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 1ai1_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVKLQESGPA VIKPSQSLSL TcIVSGFSIT RTNYHWIRQA PGKGLEWMGR DATA SEQUENCE ICYEGSIYYS PSIKSRSTIS RDTSLNKFFI QVTNEDTAMY YcSRENHMYF DATA SEQUENCE DVWGQGTTVT VSSAKTTPPS VYPLAPGSAA XXQTNSMVTL GcLVKGYFPE DATA SEQUENCE PVTVXTWXXX XNSGSLSSGX VHTFPAVLQS XXDLYTLSSS VTVPSSXPRP DATA SEQUENCE XSETVTXcNV AHPASSTKVD KKIVPR 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 0.000 176.030 176.000 0.050 0.000 1.003 1 Q CA 0.000 55.830 55.803 0.045 0.000 1.022 1 Q CB 0.000 28.770 28.738 0.054 0.000 1.108 2 V N 2.002 121.940 119.914 0.041 0.000 2.881 2 V HA 0.449 4.571 4.120 0.003 0.000 0.303 2 V C -0.018 176.082 176.094 0.010 0.000 1.070 2 V CA 0.145 62.458 62.300 0.021 0.000 1.074 2 V CB 1.094 32.866 31.823 -0.086 0.000 1.012 2 V HN 0.430 nan 8.190 nan 0.000 0.482 3 K N 2.704 123.110 120.400 0.011 0.000 2.543 3 K HA 0.653 4.975 4.320 0.003 0.000 0.255 3 K C -1.901 174.703 176.600 0.006 0.000 0.934 3 K CA -0.552 55.744 56.287 0.015 0.000 0.810 3 K CB 1.586 34.100 32.500 0.023 0.000 1.315 3 K HN 0.603 nan 8.250 nan 0.000 0.433 4 L N 3.093 124.319 121.223 0.004 0.000 2.386 4 L HA 0.550 4.891 4.340 0.003 0.000 0.271 4 L C -0.872 175.995 176.870 -0.006 0.000 0.993 4 L CA -0.877 53.952 54.840 -0.018 0.000 0.819 4 L CB 1.995 44.028 42.059 -0.044 0.000 1.294 4 L HN 0.640 nan 8.230 nan 0.000 0.414 5 Q N 1.968 121.751 119.800 -0.027 0.000 2.285 5 Q HA 0.341 4.683 4.340 0.003 0.000 0.269 5 Q C -1.404 174.586 176.000 -0.017 0.000 1.030 5 Q CA -0.716 55.085 55.803 -0.003 0.000 0.788 5 Q CB 2.898 31.640 28.738 0.007 0.000 1.266 5 Q HN 0.583 nan 8.270 nan 0.000 0.438 6 E N 1.139 121.351 120.200 0.019 0.000 2.259 6 E HA 0.336 4.688 4.350 0.003 0.000 0.281 6 E C -1.132 175.505 176.600 0.061 0.000 1.027 6 E CA 0.012 56.451 56.400 0.066 0.000 0.838 6 E CB 1.519 31.302 29.700 0.138 0.000 1.066 6 E HN 0.357 nan 8.360 nan 0.000 0.401 7 S N 1.191 116.933 115.700 0.070 0.000 2.500 7 S HA 0.929 5.401 4.470 0.003 0.000 0.301 7 S C -0.161 174.453 174.600 0.024 0.000 1.092 7 S CA -0.727 57.496 58.200 0.039 0.000 1.030 7 S CB 1.912 65.136 63.200 0.040 0.000 1.031 7 S HN 0.650 nan 8.310 nan 0.000 0.483 8 G N 1.706 110.501 108.800 -0.008 0.000 2.368 8 G HA2 0.567 4.529 3.960 0.003 0.000 0.293 8 G HA3 0.567 4.529 3.960 0.003 0.000 0.293 8 G C -3.402 171.468 174.900 -0.049 0.000 1.467 8 G CA -0.915 44.157 45.100 -0.046 0.000 0.804 8 G HN 0.536 nan 8.290 nan 0.000 0.535 9 P HA 0.388 nan 4.420 nan 0.000 0.271 9 P C 0.846 178.123 177.300 -0.039 0.000 1.233 9 P CA 0.369 63.441 63.100 -0.048 0.000 0.764 9 P CB 1.525 33.194 31.700 -0.052 0.000 0.825 10 A N 3.610 126.408 122.820 -0.036 0.000 2.070 10 A HA 0.053 4.374 4.320 0.003 0.000 0.220 10 A C 0.929 178.507 177.584 -0.010 0.000 1.159 10 A CA 1.075 53.090 52.037 -0.037 0.000 0.656 10 A CB -0.164 18.795 19.000 -0.067 0.000 0.800 10 A HN 0.501 nan 8.150 nan 0.000 0.453 11 V N -1.108 118.816 119.914 0.016 0.000 2.969 11 V HA 0.643 4.764 4.120 0.003 0.000 0.304 11 V C -1.802 174.322 176.094 0.052 0.000 1.192 11 V CA -0.635 61.703 62.300 0.063 0.000 0.962 11 V CB 2.034 33.940 31.823 0.139 0.000 1.045 11 V HN 0.359 nan 8.190 nan 0.000 0.428 12 I N 4.620 125.225 120.570 0.057 0.000 2.644 12 I HA 0.581 4.753 4.170 0.003 0.000 0.291 12 I C -0.599 175.543 176.117 0.042 0.000 1.180 12 I CA -0.696 60.622 61.300 0.031 0.000 1.040 12 I CB 1.967 39.964 38.000 -0.005 0.000 1.255 12 I HN 0.656 nan 8.210 nan 0.000 0.422 13 K N 7.595 128.013 120.400 0.030 0.000 2.469 13 K HA 0.248 4.569 4.320 0.003 0.000 0.274 13 K C -2.464 174.147 176.600 0.018 0.000 0.983 13 K CA -0.631 55.672 56.287 0.026 0.000 0.974 13 K CB 0.067 32.574 32.500 0.012 0.000 0.913 13 K HN 0.277 nan 8.250 nan 0.000 0.493 14 P HA -0.003 nan 4.420 nan 0.000 0.268 14 P C -0.784 176.518 177.300 0.003 0.000 1.208 14 P CA 0.216 63.325 63.100 0.015 0.000 0.777 14 P CB 0.627 32.336 31.700 0.016 0.000 0.875 15 S N -0.294 115.405 115.700 -0.001 0.000 3.527 15 S HA -0.210 4.261 4.470 0.003 0.000 0.409 15 S C -0.215 174.376 174.600 -0.015 0.000 0.900 15 S CA 0.837 59.031 58.200 -0.009 0.000 1.320 15 S CB -1.589 61.607 63.200 -0.008 0.000 0.915 15 S HN 0.699 nan 8.310 nan 0.000 0.575 16 Q N -0.142 119.646 119.800 -0.020 0.000 2.630 16 Q HA 0.566 4.908 4.340 0.003 0.000 0.295 16 Q C -0.900 175.075 176.000 -0.042 0.000 0.944 16 Q CA -0.462 55.324 55.803 -0.028 0.000 0.766 16 Q CB 1.611 30.336 28.738 -0.022 0.000 1.471 16 Q HN 0.519 nan 8.270 nan 0.000 0.416 17 S N 1.462 117.129 115.700 -0.054 0.000 2.457 17 S HA 0.546 5.018 4.470 0.003 0.000 0.289 17 S C -0.621 173.922 174.600 -0.095 0.000 1.163 17 S CA -0.785 57.371 58.200 -0.074 0.000 1.078 17 S CB 0.651 63.804 63.200 -0.078 0.000 0.987 17 S HN 0.636 nan 8.310 nan 0.000 0.482 18 L N 4.067 125.217 121.223 -0.121 0.000 2.289 18 L HA 0.695 5.037 4.340 0.003 0.000 0.285 18 L C -0.582 176.156 176.870 -0.221 0.000 1.049 18 L CA -0.198 54.540 54.840 -0.170 0.000 0.804 18 L CB 1.445 43.383 42.059 -0.201 0.000 1.195 18 L HN 0.984 nan 8.230 nan 0.000 0.428 19 S N 5.299 120.865 115.700 -0.223 0.000 2.736 19 S HA 0.629 5.100 4.470 0.003 0.000 0.285 19 S C -1.046 173.411 174.600 -0.239 0.000 1.163 19 S CA -0.943 57.113 58.200 -0.240 0.000 1.025 19 S CB 1.501 64.592 63.200 -0.182 0.000 1.030 19 S HN 0.420 nan 8.310 nan 0.000 0.486 20 L N 2.307 123.320 121.223 -0.350 0.000 2.352 20 L HA 0.774 5.116 4.340 0.003 0.000 0.269 20 L C 0.524 177.376 176.870 -0.029 0.000 1.034 20 L CA -0.180 54.500 54.840 -0.268 0.000 0.806 20 L CB 1.455 43.190 42.059 -0.541 0.000 1.244 20 L HN 0.852 nan 8.230 nan 0.000 0.447 21 T N 0.091 114.747 114.554 0.169 0.000 2.861 21 T HA 0.384 4.736 4.350 0.003 0.000 0.287 21 T C -1.109 173.685 174.700 0.156 0.000 1.003 21 T CA -0.358 61.911 62.100 0.282 0.000 0.977 21 T CB 1.582 70.642 68.868 0.320 0.000 0.996 21 T HN 0.660 nan 8.240 nan 0.000 0.448 22 c N 5.091 123.602 118.600 -0.149 0.000 2.301 22 c HA 0.693 5.264 4.570 0.003 0.000 0.323 22 c C -0.360 173.523 174.090 -0.346 0.000 1.265 22 c CA -0.886 55.176 56.329 -0.445 0.000 1.503 22 c CB -1.592 40.142 42.510 -1.294 0.000 2.195 22 c HN 0.877 nan 8.230 nan 0.000 0.477 23 I N 7.517 127.994 120.570 -0.155 0.000 2.282 23 I HA 0.241 4.412 4.170 0.003 0.000 0.290 23 I C 0.324 176.420 176.117 -0.034 0.000 1.090 23 I CA -0.104 61.154 61.300 -0.070 0.000 1.231 23 I CB 0.754 38.742 38.000 -0.021 0.000 1.434 23 I HN 0.382 nan 8.210 nan 0.000 0.487 24 V N 4.612 124.533 119.914 0.010 0.000 2.924 24 V HA 0.317 4.438 4.120 0.003 0.000 0.305 24 V C 0.485 176.604 176.094 0.042 0.000 1.073 24 V CA 0.056 62.384 62.300 0.046 0.000 1.098 24 V CB 1.503 33.385 31.823 0.099 0.000 1.000 24 V HN 0.812 nan 8.190 nan 0.000 0.484 25 S N 1.468 117.198 115.700 0.050 0.000 2.533 25 S HA 0.606 5.078 4.470 0.003 0.000 0.271 25 S C 0.268 174.910 174.600 0.071 0.000 1.143 25 S CA 0.386 58.615 58.200 0.048 0.000 0.891 25 S CB 1.459 64.677 63.200 0.029 0.000 1.105 25 S HN 2.212 nan 8.310 nan 0.000 0.468 26 G N 1.811 110.649 108.800 0.063 0.000 2.160 26 G HA2 -0.177 3.785 3.960 0.003 0.000 0.251 26 G HA3 -0.177 3.785 3.960 0.003 0.000 0.251 26 G C -0.172 174.816 174.900 0.146 0.000 1.008 26 G CA 0.697 45.841 45.100 0.072 0.000 0.724 26 G HN 1.556 nan 8.290 nan 0.000 0.514 27 F N -0.341 119.571 119.950 -0.063 0.000 2.765 27 F HA 0.538 5.066 4.527 0.003 0.000 0.313 27 F C -0.363 175.380 175.800 -0.095 0.000 1.136 27 F CA -0.259 57.681 58.000 -0.101 0.000 0.952 27 F CB 0.773 39.689 39.000 -0.140 0.000 1.268 27 F HN 0.697 nan 8.300 nan 0.000 0.441 28 S N 4.139 119.720 115.700 -0.199 0.000 2.568 28 S HA 0.534 5.005 4.470 0.003 0.000 0.302 28 S C 0.811 175.466 174.600 0.092 0.000 1.082 28 S CA -0.425 57.757 58.200 -0.030 0.000 1.009 28 S CB 1.370 64.494 63.200 -0.128 0.000 1.069 28 S HN 0.971 nan 8.310 nan 0.000 0.500 29 I N 0.023 120.632 120.570 0.066 0.000 3.334 29 I HA 0.088 4.259 4.170 0.003 0.000 0.282 29 I C 1.109 177.258 176.117 0.054 0.000 1.313 29 I CA 0.697 62.019 61.300 0.036 0.000 1.396 29 I CB -1.131 36.843 38.000 -0.044 0.000 1.054 29 I HN 0.745 nan 8.210 nan 0.000 0.495 30 T N -1.684 112.900 114.554 0.049 0.000 3.023 30 T HA 0.174 4.526 4.350 0.003 0.000 0.253 30 T C 0.973 175.732 174.700 0.099 0.000 1.038 30 T CA -0.370 61.788 62.100 0.097 0.000 0.962 30 T CB -0.081 68.819 68.868 0.052 0.000 1.018 30 T HN 0.342 nan 8.240 nan 0.000 0.521 31 R N 3.580 124.073 120.500 -0.011 0.000 2.570 31 R HA 0.211 4.553 4.340 0.003 0.000 0.277 31 R C 0.511 176.762 176.300 -0.082 0.000 1.039 31 R CA 0.202 56.245 56.100 -0.093 0.000 1.065 31 R CB 0.170 30.298 30.300 -0.287 0.000 0.964 31 R HN 0.393 nan 8.270 nan 0.000 0.428 32 T N 1.743 116.133 114.554 -0.273 0.000 2.855 32 T HA 0.091 4.442 4.350 0.003 0.000 0.314 32 T C 0.569 174.940 174.700 -0.548 0.000 1.077 32 T CA 0.559 62.137 62.100 -0.870 0.000 1.095 32 T CB 0.419 68.930 68.868 -0.596 0.000 0.987 32 T HN 1.005 nan 8.240 nan 0.000 0.546 33 N N -1.479 116.691 118.700 -0.883 0.000 1.997 33 N HA -0.212 4.530 4.740 0.003 0.000 0.208 33 N C -0.492 174.912 175.510 -0.176 0.000 1.299 33 N CA 1.447 54.257 53.050 -0.399 0.000 3.527 33 N CB -1.644 36.575 38.487 -0.447 0.000 0.748 33 N HN 0.668 nan 8.380 nan 0.000 0.365 34 Y N 1.445 121.707 120.300 -0.063 0.000 2.188 34 Y HA 0.429 4.980 4.550 0.003 0.000 0.360 34 Y C 1.258 177.194 175.900 0.060 0.000 1.324 34 Y CA 0.424 58.536 58.100 0.020 0.000 1.726 34 Y CB 0.296 38.757 38.460 0.001 0.000 1.536 34 Y HN 0.132 nan 8.280 nan 0.000 0.628 35 H N -2.494 116.340 119.070 -0.392 0.000 2.951 35 H HA 0.080 4.638 4.556 0.003 0.000 0.292 35 H C -2.037 173.141 175.328 -0.250 0.000 1.412 35 H CA -1.469 54.428 56.048 -0.252 0.000 1.206 35 H CB 0.636 30.146 29.762 -0.420 0.000 1.862 35 H HN 0.672 nan 8.280 nan 0.000 0.502 36 W N 1.789 123.127 121.300 0.063 0.000 2.656 36 W HA 0.666 5.327 4.660 0.003 0.000 0.327 36 W C -0.726 175.809 176.519 0.026 0.000 1.041 36 W CA -0.360 57.015 57.345 0.052 0.000 1.229 36 W CB 1.400 30.864 29.460 0.007 0.000 1.397 36 W HN 0.253 nan 8.180 nan 0.000 0.479 37 I N 4.063 124.895 120.570 0.437 0.000 2.656 37 I HA 0.458 4.629 4.170 0.003 0.000 0.292 37 I C -0.329 176.054 176.117 0.444 0.000 1.144 37 I CA -1.160 60.398 61.300 0.430 0.000 1.038 37 I CB 2.066 40.383 38.000 0.528 0.000 1.244 37 I HN 0.323 nan 8.210 nan 0.000 0.420 38 R N 5.000 125.653 120.500 0.255 0.000 2.854 38 R HA 0.641 4.982 4.340 0.003 0.000 0.271 38 R C -1.534 174.801 176.300 0.058 0.000 0.994 38 R CA -0.653 55.419 56.100 -0.046 0.000 0.945 38 R CB 2.350 32.388 30.300 -0.437 0.000 1.194 38 R HN 0.761 nan 8.270 nan 0.000 0.476 39 Q N 2.546 122.329 119.800 -0.027 0.000 2.533 39 Q HA 0.429 4.770 4.340 0.003 0.000 0.251 39 Q C -1.402 174.588 176.000 -0.018 0.000 0.966 39 Q CA -0.509 55.335 55.803 0.067 0.000 0.714 39 Q CB 1.780 30.645 28.738 0.212 0.000 1.284 39 Q HN 0.812 nan 8.270 nan 0.000 0.478 40 A N 5.361 128.172 122.820 -0.015 0.000 2.565 40 A HA 0.284 4.606 4.320 0.003 0.000 0.237 40 A C -2.064 175.529 177.584 0.016 0.000 1.053 40 A CA -0.709 51.322 52.037 -0.009 0.000 0.755 40 A CB -0.343 18.668 19.000 0.018 0.000 0.980 40 A HN 0.683 nan 8.150 nan 0.000 0.506 41 P HA 0.089 nan 4.420 nan 0.000 0.264 41 P C 0.806 178.130 177.300 0.040 0.000 1.193 41 P CA 1.535 64.654 63.100 0.032 0.000 0.763 41 P CB 0.459 32.182 31.700 0.038 0.000 0.810 42 G N 2.102 110.926 108.800 0.041 0.000 2.198 42 G HA2 -0.251 3.711 3.960 0.003 0.000 0.260 42 G HA3 -0.251 3.711 3.960 0.003 0.000 0.260 42 G C -0.019 174.904 174.900 0.039 0.000 1.025 42 G CA 0.390 45.514 45.100 0.040 0.000 0.769 42 G HN 0.655 nan 8.290 nan 0.000 0.507 43 K N -1.281 119.144 120.400 0.041 0.000 2.430 43 K HA 0.658 4.979 4.320 0.003 0.000 0.268 43 K C 0.733 177.363 176.600 0.050 0.000 1.043 43 K CA -0.627 55.686 56.287 0.043 0.000 0.899 43 K CB 1.034 33.561 32.500 0.045 0.000 1.472 43 K HN 0.322 nan 8.250 nan 0.000 0.451 44 G N 0.522 109.355 108.800 0.054 0.000 2.616 44 G HA2 0.348 4.309 3.960 0.003 0.000 0.268 44 G HA3 0.348 4.309 3.960 0.003 0.000 0.268 44 G C -0.189 174.766 174.900 0.092 0.000 1.213 44 G CA -0.662 44.475 45.100 0.063 0.000 0.926 44 G HN 0.324 nan 8.290 nan 0.000 0.523 45 L N -0.181 121.107 121.223 0.109 0.000 2.461 45 L HA 0.314 4.656 4.340 0.003 0.000 0.272 45 L C 0.606 177.596 176.870 0.201 0.000 1.197 45 L CA 0.196 55.141 54.840 0.176 0.000 0.836 45 L CB 0.862 43.039 42.059 0.197 0.000 1.105 45 L HN 0.597 nan 8.230 nan 0.000 0.477 46 E N 1.780 122.126 120.200 0.243 0.000 2.263 46 E HA 0.143 4.495 4.350 0.003 0.000 0.268 46 E C -1.645 175.169 176.600 0.356 0.000 0.884 46 E CA -0.793 55.761 56.400 0.258 0.000 0.766 46 E CB 1.234 31.038 29.700 0.172 0.000 1.196 46 E HN 0.451 nan 8.360 nan 0.000 0.416 47 W N 5.747 127.182 121.300 0.226 0.000 2.202 47 W HA 0.214 4.876 4.660 0.003 0.000 0.332 47 W C 0.281 176.959 176.519 0.266 0.000 1.263 47 W CA 0.076 57.586 57.345 0.275 0.000 1.223 47 W CB 0.918 30.548 29.460 0.283 0.000 1.128 47 W HN 0.722 nan 8.180 nan 0.000 0.573 48 M N 3.236 122.469 119.600 -0.613 0.000 2.627 48 M HA 0.374 4.856 4.480 0.003 0.000 0.236 48 M C 0.726 176.544 176.300 -0.803 0.000 1.483 48 M CA 0.753 55.775 55.300 -0.464 0.000 1.139 48 M CB 0.751 33.294 32.600 -0.096 0.000 1.399 48 M HN 0.512 nan 8.290 nan 0.000 0.549 49 G N 1.056 109.136 108.800 -1.201 0.000 2.356 49 G HA2 0.526 4.488 3.960 0.003 0.000 0.294 49 G HA3 0.526 4.488 3.960 0.003 0.000 0.294 49 G C -1.941 172.722 174.900 -0.395 0.000 1.423 49 G CA -0.944 43.654 45.100 -0.837 0.000 0.806 49 G HN 0.314 nan 8.290 nan 0.000 0.527 50 R N -1.001 119.406 120.500 -0.155 0.000 2.739 50 R HA 0.807 5.149 4.340 0.003 0.000 0.271 50 R C -1.931 174.218 176.300 -0.251 0.000 1.010 50 R CA -1.052 54.898 56.100 -0.250 0.000 0.897 50 R CB 2.121 32.145 30.300 -0.459 0.000 1.236 50 R HN 0.835 nan 8.270 nan 0.000 0.466 51 I N 2.309 122.676 120.570 -0.339 0.000 2.468 51 I HA 0.368 4.539 4.170 0.003 0.000 0.285 51 I C -1.020 174.897 176.117 -0.334 0.000 1.039 51 I CA -0.580 60.551 61.300 -0.282 0.000 1.074 51 I CB 1.243 39.118 38.000 -0.208 0.000 1.228 51 I HN 0.774 nan 8.210 nan 0.000 0.436 52 C N 6.122 125.276 119.300 -0.243 0.000 2.459 52 C HA 0.175 4.636 4.460 0.003 0.000 0.374 52 C C 1.557 176.454 174.990 -0.154 0.000 1.241 52 C CA -0.271 58.642 59.018 -0.175 0.000 2.352 52 C CB 0.665 28.323 27.740 -0.137 0.000 2.490 52 C HN 0.920 nan 8.230 nan 0.000 0.583 53 Y N 1.934 122.187 120.300 -0.078 0.000 2.108 53 Y HA -0.297 4.255 4.550 0.003 0.000 0.274 53 Y C 1.454 177.334 175.900 -0.033 0.000 1.229 53 Y CA 2.263 60.341 58.100 -0.037 0.000 1.129 53 Y CB -0.919 37.559 38.460 0.029 0.000 0.946 53 Y HN 0.722 nan 8.280 nan 0.000 0.509 54 E N 0.904 120.439 120.200 -1.107 0.000 2.303 54 E HA 0.324 4.676 4.350 0.003 0.000 0.211 54 E C 1.490 177.886 176.600 -0.340 0.000 1.223 54 E CA 0.106 56.089 56.400 -0.694 0.000 1.344 54 E CB -0.279 28.918 29.700 -0.838 0.000 1.299 54 E HN 0.647 nan 8.360 nan 0.000 0.441 55 G N -0.046 108.614 108.800 -0.234 0.000 2.228 55 G HA2 -0.383 3.578 3.960 0.003 0.000 0.270 55 G HA3 -0.383 3.578 3.960 0.003 0.000 0.270 55 G C 0.540 175.363 174.900 -0.128 0.000 0.976 55 G CA 0.543 45.557 45.100 -0.143 0.000 0.636 55 G HN 0.430 nan 8.290 nan 0.000 0.542 56 S N 0.190 115.796 115.700 -0.156 0.000 2.552 56 S HA 0.474 4.946 4.470 0.003 0.000 0.289 56 S C 0.491 175.038 174.600 -0.089 0.000 1.304 56 S CA 0.310 58.453 58.200 -0.096 0.000 1.063 56 S CB 0.638 63.787 63.200 -0.086 0.000 0.848 56 S HN 0.418 nan 8.310 nan 0.000 0.499 57 I N 2.640 123.180 120.570 -0.051 0.000 2.689 57 I HA 0.476 4.647 4.170 0.003 0.000 0.299 57 I C -1.063 175.042 176.117 -0.020 0.000 1.059 57 I CA -0.752 60.485 61.300 -0.105 0.000 1.055 57 I CB 1.855 39.749 38.000 -0.175 0.000 1.243 57 I HN 0.586 nan 8.210 nan 0.000 0.425 58 Y N 4.881 125.061 120.300 -0.200 0.000 2.457 58 Y HA 0.544 5.095 4.550 0.003 0.000 0.343 58 Y C -1.639 174.175 175.900 -0.142 0.000 0.994 58 Y CA -0.673 57.412 58.100 -0.026 0.000 1.031 58 Y CB 1.667 40.219 38.460 0.154 0.000 1.246 58 Y HN 0.341 nan 8.280 nan 0.000 0.449 59 Y N 2.331 122.417 120.300 -0.357 0.000 2.429 59 Y HA 0.403 4.955 4.550 0.003 0.000 0.342 59 Y C 0.270 176.117 175.900 -0.089 0.000 1.004 59 Y CA -0.878 57.096 58.100 -0.211 0.000 1.075 59 Y CB 2.085 40.426 38.460 -0.199 0.000 1.214 59 Y HN 0.571 nan 8.280 nan 0.000 0.455 60 S N 3.608 119.384 115.700 0.126 0.000 2.549 60 S HA 0.069 4.540 4.470 0.003 0.000 0.286 60 S C -1.756 172.955 174.600 0.184 0.000 1.314 60 S CA -0.947 57.418 58.200 0.275 0.000 1.062 60 S CB 0.709 63.997 63.200 0.147 0.000 0.865 60 S HN 0.488 nan 8.310 nan 0.000 0.498 61 P HA -0.130 nan 4.420 nan 0.000 0.216 61 P C 1.645 178.983 177.300 0.063 0.000 1.153 61 P CA 1.627 64.789 63.100 0.103 0.000 0.858 61 P CB -0.105 31.669 31.700 0.124 0.000 0.789 62 S N -0.525 115.227 115.700 0.087 0.000 2.442 62 S HA -0.149 4.323 4.470 0.003 0.000 0.236 62 S C 1.546 176.165 174.600 0.031 0.000 1.007 62 S CA 1.468 59.705 58.200 0.061 0.000 0.965 62 S CB -1.317 61.933 63.200 0.083 0.000 0.773 62 S HN 0.317 nan 8.310 nan 0.000 0.504 63 I N -2.584 118.001 120.570 0.025 0.000 4.147 63 I HA 0.472 4.644 4.170 0.003 0.000 0.329 63 I C 1.477 177.544 176.117 -0.083 0.000 1.424 63 I CA -0.534 60.761 61.300 -0.010 0.000 1.127 63 I CB 0.217 38.228 38.000 0.019 0.000 1.128 63 I HN -0.026 nan 8.210 nan 0.000 0.417 64 K N 2.138 122.473 120.400 -0.108 0.000 2.057 64 K HA -0.138 4.184 4.320 0.003 0.000 0.207 64 K C 1.910 178.301 176.600 -0.348 0.000 1.049 64 K CA 2.027 58.135 56.287 -0.299 0.000 0.931 64 K CB -0.012 32.376 32.500 -0.186 0.000 0.714 64 K HN 0.571 nan 8.250 nan 0.000 0.440 65 S N 0.486 116.071 115.700 -0.192 0.000 2.607 65 S HA -0.046 4.426 4.470 0.003 0.000 0.224 65 S C 1.028 175.540 174.600 -0.147 0.000 0.969 65 S CA 0.121 58.225 58.200 -0.160 0.000 0.927 65 S CB -0.198 62.945 63.200 -0.095 0.000 0.772 65 S HN 0.487 nan 8.310 nan 0.000 0.533 66 R N 0.540 120.948 120.500 -0.153 0.000 2.661 66 R HA 0.467 4.809 4.340 0.003 0.000 0.429 66 R C -0.354 175.874 176.300 -0.121 0.000 1.044 66 R CA -0.074 55.956 56.100 -0.116 0.000 1.065 66 R CB 0.191 30.447 30.300 -0.074 0.000 1.377 66 R HN 0.287 nan 8.270 nan 0.000 0.600 67 S N -0.297 115.298 115.700 -0.174 0.000 2.587 67 S HA 0.647 5.118 4.470 0.003 0.000 0.269 67 S C -1.161 173.383 174.600 -0.093 0.000 1.154 67 S CA -0.394 57.742 58.200 -0.108 0.000 0.824 67 S CB 2.006 65.184 63.200 -0.036 0.000 1.118 67 S HN 0.285 nan 8.310 nan 0.000 0.462 68 T N 0.373 114.979 114.554 0.086 0.000 3.105 68 T HA 0.609 4.961 4.350 0.003 0.000 0.321 68 T C -0.936 173.902 174.700 0.230 0.000 1.135 68 T CA -0.537 61.699 62.100 0.226 0.000 1.053 68 T CB 0.740 69.663 68.868 0.092 0.000 1.133 68 T HN 0.707 nan 8.240 nan 0.000 0.463 69 I N 3.192 123.922 120.570 0.267 0.000 2.339 69 I HA 0.513 4.685 4.170 0.003 0.000 0.290 69 I C 0.546 176.766 176.117 0.173 0.000 0.994 69 I CA -0.342 61.048 61.300 0.150 0.000 1.191 69 I CB 1.450 39.435 38.000 -0.024 0.000 1.343 69 I HN 0.912 nan 8.210 nan 0.000 0.458 70 S N 6.503 122.365 115.700 0.270 0.000 2.823 70 S HA 0.929 5.400 4.470 0.003 0.000 0.316 70 S C -0.487 174.315 174.600 0.336 0.000 1.116 70 S CA -0.996 57.371 58.200 0.278 0.000 0.911 70 S CB 2.201 65.573 63.200 0.288 0.000 1.276 70 S HN 0.741 nan 8.310 nan 0.000 0.565 71 R N -0.800 119.882 120.500 0.304 0.000 2.728 71 R HA 0.612 4.953 4.340 0.003 0.000 0.274 71 R C -2.449 173.984 176.300 0.221 0.000 1.030 71 R CA -0.788 55.400 56.100 0.146 0.000 0.876 71 R CB 0.935 31.271 30.300 0.060 0.000 1.259 71 R HN 0.593 nan 8.270 nan 0.000 0.468 72 D N 0.604 121.070 120.400 0.110 0.000 2.421 72 D HA 0.186 4.828 4.640 0.003 0.000 0.254 72 D C -0.089 176.255 176.300 0.075 0.000 1.238 72 D CA -0.385 53.713 54.000 0.163 0.000 0.919 72 D CB 2.100 43.071 40.800 0.285 0.000 1.152 72 D HN 0.600 nan 8.370 nan 0.000 0.552 73 T N 1.166 115.757 114.554 0.061 0.000 2.684 73 T HA -0.141 4.210 4.350 0.003 0.000 0.267 73 T C 1.939 176.660 174.700 0.034 0.000 1.036 73 T CA 1.341 63.463 62.100 0.036 0.000 1.148 73 T CB 0.171 69.057 68.868 0.030 0.000 0.863 73 T HN 0.314 nan 8.240 nan 0.000 0.436 74 S N 1.753 117.480 115.700 0.044 0.000 2.354 74 S HA -0.022 4.449 4.470 0.003 0.000 0.219 74 S C 2.019 176.642 174.600 0.038 0.000 1.035 74 S CA 1.132 59.355 58.200 0.038 0.000 1.037 74 S CB -0.615 62.610 63.200 0.043 0.000 0.956 74 S HN 0.362 nan 8.310 nan 0.000 0.428 75 L N 1.232 122.489 121.223 0.057 0.000 2.376 75 L HA 0.067 4.409 4.340 0.003 0.000 0.219 75 L C 0.505 177.398 176.870 0.039 0.000 1.133 75 L CA 0.280 55.153 54.840 0.056 0.000 0.816 75 L CB -0.851 41.262 42.059 0.090 0.000 0.933 75 L HN 0.406 nan 8.230 nan 0.000 0.449 76 N N 1.192 119.911 118.700 0.032 0.000 2.663 76 N HA -0.203 4.539 4.740 0.003 0.000 0.263 76 N C -0.571 174.950 175.510 0.019 0.000 1.109 76 N CA 0.870 53.935 53.050 0.025 0.000 0.701 76 N CB -0.628 37.873 38.487 0.023 0.000 0.879 76 N HN 0.625 nan 8.380 nan 0.000 0.550 77 K N -0.393 119.994 120.400 -0.021 0.000 2.578 77 K HA 0.598 4.920 4.320 0.003 0.000 0.269 77 K C -1.051 175.361 176.600 -0.314 0.000 0.941 77 K CA -1.067 55.153 56.287 -0.112 0.000 0.847 77 K CB 0.807 33.212 32.500 -0.158 0.000 1.397 77 K HN 0.071 nan 8.250 nan 0.000 0.422 78 F N -0.215 119.385 119.950 -0.582 0.000 2.579 78 F HA 0.840 5.368 4.527 0.003 0.000 0.324 78 F C -1.184 174.271 175.800 -0.575 0.000 1.058 78 F CA -1.314 56.300 58.000 -0.644 0.000 0.944 78 F CB 0.833 39.698 39.000 -0.225 0.000 1.245 78 F HN 0.441 nan 8.300 nan 0.000 0.477 79 F N 1.087 121.225 119.950 0.312 0.000 2.706 79 F HA 0.796 5.325 4.527 0.003 0.000 0.328 79 F C -0.911 174.902 175.800 0.022 0.000 1.123 79 F CA -1.480 56.616 58.000 0.161 0.000 0.978 79 F CB 1.773 40.784 39.000 0.019 0.000 1.404 79 F HN 0.708 nan 8.300 nan 0.000 0.497 80 I N 0.517 120.991 120.570 -0.160 0.000 2.841 80 I HA 0.379 4.550 4.170 0.003 0.000 0.298 80 I C -1.836 174.096 176.117 -0.309 0.000 1.304 80 I CA -0.306 60.772 61.300 -0.369 0.000 1.019 80 I CB 2.346 39.779 38.000 -0.943 0.000 1.282 80 I HN 0.788 nan 8.210 nan 0.000 0.432 81 Q N 6.154 125.838 119.800 -0.193 0.000 2.423 81 Q HA 0.832 5.174 4.340 0.003 0.000 0.278 81 Q C -1.976 173.933 176.000 -0.151 0.000 1.097 81 Q CA -0.603 55.094 55.803 -0.176 0.000 0.809 81 Q CB 2.894 31.561 28.738 -0.117 0.000 1.391 81 Q HN 0.686 nan 8.270 nan 0.000 0.428 82 V N -1.606 118.297 119.914 -0.018 0.000 3.307 82 V HA 0.835 4.957 4.120 0.003 0.000 0.283 82 V C -1.103 174.997 176.094 0.010 0.000 1.618 82 V CA -0.049 62.249 62.300 -0.003 0.000 1.052 82 V CB 1.320 33.139 31.823 -0.007 0.000 1.200 82 V HN 1.060 nan 8.190 nan 0.000 0.468 83 T N -1.960 112.609 114.554 0.025 0.000 2.731 83 T HA 0.451 4.803 4.350 0.003 0.000 0.300 83 T C 0.396 175.124 174.700 0.046 0.000 1.283 83 T CA -0.028 62.090 62.100 0.030 0.000 1.005 83 T CB 1.389 70.272 68.868 0.025 0.000 1.420 83 T HN 0.852 nan 8.240 nan 0.000 0.503 84 N N 0.626 119.355 118.700 0.047 0.000 2.192 84 N HA -0.123 4.619 4.740 0.003 0.000 0.188 84 N C 1.478 177.025 175.510 0.061 0.000 1.013 84 N CA 1.321 54.406 53.050 0.059 0.000 0.863 84 N CB -0.182 38.338 38.487 0.054 0.000 0.990 84 N HN 0.607 nan 8.380 nan 0.000 0.430 85 E N 0.801 121.032 120.200 0.053 0.000 2.267 85 E HA -0.166 4.185 4.350 0.003 0.000 0.197 85 E C 0.470 177.110 176.600 0.066 0.000 0.998 85 E CA 0.844 57.276 56.400 0.053 0.000 0.830 85 E CB -0.153 29.574 29.700 0.046 0.000 0.751 85 E HN 0.553 nan 8.360 nan 0.000 0.491 86 D N 0.793 121.242 120.400 0.081 0.000 2.340 86 D HA -0.011 4.631 4.640 0.003 0.000 0.220 86 D C 0.080 176.478 176.300 0.164 0.000 1.039 86 D CA 0.320 54.397 54.000 0.127 0.000 0.866 86 D CB 0.240 41.106 40.800 0.109 0.000 0.913 86 D HN -0.010 nan 8.370 nan 0.000 0.523 87 T N 1.481 116.103 114.554 0.113 0.000 2.834 87 T HA 0.465 4.816 4.350 0.003 0.000 0.298 87 T C 0.262 175.002 174.700 0.067 0.000 0.966 87 T CA -0.104 62.063 62.100 0.111 0.000 1.141 87 T CB 1.324 70.246 68.868 0.091 0.000 0.905 87 T HN 0.143 nan 8.240 nan 0.000 0.535 88 A N 3.616 126.468 122.820 0.053 0.000 2.428 88 A HA 0.702 5.024 4.320 0.003 0.000 0.304 88 A C -1.494 175.999 177.584 -0.152 0.000 1.085 88 A CA -0.957 51.019 52.037 -0.102 0.000 0.605 88 A CB 0.935 19.775 19.000 -0.266 0.000 1.393 88 A HN 0.715 nan 8.150 nan 0.000 0.541 89 M N 0.499 119.945 119.600 -0.256 0.000 2.268 89 M HA 0.723 5.204 4.480 0.003 0.000 0.344 89 M C -2.009 173.999 176.300 -0.488 0.000 1.106 89 M CA -0.143 54.989 55.300 -0.280 0.000 1.010 89 M CB 1.005 33.440 32.600 -0.275 0.000 1.649 89 M HN 0.561 nan 8.290 nan 0.000 0.443 90 Y N 3.996 124.166 120.300 -0.217 0.000 2.352 90 Y HA 0.567 5.119 4.550 0.003 0.000 0.339 90 Y C -1.293 174.555 175.900 -0.086 0.000 0.992 90 Y CA -0.283 57.803 58.100 -0.022 0.000 1.100 90 Y CB 1.198 39.724 38.460 0.109 0.000 1.192 90 Y HN 0.554 nan 8.280 nan 0.000 0.458 91 Y N 1.076 121.621 120.300 0.408 0.000 2.570 91 Y HA 0.678 5.230 4.550 0.003 0.000 0.345 91 Y C -0.227 175.718 175.900 0.075 0.000 1.014 91 Y CA -1.494 56.772 58.100 0.276 0.000 1.063 91 Y CB 1.721 40.421 38.460 0.400 0.000 1.272 91 Y HN 0.697 nan 8.280 nan 0.000 0.477 92 c N -0.019 118.556 118.600 -0.042 0.000 2.712 92 c HA 0.977 5.548 4.570 0.003 0.000 0.308 92 c C -0.260 173.643 174.090 -0.311 0.000 1.201 92 c CA -0.735 55.306 56.329 -0.479 0.000 1.554 92 c CB 0.727 42.584 42.510 -1.090 0.000 2.117 92 c HN 0.984 nan 8.230 nan 0.000 0.480 93 S N 1.589 117.042 115.700 -0.413 0.000 2.776 93 S HA 0.786 5.258 4.470 0.003 0.000 0.292 93 S C -1.231 173.121 174.600 -0.413 0.000 1.187 93 S CA -0.827 57.052 58.200 -0.536 0.000 0.834 93 S CB 1.554 64.045 63.200 -1.181 0.000 1.199 93 S HN 1.194 nan 8.310 nan 0.000 0.514 94 R N 0.212 120.482 120.500 -0.382 0.000 2.670 94 R HA 0.608 4.950 4.340 0.003 0.000 0.289 94 R C -1.344 174.890 176.300 -0.110 0.000 0.965 94 R CA -0.407 55.577 56.100 -0.194 0.000 0.899 94 R CB 1.760 31.970 30.300 -0.150 0.000 1.173 94 R HN 0.866 nan 8.270 nan 0.000 0.456 95 E N 2.413 122.624 120.200 0.019 0.000 2.266 95 E HA 0.129 4.481 4.350 0.003 0.000 0.268 95 E C -1.533 175.040 176.600 -0.046 0.000 0.879 95 E CA -0.725 55.721 56.400 0.077 0.000 0.762 95 E CB 1.717 31.534 29.700 0.195 0.000 1.199 95 E HN 0.668 nan 8.360 nan 0.000 0.422 96 N N 2.396 120.976 118.700 -0.200 0.000 2.767 96 N HA 0.030 4.771 4.740 0.003 0.000 0.238 96 N C 0.527 175.878 175.510 -0.264 0.000 1.083 96 N CA -0.108 52.571 53.050 -0.618 0.000 0.964 96 N CB 0.330 38.506 38.487 -0.518 0.000 1.252 96 N HN 0.523 nan 8.380 nan 0.000 0.512 97 H N 2.742 121.647 119.070 -0.275 0.000 2.422 97 H HA -0.133 4.425 4.556 0.003 0.000 0.298 97 H C 1.688 176.903 175.328 -0.188 0.000 1.098 97 H CA 1.785 57.749 56.048 -0.140 0.000 1.315 97 H CB 0.310 30.044 29.762 -0.048 0.000 1.382 97 H HN 0.622 nan 8.280 nan 0.000 0.523 98 M N -1.118 118.250 119.600 -0.385 0.000 2.200 98 M HA -0.101 4.381 4.480 0.003 0.000 0.265 98 M C 0.844 176.882 176.300 -0.436 0.000 1.066 98 M CA 1.563 56.545 55.300 -0.531 0.000 1.127 98 M CB -0.025 32.131 32.600 -0.740 0.000 1.379 98 M HN 0.261 nan 8.290 nan 0.000 0.420 99 Y N -2.183 118.019 120.300 -0.164 0.000 2.526 99 Y HA 0.323 4.875 4.550 0.003 0.000 0.265 99 Y C -0.044 175.792 175.900 -0.107 0.000 1.092 99 Y CA -0.970 57.055 58.100 -0.124 0.000 1.277 99 Y CB -0.206 38.193 38.460 -0.103 0.000 1.228 99 Y HN -0.140 nan 8.280 nan 0.000 0.507 100 F N 2.860 122.762 119.950 -0.080 0.000 2.413 100 F HA 0.252 4.781 4.527 0.003 0.000 0.359 100 F C 0.839 176.650 175.800 0.018 0.000 1.122 100 F CA -1.884 56.016 58.000 -0.167 0.000 1.160 100 F CB 0.344 39.096 39.000 -0.412 0.000 1.146 100 F HN 0.147 nan 8.300 nan 0.000 0.514 101 D N 0.394 120.890 120.400 0.160 0.000 2.366 101 D HA 0.104 4.745 4.640 0.003 0.000 0.205 101 D C -0.011 176.387 176.300 0.162 0.000 1.022 101 D CA 0.522 54.621 54.000 0.165 0.000 0.868 101 D CB 0.264 41.129 40.800 0.109 0.000 0.953 101 D HN 0.133 nan 8.370 nan 0.000 0.514 102 V N 0.388 120.332 119.914 0.050 0.000 2.686 102 V HA 0.469 4.590 4.120 0.003 0.000 0.306 102 V C -1.446 174.629 176.094 -0.031 0.000 1.065 102 V CA -0.941 61.400 62.300 0.069 0.000 0.894 102 V CB 1.792 33.595 31.823 -0.033 0.000 1.004 102 V HN 0.037 nan 8.190 nan 0.000 0.424 103 W N 1.718 123.014 121.300 -0.007 0.000 2.864 103 W HA 0.785 5.446 4.660 0.003 0.000 0.343 103 W C 0.595 177.128 176.519 0.023 0.000 1.109 103 W CA -0.524 56.821 57.345 -0.001 0.000 1.192 103 W CB 1.827 31.264 29.460 -0.039 0.000 1.426 103 W HN 0.787 nan 8.180 nan 0.000 0.529 104 G N 0.526 109.482 108.800 0.260 0.000 2.557 104 G HA2 0.342 4.304 3.960 0.003 0.000 0.292 104 G HA3 0.342 4.304 3.960 0.003 0.000 0.292 104 G C 0.392 175.480 174.900 0.313 0.000 1.237 104 G CA -0.375 44.846 45.100 0.202 0.000 0.978 104 G HN 0.520 nan 8.290 nan 0.000 0.498 105 Q N -0.908 119.025 119.800 0.222 0.000 2.230 105 Q HA 0.301 4.642 4.340 0.003 0.000 0.202 105 Q C 1.205 177.371 176.000 0.276 0.000 0.963 105 Q CA 0.657 56.596 55.803 0.227 0.000 0.866 105 Q CB -0.422 28.387 28.738 0.119 0.000 0.931 105 Q HN 1.693 nan 8.270 nan 0.000 0.452 106 G N 1.056 109.971 108.800 0.191 0.000 3.450 106 G HA2 -0.141 3.820 3.960 0.003 0.000 0.668 106 G HA3 -0.141 3.820 3.960 0.003 0.000 0.668 106 G C -0.050 174.792 174.900 -0.097 0.000 0.941 106 G CA -0.099 44.952 45.100 -0.082 0.000 0.766 106 G HN 0.673 nan 8.290 nan 0.000 0.451 107 T N 0.300 114.850 114.554 -0.007 0.000 2.754 107 T HA 0.742 5.093 4.350 0.003 0.000 0.286 107 T C 0.654 175.358 174.700 0.008 0.000 0.997 107 T CA 0.241 62.344 62.100 0.005 0.000 0.982 107 T CB 1.633 70.519 68.868 0.029 0.000 1.027 107 T HN 0.873 nan 8.240 nan 0.000 0.529 108 T N 0.749 115.307 114.554 0.007 0.000 2.888 108 T HA 0.625 4.977 4.350 0.003 0.000 0.284 108 T C -0.729 174.001 174.700 0.050 0.000 1.017 108 T CA -0.661 61.452 62.100 0.021 0.000 1.022 108 T CB 1.406 70.260 68.868 -0.024 0.000 1.013 108 T HN 0.589 nan 8.240 nan 0.000 0.465 109 V N 2.505 122.482 119.914 0.105 0.000 2.686 109 V HA 0.559 4.680 4.120 0.003 0.000 0.306 109 V C -0.438 175.710 176.094 0.090 0.000 1.065 109 V CA -0.799 61.554 62.300 0.087 0.000 0.894 109 V CB 2.400 34.280 31.823 0.095 0.000 1.004 109 V HN 1.027 nan 8.190 nan 0.000 0.424 110 T N 3.602 118.192 114.554 0.060 0.000 2.809 110 T HA 0.474 4.825 4.350 0.003 0.000 0.284 110 T C -0.419 174.345 174.700 0.107 0.000 0.992 110 T CA -0.428 61.721 62.100 0.082 0.000 0.957 110 T CB 1.629 70.524 68.868 0.045 0.000 0.942 110 T HN 0.319 nan 8.240 nan 0.000 0.439 111 V N 3.521 123.500 119.914 0.109 0.000 2.408 111 V HA 0.682 4.804 4.120 0.003 0.000 0.267 111 V C 0.340 176.507 176.094 0.122 0.000 1.047 111 V CA 0.195 62.553 62.300 0.095 0.000 0.937 111 V CB 0.879 32.746 31.823 0.073 0.000 0.999 111 V HN 0.983 nan 8.190 nan 0.000 0.472 112 S N 2.985 118.761 115.700 0.127 0.000 2.636 112 S HA 0.376 4.848 4.470 0.003 0.000 0.266 112 S C 0.478 175.127 174.600 0.082 0.000 1.147 112 S CA 0.020 58.296 58.200 0.127 0.000 0.815 112 S CB 1.994 65.338 63.200 0.240 0.000 1.119 112 S HN 0.611 nan 8.310 nan 0.000 0.470 113 S N 0.773 116.489 115.700 0.027 0.000 2.523 113 S HA 0.433 4.904 4.470 0.003 0.000 0.217 113 S C 0.691 175.260 174.600 -0.052 0.000 0.996 113 S CA 0.223 58.421 58.200 -0.004 0.000 0.921 113 S CB 0.300 63.489 63.200 -0.019 0.000 0.829 113 S HN 1.007 nan 8.310 nan 0.000 0.495 114 A N 2.426 125.164 122.820 -0.135 0.000 2.520 114 A HA 0.225 4.547 4.320 0.003 0.000 0.235 114 A C 0.427 177.902 177.584 -0.182 0.000 1.065 114 A CA 0.074 51.911 52.037 -0.334 0.000 0.764 114 A CB 0.071 18.508 19.000 -0.938 0.000 1.002 114 A HN 0.327 nan 8.150 nan 0.000 0.502 115 K N 1.102 121.405 120.400 -0.161 0.000 2.322 115 K HA 0.154 4.475 4.320 0.003 0.000 0.283 115 K C 0.318 176.980 176.600 0.105 0.000 1.042 115 K CA 0.214 56.493 56.287 -0.013 0.000 0.958 115 K CB 0.538 33.028 32.500 -0.017 0.000 0.984 115 K HN 0.705 nan 8.250 nan 0.000 0.473 116 T N 3.568 118.253 114.554 0.219 0.000 3.859 116 T HA 0.048 4.399 4.350 0.003 0.000 0.251 116 T C -0.372 174.501 174.700 0.287 0.000 1.079 116 T CA -0.377 61.935 62.100 0.353 0.000 1.151 116 T CB -0.768 68.261 68.868 0.268 0.000 1.173 116 T HN 0.526 nan 8.240 nan 0.000 0.885 117 T N 8.118 122.848 114.554 0.293 0.000 2.907 117 T HA 0.355 4.707 4.350 0.003 0.000 0.298 117 T C -2.090 172.760 174.700 0.249 0.000 1.017 117 T CA -0.966 61.262 62.100 0.214 0.000 1.118 117 T CB 1.162 70.124 68.868 0.156 0.000 0.948 117 T HN 0.504 nan 8.240 nan 0.000 0.531 118 P HA 0.391 nan 4.420 nan 0.000 0.279 118 P C -2.856 174.469 177.300 0.043 0.000 1.282 118 P CA -1.636 61.548 63.100 0.141 0.000 0.788 118 P CB 0.109 31.880 31.700 0.118 0.000 1.139 119 P HA 0.254 nan 4.420 nan 0.000 0.292 119 P C -1.153 176.092 177.300 -0.092 0.000 1.308 119 P CA -0.717 62.357 63.100 -0.044 0.000 0.933 119 P CB 1.524 33.101 31.700 -0.205 0.000 1.217 120 S N 0.218 115.832 115.700 -0.144 0.000 2.449 120 S HA 0.468 4.940 4.470 0.003 0.000 0.310 120 S C -0.032 174.248 174.600 -0.533 0.000 1.096 120 S CA -0.769 57.242 58.200 -0.315 0.000 1.095 120 S CB 0.982 63.975 63.200 -0.346 0.000 1.007 120 S HN 0.222 nan 8.310 nan 0.000 0.474 121 V N 4.019 123.661 119.914 -0.452 0.000 2.350 121 V HA 0.352 4.474 4.120 0.003 0.000 0.276 121 V C -1.182 174.677 176.094 -0.392 0.000 1.028 121 V CA -0.569 61.508 62.300 -0.371 0.000 0.860 121 V CB -0.466 31.234 31.823 -0.206 0.000 0.990 121 V HN 0.792 nan 8.190 nan 0.000 0.453 122 Y N 6.548 126.864 120.300 0.027 0.000 2.387 122 Y HA 0.578 5.129 4.550 0.002 0.000 0.336 122 Y C -2.117 173.811 175.900 0.048 0.000 1.067 122 Y CA -3.207 54.913 58.100 0.033 0.000 1.114 122 Y CB 1.656 40.138 38.460 0.037 0.000 1.208 122 Y HN 0.406 nan 8.280 nan 0.000 0.458 123 P HA 0.250 nan 4.420 nan 0.000 0.300 123 P C -1.229 176.168 177.300 0.161 0.000 1.326 123 P CA -0.497 62.704 63.100 0.167 0.000 0.844 123 P CB 1.696 33.476 31.700 0.133 0.000 0.992 124 L N 3.528 124.853 121.223 0.171 0.000 2.259 124 L HA 0.574 4.916 4.340 0.003 0.000 0.288 124 L C 0.673 177.610 176.870 0.111 0.000 1.051 124 L CA -0.271 54.648 54.840 0.131 0.000 0.824 124 L CB 0.194 42.333 42.059 0.134 0.000 1.206 124 L HN 0.445 nan 8.230 nan 0.000 0.429 125 A N 5.174 128.043 122.820 0.082 0.000 2.340 125 A HA 0.906 5.228 4.320 0.003 0.000 0.331 125 A C -2.436 175.173 177.584 0.043 0.000 1.140 125 A CA -1.575 50.501 52.037 0.064 0.000 0.801 125 A CB 0.495 19.531 19.000 0.061 0.000 1.234 125 A HN 0.525 nan 8.150 nan 0.000 0.469 126 P HA 0.106 nan 4.420 nan 0.000 0.264 126 P C 0.688 177.999 177.300 0.019 0.000 1.179 126 P CA 0.519 63.632 63.100 0.021 0.000 0.763 126 P CB 0.498 32.208 31.700 0.016 0.000 0.806 127 G N 1.989 110.798 108.800 0.014 0.000 3.090 127 G HA2 0.160 4.122 3.960 0.003 0.000 0.259 127 G HA3 0.160 4.122 3.960 0.003 0.000 0.259 127 G C 0.649 175.555 174.900 0.009 0.000 0.797 127 G CA 0.237 45.344 45.100 0.011 0.000 2.032 127 G HN 0.501 nan 8.290 nan 0.000 0.614 128 S N -1.209 114.498 115.700 0.011 0.000 2.524 128 S HA -0.271 4.200 4.470 0.003 0.000 0.249 128 S C 1.354 175.959 174.600 0.008 0.000 1.261 128 S CA 0.990 59.196 58.200 0.009 0.000 1.551 128 S CB -1.475 61.729 63.200 0.007 0.000 1.976 128 S HN 1.742 nan 8.310 nan 0.000 0.639 129 A N 1.445 124.269 122.820 0.007 0.000 2.437 129 A HA 0.741 5.062 4.320 0.003 0.000 0.303 129 A C 0.556 178.143 177.584 0.005 0.000 1.324 129 A CA 0.442 52.482 52.037 0.005 0.000 0.983 129 A CB -0.071 18.931 19.000 0.004 0.000 1.142 129 A HN 1.060 nan 8.150 nan 0.000 0.541 134 T N 0.850 115.405 114.554 0.002 0.000 2.875 134 T HA 0.405 4.756 4.350 0.003 0.000 0.307 134 T C 0.268 174.968 174.700 0.000 0.000 1.013 134 T CA 0.336 62.436 62.100 0.001 0.000 0.970 134 T CB -0.172 68.697 68.868 0.002 0.000 0.986 134 T HN 0.442 nan 8.240 nan 0.000 0.536 135 N N 2.418 121.118 118.700 0.000 0.000 3.057 135 N HA -0.223 4.518 4.740 0.003 0.000 0.194 135 N C 0.557 176.066 175.510 -0.002 0.000 0.872 135 N CA 1.456 54.506 53.050 -0.000 0.000 0.916 135 N CB -1.246 37.241 38.487 -0.000 0.000 0.864 135 N HN 0.702 nan 8.380 nan 0.000 0.641 136 S N -1.280 114.418 115.700 -0.003 0.000 2.730 136 S HA 0.451 4.922 4.470 0.003 0.000 0.244 136 S C 0.020 174.616 174.600 -0.007 0.000 1.022 136 S CA -0.394 57.804 58.200 -0.004 0.000 1.014 136 S CB 0.482 63.679 63.200 -0.004 0.000 0.963 136 S HN 0.391 nan 8.310 nan 0.000 0.540 137 M N 2.458 122.053 119.600 -0.008 0.000 2.213 137 M HA 0.505 4.987 4.480 0.003 0.000 0.286 137 M C -1.203 175.088 176.300 -0.015 0.000 1.008 137 M CA -0.537 54.754 55.300 -0.014 0.000 0.937 137 M CB 1.835 34.427 32.600 -0.013 0.000 1.600 137 M HN -0.028 nan 8.290 nan 0.000 0.450 138 V N 1.601 121.502 119.914 -0.022 0.000 2.612 138 V HA 0.698 4.819 4.120 0.003 0.000 0.301 138 V C 0.319 176.390 176.094 -0.038 0.000 1.046 138 V CA -0.503 61.783 62.300 -0.022 0.000 0.946 138 V CB 1.845 33.657 31.823 -0.019 0.000 1.003 138 V HN 0.865 nan 8.190 nan 0.000 0.459 139 T N 5.515 120.051 114.554 -0.030 0.000 2.815 139 T HA 0.659 5.010 4.350 0.003 0.000 0.289 139 T C -0.808 173.870 174.700 -0.036 0.000 1.000 139 T CA -0.311 61.764 62.100 -0.041 0.000 0.958 139 T CB 0.663 69.528 68.868 -0.005 0.000 0.944 139 T HN 0.297 nan 8.240 nan 0.000 0.442 140 L N 2.038 123.209 121.223 -0.087 0.000 2.235 140 L HA 1.035 5.377 4.340 0.003 0.000 0.260 140 L C 0.699 177.550 176.870 -0.033 0.000 1.025 140 L CA -0.933 53.886 54.840 -0.034 0.000 0.836 140 L CB 0.921 42.968 42.059 -0.020 0.000 1.395 140 L HN 0.791 nan 8.230 nan 0.000 0.443 141 G N -1.358 107.536 108.800 0.157 0.000 2.576 141 G HA2 0.510 4.471 3.960 0.003 0.000 0.290 141 G HA3 0.510 4.471 3.960 0.003 0.000 0.290 141 G C -2.139 173.055 174.900 0.489 0.000 1.442 141 G CA -0.384 44.934 45.100 0.364 0.000 0.792 141 G HN 0.610 nan 8.290 nan 0.000 0.491 142 c N -0.064 118.844 118.600 0.513 0.000 2.411 142 c HA 0.777 5.348 4.570 0.003 0.000 0.330 142 c C -0.436 173.768 174.090 0.190 0.000 1.224 142 c CA -0.587 55.890 56.329 0.246 0.000 1.770 142 c CB 0.880 43.400 42.510 0.017 0.000 2.297 142 c HN 0.759 nan 8.230 nan 0.000 0.507 143 L N 5.122 126.433 121.223 0.147 0.000 2.305 143 L HA 0.748 5.090 4.340 0.003 0.000 0.284 143 L C -0.792 176.119 176.870 0.069 0.000 1.013 143 L CA -0.064 54.865 54.840 0.148 0.000 0.819 143 L CB 1.222 43.410 42.059 0.215 0.000 1.227 143 L HN 0.450 nan 8.230 nan 0.000 0.417 144 V N 5.804 125.765 119.914 0.078 0.000 2.357 144 V HA 0.553 4.675 4.120 0.003 0.000 0.284 144 V C -0.093 176.090 176.094 0.148 0.000 1.018 144 V CA -0.637 61.684 62.300 0.036 0.000 0.841 144 V CB 1.292 33.134 31.823 0.033 0.000 0.991 144 V HN 0.843 nan 8.190 nan 0.000 0.437 145 K N 3.122 123.578 120.400 0.093 0.000 2.385 145 K HA 0.659 4.981 4.320 0.003 0.000 0.248 145 K C 0.632 177.312 176.600 0.134 0.000 0.955 145 K CA 0.061 56.436 56.287 0.147 0.000 0.816 145 K CB 1.941 34.562 32.500 0.201 0.000 1.250 145 K HN 0.931 nan 8.250 nan 0.000 0.434 146 G N 2.639 111.491 108.800 0.087 0.000 2.273 146 G HA2 -0.281 3.680 3.960 0.003 0.000 0.280 146 G HA3 -0.281 3.680 3.960 0.003 0.000 0.280 146 G C -0.687 174.268 174.900 0.090 0.000 1.047 146 G CA 1.130 46.263 45.100 0.055 0.000 0.869 146 G HN 0.640 nan 8.290 nan 0.000 0.502 147 Y N -2.300 118.037 120.300 0.061 0.000 2.602 147 Y HA 0.885 5.436 4.550 0.003 0.000 0.330 147 Y C -0.435 175.630 175.900 0.276 0.000 1.114 147 Y CA -3.070 55.036 58.100 0.010 0.000 1.182 147 Y CB 1.492 39.752 38.460 -0.334 0.000 1.305 147 Y HN 0.433 nan 8.280 nan 0.000 0.502 148 F N 2.800 122.922 119.950 0.286 0.000 2.652 148 F HA 0.551 5.079 4.527 0.002 0.000 0.320 148 F C -3.099 172.967 175.800 0.443 0.000 1.115 148 F CA -1.829 56.389 58.000 0.362 0.000 1.053 148 F CB 2.246 41.353 39.000 0.179 0.000 1.297 148 F HN 0.476 nan 8.300 nan 0.000 0.471 149 P HA 0.266 nan 4.420 nan 0.000 0.304 149 P C -0.976 176.284 177.300 -0.067 0.000 1.310 149 P CA -0.330 62.414 63.100 -0.595 0.000 0.796 149 P CB 1.397 32.752 31.700 -0.577 0.000 1.297 150 E N 0.425 120.419 120.200 -0.343 0.000 2.408 150 E HA 0.194 4.545 4.350 0.003 0.000 0.259 150 E C -1.755 174.786 176.600 -0.099 0.000 1.110 150 E CA -0.800 55.453 56.400 -0.245 0.000 0.929 150 E CB -0.146 29.312 29.700 -0.402 0.000 0.971 150 E HN 0.434 nan 8.360 nan 0.000 0.438 151 P HA 0.392 nan 4.420 nan 0.000 0.290 151 P C -1.075 176.210 177.300 -0.026 0.000 1.302 151 P CA -0.630 62.440 63.100 -0.049 0.000 0.893 151 P CB 1.808 33.471 31.700 -0.061 0.000 1.272 152 V N -0.736 119.110 119.914 -0.114 0.000 2.962 152 V HA 0.557 4.679 4.120 0.003 0.000 0.313 152 V C -0.862 175.156 176.094 -0.127 0.000 1.099 152 V CA -0.345 61.835 62.300 -0.200 0.000 0.971 152 V CB 2.377 33.864 31.823 -0.560 0.000 1.028 152 V HN 0.635 nan 8.190 nan 0.000 0.430 153 T N 4.498 118.982 114.554 -0.117 0.000 2.840 153 T HA 0.581 4.932 4.350 0.003 0.000 0.287 153 T C -0.599 174.036 174.700 -0.110 0.000 0.991 153 T CA -0.173 61.875 62.100 -0.087 0.000 0.964 153 T CB 1.318 70.145 68.868 -0.069 0.000 0.954 153 T HN 0.877 nan 8.240 nan 0.000 0.438 163 S N -0.929 114.783 115.700 0.021 0.000 3.336 163 S HA -0.086 4.385 4.470 0.003 0.000 0.362 163 S C 1.430 176.043 174.600 0.021 0.000 0.941 163 S CA 1.527 59.728 58.200 0.002 0.000 1.297 163 S CB -1.818 61.379 63.200 -0.006 0.000 0.915 163 S HN 1.404 nan 8.310 nan 0.000 0.527 164 G N 0.547 109.370 108.800 0.039 0.000 2.358 164 G HA2 -0.366 3.596 3.960 0.003 0.000 0.224 164 G HA3 -0.366 3.596 3.960 0.003 0.000 0.224 164 G C 1.194 176.124 174.900 0.049 0.000 1.073 164 G CA 0.530 45.654 45.100 0.039 0.000 0.635 164 G HN 1.458 nan 8.290 nan 0.000 0.509 165 S N 0.538 116.269 115.700 0.052 0.000 2.359 165 S HA -0.023 4.449 4.470 0.003 0.000 0.222 165 S C 1.316 175.946 174.600 0.051 0.000 1.038 165 S CA 1.232 59.459 58.200 0.046 0.000 1.051 165 S CB -0.242 62.986 63.200 0.047 0.000 0.944 165 S HN 0.497 nan 8.310 nan 0.000 0.433 166 L N 2.532 123.805 121.223 0.084 0.000 2.401 166 L HA 0.173 4.515 4.340 0.003 0.000 0.283 166 L C 0.790 177.695 176.870 0.057 0.000 1.151 166 L CA -0.399 54.478 54.840 0.062 0.000 0.942 166 L CB 0.332 42.440 42.059 0.081 0.000 1.283 166 L HN 0.194 nan 8.230 nan 0.000 0.442 167 S N -0.462 115.250 115.700 0.019 0.000 2.421 167 S HA 0.032 4.504 4.470 0.003 0.000 0.224 167 S C 0.953 175.530 174.600 -0.039 0.000 1.035 167 S CA 0.004 58.207 58.200 0.005 0.000 0.953 167 S CB 0.305 63.505 63.200 -0.000 0.000 0.810 167 S HN 0.571 nan 8.310 nan 0.000 0.497 168 S N 0.761 116.428 115.700 -0.056 0.000 2.617 168 S HA 0.574 5.045 4.470 0.003 0.000 0.269 168 S C 0.818 175.334 174.600 -0.140 0.000 1.292 168 S CA -0.087 58.059 58.200 -0.088 0.000 1.010 168 S CB 0.647 63.808 63.200 -0.065 0.000 0.944 168 S HN 0.734 nan 8.310 nan 0.000 0.536 172 H N 0.916 119.942 119.070 -0.074 0.000 2.667 172 H HA 0.726 5.284 4.556 0.003 0.000 0.353 172 H C -0.517 174.674 175.328 -0.229 0.000 1.072 172 H CA -0.357 55.540 56.048 -0.252 0.000 1.214 172 H CB 2.177 31.689 29.762 -0.417 0.000 1.600 172 H HN 0.638 nan 8.280 nan 0.000 0.527 173 T N 4.087 118.543 114.554 -0.164 0.000 2.840 173 T HA 0.404 4.756 4.350 0.003 0.000 0.287 173 T C -1.192 173.432 174.700 -0.125 0.000 0.991 173 T CA -0.666 61.433 62.100 -0.002 0.000 0.964 173 T CB 0.023 68.933 68.868 0.071 0.000 0.954 173 T HN 0.272 nan 8.240 nan 0.000 0.438 174 F N 5.434 125.461 119.950 0.127 0.000 2.404 174 F HA 0.460 4.989 4.527 0.003 0.000 0.345 174 F C -1.731 174.124 175.800 0.092 0.000 1.110 174 F CA -2.516 55.543 58.000 0.098 0.000 1.130 174 F CB 0.295 39.347 39.000 0.087 0.000 1.129 174 F HN 0.371 nan 8.300 nan 0.000 0.500 175 P HA -0.014 nan 4.420 nan 0.000 0.264 175 P C -0.724 176.686 177.300 0.184 0.000 1.173 175 P CA 0.132 63.328 63.100 0.160 0.000 0.761 175 P CB 0.444 32.223 31.700 0.132 0.000 0.794 176 A N 3.303 126.217 122.820 0.158 0.000 2.450 176 A HA 0.343 4.664 4.320 0.003 0.000 0.255 176 A C 0.095 177.818 177.584 0.232 0.000 1.096 176 A CA -0.108 52.047 52.037 0.197 0.000 0.778 176 A CB -0.039 19.028 19.000 0.112 0.000 1.031 176 A HN 0.457 nan 8.150 nan 0.000 0.494 177 V N 4.117 124.159 119.914 0.214 0.000 2.850 177 V HA 0.709 4.831 4.120 0.003 0.000 0.315 177 V C -0.393 175.775 176.094 0.122 0.000 1.064 177 V CA -0.946 61.448 62.300 0.156 0.000 0.979 177 V CB 1.634 33.513 31.823 0.094 0.000 1.039 177 V HN 0.837 nan 8.190 nan 0.000 0.452 178 L N 4.387 125.623 121.223 0.022 0.000 2.322 178 L HA 0.578 4.920 4.340 0.003 0.000 0.281 178 L C -0.317 176.483 176.870 -0.117 0.000 1.014 178 L CA -0.262 54.484 54.840 -0.155 0.000 0.815 178 L CB 1.608 43.535 42.059 -0.221 0.000 1.247 178 L HN 0.727 nan 8.230 nan 0.000 0.421 179 Q N 4.002 123.714 119.800 -0.147 0.000 2.788 179 Q HA 0.365 4.707 4.340 0.003 0.000 0.261 179 Q C -0.431 175.500 176.000 -0.114 0.000 1.029 179 Q CA -0.361 55.384 55.803 -0.096 0.000 0.848 179 Q CB 1.380 30.081 28.738 -0.063 0.000 1.185 179 Q HN 0.853 nan 8.270 nan 0.000 0.482 184 L N 1.452 122.524 121.223 -0.251 0.000 2.541 184 L HA 0.344 4.686 4.340 0.003 0.000 0.266 184 L C -0.804 175.888 176.870 -0.296 0.000 0.966 184 L CA -0.709 54.019 54.840 -0.187 0.000 0.871 184 L CB 1.446 43.446 42.059 -0.099 0.000 1.232 184 L HN -0.159 nan 8.230 nan 0.000 0.408 185 Y N 1.371 121.495 120.300 -0.294 0.000 2.330 185 Y HA 0.481 5.033 4.550 0.002 0.000 0.341 185 Y C 0.751 176.426 175.900 -0.375 0.000 1.278 185 Y CA 0.029 57.860 58.100 -0.449 0.000 1.453 185 Y CB 1.115 39.028 38.460 -0.912 0.000 1.342 185 Y HN 0.369 nan 8.280 nan 0.000 0.590 186 T N 2.964 117.535 114.554 0.028 0.000 3.105 186 T HA 0.547 4.899 4.350 0.003 0.000 0.321 186 T C -1.478 173.336 174.700 0.190 0.000 1.135 186 T CA -0.737 61.432 62.100 0.115 0.000 1.053 186 T CB 1.245 70.162 68.868 0.081 0.000 1.133 186 T HN 0.629 nan 8.240 nan 0.000 0.463 187 L N 1.241 122.613 121.223 0.247 0.000 2.409 187 L HA 0.951 5.293 4.340 0.003 0.000 0.255 187 L C -1.351 175.646 176.870 0.212 0.000 1.027 187 L CA -0.383 54.602 54.840 0.243 0.000 0.834 187 L CB 2.239 44.468 42.059 0.283 0.000 1.426 187 L HN 0.743 nan 8.230 nan 0.000 0.411 188 S N 0.680 116.536 115.700 0.261 0.000 2.618 188 S HA 0.808 5.279 4.470 0.003 0.000 0.277 188 S C -1.341 173.540 174.600 0.469 0.000 1.138 188 S CA -0.643 57.721 58.200 0.274 0.000 0.844 188 S CB 1.750 65.028 63.200 0.130 0.000 1.127 188 S HN 0.778 nan 8.310 nan 0.000 0.474 189 S N 0.718 116.703 115.700 0.475 0.000 2.550 189 S HA 0.832 5.303 4.470 0.003 0.000 0.270 189 S C -1.534 173.415 174.600 0.582 0.000 1.145 189 S CA -0.392 58.143 58.200 0.558 0.000 0.852 189 S CB 1.338 64.841 63.200 0.504 0.000 1.119 189 S HN 1.205 nan 8.310 nan 0.000 0.465 190 S N 1.354 117.325 115.700 0.450 0.000 2.564 190 S HA 0.855 5.327 4.470 0.003 0.000 0.274 190 S C -1.123 173.350 174.600 -0.212 0.000 1.124 190 S CA -0.673 57.627 58.200 0.167 0.000 0.869 190 S CB 1.161 64.521 63.200 0.267 0.000 1.105 190 S HN 1.255 nan 8.310 nan 0.000 0.472 191 V N 0.078 119.661 119.914 -0.551 0.000 2.735 191 V HA 0.787 4.908 4.120 0.003 0.000 0.310 191 V C -0.464 175.433 176.094 -0.328 0.000 1.061 191 V CA -0.711 61.218 62.300 -0.618 0.000 0.913 191 V CB 1.577 32.795 31.823 -1.008 0.000 1.005 191 V HN 0.976 nan 8.190 nan 0.000 0.428 192 T N 3.153 117.577 114.554 -0.216 0.000 2.791 192 T HA 0.618 4.970 4.350 0.003 0.000 0.288 192 T C -0.645 173.982 174.700 -0.122 0.000 0.999 192 T CA -0.370 61.657 62.100 -0.122 0.000 0.952 192 T CB 1.439 70.276 68.868 -0.052 0.000 0.938 192 T HN 0.791 nan 8.240 nan 0.000 0.444 193 V N 5.808 125.658 119.914 -0.106 0.000 2.656 193 V HA 0.628 4.750 4.120 0.003 0.000 0.307 193 V C -2.454 173.610 176.094 -0.049 0.000 1.051 193 V CA -2.799 59.453 62.300 -0.080 0.000 0.893 193 V CB 2.275 34.044 31.823 -0.091 0.000 0.999 193 V HN 0.594 nan 8.190 nan 0.000 0.426 194 P HA 0.040 nan 4.420 nan 0.000 0.266 194 P C 0.852 178.141 177.300 -0.017 0.000 1.193 194 P CA 0.384 63.471 63.100 -0.022 0.000 0.770 194 P CB 0.678 32.368 31.700 -0.017 0.000 0.836 195 S N 0.542 116.234 115.700 -0.012 0.000 2.423 195 S HA -0.135 4.336 4.470 0.003 0.000 0.238 195 S C 1.167 175.765 174.600 -0.004 0.000 1.028 195 S CA 1.397 59.592 58.200 -0.008 0.000 1.000 195 S CB -0.684 62.514 63.200 -0.005 0.000 0.797 195 S HN 0.709 nan 8.310 nan 0.000 0.487 199 R N 1.418 121.922 120.500 0.006 0.000 4.828 199 R HA 0.313 4.654 4.340 0.003 0.000 0.253 199 R C -3.201 173.105 176.300 0.009 0.000 1.005 199 R CA -0.710 55.396 56.100 0.011 0.000 1.405 199 R CB 0.796 31.099 30.300 0.006 0.000 1.224 199 R HN -0.180 nan 8.270 nan 0.000 0.617 203 E N 1.408 121.620 120.200 0.019 0.000 2.284 203 E HA 0.565 4.916 4.350 0.003 0.000 0.255 203 E C -0.995 175.625 176.600 0.034 0.000 1.052 203 E CA -0.456 55.958 56.400 0.024 0.000 0.904 203 E CB 0.846 30.559 29.700 0.021 0.000 1.217 203 E HN 0.051 nan 8.360 nan 0.000 0.438 204 T N 0.984 115.563 114.554 0.041 0.000 2.771 204 T HA 0.305 4.656 4.350 0.003 0.000 0.291 204 T C -0.595 174.153 174.700 0.080 0.000 0.954 204 T CA -0.461 61.673 62.100 0.056 0.000 1.045 204 T CB 0.610 69.508 68.868 0.050 0.000 0.917 204 T HN 0.060 nan 8.240 nan 0.000 0.484 205 V N 4.496 124.476 119.914 0.109 0.000 2.376 205 V HA 0.514 4.635 4.120 0.003 0.000 0.287 205 V C 0.262 176.509 176.094 0.255 0.000 1.015 205 V CA -0.503 61.905 62.300 0.181 0.000 0.834 205 V CB 1.564 33.472 31.823 0.140 0.000 1.001 205 V HN 0.969 nan 8.190 nan 0.000 0.428 209 N N 1.989 120.419 118.700 -0.451 0.000 2.524 209 N HA 0.570 5.312 4.740 0.003 0.000 0.261 209 N C -0.177 175.183 175.510 -0.249 0.000 0.998 209 N CA -0.455 52.437 53.050 -0.264 0.000 0.915 209 N CB 1.973 40.355 38.487 -0.176 0.000 1.187 209 N HN 1.226 nan 8.380 nan 0.000 0.507 210 V N 0.012 119.797 119.914 -0.215 0.000 2.837 210 V HA 0.977 5.098 4.120 0.003 0.000 0.310 210 V C -0.280 175.730 176.094 -0.140 0.000 1.059 210 V CA -0.805 61.381 62.300 -0.189 0.000 1.004 210 V CB 1.307 33.010 31.823 -0.201 0.000 1.045 210 V HN 0.697 nan 8.190 nan 0.000 0.465 211 A N 2.919 125.666 122.820 -0.122 0.000 2.408 211 A HA 0.628 4.949 4.320 0.003 0.000 0.295 211 A C -0.874 176.680 177.584 -0.049 0.000 1.040 211 A CA -0.478 51.511 52.037 -0.079 0.000 0.707 211 A CB 1.005 19.960 19.000 -0.076 0.000 1.235 211 A HN 1.290 nan 8.150 nan 0.000 0.418 212 H N 4.626 123.603 119.070 -0.155 0.000 2.675 212 H HA 0.278 4.836 4.556 0.003 0.000 0.258 212 H C -2.293 172.976 175.328 -0.098 0.000 1.271 212 H CA -1.820 54.126 56.048 -0.170 0.000 1.462 212 H CB 1.451 31.092 29.762 -0.202 0.000 1.467 212 H HN 0.366 nan 8.280 nan 0.000 0.501 213 P HA -0.223 nan 4.420 nan 0.000 0.219 213 P C 1.164 178.287 177.300 -0.294 0.000 1.161 213 P CA 2.186 65.147 63.100 -0.231 0.000 0.909 213 P CB 0.075 31.670 31.700 -0.176 0.000 0.793 214 A N -1.119 121.410 122.820 -0.485 0.000 2.253 214 A HA 0.032 4.354 4.320 0.003 0.000 0.203 214 A C 1.133 178.590 177.584 -0.212 0.000 1.272 214 A CA 1.532 53.368 52.037 -0.335 0.000 0.847 214 A CB -1.185 17.632 19.000 -0.306 0.000 0.772 214 A HN 0.333 nan 8.150 nan 0.000 0.494 215 S N -3.990 111.606 115.700 -0.174 0.000 2.849 215 S HA 0.120 4.591 4.470 0.003 0.000 0.226 215 S C 0.466 175.065 174.600 -0.001 0.000 0.809 215 S CA 0.662 58.858 58.200 -0.007 0.000 1.324 215 S CB -1.175 62.114 63.200 0.148 0.000 1.275 215 S HN 0.918 nan 8.310 nan 0.000 0.585 216 S N 1.173 116.842 115.700 -0.050 0.000 3.214 216 S HA -0.186 4.285 4.470 0.003 0.000 0.342 216 S C 0.535 175.129 174.600 -0.010 0.000 1.204 216 S CA 1.531 59.711 58.200 -0.033 0.000 0.984 216 S CB -2.358 60.829 63.200 -0.023 0.000 0.975 216 S HN 0.903 nan 8.310 nan 0.000 0.607 217 T N 1.796 116.361 114.554 0.019 0.000 2.913 217 T HA 0.491 4.843 4.350 0.003 0.000 0.297 217 T C 0.073 174.769 174.700 -0.006 0.000 1.029 217 T CA -0.115 61.998 62.100 0.022 0.000 1.104 217 T CB 1.103 70.007 68.868 0.061 0.000 0.964 217 T HN 0.348 nan 8.240 nan 0.000 0.532 218 K N 1.853 122.238 120.400 -0.026 0.000 2.616 218 K HA 0.522 4.844 4.320 0.003 0.000 0.255 218 K C -1.737 174.830 176.600 -0.054 0.000 0.995 218 K CA -0.808 55.452 56.287 -0.046 0.000 0.860 218 K CB 1.211 33.687 32.500 -0.042 0.000 1.264 218 K HN 0.497 nan 8.250 nan 0.000 0.451 219 V N 0.850 120.717 119.914 -0.077 0.000 2.711 219 V HA 0.708 4.830 4.120 0.003 0.000 0.304 219 V C -1.726 174.306 176.094 -0.103 0.000 1.097 219 V CA -0.529 61.724 62.300 -0.079 0.000 0.906 219 V CB 1.795 33.571 31.823 -0.080 0.000 1.015 219 V HN 0.830 nan 8.190 nan 0.000 0.427 220 D N 5.063 125.411 120.400 -0.087 0.000 2.181 220 D HA 0.738 5.380 4.640 0.003 0.000 0.248 220 D C -0.796 175.455 176.300 -0.082 0.000 1.020 220 D CA -0.679 53.258 54.000 -0.104 0.000 0.891 220 D CB 1.507 42.261 40.800 -0.077 0.000 1.187 220 D HN 0.480 nan 8.370 nan 0.000 0.443 221 K N 1.065 121.409 120.400 -0.092 0.000 2.482 221 K HA 0.343 4.664 4.320 0.003 0.000 0.251 221 K C -1.083 175.513 176.600 -0.005 0.000 0.936 221 K CA -0.790 55.472 56.287 -0.042 0.000 0.791 221 K CB 2.526 35.000 32.500 -0.043 0.000 1.213 221 K HN 0.400 nan 8.250 nan 0.000 0.428 222 K N 3.447 123.866 120.400 0.031 0.000 2.183 222 K HA 0.330 4.651 4.320 0.003 0.000 0.274 222 K C -0.169 176.486 176.600 0.091 0.000 1.009 222 K CA -0.653 55.674 56.287 0.066 0.000 0.888 222 K CB 0.667 33.198 32.500 0.052 0.000 1.078 222 K HN 0.376 nan 8.250 nan 0.000 0.459 223 I N 5.532 126.182 120.570 0.133 0.000 2.337 223 I HA 0.115 4.287 4.170 0.003 0.000 0.291 223 I C -0.055 176.117 176.117 0.092 0.000 1.046 223 I CA -0.453 60.927 61.300 0.133 0.000 1.324 223 I CB 0.535 38.642 38.000 0.178 0.000 1.409 223 I HN 0.287 nan 8.210 nan 0.000 0.494 224 V N 8.169 128.128 119.914 0.074 0.000 2.547 224 V HA 0.423 4.545 4.120 0.003 0.000 0.299 224 V C -2.149 173.974 176.094 0.049 0.000 1.040 224 V CA -1.992 60.341 62.300 0.055 0.000 0.913 224 V CB 1.552 33.403 31.823 0.047 0.000 0.992 224 V HN 0.566 nan 8.190 nan 0.000 0.449 225 P HA 0.205 nan 4.420 nan 0.000 0.265 225 P C 0.239 177.557 177.300 0.030 0.000 1.193 225 P CA -0.029 63.090 63.100 0.032 0.000 0.765 225 P CB 0.447 32.162 31.700 0.025 0.000 0.823 226 R N 0.000 120.517 120.500 0.028 0.000 2.786 226 R HA 0.000 4.342 4.340 0.003 0.000 0.208 226 R CA 0.000 56.115 56.100 0.025 0.000 0.921 226 R CB 0.000 30.313 30.300 0.021 0.000 0.687 226 R HN 0.000 nan 8.270 nan 0.000 0.535