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 1ama_1_A DATA FIRST_RESID 3 DATA SEQUENCE SSWWSHVEMG PPDPILGVTE AFKRDTNSKK MNLGVGAYRD DNGKPYVLNC DATA SEQUENCE VRKAEAMIAA KKXMDKEYLP IAGLADFTRA SAELALGENS EAFKSGRYVT DATA SEQUENCE VQGISGTGSL RVGANFLQRF FKFSXXRDXX VYLPKPSWGN HTPIFRDAGL DATA SEQUENCE XQLQAYRYYD PKTCSLDFTG AMEDISKIPE KSIILLHACA HNPTGVDPRQ DATA SEQUENCE EQWKELASVV KKRNLLAYFD MAYQGFASGD INRDAWALRH FIEQGIDVVL DATA SEQUENCE SQSYAKNMGL YGERAGAFTV ICRDAEEAKR VESQLKILIR PMYSNPPMNG DATA SEQUENCE ARIASLILNT PELRKEWLVE VKGMADRIIS MRTQLVSNLK KEGSSHNWQH DATA SEQUENCE ITDQIGMFCF TGLKPEQVER LTKEFSIYMT KDGRISVAGV ASSNVGYLAH DATA SEQUENCE AIHQXVTK 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.478 174.600 -0.204 0.000 1.055 3 S CA 0.000 58.134 58.200 -0.110 0.000 1.107 3 S CB 0.000 63.141 63.200 -0.098 0.000 0.593 4 S N 1.152 116.733 115.700 -0.198 0.000 2.721 4 S HA 0.544 5.015 4.470 0.000 0.000 0.296 4 S C 0.413 174.779 174.600 -0.391 0.000 1.093 4 S CA -0.736 57.250 58.200 -0.357 0.000 0.959 4 S CB 0.352 63.436 63.200 -0.193 0.000 1.301 4 S HN 0.837 nan 8.310 nan 0.000 0.550 5 W N -0.038 121.019 121.300 -0.405 0.000 2.407 5 W HA 0.047 4.707 4.660 0.000 0.000 0.305 5 W C 0.932 177.004 176.519 -0.745 0.000 1.196 5 W CA 0.155 56.997 57.345 -0.838 0.000 1.311 5 W CB -0.124 28.376 29.460 -1.600 0.000 1.135 5 W HN 0.657 nan 8.180 nan 0.000 0.514 6 W N 0.462 121.923 121.300 0.269 0.000 3.194 6 W HA 0.195 4.855 4.660 -0.000 0.000 0.408 6 W C 2.006 178.492 176.519 -0.055 0.000 1.072 6 W CA 0.205 57.551 57.345 0.002 0.000 1.953 6 W CB -0.746 28.716 29.460 0.005 0.000 1.091 6 W HN -0.225 nan 8.180 nan 0.000 0.699 7 S N -0.116 115.687 115.700 0.171 0.000 2.447 7 S HA -0.273 4.197 4.470 0.000 0.000 0.233 7 S C 1.390 176.074 174.600 0.139 0.000 1.006 7 S CA 1.621 59.899 58.200 0.129 0.000 0.957 7 S CB -0.874 62.378 63.200 0.087 0.000 0.773 7 S HN 0.660 nan 8.310 nan 0.000 0.507 8 H N -0.133 119.005 119.070 0.114 0.000 2.548 8 H HA 0.495 5.051 4.556 0.000 0.000 0.265 8 H C 0.105 175.504 175.328 0.119 0.000 0.969 8 H CA -0.094 56.013 56.048 0.099 0.000 1.155 8 H CB -0.383 29.431 29.762 0.087 0.000 1.394 8 H HN 0.209 nan 8.280 nan 0.000 0.570 9 V N 3.061 122.826 119.914 -0.248 0.000 2.439 9 V HA 0.025 4.145 4.120 0.000 0.000 0.271 9 V C 0.223 176.305 176.094 -0.020 0.000 1.040 9 V CA -0.190 62.035 62.300 -0.124 0.000 1.002 9 V CB 0.429 32.185 31.823 -0.112 0.000 1.000 9 V HN 0.500 nan 8.190 nan 0.000 0.477 10 E N 3.762 123.965 120.200 0.006 0.000 2.292 10 E HA 0.483 4.834 4.350 0.000 0.000 0.258 10 E C -0.304 176.298 176.600 0.003 0.000 1.115 10 E CA -1.130 55.279 56.400 0.015 0.000 0.929 10 E CB 0.772 30.487 29.700 0.026 0.000 1.161 10 E HN 0.530 nan 8.360 nan 0.000 0.453 11 M N 1.691 121.294 119.600 0.006 0.000 2.184 11 M HA 0.221 4.702 4.480 0.000 0.000 0.351 11 M C -0.200 176.100 176.300 -0.001 0.000 1.395 11 M CA 0.227 55.527 55.300 0.000 0.000 1.117 11 M CB 0.393 32.996 32.600 0.005 0.000 1.708 11 M HN 0.530 nan 8.290 nan 0.000 0.468 12 G N 5.554 114.349 108.800 -0.008 0.000 2.462 12 G HA2 0.720 4.680 3.960 0.000 0.000 0.319 12 G HA3 0.720 4.680 3.960 0.000 0.000 0.319 12 G C -2.614 172.282 174.900 -0.007 0.000 1.171 12 G CA -1.140 43.955 45.100 -0.009 0.000 0.920 12 G HN 0.629 nan 8.290 nan 0.000 0.499 13 P HA 0.399 nan 4.420 nan 0.000 0.276 13 P C -2.485 174.812 177.300 -0.005 0.000 1.261 13 P CA -1.123 61.976 63.100 -0.002 0.000 0.800 13 P CB 0.093 31.793 31.700 -0.001 0.000 1.066 14 P HA 0.221 nan 4.420 nan 0.000 0.274 14 P C -0.564 176.736 177.300 -0.000 0.000 1.231 14 P CA -0.147 62.956 63.100 0.005 0.000 0.790 14 P CB 0.109 31.821 31.700 0.019 0.000 0.951 15 D N 1.703 122.100 120.400 -0.005 0.000 2.472 15 D HA 0.002 4.642 4.640 0.000 0.000 0.237 15 D C -1.360 174.938 176.300 -0.004 0.000 1.141 15 D CA -1.022 52.968 54.000 -0.017 0.000 0.875 15 D CB 0.406 41.194 40.800 -0.021 0.000 1.192 15 D HN 0.177 nan 8.370 nan 0.000 0.450 16 P HA -0.113 nan 4.420 nan 0.000 0.216 16 P C 0.710 178.020 177.300 0.017 0.000 1.150 16 P CA 1.229 64.324 63.100 -0.008 0.000 0.837 16 P CB 0.211 31.889 31.700 -0.038 0.000 0.786 17 I N -2.656 117.925 120.570 0.017 0.000 3.098 17 I HA -0.051 4.119 4.170 0.000 0.000 0.241 17 I C 1.889 178.044 176.117 0.064 0.000 1.081 17 I CA 0.246 61.580 61.300 0.057 0.000 1.487 17 I CB -0.709 37.352 38.000 0.102 0.000 1.366 17 I HN -0.225 nan 8.210 nan 0.000 0.463 18 L N 1.375 122.631 121.223 0.054 0.000 2.079 18 L HA -0.099 4.241 4.340 0.000 0.000 0.210 18 L C 2.476 179.368 176.870 0.038 0.000 1.081 18 L CA 1.984 56.852 54.840 0.047 0.000 0.752 18 L CB -1.545 40.539 42.059 0.041 0.000 0.896 18 L HN 0.297 nan 8.230 nan 0.000 0.433 19 G N -1.449 107.372 108.800 0.035 0.000 2.462 19 G HA2 -0.169 3.791 3.960 0.000 0.000 0.220 19 G HA3 -0.169 3.791 3.960 0.000 0.000 0.220 19 G C 1.602 176.539 174.900 0.061 0.000 1.121 19 G CA 0.981 46.104 45.100 0.039 0.000 0.758 19 G HN 0.318 nan 8.290 nan 0.000 0.559 20 V N 0.910 120.870 119.914 0.076 0.000 2.427 20 V HA -0.156 3.965 4.120 0.000 0.000 0.248 20 V C 3.069 179.204 176.094 0.069 0.000 1.051 20 V CA 2.212 64.581 62.300 0.115 0.000 1.048 20 V CB -0.926 30.980 31.823 0.139 0.000 0.666 20 V HN 0.363 nan 8.190 nan 0.000 0.456 21 T N -0.311 114.265 114.554 0.037 0.000 2.788 21 T HA -0.185 4.165 4.350 0.000 0.000 0.268 21 T C 1.790 176.534 174.700 0.074 0.000 1.044 21 T CA 1.565 63.684 62.100 0.031 0.000 1.139 21 T CB -0.197 68.672 68.868 0.002 0.000 0.867 21 T HN 0.601 nan 8.240 nan 0.000 0.454 22 E N 1.119 121.344 120.200 0.041 0.000 2.031 22 E HA -0.079 4.271 4.350 0.000 0.000 0.193 22 E C 2.622 179.219 176.600 -0.004 0.000 0.994 22 E CA 1.067 57.481 56.400 0.023 0.000 0.800 22 E CB -0.240 29.472 29.700 0.021 0.000 0.752 22 E HN 0.479 nan 8.360 nan 0.000 0.447 23 A N 1.097 123.919 122.820 0.003 0.000 1.902 23 A HA -0.200 4.120 4.320 0.000 0.000 0.217 23 A C 2.017 179.455 177.584 -0.244 0.000 1.181 23 A CA 1.285 53.315 52.037 -0.013 0.000 0.623 23 A CB -0.818 18.264 19.000 0.137 0.000 0.818 23 A HN 0.385 nan 8.150 nan 0.000 0.443 24 F N 0.939 120.512 119.950 -0.628 0.000 2.095 24 F HA -0.196 4.331 4.527 0.000 0.000 0.298 24 F C 2.137 177.683 175.800 -0.422 0.000 1.104 24 F CA 2.220 59.634 58.000 -0.977 0.000 1.232 24 F CB -0.199 38.370 39.000 -0.720 0.000 0.987 24 F HN 0.089 nan 8.300 nan 0.000 0.475 25 K N 0.298 120.550 120.400 -0.245 0.000 2.059 25 K HA -0.242 4.078 4.320 0.000 0.000 0.212 25 K C 2.137 178.571 176.600 -0.275 0.000 1.050 25 K CA 2.158 58.307 56.287 -0.229 0.000 0.927 25 K CB -0.405 32.071 32.500 -0.040 0.000 0.714 25 K HN 0.384 nan 8.250 nan 0.000 0.447 26 R N 0.830 121.208 120.500 -0.204 0.000 2.235 26 R HA -0.015 4.325 4.340 0.000 0.000 0.213 26 R C 0.732 176.950 176.300 -0.137 0.000 1.059 26 R CA 0.174 56.193 56.100 -0.134 0.000 0.997 26 R CB -0.119 30.141 30.300 -0.068 0.000 0.884 26 R HN 0.232 nan 8.270 nan 0.000 0.462 27 D N 0.769 121.047 120.400 -0.203 0.000 2.424 27 D HA -0.049 4.591 4.640 0.000 0.000 0.244 27 D C 0.911 177.128 176.300 -0.139 0.000 1.134 27 D CA 0.560 54.494 54.000 -0.110 0.000 0.881 27 D CB 1.431 42.211 40.800 -0.034 0.000 1.191 27 D HN 0.123 nan 8.370 nan 0.000 0.445 28 T N 0.520 115.033 114.554 -0.069 0.000 3.069 28 T HA -0.001 4.349 4.350 0.000 0.000 0.252 28 T C 0.792 175.464 174.700 -0.047 0.000 1.053 28 T CA -0.581 61.480 62.100 -0.065 0.000 0.964 28 T CB -0.004 68.839 68.868 -0.042 0.000 1.005 28 T HN 0.184 nan 8.240 nan 0.000 0.532 29 N N 2.929 121.616 118.700 -0.023 0.000 2.434 29 N HA 0.022 4.762 4.740 0.000 0.000 0.268 29 N C 1.412 176.910 175.510 -0.020 0.000 1.256 29 N CA 0.536 53.587 53.050 0.003 0.000 0.914 29 N CB 1.208 39.731 38.487 0.060 0.000 1.088 29 N HN 0.478 nan 8.380 nan 0.000 0.478 30 S N 3.188 118.870 115.700 -0.030 0.000 2.500 30 S HA -0.094 4.376 4.470 0.000 0.000 0.239 30 S C 0.797 175.364 174.600 -0.055 0.000 0.989 30 S CA 0.968 59.142 58.200 -0.043 0.000 0.951 30 S CB -0.060 63.114 63.200 -0.043 0.000 0.759 30 S HN 0.636 nan 8.310 nan 0.000 0.523 31 K N 1.588 121.946 120.400 -0.070 0.000 2.440 31 K HA 0.174 4.494 4.320 0.000 0.000 0.206 31 K C 0.058 176.651 176.600 -0.011 0.000 1.025 31 K CA -0.314 55.871 56.287 -0.170 0.000 1.135 31 K CB 0.362 32.611 32.500 -0.418 0.000 0.856 31 K HN 0.599 nan 8.250 nan 0.000 0.502 32 K N 0.983 121.449 120.400 0.109 0.000 2.319 32 K HA 0.193 4.514 4.320 0.000 0.000 0.265 32 K C -0.322 176.533 176.600 0.425 0.000 1.000 32 K CA 0.173 56.642 56.287 0.304 0.000 0.943 32 K CB 0.631 33.254 32.500 0.206 0.000 0.950 32 K HN -0.090 nan 8.250 nan 0.000 0.485 33 M N 2.101 122.027 119.600 0.543 0.000 2.393 33 M HA 0.190 4.671 4.480 0.000 0.000 0.299 33 M C -0.964 175.496 176.300 0.267 0.000 1.103 33 M CA -0.469 55.050 55.300 0.366 0.000 0.910 33 M CB 2.337 35.093 32.600 0.260 0.000 1.659 33 M HN 0.752 nan 8.290 nan 0.000 0.445 34 N N 3.838 122.398 118.700 -0.233 0.000 2.609 34 N HA 0.402 5.143 4.740 0.000 0.000 0.234 34 N C -0.705 174.679 175.510 -0.210 0.000 1.001 34 N CA -0.257 52.446 53.050 -0.578 0.000 0.926 34 N CB 0.629 38.122 38.487 -1.657 0.000 1.130 34 N HN 0.708 nan 8.380 nan 0.000 0.510 35 L N 2.759 123.977 121.223 -0.009 0.000 2.928 35 L HA 0.366 4.706 4.340 0.000 0.000 0.246 35 L C 1.666 178.597 176.870 0.101 0.000 1.239 35 L CA -0.402 54.465 54.840 0.046 0.000 1.035 35 L CB 0.360 42.464 42.059 0.076 0.000 1.360 35 L HN 0.569 nan 8.230 nan 0.000 0.529 36 G N 0.435 109.274 108.800 0.064 0.000 2.607 36 G HA2 -0.054 3.906 3.960 0.000 0.000 0.215 36 G HA3 -0.054 3.906 3.960 0.000 0.000 0.215 36 G C 0.604 175.586 174.900 0.136 0.000 1.275 36 G CA 0.324 45.483 45.100 0.098 0.000 0.842 36 G HN 0.062 nan 8.290 nan 0.000 0.555 37 V N 1.147 121.119 119.914 0.098 0.000 2.881 37 V HA 0.618 4.738 4.120 0.000 0.000 0.303 37 V C 1.083 177.315 176.094 0.230 0.000 1.070 37 V CA -0.020 62.380 62.300 0.167 0.000 1.074 37 V CB 1.189 33.069 31.823 0.094 0.000 1.012 37 V HN 0.466 nan 8.190 nan 0.000 0.482 38 G N 5.267 114.296 108.800 0.382 0.000 2.924 38 G HA2 0.528 4.488 3.960 0.000 0.000 0.273 38 G HA3 0.528 4.488 3.960 0.000 0.000 0.273 38 G C 0.021 174.972 174.900 0.085 0.000 0.734 38 G CA 0.341 45.559 45.100 0.196 0.000 2.065 38 G HN 1.480 nan 8.290 nan 0.000 0.580 39 A N 1.939 124.749 122.820 -0.017 0.000 2.343 39 A HA 0.595 4.915 4.320 0.000 0.000 0.308 39 A C -0.924 176.645 177.584 -0.026 0.000 1.092 39 A CA -0.826 51.140 52.037 -0.118 0.000 0.751 39 A CB 1.106 19.840 19.000 -0.445 0.000 1.203 39 A HN 0.528 nan 8.150 nan 0.000 0.452 40 Y N 2.996 123.321 120.300 0.042 0.000 2.511 40 Y HA 0.433 4.983 4.550 0.000 0.000 0.332 40 Y C 0.371 176.316 175.900 0.076 0.000 1.177 40 Y CA 0.736 58.892 58.100 0.093 0.000 1.422 40 Y CB 0.490 39.090 38.460 0.234 0.000 1.271 40 Y HN 0.626 nan 8.280 nan 0.000 0.550 41 R N 3.942 124.001 120.500 -0.737 0.000 2.795 41 R HA 0.222 4.562 4.340 0.000 0.000 0.275 41 R C -0.794 174.990 176.300 -0.859 0.000 0.981 41 R CA -0.911 54.876 56.100 -0.523 0.000 0.917 41 R CB 1.301 31.411 30.300 -0.317 0.000 1.202 41 R HN 0.872 nan 8.270 nan 0.000 0.469 42 D N -0.745 119.422 120.400 -0.388 0.000 2.447 42 D HA -0.019 4.622 4.640 0.000 0.000 0.265 42 D C 0.274 176.434 176.300 -0.233 0.000 1.250 42 D CA -0.375 53.429 54.000 -0.326 0.000 1.046 42 D CB 0.380 41.089 40.800 -0.151 0.000 1.095 42 D HN 0.393 nan 8.370 nan 0.000 0.555 43 D N -1.995 118.318 120.400 -0.145 0.000 2.358 43 D HA -0.016 4.624 4.640 0.000 0.000 0.241 43 D C 0.231 176.495 176.300 -0.060 0.000 1.094 43 D CA 0.356 54.303 54.000 -0.090 0.000 0.907 43 D CB -0.142 40.624 40.800 -0.057 0.000 0.893 43 D HN 0.204 nan 8.370 nan 0.000 0.528 44 N N -0.730 117.934 118.700 -0.059 0.000 2.171 44 N HA 0.131 4.871 4.740 0.000 0.000 0.212 44 N C 0.703 176.192 175.510 -0.036 0.000 1.184 44 N CA 0.617 53.648 53.050 -0.031 0.000 0.888 44 N CB 1.194 39.675 38.487 -0.009 0.000 1.038 44 N HN 0.133 nan 8.380 nan 0.000 0.517 45 G N 1.539 110.298 108.800 -0.068 0.000 2.298 45 G HA2 -0.261 3.699 3.960 0.000 0.000 0.287 45 G HA3 -0.261 3.699 3.960 0.000 0.000 0.287 45 G C -0.167 174.703 174.900 -0.050 0.000 1.075 45 G CA 0.309 45.364 45.100 -0.075 0.000 0.960 45 G HN 0.161 nan 8.290 nan 0.000 0.502 46 K N -0.092 120.280 120.400 -0.046 0.000 2.316 46 K HA 0.671 4.992 4.320 0.000 0.000 0.251 46 K C -2.425 174.187 176.600 0.020 0.000 0.934 46 K CA -2.339 53.948 56.287 0.000 0.000 0.802 46 K CB 1.959 34.476 32.500 0.029 0.000 1.171 46 K HN -0.017 nan 8.250 nan 0.000 0.426 47 P HA -0.058 nan 4.420 nan 0.000 0.265 47 P C -1.438 175.983 177.300 0.201 0.000 1.187 47 P CA 0.156 63.305 63.100 0.081 0.000 0.766 47 P CB 0.189 31.916 31.700 0.046 0.000 0.820 48 Y N 3.524 123.907 120.300 0.138 0.000 2.331 48 Y HA 0.453 5.003 4.550 0.001 0.000 0.334 48 Y C -1.135 174.900 175.900 0.225 0.000 0.960 48 Y CA -0.941 57.277 58.100 0.195 0.000 1.130 48 Y CB 1.175 39.822 38.460 0.310 0.000 1.164 48 Y HN 0.038 nan 8.280 nan 0.000 0.458 49 V N 7.783 127.607 119.914 -0.150 0.000 2.350 49 V HA 0.238 4.359 4.120 0.000 0.000 0.276 49 V C -0.239 175.559 176.094 -0.494 0.000 1.028 49 V CA -0.861 61.332 62.300 -0.179 0.000 0.860 49 V CB 0.815 32.600 31.823 -0.064 0.000 0.990 49 V HN 0.602 nan 8.190 nan 0.000 0.453 50 L N 4.725 125.703 121.223 -0.408 0.000 2.485 50 L HA 0.135 4.475 4.340 0.000 0.000 0.275 50 L C 1.856 178.621 176.870 -0.176 0.000 1.207 50 L CA 0.743 55.368 54.840 -0.359 0.000 0.855 50 L CB -0.160 41.873 42.059 -0.043 0.000 1.114 50 L HN 0.554 nan 8.230 nan 0.000 0.485 51 N N 1.313 119.944 118.700 -0.115 0.000 2.061 51 N HA -0.200 4.540 4.740 0.000 0.000 0.193 51 N C 1.803 177.312 175.510 -0.001 0.000 1.030 51 N CA 1.960 54.993 53.050 -0.027 0.000 0.856 51 N CB -0.114 38.393 38.487 0.033 0.000 1.023 51 N HN 0.941 nan 8.380 nan 0.000 0.424 52 C N -0.517 118.802 119.300 0.033 0.000 2.419 52 C HA 0.054 4.514 4.460 0.000 0.000 0.281 52 C C 2.747 177.732 174.990 -0.008 0.000 1.336 52 C CA -0.070 58.969 59.018 0.037 0.000 1.770 52 C CB -1.278 26.522 27.740 0.099 0.000 1.929 52 C HN 0.101 nan 8.230 nan 0.000 0.509 53 V N 1.356 121.257 119.914 -0.022 0.000 2.323 53 V HA -0.116 4.004 4.120 0.000 0.000 0.244 53 V C 3.101 179.170 176.094 -0.043 0.000 1.041 53 V CA 1.836 64.108 62.300 -0.046 0.000 1.025 53 V CB -0.676 31.118 31.823 -0.048 0.000 0.656 53 V HN 0.400 nan 8.190 nan 0.000 0.451 54 R N 0.743 121.219 120.500 -0.041 0.000 2.105 54 R HA -0.146 4.194 4.340 0.000 0.000 0.239 54 R C 2.182 178.468 176.300 -0.023 0.000 1.135 54 R CA 1.431 57.512 56.100 -0.031 0.000 0.967 54 R CB -0.586 29.696 30.300 -0.029 0.000 0.861 54 R HN 0.562 nan 8.270 nan 0.000 0.442 55 K N -0.192 120.197 120.400 -0.018 0.000 2.167 55 K HA 0.070 4.390 4.320 0.000 0.000 0.203 55 K C 2.050 178.637 176.600 -0.021 0.000 1.052 55 K CA 1.074 57.353 56.287 -0.013 0.000 0.956 55 K CB -0.014 32.483 32.500 -0.004 0.000 0.735 55 K HN 0.084 nan 8.250 nan 0.000 0.451 56 A N 1.889 124.690 122.820 -0.031 0.000 1.968 56 A HA -0.137 4.183 4.320 0.000 0.000 0.217 56 A C 1.853 179.412 177.584 -0.042 0.000 1.169 56 A CA 1.089 53.101 52.037 -0.042 0.000 0.638 56 A CB -0.201 18.761 19.000 -0.063 0.000 0.812 56 A HN 0.244 nan 8.150 nan 0.000 0.446 57 E N -0.081 120.095 120.200 -0.040 0.000 2.106 57 E HA -0.090 4.260 4.350 0.000 0.000 0.192 57 E C 2.200 178.783 176.600 -0.028 0.000 0.984 57 E CA 0.866 57.243 56.400 -0.037 0.000 0.806 57 E CB -0.244 29.437 29.700 -0.032 0.000 0.750 57 E HN 0.608 nan 8.360 nan 0.000 0.458 58 A N 0.897 123.703 122.820 -0.023 0.000 2.015 58 A HA -0.113 4.207 4.320 0.000 0.000 0.219 58 A C 2.069 179.643 177.584 -0.017 0.000 1.163 58 A CA 1.028 53.055 52.037 -0.017 0.000 0.646 58 A CB -0.324 18.668 19.000 -0.013 0.000 0.806 58 A HN 0.134 nan 8.150 nan 0.000 0.448 59 M N -1.064 118.524 119.600 -0.020 0.000 2.388 59 M HA 0.130 4.610 4.480 0.000 0.000 0.265 59 M C 1.841 178.129 176.300 -0.020 0.000 1.088 59 M CA 0.856 56.145 55.300 -0.018 0.000 1.134 59 M CB -0.282 32.306 32.600 -0.020 0.000 1.384 59 M HN 0.317 nan 8.290 nan 0.000 0.447 60 I N 0.522 121.077 120.570 -0.025 0.000 2.252 60 I HA -0.218 3.953 4.170 0.000 0.000 0.245 60 I C 2.735 178.838 176.117 -0.023 0.000 1.102 60 I CA 1.164 62.448 61.300 -0.028 0.000 1.385 60 I CB -0.401 37.577 38.000 -0.035 0.000 1.064 60 I HN 0.244 nan 8.210 nan 0.000 0.414 61 A N 0.733 123.540 122.820 -0.021 0.000 1.854 61 A HA -0.100 4.220 4.320 0.000 0.000 0.214 61 A C 2.566 180.141 177.584 -0.015 0.000 1.192 61 A CA 1.577 53.603 52.037 -0.018 0.000 0.611 61 A CB -0.925 18.065 19.000 -0.017 0.000 0.832 61 A HN 0.390 nan 8.150 nan 0.000 0.442 62 A N -0.312 122.499 122.820 -0.014 0.000 1.917 62 A HA -0.247 4.073 4.320 0.000 0.000 0.219 62 A C 2.121 179.698 177.584 -0.012 0.000 1.182 62 A CA 2.181 54.211 52.037 -0.011 0.000 0.633 62 A CB -0.494 18.500 19.000 -0.010 0.000 0.819 62 A HN 0.522 nan 8.150 nan 0.000 0.448 63 K N -1.526 118.866 120.400 -0.013 0.000 2.283 63 K HA -0.077 4.243 4.320 0.000 0.000 0.202 63 K C -0.135 176.456 176.600 -0.014 0.000 1.048 63 K CA 0.521 56.800 56.287 -0.013 0.000 0.948 63 K CB 0.008 32.499 32.500 -0.015 0.000 0.742 63 K HN 0.244 nan 8.250 nan 0.000 0.458 67 D N 1.337 121.723 120.400 -0.024 0.000 2.369 67 D HA 0.216 4.856 4.640 0.000 0.000 0.241 67 D C -0.358 175.922 176.300 -0.034 0.000 1.271 67 D CA -0.002 53.980 54.000 -0.030 0.000 0.942 67 D CB 0.893 41.676 40.800 -0.028 0.000 1.129 67 D HN 0.678 nan 8.370 nan 0.000 0.476 68 K N -0.615 119.757 120.400 -0.046 0.000 2.792 68 K HA 0.115 4.435 4.320 0.000 0.000 0.207 68 K C -0.490 176.067 176.600 -0.073 0.000 1.103 68 K CA -0.491 55.767 56.287 -0.049 0.000 1.048 68 K CB 0.612 33.080 32.500 -0.054 0.000 0.777 68 K HN 0.320 nan 8.250 nan 0.000 0.468 69 E N 0.384 120.545 120.200 -0.065 0.000 2.390 69 E HA -0.001 4.350 4.350 0.000 0.000 0.261 69 E C -0.168 176.435 176.600 0.007 0.000 1.076 69 E CA 0.000 56.348 56.400 -0.087 0.000 0.905 69 E CB 0.324 30.002 29.700 -0.037 0.000 0.984 69 E HN 0.016 nan 8.360 nan 0.000 0.427 70 Y N 0.777 121.077 120.300 0.000 0.000 2.805 70 Y HA -0.084 4.466 4.550 0.000 0.000 0.337 70 Y C 0.744 176.648 175.900 0.005 0.000 1.252 70 Y CA 0.180 58.283 58.100 0.005 0.000 1.515 70 Y CB -0.081 38.384 38.460 0.007 0.000 1.305 70 Y HN 0.303 nan 8.280 nan 0.000 0.600 71 L N 6.111 127.449 121.223 0.191 0.000 2.379 71 L HA 0.485 4.825 4.340 0.000 0.000 0.269 71 L C -1.973 174.941 176.870 0.072 0.000 1.084 71 L CA -2.093 52.806 54.840 0.098 0.000 0.802 71 L CB 0.576 42.678 42.059 0.071 0.000 1.175 71 L HN 0.463 nan 8.230 nan 0.000 0.448 72 P HA 0.092 nan 4.420 nan 0.000 0.270 72 P C 1.135 178.447 177.300 0.021 0.000 1.221 72 P CA 0.012 63.130 63.100 0.030 0.000 0.788 72 P CB 0.475 32.194 31.700 0.031 0.000 0.904 73 I N 0.382 120.949 120.570 -0.005 0.000 2.335 73 I HA -0.288 3.882 4.170 0.000 0.000 0.251 73 I C 1.916 178.049 176.117 0.027 0.000 1.129 73 I CA 1.976 63.265 61.300 -0.018 0.000 1.402 73 I CB -0.701 37.269 38.000 -0.050 0.000 1.069 73 I HN 0.356 nan 8.210 nan 0.000 0.424 74 A N 0.396 123.241 122.820 0.041 0.000 2.208 74 A HA 0.411 4.732 4.320 0.000 0.000 0.209 74 A C 1.209 178.862 177.584 0.114 0.000 1.161 74 A CA 0.825 52.907 52.037 0.074 0.000 0.782 74 A CB -0.478 18.554 19.000 0.052 0.000 0.816 74 A HN 0.566 nan 8.150 nan 0.000 0.477 75 G N -1.551 107.311 108.800 0.102 0.000 2.498 75 G HA2 0.150 4.110 3.960 0.000 0.000 0.651 75 G HA3 0.150 4.110 3.960 0.000 0.000 0.651 75 G C -0.595 174.368 174.900 0.105 0.000 1.284 75 G CA -0.395 44.772 45.100 0.111 0.000 0.950 75 G HN 1.161 nan 8.290 nan 0.000 0.511 76 L N 1.310 122.596 121.223 0.104 0.000 2.418 76 L HA 0.637 4.977 4.340 0.000 0.000 0.274 76 L C 1.952 178.914 176.870 0.154 0.000 1.135 76 L CA 1.383 56.284 54.840 0.101 0.000 0.870 76 L CB 0.563 42.658 42.059 0.059 0.000 1.154 76 L HN 1.889 nan 8.230 nan 0.000 0.462 77 A N 3.512 126.392 122.820 0.101 0.000 1.903 77 A HA -0.241 4.080 4.320 0.000 0.000 0.219 77 A C 1.773 179.412 177.584 0.092 0.000 1.191 77 A CA 2.153 54.242 52.037 0.086 0.000 0.638 77 A CB -0.723 18.306 19.000 0.049 0.000 0.823 77 A HN 0.894 nan 8.150 nan 0.000 0.451 78 D N -1.667 118.785 120.400 0.087 0.000 2.144 78 D HA -0.105 4.535 4.640 0.000 0.000 0.199 78 D C 1.558 177.902 176.300 0.073 0.000 0.984 78 D CA 1.395 55.436 54.000 0.069 0.000 0.834 78 D CB -0.288 40.544 40.800 0.053 0.000 0.955 78 D HN 0.537 nan 8.370 nan 0.000 0.465 79 F N 0.686 120.617 119.950 -0.031 0.000 2.128 79 F HA -0.129 4.398 4.527 0.000 0.000 0.295 79 F C 2.326 178.121 175.800 -0.009 0.000 1.100 79 F CA 1.216 59.176 58.000 -0.067 0.000 1.260 79 F CB -0.650 38.294 39.000 -0.093 0.000 1.009 79 F HN -0.184 nan 8.300 nan 0.000 0.476 80 T N 0.905 115.469 114.554 0.017 0.000 2.635 80 T HA -0.265 4.085 4.350 0.000 0.000 0.267 80 T C 2.156 176.837 174.700 -0.032 0.000 1.040 80 T CA 2.050 64.146 62.100 -0.007 0.000 1.156 80 T CB -0.343 68.622 68.868 0.162 0.000 0.863 80 T HN 0.296 nan 8.240 nan 0.000 0.430 81 R N 0.355 120.882 120.500 0.045 0.000 2.075 81 R HA 0.050 4.390 4.340 0.000 0.000 0.232 81 R C 2.533 178.871 176.300 0.063 0.000 1.126 81 R CA 1.331 57.515 56.100 0.141 0.000 0.963 81 R CB -0.447 29.941 30.300 0.146 0.000 0.858 81 R HN 0.349 nan 8.270 nan 0.000 0.435 82 A N -0.157 122.626 122.820 -0.062 0.000 2.019 82 A HA -0.113 4.208 4.320 0.000 0.000 0.219 82 A C 2.153 179.616 177.584 -0.202 0.000 1.164 82 A CA 1.753 53.714 52.037 -0.127 0.000 0.644 82 A CB -0.439 18.470 19.000 -0.152 0.000 0.805 82 A HN 0.408 nan 8.150 nan 0.000 0.449 83 S N -0.691 114.834 115.700 -0.293 0.000 2.345 83 S HA 0.066 4.537 4.470 0.000 0.000 0.219 83 S C 2.377 176.862 174.600 -0.193 0.000 1.031 83 S CA 1.031 59.083 58.200 -0.247 0.000 0.984 83 S CB -0.435 62.527 63.200 -0.396 0.000 0.874 83 S HN 0.792 nan 8.310 nan 0.000 0.451 84 A N 1.433 124.148 122.820 -0.175 0.000 1.869 84 A HA -0.250 4.071 4.320 0.000 0.000 0.218 84 A C 2.010 179.376 177.584 -0.364 0.000 1.203 84 A CA 2.101 53.987 52.037 -0.251 0.000 0.638 84 A CB -0.927 17.898 19.000 -0.292 0.000 0.831 84 A HN 0.624 nan 8.150 nan 0.000 0.450 85 E N -0.867 119.090 120.200 -0.406 0.000 2.085 85 E HA -0.219 4.131 4.350 0.000 0.000 0.194 85 E C 1.950 178.286 176.600 -0.441 0.000 0.994 85 E CA 1.437 57.396 56.400 -0.736 0.000 0.801 85 E CB -0.198 29.113 29.700 -0.649 0.000 0.743 85 E HN 0.489 nan 8.360 nan 0.000 0.453 86 L N 0.537 121.606 121.223 -0.257 0.000 2.083 86 L HA -0.112 4.228 4.340 0.000 0.000 0.209 86 L C 2.146 178.919 176.870 -0.162 0.000 1.083 86 L CA 2.104 56.861 54.840 -0.138 0.000 0.752 86 L CB -0.506 41.536 42.059 -0.028 0.000 0.899 86 L HN 0.127 nan 8.230 nan 0.000 0.433 87 A N -0.807 121.890 122.820 -0.205 0.000 1.840 87 A HA -0.095 4.225 4.320 0.000 0.000 0.214 87 A C 2.070 179.505 177.584 -0.248 0.000 1.198 87 A CA 1.808 53.717 52.037 -0.214 0.000 0.608 87 A CB -0.847 18.021 19.000 -0.219 0.000 0.839 87 A HN 0.383 nan 8.150 nan 0.000 0.443 88 L N -1.301 119.744 121.223 -0.296 0.000 2.072 88 L HA 0.263 4.603 4.340 0.000 0.000 0.205 88 L C 1.358 178.054 176.870 -0.289 0.000 1.079 88 L CA 1.445 56.109 54.840 -0.293 0.000 0.752 88 L CB -1.332 40.547 42.059 -0.299 0.000 0.906 88 L HN 0.785 nan 8.230 nan 0.000 0.436 89 G N -0.732 107.853 108.800 -0.360 0.000 2.697 89 G HA2 -0.121 3.839 3.960 0.000 0.000 0.686 89 G HA3 -0.121 3.839 3.960 0.000 0.000 0.686 89 G C 0.480 175.153 174.900 -0.378 0.000 1.179 89 G CA -0.020 44.911 45.100 -0.281 0.000 0.765 89 G HN 0.361 nan 8.290 nan 0.000 0.649 90 E N 0.530 120.550 120.200 -0.300 0.000 2.208 90 E HA -0.127 4.223 4.350 0.000 0.000 0.193 90 E C 1.950 178.527 176.600 -0.037 0.000 0.988 90 E CA 1.347 57.598 56.400 -0.247 0.000 0.828 90 E CB -0.179 29.444 29.700 -0.128 0.000 0.763 90 E HN 0.699 nan 8.360 nan 0.000 0.478 91 N N 1.262 119.937 118.700 -0.042 0.000 2.188 91 N HA -0.160 4.580 4.740 0.000 0.000 0.184 91 N C 0.785 176.311 175.510 0.027 0.000 1.018 91 N CA 0.802 53.854 53.050 0.003 0.000 0.858 91 N CB -0.199 38.280 38.487 -0.013 0.000 0.989 91 N HN 0.028 nan 8.380 nan 0.000 0.426 92 S N 0.144 115.848 115.700 0.007 0.000 2.715 92 S HA -0.163 4.307 4.470 0.000 0.000 0.318 92 S C 1.143 175.788 174.600 0.075 0.000 1.242 92 S CA -0.163 58.048 58.200 0.018 0.000 1.044 92 S CB 0.223 63.411 63.200 -0.019 0.000 0.760 92 S HN 0.482 nan 8.310 nan 0.000 0.501 93 E N 4.575 124.798 120.200 0.039 0.000 2.107 93 E HA -0.094 4.256 4.350 0.000 0.000 0.191 93 E C 2.116 178.748 176.600 0.054 0.000 0.982 93 E CA 1.193 57.617 56.400 0.040 0.000 0.809 93 E CB -0.506 29.203 29.700 0.015 0.000 0.756 93 E HN 0.791 nan 8.360 nan 0.000 0.459 94 A N 0.913 123.763 122.820 0.051 0.000 1.892 94 A HA -0.216 4.104 4.320 0.000 0.000 0.218 94 A C 2.126 179.794 177.584 0.141 0.000 1.188 94 A CA 1.721 53.800 52.037 0.069 0.000 0.631 94 A CB -1.072 17.946 19.000 0.030 0.000 0.822 94 A HN 0.461 nan 8.150 nan 0.000 0.447 95 F N 0.113 120.034 119.950 -0.048 0.000 2.128 95 F HA -0.020 4.507 4.527 0.000 0.000 0.295 95 F C 2.005 177.849 175.800 0.074 0.000 1.100 95 F CA 1.978 59.936 58.000 -0.070 0.000 1.260 95 F CB -0.053 38.809 39.000 -0.230 0.000 1.009 95 F HN 0.025 nan 8.300 nan 0.000 0.476 96 K N 0.555 121.004 120.400 0.082 0.000 2.209 96 K HA -0.089 4.231 4.320 0.000 0.000 0.204 96 K C 2.196 178.762 176.600 -0.057 0.000 1.048 96 K CA 1.388 57.673 56.287 -0.004 0.000 0.940 96 K CB -0.664 31.882 32.500 0.077 0.000 0.729 96 K HN 0.411 nan 8.250 nan 0.000 0.451 97 S N -1.575 114.113 115.700 -0.021 0.000 2.558 97 S HA 0.143 4.614 4.470 0.000 0.000 0.217 97 S C 1.381 175.949 174.600 -0.055 0.000 0.975 97 S CA 0.314 58.497 58.200 -0.029 0.000 0.912 97 S CB 0.041 63.237 63.200 -0.006 0.000 0.776 97 S HN 0.327 nan 8.310 nan 0.000 0.526 98 G N 2.360 111.129 108.800 -0.053 0.000 2.179 98 G HA2 -0.325 3.635 3.960 0.000 0.000 0.257 98 G HA3 -0.325 3.635 3.960 0.000 0.000 0.257 98 G C 0.390 175.196 174.900 -0.157 0.000 1.010 98 G CA 0.229 45.237 45.100 -0.153 0.000 0.736 98 G HN 0.649 nan 8.290 nan 0.000 0.513 99 R N -0.425 120.082 120.500 0.013 0.000 2.823 99 R HA 0.420 4.760 4.340 0.000 0.000 0.250 99 R C 0.488 176.824 176.300 0.060 0.000 1.332 99 R CA 0.485 56.587 56.100 0.004 0.000 1.259 99 R CB -0.403 29.914 30.300 0.028 0.000 1.225 99 R HN 0.756 nan 8.270 nan 0.000 0.545 100 Y N -3.784 116.464 120.300 -0.085 0.000 2.605 100 Y HA 0.724 5.275 4.550 0.000 0.000 0.343 100 Y C -0.983 174.856 175.900 -0.101 0.000 1.036 100 Y CA -2.051 55.994 58.100 -0.091 0.000 1.065 100 Y CB 1.374 39.792 38.460 -0.070 0.000 1.288 100 Y HN -0.231 nan 8.280 nan 0.000 0.481 101 V N 1.714 121.577 119.914 -0.085 0.000 2.612 101 V HA 0.652 4.772 4.120 0.000 0.000 0.301 101 V C -1.456 174.621 176.094 -0.028 0.000 1.059 101 V CA -0.099 62.116 62.300 -0.141 0.000 0.886 101 V CB 1.678 33.402 31.823 -0.165 0.000 1.007 101 V HN 1.032 nan 8.190 nan 0.000 0.426 102 T N 5.893 120.478 114.554 0.053 0.000 2.812 102 T HA 0.634 4.984 4.350 0.000 0.000 0.282 102 T C -0.949 173.805 174.700 0.090 0.000 0.990 102 T CA -0.413 61.737 62.100 0.083 0.000 0.960 102 T CB 1.657 70.616 68.868 0.153 0.000 0.948 102 T HN 0.542 nan 8.240 nan 0.000 0.438 103 V N 3.572 123.565 119.914 0.131 0.000 2.531 103 V HA 0.389 4.509 4.120 0.000 0.000 0.301 103 V C -0.023 176.227 176.094 0.260 0.000 1.034 103 V CA -0.860 61.547 62.300 0.178 0.000 0.865 103 V CB 1.907 33.837 31.823 0.179 0.000 0.995 103 V HN 0.927 nan 8.190 nan 0.000 0.424 104 Q N 3.299 123.274 119.800 0.291 0.000 2.300 104 Q HA 0.457 4.797 4.340 0.000 0.000 0.280 104 Q C 0.088 176.247 176.000 0.266 0.000 1.033 104 Q CA 0.528 56.547 55.803 0.360 0.000 0.903 104 Q CB 0.998 29.891 28.738 0.259 0.000 1.195 104 Q HN 0.905 nan 8.270 nan 0.000 0.386 105 G N 2.935 111.880 108.800 0.242 0.000 2.714 105 G HA2 0.483 4.443 3.960 0.000 0.000 0.292 105 G HA3 0.483 4.443 3.960 0.000 0.000 0.292 105 G C -0.690 174.228 174.900 0.030 0.000 1.308 105 G CA -0.966 44.235 45.100 0.169 0.000 0.964 105 G HN 0.749 nan 8.290 nan 0.000 0.484 106 I N 2.005 122.524 120.570 -0.085 0.000 2.270 106 I HA 0.213 4.383 4.170 0.000 0.000 0.294 106 I C 0.930 177.020 176.117 -0.044 0.000 1.164 106 I CA 0.461 61.669 61.300 -0.152 0.000 1.680 106 I CB -0.846 36.962 38.000 -0.320 0.000 1.494 106 I HN 0.538 nan 8.210 nan 0.000 0.767 107 S N 2.507 118.212 115.700 0.008 0.000 3.740 107 S HA -0.184 4.287 4.470 0.000 0.000 0.637 107 S C 1.494 176.128 174.600 0.057 0.000 2.126 107 S CA 0.442 58.666 58.200 0.041 0.000 2.309 107 S CB -1.061 62.146 63.200 0.012 0.000 0.330 107 S HN 0.788 nan 8.310 nan 0.000 1.786 108 G N 0.148 108.959 108.800 0.019 0.000 2.459 108 G HA2 -0.159 3.801 3.960 0.000 0.000 0.217 108 G HA3 -0.159 3.801 3.960 0.000 0.000 0.217 108 G C 1.433 176.376 174.900 0.071 0.000 1.183 108 G CA 1.957 47.068 45.100 0.017 0.000 0.776 108 G HN 0.915 nan 8.290 nan 0.000 0.552 109 T N 1.148 115.752 114.554 0.084 0.000 2.607 109 T HA -0.132 4.218 4.350 0.000 0.000 0.267 109 T C 2.483 177.218 174.700 0.058 0.000 1.049 109 T CA 1.773 63.947 62.100 0.123 0.000 1.162 109 T CB -0.900 68.055 68.868 0.146 0.000 0.863 109 T HN 0.380 nan 8.240 nan 0.000 0.424 110 G N 0.963 109.783 108.800 0.033 0.000 2.440 110 G HA2 -0.209 3.751 3.960 0.000 0.000 0.218 110 G HA3 -0.209 3.751 3.960 0.000 0.000 0.218 110 G C 1.903 176.835 174.900 0.054 0.000 1.154 110 G CA 1.200 46.309 45.100 0.016 0.000 0.767 110 G HN 0.523 nan 8.290 nan 0.000 0.552 111 S N 0.314 116.072 115.700 0.098 0.000 2.355 111 S HA -0.070 4.401 4.470 0.000 0.000 0.222 111 S C 2.173 176.817 174.600 0.073 0.000 1.031 111 S CA 0.837 59.131 58.200 0.157 0.000 0.993 111 S CB -0.324 63.036 63.200 0.267 0.000 0.859 111 S HN 0.171 nan 8.310 nan 0.000 0.453 112 L N 1.864 123.158 121.223 0.118 0.000 2.042 112 L HA -0.060 4.281 4.340 0.000 0.000 0.210 112 L C 2.387 179.191 176.870 -0.110 0.000 1.076 112 L CA 1.711 56.600 54.840 0.082 0.000 0.749 112 L CB -0.761 41.343 42.059 0.075 0.000 0.893 112 L HN 0.137 nan 8.230 nan 0.000 0.432 113 R N -1.109 119.327 120.500 -0.107 0.000 2.062 113 R HA -0.059 4.282 4.340 0.000 0.000 0.229 113 R C 2.148 178.377 176.300 -0.118 0.000 1.128 113 R CA 1.671 57.690 56.100 -0.135 0.000 0.960 113 R CB -0.892 29.364 30.300 -0.074 0.000 0.855 113 R HN 0.204 nan 8.270 nan 0.000 0.432 114 V N 0.379 120.226 119.914 -0.112 0.000 2.392 114 V HA -0.181 3.940 4.120 0.000 0.000 0.249 114 V C 2.209 178.112 176.094 -0.319 0.000 1.059 114 V CA 2.132 64.351 62.300 -0.134 0.000 1.051 114 V CB -1.047 30.741 31.823 -0.058 0.000 0.658 114 V HN 0.653 nan 8.190 nan 0.000 0.455 115 G N -0.698 107.699 108.800 -0.672 0.000 2.402 115 G HA2 -0.139 3.821 3.960 0.000 0.000 0.216 115 G HA3 -0.139 3.821 3.960 0.000 0.000 0.216 115 G C 1.706 176.603 174.900 -0.005 0.000 1.162 115 G CA 0.894 45.458 45.100 -0.893 0.000 0.777 115 G HN 0.614 nan 8.290 nan 0.000 0.539 116 A N 0.919 123.757 122.820 0.030 0.000 1.968 116 A HA 0.034 4.354 4.320 0.000 0.000 0.217 116 A C 2.188 179.850 177.584 0.129 0.000 1.169 116 A CA 1.637 53.756 52.037 0.137 0.000 0.638 116 A CB -0.259 18.603 19.000 -0.230 0.000 0.812 116 A HN 0.332 nan 8.150 nan 0.000 0.446 117 N N -1.071 117.666 118.700 0.061 0.000 2.300 117 N HA -0.036 4.704 4.740 0.000 0.000 0.179 117 N C 1.239 176.831 175.510 0.137 0.000 1.016 117 N CA 1.012 54.105 53.050 0.070 0.000 0.876 117 N CB -0.480 38.031 38.487 0.039 0.000 0.979 117 N HN 0.528 nan 8.380 nan 0.000 0.432 118 F N 1.466 121.454 119.950 0.064 0.000 2.113 118 F HA 0.016 4.543 4.527 0.000 0.000 0.297 118 F C 1.855 177.814 175.800 0.265 0.000 1.103 118 F CA 1.081 59.205 58.000 0.207 0.000 1.248 118 F CB -0.364 38.769 39.000 0.222 0.000 0.999 118 F HN -0.073 nan 8.300 nan 0.000 0.475 119 L N 0.103 121.475 121.223 0.248 0.000 1.989 119 L HA -0.254 4.086 4.340 0.000 0.000 0.211 119 L C 2.702 179.654 176.870 0.135 0.000 1.071 119 L CA 1.761 56.734 54.840 0.221 0.000 0.749 119 L CB -1.007 41.247 42.059 0.325 0.000 0.890 119 L HN 0.266 nan 8.230 nan 0.000 0.431 120 Q N 0.659 120.520 119.800 0.102 0.000 2.135 120 Q HA -0.263 4.077 4.340 0.000 0.000 0.204 120 Q C 2.235 178.175 176.000 -0.099 0.000 0.981 120 Q CA 1.842 57.667 55.803 0.038 0.000 0.856 120 Q CB -0.105 28.656 28.738 0.038 0.000 0.902 120 Q HN 0.411 nan 8.270 nan 0.000 0.425 121 R N -1.477 118.888 120.500 -0.226 0.000 2.055 121 R HA -0.047 4.293 4.340 0.000 0.000 0.226 121 R C 1.699 177.493 176.300 -0.842 0.000 1.135 121 R CA 1.418 57.175 56.100 -0.572 0.000 0.959 121 R CB 0.000 29.860 30.300 -0.734 0.000 0.854 121 R HN 0.219 nan 8.270 nan 0.000 0.431 122 F N -1.611 118.162 119.950 -0.294 0.000 2.720 122 F HA 0.206 4.733 4.527 0.000 0.000 0.301 122 F C 0.247 175.951 175.800 -0.160 0.000 1.103 122 F CA -0.567 57.246 58.000 -0.311 0.000 1.291 122 F CB 0.266 38.942 39.000 -0.539 0.000 1.086 122 F HN -0.115 nan 8.300 nan 0.000 0.592 123 F N 3.904 123.815 119.950 -0.066 0.000 2.566 123 F HA 0.173 4.700 4.527 0.000 0.000 0.349 123 F C 1.621 177.377 175.800 -0.074 0.000 1.245 123 F CA -1.034 56.987 58.000 0.035 0.000 1.169 123 F CB -0.027 39.059 39.000 0.144 0.000 1.470 123 F HN 0.012 nan 8.300 nan 0.000 0.634 124 K N 2.151 122.205 120.400 -0.576 0.000 2.525 124 K HA -0.057 4.263 4.320 0.000 0.000 0.192 124 K C 0.522 176.595 176.600 -0.879 0.000 1.029 124 K CA 1.015 56.876 56.287 -0.710 0.000 1.029 124 K CB -0.337 31.718 32.500 -0.742 0.000 0.814 124 K HN 0.446 nan 8.250 nan 0.000 0.503 125 F N 0.662 120.213 119.950 -0.665 0.000 2.754 125 F HA 0.229 4.756 4.527 0.000 0.000 0.297 125 F C 0.981 176.689 175.800 -0.153 0.000 1.122 125 F CA -0.364 57.357 58.000 -0.465 0.000 1.400 125 F CB 0.612 39.252 39.000 -0.600 0.000 1.117 125 F HN 0.120 nan 8.300 nan 0.000 0.587 134 Y N 4.823 125.069 120.300 -0.090 0.000 2.341 134 Y HA 0.712 5.262 4.550 0.000 0.000 0.340 134 Y C 0.313 176.269 175.900 0.093 0.000 0.997 134 Y CA -0.447 57.687 58.100 0.057 0.000 1.149 134 Y CB 1.345 39.909 38.460 0.173 0.000 1.171 134 Y HN 0.471 nan 8.280 nan 0.000 0.494 135 L N 6.393 127.650 121.223 0.056 0.000 2.334 135 L HA 0.594 4.934 4.340 0.000 0.000 0.272 135 L C -2.347 174.268 176.870 -0.425 0.000 1.020 135 L CA -2.413 52.372 54.840 -0.090 0.000 0.812 135 L CB 1.667 43.673 42.059 -0.088 0.000 1.264 135 L HN 0.366 nan 8.230 nan 0.000 0.439 136 P HA 0.183 nan 4.420 nan 0.000 0.274 136 P C -1.451 175.639 177.300 -0.349 0.000 1.256 136 P CA -0.524 62.011 63.100 -0.942 0.000 0.795 136 P CB 0.487 31.734 31.700 -0.755 0.000 1.038 137 K N 1.561 121.844 120.400 -0.194 0.000 2.521 137 K HA 0.411 4.731 4.320 0.000 0.000 0.248 137 K C -2.417 174.255 176.600 0.121 0.000 0.978 137 K CA -1.716 54.566 56.287 -0.008 0.000 0.947 137 K CB 1.486 33.999 32.500 0.021 0.000 1.165 137 K HN 0.381 nan 8.250 nan 0.000 0.445 138 P HA 0.250 nan 4.420 nan 0.000 0.281 138 P C -0.564 176.742 177.300 0.010 0.000 1.281 138 P CA -0.571 62.549 63.100 0.032 0.000 0.811 138 P CB 1.638 33.345 31.700 0.010 0.000 1.154 139 S N -1.345 114.361 115.700 0.010 0.000 2.697 139 S HA 0.499 4.970 4.470 0.000 0.000 0.289 139 S C -1.694 172.990 174.600 0.141 0.000 1.149 139 S CA -0.683 57.578 58.200 0.102 0.000 0.850 139 S CB 0.313 63.668 63.200 0.259 0.000 1.151 139 S HN 0.465 nan 8.310 nan 0.000 0.491 140 W N 2.732 124.072 121.300 0.067 0.000 2.251 140 W HA 0.431 5.091 4.660 0.000 0.000 0.327 140 W C 1.266 177.697 176.519 -0.146 0.000 1.361 140 W CA 0.072 57.331 57.345 -0.143 0.000 1.234 140 W CB -0.102 29.196 29.460 -0.270 0.000 1.212 140 W HN 0.834 nan 8.180 nan 0.000 0.557 141 G N 4.000 112.579 108.800 -0.367 0.000 2.547 141 G HA2 -0.451 3.509 3.960 0.000 0.000 0.221 141 G HA3 -0.451 3.509 3.960 0.000 0.000 0.221 141 G C 1.398 175.920 174.900 -0.630 0.000 1.140 141 G CA 1.456 46.296 45.100 -0.433 0.000 0.760 141 G HN 0.594 nan 8.290 nan 0.000 0.583 142 N N 0.112 118.031 118.700 -1.302 0.000 2.459 142 N HA -0.018 4.722 4.740 0.000 0.000 0.181 142 N C 1.778 176.868 175.510 -0.700 0.000 1.046 142 N CA 0.671 53.025 53.050 -1.160 0.000 0.904 142 N CB -0.365 37.154 38.487 -1.614 0.000 0.964 142 N HN 0.637 nan 8.380 nan 0.000 0.444 143 H N -1.374 117.451 119.070 -0.408 0.000 2.352 143 H HA -0.084 4.472 4.556 0.000 0.000 0.299 143 H C 1.718 177.088 175.328 0.071 0.000 1.097 143 H CA 1.899 57.940 56.048 -0.012 0.000 1.311 143 H CB -0.058 29.806 29.762 0.171 0.000 1.377 143 H HN 0.163 nan 8.280 nan 0.000 0.504 144 T N 1.482 116.086 114.554 0.082 0.000 2.569 144 T HA -0.132 4.218 4.350 0.000 0.000 0.263 144 T C -0.534 174.188 174.700 0.037 0.000 1.074 144 T CA 1.937 64.073 62.100 0.059 0.000 1.176 144 T CB -1.036 67.826 68.868 -0.010 0.000 0.863 144 T HN 0.424 nan 8.240 nan 0.000 0.410 145 P HA 0.048 nan 4.420 nan 0.000 0.220 145 P C 1.556 178.817 177.300 -0.065 0.000 1.148 145 P CA 0.975 64.040 63.100 -0.059 0.000 0.803 145 P CB -0.272 31.368 31.700 -0.100 0.000 0.782 146 I N -1.599 118.904 120.570 -0.111 0.000 2.226 146 I HA -0.244 3.926 4.170 0.000 0.000 0.245 146 I C 2.323 178.299 176.117 -0.234 0.000 1.100 146 I CA 1.592 62.771 61.300 -0.201 0.000 1.374 146 I CB -0.595 37.211 38.000 -0.323 0.000 1.057 146 I HN -0.181 nan 8.210 nan 0.000 0.413 147 F N 0.106 120.048 119.950 -0.013 0.000 2.234 147 F HA -0.038 4.490 4.527 0.001 0.000 0.296 147 F C 2.666 178.466 175.800 -0.001 0.000 1.089 147 F CA 1.027 59.026 58.000 -0.000 0.000 1.343 147 F CB -0.448 38.548 39.000 -0.006 0.000 1.040 147 F HN -0.147 nan 8.300 nan 0.000 0.498 148 R N 0.415 121.007 120.500 0.152 0.000 2.075 148 R HA -0.144 4.196 4.340 0.000 0.000 0.232 148 R C 1.530 177.856 176.300 0.044 0.000 1.126 148 R CA 1.772 57.920 56.100 0.080 0.000 0.963 148 R CB -0.351 29.976 30.300 0.044 0.000 0.858 148 R HN 0.155 nan 8.270 nan 0.000 0.435 149 D N -0.031 120.379 120.400 0.016 0.000 2.183 149 D HA -0.057 4.583 4.640 0.000 0.000 0.203 149 D C 1.505 177.807 176.300 0.003 0.000 0.969 149 D CA 1.208 55.207 54.000 -0.002 0.000 0.842 149 D CB -0.040 40.745 40.800 -0.026 0.000 0.957 149 D HN 0.288 nan 8.370 nan 0.000 0.484 150 A N -0.293 122.531 122.820 0.007 0.000 2.119 150 A HA 0.304 4.624 4.320 0.000 0.000 0.217 150 A C 1.739 179.350 177.584 0.045 0.000 1.153 150 A CA 1.411 53.458 52.037 0.016 0.000 0.692 150 A CB -0.288 18.713 19.000 0.003 0.000 0.799 150 A HN 0.293 nan 8.150 nan 0.000 0.458 151 G N -1.717 107.118 108.800 0.059 0.000 2.141 151 G HA2 -0.146 3.814 3.960 0.000 0.000 0.195 151 G HA3 -0.146 3.814 3.960 0.000 0.000 0.195 151 G C -0.059 174.891 174.900 0.083 0.000 1.012 151 G CA 0.203 45.337 45.100 0.058 0.000 0.696 151 G HN 0.427 nan 8.290 nan 0.000 0.508 155 L N 1.912 123.082 121.223 -0.087 0.000 2.334 155 L HA 0.585 4.926 4.340 0.000 0.000 0.276 155 L C -0.068 176.658 176.870 -0.241 0.000 1.014 155 L CA -0.406 54.341 54.840 -0.155 0.000 0.815 155 L CB 1.683 43.693 42.059 -0.082 0.000 1.268 155 L HN 0.617 nan 8.230 nan 0.000 0.428 156 Q N 1.281 120.842 119.800 -0.398 0.000 2.605 156 Q HA 0.865 5.205 4.340 0.000 0.000 0.296 156 Q C -1.187 174.607 176.000 -0.343 0.000 1.056 156 Q CA -0.818 54.648 55.803 -0.561 0.000 0.778 156 Q CB 2.878 30.787 28.738 -1.382 0.000 1.497 156 Q HN 0.692 nan 8.270 nan 0.000 0.443 157 A N 0.567 123.289 122.820 -0.162 0.000 2.498 157 A HA 0.780 5.100 4.320 0.000 0.000 0.298 157 A C -1.851 175.875 177.584 0.237 0.000 1.075 157 A CA -0.631 51.412 52.037 0.009 0.000 0.714 157 A CB 1.262 20.245 19.000 -0.027 0.000 1.299 157 A HN 0.643 nan 8.150 nan 0.000 0.407 158 Y N -0.434 119.968 120.300 0.171 0.000 2.462 158 Y HA 0.793 5.343 4.550 0.000 0.000 0.346 158 Y C -0.009 175.975 175.900 0.141 0.000 0.976 158 Y CA -1.202 57.000 58.100 0.170 0.000 1.044 158 Y CB 1.115 39.679 38.460 0.172 0.000 1.230 158 Y HN 0.694 nan 8.280 nan 0.000 0.455 159 R N 2.078 122.720 120.500 0.237 0.000 2.623 159 R HA 0.097 4.438 4.340 0.000 0.000 0.271 159 R C -0.851 175.588 176.300 0.232 0.000 1.043 159 R CA 0.408 56.603 56.100 0.159 0.000 1.083 159 R CB 0.337 30.702 30.300 0.109 0.000 0.974 159 R HN 0.943 nan 8.270 nan 0.000 0.436 160 Y N 1.822 122.130 120.300 0.014 0.000 3.280 160 Y HA 0.134 4.684 4.550 0.000 0.000 0.195 160 Y C -0.660 175.272 175.900 0.054 0.000 0.916 160 Y CA -0.084 58.016 58.100 0.001 0.000 1.655 160 Y CB 0.202 38.567 38.460 -0.158 0.000 1.472 160 Y HN 0.525 nan 8.280 nan 0.000 0.384 161 Y N 2.302 122.622 120.300 0.033 0.000 2.310 161 Y HA 0.399 4.949 4.550 0.000 0.000 0.326 161 Y C -0.983 174.924 175.900 0.013 0.000 1.151 161 Y CA -0.929 57.167 58.100 -0.006 0.000 1.195 161 Y CB 1.157 39.694 38.460 0.127 0.000 1.210 161 Y HN 0.250 nan 8.280 nan 0.000 0.483 162 D N 7.294 127.433 120.400 -0.435 0.000 2.454 162 D HA 0.344 4.984 4.640 0.000 0.000 0.247 162 D C -2.074 173.801 176.300 -0.708 0.000 1.129 162 D CA -2.168 51.597 54.000 -0.391 0.000 0.877 162 D CB 1.509 42.160 40.800 -0.249 0.000 1.082 162 D HN 0.269 nan 8.370 nan 0.000 0.537 163 P HA -0.114 nan 4.420 nan 0.000 0.226 163 P C 0.701 177.861 177.300 -0.234 0.000 1.153 163 P CA 0.714 63.639 63.100 -0.291 0.000 0.777 163 P CB 0.438 32.147 31.700 0.014 0.000 0.794 164 K N -0.650 119.628 120.400 -0.204 0.000 2.062 164 K HA 0.010 4.330 4.320 0.000 0.000 0.205 164 K C 1.849 178.344 176.600 -0.175 0.000 1.051 164 K CA 1.376 57.570 56.287 -0.155 0.000 0.941 164 K CB -0.464 31.969 32.500 -0.113 0.000 0.719 164 K HN 0.019 nan 8.250 nan 0.000 0.440 165 T N -0.509 113.917 114.554 -0.212 0.000 3.054 165 T HA 0.074 4.424 4.350 0.000 0.000 0.255 165 T C -0.094 174.477 174.700 -0.216 0.000 1.035 165 T CA -0.044 61.945 62.100 -0.184 0.000 0.941 165 T CB -0.191 68.570 68.868 -0.178 0.000 1.026 165 T HN 0.236 nan 8.240 nan 0.000 0.533 166 C N 3.492 122.589 119.300 -0.337 0.000 4.300 166 C HA -0.100 4.361 4.460 0.000 0.000 0.304 166 C C 0.856 175.748 174.990 -0.164 0.000 1.367 166 C CA 0.394 59.233 59.018 -0.297 0.000 2.032 166 C CB -2.956 24.725 27.740 -0.098 0.000 1.285 166 C HN 0.767 nan 8.230 nan 0.000 0.737 167 S N -2.117 113.368 115.700 -0.359 0.000 2.672 167 S HA 0.734 5.204 4.470 0.000 0.000 0.271 167 S C -0.825 173.637 174.600 -0.230 0.000 1.171 167 S CA -1.170 56.939 58.200 -0.152 0.000 0.817 167 S CB 0.858 63.999 63.200 -0.098 0.000 1.150 167 S HN 0.440 nan 8.310 nan 0.000 0.478 168 L N 2.260 123.369 121.223 -0.191 0.000 2.559 168 L HA 0.225 4.565 4.340 0.000 0.000 0.274 168 L C -0.067 176.690 176.870 -0.189 0.000 1.205 168 L CA 0.617 55.270 54.840 -0.311 0.000 0.907 168 L CB 0.043 41.916 42.059 -0.309 0.000 1.153 168 L HN 0.774 nan 8.230 nan 0.000 0.490 169 D N 3.785 124.083 120.400 -0.171 0.000 2.522 169 D HA -0.041 4.599 4.640 0.000 0.000 0.218 169 D C 0.865 177.164 176.300 -0.003 0.000 1.149 169 D CA -0.038 53.921 54.000 -0.068 0.000 0.981 169 D CB 0.093 40.861 40.800 -0.054 0.000 1.041 169 D HN 0.425 nan 8.370 nan 0.000 0.518 170 F N 1.914 121.783 119.950 -0.134 0.000 2.134 170 F HA -0.156 4.371 4.527 0.000 0.000 0.299 170 F C 2.151 177.919 175.800 -0.053 0.000 1.097 170 F CA 1.265 59.203 58.000 -0.102 0.000 1.264 170 F CB -0.181 38.756 39.000 -0.105 0.000 1.001 170 F HN 0.240 nan 8.300 nan 0.000 0.479 171 T N -0.808 113.728 114.554 -0.029 0.000 2.867 171 T HA -0.069 4.281 4.350 0.000 0.000 0.268 171 T C 2.133 176.770 174.700 -0.105 0.000 1.057 171 T CA 1.231 63.278 62.100 -0.089 0.000 1.136 171 T CB -0.868 67.988 68.868 -0.020 0.000 0.874 171 T HN 0.421 nan 8.240 nan 0.000 0.466 172 G N 0.787 109.547 108.800 -0.067 0.000 2.408 172 G HA2 0.120 4.080 3.960 0.000 0.000 0.215 172 G HA3 0.120 4.080 3.960 0.000 0.000 0.215 172 G C 1.790 176.673 174.900 -0.028 0.000 1.156 172 G CA 0.690 45.771 45.100 -0.032 0.000 0.793 172 G HN 0.538 nan 8.290 nan 0.000 0.535 173 A N 0.865 123.651 122.820 -0.058 0.000 1.873 173 A HA 0.055 4.375 4.320 0.000 0.000 0.215 173 A C 2.408 179.898 177.584 -0.156 0.000 1.186 173 A CA 1.773 53.803 52.037 -0.011 0.000 0.616 173 A CB -0.328 18.682 19.000 0.015 0.000 0.823 173 A HN 0.272 nan 8.150 nan 0.000 0.442 174 M N -0.026 119.371 119.600 -0.338 0.000 2.159 174 M HA -0.124 4.356 4.480 0.000 0.000 0.263 174 M C 1.869 178.061 176.300 -0.179 0.000 1.063 174 M CA 1.350 56.446 55.300 -0.341 0.000 1.110 174 M CB -1.449 30.879 32.600 -0.453 0.000 1.374 174 M HN 0.543 nan 8.290 nan 0.000 0.411 175 E N 0.170 120.294 120.200 -0.127 0.000 2.047 175 E HA -0.179 4.171 4.350 0.000 0.000 0.191 175 E C 1.628 178.202 176.600 -0.043 0.000 0.987 175 E CA 1.055 57.414 56.400 -0.069 0.000 0.799 175 E CB -0.115 29.562 29.700 -0.039 0.000 0.752 175 E HN 0.453 nan 8.360 nan 0.000 0.449 176 D N 1.003 121.395 120.400 -0.014 0.000 2.097 176 D HA -0.113 4.527 4.640 0.000 0.000 0.195 176 D C 2.044 178.321 176.300 -0.039 0.000 0.989 176 D CA 0.858 54.878 54.000 0.033 0.000 0.827 176 D CB -0.180 40.702 40.800 0.137 0.000 0.966 176 D HN 0.155 nan 8.370 nan 0.000 0.456 177 I N 1.002 121.509 120.570 -0.106 0.000 2.315 177 I HA -0.231 3.939 4.170 0.000 0.000 0.248 177 I C 2.356 178.377 176.117 -0.159 0.000 1.117 177 I CA 1.105 62.286 61.300 -0.199 0.000 1.404 177 I CB -0.347 37.499 38.000 -0.256 0.000 1.071 177 I HN 0.000 nan 8.210 nan 0.000 0.419 178 S N 0.958 116.586 115.700 -0.119 0.000 2.474 178 S HA -0.126 4.345 4.470 0.000 0.000 0.235 178 S C 1.612 176.168 174.600 -0.074 0.000 0.997 178 S CA 0.762 58.907 58.200 -0.091 0.000 0.949 178 S CB -0.283 62.870 63.200 -0.078 0.000 0.766 178 S HN 0.492 nan 8.310 nan 0.000 0.517 179 K N 0.190 120.546 120.400 -0.072 0.000 2.358 179 K HA 0.399 4.719 4.320 0.000 0.000 0.200 179 K C -0.271 176.286 176.600 -0.073 0.000 1.030 179 K CA -0.230 56.028 56.287 -0.048 0.000 1.097 179 K CB 0.271 32.763 32.500 -0.013 0.000 0.862 179 K HN 0.375 nan 8.250 nan 0.000 0.534 180 I N 3.550 124.022 120.570 -0.162 0.000 2.588 180 I HA 0.031 4.201 4.170 0.000 0.000 0.283 180 I C -2.186 173.840 176.117 -0.152 0.000 1.119 180 I CA -2.191 58.933 61.300 -0.293 0.000 1.419 180 I CB 0.350 37.986 38.000 -0.606 0.000 1.394 180 I HN -0.156 nan 8.210 nan 0.000 0.562 181 P HA 0.045 nan 4.420 nan 0.000 0.268 181 P C -0.557 176.739 177.300 -0.007 0.000 1.205 181 P CA -0.266 62.830 63.100 -0.006 0.000 0.771 181 P CB 0.367 32.101 31.700 0.058 0.000 0.858 182 E N 2.270 122.471 120.200 0.003 0.000 2.508 182 E HA -0.150 4.200 4.350 0.000 0.000 0.266 182 E C 0.388 177.018 176.600 0.050 0.000 1.010 182 E CA 0.620 57.023 56.400 0.005 0.000 0.955 182 E CB 0.014 29.709 29.700 -0.008 0.000 0.946 182 E HN 0.378 nan 8.360 nan 0.000 0.454 183 K N -0.289 120.146 120.400 0.059 0.000 3.048 183 K HA -0.190 4.130 4.320 0.000 0.000 0.274 183 K C -0.200 176.628 176.600 0.380 0.000 1.098 183 K CA 0.445 56.835 56.287 0.172 0.000 0.807 183 K CB -1.432 31.079 32.500 0.018 0.000 1.217 183 K HN 0.294 nan 8.250 nan 0.000 0.477 184 S N 0.099 115.945 115.700 0.243 0.000 2.686 184 S HA 0.587 5.057 4.470 0.000 0.000 0.270 184 S C 0.551 175.254 174.600 0.172 0.000 1.194 184 S CA -0.701 57.657 58.200 0.263 0.000 0.990 184 S CB 1.058 64.343 63.200 0.143 0.000 1.029 184 S HN 0.222 nan 8.310 nan 0.000 0.560 185 I N 1.263 121.910 120.570 0.129 0.000 2.441 185 I HA 0.523 4.693 4.170 0.000 0.000 0.295 185 I C -0.610 175.556 176.117 0.081 0.000 0.994 185 I CA -0.276 61.026 61.300 0.002 0.000 1.144 185 I CB 1.316 39.259 38.000 -0.095 0.000 1.314 185 I HN 0.441 nan 8.210 nan 0.000 0.445 186 I N 6.816 127.410 120.570 0.039 0.000 2.533 186 I HA 0.432 4.603 4.170 0.000 0.000 0.290 186 I C -1.529 174.611 176.117 0.039 0.000 1.056 186 I CA -0.854 60.484 61.300 0.063 0.000 1.057 186 I CB 1.949 39.922 38.000 -0.045 0.000 1.240 186 I HN 0.499 nan 8.210 nan 0.000 0.423 187 L N 8.244 129.499 121.223 0.054 0.000 2.264 187 L HA 0.597 4.937 4.340 0.000 0.000 0.289 187 L C -1.559 175.365 176.870 0.091 0.000 1.044 187 L CA -0.175 54.643 54.840 -0.037 0.000 0.807 187 L CB 0.956 42.858 42.059 -0.261 0.000 1.192 187 L HN 0.572 nan 8.230 nan 0.000 0.425 188 L N 4.765 125.961 121.223 -0.045 0.000 2.381 188 L HA 0.489 4.829 4.340 0.000 0.000 0.268 188 L C -0.597 176.359 176.870 0.144 0.000 0.997 188 L CA -0.712 54.168 54.840 0.066 0.000 0.818 188 L CB 1.861 43.754 42.059 -0.275 0.000 1.310 188 L HN 0.547 nan 8.230 nan 0.000 0.416 189 H N 1.881 121.082 119.070 0.219 0.000 2.604 189 H HA 0.193 4.749 4.556 0.000 0.000 0.306 189 H C 0.647 176.264 175.328 0.481 0.000 1.075 189 H CA -0.158 56.075 56.048 0.308 0.000 1.357 189 H CB 2.012 31.949 29.762 0.291 0.000 1.426 189 H HN 0.902 nan 8.280 nan 0.000 0.470 190 A N 3.885 127.035 122.820 0.550 0.000 1.903 190 A HA -0.160 4.160 4.320 0.000 0.000 0.219 190 A C 1.160 178.997 177.584 0.422 0.000 1.191 190 A CA 1.711 54.013 52.037 0.442 0.000 0.638 190 A CB -0.465 18.670 19.000 0.224 0.000 0.823 190 A HN 0.853 nan 8.150 nan 0.000 0.451 191 C N -6.670 112.893 119.300 0.439 0.000 3.275 191 C HA 0.676 5.136 4.460 0.000 0.000 0.345 191 C C 0.316 175.531 174.990 0.375 0.000 1.257 191 C CA -0.700 58.563 59.018 0.408 0.000 1.203 191 C CB 0.723 28.639 27.740 0.294 0.000 1.492 191 C HN 2.341 nan 8.230 nan 0.000 0.484 192 A N 1.759 124.757 122.820 0.296 0.000 2.360 192 A HA -0.061 4.259 4.320 0.000 0.000 0.289 192 A C 0.199 177.878 177.584 0.159 0.000 1.437 192 A CA 1.213 53.341 52.037 0.152 0.000 0.734 192 A CB -2.165 16.817 19.000 -0.030 0.000 1.145 192 A HN 2.381 nan 8.150 nan 0.000 0.374 193 H N 1.094 120.248 119.070 0.139 0.000 3.001 193 H HA 0.244 4.800 4.556 0.000 0.000 0.334 193 H C 0.153 175.450 175.328 -0.051 0.000 1.034 193 H CA 1.235 57.295 56.048 0.020 0.000 1.420 193 H CB 0.502 30.212 29.762 -0.087 0.000 1.405 193 H HN 0.676 nan 8.280 nan 0.000 0.593 194 N N 6.424 124.819 118.700 -0.508 0.000 2.424 194 N HA 0.172 4.913 4.740 0.000 0.000 0.271 194 N C -2.269 172.860 175.510 -0.634 0.000 0.985 194 N CA -2.330 50.497 53.050 -0.371 0.000 0.921 194 N CB 1.662 40.112 38.487 -0.062 0.000 1.149 194 N HN 0.420 nan 8.380 nan 0.000 0.492 195 P HA 0.099 nan 4.420 nan 0.000 0.266 195 P C 0.740 177.628 177.300 -0.686 0.000 1.381 195 P CA 0.189 62.895 63.100 -0.656 0.000 0.940 195 P CB 0.208 31.395 31.700 -0.855 0.000 1.435 196 T N -3.262 111.033 114.554 -0.432 0.000 2.857 196 T HA 0.061 4.412 4.350 0.000 0.000 0.266 196 T C 1.763 176.503 174.700 0.068 0.000 1.048 196 T CA 1.585 63.536 62.100 -0.248 0.000 1.139 196 T CB -1.378 67.323 68.868 -0.279 0.000 0.874 196 T HN 0.181 nan 8.240 nan 0.000 0.455 197 G N 0.419 109.308 108.800 0.148 0.000 2.166 197 G HA2 -0.211 3.749 3.960 0.000 0.000 0.260 197 G HA3 -0.211 3.749 3.960 0.000 0.000 0.260 197 G C 0.101 175.122 174.900 0.202 0.000 0.986 197 G CA 0.292 45.495 45.100 0.171 0.000 0.683 197 G HN 0.867 nan 8.290 nan 0.000 0.527 198 V N 1.266 121.322 119.914 0.236 0.000 2.384 198 V HA 0.552 4.672 4.120 0.000 0.000 0.287 198 V C -0.534 175.686 176.094 0.210 0.000 1.020 198 V CA -0.893 61.524 62.300 0.195 0.000 0.850 198 V CB 1.743 33.678 31.823 0.187 0.000 0.987 198 V HN 0.233 nan 8.190 nan 0.000 0.436 199 D N 5.180 125.688 120.400 0.181 0.000 2.299 199 D HA 0.528 5.169 4.640 0.000 0.000 0.243 199 D C -2.551 173.769 176.300 0.034 0.000 0.982 199 D CA -1.552 52.585 54.000 0.229 0.000 0.924 199 D CB 1.946 42.956 40.800 0.351 0.000 1.238 199 D HN 0.254 nan 8.370 nan 0.000 0.484 200 P HA 0.148 nan 4.420 nan 0.000 0.269 200 P C -0.072 177.087 177.300 -0.235 0.000 1.215 200 P CA -0.118 62.737 63.100 -0.408 0.000 0.780 200 P CB 0.790 31.919 31.700 -0.952 0.000 0.898 201 R N 1.264 121.615 120.500 -0.248 0.000 2.500 201 R HA 0.124 4.464 4.340 0.000 0.000 0.275 201 R C 1.750 178.045 176.300 -0.008 0.000 1.051 201 R CA -0.270 55.765 56.100 -0.109 0.000 1.088 201 R CB 0.323 30.515 30.300 -0.181 0.000 1.063 201 R HN 0.532 nan 8.270 nan 0.000 0.511 202 Q N 1.244 121.042 119.800 -0.004 0.000 2.165 202 Q HA -0.322 4.018 4.340 0.000 0.000 0.215 202 Q C 1.324 177.325 176.000 0.002 0.000 1.010 202 Q CA 2.384 58.100 55.803 -0.146 0.000 0.896 202 Q CB -0.007 28.338 28.738 -0.654 0.000 0.956 202 Q HN 0.572 nan 8.270 nan 0.000 0.413 203 E N 0.371 120.541 120.200 -0.050 0.000 2.150 203 E HA -0.167 4.183 4.350 0.000 0.000 0.193 203 E C 1.927 178.545 176.600 0.031 0.000 0.985 203 E CA 0.994 57.390 56.400 -0.006 0.000 0.814 203 E CB -0.063 29.598 29.700 -0.064 0.000 0.752 203 E HN 0.376 nan 8.360 nan 0.000 0.466 204 Q N -0.656 119.079 119.800 -0.109 0.000 2.083 204 Q HA -0.100 4.240 4.340 0.000 0.000 0.198 204 Q C 1.749 177.859 176.000 0.184 0.000 0.969 204 Q CA 1.097 56.719 55.803 -0.301 0.000 0.838 204 Q CB -0.197 27.992 28.738 -0.914 0.000 0.900 204 Q HN 0.401 nan 8.270 nan 0.000 0.436 205 W N 1.257 122.713 121.300 0.260 0.000 2.358 205 W HA -0.155 4.505 4.660 0.000 0.000 0.303 205 W C 2.180 178.981 176.519 0.469 0.000 1.208 205 W CA 0.740 58.381 57.345 0.492 0.000 1.274 205 W CB 0.143 30.008 29.460 0.676 0.000 1.138 205 W HN 0.049 nan 8.180 nan 0.000 0.515 206 K N -0.085 120.662 120.400 0.579 0.000 2.152 206 K HA -0.227 4.093 4.320 0.000 0.000 0.206 206 K C 1.724 178.532 176.600 0.347 0.000 1.048 206 K CA 1.646 58.195 56.287 0.436 0.000 0.933 206 K CB -0.159 32.509 32.500 0.279 0.000 0.721 206 K HN -0.049 nan 8.250 nan 0.000 0.447 207 E N 0.675 121.074 120.200 0.331 0.000 2.107 207 E HA -0.044 4.306 4.350 0.000 0.000 0.191 207 E C 1.700 178.439 176.600 0.231 0.000 0.982 207 E CA 0.804 57.369 56.400 0.275 0.000 0.809 207 E CB 0.028 29.961 29.700 0.389 0.000 0.756 207 E HN 0.174 nan 8.360 nan 0.000 0.459 208 L N -0.354 121.069 121.223 0.334 0.000 2.056 208 L HA -0.105 4.235 4.340 0.000 0.000 0.207 208 L C 2.357 179.316 176.870 0.149 0.000 1.078 208 L CA 1.053 56.065 54.840 0.287 0.000 0.749 208 L CB -0.470 41.891 42.059 0.503 0.000 0.901 208 L HN 0.145 nan 8.230 nan 0.000 0.433 209 A N -0.603 122.227 122.820 0.018 0.000 1.908 209 A HA -0.228 4.093 4.320 0.000 0.000 0.218 209 A C 2.500 179.913 177.584 -0.286 0.000 1.181 209 A CA 2.272 53.948 52.037 -0.602 0.000 0.627 209 A CB -0.636 18.002 19.000 -0.603 0.000 0.818 209 A HN 0.394 nan 8.150 nan 0.000 0.445 210 S N -0.619 115.029 115.700 -0.087 0.000 2.356 210 S HA -0.119 4.352 4.470 0.000 0.000 0.223 210 S C 1.886 176.458 174.600 -0.047 0.000 1.032 210 S CA 1.469 59.641 58.200 -0.047 0.000 1.005 210 S CB -0.458 62.751 63.200 0.015 0.000 0.867 210 S HN 0.347 nan 8.310 nan 0.000 0.449 211 V N 1.448 121.343 119.914 -0.030 0.000 2.427 211 V HA -0.089 4.031 4.120 0.000 0.000 0.248 211 V C 2.259 178.324 176.094 -0.048 0.000 1.051 211 V CA 1.129 63.405 62.300 -0.041 0.000 1.048 211 V CB -0.636 31.157 31.823 -0.051 0.000 0.666 211 V HN 0.306 nan 8.190 nan 0.000 0.456 212 V N 0.297 120.188 119.914 -0.039 0.000 2.307 212 V HA -0.262 3.858 4.120 0.000 0.000 0.245 212 V C 2.460 178.538 176.094 -0.027 0.000 1.045 212 V CA 2.386 64.680 62.300 -0.010 0.000 1.024 212 V CB -0.606 31.270 31.823 0.087 0.000 0.651 212 V HN 0.566 nan 8.190 nan 0.000 0.449 213 K N 1.136 121.495 120.400 -0.068 0.000 2.057 213 K HA -0.221 4.100 4.320 0.000 0.000 0.207 213 K C 2.137 178.709 176.600 -0.046 0.000 1.049 213 K CA 2.037 58.287 56.287 -0.063 0.000 0.931 213 K CB -0.373 32.067 32.500 -0.099 0.000 0.714 213 K HN 0.398 nan 8.250 nan 0.000 0.440 214 K N 0.130 120.502 120.400 -0.047 0.000 2.032 214 K HA -0.113 4.207 4.320 0.000 0.000 0.209 214 K C 1.585 178.163 176.600 -0.037 0.000 1.048 214 K CA 1.370 57.634 56.287 -0.038 0.000 0.927 214 K CB 0.016 32.495 32.500 -0.035 0.000 0.712 214 K HN 0.042 nan 8.250 nan 0.000 0.441 215 R N 0.660 121.135 120.500 -0.041 0.000 2.313 215 R HA 0.024 4.365 4.340 0.000 0.000 0.199 215 R C 0.039 176.320 176.300 -0.031 0.000 0.958 215 R CA 0.357 56.432 56.100 -0.042 0.000 1.047 215 R CB -0.889 29.374 30.300 -0.060 0.000 0.955 215 R HN 0.485 nan 8.270 nan 0.000 0.481 216 N N 1.090 119.775 118.700 -0.025 0.000 2.714 216 N HA -0.176 4.564 4.740 0.000 0.000 0.253 216 N C -1.041 174.479 175.510 0.016 0.000 1.024 216 N CA -0.017 53.024 53.050 -0.016 0.000 0.726 216 N CB -0.664 37.799 38.487 -0.040 0.000 0.908 216 N HN 0.175 nan 8.380 nan 0.000 0.542 217 L N 0.988 122.226 121.223 0.026 0.000 2.344 217 L HA 0.493 4.834 4.340 0.000 0.000 0.272 217 L C 0.423 177.341 176.870 0.081 0.000 1.035 217 L CA -0.891 53.979 54.840 0.049 0.000 0.807 217 L CB 1.335 43.388 42.059 -0.010 0.000 1.237 217 L HN 0.103 nan 8.230 nan 0.000 0.442 218 L N 2.394 123.662 121.223 0.075 0.000 2.260 218 L HA 0.472 4.812 4.340 0.000 0.000 0.289 218 L C 0.197 177.092 176.870 0.042 0.000 1.057 218 L CA 0.106 54.969 54.840 0.038 0.000 0.811 218 L CB 1.001 42.978 42.059 -0.137 0.000 1.184 218 L HN 0.683 nan 8.230 nan 0.000 0.429 219 A N 4.992 127.878 122.820 0.110 0.000 2.302 219 A HA 0.300 4.620 4.320 0.000 0.000 0.295 219 A C -1.245 176.419 177.584 0.133 0.000 1.235 219 A CA -0.217 51.881 52.037 0.102 0.000 0.876 219 A CB -0.083 19.048 19.000 0.218 0.000 1.133 219 A HN 0.624 nan 8.150 nan 0.000 0.533 220 Y N 3.320 123.593 120.300 -0.046 0.000 2.402 220 Y HA 0.556 5.107 4.550 0.000 0.000 0.332 220 Y C -1.363 174.509 175.900 -0.048 0.000 0.960 220 Y CA -1.739 56.397 58.100 0.061 0.000 1.228 220 Y CB 0.443 38.972 38.460 0.116 0.000 1.120 220 Y HN 0.555 nan 8.280 nan 0.000 0.491 221 F N 4.003 124.202 119.950 0.414 0.000 2.410 221 F HA 0.248 4.775 4.527 0.000 0.000 0.349 221 F C 0.190 176.153 175.800 0.270 0.000 1.117 221 F CA -0.607 57.522 58.000 0.215 0.000 1.104 221 F CB 0.997 40.011 39.000 0.023 0.000 1.122 221 F HN 0.362 nan 8.300 nan 0.000 0.483 222 D N 4.901 125.486 120.400 0.309 0.000 2.412 222 D HA 0.212 4.853 4.640 0.000 0.000 0.224 222 D C -0.845 175.547 176.300 0.153 0.000 1.093 222 D CA -0.276 53.826 54.000 0.170 0.000 0.850 222 D CB 0.894 41.690 40.800 -0.007 0.000 1.046 222 D HN 0.505 nan 8.370 nan 0.000 0.507 223 M N 3.947 123.611 119.600 0.107 0.000 2.741 223 M HA 0.454 4.934 4.480 0.000 0.000 0.283 223 M C -0.002 176.244 176.300 -0.091 0.000 1.176 223 M CA -0.440 54.885 55.300 0.040 0.000 1.139 223 M CB 0.844 33.441 32.600 -0.004 0.000 1.234 223 M HN 0.412 nan 8.290 nan 0.000 0.497 224 A N 2.381 125.098 122.820 -0.172 0.000 2.169 224 A HA 0.160 4.480 4.320 0.000 0.000 0.210 224 A C 0.201 177.370 177.584 -0.691 0.000 1.168 224 A CA 0.489 52.225 52.037 -0.501 0.000 0.813 224 A CB 0.051 18.631 19.000 -0.701 0.000 0.861 224 A HN 0.796 nan 8.150 nan 0.000 0.481 225 Y N 0.192 120.506 120.300 0.023 0.000 2.736 225 Y HA 0.297 4.847 4.550 0.001 0.000 0.293 225 Y C 0.612 176.612 175.900 0.168 0.000 1.062 225 Y CA -0.710 57.458 58.100 0.114 0.000 1.247 225 Y CB -0.013 38.513 38.460 0.110 0.000 1.200 225 Y HN 0.359 nan 8.280 nan 0.000 0.552 226 Q N 1.138 121.033 119.800 0.159 0.000 2.262 226 Q HA 0.331 4.671 4.340 0.000 0.000 0.272 226 Q C 1.038 177.087 176.000 0.082 0.000 1.076 226 Q CA 1.227 57.091 55.803 0.102 0.000 0.905 226 Q CB 0.168 28.920 28.738 0.023 0.000 1.182 226 Q HN 0.826 nan 8.270 nan 0.000 0.390 227 G N 3.571 112.381 108.800 0.016 0.000 2.179 227 G HA2 -0.253 3.707 3.960 0.000 0.000 0.220 227 G HA3 -0.253 3.707 3.960 0.000 0.000 0.220 227 G C 0.058 174.810 174.900 -0.246 0.000 0.990 227 G CA 0.018 45.017 45.100 -0.168 0.000 0.646 227 G HN 0.653 nan 8.290 nan 0.000 0.517 228 F N 0.947 120.909 119.950 0.020 0.000 2.731 228 F HA 0.558 5.085 4.527 0.000 0.000 0.298 228 F C 2.456 178.265 175.800 0.016 0.000 1.106 228 F CA 1.245 59.259 58.000 0.024 0.000 1.329 228 F CB 0.339 39.399 39.000 0.099 0.000 1.100 228 F HN 0.296 nan 8.300 nan 0.000 0.592 229 A N -0.565 122.366 122.820 0.185 0.000 1.878 229 A HA -0.035 4.285 4.320 0.000 0.000 0.213 229 A C 2.076 179.706 177.584 0.077 0.000 1.192 229 A CA 1.667 53.788 52.037 0.141 0.000 0.619 229 A CB -0.651 18.450 19.000 0.168 0.000 0.837 229 A HN 0.265 nan 8.150 nan 0.000 0.446 230 S N -3.736 111.983 115.700 0.030 0.000 2.604 230 S HA 0.442 4.913 4.470 0.000 0.000 0.235 230 S C 1.270 175.831 174.600 -0.065 0.000 1.043 230 S CA 1.143 59.337 58.200 -0.009 0.000 0.997 230 S CB 0.497 63.697 63.200 -0.000 0.000 0.956 230 S HN 1.936 nan 8.310 nan 0.000 0.535 231 G N 1.064 109.790 108.800 -0.123 0.000 2.175 231 G HA2 -0.169 3.792 3.960 0.000 0.000 0.244 231 G HA3 -0.169 3.792 3.960 0.000 0.000 0.244 231 G C -0.413 174.361 174.900 -0.210 0.000 0.982 231 G CA 0.181 45.157 45.100 -0.207 0.000 0.641 231 G HN 0.641 nan 8.290 nan 0.000 0.527 232 D N 0.151 120.460 120.400 -0.153 0.000 2.549 232 D HA 0.474 5.114 4.640 0.000 0.000 0.251 232 D C 1.855 178.090 176.300 -0.109 0.000 1.153 232 D CA -0.229 53.690 54.000 -0.134 0.000 0.861 232 D CB 0.967 41.715 40.800 -0.086 0.000 1.207 232 D HN 0.413 nan 8.370 nan 0.000 0.543 233 I N 2.064 122.549 120.570 -0.143 0.000 2.179 233 I HA -0.201 3.969 4.170 0.000 0.000 0.242 233 I C 1.116 177.206 176.117 -0.046 0.000 1.088 233 I CA 1.162 62.405 61.300 -0.095 0.000 1.357 233 I CB -0.265 37.667 38.000 -0.114 0.000 1.051 233 I HN 0.130 nan 8.210 nan 0.000 0.409 234 N N 0.915 119.589 118.700 -0.042 0.000 2.188 234 N HA -0.174 4.566 4.740 0.000 0.000 0.184 234 N C 2.008 177.533 175.510 0.026 0.000 1.018 234 N CA 1.418 54.458 53.050 -0.017 0.000 0.858 234 N CB -0.311 38.167 38.487 -0.016 0.000 0.989 234 N HN 0.412 nan 8.380 nan 0.000 0.426 235 R N 0.933 121.445 120.500 0.020 0.000 2.115 235 R HA -0.080 4.260 4.340 0.000 0.000 0.230 235 R C 0.678 177.031 176.300 0.089 0.000 1.111 235 R CA 1.407 57.539 56.100 0.054 0.000 0.976 235 R CB 0.054 30.359 30.300 0.009 0.000 0.870 235 R HN 0.116 nan 8.270 nan 0.000 0.445 236 D N 0.018 120.449 120.400 0.052 0.000 2.224 236 D HA -0.043 4.597 4.640 0.000 0.000 0.205 236 D C 1.124 177.449 176.300 0.042 0.000 0.965 236 D CA 1.332 55.374 54.000 0.070 0.000 0.852 236 D CB 0.158 40.992 40.800 0.057 0.000 0.947 236 D HN 0.405 nan 8.370 nan 0.000 0.494 237 A N -0.846 121.973 122.820 -0.000 0.000 2.308 237 A HA 0.088 4.408 4.320 0.000 0.000 0.217 237 A C 1.627 179.141 177.584 -0.117 0.000 1.216 237 A CA -0.328 51.651 52.037 -0.096 0.000 0.864 237 A CB -0.751 18.180 19.000 -0.115 0.000 0.902 237 A HN 0.278 nan 8.150 nan 0.000 0.499 238 W N 1.213 122.423 121.300 -0.150 0.000 2.292 238 W HA -0.359 4.301 4.660 0.000 0.000 0.330 238 W C 2.305 178.721 176.519 -0.172 0.000 1.264 238 W CA 3.210 60.480 57.345 -0.124 0.000 1.235 238 W CB -0.533 28.879 29.460 -0.080 0.000 1.164 238 W HN 0.346 nan 8.180 nan 0.000 0.461 239 A N 0.076 122.789 122.820 -0.179 0.000 1.892 239 A HA -0.270 4.050 4.320 0.000 0.000 0.218 239 A C 2.012 179.155 177.584 -0.735 0.000 1.188 239 A CA 2.293 53.934 52.037 -0.660 0.000 0.631 239 A CB -1.428 16.663 19.000 -1.516 0.000 0.822 239 A HN 0.583 nan 8.150 nan 0.000 0.447 240 L N -0.290 120.445 121.223 -0.813 0.000 2.012 240 L HA -0.169 4.172 4.340 0.000 0.000 0.210 240 L C 2.458 178.954 176.870 -0.624 0.000 1.073 240 L CA 2.228 56.434 54.840 -1.057 0.000 0.748 240 L CB -0.463 41.032 42.059 -0.941 0.000 0.891 240 L HN 0.367 nan 8.230 nan 0.000 0.431 241 R N -1.596 118.614 120.500 -0.482 0.000 2.115 241 R HA -0.148 4.192 4.340 0.000 0.000 0.226 241 R C 2.380 178.470 176.300 -0.349 0.000 1.100 241 R CA 1.131 57.015 56.100 -0.360 0.000 0.980 241 R CB -0.764 29.350 30.300 -0.310 0.000 0.875 241 R HN 0.614 nan 8.270 nan 0.000 0.445 242 H N 0.208 118.904 119.070 -0.623 0.000 2.353 242 H HA -0.138 4.418 4.556 0.000 0.000 0.300 242 H C 1.550 176.741 175.328 -0.229 0.000 1.090 242 H CA 1.588 57.254 56.048 -0.637 0.000 1.327 242 H CB 0.056 28.983 29.762 -1.391 0.000 1.383 242 H HN 0.083 nan 8.280 nan 0.000 0.508 243 F N 1.020 120.677 119.950 -0.488 0.000 2.102 243 F HA -0.137 4.390 4.527 0.000 0.000 0.298 243 F C 2.837 178.493 175.800 -0.240 0.000 1.105 243 F CA 1.055 58.883 58.000 -0.287 0.000 1.239 243 F CB -0.611 38.366 39.000 -0.037 0.000 0.991 243 F HN 0.126 nan 8.300 nan 0.000 0.474 244 I N 0.054 120.600 120.570 -0.039 0.000 2.315 244 I HA -0.250 3.920 4.170 0.000 0.000 0.248 244 I C 2.315 178.367 176.117 -0.109 0.000 1.117 244 I CA 1.635 62.894 61.300 -0.069 0.000 1.404 244 I CB -0.544 37.393 38.000 -0.105 0.000 1.071 244 I HN 0.231 nan 8.210 nan 0.000 0.419 245 E N 0.442 120.540 120.200 -0.170 0.000 2.427 245 E HA -0.178 4.172 4.350 0.000 0.000 0.196 245 E C 1.715 178.207 176.600 -0.180 0.000 1.028 245 E CA 0.536 56.843 56.400 -0.156 0.000 0.864 245 E CB 0.017 29.626 29.700 -0.151 0.000 0.813 245 E HN 0.420 nan 8.360 nan 0.000 0.514 246 Q N 0.036 119.681 119.800 -0.258 0.000 2.360 246 Q HA 0.127 4.467 4.340 0.000 0.000 0.202 246 Q C 1.033 176.944 176.000 -0.149 0.000 0.915 246 Q CA 0.863 56.514 55.803 -0.252 0.000 0.943 246 Q CB 1.302 29.800 28.738 -0.399 0.000 1.064 246 Q HN 0.550 nan 8.270 nan 0.000 0.511 247 G N 1.096 109.830 108.800 -0.109 0.000 2.159 247 G HA2 -0.212 3.748 3.960 0.000 0.000 0.227 247 G HA3 -0.212 3.748 3.960 0.000 0.000 0.227 247 G C 0.133 175.014 174.900 -0.031 0.000 0.986 247 G CA -0.217 44.848 45.100 -0.059 0.000 0.651 247 G HN 0.296 nan 8.290 nan 0.000 0.523 248 I N 1.477 122.034 120.570 -0.022 0.000 2.352 248 I HA 0.299 4.469 4.170 0.000 0.000 0.290 248 I C -0.620 175.545 176.117 0.080 0.000 1.036 248 I CA -0.637 60.695 61.300 0.052 0.000 1.336 248 I CB 0.988 39.057 38.000 0.115 0.000 1.407 248 I HN -0.131 nan 8.210 nan 0.000 0.497 249 D N 6.689 127.136 120.400 0.078 0.000 2.380 249 D HA 0.275 4.915 4.640 0.000 0.000 0.230 249 D C 0.114 176.473 176.300 0.099 0.000 1.154 249 D CA -0.014 54.028 54.000 0.070 0.000 0.859 249 D CB 1.294 42.133 40.800 0.066 0.000 1.045 249 D HN 0.330 nan 8.370 nan 0.000 0.495 250 V N 0.517 120.487 119.914 0.093 0.000 3.336 250 V HA 0.773 4.894 4.120 0.000 0.000 0.314 250 V C 0.134 176.233 176.094 0.009 0.000 1.088 250 V CA -0.776 61.599 62.300 0.126 0.000 1.033 250 V CB 1.659 33.631 31.823 0.248 0.000 1.181 250 V HN 0.231 nan 8.190 nan 0.000 0.449 251 V N 0.353 120.246 119.914 -0.035 0.000 2.789 251 V HA 0.919 5.040 4.120 0.000 0.000 0.311 251 V C -0.749 175.243 176.094 -0.170 0.000 1.073 251 V CA -0.419 61.724 62.300 -0.260 0.000 0.921 251 V CB 1.098 32.734 31.823 -0.311 0.000 1.009 251 V HN 1.742 nan 8.190 nan 0.000 0.426 252 L N 2.060 123.138 121.223 -0.243 0.000 2.540 252 L HA 0.959 5.299 4.340 0.000 0.000 0.256 252 L C -0.810 176.177 176.870 0.195 0.000 1.001 252 L CA -0.217 54.681 54.840 0.098 0.000 0.843 252 L CB 2.116 44.193 42.059 0.029 0.000 1.436 252 L HN 0.928 nan 8.230 nan 0.000 0.410 253 S N 1.106 117.029 115.700 0.373 0.000 2.502 253 S HA 0.722 5.192 4.470 0.000 0.000 0.304 253 S C -1.185 173.501 174.600 0.143 0.000 1.097 253 S CA -0.450 57.960 58.200 0.349 0.000 1.045 253 S CB 1.328 64.790 63.200 0.437 0.000 1.019 253 S HN 0.787 nan 8.310 nan 0.000 0.481 254 Q N 1.795 121.639 119.800 0.072 0.000 2.365 254 Q HA 0.623 4.964 4.340 0.000 0.000 0.269 254 Q C -1.128 174.815 176.000 -0.096 0.000 1.061 254 Q CA -0.767 54.986 55.803 -0.084 0.000 0.816 254 Q CB 2.174 30.793 28.738 -0.198 0.000 1.325 254 Q HN 0.567 nan 8.270 nan 0.000 0.446 255 S N 0.815 116.372 115.700 -0.239 0.000 2.513 255 S HA 0.516 4.986 4.470 0.000 0.000 0.299 255 S C -1.149 173.229 174.600 -0.370 0.000 1.087 255 S CA -0.310 57.766 58.200 -0.207 0.000 1.012 255 S CB 0.631 63.693 63.200 -0.230 0.000 1.044 255 S HN 0.668 nan 8.310 nan 0.000 0.485 256 Y N 2.322 122.594 120.300 -0.046 0.000 2.641 256 Y HA 0.399 4.950 4.550 0.000 0.000 0.248 256 Y C 1.827 177.644 175.900 -0.139 0.000 1.170 256 Y CA 0.111 58.187 58.100 -0.040 0.000 1.201 256 Y CB 0.064 38.524 38.460 0.000 0.000 1.232 256 Y HN 0.800 nan 8.280 nan 0.000 0.537 257 A N 0.467 123.208 122.820 -0.131 0.000 1.877 257 A HA -0.172 4.148 4.320 0.000 0.000 0.216 257 A C 1.878 179.017 177.584 -0.741 0.000 1.186 257 A CA 1.924 53.736 52.037 -0.375 0.000 0.620 257 A CB -0.087 18.753 19.000 -0.267 0.000 0.822 257 A HN 0.261 nan 8.150 nan 0.000 0.443 258 K N 0.221 120.355 120.400 -0.443 0.000 2.190 258 K HA -0.010 4.310 4.320 0.000 0.000 0.202 258 K C 1.667 178.371 176.600 0.173 0.000 1.045 258 K CA 1.041 57.139 56.287 -0.316 0.000 0.976 258 K CB -0.353 31.933 32.500 -0.357 0.000 0.849 258 K HN 0.612 nan 8.250 nan 0.000 0.468 259 N N 0.589 119.499 118.700 0.349 0.000 2.364 259 N HA -0.134 4.606 4.740 0.000 0.000 0.183 259 N C 1.260 177.086 175.510 0.526 0.000 1.022 259 N CA 1.457 54.834 53.050 0.545 0.000 0.883 259 N CB -0.081 38.666 38.487 0.432 0.000 0.965 259 N HN 0.197 nan 8.380 nan 0.000 0.438 260 M N -1.685 118.120 119.600 0.342 0.000 2.292 260 M HA 0.264 4.744 4.480 0.000 0.000 0.286 260 M C 0.542 176.911 176.300 0.116 0.000 1.002 260 M CA 0.342 55.805 55.300 0.272 0.000 1.029 260 M CB 0.798 33.474 32.600 0.127 0.000 1.537 260 M HN 0.270 nan 8.290 nan 0.000 0.543 261 G N 2.028 110.827 108.800 -0.003 0.000 2.273 261 G HA2 -0.244 3.716 3.960 0.000 0.000 0.280 261 G HA3 -0.244 3.716 3.960 0.000 0.000 0.280 261 G C 0.230 175.108 174.900 -0.038 0.000 1.047 261 G CA -0.024 45.034 45.100 -0.070 0.000 0.869 261 G HN 0.491 nan 8.290 nan 0.000 0.502 262 L N -0.532 120.607 121.223 -0.140 0.000 2.728 262 L HA 0.232 4.572 4.340 0.000 0.000 0.235 262 L C 2.269 179.129 176.870 -0.017 0.000 1.197 262 L CA -0.732 54.084 54.840 -0.041 0.000 0.992 262 L CB -0.475 41.559 42.059 -0.041 0.000 1.263 262 L HN 0.364 nan 8.230 nan 0.000 0.484 263 Y N 1.127 121.453 120.300 0.044 0.000 1.931 263 Y HA -0.379 4.171 4.550 0.000 0.000 0.240 263 Y C 2.468 178.376 175.900 0.013 0.000 1.189 263 Y CA 1.995 60.112 58.100 0.028 0.000 1.059 263 Y CB -1.195 37.286 38.460 0.035 0.000 0.880 263 Y HN 0.284 nan 8.280 nan 0.000 0.507 264 G N -0.977 107.940 108.800 0.196 0.000 2.848 264 G HA2 -0.073 3.887 3.960 0.000 0.000 0.208 264 G HA3 -0.073 3.887 3.960 0.000 0.000 0.208 264 G C 1.304 176.227 174.900 0.040 0.000 1.152 264 G CA 0.464 45.620 45.100 0.093 0.000 0.789 264 G HN 0.342 nan 8.290 nan 0.000 0.531 265 E N 0.494 120.709 120.200 0.026 0.000 2.250 265 E HA 0.003 4.353 4.350 0.000 0.000 0.192 265 E C 0.358 176.929 176.600 -0.048 0.000 0.986 265 E CA 0.036 56.423 56.400 -0.021 0.000 0.849 265 E CB 0.162 29.839 29.700 -0.038 0.000 0.797 265 E HN 0.183 nan 8.360 nan 0.000 0.482 266 R N -0.296 120.187 120.500 -0.029 0.000 2.717 266 R HA -0.139 4.201 4.340 0.000 0.000 0.298 266 R C -0.605 175.652 176.300 -0.072 0.000 0.971 266 R CA 0.769 56.845 56.100 -0.040 0.000 0.773 266 R CB -2.767 27.498 30.300 -0.057 0.000 2.073 266 R HN 0.159 nan 8.270 nan 0.000 0.494 267 A N 0.896 123.697 122.820 -0.031 0.000 2.330 267 A HA 0.892 5.212 4.320 0.000 0.000 0.313 267 A C 0.497 178.231 177.584 0.251 0.000 1.124 267 A CA 0.269 52.275 52.037 -0.051 0.000 0.774 267 A CB 2.143 21.038 19.000 -0.174 0.000 1.198 267 A HN 0.957 nan 8.150 nan 0.000 0.465 268 G N -0.285 108.706 108.800 0.318 0.000 2.606 268 G HA2 0.899 4.859 3.960 0.000 0.000 0.300 268 G HA3 0.899 4.859 3.960 0.000 0.000 0.300 268 G C -1.043 174.161 174.900 0.507 0.000 1.360 268 G CA 0.121 45.471 45.100 0.417 0.000 0.783 268 G HN 2.042 nan 8.290 nan 0.000 0.484 269 A N -1.120 121.911 122.820 0.351 0.000 2.594 269 A HA 0.694 5.014 4.320 0.000 0.000 0.296 269 A C -2.159 175.595 177.584 0.282 0.000 1.061 269 A CA -0.524 51.709 52.037 0.326 0.000 0.689 269 A CB 1.525 20.674 19.000 0.250 0.000 1.280 269 A HN 1.774 nan 8.150 nan 0.000 0.406 270 F N 1.605 121.625 119.950 0.117 0.000 2.467 270 F HA 0.758 5.285 4.527 0.000 0.000 0.336 270 F C -0.185 175.634 175.800 0.032 0.000 1.123 270 F CA 0.007 58.052 58.000 0.074 0.000 0.964 270 F CB 2.114 41.158 39.000 0.073 0.000 1.136 270 F HN 0.509 nan 8.300 nan 0.000 0.447 271 T N 5.484 119.590 114.554 -0.747 0.000 2.876 271 T HA 0.653 5.003 4.350 0.000 0.000 0.289 271 T C -1.231 172.958 174.700 -0.851 0.000 1.014 271 T CA -0.639 61.093 62.100 -0.613 0.000 0.986 271 T CB 1.830 70.539 68.868 -0.265 0.000 1.021 271 T HN 0.358 nan 8.240 nan 0.000 0.458 272 V N 3.976 123.586 119.914 -0.506 0.000 2.487 272 V HA 0.445 4.565 4.120 0.000 0.000 0.298 272 V C -0.494 175.528 176.094 -0.121 0.000 1.028 272 V CA -0.967 61.129 62.300 -0.340 0.000 0.860 272 V CB 1.691 33.326 31.823 -0.314 0.000 0.991 272 V HN 0.751 nan 8.190 nan 0.000 0.427 273 I N 4.031 124.562 120.570 -0.064 0.000 2.312 273 I HA 0.355 4.525 4.170 0.000 0.000 0.291 273 I C 0.263 176.394 176.117 0.024 0.000 1.031 273 I CA 0.259 61.560 61.300 0.003 0.000 1.293 273 I CB 0.847 38.847 38.000 -0.000 0.000 1.403 273 I HN 0.624 nan 8.210 nan 0.000 0.484 274 C N 5.788 125.104 119.300 0.026 0.000 2.423 274 C HA 0.445 4.905 4.460 0.000 0.000 0.378 274 C C 2.097 177.102 174.990 0.024 0.000 1.244 274 C CA -0.781 58.254 59.018 0.028 0.000 1.978 274 C CB 2.139 29.882 27.740 0.005 0.000 2.252 274 C HN 0.773 nan 8.230 nan 0.000 0.526 275 R N 0.276 120.790 120.500 0.023 0.000 2.119 275 R HA 0.071 4.411 4.340 0.000 0.000 0.222 275 R C -0.374 175.928 176.300 0.003 0.000 1.088 275 R CA 1.564 57.674 56.100 0.016 0.000 0.984 275 R CB -0.129 30.183 30.300 0.020 0.000 0.884 275 R HN 0.830 nan 8.270 nan 0.000 0.447 276 D N -3.411 116.985 120.400 -0.007 0.000 2.652 276 D HA 0.392 5.032 4.640 0.000 0.000 0.285 276 D C -0.118 176.156 176.300 -0.044 0.000 1.173 276 D CA 0.085 54.072 54.000 -0.021 0.000 0.981 276 D CB 1.722 42.511 40.800 -0.018 0.000 1.440 276 D HN -0.068 nan 8.370 nan 0.000 0.485 277 A N 0.123 122.908 122.820 -0.059 0.000 1.898 277 A HA -0.061 4.259 4.320 0.000 0.000 0.214 277 A C 1.770 179.304 177.584 -0.084 0.000 1.183 277 A CA 1.980 53.961 52.037 -0.093 0.000 0.622 277 A CB -0.603 18.339 19.000 -0.096 0.000 0.824 277 A HN 0.642 nan 8.150 nan 0.000 0.444 278 E N 0.744 120.909 120.200 -0.058 0.000 2.077 278 E HA -0.247 4.103 4.350 0.000 0.000 0.193 278 E C 1.813 178.386 176.600 -0.046 0.000 0.989 278 E CA 1.810 58.181 56.400 -0.049 0.000 0.800 278 E CB -0.416 29.263 29.700 -0.035 0.000 0.746 278 E HN 0.691 nan 8.360 nan 0.000 0.452 279 E N 0.022 120.200 120.200 -0.036 0.000 2.110 279 E HA -0.214 4.136 4.350 0.000 0.000 0.193 279 E C 1.938 178.514 176.600 -0.040 0.000 0.988 279 E CA 1.379 57.765 56.400 -0.024 0.000 0.804 279 E CB -0.336 29.361 29.700 -0.004 0.000 0.745 279 E HN 0.406 nan 8.360 nan 0.000 0.458 280 A N 1.291 124.071 122.820 -0.066 0.000 1.930 280 A HA -0.161 4.159 4.320 0.000 0.000 0.217 280 A C 1.971 179.491 177.584 -0.107 0.000 1.175 280 A CA 1.525 53.500 52.037 -0.103 0.000 0.627 280 A CB -0.331 18.572 19.000 -0.161 0.000 0.815 280 A HN 0.209 nan 8.150 nan 0.000 0.443 281 K N -0.354 119.988 120.400 -0.097 0.000 2.209 281 K HA -0.102 4.218 4.320 0.000 0.000 0.204 281 K C 1.965 178.526 176.600 -0.064 0.000 1.048 281 K CA 1.272 57.508 56.287 -0.085 0.000 0.940 281 K CB -0.139 32.317 32.500 -0.073 0.000 0.729 281 K HN 0.426 nan 8.250 nan 0.000 0.451 282 R N 0.449 120.916 120.500 -0.056 0.000 2.173 282 R HA 0.039 4.379 4.340 0.000 0.000 0.208 282 R C 2.184 178.449 176.300 -0.059 0.000 1.035 282 R CA 0.361 56.430 56.100 -0.051 0.000 1.004 282 R CB -0.034 30.238 30.300 -0.046 0.000 0.917 282 R HN -0.054 nan 8.270 nan 0.000 0.462 283 V N 1.397 121.278 119.914 -0.056 0.000 2.548 283 V HA -0.194 3.926 4.120 0.000 0.000 0.249 283 V C 2.269 178.312 176.094 -0.085 0.000 1.055 283 V CA 1.895 64.166 62.300 -0.049 0.000 1.065 283 V CB -0.278 31.517 31.823 -0.047 0.000 0.681 283 V HN 0.303 nan 8.190 nan 0.000 0.462 284 E N 1.808 121.958 120.200 -0.084 0.000 2.051 284 E HA -0.237 4.113 4.350 0.000 0.000 0.192 284 E C 2.314 178.895 176.600 -0.032 0.000 0.991 284 E CA 2.131 58.489 56.400 -0.070 0.000 0.799 284 E CB -0.498 29.155 29.700 -0.079 0.000 0.748 284 E HN 0.651 nan 8.360 nan 0.000 0.449 285 S N -0.327 115.358 115.700 -0.025 0.000 2.368 285 S HA -0.201 4.269 4.470 0.000 0.000 0.225 285 S C 1.974 176.592 174.600 0.031 0.000 1.030 285 S CA 1.104 59.302 58.200 -0.003 0.000 0.999 285 S CB -0.411 62.783 63.200 -0.010 0.000 0.844 285 S HN 0.258 nan 8.310 nan 0.000 0.459 286 Q N 0.898 120.725 119.800 0.044 0.000 2.230 286 Q HA 0.216 4.556 4.340 0.000 0.000 0.202 286 Q C 2.287 178.423 176.000 0.227 0.000 0.963 286 Q CA 0.761 56.650 55.803 0.144 0.000 0.866 286 Q CB -0.541 28.221 28.738 0.041 0.000 0.931 286 Q HN 0.574 nan 8.270 nan 0.000 0.452 287 L N 0.280 121.582 121.223 0.132 0.000 2.109 287 L HA -0.144 4.197 4.340 0.000 0.000 0.207 287 L C 2.328 179.238 176.870 0.068 0.000 1.086 287 L CA 1.035 55.936 54.840 0.101 0.000 0.760 287 L CB -0.120 41.927 42.059 -0.020 0.000 0.910 287 L HN 0.149 nan 8.230 nan 0.000 0.437 288 K N -0.080 120.343 120.400 0.038 0.000 2.103 288 K HA -0.113 4.207 4.320 0.000 0.000 0.204 288 K C 2.012 178.611 176.600 -0.002 0.000 1.052 288 K CA 1.097 57.386 56.287 0.003 0.000 0.945 288 K CB -0.023 32.476 32.500 -0.002 0.000 0.722 288 K HN 0.191 nan 8.250 nan 0.000 0.443 289 I N 1.082 121.676 120.570 0.040 0.000 2.493 289 I HA -0.247 3.924 4.170 0.000 0.000 0.254 289 I C 2.100 178.239 176.117 0.037 0.000 1.160 289 I CA 0.733 62.059 61.300 0.043 0.000 1.445 289 I CB 0.076 38.129 38.000 0.088 0.000 1.086 289 I HN 0.184 nan 8.210 nan 0.000 0.433 290 L N 0.075 121.339 121.223 0.068 0.000 2.095 290 L HA -0.121 4.220 4.340 0.000 0.000 0.204 290 L C 2.389 179.235 176.870 -0.039 0.000 1.080 290 L CA 1.813 56.688 54.840 0.059 0.000 0.759 290 L CB -0.208 41.949 42.059 0.163 0.000 0.914 290 L HN 0.210 nan 8.230 nan 0.000 0.439 291 I N -0.590 119.921 120.570 -0.097 0.000 2.286 291 I HA -0.270 3.901 4.170 0.000 0.000 0.245 291 I C 2.626 178.519 176.117 -0.373 0.000 1.104 291 I CA 0.504 61.628 61.300 -0.293 0.000 1.397 291 I CB -0.311 37.534 38.000 -0.258 0.000 1.072 291 I HN 0.225 nan 8.210 nan 0.000 0.417 292 R N 2.187 122.556 120.500 -0.218 0.000 2.136 292 R HA -0.183 4.158 4.340 0.000 0.000 0.242 292 R C -0.960 175.240 176.300 -0.166 0.000 1.131 292 R CA 2.199 58.191 56.100 -0.180 0.000 0.937 292 R CB -1.983 28.252 30.300 -0.108 0.000 0.863 292 R HN 0.215 nan 8.270 nan 0.000 0.435 293 P HA 0.103 nan 4.420 nan 0.000 0.255 293 P C 0.686 177.936 177.300 -0.084 0.000 1.301 293 P CA 0.814 63.863 63.100 -0.085 0.000 0.817 293 P CB 0.145 31.814 31.700 -0.051 0.000 1.259 294 M N -1.275 118.237 119.600 -0.146 0.000 2.755 294 M HA 0.104 4.584 4.480 0.000 0.000 0.247 294 M C 0.762 177.049 176.300 -0.021 0.000 1.275 294 M CA 1.273 56.512 55.300 -0.102 0.000 1.252 294 M CB 0.378 32.886 32.600 -0.154 0.000 1.215 294 M HN -0.046 nan 8.290 nan 0.000 0.527 295 Y N -3.753 116.536 120.300 -0.018 0.000 2.858 295 Y HA 0.512 5.062 4.550 0.000 0.000 0.270 295 Y C 0.947 176.823 175.900 -0.039 0.000 1.063 295 Y CA 0.128 58.214 58.100 -0.022 0.000 1.263 295 Y CB -0.229 38.223 38.460 -0.013 0.000 1.378 295 Y HN 0.291 nan 8.280 nan 0.000 0.578 296 S N 1.371 116.919 115.700 -0.253 0.000 1.728 296 S HA -0.361 4.109 4.470 0.000 0.000 0.226 296 S C 0.049 174.539 174.600 -0.183 0.000 0.868 296 S CA 2.403 60.475 58.200 -0.214 0.000 1.531 296 S CB -1.796 61.301 63.200 -0.172 0.000 2.005 296 S HN 1.068 nan 8.310 nan 0.000 0.534 297 N N 0.881 119.579 118.700 -0.004 0.000 2.591 297 N HA 0.734 5.474 4.740 0.000 0.000 0.263 297 N C -3.280 172.411 175.510 0.301 0.000 1.308 297 N CA -1.227 51.879 53.050 0.093 0.000 0.837 297 N CB 1.668 40.140 38.487 -0.026 0.000 1.548 297 N HN 0.299 nan 8.380 nan 0.000 0.493 298 P HA 0.420 nan 4.420 nan 0.000 0.281 298 P C -2.677 174.633 177.300 0.017 0.000 1.264 298 P CA -1.515 61.656 63.100 0.118 0.000 0.824 298 P CB 0.326 32.095 31.700 0.116 0.000 1.092 299 P HA 0.069 nan 4.420 nan 0.000 0.265 299 P C 1.226 178.462 177.300 -0.107 0.000 1.222 299 P CA 0.073 63.130 63.100 -0.072 0.000 0.767 299 P CB 0.334 31.975 31.700 -0.097 0.000 0.801 300 M N 2.772 122.327 119.600 -0.075 0.000 2.175 300 M HA -0.164 4.316 4.480 0.000 0.000 0.264 300 M C 1.645 177.870 176.300 -0.125 0.000 1.063 300 M CA 1.488 56.731 55.300 -0.095 0.000 1.119 300 M CB -0.756 31.818 32.600 -0.044 0.000 1.377 300 M HN 0.168 nan 8.290 nan 0.000 0.415 301 N N 1.119 119.756 118.700 -0.106 0.000 2.000 301 N HA -0.163 4.577 4.740 0.000 0.000 0.198 301 N C 1.967 177.389 175.510 -0.146 0.000 1.057 301 N CA 2.322 55.309 53.050 -0.104 0.000 0.858 301 N CB -0.418 38.025 38.487 -0.074 0.000 1.057 301 N HN 0.539 nan 8.380 nan 0.000 0.423 302 G N 0.318 109.017 108.800 -0.168 0.000 2.469 302 G HA2 -0.245 3.715 3.960 0.000 0.000 0.219 302 G HA3 -0.245 3.715 3.960 0.000 0.000 0.219 302 G C 1.527 176.226 174.900 -0.334 0.000 1.150 302 G CA 1.256 46.231 45.100 -0.207 0.000 0.763 302 G HN 0.536 nan 8.290 nan 0.000 0.561 303 A N 0.188 122.731 122.820 -0.462 0.000 1.968 303 A HA 0.108 4.428 4.320 0.000 0.000 0.217 303 A C 2.473 179.860 177.584 -0.328 0.000 1.169 303 A CA 1.165 52.764 52.037 -0.730 0.000 0.638 303 A CB -0.204 18.339 19.000 -0.762 0.000 0.812 303 A HN 0.307 nan 8.150 nan 0.000 0.446 304 R N -0.423 119.949 120.500 -0.215 0.000 2.075 304 R HA 0.061 4.401 4.340 0.000 0.000 0.226 304 R C 1.959 178.190 176.300 -0.116 0.000 1.114 304 R CA 1.261 57.289 56.100 -0.120 0.000 0.972 304 R CB -0.489 29.755 30.300 -0.095 0.000 0.869 304 R HN 0.574 nan 8.270 nan 0.000 0.437 305 I N 0.904 121.387 120.570 -0.145 0.000 2.163 305 I HA -0.234 3.936 4.170 0.000 0.000 0.240 305 I C 2.724 178.734 176.117 -0.179 0.000 1.081 305 I CA 1.287 62.503 61.300 -0.140 0.000 1.353 305 I CB -0.642 37.279 38.000 -0.132 0.000 1.054 305 I HN 0.091 nan 8.210 nan 0.000 0.407 306 A N 0.311 122.992 122.820 -0.232 0.000 1.873 306 A HA -0.315 4.005 4.320 0.000 0.000 0.218 306 A C 2.532 179.973 177.584 -0.239 0.000 1.193 306 A CA 2.692 54.537 52.037 -0.320 0.000 0.629 306 A CB -1.109 17.647 19.000 -0.406 0.000 0.826 306 A HN 0.445 nan 8.150 nan 0.000 0.447 307 S N -1.033 114.622 115.700 -0.075 0.000 2.359 307 S HA -0.159 4.312 4.470 0.000 0.000 0.224 307 S C 1.935 176.489 174.600 -0.076 0.000 1.035 307 S CA 1.649 59.829 58.200 -0.033 0.000 1.018 307 S CB -0.461 62.781 63.200 0.070 0.000 0.876 307 S HN 0.376 nan 8.310 nan 0.000 0.448 308 L N 1.591 122.766 121.223 -0.080 0.000 2.042 308 L HA 0.050 4.390 4.340 0.000 0.000 0.210 308 L C 2.170 178.990 176.870 -0.083 0.000 1.076 308 L CA 1.620 56.419 54.840 -0.068 0.000 0.749 308 L CB -0.773 41.247 42.059 -0.065 0.000 0.893 308 L HN 0.444 nan 8.230 nan 0.000 0.432 309 I N -1.597 118.893 120.570 -0.133 0.000 2.133 309 I HA -0.326 3.844 4.170 0.000 0.000 0.238 309 I C 2.378 178.401 176.117 -0.156 0.000 1.074 309 I CA 1.174 62.377 61.300 -0.160 0.000 1.342 309 I CB -0.311 37.511 38.000 -0.298 0.000 1.053 309 I HN 0.197 nan 8.210 nan 0.000 0.404 310 L N 0.544 121.630 121.223 -0.229 0.000 2.042 310 L HA -0.226 4.114 4.340 0.000 0.000 0.210 310 L C 1.740 178.562 176.870 -0.080 0.000 1.076 310 L CA 1.418 56.150 54.840 -0.180 0.000 0.749 310 L CB -0.593 41.326 42.059 -0.234 0.000 0.893 310 L HN 0.372 nan 8.230 nan 0.000 0.432 311 N N -0.995 117.663 118.700 -0.069 0.000 2.336 311 N HA 0.010 4.750 4.740 0.000 0.000 0.189 311 N C -0.130 175.369 175.510 -0.019 0.000 1.113 311 N CA 0.352 53.381 53.050 -0.034 0.000 0.858 311 N CB 0.443 38.914 38.487 -0.027 0.000 0.970 311 N HN 0.155 nan 8.380 nan 0.000 0.471 312 T N 1.485 116.027 114.554 -0.019 0.000 2.893 312 T HA 0.238 4.588 4.350 0.000 0.000 0.324 312 T C -1.804 172.901 174.700 0.009 0.000 1.082 312 T CA -1.460 60.636 62.100 -0.007 0.000 0.983 312 T CB 2.388 71.249 68.868 -0.012 0.000 1.005 312 T HN -0.119 nan 8.240 nan 0.000 0.475 313 P HA -0.217 nan 4.420 nan 0.000 0.222 313 P C 1.227 178.546 177.300 0.030 0.000 1.157 313 P CA 1.371 64.484 63.100 0.021 0.000 0.905 313 P CB 0.289 31.998 31.700 0.014 0.000 0.792 314 E N -1.816 118.400 120.200 0.026 0.000 2.371 314 E HA 0.033 4.383 4.350 0.000 0.000 0.194 314 E C 1.869 178.496 176.600 0.046 0.000 1.012 314 E CA 0.477 56.896 56.400 0.031 0.000 0.860 314 E CB -0.649 29.064 29.700 0.022 0.000 0.811 314 E HN 0.259 nan 8.360 nan 0.000 0.502 315 L N -0.285 120.964 121.223 0.043 0.000 2.202 315 L HA 0.107 4.447 4.340 0.000 0.000 0.205 315 L C 2.496 179.438 176.870 0.119 0.000 1.083 315 L CA 0.459 55.332 54.840 0.056 0.000 0.790 315 L CB -0.162 41.904 42.059 0.012 0.000 0.942 315 L HN 0.044 nan 8.230 nan 0.000 0.452 316 R N 1.399 121.963 120.500 0.106 0.000 2.073 316 R HA -0.199 4.142 4.340 0.000 0.000 0.234 316 R C 2.256 178.688 176.300 0.220 0.000 1.134 316 R CA 1.816 58.039 56.100 0.204 0.000 0.952 316 R CB -0.006 30.384 30.300 0.150 0.000 0.850 316 R HN 0.342 nan 8.270 nan 0.000 0.433 317 K N 0.399 120.869 120.400 0.116 0.000 2.009 317 K HA -0.215 4.106 4.320 0.000 0.000 0.210 317 K C 2.107 178.745 176.600 0.064 0.000 1.049 317 K CA 1.936 58.263 56.287 0.066 0.000 0.929 317 K CB -0.359 32.161 32.500 0.035 0.000 0.714 317 K HN 0.278 nan 8.250 nan 0.000 0.440 318 E N 0.636 120.889 120.200 0.087 0.000 2.051 318 E HA -0.241 4.110 4.350 0.000 0.000 0.192 318 E C 1.877 178.550 176.600 0.122 0.000 0.991 318 E CA 1.264 57.714 56.400 0.083 0.000 0.799 318 E CB -0.243 29.508 29.700 0.085 0.000 0.748 318 E HN 0.469 nan 8.360 nan 0.000 0.449 319 W N 1.264 122.557 121.300 -0.012 0.000 2.321 319 W HA -0.220 4.441 4.660 0.001 0.000 0.306 319 W C 1.675 178.176 176.519 -0.030 0.000 1.217 319 W CA 1.811 59.147 57.345 -0.015 0.000 1.257 319 W CB -0.526 28.927 29.460 -0.013 0.000 1.145 319 W HN 0.143 nan 8.180 nan 0.000 0.509 320 L N -0.398 120.692 121.223 -0.222 0.000 2.141 320 L HA -0.201 4.139 4.340 0.000 0.000 0.209 320 L C 2.258 178.948 176.870 -0.300 0.000 1.094 320 L CA 1.005 55.588 54.840 -0.428 0.000 0.763 320 L CB -0.991 40.918 42.059 -0.250 0.000 0.908 320 L HN -0.156 nan 8.230 nan 0.000 0.437 321 V N -0.280 119.540 119.914 -0.157 0.000 2.548 321 V HA -0.206 3.914 4.120 0.000 0.000 0.249 321 V C 2.256 178.278 176.094 -0.120 0.000 1.055 321 V CA 1.519 63.752 62.300 -0.111 0.000 1.065 321 V CB -0.350 31.446 31.823 -0.045 0.000 0.681 321 V HN 0.470 nan 8.190 nan 0.000 0.462 322 E N -0.098 120.037 120.200 -0.109 0.000 2.152 322 E HA -0.111 4.239 4.350 0.000 0.000 0.192 322 E C 2.194 178.678 176.600 -0.194 0.000 0.983 322 E CA 1.079 57.446 56.400 -0.055 0.000 0.818 322 E CB -0.059 29.694 29.700 0.088 0.000 0.758 322 E HN 0.479 nan 8.360 nan 0.000 0.467 323 V N 1.436 121.112 119.914 -0.396 0.000 2.667 323 V HA -0.189 3.931 4.120 0.000 0.000 0.252 323 V C 2.030 177.825 176.094 -0.499 0.000 1.065 323 V CA 1.491 63.446 62.300 -0.575 0.000 1.083 323 V CB -0.301 31.023 31.823 -0.831 0.000 0.692 323 V HN 0.118 nan 8.190 nan 0.000 0.468 324 K N 0.577 120.764 120.400 -0.355 0.000 2.062 324 K HA -0.010 4.310 4.320 0.000 0.000 0.205 324 K C 2.281 178.760 176.600 -0.202 0.000 1.051 324 K CA 1.271 57.403 56.287 -0.258 0.000 0.941 324 K CB -0.662 31.724 32.500 -0.189 0.000 0.719 324 K HN 0.500 nan 8.250 nan 0.000 0.440 325 G N 0.951 109.649 108.800 -0.170 0.000 2.440 325 G HA2 -0.266 3.694 3.960 0.000 0.000 0.218 325 G HA3 -0.266 3.694 3.960 0.000 0.000 0.218 325 G C 1.460 176.284 174.900 -0.127 0.000 1.154 325 G CA 0.895 45.926 45.100 -0.115 0.000 0.767 325 G HN 0.143 nan 8.290 nan 0.000 0.552 326 M N 0.589 120.047 119.600 -0.238 0.000 2.132 326 M HA 0.067 4.548 4.480 0.000 0.000 0.263 326 M C 3.052 179.273 176.300 -0.131 0.000 1.065 326 M CA 1.284 56.376 55.300 -0.347 0.000 1.122 326 M CB -0.180 32.005 32.600 -0.692 0.000 1.365 326 M HN 0.312 nan 8.290 nan 0.000 0.411 327 A N 0.309 123.005 122.820 -0.207 0.000 1.930 327 A HA -0.155 4.165 4.320 0.000 0.000 0.217 327 A C 1.705 179.277 177.584 -0.020 0.000 1.175 327 A CA 1.725 53.708 52.037 -0.092 0.000 0.627 327 A CB -0.587 18.295 19.000 -0.196 0.000 0.815 327 A HN 0.345 nan 8.150 nan 0.000 0.443 328 D N -0.664 119.708 120.400 -0.046 0.000 2.117 328 D HA -0.136 4.504 4.640 0.000 0.000 0.197 328 D C 2.089 178.397 176.300 0.013 0.000 0.987 328 D CA 1.062 55.049 54.000 -0.022 0.000 0.829 328 D CB -0.309 40.469 40.800 -0.037 0.000 0.961 328 D HN 0.434 nan 8.370 nan 0.000 0.460 329 R N 0.411 120.933 120.500 0.037 0.000 2.092 329 R HA -0.041 4.299 4.340 0.000 0.000 0.231 329 R C 2.378 178.732 176.300 0.090 0.000 1.119 329 R CA 0.649 56.792 56.100 0.071 0.000 0.970 329 R CB -0.206 30.166 30.300 0.121 0.000 0.864 329 R HN 0.197 nan 8.270 nan 0.000 0.440 330 I N 0.383 121.030 120.570 0.129 0.000 2.315 330 I HA -0.276 3.894 4.170 0.000 0.000 0.248 330 I C 2.209 178.363 176.117 0.061 0.000 1.117 330 I CA 1.099 62.467 61.300 0.113 0.000 1.404 330 I CB -0.195 37.894 38.000 0.148 0.000 1.071 330 I HN 0.171 nan 8.210 nan 0.000 0.419 331 I N 0.456 121.057 120.570 0.051 0.000 2.179 331 I HA -0.322 3.848 4.170 0.000 0.000 0.242 331 I C 2.833 178.963 176.117 0.022 0.000 1.088 331 I CA 1.823 63.142 61.300 0.032 0.000 1.357 331 I CB -0.298 37.714 38.000 0.020 0.000 1.051 331 I HN 0.283 nan 8.210 nan 0.000 0.409 332 S N 0.582 116.293 115.700 0.020 0.000 2.419 332 S HA -0.176 4.295 4.470 0.000 0.000 0.233 332 S C 2.085 176.689 174.600 0.007 0.000 1.016 332 S CA 0.995 59.201 58.200 0.010 0.000 0.974 332 S CB -0.103 63.101 63.200 0.007 0.000 0.786 332 S HN 0.253 nan 8.310 nan 0.000 0.492 333 M N 1.141 120.748 119.600 0.012 0.000 2.200 333 M HA 0.105 4.585 4.480 0.000 0.000 0.265 333 M C 2.356 178.653 176.300 -0.005 0.000 1.066 333 M CA 1.049 56.349 55.300 0.001 0.000 1.127 333 M CB -1.168 31.433 32.600 0.001 0.000 1.379 333 M HN 0.420 nan 8.290 nan 0.000 0.420 334 R N -0.299 120.204 120.500 0.007 0.000 2.070 334 R HA -0.104 4.236 4.340 0.000 0.000 0.233 334 R C 2.276 178.574 176.300 -0.004 0.000 1.137 334 R CA 1.957 58.059 56.100 0.005 0.000 0.945 334 R CB -1.007 29.308 30.300 0.024 0.000 0.845 334 R HN 0.324 nan 8.270 nan 0.000 0.430 335 T N 1.378 115.934 114.554 0.003 0.000 2.597 335 T HA -0.257 4.094 4.350 0.000 0.000 0.267 335 T C 1.894 176.589 174.700 -0.009 0.000 1.053 335 T CA 1.628 63.730 62.100 0.002 0.000 1.165 335 T CB -0.270 68.601 68.868 0.004 0.000 0.863 335 T HN 0.363 nan 8.240 nan 0.000 0.427 336 Q N -0.187 119.604 119.800 -0.015 0.000 2.181 336 Q HA -0.075 4.266 4.340 0.000 0.000 0.205 336 Q C 2.327 178.301 176.000 -0.043 0.000 0.980 336 Q CA 0.990 56.780 55.803 -0.023 0.000 0.862 336 Q CB -0.260 28.467 28.738 -0.018 0.000 0.905 336 Q HN 0.337 nan 8.270 nan 0.000 0.429 337 L N -0.421 120.768 121.223 -0.056 0.000 2.044 337 L HA -0.125 4.215 4.340 0.000 0.000 0.205 337 L C 2.080 178.867 176.870 -0.137 0.000 1.075 337 L CA 1.297 56.075 54.840 -0.104 0.000 0.747 337 L CB -0.377 41.613 42.059 -0.115 0.000 0.903 337 L HN -0.039 nan 8.230 nan 0.000 0.435 338 V N -1.186 118.677 119.914 -0.085 0.000 2.407 338 V HA -0.260 3.860 4.120 0.000 0.000 0.248 338 V C 2.754 178.834 176.094 -0.023 0.000 1.055 338 V CA 1.778 64.054 62.300 -0.040 0.000 1.049 338 V CB -0.490 31.354 31.823 0.035 0.000 0.662 338 V HN 0.621 nan 8.190 nan 0.000 0.455 339 S N 0.178 115.863 115.700 -0.026 0.000 2.368 339 S HA -0.232 4.239 4.470 0.000 0.000 0.225 339 S C 1.779 176.356 174.600 -0.039 0.000 1.030 339 S CA 2.298 60.487 58.200 -0.019 0.000 0.999 339 S CB -0.483 62.707 63.200 -0.016 0.000 0.844 339 S HN 0.749 nan 8.310 nan 0.000 0.459 340 N N 0.281 118.942 118.700 -0.065 0.000 2.270 340 N HA 0.128 4.868 4.740 0.000 0.000 0.181 340 N C 1.701 177.141 175.510 -0.117 0.000 1.016 340 N CA 0.955 53.959 53.050 -0.078 0.000 0.870 340 N CB -0.146 38.295 38.487 -0.077 0.000 0.979 340 N HN 0.298 nan 8.380 nan 0.000 0.431 341 L N 1.225 122.353 121.223 -0.157 0.000 2.046 341 L HA -0.158 4.183 4.340 0.000 0.000 0.208 341 L C 2.090 178.896 176.870 -0.105 0.000 1.077 341 L CA 1.197 55.914 54.840 -0.204 0.000 0.747 341 L CB -0.231 41.586 42.059 -0.405 0.000 0.896 341 L HN 0.173 nan 8.230 nan 0.000 0.432 342 K N 0.062 120.443 120.400 -0.033 0.000 2.057 342 K HA -0.214 4.106 4.320 0.000 0.000 0.206 342 K C 2.071 178.634 176.600 -0.062 0.000 1.050 342 K CA 1.128 57.407 56.287 -0.013 0.000 0.935 342 K CB -0.360 32.148 32.500 0.013 0.000 0.715 342 K HN 0.232 nan 8.250 nan 0.000 0.439 343 K N 1.875 122.237 120.400 -0.062 0.000 2.103 343 K HA -0.175 4.145 4.320 0.000 0.000 0.207 343 K C 1.472 178.019 176.600 -0.089 0.000 1.048 343 K CA 1.456 57.708 56.287 -0.058 0.000 0.930 343 K CB 0.088 32.564 32.500 -0.041 0.000 0.716 343 K HN 0.101 nan 8.250 nan 0.000 0.444 344 E N -0.307 119.800 120.200 -0.156 0.000 2.358 344 E HA -0.039 4.311 4.350 0.000 0.000 0.195 344 E C 0.866 177.231 176.600 -0.392 0.000 1.010 344 E CA 0.955 57.218 56.400 -0.228 0.000 0.856 344 E CB 0.135 29.682 29.700 -0.256 0.000 0.795 344 E HN 0.654 nan 8.360 nan 0.000 0.504 345 G N 1.807 110.408 108.800 -0.331 0.000 2.141 345 G HA2 -0.230 3.731 3.960 0.000 0.000 0.195 345 G HA3 -0.230 3.731 3.960 0.000 0.000 0.195 345 G C 0.179 174.936 174.900 -0.238 0.000 1.012 345 G CA 0.350 45.315 45.100 -0.225 0.000 0.696 345 G HN 0.177 nan 8.290 nan 0.000 0.508 346 S N -0.155 115.401 115.700 -0.241 0.000 2.525 346 S HA 0.430 4.900 4.470 0.000 0.000 0.285 346 S C 1.602 176.257 174.600 0.093 0.000 1.283 346 S CA 0.762 59.026 58.200 0.108 0.000 1.072 346 S CB 1.048 64.509 63.200 0.436 0.000 0.867 346 S HN 0.609 nan 8.310 nan 0.000 0.492 347 S N 3.117 118.788 115.700 -0.047 0.000 2.522 347 S HA 0.064 4.534 4.470 0.000 0.000 0.227 347 S C 0.260 174.642 174.600 -0.364 0.000 0.986 347 S CA 0.346 58.411 58.200 -0.226 0.000 0.929 347 S CB -0.206 62.804 63.200 -0.317 0.000 0.769 347 S HN 0.826 nan 8.310 nan 0.000 0.529 348 H N 1.215 120.306 119.070 0.035 0.000 2.547 348 H HA 0.313 4.869 4.556 0.000 0.000 0.362 348 H C 0.295 175.393 175.328 -0.383 0.000 1.181 348 H CA -0.507 55.385 56.048 -0.260 0.000 1.376 348 H CB 0.330 29.743 29.762 -0.583 0.000 1.488 348 H HN 0.040 nan 8.280 nan 0.000 0.583 349 N N 1.683 120.204 118.700 -0.299 0.000 2.406 349 N HA -0.019 4.722 4.740 0.000 0.000 0.251 349 N C -0.955 174.371 175.510 -0.307 0.000 1.069 349 N CA -0.322 52.618 53.050 -0.184 0.000 0.947 349 N CB 0.185 38.615 38.487 -0.095 0.000 1.111 349 N HN 0.604 nan 8.380 nan 0.000 0.497 350 W N 2.149 123.514 121.300 0.109 0.000 3.102 350 W HA 0.218 4.878 4.660 0.000 0.000 0.401 350 W C 1.741 178.188 176.519 -0.119 0.000 1.070 350 W CA -0.532 56.783 57.345 -0.050 0.000 1.921 350 W CB 0.314 29.730 29.460 -0.073 0.000 1.118 350 W HN 0.609 nan 8.180 nan 0.000 0.647 351 Q N 0.925 120.840 119.800 0.191 0.000 2.217 351 Q HA -0.315 4.025 4.340 0.000 0.000 0.209 351 Q C 2.336 178.440 176.000 0.173 0.000 0.988 351 Q CA 2.497 58.397 55.803 0.161 0.000 0.878 351 Q CB -0.235 28.583 28.738 0.134 0.000 0.909 351 Q HN 0.474 nan 8.270 nan 0.000 0.424 352 H N -0.601 118.552 119.070 0.138 0.000 2.421 352 H HA -0.120 4.436 4.556 0.000 0.000 0.298 352 H C 2.029 177.468 175.328 0.184 0.000 1.087 352 H CA 1.431 57.575 56.048 0.160 0.000 1.330 352 H CB -0.813 29.055 29.762 0.178 0.000 1.388 352 H HN 0.389 nan 8.280 nan 0.000 0.526 353 I N 1.821 122.326 120.570 -0.108 0.000 2.151 353 I HA -0.277 3.894 4.170 0.000 0.000 0.243 353 I C 2.458 178.606 176.117 0.052 0.000 1.080 353 I CA 2.417 63.706 61.300 -0.019 0.000 1.339 353 I CB -0.341 37.629 38.000 -0.050 0.000 1.039 353 I HN 0.462 nan 8.210 nan 0.000 0.409 354 T N -3.856 110.732 114.554 0.057 0.000 3.057 354 T HA 0.026 4.377 4.350 0.000 0.000 0.254 354 T C 1.350 176.096 174.700 0.077 0.000 1.094 354 T CA 0.328 62.464 62.100 0.060 0.000 1.088 354 T CB -0.067 68.830 68.868 0.050 0.000 0.934 354 T HN 0.135 nan 8.240 nan 0.000 0.497 355 D N 1.589 122.052 120.400 0.105 0.000 2.137 355 D HA 0.069 4.710 4.640 0.000 0.000 0.202 355 D C 1.028 177.401 176.300 0.122 0.000 0.970 355 D CA 0.718 54.785 54.000 0.112 0.000 0.837 355 D CB -0.239 40.644 40.800 0.139 0.000 0.981 355 D HN 0.514 nan 8.370 nan 0.000 0.475 356 Q N 0.024 119.916 119.800 0.154 0.000 2.395 356 Q HA 0.286 4.626 4.340 0.000 0.000 0.271 356 Q C -0.142 175.932 176.000 0.124 0.000 1.026 356 Q CA 0.036 55.937 55.803 0.163 0.000 0.900 356 Q CB 0.985 29.851 28.738 0.213 0.000 1.266 356 Q HN 0.211 nan 8.270 nan 0.000 0.430 357 I N -1.687 118.956 120.570 0.121 0.000 2.910 357 I HA 0.917 5.087 4.170 0.000 0.000 0.310 357 I C 0.469 176.626 176.117 0.068 0.000 1.043 357 I CA -0.289 61.068 61.300 0.095 0.000 1.053 357 I CB 1.731 39.792 38.000 0.102 0.000 1.242 357 I HN 0.704 nan 8.210 nan 0.000 0.452 358 G N 2.596 111.424 108.800 0.047 0.000 2.472 358 G HA2 -0.149 3.811 3.960 0.000 0.000 0.205 358 G HA3 -0.149 3.811 3.960 0.000 0.000 0.205 358 G C 0.014 174.831 174.900 -0.138 0.000 1.270 358 G CA -0.148 44.915 45.100 -0.062 0.000 0.974 358 G HN 0.727 nan 8.290 nan 0.000 0.542 359 M N 0.007 119.337 119.600 -0.450 0.000 2.509 359 M HA 0.352 4.832 4.480 0.000 0.000 0.250 359 M C 0.269 176.174 176.300 -0.658 0.000 1.132 359 M CA 0.911 55.825 55.300 -0.643 0.000 1.080 359 M CB 0.057 32.021 32.600 -1.061 0.000 1.408 359 M HN 0.283 nan 8.290 nan 0.000 0.484 360 F N -1.466 118.453 119.950 -0.052 0.000 2.740 360 F HA 0.579 5.106 4.527 0.000 0.000 0.357 360 F C -0.286 175.548 175.800 0.056 0.000 1.141 360 F CA -1.559 56.446 58.000 0.008 0.000 1.044 360 F CB 0.876 39.879 39.000 0.005 0.000 1.430 360 F HN -0.245 nan 8.300 nan 0.000 0.518 361 C N 0.836 120.350 119.300 0.357 0.000 2.609 361 C HA 0.675 5.135 4.460 0.000 0.000 0.313 361 C C -1.439 173.778 174.990 0.378 0.000 1.175 361 C CA -0.755 58.440 59.018 0.295 0.000 1.434 361 C CB 0.359 28.218 27.740 0.197 0.000 2.005 361 C HN 0.650 nan 8.230 nan 0.000 0.471 362 F N 5.355 125.407 119.950 0.171 0.000 2.319 362 F HA 0.297 4.824 4.527 0.000 0.000 0.356 362 F C 1.734 177.692 175.800 0.264 0.000 1.100 362 F CA -0.210 57.857 58.000 0.111 0.000 1.220 362 F CB 0.900 39.874 39.000 -0.043 0.000 1.506 362 F HN 0.826 nan 8.300 nan 0.000 0.512 363 T N -0.512 114.171 114.554 0.215 0.000 2.803 363 T HA 0.033 4.383 4.350 0.000 0.000 0.269 363 T C 1.884 176.707 174.700 0.205 0.000 1.052 363 T CA 1.342 63.634 62.100 0.320 0.000 1.136 363 T CB -0.509 68.510 68.868 0.251 0.000 0.864 363 T HN 1.095 nan 8.240 nan 0.000 0.467 364 G N 0.917 109.651 108.800 -0.109 0.000 2.195 364 G HA2 -0.199 3.761 3.960 0.000 0.000 0.246 364 G HA3 -0.199 3.761 3.960 0.000 0.000 0.246 364 G C 0.033 174.873 174.900 -0.100 0.000 0.984 364 G CA 0.031 45.038 45.100 -0.156 0.000 0.633 364 G HN 0.672 nan 8.290 nan 0.000 0.525 365 L N 0.884 122.088 121.223 -0.031 0.000 2.514 365 L HA 0.297 4.637 4.340 0.000 0.000 0.280 365 L C 1.046 177.885 176.870 -0.052 0.000 1.223 365 L CA 0.244 55.077 54.840 -0.013 0.000 0.864 365 L CB 0.410 42.483 42.059 0.022 0.000 1.118 365 L HN 0.215 nan 8.230 nan 0.000 0.494 366 K N 3.611 123.988 120.400 -0.040 0.000 2.090 366 K HA 0.251 4.571 4.320 0.000 0.000 0.250 366 K C -1.750 174.837 176.600 -0.023 0.000 1.004 366 K CA -1.345 54.920 56.287 -0.037 0.000 0.919 366 K CB 0.177 32.657 32.500 -0.034 0.000 1.045 366 K HN 0.229 nan 8.250 nan 0.000 0.471 367 P HA -0.154 nan 4.420 nan 0.000 0.219 367 P C 0.136 177.432 177.300 -0.006 0.000 1.146 367 P CA 1.199 64.294 63.100 -0.008 0.000 0.808 367 P CB 0.255 31.953 31.700 -0.003 0.000 0.779 368 E N -0.372 119.823 120.200 -0.008 0.000 2.107 368 E HA -0.156 4.194 4.350 0.000 0.000 0.191 368 E C 2.083 178.680 176.600 -0.006 0.000 0.982 368 E CA 1.064 57.461 56.400 -0.006 0.000 0.809 368 E CB -0.728 28.968 29.700 -0.007 0.000 0.756 368 E HN 0.417 nan 8.360 nan 0.000 0.459 369 Q N -0.010 119.785 119.800 -0.008 0.000 2.123 369 Q HA -0.039 4.301 4.340 0.000 0.000 0.199 369 Q C 2.189 178.185 176.000 -0.006 0.000 0.966 369 Q CA 1.007 56.807 55.803 -0.006 0.000 0.845 369 Q CB 0.029 28.762 28.738 -0.008 0.000 0.907 369 Q HN 0.130 nan 8.270 nan 0.000 0.439 370 V N 1.245 121.154 119.914 -0.008 0.000 2.358 370 V HA -0.257 3.863 4.120 0.000 0.000 0.246 370 V C 2.135 178.217 176.094 -0.021 0.000 1.047 370 V CA 1.965 64.259 62.300 -0.010 0.000 1.035 370 V CB -0.378 31.444 31.823 -0.002 0.000 0.658 370 V HN 0.373 nan 8.190 nan 0.000 0.452 371 E N -0.162 120.029 120.200 -0.015 0.000 2.051 371 E HA -0.229 4.122 4.350 0.000 0.000 0.192 371 E C 2.515 179.103 176.600 -0.021 0.000 0.991 371 E CA 1.257 57.645 56.400 -0.019 0.000 0.799 371 E CB -0.062 29.633 29.700 -0.008 0.000 0.748 371 E HN 0.417 nan 8.360 nan 0.000 0.449 372 R N -0.114 120.385 120.500 -0.002 0.000 2.092 372 R HA -0.124 4.216 4.340 0.000 0.000 0.231 372 R C 2.330 178.665 176.300 0.058 0.000 1.119 372 R CA 0.581 56.691 56.100 0.017 0.000 0.970 372 R CB -0.182 30.138 30.300 0.034 0.000 0.864 372 R HN 0.198 nan 8.270 nan 0.000 0.440 373 L N 0.445 121.699 121.223 0.051 0.000 2.012 373 L HA -0.178 4.162 4.340 0.000 0.000 0.210 373 L C 2.040 178.933 176.870 0.038 0.000 1.073 373 L CA 1.945 56.833 54.840 0.080 0.000 0.748 373 L CB -0.973 41.083 42.059 -0.005 0.000 0.891 373 L HN 0.130 nan 8.230 nan 0.000 0.431 374 T N -1.056 113.434 114.554 -0.107 0.000 2.737 374 T HA -0.188 4.162 4.350 0.000 0.000 0.265 374 T C 1.953 176.527 174.700 -0.209 0.000 1.038 374 T CA 1.562 63.459 62.100 -0.337 0.000 1.144 374 T CB 0.043 68.660 68.868 -0.418 0.000 0.866 374 T HN 0.255 nan 8.240 nan 0.000 0.434 375 K N 0.682 121.022 120.400 -0.100 0.000 2.076 375 K HA -0.013 4.307 4.320 0.000 0.000 0.204 375 K C 2.105 178.666 176.600 -0.065 0.000 1.051 375 K CA 1.140 57.393 56.287 -0.057 0.000 0.949 375 K CB 0.116 32.591 32.500 -0.041 0.000 0.726 375 K HN 0.338 nan 8.250 nan 0.000 0.443 376 E N -1.144 119.006 120.200 -0.084 0.000 2.216 376 E HA -0.028 4.322 4.350 0.000 0.000 0.192 376 E C 1.089 177.443 176.600 -0.411 0.000 0.973 376 E CA 0.642 56.882 56.400 -0.268 0.000 0.851 376 E CB 0.262 29.724 29.700 -0.397 0.000 0.804 376 E HN 0.253 nan 8.360 nan 0.000 0.477 377 F N -0.173 119.788 119.950 0.018 0.000 2.706 377 F HA 0.242 4.769 4.527 0.000 0.000 0.308 377 F C 0.626 176.547 175.800 0.201 0.000 1.095 377 F CA -0.173 57.891 58.000 0.106 0.000 1.244 377 F CB 0.886 39.852 39.000 -0.057 0.000 1.063 377 F HN -0.304 nan 8.300 nan 0.000 0.582 378 S N 1.209 117.040 115.700 0.218 0.000 3.698 378 S HA -0.200 4.271 4.470 0.000 0.000 0.338 378 S C 0.008 174.789 174.600 0.303 0.000 1.089 378 S CA 0.156 58.479 58.200 0.206 0.000 0.991 378 S CB -1.882 61.483 63.200 0.274 0.000 0.909 378 S HN 0.288 nan 8.310 nan 0.000 0.485 379 I N 1.871 122.531 120.570 0.150 0.000 2.328 379 I HA 0.342 4.512 4.170 0.000 0.000 0.287 379 I C -0.329 175.784 176.117 -0.008 0.000 1.012 379 I CA -0.467 60.944 61.300 0.185 0.000 1.195 379 I CB 0.765 38.845 38.000 0.134 0.000 1.350 379 I HN 0.147 nan 8.210 nan 0.000 0.464 380 Y N 7.584 127.991 120.300 0.178 0.000 2.341 380 Y HA 0.564 5.114 4.550 0.000 0.000 0.340 380 Y C 0.436 176.384 175.900 0.080 0.000 0.997 380 Y CA -0.632 57.553 58.100 0.140 0.000 1.149 380 Y CB 1.133 39.714 38.460 0.202 0.000 1.171 380 Y HN 0.474 nan 8.280 nan 0.000 0.494 381 M N 0.103 119.806 119.600 0.171 0.000 2.744 381 M HA 0.720 5.200 4.480 0.000 0.000 0.283 381 M C -0.705 175.663 176.300 0.113 0.000 1.275 381 M CA -1.087 54.288 55.300 0.125 0.000 0.796 381 M CB 1.940 34.593 32.600 0.089 0.000 1.739 381 M HN 0.437 nan 8.290 nan 0.000 0.454 382 T N -1.289 113.319 114.554 0.091 0.000 2.882 382 T HA 0.378 4.728 4.350 0.000 0.000 0.287 382 T C 0.767 175.505 174.700 0.063 0.000 1.014 382 T CA -0.832 61.312 62.100 0.075 0.000 1.049 382 T CB 0.971 69.872 68.868 0.055 0.000 1.001 382 T HN 0.647 nan 8.240 nan 0.000 0.525 383 K N 0.964 121.396 120.400 0.053 0.000 2.362 383 K HA -0.070 4.251 4.320 0.000 0.000 0.200 383 K C 1.471 178.091 176.600 0.033 0.000 1.046 383 K CA 0.971 57.281 56.287 0.038 0.000 0.952 383 K CB -0.505 32.014 32.500 0.031 0.000 0.753 383 K HN 0.844 nan 8.250 nan 0.000 0.466 384 D N -0.594 119.844 120.400 0.062 0.000 2.363 384 D HA 0.001 4.641 4.640 0.000 0.000 0.226 384 D C 1.090 177.382 176.300 -0.013 0.000 1.020 384 D CA 0.783 54.832 54.000 0.083 0.000 0.892 384 D CB -0.157 40.772 40.800 0.215 0.000 0.900 384 D HN 0.215 nan 8.370 nan 0.000 0.531 385 G N 0.498 109.290 108.800 -0.013 0.000 2.176 385 G HA2 -0.341 3.619 3.960 0.000 0.000 0.253 385 G HA3 -0.341 3.619 3.960 0.000 0.000 0.253 385 G C 0.283 175.201 174.900 0.029 0.000 0.979 385 G CA -0.033 45.034 45.100 -0.055 0.000 0.641 385 G HN 0.569 nan 8.290 nan 0.000 0.530 386 R N 0.811 121.400 120.500 0.149 0.000 2.401 386 R HA 0.507 4.847 4.340 0.000 0.000 0.299 386 R C 0.707 177.097 176.300 0.150 0.000 1.064 386 R CA 0.043 56.273 56.100 0.217 0.000 1.000 386 R CB -0.031 30.331 30.300 0.104 0.000 0.973 386 R HN 0.657 nan 8.270 nan 0.000 0.438 387 I N 0.298 120.991 120.570 0.204 0.000 2.569 387 I HA 0.360 4.530 4.170 0.000 0.000 0.296 387 I C -0.343 175.980 176.117 0.344 0.000 1.028 387 I CA -0.667 60.754 61.300 0.202 0.000 1.082 387 I CB 2.299 40.371 38.000 0.119 0.000 1.264 387 I HN 0.371 nan 8.210 nan 0.000 0.429 388 S N 4.222 120.109 115.700 0.311 0.000 2.409 388 S HA 0.256 4.726 4.470 0.000 0.000 0.308 388 S C 0.702 175.340 174.600 0.064 0.000 1.080 388 S CA -0.566 57.786 58.200 0.254 0.000 1.081 388 S CB 0.957 64.273 63.200 0.194 0.000 1.009 388 S HN 0.647 nan 8.310 nan 0.000 0.502 389 V N 5.653 125.585 119.914 0.031 0.000 2.809 389 V HA -0.027 4.094 4.120 0.000 0.000 0.256 389 V C 2.523 178.603 176.094 -0.023 0.000 1.080 389 V CA 1.988 64.292 62.300 0.007 0.000 1.102 389 V CB -0.901 30.938 31.823 0.026 0.000 0.705 389 V HN 0.976 nan 8.190 nan 0.000 0.475 390 A N 0.089 122.873 122.820 -0.060 0.000 2.024 390 A HA -0.116 4.204 4.320 0.000 0.000 0.220 390 A C 2.116 179.644 177.584 -0.093 0.000 1.164 390 A CA 1.783 53.816 52.037 -0.007 0.000 0.643 390 A CB -0.800 18.190 19.000 -0.016 0.000 0.806 390 A HN 0.612 nan 8.150 nan 0.000 0.451 391 G N -1.053 107.689 108.800 -0.097 0.000 3.181 391 G HA2 0.389 4.349 3.960 0.000 0.000 0.219 391 G HA3 0.389 4.349 3.960 0.000 0.000 0.219 391 G C 0.182 175.024 174.900 -0.096 0.000 1.182 391 G CA 0.279 45.305 45.100 -0.124 0.000 0.791 391 G HN 0.243 nan 8.290 nan 0.000 0.537 392 V N 0.577 120.447 119.914 -0.075 0.000 2.539 392 V HA 0.738 4.858 4.120 0.000 0.000 0.292 392 V C 0.380 176.434 176.094 -0.067 0.000 1.045 392 V CA -0.664 61.609 62.300 -0.044 0.000 0.945 392 V CB 1.267 33.076 31.823 -0.022 0.000 0.993 392 V HN 0.329 nan 8.190 nan 0.000 0.464 393 A N 2.657 125.450 122.820 -0.045 0.000 2.386 393 A HA 0.637 4.957 4.320 0.000 0.000 0.308 393 A C 1.070 178.639 177.584 -0.025 0.000 1.128 393 A CA -0.237 51.769 52.037 -0.051 0.000 0.789 393 A CB 1.432 20.401 19.000 -0.051 0.000 1.325 393 A HN 0.735 nan 8.150 nan 0.000 0.437 394 S N 0.388 116.073 115.700 -0.024 0.000 2.420 394 S HA -0.179 4.291 4.470 0.000 0.000 0.237 394 S C 1.954 176.551 174.600 -0.004 0.000 1.023 394 S CA 2.063 60.255 58.200 -0.013 0.000 0.991 394 S CB -0.319 62.873 63.200 -0.013 0.000 0.792 394 S HN 1.061 nan 8.310 nan 0.000 0.488 395 S N 2.157 117.854 115.700 -0.005 0.000 2.489 395 S HA -0.014 4.457 4.470 0.000 0.000 0.228 395 S C 0.985 175.594 174.600 0.016 0.000 0.995 395 S CA 0.786 58.987 58.200 0.000 0.000 0.934 395 S CB -0.311 62.883 63.200 -0.009 0.000 0.771 395 S HN 0.735 nan 8.310 nan 0.000 0.522 396 N N -0.090 118.628 118.700 0.031 0.000 2.143 396 N HA 0.178 4.918 4.740 0.000 0.000 0.229 396 N C 0.842 176.410 175.510 0.097 0.000 1.294 396 N CA 0.083 53.183 53.050 0.085 0.000 0.883 396 N CB -0.062 38.476 38.487 0.084 0.000 1.148 396 N HN 0.182 nan 8.380 nan 0.000 0.511 397 V N 0.513 120.452 119.914 0.042 0.000 2.407 397 V HA -0.025 4.095 4.120 0.000 0.000 0.248 397 V C 1.943 178.042 176.094 0.009 0.000 1.055 397 V CA 2.420 64.726 62.300 0.011 0.000 1.049 397 V CB -0.868 30.948 31.823 -0.012 0.000 0.662 397 V HN 0.420 nan 8.190 nan 0.000 0.455 398 G N -1.589 107.233 108.800 0.036 0.000 2.404 398 G HA2 -0.339 3.621 3.960 0.000 0.000 0.215 398 G HA3 -0.339 3.621 3.960 0.000 0.000 0.215 398 G C 1.522 176.468 174.900 0.075 0.000 1.174 398 G CA 1.117 46.240 45.100 0.039 0.000 0.780 398 G HN 0.619 nan 8.290 nan 0.000 0.537 399 Y N 0.777 121.074 120.300 -0.004 0.000 2.165 399 Y HA -0.122 4.428 4.550 0.000 0.000 0.286 399 Y C 2.485 178.368 175.900 -0.028 0.000 1.155 399 Y CA 1.717 59.828 58.100 0.019 0.000 1.164 399 Y CB -0.345 38.140 38.460 0.042 0.000 0.978 399 Y HN 0.145 nan 8.280 nan 0.000 0.513 400 L N 0.492 121.663 121.223 -0.087 0.000 2.017 400 L HA -0.072 4.268 4.340 0.000 0.000 0.208 400 L C 2.536 179.235 176.870 -0.284 0.000 1.073 400 L CA 2.124 56.838 54.840 -0.211 0.000 0.745 400 L CB -1.450 40.565 42.059 -0.073 0.000 0.894 400 L HN 0.266 nan 8.230 nan 0.000 0.432 401 A N -1.109 121.593 122.820 -0.196 0.000 1.892 401 A HA -0.368 3.952 4.320 0.000 0.000 0.218 401 A C 2.315 179.775 177.584 -0.207 0.000 1.188 401 A CA 2.179 54.086 52.037 -0.218 0.000 0.631 401 A CB -1.230 17.684 19.000 -0.144 0.000 0.822 401 A HN 0.756 nan 8.150 nan 0.000 0.447 402 H N -0.296 118.627 119.070 -0.246 0.000 2.321 402 H HA 0.023 4.579 4.556 0.000 0.000 0.300 402 H C 2.158 177.244 175.328 -0.404 0.000 1.087 402 H CA 2.225 58.143 56.048 -0.218 0.000 1.319 402 H CB -0.279 29.387 29.762 -0.160 0.000 1.379 402 H HN 0.397 nan 8.280 nan 0.000 0.501 403 A N 0.748 123.051 122.820 -0.861 0.000 1.873 403 A HA -0.066 4.254 4.320 0.000 0.000 0.215 403 A C 2.592 179.717 177.584 -0.764 0.000 1.186 403 A CA 1.467 52.632 52.037 -1.452 0.000 0.616 403 A CB -0.804 17.102 19.000 -1.822 0.000 0.823 403 A HN 0.522 nan 8.150 nan 0.000 0.442 404 I N -0.966 119.292 120.570 -0.520 0.000 2.194 404 I HA -0.324 3.846 4.170 0.000 0.000 0.246 404 I C 2.555 178.543 176.117 -0.216 0.000 1.093 404 I CA 2.023 63.119 61.300 -0.341 0.000 1.355 404 I CB -0.486 37.266 38.000 -0.413 0.000 1.046 404 I HN 0.586 nan 8.210 nan 0.000 0.413 405 H N 0.900 119.777 119.070 -0.322 0.000 2.326 405 H HA -0.041 4.515 4.556 0.000 0.000 0.301 405 H C 1.439 176.676 175.328 -0.152 0.000 1.081 405 H CA 1.022 56.964 56.048 -0.177 0.000 1.334 405 H CB 0.028 29.682 29.762 -0.180 0.000 1.385 405 H HN 0.167 nan 8.280 nan 0.000 0.504 409 T N -0.648 113.876 114.554 -0.049 0.000 2.999 409 T HA 0.193 4.543 4.350 0.000 0.000 0.247 409 T C 0.897 175.649 174.700 0.087 0.000 1.012 409 T CA 0.469 62.598 62.100 0.049 0.000 1.048 409 T CB 0.556 69.546 68.868 0.202 0.000 1.020 409 T HN 0.366 nan 8.240 nan 0.000 0.478 410 K N 0.000 120.339 120.400 -0.102 0.000 2.780 410 K HA 0.000 4.320 4.320 0.000 0.000 0.191 410 K CA 0.000 56.203 56.287 -0.140 0.000 0.838 410 K CB 0.000 32.280 32.500 -0.367 0.000 1.064 410 K HN 0.000 nan 8.250 nan 0.000 0.543