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 1fn4_1_D DATA FIRST_RESID 1 DATA SEQUENCE QVQLLESGPG LVRPSETLSL TcTVSGFSLT SFSVSWVRHP SGKGPEWMGR DATA SEQUENCE MWYDGYTAYN SALKSRLSIS RDTSKNQVFL KLQTDDTGTY YcTRDLYGGF DATA SEQUENCE DFWGPGTMVT VSSVFPLAPG SAAQTNSMVT LGcLVKGYFP EPVTVTWNSG DATA SEQUENCE ALSSGVHTFP AVLQSGLYTL TSSVTVPSST WSSQAVTcNV AHPASSTKVD DATA SEQUENCE KKIVPRDC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.996 176.000 -0.006 0.000 1.003 1 Q CA 0.000 55.793 55.803 -0.017 0.000 1.022 1 Q CB 0.000 28.733 28.738 -0.007 0.000 1.108 2 V N 1.724 121.621 119.914 -0.027 0.000 2.407 2 V HA 0.559 4.679 4.120 -0.000 0.000 0.278 2 V C 0.209 176.323 176.094 0.033 0.000 1.037 2 V CA -0.170 62.133 62.300 0.004 0.000 0.900 2 V CB 1.691 33.427 31.823 -0.144 0.000 0.983 2 V HN 0.228 nan 8.190 nan 0.000 0.459 3 Q N 3.297 123.149 119.800 0.087 0.000 2.486 3 Q HA 0.849 5.189 4.340 -0.000 0.000 0.274 3 Q C -1.545 174.505 176.000 0.084 0.000 1.076 3 Q CA -0.640 55.196 55.803 0.054 0.000 0.872 3 Q CB 1.953 30.706 28.738 0.025 0.000 1.383 3 Q HN 0.522 nan 8.270 nan 0.000 0.478 4 L N 1.808 123.060 121.223 0.048 0.000 2.722 4 L HA 0.339 4.679 4.340 -0.000 0.000 0.244 4 L C -2.064 174.829 176.870 0.037 0.000 1.023 4 L CA 0.122 54.985 54.840 0.039 0.000 0.988 4 L CB 1.341 43.436 42.059 0.060 0.000 1.245 4 L HN 0.547 nan 8.230 nan 0.000 0.508 5 L N 2.891 124.127 121.223 0.022 0.000 2.325 5 L HA 0.714 5.054 4.340 -0.000 0.000 0.279 5 L C -0.351 176.553 176.870 0.056 0.000 1.054 5 L CA 0.289 55.154 54.840 0.043 0.000 0.804 5 L CB 1.417 43.488 42.059 0.021 0.000 1.200 5 L HN 0.569 nan 8.230 nan 0.000 0.436 6 E N 2.901 123.159 120.200 0.096 0.000 2.218 6 E HA 0.546 4.896 4.350 -0.000 0.000 0.263 6 E C -1.349 175.231 176.600 -0.033 0.000 0.879 6 E CA -0.725 55.762 56.400 0.145 0.000 0.762 6 E CB 1.324 31.220 29.700 0.327 0.000 1.166 6 E HN 0.506 nan 8.360 nan 0.000 0.415 7 S N 1.493 117.154 115.700 -0.066 0.000 2.593 7 S HA 0.940 5.410 4.470 -0.000 0.000 0.297 7 S C 0.032 174.456 174.600 -0.293 0.000 1.112 7 S CA -0.680 57.362 58.200 -0.263 0.000 1.043 7 S CB 1.898 65.033 63.200 -0.110 0.000 1.054 7 S HN 0.815 nan 8.310 nan 0.000 0.516 8 G N 0.865 109.359 108.800 -0.511 0.000 2.377 8 G HA2 0.511 4.471 3.960 -0.000 0.000 0.297 8 G HA3 0.511 4.471 3.960 -0.000 0.000 0.297 8 G C -3.610 171.210 174.900 -0.133 0.000 1.547 8 G CA -0.910 44.082 45.100 -0.181 0.000 0.833 8 G HN 0.491 nan 8.290 nan 0.000 0.583 9 P HA 0.218 nan 4.420 nan 0.000 0.269 9 P C 1.061 178.239 177.300 -0.202 0.000 1.211 9 P CA 0.734 63.833 63.100 -0.002 0.000 0.781 9 P CB 0.955 32.730 31.700 0.125 0.000 0.877 10 G N 1.100 109.811 108.800 -0.149 0.000 2.497 10 G HA2 0.086 4.046 3.960 -0.000 0.000 0.210 10 G HA3 0.086 4.046 3.960 -0.000 0.000 0.210 10 G C 0.140 174.933 174.900 -0.179 0.000 1.177 10 G CA 0.154 45.141 45.100 -0.188 0.000 0.822 10 G HN 0.328 nan 8.290 nan 0.000 0.550 11 L N 0.597 121.826 121.223 0.011 0.000 2.334 11 L HA 0.685 5.025 4.340 -0.000 0.000 0.275 11 L C -0.964 176.018 176.870 0.188 0.000 1.036 11 L CA -0.803 54.134 54.840 0.162 0.000 0.807 11 L CB 2.556 44.748 42.059 0.221 0.000 1.231 11 L HN -0.111 nan 8.230 nan 0.000 0.438 12 V N 2.665 122.727 119.914 0.246 0.000 2.777 12 V HA 0.403 4.522 4.120 -0.000 0.000 0.306 12 V C -0.389 175.795 176.094 0.151 0.000 1.112 12 V CA -0.838 61.590 62.300 0.214 0.000 0.917 12 V CB 2.264 34.261 31.823 0.290 0.000 1.018 12 V HN 0.700 nan 8.190 nan 0.000 0.426 13 R N 3.946 124.505 120.500 0.098 0.000 2.582 13 R HA 0.353 4.692 4.340 -0.000 0.000 0.271 13 R C -2.367 173.962 176.300 0.050 0.000 1.078 13 R CA -1.389 54.751 56.100 0.067 0.000 1.127 13 R CB 0.321 30.645 30.300 0.040 0.000 1.038 13 R HN 0.384 nan 8.270 nan 0.000 0.500 14 P HA -0.171 nan 4.420 nan 0.000 0.293 14 P C 0.679 177.982 177.300 0.006 0.000 1.285 14 P CA 0.501 63.611 63.100 0.018 0.000 0.775 14 P CB 0.324 32.029 31.700 0.008 0.000 1.351 15 S N -3.077 112.620 115.700 -0.005 0.000 1.988 15 S HA -0.357 4.113 4.470 -0.000 0.000 0.231 15 S C 1.117 175.707 174.600 -0.016 0.000 0.994 15 S CA 1.967 60.160 58.200 -0.012 0.000 1.876 15 S CB -2.396 60.799 63.200 -0.009 0.000 2.008 15 S HN 0.531 nan 8.310 nan 0.000 0.530 16 E N 1.792 121.987 120.200 -0.007 0.000 3.535 16 E HA -0.008 4.342 4.350 -0.000 0.000 0.467 16 E C 0.250 176.832 176.600 -0.029 0.000 1.502 16 E CA 1.566 57.961 56.400 -0.009 0.000 2.628 16 E CB -0.588 29.119 29.700 0.012 0.000 0.816 16 E HN 0.752 nan 8.360 nan 0.000 0.425 17 T N 0.682 115.217 114.554 -0.032 0.000 3.011 17 T HA 0.353 4.703 4.350 -0.000 0.000 0.303 17 T C -0.415 174.241 174.700 -0.074 0.000 0.997 17 T CA -0.548 61.514 62.100 -0.063 0.000 1.007 17 T CB 0.787 69.618 68.868 -0.061 0.000 1.017 17 T HN 0.221 nan 8.240 nan 0.000 0.443 18 L N 3.445 124.578 121.223 -0.149 0.000 2.375 18 L HA 0.733 5.073 4.340 -0.000 0.000 0.271 18 L C -0.539 176.202 176.870 -0.215 0.000 1.107 18 L CA -0.111 54.598 54.840 -0.220 0.000 0.806 18 L CB 1.124 42.862 42.059 -0.534 0.000 1.146 18 L HN 0.794 nan 8.230 nan 0.000 0.447 19 S N 5.057 120.674 115.700 -0.138 0.000 2.536 19 S HA 0.448 4.917 4.470 -0.000 0.000 0.246 19 S C -0.751 173.825 174.600 -0.039 0.000 1.077 19 S CA -0.821 57.299 58.200 -0.134 0.000 1.091 19 S CB 0.714 63.857 63.200 -0.095 0.000 1.148 19 S HN 0.461 nan 8.310 nan 0.000 0.447 20 L N 1.512 122.664 121.223 -0.118 0.000 2.376 20 L HA 0.793 5.133 4.340 -0.000 0.000 0.267 20 L C 0.150 177.150 176.870 0.216 0.000 1.035 20 L CA -0.697 54.181 54.840 0.062 0.000 0.800 20 L CB 1.447 43.559 42.059 0.089 0.000 1.290 20 L HN 0.539 nan 8.230 nan 0.000 0.462 21 T N 0.245 115.037 114.554 0.397 0.000 2.985 21 T HA 0.169 4.519 4.350 -0.000 0.000 0.315 21 T C -0.924 174.009 174.700 0.389 0.000 1.001 21 T CA -0.305 62.081 62.100 0.477 0.000 1.016 21 T CB 0.913 70.000 68.868 0.366 0.000 0.993 21 T HN 0.572 nan 8.240 nan 0.000 0.454 22 c N 4.350 123.163 118.600 0.354 0.000 2.593 22 c HA 0.598 5.168 4.570 -0.000 0.000 0.409 22 c C 0.743 174.791 174.090 -0.071 0.000 1.304 22 c CA -0.027 56.297 56.329 -0.009 0.000 2.007 22 c CB -0.749 41.550 42.510 -0.352 0.000 2.614 22 c HN 0.914 nan 8.230 nan 0.000 0.585 23 T N 5.769 120.282 114.554 -0.068 0.000 3.241 23 T HA 0.343 4.692 4.350 -0.000 0.000 0.387 23 T C -0.169 174.450 174.700 -0.135 0.000 1.451 23 T CA -0.491 61.550 62.100 -0.098 0.000 1.363 23 T CB -0.039 68.805 68.868 -0.041 0.000 1.074 23 T HN 0.881 nan 8.240 nan 0.000 0.598 24 V N 0.341 120.113 119.914 -0.237 0.000 2.963 24 V HA 0.713 4.833 4.120 -0.000 0.000 0.306 24 V C 0.095 176.006 176.094 -0.306 0.000 1.077 24 V CA -0.184 61.908 62.300 -0.346 0.000 1.124 24 V CB 1.223 32.571 31.823 -0.791 0.000 0.987 24 V HN 0.657 nan 8.190 nan 0.000 0.487 25 S N 1.990 117.563 115.700 -0.211 0.000 2.548 25 S HA 0.772 5.242 4.470 -0.000 0.000 0.276 25 S C 0.628 175.255 174.600 0.046 0.000 1.129 25 S CA 0.266 58.410 58.200 -0.092 0.000 0.931 25 S CB 1.350 64.530 63.200 -0.033 0.000 1.068 25 S HN 2.173 nan 8.310 nan 0.000 0.480 26 G N 1.885 110.714 108.800 0.048 0.000 2.213 26 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.226 26 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.226 26 G C -0.201 174.830 174.900 0.217 0.000 0.992 26 G CA 0.555 45.727 45.100 0.120 0.000 0.632 26 G HN 1.138 nan 8.290 nan 0.000 0.511 27 F N -0.761 119.106 119.950 -0.137 0.000 3.049 27 F HA 0.888 5.415 4.527 -0.000 0.000 0.329 27 F C -0.251 175.545 175.800 -0.007 0.000 1.208 27 F CA -1.442 56.478 58.000 -0.134 0.000 0.956 27 F CB 1.117 39.849 39.000 -0.447 0.000 1.469 27 F HN 0.547 nan 8.300 nan 0.000 0.516 28 S N 0.484 116.393 115.700 0.349 0.000 2.552 28 S HA 0.464 4.934 4.470 -0.000 0.000 0.314 28 S C -0.035 174.734 174.600 0.281 0.000 1.099 28 S CA -0.624 57.697 58.200 0.202 0.000 1.070 28 S CB 0.944 64.275 63.200 0.218 0.000 0.998 28 S HN 0.821 nan 8.310 nan 0.000 0.474 29 L N 4.222 125.490 121.223 0.075 0.000 2.633 29 L HA 0.038 4.378 4.340 -0.000 0.000 0.235 29 L C 1.768 178.751 176.870 0.189 0.000 1.163 29 L CA 1.196 56.104 54.840 0.114 0.000 0.859 29 L CB -0.309 41.736 42.059 -0.022 0.000 0.973 29 L HN 0.927 nan 8.230 nan 0.000 0.451 30 T N -7.389 107.285 114.554 0.201 0.000 3.044 30 T HA 0.166 4.516 4.350 -0.000 0.000 0.260 30 T C 1.018 175.870 174.700 0.253 0.000 1.019 30 T CA -0.058 62.164 62.100 0.204 0.000 0.921 30 T CB 0.482 69.434 68.868 0.140 0.000 1.053 30 T HN 0.045 nan 8.240 nan 0.000 0.533 31 S N 0.242 116.097 115.700 0.257 0.000 2.937 31 S HA 0.571 5.041 4.470 -0.000 0.000 0.252 31 S C -0.915 173.546 174.600 -0.232 0.000 1.022 31 S CA -0.641 57.600 58.200 0.069 0.000 1.079 31 S CB 0.235 63.487 63.200 0.087 0.000 1.035 31 S HN 0.435 nan 8.310 nan 0.000 0.594 32 F N -0.004 120.061 119.950 0.191 0.000 2.831 32 F HA 0.540 5.067 4.527 -0.000 0.000 0.318 32 F C -0.043 175.868 175.800 0.186 0.000 1.174 32 F CA -0.733 57.349 58.000 0.136 0.000 0.918 32 F CB 1.283 40.414 39.000 0.217 0.000 1.364 32 F HN -0.181 nan 8.300 nan 0.000 0.475 33 S N 0.163 116.053 115.700 0.316 0.000 2.600 33 S HA 0.920 5.390 4.470 -0.000 0.000 0.300 33 S C -1.491 173.232 174.600 0.206 0.000 1.087 33 S CA -0.634 57.696 58.200 0.216 0.000 0.965 33 S CB 2.282 65.508 63.200 0.043 0.000 1.089 33 S HN 0.345 nan 8.310 nan 0.000 0.496 34 V N 1.755 121.752 119.914 0.138 0.000 3.049 34 V HA 0.815 4.935 4.120 -0.000 0.000 0.309 34 V C -0.877 175.204 176.094 -0.021 0.000 1.148 34 V CA -0.573 61.753 62.300 0.045 0.000 0.990 34 V CB 2.393 34.211 31.823 -0.009 0.000 1.039 34 V HN 1.037 nan 8.190 nan 0.000 0.430 35 S N 0.946 116.575 115.700 -0.118 0.000 2.638 35 S HA 0.746 5.216 4.470 -0.000 0.000 0.274 35 S C -1.895 172.517 174.600 -0.313 0.000 1.157 35 S CA -0.945 57.184 58.200 -0.118 0.000 0.826 35 S CB 1.528 64.824 63.200 0.159 0.000 1.139 35 S HN 0.543 nan 8.310 nan 0.000 0.474 36 W N 0.606 121.878 121.300 -0.048 0.000 2.520 36 W HA 0.716 5.375 4.660 -0.000 0.000 0.323 36 W C -0.885 175.610 176.519 -0.039 0.000 1.062 36 W CA -0.494 56.855 57.345 0.007 0.000 1.215 36 W CB 1.669 31.129 29.460 -0.001 0.000 1.340 36 W HN 0.532 nan 8.180 nan 0.000 0.516 37 V N 4.371 124.467 119.914 0.303 0.000 2.760 37 V HA 0.593 4.713 4.120 -0.000 0.000 0.309 37 V C -0.127 176.118 176.094 0.251 0.000 1.077 37 V CA -1.262 61.177 62.300 0.232 0.000 0.910 37 V CB 1.711 33.673 31.823 0.232 0.000 1.008 37 V HN 0.589 nan 8.190 nan 0.000 0.424 38 R N 2.272 122.824 120.500 0.086 0.000 2.930 38 R HA 0.608 4.948 4.340 -0.000 0.000 0.257 38 R C -1.505 174.813 176.300 0.031 0.000 1.107 38 R CA -0.731 55.289 56.100 -0.134 0.000 0.999 38 R CB 1.911 31.816 30.300 -0.658 0.000 1.209 38 R HN 0.708 nan 8.270 nan 0.000 0.486 39 H N 0.861 119.833 119.070 -0.162 0.000 2.380 39 H HA 0.428 4.984 4.556 -0.000 0.000 0.231 39 H C -2.409 172.863 175.328 -0.093 0.000 1.415 39 H CA -2.579 53.450 56.048 -0.033 0.000 1.433 39 H CB 0.660 30.487 29.762 0.109 0.000 1.544 39 H HN 0.397 nan 8.280 nan 0.000 0.503 40 P HA -0.073 nan 4.420 nan 0.000 0.256 40 P C 0.114 177.334 177.300 -0.133 0.000 1.173 40 P CA 0.436 63.475 63.100 -0.102 0.000 0.768 40 P CB 0.372 32.035 31.700 -0.061 0.000 0.758 41 S N 3.620 119.241 115.700 -0.131 0.000 2.931 41 S HA 0.163 4.633 4.470 -0.000 0.000 0.342 41 S C 1.482 176.011 174.600 -0.118 0.000 1.220 41 S CA 1.476 59.600 58.200 -0.126 0.000 1.045 41 S CB -1.009 62.092 63.200 -0.164 0.000 0.758 41 S HN 0.910 nan 8.310 nan 0.000 0.508 42 G N 2.938 111.665 108.800 -0.121 0.000 2.212 42 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.255 42 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.255 42 G C -0.239 174.622 174.900 -0.066 0.000 1.062 42 G CA 0.418 45.472 45.100 -0.077 0.000 0.815 42 G HN 0.676 nan 8.290 nan 0.000 0.497 43 K N -1.784 118.558 120.400 -0.097 0.000 2.614 43 K HA 0.667 4.987 4.320 -0.000 0.000 0.293 43 K C 0.581 177.220 176.600 0.066 0.000 1.045 43 K CA -0.339 55.941 56.287 -0.012 0.000 0.880 43 K CB 0.637 33.140 32.500 0.006 0.000 1.552 43 K HN 0.582 nan 8.250 nan 0.000 0.404 44 G N 0.615 109.525 108.800 0.184 0.000 2.522 44 G HA2 0.524 4.484 3.960 -0.000 0.000 0.304 44 G HA3 0.524 4.484 3.960 -0.000 0.000 0.304 44 G C -2.592 172.506 174.900 0.331 0.000 1.210 44 G CA -1.476 43.826 45.100 0.336 0.000 0.960 44 G HN 0.224 nan 8.290 nan 0.000 0.497 45 P HA 0.168 nan 4.420 nan 0.000 0.267 45 P C -0.620 176.734 177.300 0.090 0.000 1.200 45 P CA 0.235 63.323 63.100 -0.020 0.000 0.772 45 P CB 0.772 32.383 31.700 -0.149 0.000 0.855 46 E N 2.076 122.344 120.200 0.113 0.000 2.263 46 E HA 0.266 4.616 4.350 -0.000 0.000 0.268 46 E C -1.659 175.064 176.600 0.206 0.000 0.884 46 E CA -0.930 55.559 56.400 0.148 0.000 0.766 46 E CB 0.746 30.509 29.700 0.106 0.000 1.196 46 E HN 0.347 nan 8.360 nan 0.000 0.416 47 W N 7.589 128.926 121.300 0.063 0.000 2.304 47 W HA 0.202 4.862 4.660 -0.000 0.000 0.313 47 W C 0.133 176.721 176.519 0.115 0.000 1.323 47 W CA -0.163 57.233 57.345 0.085 0.000 1.223 47 W CB 0.779 30.275 29.460 0.061 0.000 1.237 47 W HN 0.709 nan 8.180 nan 0.000 0.535 48 M N 4.678 123.980 119.600 -0.497 0.000 2.384 48 M HA 0.333 4.813 4.480 -0.000 0.000 0.258 48 M C 1.020 176.779 176.300 -0.901 0.000 1.130 48 M CA 1.019 56.038 55.300 -0.468 0.000 1.187 48 M CB -0.429 32.102 32.600 -0.115 0.000 1.307 48 M HN 0.513 nan 8.290 nan 0.000 0.468 49 G N 0.385 108.566 108.800 -1.031 0.000 2.660 49 G HA2 0.640 4.600 3.960 -0.000 0.000 0.290 49 G HA3 0.640 4.600 3.960 -0.000 0.000 0.290 49 G C -1.833 172.765 174.900 -0.502 0.000 1.432 49 G CA -0.742 43.816 45.100 -0.904 0.000 0.807 49 G HN 0.284 nan 8.290 nan 0.000 0.485 50 R N -0.709 119.743 120.500 -0.081 0.000 2.744 50 R HA 0.745 5.085 4.340 -0.000 0.000 0.279 50 R C -1.259 175.153 176.300 0.185 0.000 0.977 50 R CA -0.930 55.311 56.100 0.234 0.000 0.906 50 R CB 1.943 32.593 30.300 0.584 0.000 1.197 50 R HN 0.539 nan 8.270 nan 0.000 0.463 51 M N 4.659 124.382 119.600 0.206 0.000 2.065 51 M HA 0.360 4.840 4.480 -0.000 0.000 0.332 51 M C -1.476 175.028 176.300 0.339 0.000 0.988 51 M CA -0.479 54.948 55.300 0.212 0.000 0.944 51 M CB 0.514 33.193 32.600 0.131 0.000 1.357 51 M HN 0.527 nan 8.290 nan 0.000 0.388 52 W N 2.338 123.690 121.300 0.086 0.000 1.763 52 W HA -0.049 4.611 4.660 -0.000 0.000 0.328 52 W C 1.271 177.902 176.519 0.187 0.000 1.331 52 W CA 0.974 58.432 57.345 0.188 0.000 1.539 52 W CB -0.642 28.924 29.460 0.176 0.000 1.424 52 W HN 0.741 nan 8.180 nan 0.000 0.729 53 Y N -1.463 119.033 120.300 0.327 0.000 2.503 53 Y HA 0.059 4.609 4.550 -0.000 0.000 0.278 53 Y C 1.482 177.508 175.900 0.211 0.000 1.111 53 Y CA 0.801 59.022 58.100 0.202 0.000 1.270 53 Y CB -0.508 38.016 38.460 0.107 0.000 1.063 53 Y HN 0.221 nan 8.280 nan 0.000 0.548 54 D N -0.124 119.969 120.400 -0.511 0.000 2.427 54 D HA 0.245 4.885 4.640 -0.000 0.000 0.224 54 D C 1.665 177.921 176.300 -0.073 0.000 1.157 54 D CA 0.264 54.053 54.000 -0.353 0.000 0.828 54 D CB 0.214 40.695 40.800 -0.531 0.000 0.974 54 D HN 0.558 nan 8.370 nan 0.000 0.498 55 G N 0.383 109.208 108.800 0.042 0.000 2.363 55 G HA2 -0.375 3.584 3.960 -0.000 0.000 0.238 55 G HA3 -0.375 3.584 3.960 -0.000 0.000 0.238 55 G C 0.144 175.083 174.900 0.065 0.000 1.062 55 G CA 0.161 45.300 45.100 0.065 0.000 0.629 55 G HN 0.477 nan 8.290 nan 0.000 0.514 56 Y N 3.773 124.005 120.300 -0.113 0.000 2.788 56 Y HA 0.383 4.933 4.550 -0.000 0.000 0.341 56 Y C 0.971 176.775 175.900 -0.161 0.000 1.258 56 Y CA 0.811 58.757 58.100 -0.257 0.000 1.503 56 Y CB 0.485 38.547 38.460 -0.663 0.000 1.325 56 Y HN 0.541 nan 8.280 nan 0.000 0.614 57 T N 2.790 116.757 114.554 -0.979 0.000 2.907 57 T HA 0.896 5.246 4.350 -0.000 0.000 0.292 57 T C -1.028 173.054 174.700 -1.031 0.000 1.043 57 T CA -0.559 61.123 62.100 -0.695 0.000 1.003 57 T CB 1.676 70.325 68.868 -0.366 0.000 1.084 57 T HN 0.958 nan 8.240 nan 0.000 0.483 58 A N 1.351 123.810 122.820 -0.602 0.000 2.422 58 A HA 0.774 5.094 4.320 -0.000 0.000 0.302 58 A C -1.831 175.636 177.584 -0.195 0.000 1.041 58 A CA -0.920 51.008 52.037 -0.182 0.000 0.708 58 A CB 1.019 20.179 19.000 0.266 0.000 1.257 58 A HN 0.766 nan 8.150 nan 0.000 0.414 59 Y N 0.500 120.864 120.300 0.106 0.000 2.524 59 Y HA 0.395 4.945 4.550 -0.000 0.000 0.344 59 Y C 0.769 176.743 175.900 0.123 0.000 1.012 59 Y CA -1.053 57.049 58.100 0.005 0.000 1.068 59 Y CB 1.657 40.100 38.460 -0.028 0.000 1.249 59 Y HN 0.756 nan 8.280 nan 0.000 0.468 60 N N 1.572 120.373 118.700 0.169 0.000 2.498 60 N HA -0.064 4.676 4.740 -0.000 0.000 0.277 60 N C 1.311 176.948 175.510 0.212 0.000 1.208 60 N CA 0.586 53.807 53.050 0.284 0.000 1.029 60 N CB 0.476 39.069 38.487 0.176 0.000 1.403 60 N HN 0.887 nan 8.380 nan 0.000 0.500 61 S N 4.003 119.837 115.700 0.223 0.000 2.570 61 S HA -0.412 4.058 4.470 -0.000 0.000 0.328 61 S C 1.822 176.479 174.600 0.095 0.000 1.282 61 S CA 2.361 60.648 58.200 0.144 0.000 1.204 61 S CB -0.890 62.387 63.200 0.129 0.000 1.271 61 S HN 0.729 nan 8.310 nan 0.000 0.449 62 A N 0.834 123.713 122.820 0.098 0.000 1.892 62 A HA -0.020 4.300 4.320 -0.000 0.000 0.218 62 A C 2.303 179.912 177.584 0.043 0.000 1.188 62 A CA 2.017 54.093 52.037 0.065 0.000 0.631 62 A CB -0.851 18.193 19.000 0.073 0.000 0.822 62 A HN 0.686 nan 8.150 nan 0.000 0.447 63 L N -0.620 120.635 121.223 0.054 0.000 2.509 63 L HA 0.089 4.429 4.340 -0.000 0.000 0.222 63 L C 2.055 178.932 176.870 0.012 0.000 1.123 63 L CA 1.622 56.480 54.840 0.031 0.000 0.856 63 L CB -0.552 41.529 42.059 0.037 0.000 0.985 63 L HN 0.556 nan 8.230 nan 0.000 0.456 64 K N -0.482 119.931 120.400 0.021 0.000 1.977 64 K HA -0.262 4.058 4.320 -0.000 0.000 0.218 64 K C 2.237 178.727 176.600 -0.183 0.000 1.051 64 K CA 2.054 58.288 56.287 -0.089 0.000 0.953 64 K CB -0.624 31.845 32.500 -0.052 0.000 0.727 64 K HN 0.241 nan 8.250 nan 0.000 0.445 65 S N 0.549 116.184 115.700 -0.109 0.000 2.453 65 S HA -0.250 4.220 4.470 -0.000 0.000 0.250 65 S C 1.454 175.988 174.600 -0.110 0.000 1.044 65 S CA 1.994 60.133 58.200 -0.101 0.000 1.010 65 S CB -0.432 62.735 63.200 -0.055 0.000 0.793 65 S HN 0.634 nan 8.310 nan 0.000 0.493 66 R N -0.543 119.892 120.500 -0.108 0.000 2.539 66 R HA 0.449 4.789 4.340 -0.000 0.000 0.342 66 R C -0.015 176.220 176.300 -0.109 0.000 0.941 66 R CA -0.233 55.808 56.100 -0.099 0.000 1.146 66 R CB -0.184 30.073 30.300 -0.071 0.000 1.541 66 R HN 0.445 nan 8.270 nan 0.000 0.525 67 L N 0.375 121.529 121.223 -0.116 0.000 2.346 67 L HA 0.715 5.054 4.340 -0.000 0.000 0.276 67 L C -1.229 175.609 176.870 -0.053 0.000 1.006 67 L CA -0.330 54.469 54.840 -0.068 0.000 0.817 67 L CB 2.376 44.433 42.059 -0.002 0.000 1.272 67 L HN 0.127 nan 8.230 nan 0.000 0.421 68 S N 5.004 120.733 115.700 0.048 0.000 2.720 68 S HA 0.646 5.116 4.470 -0.000 0.000 0.278 68 S C -0.586 174.151 174.600 0.229 0.000 1.172 68 S CA -0.499 57.825 58.200 0.207 0.000 1.019 68 S CB 0.818 64.013 63.200 -0.009 0.000 1.049 68 S HN 0.598 nan 8.310 nan 0.000 0.483 69 I N 2.886 123.666 120.570 0.350 0.000 2.566 69 I HA 0.722 4.892 4.170 -0.000 0.000 0.303 69 I C 0.432 176.681 176.117 0.220 0.000 0.983 69 I CA 0.158 61.583 61.300 0.207 0.000 1.235 69 I CB 1.786 39.865 38.000 0.132 0.000 1.386 69 I HN 0.913 nan 8.210 nan 0.000 0.494 70 S N 4.376 120.244 115.700 0.281 0.000 2.611 70 S HA 0.846 5.316 4.470 -0.000 0.000 0.268 70 S C -0.960 173.827 174.600 0.311 0.000 1.156 70 S CA -1.169 57.192 58.200 0.269 0.000 0.817 70 S CB 2.140 65.501 63.200 0.269 0.000 1.122 70 S HN 0.715 nan 8.310 nan 0.000 0.466 71 R N -0.276 120.360 120.500 0.227 0.000 2.869 71 R HA 0.860 5.200 4.340 -0.000 0.000 0.263 71 R C -2.018 174.361 176.300 0.130 0.000 1.066 71 R CA -0.779 55.356 56.100 0.058 0.000 0.960 71 R CB 0.713 31.008 30.300 -0.007 0.000 1.221 71 R HN 0.533 nan 8.270 nan 0.000 0.474 72 D N 0.295 120.688 120.400 -0.012 0.000 2.330 72 D HA 0.160 4.800 4.640 -0.000 0.000 0.249 72 D C 0.278 176.583 176.300 0.007 0.000 1.306 72 D CA -0.285 53.774 54.000 0.098 0.000 0.956 72 D CB 1.398 42.357 40.800 0.266 0.000 1.261 72 D HN 0.698 nan 8.370 nan 0.000 0.544 73 T N 0.626 115.190 114.554 0.016 0.000 2.413 73 T HA -0.277 4.073 4.350 -0.000 0.000 0.244 73 T C 1.997 176.696 174.700 -0.002 0.000 1.300 73 T CA 2.408 64.507 62.100 -0.002 0.000 1.251 73 T CB -1.109 67.774 68.868 0.024 0.000 0.865 73 T HN 0.461 nan 8.240 nan 0.000 0.395 74 S N 3.468 119.179 115.700 0.018 0.000 2.724 74 S HA -0.456 4.014 4.470 -0.000 0.000 0.348 74 S C 1.687 176.292 174.600 0.009 0.000 1.374 74 S CA 2.775 60.987 58.200 0.019 0.000 1.101 74 S CB -1.240 61.981 63.200 0.035 0.000 1.222 74 S HN 0.992 nan 8.310 nan 0.000 0.442 75 K N 1.071 121.478 120.400 0.012 0.000 2.353 75 K HA 0.322 4.641 4.320 -0.000 0.000 0.195 75 K C 0.105 176.679 176.600 -0.044 0.000 1.031 75 K CA 0.179 56.468 56.287 0.003 0.000 1.079 75 K CB -0.182 32.346 32.500 0.047 0.000 0.857 75 K HN 0.415 nan 8.250 nan 0.000 0.535 76 N N 2.488 121.141 118.700 -0.080 0.000 2.688 76 N HA -0.137 4.603 4.740 -0.000 0.000 0.261 76 N C -1.383 174.001 175.510 -0.210 0.000 1.116 76 N CA 0.912 53.871 53.050 -0.152 0.000 0.689 76 N CB -1.150 37.237 38.487 -0.167 0.000 0.882 76 N HN 0.594 nan 8.380 nan 0.000 0.554 77 Q N -1.159 118.466 119.800 -0.292 0.000 2.456 77 Q HA 0.741 5.081 4.340 -0.000 0.000 0.284 77 Q C -0.933 174.691 176.000 -0.627 0.000 1.061 77 Q CA -0.992 54.532 55.803 -0.465 0.000 0.799 77 Q CB 2.514 30.901 28.738 -0.585 0.000 1.445 77 Q HN 0.044 nan 8.270 nan 0.000 0.411 78 V N 1.915 121.516 119.914 -0.522 0.000 2.588 78 V HA 0.557 4.677 4.120 -0.000 0.000 0.304 78 V C -1.152 174.913 176.094 -0.048 0.000 1.042 78 V CA -0.522 61.606 62.300 -0.285 0.000 0.877 78 V CB 1.138 32.883 31.823 -0.131 0.000 0.996 78 V HN 0.606 nan 8.190 nan 0.000 0.425 79 F N 4.610 124.794 119.950 0.390 0.000 2.497 79 F HA 0.820 5.347 4.527 -0.000 0.000 0.331 79 F C -0.177 175.696 175.800 0.121 0.000 1.060 79 F CA -1.038 57.152 58.000 0.317 0.000 0.989 79 F CB 1.771 40.845 39.000 0.123 0.000 1.245 79 F HN 0.360 nan 8.300 nan 0.000 0.486 80 L N 1.728 122.889 121.223 -0.103 0.000 2.470 80 L HA 0.598 4.937 4.340 -0.000 0.000 0.268 80 L C -1.555 175.109 176.870 -0.344 0.000 0.964 80 L CA -0.313 54.175 54.840 -0.586 0.000 0.839 80 L CB 1.840 42.866 42.059 -1.722 0.000 1.276 80 L HN 0.595 nan 8.230 nan 0.000 0.403 81 K N 5.133 125.392 120.400 -0.235 0.000 2.427 81 K HA 0.893 5.213 4.320 -0.000 0.000 0.252 81 K C -1.877 174.617 176.600 -0.177 0.000 0.931 81 K CA -0.544 55.633 56.287 -0.182 0.000 0.793 81 K CB 1.928 34.360 32.500 -0.113 0.000 1.211 81 K HN 0.584 nan 8.250 nan 0.000 0.426 82 L N -0.070 121.125 121.223 -0.046 0.000 2.947 82 L HA 0.404 4.744 4.340 -0.000 0.000 0.267 82 L C -1.077 175.779 176.870 -0.023 0.000 1.004 82 L CA -1.140 53.675 54.840 -0.041 0.000 0.937 82 L CB 1.305 43.336 42.059 -0.047 0.000 1.496 82 L HN 0.521 nan 8.230 nan 0.000 0.409 83 Q N -1.010 118.779 119.800 -0.018 0.000 2.962 83 Q HA 0.636 4.976 4.340 -0.000 0.000 0.282 83 Q C 0.119 176.110 176.000 -0.015 0.000 1.058 83 Q CA -0.289 55.504 55.803 -0.016 0.000 0.854 83 Q CB 1.674 30.402 28.738 -0.018 0.000 1.441 83 Q HN 0.788 nan 8.270 nan 0.000 0.497 84 T N -3.116 111.423 114.554 -0.026 0.000 3.206 84 T HA 0.104 4.454 4.350 -0.000 0.000 0.253 84 T C 0.037 174.700 174.700 -0.062 0.000 1.042 84 T CA 0.212 62.285 62.100 -0.045 0.000 0.931 84 T CB 0.046 68.885 68.868 -0.048 0.000 1.029 84 T HN 0.354 nan 8.240 nan 0.000 0.564 85 D N 1.166 121.542 120.400 -0.040 0.000 2.338 85 D HA 0.051 4.691 4.640 -0.000 0.000 0.208 85 D C 1.102 177.381 176.300 -0.034 0.000 0.997 85 D CA 0.373 54.349 54.000 -0.041 0.000 0.880 85 D CB 0.179 40.964 40.800 -0.025 0.000 0.980 85 D HN 0.382 nan 8.370 nan 0.000 0.509 86 D N 0.150 120.545 120.400 -0.009 0.000 2.363 86 D HA -0.015 4.625 4.640 -0.000 0.000 0.226 86 D C 0.167 176.523 176.300 0.093 0.000 1.020 86 D CA 0.348 54.375 54.000 0.044 0.000 0.892 86 D CB -0.091 40.739 40.800 0.051 0.000 0.900 86 D HN 0.086 nan 8.370 nan 0.000 0.531 87 T N 0.686 115.245 114.554 0.009 0.000 2.930 87 T HA 0.475 4.825 4.350 -0.000 0.000 0.306 87 T C 0.814 175.508 174.700 -0.009 0.000 1.045 87 T CA 0.259 62.357 62.100 -0.004 0.000 1.134 87 T CB 1.431 70.146 68.868 -0.256 0.000 0.961 87 T HN 0.325 nan 8.240 nan 0.000 0.545 88 G N 1.210 110.092 108.800 0.136 0.000 2.347 88 G HA2 0.241 4.201 3.960 -0.000 0.000 0.477 88 G HA3 0.241 4.201 3.960 -0.000 0.000 0.477 88 G C -0.292 174.668 174.900 0.100 0.000 1.349 88 G CA -0.480 44.680 45.100 0.101 0.000 1.000 88 G HN 0.918 nan 8.290 nan 0.000 0.605 89 T N -0.821 113.710 114.554 -0.039 0.000 2.884 89 T HA 0.601 4.951 4.350 -0.000 0.000 0.298 89 T C -0.575 173.899 174.700 -0.375 0.000 0.998 89 T CA 0.046 62.016 62.100 -0.218 0.000 1.124 89 T CB 0.312 68.993 68.868 -0.312 0.000 0.931 89 T HN 0.623 nan 8.240 nan 0.000 0.531 90 Y N 3.335 123.425 120.300 -0.348 0.000 2.341 90 Y HA 0.567 5.117 4.550 -0.000 0.000 0.337 90 Y C -0.455 175.417 175.900 -0.046 0.000 1.014 90 Y CA -0.805 57.233 58.100 -0.104 0.000 1.111 90 Y CB 1.351 39.864 38.460 0.089 0.000 1.194 90 Y HN 0.654 nan 8.280 nan 0.000 0.462 91 Y N 0.946 121.470 120.300 0.373 0.000 2.602 91 Y HA 0.663 5.213 4.550 -0.000 0.000 0.342 91 Y C -0.132 175.885 175.900 0.194 0.000 1.029 91 Y CA -1.588 56.677 58.100 0.275 0.000 1.080 91 Y CB 1.412 39.957 38.460 0.141 0.000 1.284 91 Y HN 0.682 nan 8.280 nan 0.000 0.485 92 c N -0.412 118.272 118.600 0.139 0.000 2.561 92 c HA 0.991 5.561 4.570 -0.000 0.000 0.319 92 c C -0.061 173.958 174.090 -0.120 0.000 1.198 92 c CA -0.478 55.673 56.329 -0.296 0.000 1.665 92 c CB 0.806 42.791 42.510 -0.875 0.000 2.258 92 c HN 1.007 nan 8.230 nan 0.000 0.493 93 T N -0.115 114.358 114.554 -0.134 0.000 2.887 93 T HA 0.656 5.006 4.350 -0.000 0.000 0.292 93 T C -0.742 173.946 174.700 -0.020 0.000 1.087 93 T CA -0.643 61.429 62.100 -0.046 0.000 1.009 93 T CB 1.592 70.455 68.868 -0.008 0.000 1.203 93 T HN 1.033 nan 8.240 nan 0.000 0.518 94 R N 0.429 120.912 120.500 -0.028 0.000 2.598 94 R HA 0.559 4.899 4.340 -0.000 0.000 0.279 94 R C -1.588 174.696 176.300 -0.028 0.000 0.984 94 R CA -0.372 55.696 56.100 -0.053 0.000 0.999 94 R CB 1.106 31.223 30.300 -0.305 0.000 1.114 94 R HN 0.780 nan 8.270 nan 0.000 0.493 95 D N 2.813 123.229 120.400 0.028 0.000 2.863 95 D HA 0.365 5.005 4.640 -0.000 0.000 0.245 95 D C -0.074 176.231 176.300 0.009 0.000 1.211 95 D CA -0.411 53.593 54.000 0.007 0.000 0.888 95 D CB 1.840 42.640 40.800 -0.001 0.000 1.483 95 D HN 0.271 nan 8.370 nan 0.000 0.533 96 L N 0.723 121.940 121.223 -0.010 0.000 2.902 96 L HA 0.322 4.662 4.340 -0.000 0.000 0.229 96 L C 1.346 178.214 176.870 -0.003 0.000 1.324 96 L CA -1.029 53.807 54.840 -0.008 0.000 1.230 96 L CB -0.188 41.881 42.059 0.016 0.000 2.134 96 L HN 0.376 nan 8.230 nan 0.000 0.567 97 Y N 0.932 121.148 120.300 -0.140 0.000 2.411 97 Y HA -0.320 4.230 4.550 -0.000 0.000 0.264 97 Y C 1.152 176.972 175.900 -0.133 0.000 1.243 97 Y CA 1.489 59.507 58.100 -0.138 0.000 1.470 97 Y CB -0.397 38.000 38.460 -0.106 0.000 0.968 97 Y HN 0.639 nan 8.280 nan 0.000 0.610 98 G N -2.847 105.866 108.800 -0.144 0.000 4.227 98 G HA2 0.139 4.099 3.960 -0.000 0.000 0.200 98 G HA3 0.139 4.099 3.960 -0.000 0.000 0.200 98 G C 0.537 175.334 174.900 -0.172 0.000 0.920 98 G CA -0.127 44.828 45.100 -0.242 0.000 0.953 98 G HN 0.678 nan 8.290 nan 0.000 0.323 99 G N -0.511 108.221 108.800 -0.113 0.000 2.417 99 G HA2 0.664 4.624 3.960 -0.000 0.000 0.334 99 G HA3 0.664 4.624 3.960 -0.000 0.000 0.334 99 G C -0.427 174.439 174.900 -0.055 0.000 1.150 99 G CA -0.453 44.594 45.100 -0.088 0.000 0.923 99 G HN 1.514 nan 8.290 nan 0.000 0.485 100 F N 0.519 120.452 119.950 -0.029 0.000 2.155 100 F HA -0.166 4.361 4.527 -0.000 0.000 0.516 100 F C -0.512 175.365 175.800 0.127 0.000 1.283 100 F CA -0.931 57.108 58.000 0.064 0.000 1.655 100 F CB -1.136 37.952 39.000 0.145 0.000 2.647 100 F HN 0.630 nan 8.300 nan 0.000 0.724 101 D N 3.673 123.610 120.400 -0.772 0.000 2.363 101 D HA 0.341 4.981 4.640 -0.000 0.000 0.240 101 D C 0.122 176.028 176.300 -0.658 0.000 1.236 101 D CA 0.650 54.343 54.000 -0.512 0.000 0.927 101 D CB 0.410 41.112 40.800 -0.164 0.000 1.150 101 D HN 0.412 nan 8.370 nan 0.000 0.458 102 F N 0.477 120.397 119.950 -0.050 0.000 2.453 102 F HA 0.138 4.665 4.527 -0.000 0.000 0.382 102 F C -0.376 175.582 175.800 0.264 0.000 1.495 102 F CA -0.804 57.249 58.000 0.088 0.000 1.071 102 F CB 0.289 39.328 39.000 0.065 0.000 1.577 102 F HN 0.354 nan 8.300 nan 0.000 0.508 103 W N 1.714 123.014 121.300 0.001 0.000 2.703 103 W HA 0.126 4.786 4.660 -0.000 0.000 0.356 103 W C 0.955 177.596 176.519 0.202 0.000 1.361 103 W CA 0.276 57.656 57.345 0.058 0.000 1.322 103 W CB 0.574 29.926 29.460 -0.179 0.000 1.402 103 W HN 0.438 nan 8.180 nan 0.000 0.579 104 G N 6.089 115.018 108.800 0.214 0.000 4.699 104 G HA2 0.244 4.203 3.960 -0.000 0.000 0.308 104 G HA3 0.244 4.203 3.960 -0.000 0.000 0.308 104 G C -2.587 172.396 174.900 0.137 0.000 1.399 104 G CA -0.659 44.577 45.100 0.226 0.000 1.221 104 G HN 0.190 nan 8.290 nan 0.000 0.596 105 P HA 0.396 nan 4.420 nan 0.000 0.288 105 P C 0.131 177.486 177.300 0.091 0.000 1.300 105 P CA -0.625 62.544 63.100 0.116 0.000 0.910 105 P CB 2.376 34.172 31.700 0.159 0.000 1.256 106 G N -0.556 108.259 108.800 0.025 0.000 3.506 106 G HA2 0.448 4.408 3.960 -0.000 0.000 0.268 106 G HA3 0.448 4.408 3.960 -0.000 0.000 0.268 106 G C 0.046 174.924 174.900 -0.036 0.000 0.959 106 G CA -0.027 45.076 45.100 0.004 0.000 1.823 106 G HN 0.721 nan 8.290 nan 0.000 0.615 107 T N -0.447 114.080 114.554 -0.045 0.000 2.731 107 T HA 0.668 5.018 4.350 -0.000 0.000 0.300 107 T C -0.438 174.217 174.700 -0.075 0.000 1.283 107 T CA -0.805 61.221 62.100 -0.124 0.000 1.005 107 T CB 1.505 70.191 68.868 -0.303 0.000 1.420 107 T HN 0.017 nan 8.240 nan 0.000 0.503 108 M N 1.503 121.043 119.600 -0.101 0.000 2.826 108 M HA 0.549 5.029 4.480 -0.000 0.000 0.288 108 M C 1.170 177.495 176.300 0.042 0.000 1.141 108 M CA -0.828 54.471 55.300 -0.000 0.000 0.816 108 M CB 0.743 33.349 32.600 0.010 0.000 1.704 108 M HN 0.755 nan 8.290 nan 0.000 0.497 109 V N -0.767 119.234 119.914 0.145 0.000 3.898 109 V HA 0.560 4.680 4.120 -0.000 0.000 0.270 109 V C -0.078 176.135 176.094 0.199 0.000 0.952 109 V CA 0.017 62.472 62.300 0.259 0.000 0.958 109 V CB 0.496 32.441 31.823 0.204 0.000 1.230 109 V HN 0.944 nan 8.190 nan 0.000 0.425 110 T N -0.689 114.020 114.554 0.259 0.000 4.249 110 T HA 0.205 4.555 4.350 -0.000 0.000 0.374 110 T C -0.752 174.069 174.700 0.200 0.000 0.858 110 T CA -0.455 61.750 62.100 0.174 0.000 0.976 110 T CB 0.347 69.285 68.868 0.117 0.000 1.224 110 T HN 0.799 nan 8.240 nan 0.000 0.447 111 V N 3.343 123.350 119.914 0.156 0.000 3.061 111 V HA 0.180 4.300 4.120 -0.000 0.000 0.306 111 V C 1.281 177.379 176.094 0.005 0.000 1.118 111 V CA 0.036 62.411 62.300 0.125 0.000 1.231 111 V CB 0.727 32.590 31.823 0.067 0.000 0.956 111 V HN 1.025 nan 8.190 nan 0.000 0.499 112 S N 2.317 117.952 115.700 -0.109 0.000 2.600 112 S HA 0.338 4.808 4.470 -0.000 0.000 0.265 112 S C 0.062 174.582 174.600 -0.134 0.000 1.325 112 S CA -0.579 57.543 58.200 -0.129 0.000 1.002 112 S CB 1.079 64.051 63.200 -0.379 0.000 0.921 112 S HN 0.715 nan 8.310 nan 0.000 0.554 113 S N 0.805 116.400 115.700 -0.174 0.000 2.733 113 S HA 0.374 4.844 4.470 -0.000 0.000 0.307 113 S C -0.873 173.394 174.600 -0.555 0.000 1.127 113 S CA -0.628 57.341 58.200 -0.384 0.000 1.097 113 S CB 0.394 63.332 63.200 -0.436 0.000 1.003 113 S HN 0.530 nan 8.310 nan 0.000 0.477 114 V N 6.970 126.605 119.914 -0.465 0.000 2.304 114 V HA 0.397 4.517 4.120 -0.000 0.000 0.262 114 V C -0.679 175.264 176.094 -0.252 0.000 1.061 114 V CA -0.170 61.931 62.300 -0.332 0.000 0.872 114 V CB -0.617 31.081 31.823 -0.208 0.000 1.077 114 V HN 0.750 nan 8.190 nan 0.000 0.480 115 F N 7.196 127.147 119.950 0.001 0.000 2.397 115 F HA 0.547 5.074 4.527 -0.000 0.000 0.331 115 F C -1.649 174.165 175.800 0.023 0.000 1.090 115 F CA -2.616 55.392 58.000 0.013 0.000 1.065 115 F CB 1.313 40.325 39.000 0.020 0.000 1.184 115 F HN 0.289 nan 8.300 nan 0.000 0.499 116 P HA 0.276 nan 4.420 nan 0.000 0.276 116 P C -1.161 176.230 177.300 0.151 0.000 1.244 116 P CA -0.284 62.913 63.100 0.161 0.000 0.801 116 P CB 1.719 33.507 31.700 0.146 0.000 1.006 117 L N 1.252 122.565 121.223 0.150 0.000 2.372 117 L HA 0.735 5.075 4.340 -0.000 0.000 0.274 117 L C -0.116 176.806 176.870 0.086 0.000 0.988 117 L CA -0.493 54.413 54.840 0.110 0.000 0.833 117 L CB 1.627 43.752 42.059 0.109 0.000 1.236 117 L HN 0.533 nan 8.230 nan 0.000 0.410 118 A N 4.020 126.892 122.820 0.087 0.000 2.612 118 A HA 0.831 5.151 4.320 -0.000 0.000 0.293 118 A C -2.805 174.847 177.584 0.114 0.000 1.075 118 A CA -1.138 50.964 52.037 0.109 0.000 0.680 118 A CB 1.134 20.252 19.000 0.196 0.000 1.279 118 A HN 0.474 nan 8.150 nan 0.000 0.411 119 P HA 0.241 nan 4.420 nan 0.000 0.260 119 P C 0.758 178.118 177.300 0.100 0.000 1.185 119 P CA 0.535 63.708 63.100 0.121 0.000 0.763 119 P CB 0.486 32.285 31.700 0.164 0.000 0.776 120 G N 2.183 111.023 108.800 0.066 0.000 3.325 120 G HA2 0.198 4.158 3.960 -0.000 0.000 0.242 120 G HA3 0.198 4.158 3.960 -0.000 0.000 0.242 120 G C 0.598 175.524 174.900 0.044 0.000 1.120 120 G CA 0.401 45.531 45.100 0.049 0.000 1.778 120 G HN 0.502 nan 8.290 nan 0.000 0.610 121 S N -0.689 115.044 115.700 0.055 0.000 2.512 121 S HA -0.323 4.147 4.470 -0.000 0.000 0.252 121 S C 2.390 177.022 174.600 0.052 0.000 1.147 121 S CA 1.137 59.362 58.200 0.042 0.000 2.484 121 S CB -1.813 61.401 63.200 0.024 0.000 0.785 121 S HN 1.943 nan 8.310 nan 0.000 0.482 122 A N 2.408 125.254 122.820 0.044 0.000 3.014 122 A HA -0.110 4.210 4.320 -0.000 0.000 0.292 122 A C 1.280 178.894 177.584 0.050 0.000 2.512 122 A CA 3.405 55.468 52.037 0.043 0.000 0.986 122 A CB -1.937 17.090 19.000 0.045 0.000 0.692 122 A HN 2.465 nan 8.150 nan 0.000 0.385 123 A N -1.369 121.492 122.820 0.068 0.000 2.524 123 A HA 0.423 4.742 4.320 -0.000 0.000 0.250 123 A C 0.755 178.393 177.584 0.089 0.000 1.078 123 A CA 1.392 53.475 52.037 0.077 0.000 0.761 123 A CB 0.603 19.658 19.000 0.091 0.000 1.012 123 A HN 0.888 nan 8.150 nan 0.000 0.500 124 Q N 1.342 121.180 119.800 0.064 0.000 2.380 124 Q HA 0.041 4.380 4.340 -0.000 0.000 0.181 124 Q C 1.778 177.806 176.000 0.047 0.000 0.657 124 Q CA 2.025 57.858 55.803 0.050 0.000 0.819 124 Q CB -0.185 28.566 28.738 0.023 0.000 1.184 124 Q HN 0.714 nan 8.270 nan 0.000 0.535 125 T N -0.634 113.940 114.554 0.034 0.000 3.035 125 T HA 0.138 4.487 4.350 -0.000 0.000 0.259 125 T C 0.853 175.573 174.700 0.034 0.000 1.078 125 T CA 0.390 62.507 62.100 0.029 0.000 1.132 125 T CB -0.518 68.360 68.868 0.017 0.000 0.900 125 T HN 0.262 nan 8.240 nan 0.000 0.480 126 N N 2.222 120.944 118.700 0.036 0.000 2.357 126 N HA -0.010 4.729 4.740 -0.000 0.000 0.257 126 N C 1.109 176.643 175.510 0.039 0.000 1.250 126 N CA 0.570 53.639 53.050 0.032 0.000 0.862 126 N CB 0.610 39.115 38.487 0.029 0.000 1.066 126 N HN 0.203 nan 8.380 nan 0.000 0.468 127 S N 3.105 118.823 115.700 0.029 0.000 2.452 127 S HA -0.246 4.224 4.470 -0.000 0.000 0.253 127 S C 0.707 175.330 174.600 0.037 0.000 1.061 127 S CA 1.121 59.339 58.200 0.030 0.000 1.273 127 S CB -0.493 62.717 63.200 0.017 0.000 1.191 127 S HN 0.646 nan 8.310 nan 0.000 0.430 128 M N 2.258 121.870 119.600 0.020 0.000 2.356 128 M HA 0.345 4.824 4.480 -0.000 0.000 0.348 128 M C -0.322 175.985 176.300 0.011 0.000 1.595 128 M CA -0.514 54.789 55.300 0.006 0.000 1.095 128 M CB -0.445 32.148 32.600 -0.010 0.000 1.963 128 M HN 0.212 nan 8.290 nan 0.000 0.459 129 V N 4.066 123.974 119.914 -0.009 0.000 2.448 129 V HA 0.512 4.632 4.120 -0.000 0.000 0.295 129 V C -0.292 175.708 176.094 -0.157 0.000 1.025 129 V CA -0.383 61.895 62.300 -0.037 0.000 0.859 129 V CB 2.097 33.924 31.823 0.007 0.000 0.988 129 V HN 0.925 nan 8.190 nan 0.000 0.431 130 T N 7.373 121.846 114.554 -0.135 0.000 2.795 130 T HA 0.677 5.027 4.350 -0.000 0.000 0.282 130 T C -0.758 173.804 174.700 -0.229 0.000 0.980 130 T CA -0.282 61.712 62.100 -0.176 0.000 1.012 130 T CB 0.662 69.481 68.868 -0.083 0.000 0.936 130 T HN 0.442 nan 8.240 nan 0.000 0.457 131 L N 3.325 124.339 121.223 -0.348 0.000 2.171 131 L HA 1.046 5.386 4.340 -0.000 0.000 0.253 131 L C 0.771 177.483 176.870 -0.263 0.000 1.054 131 L CA -0.446 54.195 54.840 -0.332 0.000 0.927 131 L CB 1.474 43.217 42.059 -0.526 0.000 1.513 131 L HN 0.938 nan 8.230 nan 0.000 0.471 132 G N -1.520 107.278 108.800 -0.002 0.000 2.322 132 G HA2 0.474 4.434 3.960 -0.000 0.000 0.295 132 G HA3 0.474 4.434 3.960 -0.000 0.000 0.295 132 G C -2.233 172.987 174.900 0.533 0.000 1.369 132 G CA -0.394 44.908 45.100 0.338 0.000 0.821 132 G HN 0.625 nan 8.290 nan 0.000 0.536 133 c N -0.693 118.186 118.600 0.466 0.000 2.802 133 c HA 0.763 5.333 4.570 -0.000 0.000 0.307 133 c C -0.680 173.502 174.090 0.154 0.000 1.222 133 c CA -0.584 55.870 56.329 0.208 0.000 1.580 133 c CB 1.261 43.759 42.510 -0.019 0.000 2.119 133 c HN 0.888 nan 8.230 nan 0.000 0.479 134 L N 3.771 125.072 121.223 0.131 0.000 2.301 134 L HA 0.601 4.941 4.340 -0.000 0.000 0.278 134 L C -0.610 176.313 176.870 0.088 0.000 1.022 134 L CA 0.107 55.026 54.840 0.132 0.000 0.854 134 L CB 0.788 42.961 42.059 0.189 0.000 1.226 134 L HN 0.473 nan 8.230 nan 0.000 0.429 135 V N 6.020 125.961 119.914 0.046 0.000 2.405 135 V HA 0.319 4.439 4.120 -0.000 0.000 0.264 135 V C 0.546 176.704 176.094 0.106 0.000 1.048 135 V CA -0.221 62.067 62.300 -0.020 0.000 0.966 135 V CB 0.540 32.301 31.823 -0.103 0.000 1.015 135 V HN 0.728 nan 8.190 nan 0.000 0.477 136 K N 3.121 123.554 120.400 0.055 0.000 2.258 136 K HA 0.601 4.921 4.320 -0.000 0.000 0.236 136 K C 0.775 177.452 176.600 0.128 0.000 1.008 136 K CA -0.180 56.184 56.287 0.129 0.000 0.869 136 K CB 1.671 34.263 32.500 0.153 0.000 1.171 136 K HN 0.830 nan 8.250 nan 0.000 0.447 137 G N 2.710 111.558 108.800 0.080 0.000 2.196 137 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.261 137 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.261 137 G C -0.732 174.181 174.900 0.021 0.000 0.832 137 G CA 1.346 46.456 45.100 0.016 0.000 1.246 137 G HN 0.551 nan 8.290 nan 0.000 0.383 138 Y N -1.020 119.250 120.300 -0.049 0.000 2.605 138 Y HA 0.866 5.415 4.550 -0.000 0.000 0.343 138 Y C -0.641 175.306 175.900 0.078 0.000 1.036 138 Y CA -3.061 54.960 58.100 -0.131 0.000 1.065 138 Y CB 1.519 39.673 38.460 -0.509 0.000 1.288 138 Y HN 0.523 nan 8.280 nan 0.000 0.481 139 F N 3.077 123.027 119.950 0.000 0.000 2.708 139 F HA 0.655 5.182 4.527 -0.000 0.000 0.309 139 F C -3.084 172.901 175.800 0.308 0.000 1.120 139 F CA -2.010 56.043 58.000 0.088 0.000 0.978 139 F CB 2.345 41.328 39.000 -0.028 0.000 1.283 139 F HN 0.476 nan 8.300 nan 0.000 0.439 140 P HA 0.192 nan 4.420 nan 0.000 0.297 140 P C -1.062 175.991 177.300 -0.411 0.000 1.307 140 P CA -0.198 62.362 63.100 -0.899 0.000 0.773 140 P CB 0.987 32.394 31.700 -0.488 0.000 1.265 141 E N 0.261 119.873 120.200 -0.980 0.000 2.404 141 E HA 0.183 4.533 4.350 -0.000 0.000 0.261 141 E C -1.887 174.511 176.600 -0.336 0.000 1.074 141 E CA -0.657 55.296 56.400 -0.744 0.000 0.917 141 E CB -0.153 28.612 29.700 -1.558 0.000 0.965 141 E HN 0.416 nan 8.360 nan 0.000 0.433 142 P HA 0.256 nan 4.420 nan 0.000 0.303 142 P C -0.970 176.326 177.300 -0.006 0.000 1.354 142 P CA -0.700 62.350 63.100 -0.082 0.000 1.092 142 P CB 1.605 33.229 31.700 -0.126 0.000 1.517 143 V N -1.838 118.010 119.914 -0.110 0.000 2.966 143 V HA 0.959 5.079 4.120 -0.000 0.000 0.317 143 V C -0.260 175.746 176.094 -0.148 0.000 1.070 143 V CA -0.684 61.468 62.300 -0.248 0.000 1.008 143 V CB 1.249 32.679 31.823 -0.655 0.000 1.070 143 V HN 0.747 nan 8.190 nan 0.000 0.457 144 T N -0.700 113.774 114.554 -0.134 0.000 3.176 144 T HA 0.565 4.915 4.350 -0.000 0.000 0.337 144 T C -0.719 173.921 174.700 -0.100 0.000 0.957 144 T CA -0.464 61.585 62.100 -0.086 0.000 1.092 144 T CB 0.451 69.285 68.868 -0.055 0.000 1.018 144 T HN 0.703 nan 8.240 nan 0.000 0.473 145 V N 3.814 123.673 119.914 -0.092 0.000 2.583 145 V HA 0.738 4.858 4.120 -0.000 0.000 0.287 145 V C 0.730 176.763 176.094 -0.102 0.000 1.051 145 V CA -0.318 61.898 62.300 -0.139 0.000 1.010 145 V CB 1.170 32.926 31.823 -0.111 0.000 0.988 145 V HN 1.126 nan 8.190 nan 0.000 0.478 146 T N 0.888 115.330 114.554 -0.188 0.000 3.011 146 T HA 0.464 4.813 4.350 -0.000 0.000 0.303 146 T C -1.144 173.452 174.700 -0.173 0.000 0.997 146 T CA -0.676 61.380 62.100 -0.074 0.000 1.007 146 T CB 0.523 69.368 68.868 -0.038 0.000 1.017 146 T HN 0.425 nan 8.240 nan 0.000 0.443 147 W N 1.691 122.975 121.300 -0.027 0.000 2.251 147 W HA 0.486 5.146 4.660 -0.000 0.000 0.329 147 W C 0.722 177.226 176.519 -0.025 0.000 1.234 147 W CA 0.057 57.384 57.345 -0.030 0.000 1.228 147 W CB 0.136 29.572 29.460 -0.040 0.000 1.135 147 W HN 0.746 nan 8.180 nan 0.000 0.576 148 N N 1.761 120.572 118.700 0.185 0.000 2.691 148 N HA -0.256 4.484 4.740 -0.000 0.000 0.277 148 N C 0.383 175.932 175.510 0.066 0.000 1.029 148 N CA 1.403 54.520 53.050 0.112 0.000 0.798 148 N CB -1.198 37.368 38.487 0.132 0.000 0.922 148 N HN 0.541 nan 8.380 nan 0.000 0.562 149 S N -2.017 113.696 115.700 0.022 0.000 3.295 149 S HA -0.217 4.253 4.470 -0.000 0.000 0.353 149 S C 1.204 175.816 174.600 0.019 0.000 1.155 149 S CA 1.769 59.972 58.200 0.006 0.000 0.996 149 S CB -1.742 61.461 63.200 0.005 0.000 0.932 149 S HN 1.679 nan 8.310 nan 0.000 0.556 150 G N -0.613 108.214 108.800 0.045 0.000 2.204 150 G HA2 0.024 3.984 3.960 -0.000 0.000 0.244 150 G HA3 0.024 3.984 3.960 -0.000 0.000 0.244 150 G C 0.395 175.319 174.900 0.041 0.000 1.062 150 G CA 0.446 45.575 45.100 0.049 0.000 0.798 150 G HN 1.699 nan 8.290 nan 0.000 0.496 151 A N -1.029 121.820 122.820 0.048 0.000 2.343 151 A HA 0.677 4.996 4.320 -0.000 0.000 0.223 151 A C 1.969 179.572 177.584 0.032 0.000 1.214 151 A CA 0.922 52.979 52.037 0.034 0.000 0.900 151 A CB 0.090 19.110 19.000 0.033 0.000 0.942 151 A HN 0.404 nan 8.150 nan 0.000 0.507 152 L N -1.804 119.449 121.223 0.050 0.000 2.080 152 L HA 0.143 4.483 4.340 -0.000 0.000 0.209 152 L C 2.007 178.877 176.870 0.000 0.000 1.178 152 L CA 1.397 56.252 54.840 0.025 0.000 1.430 152 L CB -0.890 41.199 42.059 0.050 0.000 1.236 152 L HN 0.466 nan 8.230 nan 0.000 0.736 153 S N -1.295 114.405 115.700 -0.000 0.000 1.356 153 S HA -0.169 4.301 4.470 -0.000 0.000 0.247 153 S C 0.546 175.097 174.600 -0.083 0.000 0.644 153 S CA 1.034 59.220 58.200 -0.025 0.000 1.137 153 S CB -1.405 61.788 63.200 -0.013 0.000 1.260 153 S HN 0.576 nan 8.310 nan 0.000 0.500 154 S N 1.812 117.462 115.700 -0.084 0.000 2.509 154 S HA 0.461 4.931 4.470 -0.000 0.000 0.287 154 S C 1.314 175.812 174.600 -0.170 0.000 1.248 154 S CA 0.686 58.820 58.200 -0.111 0.000 1.089 154 S CB 0.594 63.745 63.200 -0.081 0.000 0.900 154 S HN 2.086 nan 8.310 nan 0.000 0.496 155 G N 1.567 110.221 108.800 -0.244 0.000 2.157 155 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.248 155 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.248 155 G C 0.006 174.662 174.900 -0.407 0.000 0.979 155 G CA -0.135 44.768 45.100 -0.329 0.000 0.650 155 G HN 0.834 nan 8.290 nan 0.000 0.529 156 V N 2.283 121.990 119.914 -0.346 0.000 2.461 156 V HA 0.504 4.624 4.120 -0.000 0.000 0.275 156 V C 0.111 176.043 176.094 -0.270 0.000 1.047 156 V CA -0.479 61.669 62.300 -0.254 0.000 0.955 156 V CB 1.276 33.059 31.823 -0.067 0.000 0.988 156 V HN 0.338 nan 8.190 nan 0.000 0.471 157 H N 2.886 121.913 119.070 -0.072 0.000 2.800 157 H HA 0.449 5.005 4.556 -0.000 0.000 0.322 157 H C 0.078 175.420 175.328 0.024 0.000 0.979 157 H CA -0.455 55.519 56.048 -0.124 0.000 1.277 157 H CB 1.900 31.517 29.762 -0.240 0.000 1.484 157 H HN 0.704 nan 8.280 nan 0.000 0.512 158 T N 2.786 117.431 114.554 0.151 0.000 2.977 158 T HA 0.429 4.779 4.350 -0.000 0.000 0.346 158 T C 0.144 174.951 174.700 0.178 0.000 1.140 158 T CA -0.674 61.576 62.100 0.250 0.000 1.040 158 T CB -0.669 68.316 68.868 0.195 0.000 1.046 158 T HN 0.152 nan 8.240 nan 0.000 0.494 159 F N 4.144 124.130 119.950 0.061 0.000 2.539 159 F HA 0.332 4.859 4.527 -0.000 0.000 0.340 159 F C -0.926 174.890 175.800 0.026 0.000 1.185 159 F CA -1.638 56.375 58.000 0.022 0.000 1.333 159 F CB 0.208 39.214 39.000 0.009 0.000 1.152 159 F HN 0.393 nan 8.300 nan 0.000 0.602 160 P HA 0.276 nan 4.420 nan 0.000 0.275 160 P C -1.169 176.191 177.300 0.098 0.000 1.266 160 P CA -0.422 62.737 63.100 0.097 0.000 0.793 160 P CB 0.857 32.593 31.700 0.060 0.000 1.074 161 A N 0.254 123.089 122.820 0.026 0.000 2.269 161 A HA 0.666 4.986 4.320 -0.000 0.000 0.327 161 A C -0.152 177.455 177.584 0.038 0.000 1.112 161 A CA -0.548 51.507 52.037 0.030 0.000 0.865 161 A CB 0.733 19.728 19.000 -0.009 0.000 1.227 161 A HN 0.385 nan 8.150 nan 0.000 0.498 162 V N -1.186 118.788 119.914 0.100 0.000 3.001 162 V HA 0.660 4.780 4.120 -0.000 0.000 0.314 162 V C -0.606 175.640 176.094 0.254 0.000 1.099 162 V CA -1.098 61.294 62.300 0.152 0.000 0.989 162 V CB 1.394 33.277 31.823 0.101 0.000 1.040 162 V HN 0.760 nan 8.190 nan 0.000 0.434 163 L N 2.313 123.696 121.223 0.268 0.000 2.305 163 L HA 0.587 4.927 4.340 -0.000 0.000 0.281 163 L C 0.231 177.135 176.870 0.056 0.000 1.085 163 L CA 0.653 55.595 54.840 0.170 0.000 0.813 163 L CB 1.078 43.238 42.059 0.168 0.000 1.157 163 L HN 1.003 nan 8.230 nan 0.000 0.436 164 Q N 1.637 121.430 119.800 -0.011 0.000 2.997 164 Q HA 0.346 4.686 4.340 -0.000 0.000 0.195 164 Q C -0.086 175.898 176.000 -0.026 0.000 1.138 164 Q CA 0.152 55.949 55.803 -0.010 0.000 0.552 164 Q CB 0.581 29.311 28.738 -0.014 0.000 4.881 164 Q HN 0.633 nan 8.270 nan 0.000 0.330 165 S N 0.119 115.803 115.700 -0.028 0.000 3.517 165 S HA 0.408 4.878 4.470 -0.000 0.000 0.284 165 S C 0.800 175.362 174.600 -0.063 0.000 1.260 165 S CA 0.253 58.432 58.200 -0.035 0.000 0.975 165 S CB -1.110 62.074 63.200 -0.027 0.000 1.540 165 S HN 1.016 nan 8.310 nan 0.000 0.506 166 G N 2.075 110.830 108.800 -0.075 0.000 2.175 166 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.265 166 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.265 166 G C -0.144 174.671 174.900 -0.141 0.000 0.979 166 G CA 0.553 45.585 45.100 -0.112 0.000 0.663 166 G HN 0.698 nan 8.290 nan 0.000 0.533 167 L N -0.518 120.617 121.223 -0.146 0.000 2.386 167 L HA 0.562 4.902 4.340 -0.000 0.000 0.271 167 L C -0.024 176.700 176.870 -0.244 0.000 0.993 167 L CA -1.289 53.448 54.840 -0.171 0.000 0.819 167 L CB 1.706 43.709 42.059 -0.093 0.000 1.294 167 L HN 0.155 nan 8.230 nan 0.000 0.414 168 Y N 1.073 121.224 120.300 -0.247 0.000 2.301 168 Y HA 0.417 4.967 4.550 -0.000 0.000 0.325 168 Y C 0.567 176.083 175.900 -0.640 0.000 1.203 168 Y CA -0.150 57.665 58.100 -0.475 0.000 1.255 168 Y CB 1.959 39.961 38.460 -0.764 0.000 1.232 168 Y HN 0.401 nan 8.280 nan 0.000 0.501 169 T N 4.529 119.035 114.554 -0.080 0.000 3.105 169 T HA 0.551 4.901 4.350 -0.000 0.000 0.321 169 T C -1.700 173.101 174.700 0.169 0.000 1.135 169 T CA -0.717 61.443 62.100 0.101 0.000 1.053 169 T CB 0.600 69.523 68.868 0.091 0.000 1.133 169 T HN 0.594 nan 8.240 nan 0.000 0.463 170 L N 2.260 123.636 121.223 0.255 0.000 2.327 170 L HA 1.041 5.381 4.340 -0.000 0.000 0.258 170 L C -0.576 176.371 176.870 0.129 0.000 1.024 170 L CA -0.536 54.405 54.840 0.169 0.000 0.825 170 L CB 2.332 44.501 42.059 0.183 0.000 1.386 170 L HN 0.600 nan 8.230 nan 0.000 0.417 171 T N 0.385 114.997 114.554 0.096 0.000 3.038 171 T HA 0.507 4.857 4.350 -0.000 0.000 0.344 171 T C -0.456 174.357 174.700 0.189 0.000 1.054 171 T CA 0.113 62.261 62.100 0.080 0.000 1.092 171 T CB 0.089 68.938 68.868 -0.032 0.000 1.031 171 T HN 1.144 nan 8.240 nan 0.000 0.482 172 S N 3.930 119.801 115.700 0.285 0.000 2.584 172 S HA 0.746 5.216 4.470 -0.000 0.000 0.273 172 S C 0.222 175.128 174.600 0.510 0.000 1.311 172 S CA -0.120 58.347 58.200 0.445 0.000 1.034 172 S CB 1.007 64.444 63.200 0.394 0.000 0.939 172 S HN 1.177 nan 8.310 nan 0.000 0.513 173 S N 2.136 118.114 115.700 0.463 0.000 2.632 173 S HA 0.800 5.270 4.470 -0.000 0.000 0.289 173 S C -0.907 173.535 174.600 -0.263 0.000 1.115 173 S CA -0.666 57.642 58.200 0.179 0.000 0.889 173 S CB 1.405 64.744 63.200 0.231 0.000 1.116 173 S HN 1.260 nan 8.310 nan 0.000 0.486 174 V N 0.728 120.216 119.914 -0.709 0.000 3.102 174 V HA 0.858 4.978 4.120 -0.000 0.000 0.312 174 V C -1.276 174.509 176.094 -0.515 0.000 1.135 174 V CA -0.303 61.472 62.300 -0.875 0.000 1.022 174 V CB 2.474 33.367 31.823 -1.548 0.000 1.056 174 V HN 1.174 nan 8.190 nan 0.000 0.436 175 T N 3.792 118.110 114.554 -0.393 0.000 2.949 175 T HA 0.612 4.962 4.350 -0.000 0.000 0.300 175 T C -0.873 173.699 174.700 -0.214 0.000 0.988 175 T CA -0.290 61.655 62.100 -0.257 0.000 0.993 175 T CB 1.158 69.928 68.868 -0.164 0.000 0.984 175 T HN 1.137 nan 8.240 nan 0.000 0.442 176 V N 1.096 120.892 119.914 -0.196 0.000 3.078 176 V HA 0.896 5.016 4.120 -0.000 0.000 0.311 176 V C -2.994 173.066 176.094 -0.057 0.000 1.138 176 V CA -3.267 58.958 62.300 -0.126 0.000 1.007 176 V CB 2.431 34.172 31.823 -0.136 0.000 1.045 176 V HN 0.512 nan 8.190 nan 0.000 0.432 177 P HA 0.109 nan 4.420 nan 0.000 0.271 177 P C 0.979 178.326 177.300 0.078 0.000 1.216 177 P CA 0.566 63.680 63.100 0.024 0.000 0.771 177 P CB 1.552 33.263 31.700 0.018 0.000 0.864 178 S N 3.279 119.044 115.700 0.108 0.000 2.407 178 S HA -0.209 4.261 4.470 -0.000 0.000 0.235 178 S C 1.998 176.695 174.600 0.162 0.000 1.036 178 S CA 2.263 60.573 58.200 0.184 0.000 1.013 178 S CB -0.973 62.306 63.200 0.132 0.000 0.820 178 S HN 0.657 nan 8.310 nan 0.000 0.476 179 S N 0.909 116.667 115.700 0.097 0.000 2.377 179 S HA -0.190 4.280 4.470 -0.000 0.000 0.224 179 S C 1.969 176.631 174.600 0.102 0.000 1.042 179 S CA 2.163 60.407 58.200 0.073 0.000 1.086 179 S CB -1.911 61.318 63.200 0.049 0.000 0.995 179 S HN 0.640 nan 8.310 nan 0.000 0.428 180 T N 0.214 114.835 114.554 0.112 0.000 2.849 180 T HA -0.099 4.251 4.350 -0.000 0.000 0.270 180 T C 1.220 176.062 174.700 0.237 0.000 1.066 180 T CA 1.216 63.392 62.100 0.128 0.000 1.130 180 T CB -0.585 68.332 68.868 0.081 0.000 0.864 180 T HN 0.639 nan 8.240 nan 0.000 0.481 181 W N 2.398 123.700 121.300 0.004 0.000 2.352 181 W HA -0.140 4.520 4.660 -0.000 0.000 0.322 181 W C 1.476 178.005 176.519 0.017 0.000 1.208 181 W CA 0.794 58.145 57.345 0.010 0.000 1.286 181 W CB 0.013 29.475 29.460 0.004 0.000 1.167 181 W HN 0.247 nan 8.180 nan 0.000 0.469 182 S N 0.388 116.154 115.700 0.110 0.000 2.655 182 S HA 0.209 4.678 4.470 -0.000 0.000 0.265 182 S C 0.373 174.993 174.600 0.034 0.000 1.240 182 S CA -0.030 58.122 58.200 -0.080 0.000 0.986 182 S CB 1.227 64.344 63.200 -0.138 0.000 0.985 182 S HN 0.677 nan 8.310 nan 0.000 0.562 183 S N 1.101 116.804 115.700 0.006 0.000 3.552 183 S HA -0.151 4.319 4.470 -0.000 0.000 0.351 183 S C -0.293 174.345 174.600 0.064 0.000 0.819 183 S CA 1.056 59.273 58.200 0.028 0.000 1.345 183 S CB -1.866 61.346 63.200 0.020 0.000 1.425 183 S HN 1.342 nan 8.310 nan 0.000 0.546 184 Q N 0.116 119.960 119.800 0.073 0.000 3.573 184 Q HA 0.094 4.434 4.340 -0.000 0.000 0.115 184 Q C -0.904 175.182 176.000 0.144 0.000 1.009 184 Q CA 0.569 56.427 55.803 0.092 0.000 1.237 184 Q CB -0.998 27.793 28.738 0.089 0.000 1.341 184 Q HN 2.135 nan 8.270 nan 0.000 0.578 185 A N 2.221 125.126 122.820 0.141 0.000 2.330 185 A HA 0.727 5.046 4.320 -0.000 0.000 0.313 185 A C -0.729 176.964 177.584 0.181 0.000 1.124 185 A CA -0.011 52.143 52.037 0.194 0.000 0.774 185 A CB 1.776 20.872 19.000 0.160 0.000 1.198 185 A HN 0.672 nan 8.150 nan 0.000 0.465 186 V N 3.047 123.089 119.914 0.212 0.000 2.465 186 V HA 0.784 4.904 4.120 -0.000 0.000 0.279 186 V C -0.431 175.798 176.094 0.224 0.000 1.045 186 V CA 0.425 62.827 62.300 0.169 0.000 0.938 186 V CB 1.185 33.026 31.823 0.029 0.000 0.986 186 V HN 0.965 nan 8.190 nan 0.000 0.467 187 T N 5.964 120.669 114.554 0.252 0.000 2.952 187 T HA 0.430 4.780 4.350 -0.000 0.000 0.305 187 T C -0.326 174.323 174.700 -0.085 0.000 1.064 187 T CA -0.346 61.825 62.100 0.119 0.000 1.008 187 T CB 0.983 69.872 68.868 0.036 0.000 1.078 187 T HN 1.131 nan 8.240 nan 0.000 0.459 188 c N 1.893 120.143 118.600 -0.584 0.000 2.362 188 c HA 0.719 5.289 4.570 -0.000 0.000 0.363 188 c C -0.067 173.676 174.090 -0.579 0.000 1.220 188 c CA -0.771 54.827 56.329 -1.218 0.000 2.379 188 c CB -0.264 41.104 42.510 -1.903 0.000 2.351 188 c HN 0.912 nan 8.230 nan 0.000 0.582 189 N N 0.924 119.316 118.700 -0.514 0.000 2.448 189 N HA 0.525 5.265 4.740 -0.000 0.000 0.279 189 N C -1.376 173.976 175.510 -0.264 0.000 1.025 189 N CA -0.384 52.492 53.050 -0.290 0.000 0.898 189 N CB 2.104 40.475 38.487 -0.195 0.000 1.303 189 N HN 0.583 nan 8.380 nan 0.000 0.495 190 V N 1.399 121.181 119.914 -0.221 0.000 2.612 190 V HA 0.795 4.915 4.120 -0.000 0.000 0.301 190 V C -0.120 175.884 176.094 -0.149 0.000 1.046 190 V CA -0.509 61.670 62.300 -0.202 0.000 0.946 190 V CB 1.544 33.235 31.823 -0.220 0.000 1.003 190 V HN 0.754 nan 8.190 nan 0.000 0.459 191 A N 2.298 125.034 122.820 -0.140 0.000 2.398 191 A HA 0.668 4.988 4.320 -0.000 0.000 0.301 191 A C -0.750 176.795 177.584 -0.065 0.000 1.041 191 A CA -0.429 51.552 52.037 -0.092 0.000 0.711 191 A CB 1.031 19.982 19.000 -0.082 0.000 1.240 191 A HN 0.992 nan 8.150 nan 0.000 0.420 192 H N 4.852 123.829 119.070 -0.156 0.000 2.379 192 H HA 0.217 4.773 4.556 -0.000 0.000 0.229 192 H C -1.952 173.329 175.328 -0.079 0.000 1.423 192 H CA -1.881 54.076 56.048 -0.151 0.000 1.375 192 H CB 1.044 30.708 29.762 -0.163 0.000 1.592 192 H HN 0.455 nan 8.280 nan 0.000 0.507 193 P HA -0.275 nan 4.420 nan 0.000 0.229 193 P C 0.870 178.027 177.300 -0.239 0.000 1.147 193 P CA 1.993 64.975 63.100 -0.196 0.000 0.949 193 P CB 0.016 31.632 31.700 -0.141 0.000 0.786 194 A N -1.250 121.345 122.820 -0.375 0.000 2.648 194 A HA 0.348 4.668 4.320 -0.000 0.000 0.269 194 A C 0.974 178.423 177.584 -0.224 0.000 1.392 194 A CA 0.761 52.645 52.037 -0.256 0.000 1.019 194 A CB -0.820 18.064 19.000 -0.193 0.000 1.009 194 A HN 0.290 nan 8.150 nan 0.000 0.565 195 S N -1.827 113.757 115.700 -0.195 0.000 2.762 195 S HA 0.019 4.489 4.470 -0.000 0.000 0.217 195 S C 0.342 174.940 174.600 -0.004 0.000 0.752 195 S CA 0.535 58.725 58.200 -0.017 0.000 1.029 195 S CB -1.464 61.850 63.200 0.190 0.000 1.502 195 S HN 0.850 nan 8.310 nan 0.000 0.510 196 S N 1.415 117.083 115.700 -0.054 0.000 3.171 196 S HA -0.160 4.310 4.470 -0.000 0.000 0.384 196 S C 0.581 175.169 174.600 -0.020 0.000 0.835 196 S CA 1.458 59.633 58.200 -0.042 0.000 1.233 196 S CB -1.909 61.270 63.200 -0.035 0.000 0.820 196 S HN 0.801 nan 8.310 nan 0.000 0.425 197 T N 2.249 116.802 114.554 -0.001 0.000 2.907 197 T HA 0.317 4.667 4.350 -0.000 0.000 0.298 197 T C 0.742 175.428 174.700 -0.024 0.000 1.017 197 T CA -0.182 61.922 62.100 0.007 0.000 1.118 197 T CB 0.512 69.417 68.868 0.063 0.000 0.948 197 T HN 0.052 nan 8.240 nan 0.000 0.531 198 K N 3.046 123.422 120.400 -0.041 0.000 3.439 198 K HA 0.242 4.562 4.320 -0.000 0.000 0.170 198 K C -0.610 175.947 176.600 -0.071 0.000 1.035 198 K CA -0.235 56.018 56.287 -0.057 0.000 0.794 198 K CB 0.675 33.146 32.500 -0.047 0.000 0.795 198 K HN 0.356 nan 8.250 nan 0.000 0.519 199 V N 0.822 120.683 119.914 -0.088 0.000 3.096 199 V HA 0.103 4.222 4.120 -0.000 0.000 0.306 199 V C 0.015 176.038 176.094 -0.118 0.000 1.088 199 V CA 0.224 62.464 62.300 -0.100 0.000 1.129 199 V CB 0.785 32.535 31.823 -0.121 0.000 1.014 199 V HN 0.302 nan 8.190 nan 0.000 0.486 200 D N 1.860 122.196 120.400 -0.106 0.000 2.375 200 D HA 0.326 4.966 4.640 -0.000 0.000 0.241 200 D C -0.625 175.617 176.300 -0.097 0.000 1.361 200 D CA -0.401 53.529 54.000 -0.116 0.000 0.995 200 D CB 0.939 41.691 40.800 -0.081 0.000 1.312 200 D HN 0.229 nan 8.370 nan 0.000 0.576 201 K N 2.106 122.431 120.400 -0.125 0.000 2.316 201 K HA 0.274 4.594 4.320 -0.000 0.000 0.267 201 K C -0.245 176.331 176.600 -0.040 0.000 1.025 201 K CA -0.597 55.651 56.287 -0.065 0.000 0.896 201 K CB 1.592 34.061 32.500 -0.051 0.000 1.124 201 K HN 0.296 nan 8.250 nan 0.000 0.451 202 K N 4.604 125.013 120.400 0.016 0.000 2.298 202 K HA 0.148 4.468 4.320 -0.000 0.000 0.280 202 K C 0.384 177.057 176.600 0.122 0.000 1.032 202 K CA -0.469 55.860 56.287 0.071 0.000 0.958 202 K CB 0.491 33.041 32.500 0.083 0.000 0.978 202 K HN 0.446 nan 8.250 nan 0.000 0.472 203 I N 4.580 125.255 120.570 0.175 0.000 2.282 203 I HA 0.158 4.328 4.170 -0.000 0.000 0.290 203 I C 0.110 176.455 176.117 0.381 0.000 1.090 203 I CA -0.844 60.585 61.300 0.214 0.000 1.231 203 I CB -0.261 37.832 38.000 0.155 0.000 1.434 203 I HN 0.243 nan 8.210 nan 0.000 0.487 204 V N 4.687 124.803 119.914 0.337 0.000 3.170 204 V HA 0.570 4.690 4.120 -0.000 0.000 0.309 204 V C -2.006 174.352 176.094 0.440 0.000 1.071 204 V CA -1.509 61.011 62.300 0.367 0.000 1.063 204 V CB 0.512 32.432 31.823 0.162 0.000 1.123 204 V HN 0.657 nan 8.190 nan 0.000 0.464 205 P HA 0.329 nan 4.420 nan 0.000 0.281 205 P C -0.427 176.928 177.300 0.091 0.000 1.252 205 P CA -0.507 62.677 63.100 0.140 0.000 0.778 205 P CB 0.821 32.365 31.700 -0.259 0.000 0.895 206 R N 1.967 122.540 120.500 0.122 0.000 2.756 206 R HA 0.102 4.442 4.340 -0.000 0.000 0.264 206 R C -0.347 175.975 176.300 0.036 0.000 1.026 206 R CA 0.578 56.724 56.100 0.077 0.000 1.121 206 R CB 0.067 30.415 30.300 0.081 0.000 0.999 206 R HN 0.507 nan 8.270 nan 0.000 0.449 207 D N 1.509 121.925 120.400 0.027 0.000 2.389 207 D HA 0.324 4.964 4.640 -0.000 0.000 0.256 207 D C -1.148 175.159 176.300 0.011 0.000 1.239 207 D CA -0.089 53.917 54.000 0.010 0.000 0.925 207 D CB 0.583 41.386 40.800 0.004 0.000 1.145 207 D HN 0.641 nan 8.370 nan 0.000 0.542 208 C N 0.000 119.305 119.300 0.009 0.000 2.653 208 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 208 C CA 0.000 59.023 59.018 0.008 0.000 1.963 208 C CB 0.000 27.746 27.740 0.010 0.000 2.134 208 C HN 0.000 nan 8.230 nan 0.000 0.568