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 2ajx_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVKLSESGPG LVKPSQSLSL TcTVTGYSIT TNYATWIRQF PGNKLEWMGY DATA SEQUENCE IRSSVITRYN PSLKSRISIT QDTSKNQFFL QVTTEDTATY YcARYDYYGG DATA SEQUENCE DYWGQGTSVT VSSAKTTPPS VYPLAPGTAA XXLKSSMVTL GcLVKGYFPE DATA SEQUENCE PVTVXTWXXX XNSGSLSSGX VHTFPAVLQS XXDLYTLTSS VTVPSSXXTW DATA SEQUENCE XPSQTVTcNV AHPASSTKVD KKIXXVPR 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.614 176.600 0.023 0.000 1.382 1 E CA 0.000 56.434 56.400 0.057 0.000 0.976 1 E CB 0.000 29.764 29.700 0.106 0.000 0.812 2 V N 1.322 121.231 119.914 -0.008 0.000 2.483 2 V HA 0.510 5.111 4.120 0.802 0.000 0.295 2 V C -0.611 175.479 176.094 -0.007 0.000 1.035 2 V CA -0.340 61.871 62.300 -0.148 0.000 0.896 2 V CB 1.278 32.670 31.823 -0.718 0.000 0.986 2 V HN 0.397 nan 8.190 nan 0.000 0.447 3 K N 4.353 124.744 120.400 -0.015 0.000 2.501 3 K HA 0.735 5.536 4.320 0.802 0.000 0.252 3 K C -1.894 174.713 176.600 0.012 0.000 0.934 3 K CA -0.668 55.640 56.287 0.035 0.000 0.797 3 K CB 2.323 34.846 32.500 0.038 0.000 1.270 3 K HN 0.364 nan 8.250 nan 0.000 0.431 4 L N 0.966 122.207 121.223 0.030 0.000 2.362 4 L HA 0.610 5.431 4.340 0.802 0.000 0.271 4 L C -0.461 176.411 176.870 0.005 0.000 1.002 4 L CA -0.414 54.426 54.840 0.000 0.000 0.818 4 L CB 2.114 44.165 42.059 -0.013 0.000 1.298 4 L HN 0.552 nan 8.230 nan 0.000 0.420 5 S N 0.914 116.595 115.700 -0.032 0.000 2.619 5 S HA 0.648 5.599 4.470 0.802 0.000 0.280 5 S C -1.069 173.510 174.600 -0.035 0.000 1.150 5 S CA -0.681 57.512 58.200 -0.011 0.000 0.978 5 S CB 0.907 64.109 63.200 0.002 0.000 1.041 5 S HN 0.585 nan 8.310 nan 0.000 0.485 6 E N 1.757 121.959 120.200 0.004 0.000 2.283 6 E HA 0.725 5.557 4.350 0.802 0.000 0.271 6 E C -0.434 176.195 176.600 0.048 0.000 1.031 6 E CA -0.456 55.979 56.400 0.058 0.000 0.868 6 E CB 1.456 31.244 29.700 0.147 0.000 1.094 6 E HN 0.623 nan 8.360 nan 0.000 0.401 7 S N -0.235 115.502 115.700 0.060 0.000 2.552 7 S HA 0.889 5.840 4.470 0.802 0.000 0.272 7 S C -0.274 174.325 174.600 -0.001 0.000 1.150 7 S CA -0.420 57.791 58.200 0.018 0.000 0.849 7 S CB 1.729 64.940 63.200 0.017 0.000 1.113 7 S HN 1.001 nan 8.310 nan 0.000 0.458 8 G N 0.651 109.429 108.800 -0.037 0.000 2.361 8 G HA2 0.444 4.885 3.960 0.802 0.000 0.305 8 G HA3 0.444 4.885 3.960 0.802 0.000 0.305 8 G C -3.536 171.310 174.900 -0.090 0.000 1.367 8 G CA -0.798 44.261 45.100 -0.068 0.000 0.951 8 G HN 0.773 nan 8.290 nan 0.000 0.615 9 P HA 0.337 nan 4.420 nan 0.000 0.265 9 P C 0.986 178.218 177.300 -0.114 0.000 1.193 9 P CA 0.739 63.779 63.100 -0.100 0.000 0.765 9 P CB 0.934 32.578 31.700 -0.093 0.000 0.823 10 G N 1.685 110.419 108.800 -0.110 0.000 3.042 10 G HA2 0.246 4.687 3.960 0.802 0.000 0.212 10 G HA3 0.246 4.687 3.960 0.802 0.000 0.212 10 G C -0.306 174.534 174.900 -0.100 0.000 1.166 10 G CA 0.207 45.240 45.100 -0.112 0.000 0.767 10 G HN 0.438 nan 8.290 nan 0.000 0.546 11 L N 0.715 121.892 121.223 -0.078 0.000 2.438 11 L HA 0.721 5.542 4.340 0.802 0.000 0.270 11 L C -1.345 175.514 176.870 -0.019 0.000 0.972 11 L CA -0.875 53.944 54.840 -0.034 0.000 0.831 11 L CB 2.456 44.513 42.059 -0.002 0.000 1.273 11 L HN -0.161 nan 8.230 nan 0.000 0.405 12 V N 4.440 124.353 119.914 -0.002 0.000 2.638 12 V HA 0.491 5.092 4.120 0.802 0.000 0.306 12 V C -0.335 175.772 176.094 0.022 0.000 1.052 12 V CA -0.987 61.307 62.300 -0.010 0.000 0.885 12 V CB 2.065 33.860 31.823 -0.048 0.000 0.999 12 V HN 0.679 nan 8.190 nan 0.000 0.424 13 K N 5.195 125.605 120.400 0.018 0.000 2.237 13 K HA 0.329 5.130 4.320 0.802 0.000 0.270 13 K C -2.452 174.159 176.600 0.019 0.000 1.015 13 K CA -1.405 54.899 56.287 0.028 0.000 0.949 13 K CB 0.554 33.065 32.500 0.019 0.000 0.976 13 K HN 0.408 nan 8.250 nan 0.000 0.472 14 P HA -0.145 nan 4.420 nan 0.000 0.266 14 P C 0.252 177.556 177.300 0.007 0.000 1.195 14 P CA 0.589 63.701 63.100 0.020 0.000 0.768 14 P CB 1.069 32.784 31.700 0.025 0.000 0.838 15 S N -0.099 115.602 115.700 0.002 0.000 2.000 15 S HA -0.201 4.750 4.470 0.802 0.000 0.243 15 S C 0.436 175.026 174.600 -0.016 0.000 1.092 15 S CA 0.741 58.937 58.200 -0.006 0.000 1.426 15 S CB -2.060 61.136 63.200 -0.005 0.000 1.779 15 S HN 0.598 nan 8.310 nan 0.000 0.565 16 Q N 1.143 120.932 119.800 -0.018 0.000 2.370 16 Q HA 0.640 5.461 4.340 0.802 0.000 0.186 16 Q C 0.045 176.018 176.000 -0.046 0.000 1.093 16 Q CA 0.251 56.035 55.803 -0.031 0.000 1.142 16 Q CB 0.671 29.392 28.738 -0.029 0.000 1.175 16 Q HN 0.427 nan 8.270 nan 0.000 0.625 17 S N 0.119 115.782 115.700 -0.062 0.000 2.475 17 S HA 0.433 5.384 4.470 0.802 0.000 0.298 17 S C -1.231 173.301 174.600 -0.114 0.000 1.119 17 S CA -0.721 57.427 58.200 -0.086 0.000 1.085 17 S CB 0.640 63.787 63.200 -0.089 0.000 1.028 17 S HN 0.363 nan 8.310 nan 0.000 0.489 18 L N 4.565 125.698 121.223 -0.149 0.000 2.312 18 L HA 0.707 5.528 4.340 0.802 0.000 0.281 18 L C -0.675 176.043 176.870 -0.253 0.000 1.070 18 L CA 0.485 55.197 54.840 -0.213 0.000 0.805 18 L CB 1.475 43.369 42.059 -0.274 0.000 1.174 18 L HN 0.623 nan 8.230 nan 0.000 0.434 19 S N 5.739 121.286 115.700 -0.255 0.000 2.571 19 S HA 0.779 5.730 4.470 0.802 0.000 0.284 19 S C -0.909 173.535 174.600 -0.261 0.000 1.128 19 S CA -0.574 57.478 58.200 -0.246 0.000 0.970 19 S CB 1.288 64.381 63.200 -0.177 0.000 1.039 19 S HN 0.568 nan 8.310 nan 0.000 0.485 20 L N 1.758 122.794 121.223 -0.311 0.000 2.371 20 L HA 0.702 5.523 4.340 0.802 0.000 0.262 20 L C -0.516 176.349 176.870 -0.008 0.000 1.006 20 L CA -0.691 53.996 54.840 -0.254 0.000 0.818 20 L CB 2.662 44.411 42.059 -0.518 0.000 1.354 20 L HN 0.502 nan 8.230 nan 0.000 0.415 21 T N 0.211 114.863 114.554 0.164 0.000 2.841 21 T HA 0.320 5.151 4.350 0.802 0.000 0.283 21 T C -1.219 173.559 174.700 0.129 0.000 1.000 21 T CA -0.347 61.913 62.100 0.266 0.000 0.977 21 T CB 1.768 70.814 68.868 0.297 0.000 0.979 21 T HN 0.596 nan 8.240 nan 0.000 0.446 22 c N 3.654 122.140 118.600 -0.189 0.000 2.301 22 c HA 0.660 5.711 4.570 0.802 0.000 0.323 22 c C 0.261 174.145 174.090 -0.344 0.000 1.265 22 c CA -0.268 55.778 56.329 -0.472 0.000 1.503 22 c CB -0.687 40.985 42.510 -1.398 0.000 2.195 22 c HN 0.920 nan 8.230 nan 0.000 0.477 23 T N 5.763 120.225 114.554 -0.152 0.000 2.733 23 T HA 0.425 5.256 4.350 0.802 0.000 0.294 23 T C -0.135 174.544 174.700 -0.036 0.000 0.956 23 T CA -0.155 61.905 62.100 -0.067 0.000 0.987 23 T CB 0.863 69.718 68.868 -0.020 0.000 0.920 23 T HN 0.573 nan 8.240 nan 0.000 0.470 24 V N 4.764 124.680 119.914 0.003 0.000 2.427 24 V HA 0.666 5.267 4.120 0.802 0.000 0.286 24 V C 0.546 176.647 176.094 0.012 0.000 1.034 24 V CA -0.786 61.526 62.300 0.021 0.000 0.893 24 V CB 1.539 33.400 31.823 0.062 0.000 0.982 24 V HN 1.065 nan 8.190 nan 0.000 0.452 25 T N 0.213 114.770 114.554 0.005 0.000 2.893 25 T HA 0.689 5.520 4.350 0.802 0.000 0.293 25 T C 0.627 175.331 174.700 0.007 0.000 1.027 25 T CA 0.058 62.162 62.100 0.006 0.000 0.988 25 T CB 1.712 70.585 68.868 0.007 0.000 1.043 25 T HN 1.672 nan 8.240 nan 0.000 0.461 26 G N 0.352 109.159 108.800 0.012 0.000 2.175 26 G HA2 -0.180 4.261 3.960 0.802 0.000 0.244 26 G HA3 -0.180 4.261 3.960 0.802 0.000 0.244 26 G C -0.316 174.633 174.900 0.082 0.000 0.982 26 G CA 0.243 45.358 45.100 0.026 0.000 0.641 26 G HN 1.176 nan 8.290 nan 0.000 0.527 27 Y N 0.060 120.289 120.300 -0.118 0.000 2.474 27 Y HA 0.546 5.579 4.550 0.804 0.000 0.326 27 Y C -0.117 175.718 175.900 -0.108 0.000 1.160 27 Y CA -0.229 57.785 58.100 -0.142 0.000 1.056 27 Y CB 1.517 39.823 38.460 -0.257 0.000 1.330 27 Y HN 0.465 nan 8.280 nan 0.000 0.447 28 S N 4.675 120.185 115.700 -0.316 0.000 2.548 28 S HA 0.272 5.223 4.470 0.802 0.000 0.277 28 S C 1.105 175.693 174.600 -0.020 0.000 1.315 28 S CA -0.260 57.849 58.200 -0.152 0.000 1.050 28 S CB 0.135 63.215 63.200 -0.199 0.000 0.918 28 S HN 0.671 nan 8.310 nan 0.000 0.497 29 I N 2.576 123.144 120.570 -0.003 0.000 3.428 29 I HA 0.107 4.758 4.170 0.802 0.000 0.286 29 I C 1.605 177.718 176.117 -0.007 0.000 1.287 29 I CA 0.582 61.876 61.300 -0.009 0.000 1.396 29 I CB -0.861 37.111 38.000 -0.047 0.000 1.062 29 I HN 0.690 nan 8.210 nan 0.000 0.471 30 T N -0.568 113.983 114.554 -0.005 0.000 3.284 30 T HA 0.081 4.912 4.350 0.802 0.000 0.252 30 T C 0.900 175.609 174.700 0.015 0.000 1.144 30 T CA 0.335 62.434 62.100 -0.001 0.000 1.021 30 T CB -1.387 67.475 68.868 -0.011 0.000 0.984 30 T HN 0.568 nan 8.240 nan 0.000 0.545 31 T N -0.278 114.315 114.554 0.066 0.000 2.881 31 T HA 0.354 5.185 4.350 0.802 0.000 0.278 31 T C 0.331 175.088 174.700 0.095 0.000 0.982 31 T CA -0.920 61.263 62.100 0.137 0.000 0.989 31 T CB 0.783 69.885 68.868 0.389 0.000 1.058 31 T HN 0.035 nan 8.240 nan 0.000 0.529 32 N N 0.687 119.377 118.700 -0.015 0.000 3.243 32 N HA 0.179 5.400 4.740 0.802 0.000 0.310 32 N C -1.721 173.581 175.510 -0.347 0.000 1.313 32 N CA -0.265 52.687 53.050 -0.163 0.000 1.204 32 N CB -1.149 37.218 38.487 -0.200 0.000 1.483 32 N HN 0.549 nan 8.380 nan 0.000 0.553 33 Y N -0.612 119.631 120.300 -0.095 0.000 2.524 33 Y HA 0.658 5.692 4.550 0.806 0.000 0.344 33 Y C 0.651 176.393 175.900 -0.263 0.000 1.012 33 Y CA -1.038 56.976 58.100 -0.144 0.000 1.068 33 Y CB 1.472 39.853 38.460 -0.133 0.000 1.249 33 Y HN 0.116 nan 8.280 nan 0.000 0.468 34 A N 0.824 123.536 122.820 -0.180 0.000 2.336 34 A HA 0.820 5.621 4.320 0.802 0.000 0.278 34 A C 0.089 177.536 177.584 -0.228 0.000 1.371 34 A CA 0.522 52.261 52.037 -0.498 0.000 0.842 34 A CB 0.581 19.112 19.000 -0.781 0.000 1.363 34 A HN 0.934 nan 8.150 nan 0.000 0.517 35 T N -3.930 110.574 114.554 -0.084 0.000 2.942 35 T HA 0.322 5.153 4.350 0.802 0.000 0.340 35 T C -2.243 172.419 174.700 -0.064 0.000 1.857 35 T CA -0.531 61.602 62.100 0.056 0.000 1.044 35 T CB -0.626 68.328 68.868 0.143 0.000 1.817 35 T HN 0.765 nan 8.240 nan 0.000 0.518 36 W N 2.150 123.500 121.300 0.083 0.000 2.529 36 W HA 0.826 5.965 4.660 0.799 0.000 0.321 36 W C -0.051 176.446 176.519 -0.036 0.000 1.047 36 W CA -0.760 56.620 57.345 0.059 0.000 1.216 36 W CB 1.511 31.015 29.460 0.072 0.000 1.357 36 W HN 0.685 nan 8.180 nan 0.000 0.489 37 I N 3.659 124.403 120.570 0.289 0.000 2.769 37 I HA 0.537 5.188 4.170 0.802 0.000 0.298 37 I C -0.394 175.837 176.117 0.190 0.000 1.128 37 I CA -1.488 59.941 61.300 0.214 0.000 1.031 37 I CB 2.340 40.493 38.000 0.255 0.000 1.235 37 I HN 0.424 nan 8.210 nan 0.000 0.423 38 R N 3.832 124.308 120.500 -0.041 0.000 2.795 38 R HA 0.658 5.479 4.340 0.802 0.000 0.275 38 R C -1.363 174.718 176.300 -0.365 0.000 0.981 38 R CA -0.967 54.905 56.100 -0.380 0.000 0.917 38 R CB 2.162 31.852 30.300 -1.018 0.000 1.202 38 R HN 0.565 nan 8.270 nan 0.000 0.469 39 Q N 2.466 122.064 119.800 -0.337 0.000 2.309 39 Q HA 0.327 5.148 4.340 0.802 0.000 0.270 39 Q C -1.480 174.368 176.000 -0.254 0.000 1.023 39 Q CA -0.725 54.964 55.803 -0.190 0.000 0.758 39 Q CB 1.079 29.892 28.738 0.125 0.000 1.247 39 Q HN 0.525 nan 8.270 nan 0.000 0.455 40 F N 3.411 123.375 119.950 0.024 0.000 2.399 40 F HA 0.385 5.408 4.527 0.827 0.000 0.313 40 F C -1.710 174.116 175.800 0.044 0.000 1.202 40 F CA -2.074 55.940 58.000 0.023 0.000 1.192 40 F CB -0.079 38.939 39.000 0.031 0.000 1.256 40 F HN 0.479 nan 8.300 nan 0.000 0.558 41 P HA 0.243 nan 4.420 nan 0.000 0.271 41 P C 0.467 177.864 177.300 0.162 0.000 1.220 41 P CA 0.957 64.158 63.100 0.170 0.000 0.768 41 P CB 0.663 32.455 31.700 0.153 0.000 0.848 42 G N 2.972 111.848 108.800 0.128 0.000 2.253 42 G HA2 -0.219 4.222 3.960 0.802 0.000 0.209 42 G HA3 -0.219 4.222 3.960 0.802 0.000 0.209 42 G C 0.591 175.558 174.900 0.112 0.000 0.997 42 G CA 0.100 45.266 45.100 0.110 0.000 0.640 42 G HN 0.465 nan 8.290 nan 0.000 0.496 43 N N -0.765 118.015 118.700 0.133 0.000 2.979 43 N HA -0.142 5.079 4.740 0.802 0.000 0.234 43 N C 0.439 176.030 175.510 0.135 0.000 0.938 43 N CA 1.749 54.869 53.050 0.117 0.000 0.961 43 N CB -1.033 37.502 38.487 0.081 0.000 1.089 43 N HN 0.961 nan 8.380 nan 0.000 0.576 44 K N 1.542 122.059 120.400 0.195 0.000 2.448 44 K HA 0.213 5.014 4.320 0.802 0.000 0.278 44 K C -0.070 176.664 176.600 0.224 0.000 1.009 44 K CA 0.173 56.596 56.287 0.226 0.000 0.995 44 K CB 0.394 33.070 32.500 0.294 0.000 0.917 44 K HN 0.152 nan 8.250 nan 0.000 0.481 45 L N 3.404 124.731 121.223 0.174 0.000 2.322 45 L HA 0.397 5.218 4.340 0.802 0.000 0.279 45 L C -0.152 176.829 176.870 0.184 0.000 1.036 45 L CA -0.424 54.501 54.840 0.142 0.000 0.807 45 L CB 1.595 43.745 42.059 0.152 0.000 1.226 45 L HN 0.752 nan 8.230 nan 0.000 0.433 46 E N 1.647 121.932 120.200 0.141 0.000 2.275 46 E HA 0.163 4.994 4.350 0.802 0.000 0.270 46 E C -1.880 174.864 176.600 0.240 0.000 0.882 46 E CA -0.774 55.752 56.400 0.210 0.000 0.758 46 E CB 1.658 31.491 29.700 0.222 0.000 1.195 46 E HN 0.493 nan 8.360 nan 0.000 0.419 47 W N 7.032 128.392 121.300 0.101 0.000 2.345 47 W HA 0.229 5.369 4.660 0.800 0.000 0.308 47 W C 0.164 176.751 176.519 0.113 0.000 1.273 47 W CA -0.142 57.256 57.345 0.088 0.000 1.243 47 W CB 0.711 30.193 29.460 0.038 0.000 1.260 47 W HN 0.704 nan 8.180 nan 0.000 0.509 48 M N 4.833 124.213 119.600 -0.366 0.000 2.447 48 M HA 0.314 5.275 4.480 0.802 0.000 0.266 48 M C 1.089 176.939 176.300 -0.750 0.000 1.120 48 M CA 1.212 56.309 55.300 -0.339 0.000 1.166 48 M CB -0.062 32.495 32.600 -0.072 0.000 1.349 48 M HN 0.604 nan 8.290 nan 0.000 0.463 49 G N -0.221 107.792 108.800 -1.310 0.000 2.369 49 G HA2 0.271 4.712 3.960 0.802 0.000 0.293 49 G HA3 0.271 4.712 3.960 0.802 0.000 0.293 49 G C -2.218 172.478 174.900 -0.340 0.000 1.301 49 G CA -0.729 43.680 45.100 -1.152 0.000 0.913 49 G HN 0.293 nan 8.290 nan 0.000 0.540 50 Y N -1.667 118.573 120.300 -0.100 0.000 2.670 50 Y HA 0.865 5.893 4.550 0.796 0.000 0.334 50 Y C -1.249 174.653 175.900 0.003 0.000 1.185 50 Y CA -1.913 56.197 58.100 0.016 0.000 1.053 50 Y CB 1.272 39.763 38.460 0.051 0.000 1.298 50 Y HN 1.006 nan 8.280 nan 0.000 0.459 51 I N 2.288 123.072 120.570 0.358 0.000 2.608 51 I HA 0.724 5.375 4.170 0.802 0.000 0.295 51 I C -1.188 175.017 176.117 0.148 0.000 1.049 51 I CA -1.039 60.398 61.300 0.228 0.000 1.063 51 I CB 1.700 39.776 38.000 0.127 0.000 1.248 51 I HN 0.902 nan 8.210 nan 0.000 0.424 52 R N 4.423 125.010 120.500 0.146 0.000 2.584 52 R HA 0.329 5.150 4.340 0.802 0.000 0.276 52 R C -0.271 176.042 176.300 0.021 0.000 1.046 52 R CA -0.087 56.019 56.100 0.011 0.000 0.906 52 R CB 1.801 32.059 30.300 -0.071 0.000 1.215 52 R HN 0.723 nan 8.270 nan 0.000 0.449 53 S N 2.252 117.948 115.700 -0.007 0.000 3.581 53 S HA -0.226 4.725 4.470 0.802 0.000 0.354 53 S C 0.382 174.990 174.600 0.013 0.000 1.059 53 S CA 1.298 59.497 58.200 -0.001 0.000 1.060 53 S CB -1.240 61.954 63.200 -0.009 0.000 0.908 53 S HN 1.034 nan 8.310 nan 0.000 0.475 54 S N -2.795 112.915 115.700 0.016 0.000 1.891 54 S HA -0.352 4.599 4.470 0.802 0.000 0.224 54 S C 1.043 175.671 174.600 0.046 0.000 0.993 54 S CA 2.520 60.739 58.200 0.031 0.000 1.595 54 S CB -1.611 61.605 63.200 0.027 0.000 2.103 54 S HN 1.959 nan 8.310 nan 0.000 0.555 55 V N -1.248 118.689 119.914 0.039 0.000 3.528 55 V HA 0.550 5.151 4.120 0.802 0.000 0.294 55 V C 0.190 176.306 176.094 0.038 0.000 1.404 55 V CA -0.072 62.252 62.300 0.040 0.000 1.065 55 V CB 0.028 31.869 31.823 0.030 0.000 0.904 55 V HN 0.492 nan 8.190 nan 0.000 0.435 56 I N 2.840 123.443 120.570 0.054 0.000 2.362 56 I HA 0.585 5.236 4.170 0.802 0.000 0.289 56 I C 0.113 176.266 176.117 0.061 0.000 0.994 56 I CA -0.132 61.206 61.300 0.062 0.000 1.158 56 I CB 1.906 39.975 38.000 0.115 0.000 1.315 56 I HN 0.329 nan 8.210 nan 0.000 0.451 57 T N 3.444 117.938 114.554 -0.101 0.000 2.893 57 T HA 0.684 5.515 4.350 0.802 0.000 0.291 57 T C -0.418 173.898 174.700 -0.640 0.000 1.028 57 T CA -1.087 60.810 62.100 -0.340 0.000 0.995 57 T CB 2.331 70.958 68.868 -0.402 0.000 1.051 57 T HN 0.368 nan 8.240 nan 0.000 0.470 58 R N 1.369 121.286 120.500 -0.972 0.000 2.564 58 R HA 0.493 5.314 4.340 0.802 0.000 0.284 58 R C -1.768 174.134 176.300 -0.663 0.000 1.031 58 R CA -0.638 55.006 56.100 -0.759 0.000 0.904 58 R CB 1.840 31.694 30.300 -0.744 0.000 1.199 58 R HN 0.743 nan 8.270 nan 0.000 0.443 59 Y N -0.045 120.198 120.300 -0.095 0.000 2.570 59 Y HA 0.338 5.366 4.550 0.797 0.000 0.345 59 Y C 0.750 176.680 175.900 0.050 0.000 1.014 59 Y CA -1.391 56.613 58.100 -0.161 0.000 1.063 59 Y CB 1.081 39.483 38.460 -0.096 0.000 1.272 59 Y HN 0.392 nan 8.280 nan 0.000 0.477 60 N N 2.561 121.361 118.700 0.167 0.000 2.475 60 N HA 0.100 5.321 4.740 0.802 0.000 0.267 60 N C -2.045 173.594 175.510 0.215 0.000 1.169 60 N CA -1.385 51.855 53.050 0.317 0.000 0.947 60 N CB 1.287 39.913 38.487 0.233 0.000 1.061 60 N HN 0.321 nan 8.380 nan 0.000 0.466 61 P HA -0.139 nan 4.420 nan 0.000 0.218 61 P C 1.282 178.642 177.300 0.100 0.000 1.148 61 P CA 1.277 64.457 63.100 0.133 0.000 0.822 61 P CB 0.125 31.892 31.700 0.111 0.000 0.784 62 S N -0.881 114.884 115.700 0.108 0.000 2.442 62 S HA -0.098 4.853 4.470 0.802 0.000 0.236 62 S C 1.715 176.355 174.600 0.066 0.000 1.007 62 S CA 0.909 59.160 58.200 0.084 0.000 0.965 62 S CB -1.480 61.778 63.200 0.097 0.000 0.773 62 S HN 0.123 nan 8.310 nan 0.000 0.504 63 L N 0.466 121.727 121.223 0.063 0.000 2.599 63 L HA 0.158 4.979 4.340 0.802 0.000 0.230 63 L C 1.109 177.977 176.870 -0.004 0.000 1.141 63 L CA 0.080 54.934 54.840 0.023 0.000 0.877 63 L CB -0.650 41.404 42.059 -0.010 0.000 1.009 63 L HN 0.303 nan 8.230 nan 0.000 0.447 64 K N -0.219 120.193 120.400 0.019 0.000 1.939 64 K HA -0.305 4.496 4.320 0.802 0.000 0.165 64 K C 1.000 177.590 176.600 -0.016 0.000 1.508 64 K CA 1.523 57.817 56.287 0.012 0.000 0.525 64 K CB -1.333 31.170 32.500 0.005 0.000 0.615 64 K HN 0.316 nan 8.250 nan 0.000 0.888 65 S N 1.236 116.921 115.700 -0.025 0.000 2.614 65 S HA 0.097 5.048 4.470 0.802 0.000 0.230 65 S C 1.147 175.696 174.600 -0.086 0.000 0.952 65 S CA 0.342 58.514 58.200 -0.047 0.000 0.949 65 S CB -0.111 63.078 63.200 -0.018 0.000 0.786 65 S HN 0.505 nan 8.310 nan 0.000 0.478 66 R N 0.557 121.000 120.500 -0.095 0.000 2.280 66 R HA 0.429 5.250 4.340 0.802 0.000 0.195 66 R C 0.679 176.879 176.300 -0.168 0.000 0.935 66 R CA -0.140 55.897 56.100 -0.105 0.000 1.033 66 R CB -0.229 30.031 30.300 -0.068 0.000 0.964 66 R HN 0.522 nan 8.270 nan 0.000 0.489 67 I N 0.854 121.267 120.570 -0.262 0.000 2.428 67 I HA 0.272 4.923 4.170 0.802 0.000 0.296 67 I C -1.034 174.729 176.117 -0.590 0.000 0.985 67 I CA -0.572 60.492 61.300 -0.394 0.000 1.260 67 I CB 1.911 39.645 38.000 -0.442 0.000 1.389 67 I HN 0.071 nan 8.210 nan 0.000 0.484 68 S N 7.247 122.690 115.700 -0.429 0.000 2.572 68 S HA 0.634 5.585 4.470 0.802 0.000 0.274 68 S C -1.057 173.514 174.600 -0.049 0.000 1.150 68 S CA -0.622 57.419 58.200 -0.265 0.000 0.944 68 S CB 1.138 64.275 63.200 -0.106 0.000 1.071 68 S HN 0.500 nan 8.310 nan 0.000 0.479 69 I N 4.202 124.909 120.570 0.229 0.000 2.447 69 I HA 0.466 5.117 4.170 0.802 0.000 0.287 69 I C 0.123 176.452 176.117 0.354 0.000 1.023 69 I CA -0.411 61.104 61.300 0.360 0.000 1.083 69 I CB 2.200 40.517 38.000 0.529 0.000 1.245 69 I HN 0.766 nan 8.210 nan 0.000 0.434 70 T N 2.279 117.063 114.554 0.383 0.000 2.804 70 T HA 0.768 5.599 4.350 0.802 0.000 0.290 70 T C -0.903 174.051 174.700 0.424 0.000 1.099 70 T CA -0.764 61.551 62.100 0.359 0.000 1.011 70 T CB 2.354 71.416 68.868 0.322 0.000 1.291 70 T HN 0.675 nan 8.240 nan 0.000 0.523 71 Q N -0.374 119.639 119.800 0.356 0.000 2.565 71 Q HA 0.628 5.449 4.340 0.802 0.000 0.294 71 Q C -2.166 174.028 176.000 0.323 0.000 1.005 71 Q CA -0.968 54.985 55.803 0.249 0.000 0.771 71 Q CB 1.978 30.795 28.738 0.132 0.000 1.486 71 Q HN 0.593 nan 8.270 nan 0.000 0.422 72 D N 0.300 120.847 120.400 0.244 0.000 2.421 72 D HA 0.242 5.363 4.640 0.802 0.000 0.254 72 D C -0.076 176.298 176.300 0.124 0.000 1.238 72 D CA -0.365 53.780 54.000 0.241 0.000 0.919 72 D CB 1.894 42.914 40.800 0.367 0.000 1.152 72 D HN 0.637 nan 8.370 nan 0.000 0.552 73 T N 1.057 115.666 114.554 0.092 0.000 2.720 73 T HA -0.178 4.653 4.350 0.802 0.000 0.268 73 T C 1.923 176.651 174.700 0.047 0.000 1.037 73 T CA 2.010 64.143 62.100 0.054 0.000 1.144 73 T CB -0.049 68.844 68.868 0.041 0.000 0.864 73 T HN 0.539 nan 8.240 nan 0.000 0.444 74 S N 1.433 117.167 115.700 0.057 0.000 2.442 74 S HA -0.080 4.871 4.470 0.802 0.000 0.236 74 S C 1.657 176.287 174.600 0.049 0.000 1.007 74 S CA 0.864 59.092 58.200 0.046 0.000 0.965 74 S CB -0.297 62.932 63.200 0.048 0.000 0.773 74 S HN 0.562 nan 8.310 nan 0.000 0.504 75 K N 0.866 121.308 120.400 0.070 0.000 2.358 75 K HA 0.255 5.056 4.320 0.802 0.000 0.200 75 K C 0.184 176.812 176.600 0.047 0.000 1.030 75 K CA -0.012 56.316 56.287 0.068 0.000 1.097 75 K CB -0.062 32.506 32.500 0.114 0.000 0.862 75 K HN 0.419 nan 8.250 nan 0.000 0.534 76 N N 2.381 121.104 118.700 0.038 0.000 2.714 76 N HA -0.203 5.018 4.740 0.802 0.000 0.253 76 N C -1.307 174.215 175.510 0.019 0.000 1.024 76 N CA 0.508 53.573 53.050 0.025 0.000 0.726 76 N CB -0.394 38.102 38.487 0.015 0.000 0.908 76 N HN 0.395 nan 8.380 nan 0.000 0.542 77 Q N 0.423 120.209 119.800 -0.024 0.000 2.397 77 Q HA 0.593 5.414 4.340 0.802 0.000 0.275 77 Q C -0.825 174.957 176.000 -0.364 0.000 1.090 77 Q CA -0.825 54.873 55.803 -0.175 0.000 0.809 77 Q CB 1.389 29.988 28.738 -0.233 0.000 1.362 77 Q HN 0.313 nan 8.270 nan 0.000 0.431 78 F N -0.864 118.719 119.950 -0.611 0.000 2.579 78 F HA 0.846 5.856 4.527 0.805 0.000 0.324 78 F C -1.320 174.145 175.800 -0.557 0.000 1.058 78 F CA -1.293 56.368 58.000 -0.565 0.000 0.944 78 F CB 0.901 39.818 39.000 -0.138 0.000 1.245 78 F HN 0.323 nan 8.300 nan 0.000 0.477 79 F N 1.549 121.756 119.950 0.428 0.000 2.593 79 F HA 0.732 5.742 4.527 0.805 0.000 0.320 79 F C -0.985 174.893 175.800 0.130 0.000 1.060 79 F CA -1.205 56.938 58.000 0.238 0.000 0.940 79 F CB 1.909 40.958 39.000 0.082 0.000 1.268 79 F HN 0.587 nan 8.300 nan 0.000 0.475 80 L N 1.961 123.077 121.223 -0.178 0.000 2.362 80 L HA 0.587 5.408 4.340 0.802 0.000 0.275 80 L C -1.014 175.633 176.870 -0.371 0.000 0.998 80 L CA -0.275 54.199 54.840 -0.608 0.000 0.820 80 L CB 1.766 42.842 42.059 -1.640 0.000 1.270 80 L HN 0.757 nan 8.230 nan 0.000 0.415 81 Q N 4.179 123.820 119.800 -0.265 0.000 2.372 81 Q HA 0.875 5.696 4.340 0.802 0.000 0.273 81 Q C -1.843 174.021 176.000 -0.226 0.000 1.078 81 Q CA -0.685 54.987 55.803 -0.219 0.000 0.806 81 Q CB 2.493 31.145 28.738 -0.143 0.000 1.332 81 Q HN 0.801 nan 8.270 nan 0.000 0.435 82 V N -1.214 118.692 119.914 -0.013 0.000 3.062 82 V HA 0.691 5.292 4.120 0.802 0.000 0.261 82 V C -1.019 175.088 176.094 0.022 0.000 1.772 82 V CA -0.271 62.034 62.300 0.009 0.000 0.967 82 V CB 1.022 32.847 31.823 0.003 0.000 1.331 82 V HN 0.957 nan 8.190 nan 0.000 0.459 83 T N -2.037 112.542 114.554 0.041 0.000 2.888 83 T HA 0.600 5.431 4.350 0.802 0.000 0.288 83 T C 1.180 175.919 174.700 0.066 0.000 1.063 83 T CA 0.147 62.272 62.100 0.043 0.000 1.010 83 T CB 1.439 70.327 68.868 0.033 0.000 1.214 83 T HN 2.177 nan 8.240 nan 0.000 0.533 84 T N -1.449 113.143 114.554 0.063 0.000 2.946 84 T HA -0.083 4.748 4.350 0.802 0.000 0.271 84 T C 1.294 176.051 174.700 0.095 0.000 1.104 84 T CA 1.014 63.164 62.100 0.084 0.000 1.114 84 T CB -0.556 68.355 68.868 0.072 0.000 0.867 84 T HN 0.627 nan 8.240 nan 0.000 0.513 85 E N 1.435 121.677 120.200 0.071 0.000 2.409 85 E HA -0.062 4.769 4.350 0.802 0.000 0.198 85 E C 1.129 177.828 176.600 0.164 0.000 1.024 85 E CA 0.652 57.083 56.400 0.051 0.000 0.861 85 E CB -0.165 29.534 29.700 -0.003 0.000 0.788 85 E HN 0.681 nan 8.360 nan 0.000 0.521 86 D N 0.330 120.852 120.400 0.203 0.000 2.339 86 D HA 0.001 5.122 4.640 0.802 0.000 0.217 86 D C 0.012 176.513 176.300 0.335 0.000 1.050 86 D CA 0.203 54.385 54.000 0.303 0.000 0.856 86 D CB 0.292 41.219 40.800 0.213 0.000 0.922 86 D HN -0.065 nan 8.370 nan 0.000 0.518 87 T N 1.539 116.255 114.554 0.269 0.000 2.853 87 T HA 0.435 5.266 4.350 0.802 0.000 0.298 87 T C 0.243 175.103 174.700 0.267 0.000 0.978 87 T CA 0.081 62.325 62.100 0.240 0.000 1.152 87 T CB 0.935 69.917 68.868 0.190 0.000 0.914 87 T HN 0.167 nan 8.240 nan 0.000 0.539 88 A N 3.253 126.199 122.820 0.211 0.000 2.456 88 A HA 0.630 5.431 4.320 0.802 0.000 0.294 88 A C -0.538 177.033 177.584 -0.022 0.000 1.057 88 A CA -0.982 51.054 52.037 -0.001 0.000 0.623 88 A CB 0.779 19.549 19.000 -0.383 0.000 1.338 88 A HN 0.541 nan 8.150 nan 0.000 0.464 89 T N 1.339 115.789 114.554 -0.174 0.000 2.767 89 T HA 0.593 5.424 4.350 0.802 0.000 0.284 89 T C -1.349 173.153 174.700 -0.330 0.000 0.973 89 T CA 0.422 62.421 62.100 -0.167 0.000 0.996 89 T CB -0.014 68.726 68.868 -0.214 0.000 0.927 89 T HN 0.329 nan 8.240 nan 0.000 0.456 90 Y N 2.392 122.572 120.300 -0.201 0.000 2.330 90 Y HA 0.515 5.529 4.550 0.774 0.000 0.336 90 Y C -0.338 175.542 175.900 -0.034 0.000 1.036 90 Y CA -1.002 57.081 58.100 -0.029 0.000 1.125 90 Y CB 0.844 39.321 38.460 0.029 0.000 1.194 90 Y HN 0.569 nan 8.280 nan 0.000 0.469 91 Y N 1.503 122.006 120.300 0.338 0.000 2.446 91 Y HA 0.581 5.252 4.550 0.202 0.000 0.345 91 Y C -0.048 175.874 175.900 0.036 0.000 0.984 91 Y CA -1.372 56.871 58.100 0.239 0.000 1.058 91 Y CB 1.499 40.161 38.460 0.337 0.000 1.220 91 Y HN 0.706 nan 8.280 nan 0.000 0.455 92 c N 0.717 119.273 118.600 -0.073 0.000 2.454 92 c HA 1.046 6.097 4.570 0.802 0.000 0.336 92 c C -0.120 173.772 174.090 -0.330 0.000 1.189 92 c CA -0.831 55.189 56.329 -0.515 0.000 1.877 92 c CB 0.476 42.348 42.510 -1.065 0.000 2.348 92 c HN 1.056 nan 8.230 nan 0.000 0.508 93 A N 1.922 124.528 122.820 -0.356 0.000 2.612 93 A HA 0.829 5.630 4.320 0.802 0.000 0.293 93 A C -1.123 176.315 177.584 -0.243 0.000 1.075 93 A CA -0.612 51.126 52.037 -0.498 0.000 0.680 93 A CB 1.216 19.415 19.000 -1.335 0.000 1.279 93 A HN 1.004 nan 8.150 nan 0.000 0.411 94 R N 1.126 121.488 120.500 -0.229 0.000 2.265 94 R HA 0.559 5.380 4.340 0.802 0.000 0.328 94 R C -1.846 174.408 176.300 -0.077 0.000 0.969 94 R CA -0.190 55.822 56.100 -0.147 0.000 0.832 94 R CB 0.534 30.670 30.300 -0.273 0.000 1.139 94 R HN 0.691 nan 8.270 nan 0.000 0.457 95 Y N 2.437 122.699 120.300 -0.063 0.000 2.360 95 Y HA 0.167 5.190 4.550 0.788 0.000 0.337 95 Y C 0.310 176.264 175.900 0.090 0.000 1.039 95 Y CA -0.445 57.666 58.100 0.017 0.000 1.109 95 Y CB 1.498 39.956 38.460 -0.002 0.000 1.201 95 Y HN 0.689 nan 8.280 nan 0.000 0.458 96 D N 0.102 120.678 120.400 0.292 0.000 2.487 96 D HA 0.037 5.158 4.640 0.802 0.000 0.262 96 D C 0.831 177.209 176.300 0.130 0.000 1.130 96 D CA -0.633 53.514 54.000 0.244 0.000 1.038 96 D CB 0.122 41.120 40.800 0.331 0.000 1.142 96 D HN 0.567 nan 8.370 nan 0.000 0.575 97 Y N -0.369 119.845 120.300 -0.144 0.000 2.181 97 Y HA -0.270 4.761 4.550 0.801 0.000 0.284 97 Y C 1.035 176.728 175.900 -0.345 0.000 1.179 97 Y CA 1.635 59.545 58.100 -0.317 0.000 1.179 97 Y CB -0.211 37.933 38.460 -0.527 0.000 0.973 97 Y HN 0.409 nan 8.280 nan 0.000 0.519 98 Y N 0.077 120.462 120.300 0.142 0.000 2.471 98 Y HA 0.304 5.334 4.550 0.800 0.000 0.286 98 Y C 1.361 177.289 175.900 0.047 0.000 1.188 98 Y CA 0.202 58.340 58.100 0.062 0.000 1.286 98 Y CB 0.032 38.564 38.460 0.121 0.000 1.072 98 Y HN 0.167 nan 8.280 nan 0.000 0.517 99 G N 0.124 109.031 108.800 0.178 0.000 2.638 99 G HA2 0.056 4.497 3.960 0.802 0.000 0.269 99 G HA3 0.056 4.497 3.960 0.802 0.000 0.269 99 G C 0.299 175.324 174.900 0.208 0.000 1.141 99 G CA -0.103 45.145 45.100 0.246 0.000 1.081 99 G HN 0.751 nan 8.290 nan 0.000 0.527 100 G N -0.728 107.965 108.800 -0.177 0.000 3.253 100 G HA2 0.612 5.053 3.960 0.802 0.000 0.175 100 G HA3 0.612 5.053 3.960 0.802 0.000 0.175 100 G C -0.120 174.580 174.900 -0.334 0.000 1.098 100 G CA 0.304 45.186 45.100 -0.364 0.000 0.790 100 G HN 0.119 nan 8.290 nan 0.000 0.648 101 D N 0.425 120.496 120.400 -0.548 0.000 2.463 101 D HA 0.166 5.287 4.640 0.802 0.000 0.224 101 D C -0.424 175.819 176.300 -0.094 0.000 1.174 101 D CA -0.026 53.820 54.000 -0.258 0.000 0.829 101 D CB 0.376 41.040 40.800 -0.226 0.000 0.993 101 D HN 0.193 nan 8.370 nan 0.000 0.497 102 Y N 0.125 120.479 120.300 0.090 0.000 2.830 102 Y HA 0.209 5.230 4.550 0.785 0.000 0.371 102 Y C -0.172 175.745 175.900 0.028 0.000 1.246 102 Y CA -0.863 57.241 58.100 0.008 0.000 1.890 102 Y CB -0.870 37.503 38.460 -0.145 0.000 1.995 102 Y HN -0.084 nan 8.280 nan 0.000 0.430 103 W N -0.460 120.855 121.300 0.026 0.000 2.781 103 W HA 0.680 5.714 4.660 0.623 0.000 0.345 103 W C 0.574 177.128 176.519 0.059 0.000 1.085 103 W CA -1.316 56.038 57.345 0.015 0.000 1.198 103 W CB 1.462 30.884 29.460 -0.062 0.000 1.423 103 W HN 0.297 nan 8.180 nan 0.000 0.532 104 G N 0.312 109.298 108.800 0.309 0.000 2.588 104 G HA2 0.194 4.635 3.960 0.802 0.000 0.281 104 G HA3 0.194 4.635 3.960 0.802 0.000 0.281 104 G C 0.136 175.246 174.900 0.350 0.000 1.236 104 G CA -0.426 44.815 45.100 0.235 0.000 0.969 104 G HN 0.597 nan 8.290 nan 0.000 0.504 105 Q N -0.555 119.382 119.800 0.228 0.000 2.435 105 Q HA 0.252 5.073 4.340 0.802 0.000 0.207 105 Q C 1.206 177.325 176.000 0.199 0.000 0.956 105 Q CA 0.536 56.471 55.803 0.220 0.000 0.917 105 Q CB 0.177 28.981 28.738 0.109 0.000 0.997 105 Q HN 1.006 nan 8.270 nan 0.000 0.497 106 G N 0.692 109.551 108.800 0.098 0.000 2.722 106 G HA2 -0.194 4.247 3.960 0.802 0.000 0.686 106 G HA3 -0.194 4.247 3.960 0.802 0.000 0.686 106 G C -0.698 174.101 174.900 -0.167 0.000 1.282 106 G CA -0.209 44.695 45.100 -0.326 0.000 0.817 106 G HN 0.070 nan 8.290 nan 0.000 0.605 107 T N -0.146 114.326 114.554 -0.136 0.000 2.921 107 T HA 0.674 5.505 4.350 0.802 0.000 0.297 107 T C 0.283 174.968 174.700 -0.024 0.000 1.013 107 T CA 0.639 62.707 62.100 -0.054 0.000 0.990 107 T CB 1.444 70.307 68.868 -0.009 0.000 1.023 107 T HN 1.778 nan 8.240 nan 0.000 0.447 108 S N 3.226 118.903 115.700 -0.038 0.000 2.545 108 S HA 0.655 5.606 4.470 0.802 0.000 0.275 108 S C -0.597 174.003 174.600 -0.001 0.000 1.299 108 S CA -0.420 57.777 58.200 -0.005 0.000 1.048 108 S CB 0.280 63.455 63.200 -0.042 0.000 0.938 108 S HN 0.588 nan 8.310 nan 0.000 0.496 109 V N 4.700 124.654 119.914 0.066 0.000 2.531 109 V HA 0.474 5.075 4.120 0.802 0.000 0.301 109 V C -0.242 175.885 176.094 0.054 0.000 1.034 109 V CA -0.701 61.601 62.300 0.003 0.000 0.865 109 V CB 2.079 33.838 31.823 -0.107 0.000 0.995 109 V HN 0.960 nan 8.190 nan 0.000 0.424 110 T N 4.000 118.558 114.554 0.006 0.000 2.792 110 T HA 0.508 5.339 4.350 0.802 0.000 0.280 110 T C -0.363 174.380 174.700 0.071 0.000 0.990 110 T CA -0.391 61.735 62.100 0.043 0.000 0.960 110 T CB 1.658 70.503 68.868 -0.038 0.000 0.939 110 T HN 0.332 nan 8.240 nan 0.000 0.439 111 V N 3.529 123.509 119.914 0.109 0.000 2.348 111 V HA 0.701 5.302 4.120 0.802 0.000 0.270 111 V C 0.213 176.391 176.094 0.140 0.000 1.037 111 V CA -0.155 62.205 62.300 0.100 0.000 0.872 111 V CB 0.866 32.742 31.823 0.088 0.000 1.002 111 V HN 0.944 nan 8.190 nan 0.000 0.464 112 S N 3.108 118.902 115.700 0.157 0.000 2.588 112 S HA 0.425 5.376 4.470 0.802 0.000 0.269 112 S C 0.547 175.227 174.600 0.132 0.000 1.157 112 S CA -0.156 58.154 58.200 0.183 0.000 0.824 112 S CB 2.299 65.724 63.200 0.375 0.000 1.126 112 S HN 0.512 nan 8.310 nan 0.000 0.464 113 S N 1.057 116.800 115.700 0.072 0.000 2.517 113 S HA 0.405 5.356 4.470 0.802 0.000 0.214 113 S C 0.820 175.428 174.600 0.014 0.000 0.991 113 S CA 0.278 58.500 58.200 0.037 0.000 0.906 113 S CB 0.030 63.235 63.200 0.007 0.000 0.789 113 S HN 0.956 nan 8.310 nan 0.000 0.513 114 A N 2.298 125.100 122.820 -0.029 0.000 2.406 114 A HA 0.367 5.168 4.320 0.802 0.000 0.243 114 A C 0.409 178.008 177.584 0.025 0.000 1.082 114 A CA 0.059 52.002 52.037 -0.158 0.000 0.786 114 A CB 0.286 18.896 19.000 -0.650 0.000 1.029 114 A HN 0.071 nan 8.150 nan 0.000 0.495 115 K N 0.805 121.212 120.400 0.012 0.000 2.098 115 K HA 0.357 5.158 4.320 0.802 0.000 0.261 115 K C 0.066 176.821 176.600 0.257 0.000 0.987 115 K CA -0.180 56.178 56.287 0.118 0.000 0.916 115 K CB 0.901 33.438 32.500 0.062 0.000 1.039 115 K HN 0.704 nan 8.250 nan 0.000 0.455 116 T N 2.013 116.722 114.554 0.258 0.000 2.888 116 T HA 0.152 4.983 4.350 0.802 0.000 0.301 116 T C -0.116 174.744 174.700 0.266 0.000 1.001 116 T CA 0.321 62.606 62.100 0.309 0.000 1.147 116 T CB 0.219 69.201 68.868 0.190 0.000 0.931 116 T HN 0.340 nan 8.240 nan 0.000 0.541 117 T N 6.376 121.131 114.554 0.335 0.000 2.881 117 T HA 0.441 5.272 4.350 0.802 0.000 0.291 117 T C -2.617 172.205 174.700 0.202 0.000 0.990 117 T CA -1.231 61.004 62.100 0.225 0.000 0.976 117 T CB 1.912 70.890 68.868 0.184 0.000 0.970 117 T HN 0.337 nan 8.240 nan 0.000 0.438 118 P HA 0.331 nan 4.420 nan 0.000 0.278 118 P C -2.679 174.608 177.300 -0.022 0.000 1.238 118 P CA -1.685 61.453 63.100 0.064 0.000 0.794 118 P CB 0.197 31.953 31.700 0.092 0.000 0.955 119 P HA 0.095 nan 4.420 nan 0.000 0.276 119 P C -0.446 176.784 177.300 -0.117 0.000 1.252 119 P CA -0.183 62.872 63.100 -0.075 0.000 0.802 119 P CB 0.641 32.228 31.700 -0.187 0.000 1.035 120 S N -0.042 115.556 115.700 -0.171 0.000 2.454 120 S HA 0.503 5.454 4.470 0.802 0.000 0.306 120 S C -0.356 173.914 174.600 -0.550 0.000 1.100 120 S CA -0.724 57.269 58.200 -0.346 0.000 1.087 120 S CB 0.810 63.788 63.200 -0.371 0.000 1.019 120 S HN 0.213 nan 8.310 nan 0.000 0.480 121 V N 4.051 123.662 119.914 -0.506 0.000 2.384 121 V HA 0.452 5.053 4.120 0.802 0.000 0.287 121 V C -1.374 174.500 176.094 -0.367 0.000 1.020 121 V CA -0.644 61.423 62.300 -0.388 0.000 0.850 121 V CB 0.312 32.008 31.823 -0.212 0.000 0.987 121 V HN 0.882 nan 8.190 nan 0.000 0.436 122 Y N 5.908 126.220 120.300 0.020 0.000 2.393 122 Y HA 0.558 5.590 4.550 0.803 0.000 0.341 122 Y C -2.173 173.755 175.900 0.047 0.000 0.988 122 Y CA -3.323 54.797 58.100 0.034 0.000 1.078 122 Y CB 1.815 40.298 38.460 0.040 0.000 1.203 122 Y HN 0.415 nan 8.280 nan 0.000 0.453 123 P HA 0.244 nan 4.420 nan 0.000 0.280 123 P C -0.965 176.430 177.300 0.160 0.000 1.244 123 P CA -0.118 63.087 63.100 0.175 0.000 0.784 123 P CB 1.418 33.215 31.700 0.162 0.000 0.913 124 L N 2.727 124.040 121.223 0.150 0.000 2.324 124 L HA 0.618 5.439 4.340 0.802 0.000 0.274 124 L C 0.326 177.223 176.870 0.045 0.000 1.012 124 L CA -0.618 54.282 54.840 0.101 0.000 0.859 124 L CB 1.323 43.446 42.059 0.106 0.000 1.224 124 L HN 0.384 nan 8.230 nan 0.000 0.429 125 A N 5.071 127.922 122.820 0.050 0.000 2.350 125 A HA 0.899 5.700 4.320 0.802 0.000 0.324 125 A C -2.391 175.217 177.584 0.039 0.000 1.118 125 A CA -1.434 50.618 52.037 0.025 0.000 0.783 125 A CB 0.896 20.000 19.000 0.174 0.000 1.236 125 A HN 0.452 nan 8.150 nan 0.000 0.457 126 P HA 0.055 nan 4.420 nan 0.000 0.266 126 P C 0.952 178.302 177.300 0.083 0.000 1.193 126 P CA 0.583 63.710 63.100 0.045 0.000 0.770 126 P CB 0.745 32.475 31.700 0.050 0.000 0.836 127 G N 2.209 111.043 108.800 0.057 0.000 2.404 127 G HA2 -0.049 4.392 3.960 0.802 0.000 0.214 127 G HA3 -0.049 4.392 3.960 0.802 0.000 0.214 127 G C 0.710 175.647 174.900 0.061 0.000 1.189 127 G CA 1.328 46.461 45.100 0.054 0.000 0.789 127 G HN 0.759 nan 8.290 nan 0.000 0.533 128 T N -2.647 111.940 114.554 0.055 0.000 2.735 128 T HA 0.725 5.556 4.350 0.802 0.000 0.262 128 T C -0.291 174.449 174.700 0.067 0.000 0.955 128 T CA -0.085 62.047 62.100 0.053 0.000 1.022 128 T CB 1.669 70.559 68.868 0.037 0.000 1.455 128 T HN 0.570 nan 8.240 nan 0.000 0.583 129 A N -0.241 122.613 122.820 0.055 0.000 2.325 129 A HA 0.904 5.705 4.320 0.802 0.000 0.333 129 A C 0.045 177.656 177.584 0.046 0.000 1.155 129 A CA -0.485 51.588 52.037 0.061 0.000 0.814 129 A CB 0.677 19.708 19.000 0.051 0.000 1.206 129 A HN 1.434 nan 8.150 nan 0.000 0.482 134 K N 0.540 120.958 120.400 0.030 0.000 2.614 134 K HA 0.325 5.126 4.320 0.802 0.000 0.275 134 K C 1.165 177.781 176.600 0.027 0.000 1.055 134 K CA 0.389 56.697 56.287 0.035 0.000 0.961 134 K CB 0.373 32.895 32.500 0.036 0.000 1.220 134 K HN 0.858 nan 8.250 nan 0.000 0.491 135 S N -1.315 114.401 115.700 0.027 0.000 3.146 135 S HA -0.209 4.742 4.470 0.802 0.000 0.285 135 S C 0.535 175.145 174.600 0.018 0.000 1.293 135 S CA 1.525 59.737 58.200 0.020 0.000 1.137 135 S CB -1.207 62.002 63.200 0.015 0.000 1.357 135 S HN 0.734 nan 8.310 nan 0.000 0.678 136 S N -0.263 115.450 115.700 0.021 0.000 4.413 136 S HA 0.866 5.817 4.470 0.802 0.000 0.213 136 S C -0.027 174.581 174.600 0.014 0.000 1.104 136 S CA -0.787 57.422 58.200 0.014 0.000 1.790 136 S CB 0.353 63.560 63.200 0.012 0.000 0.973 136 S HN 0.270 nan 8.310 nan 0.000 0.757 137 M N 1.396 121.000 119.600 0.007 0.000 2.598 137 M HA 0.724 5.685 4.480 0.802 0.000 0.317 137 M C -1.052 175.243 176.300 -0.008 0.000 1.179 137 M CA -0.877 54.420 55.300 -0.005 0.000 0.936 137 M CB 1.650 34.239 32.600 -0.019 0.000 1.713 137 M HN 0.570 nan 8.290 nan 0.000 0.460 138 V N 1.181 121.077 119.914 -0.031 0.000 2.709 138 V HA 0.688 5.289 4.120 0.802 0.000 0.308 138 V C -0.947 175.059 176.094 -0.147 0.000 1.062 138 V CA -0.141 62.124 62.300 -0.058 0.000 0.901 138 V CB 2.394 34.212 31.823 -0.008 0.000 1.003 138 V HN 0.943 nan 8.190 nan 0.000 0.425 139 T N 7.903 122.363 114.554 -0.157 0.000 2.797 139 T HA 0.696 5.527 4.350 0.802 0.000 0.279 139 T C -0.433 174.106 174.700 -0.270 0.000 0.991 139 T CA -0.187 61.796 62.100 -0.194 0.000 0.979 139 T CB 1.032 69.842 68.868 -0.097 0.000 0.943 139 T HN 0.568 nan 8.240 nan 0.000 0.444 140 L N 1.443 122.449 121.223 -0.362 0.000 2.230 140 L HA 1.000 5.821 4.340 0.802 0.000 0.255 140 L C 0.578 177.326 176.870 -0.203 0.000 1.039 140 L CA -1.059 53.564 54.840 -0.362 0.000 0.846 140 L CB 2.139 43.853 42.059 -0.575 0.000 1.419 140 L HN 0.830 nan 8.230 nan 0.000 0.435 141 G N -1.077 107.748 108.800 0.041 0.000 2.488 141 G HA2 0.525 4.966 3.960 0.802 0.000 0.301 141 G HA3 0.525 4.966 3.960 0.802 0.000 0.301 141 G C -2.338 172.840 174.900 0.463 0.000 1.339 141 G CA -0.349 44.953 45.100 0.337 0.000 0.803 141 G HN 0.598 nan 8.290 nan 0.000 0.482 142 c N -0.657 118.183 118.600 0.401 0.000 2.783 142 c HA 0.707 5.758 4.570 0.802 0.000 0.312 142 c C -0.820 173.368 174.090 0.164 0.000 1.182 142 c CA -0.594 55.854 56.329 0.198 0.000 1.432 142 c CB 1.052 43.553 42.510 -0.015 0.000 1.933 142 c HN 0.841 nan 8.230 nan 0.000 0.473 143 L N 4.067 125.379 121.223 0.149 0.000 2.287 143 L HA 0.734 5.555 4.340 0.802 0.000 0.287 143 L C -0.670 176.248 176.870 0.080 0.000 1.022 143 L CA 0.097 55.031 54.840 0.156 0.000 0.814 143 L CB 1.290 43.486 42.059 0.228 0.000 1.217 143 L HN 0.506 nan 8.230 nan 0.000 0.420 144 V N 5.800 125.763 119.914 0.081 0.000 2.311 144 V HA 0.450 5.051 4.120 0.802 0.000 0.275 144 V C 0.017 176.212 176.094 0.168 0.000 1.022 144 V CA -0.625 61.696 62.300 0.035 0.000 0.830 144 V CB 0.806 32.623 31.823 -0.009 0.000 1.012 144 V HN 0.759 nan 8.190 nan 0.000 0.452 145 K N 3.316 123.772 120.400 0.094 0.000 2.259 145 K HA 0.647 5.448 4.320 0.802 0.000 0.252 145 K C 0.612 177.292 176.600 0.133 0.000 0.936 145 K CA 0.073 56.448 56.287 0.146 0.000 0.810 145 K CB 1.742 34.343 32.500 0.167 0.000 1.143 145 K HN 0.904 nan 8.250 nan 0.000 0.427 146 G N 3.422 112.282 108.800 0.100 0.000 2.324 146 G HA2 -0.266 4.175 3.960 0.802 0.000 0.292 146 G HA3 -0.266 4.175 3.960 0.802 0.000 0.292 146 G C -0.849 174.111 174.900 0.100 0.000 1.079 146 G CA 0.885 46.017 45.100 0.053 0.000 1.026 146 G HN 0.644 nan 8.290 nan 0.000 0.506 147 Y N -2.068 118.260 120.300 0.046 0.000 2.587 147 Y HA 0.894 5.924 4.550 0.800 0.000 0.337 147 Y C -0.526 175.533 175.900 0.264 0.000 1.065 147 Y CA -3.161 54.934 58.100 -0.009 0.000 1.126 147 Y CB 1.594 39.858 38.460 -0.327 0.000 1.279 147 Y HN 0.504 nan 8.280 nan 0.000 0.489 148 F N 3.141 123.252 119.950 0.268 0.000 2.654 148 F HA 0.591 5.603 4.527 0.809 0.000 0.314 148 F C -3.054 173.008 175.800 0.437 0.000 1.116 148 F CA -1.927 56.281 58.000 0.346 0.000 1.017 148 F CB 2.266 41.370 39.000 0.173 0.000 1.285 148 F HN 0.462 nan 8.300 nan 0.000 0.448 149 P HA 0.261 nan 4.420 nan 0.000 0.321 149 P C -0.981 176.301 177.300 -0.029 0.000 1.304 149 P CA -0.254 62.382 63.100 -0.772 0.000 0.759 149 P CB 1.272 32.430 31.700 -0.903 0.000 1.385 150 E N 0.129 120.189 120.200 -0.234 0.000 2.374 150 E HA 0.271 5.102 4.350 0.802 0.000 0.260 150 E C -1.791 174.762 176.600 -0.080 0.000 1.101 150 E CA -1.009 55.305 56.400 -0.143 0.000 0.907 150 E CB 0.109 29.584 29.700 -0.374 0.000 1.014 150 E HN 0.432 nan 8.360 nan 0.000 0.427 151 P HA 0.408 nan 4.420 nan 0.000 0.310 151 P C -0.954 176.333 177.300 -0.021 0.000 1.292 151 P CA -0.625 62.461 63.100 -0.024 0.000 0.861 151 P CB 1.458 33.126 31.700 -0.054 0.000 1.337 152 V N -0.235 119.601 119.914 -0.130 0.000 2.823 152 V HA 0.501 5.102 4.120 0.802 0.000 0.312 152 V C -0.128 175.883 176.094 -0.137 0.000 1.072 152 V CA -0.441 61.729 62.300 -0.216 0.000 0.937 152 V CB 2.096 33.593 31.823 -0.543 0.000 1.013 152 V HN 0.796 nan 8.190 nan 0.000 0.430 153 T N 1.569 116.050 114.554 -0.122 0.000 2.772 153 T HA 0.790 5.621 4.350 0.802 0.000 0.288 153 T C -0.554 174.074 174.700 -0.121 0.000 0.994 153 T CA -0.521 61.522 62.100 -0.095 0.000 0.951 153 T CB 1.173 69.996 68.868 -0.076 0.000 0.933 153 T HN 0.298 nan 8.240 nan 0.000 0.447 163 S N -0.669 115.054 115.700 0.038 0.000 3.382 163 S HA -0.161 4.790 4.470 0.802 0.000 0.293 163 S C 1.224 175.837 174.600 0.022 0.000 1.262 163 S CA 1.804 60.013 58.200 0.014 0.000 0.969 163 S CB -1.405 61.805 63.200 0.017 0.000 1.136 163 S HN 1.212 nan 8.310 nan 0.000 0.635 164 G N -0.151 108.676 108.800 0.045 0.000 2.176 164 G HA2 -0.317 4.124 3.960 0.802 0.000 0.253 164 G HA3 -0.317 4.124 3.960 0.802 0.000 0.253 164 G C 0.803 175.733 174.900 0.049 0.000 0.979 164 G CA 0.962 46.090 45.100 0.047 0.000 0.641 164 G HN 1.698 nan 8.290 nan 0.000 0.530 165 S N -1.060 114.672 115.700 0.055 0.000 2.522 165 S HA 0.407 5.358 4.470 0.802 0.000 0.227 165 S C 0.920 175.548 174.600 0.047 0.000 0.986 165 S CA 0.771 58.997 58.200 0.044 0.000 0.929 165 S CB 0.393 63.618 63.200 0.042 0.000 0.769 165 S HN 1.047 nan 8.310 nan 0.000 0.529 166 L N 2.119 123.385 121.223 0.072 0.000 2.345 166 L HA 0.493 5.314 4.340 0.802 0.000 0.274 166 L C 0.270 177.180 176.870 0.066 0.000 0.999 166 L CA -0.124 54.751 54.840 0.058 0.000 0.849 166 L CB 1.698 43.804 42.059 0.077 0.000 1.220 166 L HN 0.363 nan 8.230 nan 0.000 0.422 167 S N -0.212 115.500 115.700 0.020 0.000 2.628 167 S HA 0.110 5.061 4.470 0.802 0.000 0.246 167 S C 0.494 175.065 174.600 -0.047 0.000 1.062 167 S CA 0.052 58.258 58.200 0.010 0.000 1.028 167 S CB 0.273 63.480 63.200 0.012 0.000 0.985 167 S HN 0.582 nan 8.310 nan 0.000 0.551 168 S N 1.602 117.264 115.700 -0.063 0.000 2.545 168 S HA 0.670 5.621 4.470 0.802 0.000 0.275 168 S C 0.869 175.378 174.600 -0.152 0.000 1.299 168 S CA -0.048 58.096 58.200 -0.094 0.000 1.048 168 S CB 0.314 63.474 63.200 -0.067 0.000 0.938 168 S HN 1.669 nan 8.310 nan 0.000 0.496 172 H N 1.325 120.327 119.070 -0.112 0.000 2.970 172 H HA 0.559 5.595 4.556 0.800 0.000 0.315 172 H C -0.546 174.588 175.328 -0.322 0.000 0.992 172 H CA -0.379 55.491 56.048 -0.297 0.000 1.363 172 H CB 1.799 31.312 29.762 -0.416 0.000 1.532 172 H HN 0.568 nan 8.280 nan 0.000 0.514 173 T N 4.677 119.148 114.554 -0.139 0.000 2.753 173 T HA 0.220 5.051 4.350 0.802 0.000 0.297 173 T C -0.122 174.494 174.700 -0.141 0.000 0.981 173 T CA -0.559 61.525 62.100 -0.026 0.000 0.956 173 T CB -0.077 68.820 68.868 0.049 0.000 0.936 173 T HN 0.221 nan 8.240 nan 0.000 0.463 174 F N 3.741 123.763 119.950 0.120 0.000 2.410 174 F HA 0.371 5.380 4.527 0.804 0.000 0.334 174 F C -1.649 174.204 175.800 0.089 0.000 1.134 174 F CA -2.400 55.656 58.000 0.092 0.000 1.227 174 F CB -0.154 38.894 39.000 0.080 0.000 1.194 174 F HN 0.325 nan 8.300 nan 0.000 0.571 175 P HA 0.148 nan 4.420 nan 0.000 0.268 175 P C -0.855 176.566 177.300 0.201 0.000 1.205 175 P CA -0.149 63.057 63.100 0.176 0.000 0.771 175 P CB 0.506 32.295 31.700 0.148 0.000 0.858 176 A N 2.944 125.874 122.820 0.182 0.000 2.366 176 A HA 0.375 5.176 4.320 0.802 0.000 0.249 176 A C -0.204 177.522 177.584 0.236 0.000 1.084 176 A CA -0.105 52.067 52.037 0.225 0.000 0.794 176 A CB 0.190 19.323 19.000 0.220 0.000 1.034 176 A HN 0.384 nan 8.150 nan 0.000 0.491 177 V N 1.891 121.939 119.914 0.223 0.000 2.555 177 V HA 0.410 5.011 4.120 0.802 0.000 0.302 177 V C -0.464 175.694 176.094 0.107 0.000 1.038 177 V CA -0.551 61.841 62.300 0.153 0.000 0.887 177 V CB 1.428 33.300 31.823 0.081 0.000 0.991 177 V HN 0.815 nan 8.190 nan 0.000 0.434 178 L N 4.396 125.624 121.223 0.008 0.000 2.309 178 L HA 0.699 5.520 4.340 0.802 0.000 0.282 178 L C -0.455 176.300 176.870 -0.191 0.000 1.036 178 L CA 0.440 55.111 54.840 -0.282 0.000 0.806 178 L CB 1.327 43.182 42.059 -0.340 0.000 1.220 178 L HN 0.847 nan 8.230 nan 0.000 0.429 179 Q N 3.610 123.270 119.800 -0.235 0.000 2.313 179 Q HA 0.526 5.347 4.340 0.802 0.000 0.260 179 Q C -0.849 175.054 176.000 -0.163 0.000 0.972 179 Q CA -0.298 55.416 55.803 -0.149 0.000 0.886 179 Q CB 1.556 30.239 28.738 -0.092 0.000 1.373 179 Q HN 0.976 nan 8.270 nan 0.000 0.416 184 L N 0.658 121.696 121.223 -0.308 0.000 2.401 184 L HA 0.510 5.331 4.340 0.802 0.000 0.266 184 L C -0.915 175.720 176.870 -0.393 0.000 0.991 184 L CA -0.932 53.766 54.840 -0.236 0.000 0.818 184 L CB 1.846 43.829 42.059 -0.127 0.000 1.321 184 L HN -0.179 nan 8.230 nan 0.000 0.413 185 Y N 0.306 120.380 120.300 -0.375 0.000 2.419 185 Y HA 0.590 5.625 4.550 0.808 0.000 0.328 185 Y C 0.300 175.884 175.900 -0.527 0.000 1.162 185 Y CA -0.368 57.386 58.100 -0.577 0.000 1.174 185 Y CB 2.248 40.065 38.460 -1.072 0.000 1.228 185 Y HN 0.379 nan 8.280 nan 0.000 0.473 186 T N 4.419 118.970 114.554 -0.006 0.000 2.952 186 T HA 0.639 5.470 4.350 0.802 0.000 0.305 186 T C -1.506 173.329 174.700 0.224 0.000 1.064 186 T CA -0.731 61.452 62.100 0.138 0.000 1.008 186 T CB 1.259 70.181 68.868 0.090 0.000 1.078 186 T HN 0.628 nan 8.240 nan 0.000 0.459 187 L N 1.956 123.348 121.223 0.282 0.000 2.469 187 L HA 0.933 5.754 4.340 0.802 0.000 0.256 187 L C -1.156 175.846 176.870 0.221 0.000 1.006 187 L CA -0.667 54.327 54.840 0.257 0.000 0.832 187 L CB 2.425 44.662 42.059 0.297 0.000 1.421 187 L HN 0.812 nan 8.230 nan 0.000 0.410 188 T N -0.658 114.051 114.554 0.258 0.000 2.906 188 T HA 0.679 5.510 4.350 0.802 0.000 0.295 188 T C -0.732 174.217 174.700 0.416 0.000 1.075 188 T CA -0.733 61.531 62.100 0.273 0.000 1.005 188 T CB 1.707 70.692 68.868 0.196 0.000 1.136 188 T HN 0.664 nan 8.240 nan 0.000 0.498 189 S N 0.579 116.517 115.700 0.396 0.000 2.547 189 S HA 0.718 5.669 4.470 0.802 0.000 0.281 189 S C -0.677 174.232 174.600 0.516 0.000 1.118 189 S CA -0.605 57.872 58.200 0.461 0.000 0.947 189 S CB 1.123 64.576 63.200 0.420 0.000 1.053 189 S HN 1.253 nan 8.310 nan 0.000 0.482 190 S N 2.660 118.595 115.700 0.392 0.000 2.568 190 S HA 0.874 5.825 4.470 0.802 0.000 0.302 190 S C -0.831 173.661 174.600 -0.181 0.000 1.082 190 S CA -0.739 57.559 58.200 0.164 0.000 1.009 190 S CB 1.620 64.966 63.200 0.244 0.000 1.069 190 S HN 1.085 nan 8.310 nan 0.000 0.500 191 V N 1.456 121.060 119.914 -0.517 0.000 2.733 191 V HA 0.704 5.305 4.120 0.802 0.000 0.306 191 V C -1.181 174.616 176.094 -0.494 0.000 1.084 191 V CA -0.092 61.752 62.300 -0.760 0.000 0.905 191 V CB 2.184 33.042 31.823 -1.608 0.000 1.010 191 V HN 1.140 nan 8.190 nan 0.000 0.424 192 T N 6.218 120.563 114.554 -0.349 0.000 2.792 192 T HA 0.728 5.559 4.350 0.802 0.000 0.280 192 T C -0.548 174.033 174.700 -0.199 0.000 0.990 192 T CA -0.270 61.690 62.100 -0.233 0.000 0.960 192 T CB 1.364 70.148 68.868 -0.140 0.000 0.939 192 T HN 1.180 nan 8.240 nan 0.000 0.439 193 V N 1.353 121.170 119.914 -0.162 0.000 3.130 193 V HA 0.798 5.399 4.120 0.802 0.000 0.310 193 V C -3.155 172.918 176.094 -0.036 0.000 1.158 193 V CA -3.468 58.775 62.300 -0.095 0.000 1.029 193 V CB 1.734 33.506 31.823 -0.085 0.000 1.057 193 V HN 0.456 nan 8.190 nan 0.000 0.436 194 P HA 0.158 nan 4.420 nan 0.000 0.263 194 P C 1.038 178.371 177.300 0.054 0.000 1.195 194 P CA 0.626 63.736 63.100 0.017 0.000 0.762 194 P CB 0.870 32.581 31.700 0.018 0.000 0.799 195 S N 1.036 116.770 115.700 0.057 0.000 2.440 195 S HA -0.130 4.821 4.470 0.802 0.000 0.238 195 S C 1.275 175.937 174.600 0.103 0.000 1.010 195 S CA 0.748 59.008 58.200 0.100 0.000 0.972 195 S CB -0.594 62.653 63.200 0.078 0.000 0.774 195 S HN 0.499 nan 8.310 nan 0.000 0.501 203 S N -0.022 115.537 115.700 -0.235 0.000 2.368 203 S HA -0.069 4.882 4.470 0.802 0.000 0.225 203 S C 0.941 175.510 174.600 -0.052 0.000 1.030 203 S CA 0.778 58.910 58.200 -0.114 0.000 0.999 203 S CB -0.322 62.844 63.200 -0.058 0.000 0.844 203 S HN 0.293 nan 8.310 nan 0.000 0.459 204 Q N 2.833 122.638 119.800 0.007 0.000 2.290 204 Q HA 0.334 5.155 4.340 0.802 0.000 0.259 204 Q C -0.175 175.904 176.000 0.131 0.000 0.941 204 Q CA -0.114 55.728 55.803 0.064 0.000 0.912 204 Q CB 1.411 30.200 28.738 0.085 0.000 1.244 204 Q HN 0.611 nan 8.270 nan 0.000 0.441 205 T N -1.223 113.400 114.554 0.114 0.000 2.946 205 T HA 0.306 5.138 4.350 0.802 0.000 0.311 205 T C 0.229 175.072 174.700 0.239 0.000 1.063 205 T CA -0.478 61.725 62.100 0.172 0.000 1.139 205 T CB 0.455 69.395 68.868 0.119 0.000 0.994 205 T HN 0.258 nan 8.240 nan 0.000 0.547 206 V N 3.478 123.586 119.914 0.324 0.000 2.525 206 V HA 0.556 5.157 4.120 0.802 0.000 0.299 206 V C -0.049 176.253 176.094 0.346 0.000 1.034 206 V CA -0.728 61.759 62.300 0.312 0.000 0.863 206 V CB 2.166 34.128 31.823 0.232 0.000 0.999 206 V HN 1.212 nan 8.190 nan 0.000 0.423 207 T N 3.330 118.083 114.554 0.332 0.000 2.886 207 T HA 0.424 5.255 4.350 0.802 0.000 0.292 207 T C -0.362 174.363 174.700 0.042 0.000 1.012 207 T CA -0.484 61.735 62.100 0.198 0.000 0.982 207 T CB 1.433 70.361 68.868 0.100 0.000 1.018 207 T HN 0.939 nan 8.240 nan 0.000 0.451 208 c N 2.674 121.083 118.600 -0.319 0.000 2.319 208 c HA 0.769 5.820 4.570 0.802 0.000 0.335 208 c C -0.174 173.638 174.090 -0.464 0.000 1.274 208 c CA -1.162 54.627 56.329 -0.901 0.000 1.806 208 c CB -0.967 40.616 42.510 -1.546 0.000 2.329 208 c HN 0.892 nan 8.230 nan 0.000 0.524 209 N N 1.871 120.325 118.700 -0.411 0.000 2.424 209 N HA 0.602 5.823 4.740 0.802 0.000 0.271 209 N C -1.150 174.209 175.510 -0.252 0.000 0.985 209 N CA -0.527 52.377 53.050 -0.243 0.000 0.921 209 N CB 1.828 40.221 38.487 -0.158 0.000 1.149 209 N HN 0.632 nan 8.380 nan 0.000 0.492 210 V N 1.221 121.012 119.914 -0.204 0.000 2.376 210 V HA 0.746 5.347 4.120 0.802 0.000 0.287 210 V C -0.301 175.708 176.094 -0.141 0.000 1.015 210 V CA -0.811 61.373 62.300 -0.193 0.000 0.834 210 V CB 1.034 32.730 31.823 -0.212 0.000 1.001 210 V HN 0.814 nan 8.190 nan 0.000 0.428 211 A N 3.273 126.020 122.820 -0.122 0.000 2.337 211 A HA 0.718 5.519 4.320 0.802 0.000 0.329 211 A C -0.525 177.032 177.584 -0.046 0.000 1.146 211 A CA -0.499 51.491 52.037 -0.077 0.000 0.800 211 A CB 0.769 19.726 19.000 -0.072 0.000 1.220 211 A HN 0.967 nan 8.150 nan 0.000 0.472 212 H N 4.010 122.994 119.070 -0.144 0.000 2.791 212 H HA 0.274 5.312 4.556 0.803 0.000 0.272 212 H C -2.268 173.004 175.328 -0.093 0.000 1.188 212 H CA -1.882 54.076 56.048 -0.150 0.000 1.436 212 H CB 1.539 31.212 29.762 -0.149 0.000 1.467 212 H HN 0.384 nan 8.280 nan 0.000 0.500 213 P HA -0.209 nan 4.420 nan 0.000 0.216 213 P C 1.425 178.545 177.300 -0.300 0.000 1.157 213 P CA 2.161 65.127 63.100 -0.224 0.000 0.880 213 P CB 0.189 31.784 31.700 -0.176 0.000 0.791 214 A N -0.367 122.142 122.820 -0.517 0.000 2.024 214 A HA -0.183 4.618 4.320 0.802 0.000 0.220 214 A C 2.119 179.552 177.584 -0.252 0.000 1.164 214 A CA 2.326 54.124 52.037 -0.398 0.000 0.643 214 A CB -1.321 17.415 19.000 -0.439 0.000 0.806 214 A HN 0.383 nan 8.150 nan 0.000 0.451 215 S N -2.699 112.848 115.700 -0.255 0.000 2.539 215 S HA 0.290 5.241 4.470 0.802 0.000 0.221 215 S C 0.545 175.142 174.600 -0.004 0.000 0.987 215 S CA 0.740 58.939 58.200 -0.002 0.000 0.929 215 S CB -0.201 63.134 63.200 0.225 0.000 0.832 215 S HN 0.730 nan 8.310 nan 0.000 0.492 216 S N 1.627 117.294 115.700 -0.056 0.000 3.614 216 S HA -0.132 4.819 4.470 0.802 0.000 0.360 216 S C 0.336 174.930 174.600 -0.010 0.000 1.023 216 S CA 0.983 59.161 58.200 -0.036 0.000 1.114 216 S CB -2.478 60.705 63.200 -0.028 0.000 0.907 216 S HN 1.141 nan 8.310 nan 0.000 0.470 217 T N -1.463 113.096 114.554 0.009 0.000 2.932 217 T HA 0.795 5.626 4.350 0.802 0.000 0.289 217 T C -0.835 173.860 174.700 -0.007 0.000 1.039 217 T CA -0.896 61.212 62.100 0.013 0.000 1.024 217 T CB 2.488 71.379 68.868 0.038 0.000 1.090 217 T HN 0.115 nan 8.240 nan 0.000 0.496 218 K N 1.572 121.957 120.400 -0.025 0.000 2.550 218 K HA 0.524 5.325 4.320 0.802 0.000 0.252 218 K C -2.093 174.475 176.600 -0.053 0.000 0.943 218 K CA -0.584 55.675 56.287 -0.045 0.000 0.806 218 K CB 2.483 34.957 32.500 -0.043 0.000 1.289 218 K HN 0.649 nan 8.250 nan 0.000 0.435 219 V N 3.076 122.944 119.914 -0.077 0.000 2.604 219 V HA 0.439 5.040 4.120 0.802 0.000 0.305 219 V C -0.842 175.197 176.094 -0.093 0.000 1.043 219 V CA -0.878 61.375 62.300 -0.079 0.000 0.888 219 V CB 2.053 33.817 31.823 -0.098 0.000 0.995 219 V HN 0.629 nan 8.190 nan 0.000 0.429 220 D N 3.461 123.820 120.400 -0.068 0.000 2.425 220 D HA 0.414 5.535 4.640 0.802 0.000 0.240 220 D C -0.542 175.731 176.300 -0.046 0.000 1.080 220 D CA -0.540 53.419 54.000 -0.068 0.000 0.836 220 D CB 2.271 43.048 40.800 -0.039 0.000 1.125 220 D HN 0.374 nan 8.370 nan 0.000 0.525 221 K N 2.144 122.507 120.400 -0.062 0.000 2.425 221 K HA 0.183 4.984 4.320 0.802 0.000 0.259 221 K C -0.502 176.120 176.600 0.037 0.000 0.978 221 K CA -0.759 55.520 56.287 -0.012 0.000 0.883 221 K CB 0.975 33.460 32.500 -0.025 0.000 1.110 221 K HN 0.111 nan 8.250 nan 0.000 0.436 222 K N 6.048 126.496 120.400 0.080 0.000 2.298 222 K HA 0.170 4.971 4.320 0.802 0.000 0.280 222 K C -0.151 176.565 176.600 0.193 0.000 1.032 222 K CA -0.523 55.849 56.287 0.141 0.000 0.958 222 K CB 0.483 33.058 32.500 0.125 0.000 0.978 222 K HN 0.495 nan 8.250 nan 0.000 0.472 227 P HA 0.431 nan 4.420 nan 0.000 0.269 227 P C -0.553 176.826 177.300 0.132 0.000 1.209 227 P CA -0.178 63.023 63.100 0.168 0.000 0.776 227 P CB 0.325 31.963 31.700 -0.104 0.000 0.876 228 R N 0.000 120.585 120.500 0.142 0.000 2.786 228 R HA 0.000 4.821 4.340 0.802 0.000 0.208 228 R CA 0.000 56.156 56.100 0.093 0.000 0.921 228 R CB 0.000 30.356 30.300 0.093 0.000 0.687 228 R HN 0.000 nan 8.270 nan 0.000 0.535