.007 0.000 1.034 138 L CA -0.877 53.959 54.840 -0.007 0.000 0.806 138 L CB 1.246 43.302 42.059 -0.006 0.000 1.244 138 L HN 0.261 nan 8.230 nan 0.000 0.447 139 N N 0.727 119.421 118.700 -0.010 0.000 2.499 139 N HA 0.620 5.361 4.740 0.001 0.000 0.281 139 N C -1.165 174.340 175.510 -0.009 0.000 1.098 139 N CA -0.096 52.947 53.050 -0.010 0.000 0.979 139 N CB 1.410 39.889 38.487 -0.014 0.000 1.121 139 N HN 0.733 nan 8.380 nan 0.000 0.466 140 A N 2.330 125.146 122.820 -0.006 0.000 2.599 140 A HA 0.624 4.944 4.320 0.001 0.000 0.290 140 A C -1.578 176.005 177.584 -0.002 0.000 1.101 140 A CA -0.515 51.520 52.037 -0.004 0.000 0.674 140 A CB 1.462 20.460 19.000 -0.002 0.000 1.277 140 A HN 0.379 nan 8.150 nan 0.000 0.419 141 V N 0.702 120.616 119.914 0.000 0.000 2.808 141 V HA 0.635 4.755 4.120 0.001 0.000 0.308 141 V C -0.243 175.854 176.094 0.005 0.000 1.099 141 V CA -0.731 61.570 62.300 0.002 0.000 0.920 141 V CB 1.907 33.732 31.823 0.003 0.000 1.014 141 V HN 0.952 nan 8.190 nan 0.000 0.425 142 R N 1.582 122.085 120.500 0.004 0.000 2.532 142 R HA 0.843 5.183 4.340 0.001 0.000 0.295 142 R C 0.018 176.324 176.300 0.010 0.000 0.968 142 R CA 0.478 56.580 56.100 0.005 0.000 0.916 142 R CB 1.940 32.240 30.300 -0.001 0.000 1.124 142 R HN 1.142 nan 8.270 nan 0.000 0.463 143 G N 2.093 110.902 108.800 0.015 0.000 2.351 143 G HA2 0.061 4.022 3.960 0.001 0.000 0.279 143 G HA3 0.061 4.022 3.960 0.001 0.000 0.279 143 G C -1.950 172.970 174.900 0.032 0.000 1.297 143 G CA -0.848 44.266 45.100 0.023 0.000 0.886 143 G HN 0.533 nan 8.290 nan 0.000 0.493 144 L N 1.007 122.255 121.223 0.040 0.000 2.410 144 L HA 0.675 5.015 4.340 0.001 0.000 0.273 144 L C -0.026 176.858 176.870 0.024 0.000 1.144 144 L CA -0.083 54.784 54.840 0.044 0.000 0.863 144 L CB -0.026 42.073 42.059 0.065 0.000 1.140 144 L HN 0.389 nan 8.230 nan 0.000 0.463 145 I N 6.144 126.726 120.570 0.020 0.000 2.404 145 I HA 0.381 4.551 4.170 0.001 0.000 0.293 145 I C -0.486 175.608 176.117 -0.039 0.000 0.992 145 I CA -0.985 60.318 61.300 0.005 0.000 1.149 145 I CB 1.873 39.893 38.000 0.034 0.000 1.315 145 I HN 0.502 nan 8.210 nan 0.000 0.446 146 V N 2.344 122.221 119.914 -0.061 0.000 2.581 146 V HA 0.697 4.817 4.120 0.001 0.000 0.303 146 V C -0.106 176.045 176.094 0.096 0.000 1.041 146 V CA -0.269 61.983 62.300 -0.081 0.000 0.907 146 V CB 1.528 33.209 31.823 -0.237 0.000 0.994 146 V HN 0.701 nan 8.190 nan 0.000 0.442 147 S N 2.094 117.840 115.700 0.077 0.000 2.568 147 S HA 1.003 5.473 4.470 0.001 0.000 0.302 147 S C 0.143 174.682 174.600 -0.102 0.000 1.082 147 S CA -0.121 58.134 58.200 0.091 0.000 1.009 147 S CB 1.780 65.005 63.200 0.041 0.000 1.069 147 S HN 1.585 nan 8.310 nan 0.000 0.500 148 G N -0.088 108.652 108.800 -0.101 0.000 2.623 148 G HA2 0.486 4.446 3.960 0.001 0.000 0.290 148 G HA3 0.486 4.446 3.960 0.001 0.000 0.290 148 G C -1.613 173.265 174.900 -0.036 0.000 1.437 148 G CA -0.633 44.284 45.100 -0.306 0.000 0.798 148 G HN 0.500 nan 8.290 nan 0.000 0.488 149 D N 0.535 120.913 120.400 -0.036 0.000 2.538 149 D HA 0.487 5.128 4.640 0.001 0.000 0.234 149 D C 0.573 176.906 176.300 0.055 0.000 1.191 149 D CA 0.500 54.508 54.000 0.014 0.000 0.828 149 D CB 0.619 41.412 40.800 -0.011 0.000 0.981 149 D HN 0.649 nan 8.370 nan 0.000 0.490 150 A N 0.285 123.166 122.820 0.101 0.000 2.393 150 A HA 0.492 4.813 4.320 0.001 0.000 0.306 150 A C -1.053 176.617 177.584 0.143 0.000 1.050 150 A CA -0.781 51.331 52.037 0.126 0.000 0.724 150 A CB 1.038 20.118 19.000 0.132 0.000 1.248 150 A HN 0.131 nan 8.150 nan 0.000 0.424 151 F N 4.673 124.623 119.950 0.000 0.000 2.438 151 F HA 0.404 4.932 4.527 0.000 0.000 0.360 151 F C 0.028 175.821 175.800 -0.011 0.000 1.118 151 F CA -0.755 57.223 58.000 -0.037 0.000 1.164 151 F CB 0.286 39.220 39.000 -0.110 0.000 1.131 151 F HN 0.383 nan 8.300 nan 0.000 0.527 152 I N 5.951 126.226 120.570 -0.492 0.000 2.533 152 I HA -0.016 4.155 4.170 0.001 0.000 0.284 152 I C 0.297 176.167 176.117 -0.412 0.000 1.109 152 I CA 0.325 61.422 61.300 -0.339 0.000 1.412 152 I CB 0.362 38.189 38.000 -0.288 0.000 1.396 152 I HN 0.719 nan 8.210 nan 0.000 0.543 153 N N 4.542 123.168 118.700 -0.123 0.000 2.646 153 N HA 0.338 5.079 4.740 0.001 0.000 0.303 153 N C 0.421 175.944 175.510 0.022 0.000 1.921 153 N CA 0.178 53.231 53.050 0.005 0.000 0.872 153 N CB 0.447 39.036 38.487 0.170 0.000 1.327 153 N HN 0.954 nan 8.380 nan 0.000 0.492 154 G N 0.761 109.553 108.800 -0.013 0.000 2.593 154 G HA2 -0.284 3.677 3.960 0.001 0.000 0.237 154 G HA3 -0.284 3.677 3.960 0.001 0.000 0.237 154 G C 0.072 174.974 174.900 0.004 0.000 1.312 154 G CA -0.103 44.998 45.100 0.002 0.000 0.896 154 G HN 0.891 nan 8.290 nan 0.000 0.574 155 S N -3.163 112.543 115.700 0.010 0.000 3.236 155 S HA -0.261 4.209 4.470 0.001 0.000 0.629 155 S C 1.916 176.518 174.600 0.003 0.000 2.873 155 S CA 2.876 61.082 58.200 0.010 0.000 3.603 155 S CB -1.379 61.831 63.200 0.016 0.000 0.287 155 S HN 2.558 nan 8.310 nan 0.000 1.458 156 V N 2.344 122.261 119.914 0.006 0.000 2.667 156 V HA 0.204 4.324 4.120 0.001 0.000 0.252 156 V C 2.407 178.507 176.094 0.010 0.000 1.065 156 V CA 2.893 65.195 62.300 0.004 0.000 1.083 156 V CB -1.238 30.588 31.823 0.005 0.000 0.692 156 V HN 1.216 nan 8.190 nan 0.000 0.468 157 G N 0.422 109.230 108.800 0.013 0.000 2.491 157 G HA2 -0.304 3.656 3.960 0.001 0.000 0.218 157 G HA3 -0.304 3.656 3.960 0.001 0.000 0.218 157 G C 1.498 176.385 174.900 -0.022 0.000 1.180 157 G CA 1.439 46.546 45.100 0.013 0.000 0.774 157 G HN 0.547 nan 8.290 nan 0.000 0.562 158 L N 1.283 122.485 121.223 -0.035 0.000 2.027 158 L HA 0.245 4.585 4.340 0.001 0.000 0.206 158 L C 3.090 179.950 176.870 -0.016 0.000 1.074 158 L CA 2.231 57.043 54.840 -0.048 0.000 0.745 158 L CB -0.868 41.166 42.059 -0.042 0.000 0.898 158 L HN 0.237 nan 8.230 nan 0.000 0.433 159 A N -0.412 122.407 122.820 -0.003 0.000 1.908 159 A HA -0.295 4.026 4.320 0.001 0.000 0.218 159 A C 2.466 180.069 177.584 0.032 0.000 1.181 159 A CA 2.132 54.175 52.037 0.010 0.000 0.627 159 A CB -0.708 18.289 19.000 -0.005 0.000 0.818 159 A HN 0.538 nan 8.150 nan 0.000 0.445 160 K N -0.345 120.070 120.400 0.025 0.000 2.057 160 K HA -0.112 4.208 4.320 0.001 0.000 0.207 160 K C 1.838 178.500 176.600 0.104 0.000 1.049 160 K CA 1.663 57.978 56.287 0.047 0.000 0.931 160 K CB -0.320 32.211 32.500 0.053 0.000 0.714 160 K HN 0.515 nan 8.250 nan 0.000 0.440 161 I N 0.715 121.337 120.570 0.087 0.000 2.179 161 I HA -0.285 3.885 4.170 0.001 0.000 0.242 161 I C 2.502 178.719 176.117 0.166 0.000 1.088 161 I CA 1.277 62.660 61.300 0.138 0.000 1.357 161 I CB -0.225 37.729 38.000 -0.077 0.000 1.051 161 I HN 0.185 nan 8.210 nan 0.000 0.409 162 R N -0.534 120.019 120.500 0.087 0.000 2.120 162 R HA -0.211 4.129 4.340 0.001 0.000 0.234 162 R C 2.393 178.737 176.300 0.074 0.000 1.123 162 R CA 1.310 57.455 56.100 0.076 0.000 0.975 162 R CB -0.577 29.751 30.300 0.047 0.000 0.866 162 R HN 0.545 nan 8.270 nan 0.000 0.446 163 H N 0.806 119.861 119.070 -0.026 0.000 2.363 163 H HA 0.004 4.561 4.556 0.001 0.000 0.301 163 H C 1.163 176.399 175.328 -0.154 0.000 1.074 163 H CA 1.536 57.538 56.048 -0.077 0.000 1.354 163 H CB 0.155 29.865 29.762 -0.088 0.000 1.397 163 H HN 0.243 nan 8.280 nan 0.000 0.516 164 N N -0.875 117.709 118.700 -0.193 0.000 2.331 164 N HA -0.066 4.674 4.740 0.001 0.000 0.180 164 N C -0.418 174.608 175.510 -0.806 0.000 1.019 164 N CA 0.603 53.297 53.050 -0.594 0.000 0.881 164 N CB 0.266 38.336 38.487 -0.695 0.000 0.972 164 N HN 0.110 nan 8.380 nan 0.000 0.435 165 F N -0.100 119.825 119.950 -0.042 0.000 2.622 165 F HA 0.329 4.857 4.527 0.000 0.000 0.338 165 F C -1.847 173.940 175.800 -0.022 0.000 1.334 165 F CA -1.871 56.126 58.000 -0.005 0.000 1.179 165 F CB 1.507 40.538 39.000 0.053 0.000 1.471 165 F HN -0.129 nan 8.300 nan 0.000 0.576 166 P HA -0.249 nan 4.420 nan 0.000 0.218 166 P C 1.142 178.472 177.300 0.050 0.000 1.146 166 P CA 1.506 64.619 63.100 0.021 0.000 0.813 166 P CB 0.309 31.987 31.700 -0.037 0.000 0.778 167 Q N -0.196 119.650 119.800 0.076 0.000 2.425 167 Q HA 0.141 4.481 4.340 0.001 0.000 0.204 167 Q C 0.779 176.827 176.000 0.080 0.000 0.933 167 Q CA 0.144 55.989 55.803 0.069 0.000 0.939 167 Q CB -0.801 27.976 28.738 0.065 0.000 1.044 167 Q HN 0.057 nan 8.270 nan 0.000 0.513 168 A N 2.383 125.272 122.820 0.115 0.000 2.546 168 A HA 0.245 4.566 4.320 0.001 0.000 0.243 168 A C 1.235 178.842 177.584 0.039 0.000 1.063 168 A CA 0.019 52.101 52.037 0.074 0.000 0.757 168 A CB -0.225 18.816 19.000 0.069 0.000 0.991 168 A HN 0.588 nan 8.150 nan 0.000 0.503 169 I N -0.669 119.916 120.570 0.025 0.000 3.645 169 I HA 0.550 4.720 4.170 0.001 0.000 0.300 169 I C 0.648 176.770 176.117 0.007 0.000 1.260 169 I CA 0.706 62.016 61.300 0.016 0.000 1.365 169 I CB 0.062 38.072 38.000 0.016 0.000 1.077 169 I HN 0.617 nan 8.210 nan 0.000 0.439 170 A N 0.594 123.416 122.820 0.003 0.000 2.608 170 A HA 0.721 5.041 4.320 0.001 0.000 0.292 170 A C -1.469 176.106 177.584 -0.014 0.000 1.066 170 A CA -0.416 51.620 52.037 -0.002 0.000 0.676 170 A CB 1.955 20.964 19.000 0.015 0.000 1.277 170 A HN 0.083 nan 8.150 nan 0.000 0.413 171 V N 1.025 120.925 119.914 -0.023 0.000 2.709 171 V HA 0.885 5.005 4.120 0.001 0.000 0.308 171 V C -0.790 175.309 176.094 0.007 0.000 1.062 171 V CA 0.079 62.363 62.300 -0.026 0.000 0.901 171 V CB 1.757 33.509 31.823 -0.120 0.000 1.003 171 V HN 1.463 nan 8.190 nan 0.000 0.425 172 E N 5.410 125.645 120.200 0.059 0.000 2.166 172 E HA 0.517 4.868 4.350 0.001 0.000 0.223 172 E C -0.545 176.118 176.600 0.105 0.000 1.174 172 E CA -0.588 55.860 56.400 0.080 0.000 0.901 172 E CB 1.023 30.777 29.700 0.090 0.000 1.893 172 E HN 0.420 nan 8.360 nan 0.000 0.487 173 M N -0.569 119.091 119.600 0.100 0.000 2.340 173 M HA 0.379 4.859 4.480 0.001 0.000 0.345 173 M C -0.167 176.171 176.300 0.063 0.000 1.008 173 M CA 0.234 55.587 55.300 0.088 0.000 0.987 173 M CB 0.721 33.378 32.600 0.096 0.000 1.598 173 M HN 0.453 nan 8.290 nan 0.000 0.569 174 E N 0.252 120.482 120.200 0.050 0.000 2.489 174 E HA 0.321 4.671 4.350 0.001 0.000 0.208 174 E C 1.845 178.432 176.600 -0.021 0.000 0.814 174 E CA 0.633 57.046 56.400 0.022 0.000 1.348 174 E CB 0.009 29.726 29.700 0.027 0.000 1.334 174 E HN 0.278 nan 8.360 nan 0.000 0.672 175 A N 0.879 123.688 122.820 -0.018 0.000 1.894 175 A HA -0.313 4.007 4.320 0.001 0.000 0.220 175 A C 2.241 179.711 177.584 -0.190 0.000 1.237 175 A CA 2.775 54.777 52.037 -0.059 0.000 0.660 175 A CB -1.418 17.580 19.000 -0.003 0.000 0.835 175 A HN 0.291 nan 8.150 nan 0.000 0.461 176 T N -0.110 114.315 114.554 -0.214 0.000 2.915 176 T HA 0.144 4.495 4.350 0.001 0.000 0.269 176 T C 2.058 176.467 174.700 -0.486 0.000 1.071 176 T CA 1.289 63.119 62.100 -0.450 0.000 1.132 176 T CB -0.340 68.132 68.868 -0.661 0.000 0.878 176 T HN 0.655 nan 8.240 nan 0.000 0.479 177 A N 1.224 123.944 122.820 -0.167 0.000 1.929 177 A HA 0.092 4.413 4.320 0.001 0.000 0.216 177 A C 2.245 179.707 177.584 -0.203 0.000 1.176 177 A CA 0.841 52.846 52.037 -0.054 0.000 0.628 177 A CB -0.602 18.407 19.000 0.015 0.000 0.816 177 A HN 0.494 nan 8.150 nan 0.000 0.444 178 I N -0.263 120.168 120.570 -0.231 0.000 2.202 178 I HA -0.245 3.925 4.170 0.001 0.000 0.242 178 I C 3.000 178.847 176.117 -0.451 0.000 1.091 178 I CA 0.989 62.139 61.300 -0.250 0.000 1.368 178 I CB -0.382 37.512 38.000 -0.177 0.000 1.058 178 I HN 0.347 nan 8.210 nan 0.000 0.410 179 A N 0.051 122.404 122.820 -0.778 0.000 1.883 179 A HA -0.324 3.996 4.320 0.001 0.000 0.217 179 A C 2.216 179.233 177.584 -0.945 0.000 1.186 179 A CA 2.165 53.400 52.037 -1.337 0.000 0.624 179 A CB -1.288 16.887 19.000 -1.376 0.000 0.822 179 A HN 0.573 nan 8.150 nan 0.000 0.444 180 H N -0.863 117.465 119.070 -1.236 0.000 2.290 180 H HA -0.123 4.434 4.556 0.001 0.000 0.298 180 H C 1.967 177.075 175.328 -0.368 0.000 1.087 180 H CA 1.639 56.980 56.048 -1.178 0.000 1.291 180 H CB 0.049 29.355 29.762 -0.760 0.000 1.369 180 H HN 0.210 nan 8.280 nan 0.000 0.492 181 V N -0.059 119.788 119.914 -0.111 0.000 2.343 181 V HA -0.319 3.801 4.120 0.001 0.000 0.247 181 V C 2.796 178.998 176.094 0.180 0.000 1.051 181 V CA 1.605 63.929 62.300 0.039 0.000 1.036 181 V CB -0.524 31.308 31.823 0.014 0.000 0.654 181 V HN 0.691 nan 8.190 nan 0.000 0.451 182 C N -0.602 118.732 119.300 0.057 0.000 2.446 182 C HA -0.158 4.302 4.460 0.001 0.000 0.277 182 C C 2.745 177.854 174.990 0.199 0.000 1.275 182 C CA 1.323 60.425 59.018 0.140 0.000 1.727 182 C CB -1.181 26.608 27.740 0.083 0.000 2.010 182 C HN 0.785 nan 8.230 nan 0.000 0.486 183 H N 1.466 120.584 119.070 0.080 0.000 2.319 183 H HA -0.117 4.440 4.556 0.001 0.000 0.299 183 H C 1.945 177.343 175.328 0.117 0.000 1.092 183 H CA 2.171 58.323 56.048 0.173 0.000 1.302 183 H CB -0.544 29.397 29.762 0.299 0.000 1.373 183 H HN 0.534 nan 8.280 nan 0.000 0.497 184 N N -1.070 117.680 118.700 0.084 0.000 2.289 184 N HA -0.133 4.608 4.740 0.001 0.000 0.184 184 N C 0.602 175.894 175.510 -0.363 0.000 1.016 184 N CA 0.858 53.820 53.050 -0.147 0.000 0.872 184 N CB -0.018 38.368 38.487 -0.168 0.000 0.973 184 N HN 0.326 nan 8.380 nan 0.000 0.433 185 F N 0.330 120.271 119.950 -0.015 0.000 2.695 185 F HA 0.178 4.705 4.527 0.000 0.000 0.303 185 F C 0.776 176.561 175.800 -0.026 0.000 1.091 185 F CA -0.236 57.750 58.000 -0.023 0.000 1.300 185 F CB -0.084 38.904 39.000 -0.019 0.000 1.071 185 F HN 0.004 nan 8.300 nan 0.000 0.578 186 N N 1.120 119.861 118.700 0.068 0.000 2.740 186 N HA -0.184 4.556 4.740 0.001 0.000 0.248 186 N C -1.229 174.343 175.510 0.103 0.000 1.062 186 N CA -0.235 52.840 53.050 0.040 0.000 0.704 186 N CB -0.776 37.714 38.487 0.005 0.000 0.968 186 N HN -0.010 nan 8.380 nan 0.000 0.547 187 V N 1.684 121.690 119.914 0.154 0.000 2.398 187 V HA 0.428 4.549 4.120 0.001 0.000 0.286 187 V C -1.848 174.357 176.094 0.185 0.000 1.026 187 V CA -1.187 61.197 62.300 0.141 0.000 0.868 187 V CB 1.600 33.498 31.823 0.126 0.000 0.982 187 V HN 0.121 nan 8.190 nan 0.000 0.443 188 P HA 0.231 nan 4.420 nan 0.000 0.268 188 P C -0.922 176.482 177.300 0.173 0.000 1.205 188 P CA 0.222 63.391 63.100 0.115 0.000 0.771 188 P CB 0.232 31.950 31.700 0.030 0.000 0.858 189 F N 1.720 121.692 119.950 0.036 0.000 2.650 189 F HA 0.860 5.388 4.527 0.001 0.000 0.320 189 F C -1.647 174.165 175.800 0.021 0.000 1.091 189 F CA -1.448 56.566 58.000 0.023 0.000 0.962 189 F CB 1.182 40.195 39.000 0.021 0.000 1.363 189 F HN 0.224 nan 8.300 nan 0.000 0.482 190 V N 1.755 121.674 119.914 0.009 0.000 3.000 190 V HA 0.648 4.768 4.120 0.001 0.000 0.300 190 V C -1.884 174.298 176.094 0.148 0.000 1.251 190 V CA -0.676 61.576 62.300 -0.081 0.000 0.972 190 V CB 2.325 34.089 31.823 -0.098 0.000 1.065 190 V HN 0.897 nan 8.190 nan 0.000 0.431 191 V N 6.294 126.296 119.914 0.148 0.000 2.398 191 V HA 0.602 4.722 4.120 0.001 0.000 0.286 191 V C -0.424 175.713 176.094 0.072 0.000 1.026 191 V CA -0.451 61.932 62.300 0.138 0.000 0.868 191 V CB 1.701 33.620 31.823 0.160 0.000 0.982 191 V HN 0.638 nan 8.190 nan 0.000 0.443 192 V N 6.419 126.368 119.914 0.059 0.000 2.385 192 V HA 0.516 4.637 4.120 0.001 0.000 0.277 192 V C 0.002 176.121 176.094 0.042 0.000 1.012 192 V CA -0.575 61.749 62.300 0.039 0.000 0.832 192 V CB 1.227 33.066 31.823 0.026 0.000 1.028 192 V HN 0.851 nan 8.190 nan 0.000 0.436 193 R N 2.182 122.708 120.500 0.043 0.000 2.873 193 R HA 0.927 5.267 4.340 0.001 0.000 0.264 193 R C -0.465 175.857 176.300 0.037 0.000 1.026 193 R CA -0.586 55.542 56.100 0.047 0.000 1.002 193 R CB 2.336 32.672 30.300 0.061 0.000 1.174 193 R HN 0.708 nan 8.270 nan 0.000 0.488 194 A N 1.750 124.593 122.820 0.039 0.000 2.350 194 A HA 0.500 4.821 4.320 0.001 0.000 0.324 194 A C -0.531 177.074 177.584 0.036 0.000 1.118 194 A CA -0.745 51.308 52.037 0.027 0.000 0.783 194 A CB 0.792 19.802 19.000 0.017 0.000 1.236 194 A HN 0.446 nan 8.150 nan 0.000 0.457 195 I N 2.566 123.149 120.570 0.021 0.000 2.598 195 I HA 0.070 4.240 4.170 0.001 0.000 0.284 195 I C 1.394 177.530 176.117 0.032 0.000 1.140 195 I CA 0.729 62.045 61.300 0.027 0.000 1.420 195 I CB 0.674 38.672 38.000 -0.003 0.000 1.387 195 I HN 0.801 nan 8.210 nan 0.000 0.553 196 S N 3.261 119.017 115.700 0.093 0.000 2.559 196 S HA 0.251 4.722 4.470 0.001 0.000 0.226 196 S C -0.058 174.668 174.600 0.210 0.000 1.030 196 S CA -0.196 58.085 58.200 0.136 0.000 0.956 196 S CB 0.120 63.406 63.200 0.144 0.000 0.900 196 S HN 0.775 nan 8.310 nan 0.000 0.510 197 D N -0.811 119.689 120.400 0.166 0.000 2.755 197 D HA 0.286 4.927 4.640 0.001 0.000 0.277 197 D C -0.311 176.034 176.300 0.076 0.000 1.261 197 D CA -0.498 53.601 54.000 0.166 0.000 0.759 197 D CB 1.071 42.044 40.800 0.287 0.000 1.279 197 D HN 0.238 nan 8.370 nan 0.000 0.420 198 V N -2.556 117.390 119.914 0.052 0.000 3.043 198 V HA 0.717 4.837 4.120 0.001 0.000 0.357 198 V C 1.257 177.344 176.094 -0.011 0.000 1.372 198 V CA 0.065 62.372 62.300 0.012 0.000 1.214 198 V CB -0.393 31.435 31.823 0.008 0.000 1.224 198 V HN 1.490 nan 8.190 nan 0.000 0.507 199 A N 1.095 123.895 122.820 -0.034 0.000 2.771 199 A HA -0.240 4.081 4.320 0.001 0.000 0.294 199 A C 0.531 178.077 177.584 -0.064 0.000 1.500 199 A CA 1.613 53.578 52.037 -0.119 0.000 0.829 199 A CB -2.241 16.660 19.000 -0.165 0.000 0.998 199 A HN 1.090 nan 8.150 nan 0.000 0.526 200 D N -2.101 118.299 120.400 0.001 0.000 2.567 200 D HA 0.383 5.023 4.640 0.001 0.000 0.275 200 D C 1.138 177.471 176.300 0.056 0.000 1.195 200 D CA 0.087 54.099 54.000 0.020 0.000 1.087 200 D CB -0.304 40.513 40.800 0.028 0.000 1.165 200 D HN 0.248 nan 8.370 nan 0.000 0.609 201 Q N -1.103 118.732 119.800 0.059 0.000 2.242 201 Q HA -0.227 4.114 4.340 0.001 0.000 0.211 201 Q C 1.394 177.465 176.000 0.118 0.000 0.992 201 Q CA 1.691 57.541 55.803 0.079 0.000 0.889 201 Q CB -0.162 28.613 28.738 0.062 0.000 0.913 201 Q HN 0.507 nan 8.270 nan 0.000 0.422 202 Q N -0.569 119.304 119.800 0.122 0.000 2.246 202 Q HA 0.050 4.390 4.340 0.001 0.000 0.202 202 Q C 1.749 177.877 176.000 0.212 0.000 0.883 202 Q CA 0.354 56.249 55.803 0.153 0.000 0.952 202 Q CB 0.575 29.388 28.738 0.125 0.000 1.078 202 Q HN 0.341 nan 8.270 nan 0.000 0.493 203 S N -0.119 115.727 115.700 0.243 0.000 2.400 203 S HA -0.275 4.195 4.470 0.001 0.000 0.232 203 S C 1.756 176.687 174.600 0.550 0.000 1.025 203 S CA 1.642 60.048 58.200 0.343 0.000 0.993 203 S CB -0.353 62.961 63.200 0.189 0.000 0.808 203 S HN 0.580 nan 8.310 nan 0.000 0.478 204 H N 1.452 120.756 119.070 0.390 0.000 2.357 204 H HA 0.131 4.687 4.556 0.000 0.000 0.301 204 H C 1.667 177.105 175.328 0.182 0.000 1.082 204 H CA 1.677 57.833 56.048 0.180 0.000 1.342 204 H CB -0.490 29.295 29.762 0.040 0.000 1.389 204 H HN 0.322 nan 8.280 nan 0.000 0.511 205 L N -0.264 120.921 121.223 -0.063 0.000 2.072 205 L HA -0.067 4.274 4.340 0.001 0.000 0.205 205 L C 2.873 179.738 176.870 -0.007 0.000 1.079 205 L CA 1.763 56.517 54.840 -0.144 0.000 0.752 205 L CB -1.288 40.753 42.059 -0.029 0.000 0.906 205 L HN 0.346 nan 8.230 nan 0.000 0.436 206 S N -0.720 115.078 115.700 0.163 0.000 2.353 206 S HA -0.267 4.204 4.470 0.001 0.000 0.222 206 S C 2.155 176.950 174.600 0.326 0.000 1.035 206 S CA 1.371 59.761 58.200 0.316 0.000 1.025 206 S CB -0.518 62.904 63.200 0.369 0.000 0.902 206 S HN 0.362 nan 8.310 nan 0.000 0.440 207 F N 2.474 122.533 119.950 0.181 0.000 2.065 207 F HA -0.176 4.352 4.527 0.000 0.000 0.298 207 F C 2.075 177.889 175.800 0.023 0.000 1.112 207 F CA 2.365 60.463 58.000 0.163 0.000 1.212 207 F CB -0.640 38.486 39.000 0.209 0.000 0.975 207 F HN 0.235 nan 8.300 nan 0.000 0.476 208 D N 0.103 120.559 120.400 0.094 0.000 2.149 208 D HA -0.167 4.474 4.640 0.001 0.000 0.198 208 D C 2.118 178.297 176.300 -0.201 0.000 0.990 208 D CA 1.696 55.643 54.000 -0.088 0.000 0.839 208 D CB -0.258 40.428 40.800 -0.190 0.000 0.948 208 D HN 0.542 nan 8.370 nan 0.000 0.460 209 E N -1.192 118.837 120.200 -0.285 0.000 2.190 209 E HA 0.019 4.369 4.350 0.001 0.000 0.191 209 E C 0.865 177.067 176.600 -0.664 0.000 0.978 209 E CA 0.339 56.414 56.400 -0.542 0.000 0.839 209 E CB 0.128 29.351 29.700 -0.796 0.000 0.787 209 E HN 0.287 nan 8.360 nan 0.000 0.473 210 F N -0.020 119.876 119.950 -0.090 0.000 2.668 210 F HA 0.170 4.697 4.527 0.000 0.000 0.301 210 F C 1.306 177.007 175.800 -0.166 0.000 1.106 210 F CA -0.427 57.516 58.000 -0.095 0.000 1.289 210 F CB 0.471 39.442 39.000 -0.048 0.000 1.006 210 F HN -0.019 nan 8.300 nan 0.000 0.535 211 L N 1.388 122.504 121.223 -0.178 0.000 2.083 211 L HA -0.096 4.244 4.340 0.001 0.000 0.209 211 L C 2.410 179.189 176.870 -0.152 0.000 1.083 211 L CA 2.006 56.644 54.840 -0.335 0.000 0.752 211 L CB -0.862 40.845 42.059 -0.587 0.000 0.899 211 L HN 0.146 nan 8.230 nan 0.000 0.433 212 A N -0.536 122.223 122.820 -0.103 0.000 1.873 212 A HA -0.224 4.096 4.320 0.001 0.000 0.218 212 A C 2.372 179.949 177.584 -0.011 0.000 1.193 212 A CA 2.882 54.887 52.037 -0.053 0.000 0.629 212 A CB -1.513 17.458 19.000 -0.049 0.000 0.826 212 A HN 0.562 nan 8.150 nan 0.000 0.447 213 V N -2.417 117.519 119.914 0.037 0.000 2.515 213 V HA -0.022 4.098 4.120 0.001 0.000 0.250 213 V C 2.468 178.576 176.094 0.023 0.000 1.058 213 V CA 1.952 64.282 62.300 0.050 0.000 1.064 213 V CB -1.354 30.533 31.823 0.106 0.000 0.675 213 V HN 0.568 nan 8.190 nan 0.000 0.461 214 A N 0.814 123.643 122.820 0.016 0.000 1.898 214 A HA 0.099 4.419 4.320 0.001 0.000 0.216 214 A C 2.543 180.126 177.584 -0.001 0.000 1.181 214 A CA 2.330 54.370 52.037 0.004 0.000 0.620 214 A CB -1.167 17.831 19.000 -0.004 0.000 0.819 214 A HN 1.015 nan 8.150 nan 0.000 0.442 215 A N -0.297 122.513 122.820 -0.017 0.000 1.902 215 A HA -0.179 4.141 4.320 0.001 0.000 0.217 215 A C 2.120 179.701 177.584 -0.004 0.000 1.181 215 A CA 2.083 54.112 52.037 -0.012 0.000 0.623 215 A CB -0.454 18.530 19.000 -0.025 0.000 0.818 215 A HN 0.559 nan 8.150 nan 0.000 0.443 216 K N -0.961 119.437 120.400 -0.004 0.000 1.985 216 K HA -0.190 4.130 4.320 0.001 0.000 0.210 216 K C 2.306 178.906 176.600 0.001 0.000 1.047 216 K CA 1.641 57.927 56.287 -0.002 0.000 0.932 216 K CB -0.156 32.345 32.500 0.002 0.000 0.716 216 K HN 0.391 nan 8.250 nan 0.000 0.439 217 Q N 0.206 120.008 119.800 0.003 0.000 2.119 217 Q HA -0.113 4.227 4.340 0.001 0.000 0.201 217 Q C 2.252 178.255 176.000 0.006 0.000 0.972 217 Q CA 1.849 57.654 55.803 0.003 0.000 0.847 217 Q CB -0.279 28.459 28.738 0.001 0.000 0.903 217 Q HN 0.465 nan 8.270 nan 0.000 0.433 218 S N 0.798 116.504 115.700 0.010 0.000 2.368 218 S HA -0.143 4.327 4.470 0.001 0.000 0.224 218 S C 2.227 176.835 174.600 0.013 0.000 1.029 218 S CA 1.490 59.699 58.200 0.016 0.000 0.988 218 S CB -0.554 62.660 63.200 0.024 0.000 0.838 218 S HN 0.434 nan 8.310 nan 0.000 0.462 219 S N 2.626 118.332 115.700 0.009 0.000 2.382 219 S HA -0.068 4.402 4.470 0.001 0.000 0.228 219 S C 1.896 176.498 174.600 0.004 0.000 1.027 219 S CA 1.086 59.289 58.200 0.006 0.000 0.991 219 S CB -0.937 62.264 63.200 0.000 0.000 0.823 219 S HN 0.451 nan 8.310 nan 0.000 0.469 220 L N 0.822 122.047 121.223 0.003 0.000 2.017 220 L HA 0.042 4.382 4.340 0.001 0.000 0.208 220 L C 2.536 179.407 176.870 0.003 0.000 1.073 220 L CA 1.870 56.711 54.840 0.002 0.000 0.745 220 L CB -0.701 41.359 42.059 0.001 0.000 0.894 220 L HN 0.230 nan 8.230 nan 0.000 0.432 221 M N -1.183 118.419 119.600 0.004 0.000 2.086 221 M HA -0.149 4.331 4.480 0.001 0.000 0.261 221 M C 2.313 178.615 176.300 0.004 0.000 1.067 221 M CA 1.562 56.864 55.300 0.004 0.000 1.116 221 M CB -0.953 31.650 32.600 0.006 0.000 1.348 221 M HN 0.205 nan 8.290 nan 0.000 0.407 222 V N 0.557 120.475 119.914 0.007 0.000 2.287 222 V HA -0.286 3.834 4.120 0.001 0.000 0.248 222 V C 2.173 178.269 176.094 0.002 0.000 1.053 222 V CA 1.920 64.225 62.300 0.008 0.000 1.027 222 V CB -0.801 31.030 31.823 0.014 0.000 0.646 222 V HN 0.493 nan 8.190 nan 0.000 0.447 223 E N 0.091 120.292 120.200 0.003 0.000 2.097 223 E HA -0.210 4.140 4.350 0.001 0.000 0.196 223 E C 2.360 178.960 176.600 0.000 0.000 1.000 223 E CA 1.729 58.130 56.400 0.002 0.000 0.804 223 E CB -0.264 29.437 29.700 0.003 0.000 0.740 223 E HN 0.541 nan 8.360 nan 0.000 0.454 224 S N 0.761 116.461 115.700 0.000 0.000 2.383 224 S HA -0.105 4.365 4.470 0.001 0.000 0.227 224 S C 1.860 176.455 174.600 -0.008 0.000 1.026 224 S CA 0.532 58.732 58.200 -0.000 0.000 0.981 224 S CB -0.119 63.082 63.200 0.001 0.000 0.818 224 S HN 0.119 nan 8.310 nan 0.000 0.472 225 L N 1.896 123.112 121.223 -0.011 0.000 2.056 225 L HA 0.031 4.371 4.340 0.001 0.000 0.207 225 L C 2.171 179.020 176.870 -0.035 0.000 1.078 225 L CA 1.414 56.242 54.840 -0.020 0.000 0.749 225 L CB -0.748 41.302 42.059 -0.014 0.000 0.901 225 L HN 0.101 nan 8.230 nan 0.000 0.433 226 V N -0.343 119.552 119.914 -0.033 0.000 2.287 226 V HA -0.349 3.772 4.120 0.001 0.000 0.248 226 V C 2.610 178.652 176.094 -0.087 0.000 1.053 226 V CA 1.952 64.220 62.300 -0.054 0.000 1.027 226 V CB -0.691 31.111 31.823 -0.036 0.000 0.646 226 V HN 0.591 nan 8.190 nan 0.000 0.447 227 Q N 0.975 120.746 119.800 -0.048 0.000 2.002 227 Q HA -0.273 4.067 4.340 0.001 0.000 0.204 227 Q C 2.236 178.199 176.000 -0.061 0.000 0.988 227 Q CA 2.534 58.321 55.803 -0.026 0.000 0.843 227 Q CB -0.519 28.240 28.738 0.034 0.000 0.908 227 Q HN 0.596 nan 8.270 nan 0.000 0.420 228 K N -0.610 119.768 120.400 -0.037 0.000 2.147 228 K HA -0.105 4.215 4.320 0.001 0.000 0.205 228 K C 2.011 178.563 176.600 -0.079 0.000 1.049 228 K CA 1.240 57.505 56.287 -0.036 0.000 0.936 228 K CB -0.170 32.318 32.500 -0.021 0.000 0.722 228 K HN 0.331 nan 8.250 nan 0.000 0.446 229 L N -0.011 121.149 121.223 -0.105 0.000 2.156 229 L HA -0.084 4.257 4.340 0.001 0.000 0.208 229 L C 2.479 179.228 176.870 -0.200 0.000 1.095 229 L CA 0.995 55.764 54.840 -0.119 0.000 0.770 229 L CB -0.364 41.636 42.059 -0.098 0.000 0.914 229 L HN 0.293 nan 8.230 nan 0.000 0.439 230 A N -1.256 121.358 122.820 -0.342 0.000 1.930 230 A HA -0.101 4.220 4.320 0.001 0.000 0.215 230 A C 1.687 178.777 177.584 -0.823 0.000 1.176 230 A CA 1.047 52.694 52.037 -0.649 0.000 0.632 230 A CB -0.222 18.232 19.000 -0.910 0.000 0.819 230 A HN 0.403 nan 8.150 nan 0.000 0.445 231 H N -1.954 117.043 119.070 -0.121 0.000 4.862 231 H HA 0.489 5.045 4.556 0.001 0.000 0.106 231 H C 0.884 176.178 175.328 -0.057 0.000 1.287 231 H CA 0.489 56.475 56.048 -0.103 0.000 0.795 231 H CB -0.265 29.440 29.762 -0.095 0.000 1.576 231 H HN 0.454 nan 8.280 nan 0.000 0.231 232 G N 0.000 108.860 108.800 0.099 0.000 5.446 232 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 232 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 232 G CA 0.000 45.125 45.100 0.041 0.000 0.502 232 G HN 0.000 nan 8.290 nan 0.000 0.925