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 2qqn_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScAASGFTFS SYAMSWVRQA PGKGLEWVSQ DATA SEQUENCE IPAGGYTNYA DSVKGRFTIS ADTSKNTAYL QLRAEDTAVY YcARGELPYM DATA SEQUENCE DVWGQGTLVT VSSASTKGPS VFPLAPSSXX XXGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPKSCDKTH 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 0.000 176.631 176.600 0.052 0.000 1.382 1 E CA 0.000 56.417 56.400 0.028 0.000 0.976 1 E CB 0.000 29.712 29.700 0.021 0.000 0.812 2 V N 5.223 125.160 119.914 0.039 0.000 2.425 2 V HA 0.256 4.375 4.120 -0.002 0.000 0.276 2 V C 0.237 176.354 176.094 0.039 0.000 1.017 2 V CA 0.395 62.727 62.300 0.054 0.000 1.062 2 V CB 0.558 32.288 31.823 -0.155 0.000 0.997 2 V HN 0.534 nan 8.190 nan 0.000 0.476 3 Q N 4.418 124.292 119.800 0.124 0.000 2.501 3 Q HA 0.639 4.978 4.340 -0.002 0.000 0.288 3 Q C -1.214 174.870 176.000 0.140 0.000 1.051 3 Q CA -0.790 55.068 55.803 0.091 0.000 0.788 3 Q CB 3.196 31.968 28.738 0.056 0.000 1.469 3 Q HN 0.548 nan 8.270 nan 0.000 0.416 4 L N 0.924 122.200 121.223 0.089 0.000 2.356 4 L HA 0.578 4.917 4.340 -0.002 0.000 0.277 4 L C -0.697 176.191 176.870 0.030 0.000 0.996 4 L CA -0.998 53.877 54.840 0.058 0.000 0.822 4 L CB 2.027 44.108 42.059 0.037 0.000 1.256 4 L HN 0.218 nan 8.230 nan 0.000 0.413 5 V N 2.894 122.807 119.914 -0.002 0.000 2.347 5 V HA 0.315 4.434 4.120 -0.002 0.000 0.280 5 V C -0.034 176.065 176.094 0.009 0.000 1.021 5 V CA -0.665 61.638 62.300 0.004 0.000 0.847 5 V CB 1.407 33.222 31.823 -0.014 0.000 0.990 5 V HN 0.719 nan 8.190 nan 0.000 0.444 6 E N 2.481 122.708 120.200 0.046 0.000 2.248 6 E HA 0.753 5.102 4.350 -0.002 0.000 0.272 6 E C -0.424 176.225 176.600 0.081 0.000 1.008 6 E CA -0.405 56.051 56.400 0.094 0.000 0.856 6 E CB 2.117 31.907 29.700 0.150 0.000 1.120 6 E HN 0.600 nan 8.360 nan 0.000 0.397 7 S N -0.485 115.274 115.700 0.098 0.000 2.588 7 S HA 0.619 5.088 4.470 -0.002 0.000 0.269 7 S C -0.036 174.589 174.600 0.041 0.000 1.157 7 S CA 0.250 58.483 58.200 0.055 0.000 0.824 7 S CB 1.556 64.778 63.200 0.037 0.000 1.126 7 S HN 0.831 nan 8.310 nan 0.000 0.464 8 G N 0.695 109.497 108.800 0.002 0.000 2.211 8 G HA2 -0.029 3.930 3.960 -0.002 0.000 0.201 8 G HA3 -0.029 3.930 3.960 -0.002 0.000 0.201 8 G C 0.576 175.431 174.900 -0.075 0.000 0.997 8 G CA 0.077 45.156 45.100 -0.034 0.000 0.652 8 G HN 1.309 nan 8.290 nan 0.000 0.500 9 G N 0.006 108.769 108.800 -0.061 0.000 2.467 9 G HA2 0.725 4.684 3.960 -0.002 0.000 0.257 9 G HA3 0.725 4.684 3.960 -0.002 0.000 0.257 9 G C 0.514 175.380 174.900 -0.057 0.000 1.227 9 G CA 0.721 45.776 45.100 -0.076 0.000 0.835 9 G HN 1.497 nan 8.290 nan 0.000 0.556 10 G N -0.166 108.598 108.800 -0.059 0.000 2.500 10 G HA2 0.498 4.457 3.960 -0.002 0.000 0.299 10 G HA3 0.498 4.457 3.960 -0.002 0.000 0.299 10 G C -1.783 173.101 174.900 -0.028 0.000 1.242 10 G CA -0.667 44.407 45.100 -0.043 0.000 0.859 10 G HN 1.070 nan 8.290 nan 0.000 0.481 11 L N 1.055 122.272 121.223 -0.011 0.000 2.295 11 L HA 0.833 5.172 4.340 -0.002 0.000 0.285 11 L C 0.010 176.903 176.870 0.039 0.000 1.035 11 L CA -0.886 53.972 54.840 0.029 0.000 0.806 11 L CB 1.360 43.444 42.059 0.042 0.000 1.214 11 L HN 1.133 nan 8.230 nan 0.000 0.426 12 V N 1.676 121.623 119.914 0.055 0.000 3.147 12 V HA 0.605 4.724 4.120 -0.002 0.000 0.306 12 V C -0.636 175.495 176.094 0.061 0.000 1.209 12 V CA -0.964 61.359 62.300 0.039 0.000 1.023 12 V CB 1.596 33.418 31.823 -0.003 0.000 1.059 12 V HN 0.822 nan 8.190 nan 0.000 0.435 13 Q N 1.518 121.344 119.800 0.045 0.000 2.312 13 Q HA 0.453 4.792 4.340 -0.002 0.000 0.236 13 Q C -2.522 173.497 176.000 0.032 0.000 0.965 13 Q CA -1.727 54.101 55.803 0.042 0.000 0.894 13 Q CB 0.973 29.728 28.738 0.027 0.000 1.225 13 Q HN 0.567 nan 8.270 nan 0.000 0.478 14 P HA -0.075 nan 4.420 nan 0.000 0.266 14 P C 0.493 177.803 177.300 0.017 0.000 1.195 14 P CA 1.100 64.216 63.100 0.027 0.000 0.768 14 P CB 0.360 32.072 31.700 0.020 0.000 0.838 15 G N 1.440 110.251 108.800 0.018 0.000 2.234 15 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.260 15 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.260 15 G C 0.712 175.613 174.900 0.003 0.000 0.987 15 G CA 0.024 45.130 45.100 0.009 0.000 0.625 15 G HN 0.894 nan 8.290 nan 0.000 0.532 16 G N -0.429 108.373 108.800 0.002 0.000 2.611 16 G HA2 0.580 4.539 3.960 -0.002 0.000 0.273 16 G HA3 0.580 4.539 3.960 -0.002 0.000 0.273 16 G C 0.062 174.944 174.900 -0.030 0.000 1.305 16 G CA 0.874 45.967 45.100 -0.012 0.000 1.010 16 G HN 1.130 nan 8.290 nan 0.000 0.509 17 S N -1.359 114.309 115.700 -0.053 0.000 2.595 17 S HA 0.738 5.206 4.470 -0.002 0.000 0.281 17 S C -0.720 173.809 174.600 -0.119 0.000 1.117 17 S CA -0.542 57.604 58.200 -0.090 0.000 0.873 17 S CB 1.803 64.955 63.200 -0.081 0.000 1.108 17 S HN 1.037 nan 8.310 nan 0.000 0.477 18 L N 0.403 121.518 121.223 -0.180 0.000 2.775 18 L HA 0.719 5.058 4.340 -0.002 0.000 0.263 18 L C -1.878 174.844 176.870 -0.247 0.000 1.017 18 L CA -0.804 53.922 54.840 -0.190 0.000 0.891 18 L CB 2.048 43.992 42.059 -0.193 0.000 1.482 18 L HN 0.730 nan 8.230 nan 0.000 0.410 19 R N 2.714 123.094 120.500 -0.200 0.000 2.473 19 R HA 0.635 4.974 4.340 -0.002 0.000 0.303 19 R C -1.645 174.565 176.300 -0.150 0.000 1.002 19 R CA -0.637 55.351 56.100 -0.186 0.000 0.884 19 R CB 1.406 31.641 30.300 -0.108 0.000 1.173 19 R HN 0.760 nan 8.270 nan 0.000 0.464 20 L N 2.651 123.723 121.223 -0.252 0.000 2.379 20 L HA 0.497 4.836 4.340 -0.002 0.000 0.269 20 L C 0.295 177.206 176.870 0.068 0.000 1.084 20 L CA -0.606 54.122 54.840 -0.188 0.000 0.802 20 L CB 1.672 43.411 42.059 -0.533 0.000 1.175 20 L HN 0.701 nan 8.230 nan 0.000 0.448 21 S N 0.374 116.188 115.700 0.190 0.000 2.570 21 S HA 0.575 5.044 4.470 -0.002 0.000 0.286 21 S C -1.050 173.664 174.600 0.190 0.000 1.099 21 S CA -0.804 57.482 58.200 0.144 0.000 0.913 21 S CB 1.966 65.210 63.200 0.073 0.000 1.085 21 S HN 0.707 nan 8.310 nan 0.000 0.480 22 c N 2.818 121.432 118.600 0.024 0.000 2.478 22 c HA 0.805 5.374 4.570 -0.002 0.000 0.334 22 c C 0.157 174.169 174.090 -0.129 0.000 1.106 22 c CA -0.027 56.276 56.329 -0.043 0.000 1.363 22 c CB -0.499 41.900 42.510 -0.185 0.000 1.941 22 c HN 1.202 nan 8.230 nan 0.000 0.436 23 A N 4.699 127.438 122.820 -0.136 0.000 2.276 23 A HA 0.743 5.062 4.320 -0.002 0.000 0.300 23 A C 0.446 177.894 177.584 -0.227 0.000 1.235 23 A CA 0.102 52.007 52.037 -0.220 0.000 0.867 23 A CB 0.550 19.448 19.000 -0.169 0.000 1.137 23 A HN 1.721 nan 8.150 nan 0.000 0.527 24 A N 2.602 125.164 122.820 -0.428 0.000 2.409 24 A HA 0.566 4.885 4.320 -0.002 0.000 0.262 24 A C 0.483 177.815 177.584 -0.421 0.000 1.113 24 A CA 0.085 51.837 52.037 -0.475 0.000 0.790 24 A CB 0.177 18.566 19.000 -1.018 0.000 1.046 24 A HN 0.946 nan 8.150 nan 0.000 0.496 25 S N 0.932 116.526 115.700 -0.177 0.000 2.521 25 S HA 0.607 5.076 4.470 -0.002 0.000 0.295 25 S C 0.798 175.437 174.600 0.065 0.000 1.098 25 S CA 0.482 58.631 58.200 -0.085 0.000 0.999 25 S CB 1.125 64.311 63.200 -0.025 0.000 1.034 25 S HN 2.379 nan 8.310 nan 0.000 0.483 26 G N 2.639 111.454 108.800 0.026 0.000 2.162 26 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.260 26 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.260 26 G C -0.158 174.882 174.900 0.233 0.000 0.976 26 G CA 0.940 46.107 45.100 0.112 0.000 0.655 26 G HN 1.498 nan 8.290 nan 0.000 0.533 27 F N -2.248 117.682 119.950 -0.033 0.000 2.773 27 F HA 0.758 5.284 4.527 -0.002 0.000 0.314 27 F C -0.632 175.180 175.800 0.019 0.000 1.160 27 F CA -1.073 56.931 58.000 0.005 0.000 0.920 27 F CB 0.756 39.753 39.000 -0.005 0.000 1.323 27 F HN 0.047 nan 8.300 nan 0.000 0.457 28 T N 3.404 117.938 114.554 -0.034 0.000 2.756 28 T HA 0.308 4.656 4.350 -0.002 0.000 0.290 28 T C 0.357 175.151 174.700 0.157 0.000 0.985 28 T CA -0.305 61.733 62.100 -0.102 0.000 0.955 28 T CB 0.411 69.289 68.868 0.017 0.000 0.930 28 T HN 0.596 nan 8.240 nan 0.000 0.451 29 F N 2.522 122.323 119.950 -0.248 0.000 2.811 29 F HA 0.174 4.700 4.527 -0.002 0.000 0.301 29 F C 1.844 177.773 175.800 0.215 0.000 1.151 29 F CA -0.688 57.370 58.000 0.096 0.000 1.412 29 F CB -1.551 37.371 39.000 -0.130 0.000 1.113 29 F HN 0.518 nan 8.300 nan 0.000 0.579 30 S N -0.287 115.686 115.700 0.457 0.000 2.442 30 S HA -0.145 4.324 4.470 -0.002 0.000 0.236 30 S C 1.732 176.386 174.600 0.089 0.000 1.007 30 S CA 1.187 59.501 58.200 0.190 0.000 0.965 30 S CB -1.031 62.276 63.200 0.177 0.000 0.773 30 S HN 0.353 nan 8.310 nan 0.000 0.504 31 S N 0.054 115.826 115.700 0.121 0.000 2.527 31 S HA 0.289 4.757 4.470 -0.002 0.000 0.222 31 S C -0.356 174.100 174.600 -0.241 0.000 0.985 31 S CA -0.040 58.106 58.200 -0.090 0.000 0.921 31 S CB -0.184 62.900 63.200 -0.193 0.000 0.772 31 S HN 0.646 nan 8.310 nan 0.000 0.529 32 Y N 0.717 121.032 120.300 0.025 0.000 2.487 32 Y HA 0.660 5.209 4.550 -0.002 0.000 0.337 32 Y C 0.330 176.160 175.900 -0.117 0.000 1.076 32 Y CA -1.398 56.691 58.100 -0.018 0.000 1.115 32 Y CB 0.831 39.334 38.460 0.072 0.000 1.235 32 Y HN -0.011 nan 8.280 nan 0.000 0.468 33 A N 3.583 126.429 122.820 0.044 0.000 2.371 33 A HA 0.667 4.986 4.320 -0.002 0.000 0.257 33 A C -0.541 177.000 177.584 -0.071 0.000 1.089 33 A CA -0.414 51.595 52.037 -0.047 0.000 0.794 33 A CB 0.195 19.159 19.000 -0.060 0.000 1.029 33 A HN 0.626 nan 8.150 nan 0.000 0.488 34 M N 1.482 121.003 119.600 -0.133 0.000 2.393 34 M HA 0.466 4.945 4.480 -0.002 0.000 0.316 34 M C -0.535 175.671 176.300 -0.157 0.000 1.087 34 M CA -0.175 55.017 55.300 -0.180 0.000 0.937 34 M CB 1.457 33.916 32.600 -0.235 0.000 1.668 34 M HN 0.621 nan 8.290 nan 0.000 0.438 35 S N 1.174 116.731 115.700 -0.238 0.000 2.600 35 S HA 0.738 5.207 4.470 -0.002 0.000 0.300 35 S C -1.655 172.741 174.600 -0.339 0.000 1.087 35 S CA -0.677 57.420 58.200 -0.171 0.000 0.965 35 S CB 1.658 64.820 63.200 -0.064 0.000 1.089 35 S HN 0.624 nan 8.310 nan 0.000 0.496 36 W N 0.933 122.142 121.300 -0.150 0.000 2.632 36 W HA 0.700 5.359 4.660 -0.001 0.000 0.328 36 W C -0.988 175.469 176.519 -0.102 0.000 1.044 36 W CA -0.543 56.761 57.345 -0.069 0.000 1.225 36 W CB 1.394 30.865 29.460 0.018 0.000 1.396 36 W HN 0.316 nan 8.180 nan 0.000 0.499 37 V N 4.113 124.180 119.914 0.256 0.000 2.709 37 V HA 0.588 4.707 4.120 -0.002 0.000 0.308 37 V C -0.189 176.083 176.094 0.296 0.000 1.062 37 V CA -1.274 61.177 62.300 0.252 0.000 0.901 37 V CB 1.857 33.844 31.823 0.273 0.000 1.003 37 V HN 0.602 nan 8.190 nan 0.000 0.425 38 R N 3.259 123.827 120.500 0.114 0.000 2.873 38 R HA 0.826 5.165 4.340 -0.002 0.000 0.264 38 R C -0.979 175.353 176.300 0.054 0.000 1.026 38 R CA -0.934 55.094 56.100 -0.119 0.000 1.002 38 R CB 2.210 32.099 30.300 -0.686 0.000 1.174 38 R HN 0.636 nan 8.270 nan 0.000 0.488 39 Q N 1.580 121.390 119.800 0.018 0.000 2.337 39 Q HA 0.431 4.770 4.340 -0.002 0.000 0.260 39 Q C -1.389 174.638 176.000 0.045 0.000 0.982 39 Q CA -0.499 55.366 55.803 0.104 0.000 0.734 39 Q CB 2.029 30.919 28.738 0.253 0.000 1.272 39 Q HN 0.843 nan 8.270 nan 0.000 0.461 40 A N 4.601 127.448 122.820 0.046 0.000 2.425 40 A HA 0.483 4.802 4.320 -0.002 0.000 0.242 40 A C -2.278 175.353 177.584 0.078 0.000 1.077 40 A CA -1.064 51.010 52.037 0.062 0.000 0.781 40 A CB -0.187 18.853 19.000 0.066 0.000 1.020 40 A HN 0.605 nan 8.150 nan 0.000 0.494 41 P HA 0.199 nan 4.420 nan 0.000 0.260 41 P C 0.920 178.274 177.300 0.089 0.000 1.185 41 P CA 1.963 65.121 63.100 0.097 0.000 0.763 41 P CB 0.335 32.111 31.700 0.126 0.000 0.776 42 G N 1.702 110.551 108.800 0.081 0.000 2.166 42 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.260 42 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.260 42 G C 0.272 175.211 174.900 0.064 0.000 0.986 42 G CA 0.182 45.325 45.100 0.071 0.000 0.683 42 G HN 0.473 nan 8.290 nan 0.000 0.527 43 K N -0.343 120.098 120.400 0.068 0.000 2.312 43 K HA 0.757 5.076 4.320 -0.002 0.000 0.236 43 K C 1.052 177.692 176.600 0.066 0.000 1.079 43 K CA -0.079 56.246 56.287 0.063 0.000 0.900 43 K CB 0.717 33.257 32.500 0.065 0.000 1.297 43 K HN 0.284 nan 8.250 nan 0.000 0.498 44 G N -0.019 108.820 108.800 0.065 0.000 2.543 44 G HA2 0.486 4.445 3.960 -0.002 0.000 0.267 44 G HA3 0.486 4.445 3.960 -0.002 0.000 0.267 44 G C -0.498 174.459 174.900 0.095 0.000 1.406 44 G CA -0.720 44.421 45.100 0.068 0.000 1.048 44 G HN 0.271 nan 8.290 nan 0.000 0.548 45 L N 0.091 121.378 121.223 0.106 0.000 2.312 45 L HA 0.482 4.821 4.340 -0.002 0.000 0.281 45 L C 0.070 177.042 176.870 0.170 0.000 1.070 45 L CA -0.289 54.647 54.840 0.160 0.000 0.805 45 L CB 1.493 43.655 42.059 0.172 0.000 1.174 45 L HN 0.581 nan 8.230 nan 0.000 0.434 46 E N 2.529 122.844 120.200 0.190 0.000 2.246 46 E HA 0.144 4.493 4.350 -0.002 0.000 0.266 46 E C -1.562 175.198 176.600 0.268 0.000 0.880 46 E CA -0.794 55.727 56.400 0.202 0.000 0.762 46 E CB 1.435 31.218 29.700 0.138 0.000 1.180 46 E HN 0.497 nan 8.360 nan 0.000 0.416 47 W N 5.602 126.970 121.300 0.113 0.000 2.216 47 W HA 0.210 4.869 4.660 -0.001 0.000 0.326 47 W C -0.315 176.285 176.519 0.135 0.000 1.319 47 W CA -0.026 57.390 57.345 0.118 0.000 1.213 47 W CB 1.052 30.564 29.460 0.087 0.000 1.171 47 W HN 0.407 nan 8.180 nan 0.000 0.557 48 V N 3.621 123.259 119.914 -0.460 0.000 2.806 48 V HA 0.181 4.300 4.120 -0.002 0.000 0.239 48 V C 0.380 175.913 176.094 -0.936 0.000 1.113 48 V CA 0.877 62.929 62.300 -0.413 0.000 1.137 48 V CB 0.145 31.991 31.823 0.039 0.000 0.865 48 V HN 0.578 nan 8.190 nan 0.000 0.482 49 S N -1.207 113.717 115.700 -1.294 0.000 2.597 49 S HA 0.488 4.957 4.470 -0.002 0.000 0.274 49 S C -1.837 172.492 174.600 -0.452 0.000 1.132 49 S CA -0.503 57.196 58.200 -0.834 0.000 0.835 49 S CB 1.861 64.961 63.200 -0.167 0.000 1.092 49 S HN 0.385 nan 8.310 nan 0.000 0.457 50 Q N 2.780 122.492 119.800 -0.147 0.000 2.345 50 Q HA 0.709 5.048 4.340 -0.002 0.000 0.275 50 Q C -1.469 174.486 176.000 -0.074 0.000 1.063 50 Q CA -0.608 55.228 55.803 0.054 0.000 0.819 50 Q CB 2.050 30.987 28.738 0.333 0.000 1.356 50 Q HN 0.791 nan 8.270 nan 0.000 0.418 51 I N 2.170 122.710 120.570 -0.050 0.000 3.869 51 I HA 0.665 4.834 4.170 -0.002 0.000 0.260 51 I C -2.451 173.643 176.117 -0.038 0.000 1.160 51 I CA -2.678 58.581 61.300 -0.067 0.000 1.248 51 I CB 2.633 40.606 38.000 -0.045 0.000 1.393 51 I HN 0.527 nan 8.210 nan 0.000 0.473 52 P HA 0.339 nan 4.420 nan 0.000 0.285 52 P C -1.209 176.065 177.300 -0.043 0.000 1.259 52 P CA 0.418 63.478 63.100 -0.067 0.000 0.794 52 P CB 1.363 33.029 31.700 -0.058 0.000 0.940 53 A N 3.427 126.208 122.820 -0.066 0.000 2.914 53 A HA 0.081 4.400 4.320 -0.002 0.000 0.280 53 A C 1.106 178.694 177.584 0.008 0.000 1.447 53 A CA 0.600 52.631 52.037 -0.010 0.000 0.759 53 A CB -2.435 16.577 19.000 0.020 0.000 1.034 53 A HN 1.079 nan 8.150 nan 0.000 0.529 54 G N -2.446 106.343 108.800 -0.019 0.000 2.338 54 G HA2 0.123 4.082 3.960 -0.002 0.000 0.296 54 G HA3 0.123 4.082 3.960 -0.002 0.000 0.296 54 G C 1.510 176.433 174.900 0.039 0.000 1.040 54 G CA 1.144 46.257 45.100 0.021 0.000 1.004 54 G HN 2.406 nan 8.290 nan 0.000 0.509 55 G N -0.652 108.171 108.800 0.039 0.000 2.975 55 G HA2 0.508 4.467 3.960 -0.002 0.000 0.159 55 G HA3 0.508 4.467 3.960 -0.002 0.000 0.159 55 G C 0.331 175.301 174.900 0.117 0.000 1.525 55 G CA -0.297 44.854 45.100 0.085 0.000 1.075 55 G HN 0.904 nan 8.290 nan 0.000 0.574 56 Y N 1.884 122.202 120.300 0.030 0.000 2.717 56 Y HA 0.330 4.879 4.550 -0.002 0.000 0.330 56 Y C 0.752 176.660 175.900 0.013 0.000 1.217 56 Y CA 0.002 58.124 58.100 0.038 0.000 1.506 56 Y CB 0.194 38.688 38.460 0.057 0.000 1.268 56 Y HN 0.444 nan 8.280 nan 0.000 0.561 57 T N 4.123 118.294 114.554 -0.639 0.000 2.824 57 T HA 0.449 4.798 4.350 -0.002 0.000 0.280 57 T C -0.779 173.293 174.700 -1.047 0.000 0.995 57 T CA -1.013 60.668 62.100 -0.697 0.000 1.009 57 T CB 1.349 69.995 68.868 -0.369 0.000 0.955 57 T HN 0.668 nan 8.240 nan 0.000 0.452 58 N N 1.278 119.456 118.700 -0.870 0.000 2.238 58 N HA 0.539 5.278 4.740 -0.002 0.000 0.302 58 N C -2.008 173.149 175.510 -0.589 0.000 1.072 58 N CA -0.736 52.036 53.050 -0.463 0.000 0.792 58 N CB 1.546 40.028 38.487 -0.010 0.000 1.425 58 N HN 0.756 nan 8.380 nan 0.000 0.478 59 Y N 0.059 120.439 120.300 0.134 0.000 2.524 59 Y HA 0.632 5.181 4.550 -0.001 0.000 0.347 59 Y C 0.275 176.258 175.900 0.137 0.000 1.005 59 Y CA -1.287 56.792 58.100 -0.035 0.000 1.025 59 Y CB 1.747 40.179 38.460 -0.046 0.000 1.275 59 Y HN 0.555 nan 8.280 nan 0.000 0.460 60 A N 1.347 124.251 122.820 0.139 0.000 2.498 60 A HA 0.068 4.387 4.320 -0.002 0.000 0.239 60 A C 0.812 178.488 177.584 0.154 0.000 1.068 60 A CA -0.146 52.059 52.037 0.280 0.000 0.766 60 A CB 0.087 19.193 19.000 0.176 0.000 1.003 60 A HN 0.913 nan 8.150 nan 0.000 0.497 61 D N 1.445 121.936 120.400 0.151 0.000 2.172 61 D HA -0.189 4.450 4.640 -0.002 0.000 0.196 61 D C 2.258 178.557 176.300 -0.003 0.000 0.999 61 D CA 2.205 56.249 54.000 0.074 0.000 0.856 61 D CB -0.197 40.646 40.800 0.072 0.000 0.934 61 D HN 0.711 nan 8.370 nan 0.000 0.453 62 S N -0.284 115.404 115.700 -0.020 0.000 2.481 62 S HA -0.079 4.390 4.470 -0.002 0.000 0.231 62 S C 1.939 176.410 174.600 -0.214 0.000 0.996 62 S CA 0.988 59.139 58.200 -0.081 0.000 0.942 62 S CB -0.117 63.054 63.200 -0.048 0.000 0.768 62 S HN 0.261 nan 8.310 nan 0.000 0.520 63 V N -2.473 117.257 119.914 -0.308 0.000 3.605 63 V HA 0.424 4.543 4.120 -0.002 0.000 0.284 63 V C 0.488 176.299 176.094 -0.472 0.000 1.386 63 V CA -0.514 61.393 62.300 -0.654 0.000 1.053 63 V CB -0.663 30.499 31.823 -1.100 0.000 0.857 63 V HN 0.264 nan 8.190 nan 0.000 0.436 64 K N 1.247 121.491 120.400 -0.259 0.000 2.451 64 K HA 0.395 4.714 4.320 -0.002 0.000 0.280 64 K C 1.341 177.800 176.600 -0.236 0.000 1.020 64 K CA 1.265 57.402 56.287 -0.250 0.000 1.008 64 K CB 0.294 32.764 32.500 -0.051 0.000 0.917 64 K HN 0.744 nan 8.250 nan 0.000 0.478 65 G N 3.723 112.352 108.800 -0.285 0.000 2.241 65 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.244 65 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.244 65 G C 0.925 175.739 174.900 -0.144 0.000 0.998 65 G CA 0.401 45.397 45.100 -0.173 0.000 0.621 65 G HN 0.706 nan 8.290 nan 0.000 0.519 66 R N -1.211 119.193 120.500 -0.160 0.000 2.191 66 R HA 0.381 4.720 4.340 -0.002 0.000 0.196 66 R C 0.344 176.754 176.300 0.182 0.000 0.991 66 R CA 0.312 56.404 56.100 -0.012 0.000 1.075 66 R CB 0.263 30.549 30.300 -0.024 0.000 1.040 66 R HN 0.261 nan 8.270 nan 0.000 0.526 67 F N 0.917 120.705 119.950 -0.270 0.000 2.432 67 F HA 0.419 4.945 4.527 -0.002 0.000 0.329 67 F C 0.254 175.843 175.800 -0.351 0.000 1.076 67 F CA -1.076 56.769 58.000 -0.258 0.000 1.018 67 F CB 1.776 40.663 39.000 -0.189 0.000 1.201 67 F HN -0.286 nan 8.300 nan 0.000 0.489 68 T N 3.625 118.194 114.554 0.024 0.000 2.937 68 T HA 0.461 4.810 4.350 -0.002 0.000 0.297 68 T C -0.652 174.163 174.700 0.191 0.000 0.991 68 T CA -0.392 61.765 62.100 0.096 0.000 0.990 68 T CB 1.626 70.510 68.868 0.026 0.000 0.991 68 T HN 0.476 nan 8.240 nan 0.000 0.440 69 I N 3.552 124.338 120.570 0.361 0.000 2.428 69 I HA 0.696 4.865 4.170 -0.002 0.000 0.296 69 I C -0.044 176.190 176.117 0.195 0.000 0.985 69 I CA 0.079 61.523 61.300 0.238 0.000 1.260 69 I CB 0.847 38.962 38.000 0.192 0.000 1.389 69 I HN 0.832 nan 8.210 nan 0.000 0.484 70 S N 5.622 121.462 115.700 0.234 0.000 2.625 70 S HA 0.931 5.400 4.470 -0.002 0.000 0.271 70 S C -1.139 173.641 174.600 0.300 0.000 1.161 70 S CA -0.657 57.675 58.200 0.221 0.000 0.820 70 S CB 1.789 65.104 63.200 0.191 0.000 1.137 70 S HN 0.951 nan 8.310 nan 0.000 0.470 71 A N 0.483 123.457 122.820 0.256 0.000 2.549 71 A HA 0.747 5.066 4.320 -0.002 0.000 0.297 71 A C -1.892 175.880 177.584 0.312 0.000 1.061 71 A CA -0.481 51.727 52.037 0.286 0.000 0.690 71 A CB 1.817 20.856 19.000 0.065 0.000 1.287 71 A HN 0.798 nan 8.150 nan 0.000 0.402 72 D N 2.126 122.764 120.400 0.396 0.000 2.446 72 D HA 0.296 4.935 4.640 -0.002 0.000 0.251 72 D C 1.337 177.800 176.300 0.272 0.000 1.137 72 D CA 0.425 54.604 54.000 0.298 0.000 0.890 72 D CB 1.244 42.239 40.800 0.324 0.000 1.071 72 D HN 0.559 nan 8.370 nan 0.000 0.528 73 T N -0.353 114.355 114.554 0.257 0.000 2.962 73 T HA -0.164 4.185 4.350 -0.002 0.000 0.270 73 T C 1.754 176.521 174.700 0.112 0.000 1.088 73 T CA 1.333 63.594 62.100 0.270 0.000 1.127 73 T CB -0.059 68.940 68.868 0.218 0.000 0.883 73 T HN 0.240 nan 8.240 nan 0.000 0.493 74 S N 1.145 116.894 115.700 0.081 0.000 2.461 74 S HA 0.099 4.567 4.470 -0.002 0.000 0.228 74 S C 1.826 176.425 174.600 -0.003 0.000 1.005 74 S CA 0.173 58.393 58.200 0.033 0.000 0.942 74 S CB -0.286 62.937 63.200 0.038 0.000 0.776 74 S HN 0.593 nan 8.310 nan 0.000 0.514 75 K N 0.544 120.945 120.400 0.002 0.000 2.358 75 K HA 0.252 4.571 4.320 -0.002 0.000 0.197 75 K C 0.085 176.572 176.600 -0.188 0.000 1.025 75 K CA 0.072 56.331 56.287 -0.047 0.000 1.104 75 K CB 0.083 32.602 32.500 0.031 0.000 0.855 75 K HN 0.270 nan 8.250 nan 0.000 0.531 76 N N 1.699 120.226 118.700 -0.288 0.000 2.740 76 N HA -0.129 4.610 4.740 -0.002 0.000 0.248 76 N C -1.685 173.185 175.510 -1.067 0.000 1.062 76 N CA 1.040 53.612 53.050 -0.796 0.000 0.704 76 N CB -1.143 36.970 38.487 -0.622 0.000 0.968 76 N HN 0.100 nan 8.380 nan 0.000 0.547 77 T N -0.525 113.689 114.554 -0.567 0.000 2.916 77 T HA 0.799 5.148 4.350 -0.002 0.000 0.298 77 T C -0.204 174.467 174.700 -0.049 0.000 1.031 77 T CA -0.030 61.858 62.100 -0.353 0.000 0.993 77 T CB 1.927 70.571 68.868 -0.373 0.000 1.045 77 T HN 0.381 nan 8.240 nan 0.000 0.454 78 A N 2.405 125.223 122.820 -0.004 0.000 2.311 78 A HA 0.918 5.237 4.320 -0.002 0.000 0.334 78 A C -1.592 175.889 177.584 -0.171 0.000 1.139 78 A CA -0.656 51.412 52.037 0.052 0.000 0.830 78 A CB 0.757 19.865 19.000 0.181 0.000 1.234 78 A HN 0.801 nan 8.150 nan 0.000 0.483 79 Y N -0.733 119.781 120.300 0.357 0.000 2.545 79 Y HA 0.624 5.173 4.550 -0.002 0.000 0.348 79 Y C -0.661 175.312 175.900 0.121 0.000 1.002 79 Y CA -0.793 57.455 58.100 0.248 0.000 1.039 79 Y CB 2.251 40.768 38.460 0.096 0.000 1.271 79 Y HN 0.532 nan 8.280 nan 0.000 0.467 80 L N 2.810 123.969 121.223 -0.107 0.000 2.427 80 L HA 0.483 4.822 4.340 -0.002 0.000 0.264 80 L C -0.832 175.777 176.870 -0.434 0.000 0.989 80 L CA -0.541 54.004 54.840 -0.492 0.000 0.865 80 L CB 1.202 42.450 42.059 -1.353 0.000 1.209 80 L HN 0.675 nan 8.230 nan 0.000 0.430 81 Q N 3.811 123.453 119.800 -0.263 0.000 2.299 81 Q HA 0.806 5.145 4.340 -0.002 0.000 0.246 81 Q C -1.643 174.122 176.000 -0.392 0.000 0.935 81 Q CA 0.241 55.885 55.803 -0.267 0.000 0.887 81 Q CB 1.105 29.756 28.738 -0.145 0.000 1.223 81 Q HN 0.710 nan 8.270 nan 0.000 0.439 82 L N 2.367 123.628 121.223 0.062 0.000 2.731 82 L HA 0.527 4.866 4.340 -0.002 0.000 0.256 82 L C -1.016 175.898 176.870 0.074 0.000 0.947 82 L CA -0.705 54.191 54.840 0.094 0.000 0.914 82 L CB 2.207 44.300 42.059 0.056 0.000 1.470 82 L HN 0.666 nan 8.230 nan 0.000 0.421 83 R N 0.265 120.820 120.500 0.092 0.000 2.854 83 R HA 0.681 5.020 4.340 -0.002 0.000 0.271 83 R C 0.615 176.966 176.300 0.085 0.000 0.996 83 R CA -0.243 55.898 56.100 0.069 0.000 0.961 83 R CB 1.738 32.070 30.300 0.054 0.000 1.182 83 R HN 0.744 nan 8.270 nan 0.000 0.479 84 A N 1.539 124.400 122.820 0.069 0.000 1.948 84 A HA -0.214 4.105 4.320 -0.002 0.000 0.220 84 A C 1.608 179.249 177.584 0.095 0.000 1.177 84 A CA 1.901 53.985 52.037 0.080 0.000 0.636 84 A CB -0.509 18.523 19.000 0.053 0.000 0.815 84 A HN 0.849 nan 8.150 nan 0.000 0.449 85 E N -0.024 120.225 120.200 0.082 0.000 2.516 85 E HA -0.142 4.207 4.350 -0.002 0.000 0.199 85 E C 0.023 176.694 176.600 0.117 0.000 1.069 85 E CA 0.974 57.425 56.400 0.085 0.000 0.876 85 E CB -0.411 29.324 29.700 0.059 0.000 0.843 85 E HN 0.555 nan 8.360 nan 0.000 0.530 86 D N 1.496 121.991 120.400 0.159 0.000 2.355 86 D HA -0.005 4.634 4.640 -0.002 0.000 0.218 86 D C -0.060 176.417 176.300 0.294 0.000 1.004 86 D CA 0.378 54.534 54.000 0.260 0.000 0.880 86 D CB 0.048 41.041 40.800 0.322 0.000 0.911 86 D HN 0.055 nan 8.370 nan 0.000 0.528 87 T N 1.553 116.232 114.554 0.208 0.000 2.831 87 T HA 0.381 4.730 4.350 -0.002 0.000 0.291 87 T C 0.235 175.045 174.700 0.183 0.000 0.981 87 T CA 0.135 62.357 62.100 0.203 0.000 1.174 87 T CB 0.675 69.646 68.868 0.172 0.000 0.929 87 T HN 0.156 nan 8.240 nan 0.000 0.532 88 A N 3.162 126.110 122.820 0.213 0.000 2.522 88 A HA 0.561 4.880 4.320 -0.002 0.000 0.291 88 A C -0.936 176.710 177.584 0.102 0.000 1.039 88 A CA -0.837 51.245 52.037 0.075 0.000 0.643 88 A CB 0.752 19.661 19.000 -0.151 0.000 1.310 88 A HN 0.552 nan 8.150 nan 0.000 0.436 89 V N 1.396 121.299 119.914 -0.020 0.000 2.488 89 V HA 0.328 4.447 4.120 -0.002 0.000 0.277 89 V C -0.959 174.985 176.094 -0.250 0.000 1.046 89 V CA 0.337 62.571 62.300 -0.110 0.000 0.986 89 V CB 0.169 31.852 31.823 -0.233 0.000 0.989 89 V HN 0.623 nan 8.190 nan 0.000 0.475 90 Y N 4.859 125.061 120.300 -0.163 0.000 2.335 90 Y HA 0.554 5.102 4.550 -0.002 0.000 0.339 90 Y C -0.197 175.721 175.900 0.030 0.000 0.987 90 Y CA -0.676 57.446 58.100 0.035 0.000 1.140 90 Y CB 1.013 39.543 38.460 0.115 0.000 1.173 90 Y HN 0.533 nan 8.280 nan 0.000 0.486 91 Y N 1.918 122.473 120.300 0.424 0.000 2.387 91 Y HA 0.527 5.076 4.550 -0.001 0.000 0.336 91 Y C 0.330 176.249 175.900 0.031 0.000 1.067 91 Y CA -1.322 56.951 58.100 0.288 0.000 1.114 91 Y CB 1.102 39.802 38.460 0.399 0.000 1.208 91 Y HN 0.668 nan 8.280 nan 0.000 0.458 92 c N 0.720 119.194 118.600 -0.210 0.000 2.365 92 c HA 1.006 5.575 4.570 -0.002 0.000 0.349 92 c C 0.024 173.840 174.090 -0.456 0.000 1.191 92 c CA -0.769 55.109 56.329 -0.751 0.000 2.114 92 c CB 0.242 41.997 42.510 -1.258 0.000 2.367 92 c HN 1.014 nan 8.230 nan 0.000 0.530 93 A N 2.413 124.894 122.820 -0.566 0.000 2.515 93 A HA 0.899 5.218 4.320 -0.002 0.000 0.298 93 A C -0.473 176.881 177.584 -0.384 0.000 1.059 93 A CA -0.871 50.815 52.037 -0.585 0.000 0.698 93 A CB 1.166 19.476 19.000 -1.150 0.000 1.289 93 A HN 1.143 nan 8.150 nan 0.000 0.404 94 R N 0.776 121.107 120.500 -0.280 0.000 2.643 94 R HA 0.893 5.232 4.340 -0.002 0.000 0.272 94 R C 0.279 176.473 176.300 -0.176 0.000 0.995 94 R CA 0.153 56.137 56.100 -0.193 0.000 1.032 94 R CB 1.563 31.734 30.300 -0.215 0.000 1.126 94 R HN 1.619 nan 8.270 nan 0.000 0.505 95 G N 0.510 109.290 108.800 -0.032 0.000 2.341 95 G HA2 0.199 4.158 3.960 -0.002 0.000 0.299 95 G HA3 0.199 4.158 3.960 -0.002 0.000 0.299 95 G C -1.541 173.436 174.900 0.127 0.000 1.274 95 G CA -0.975 44.155 45.100 0.049 0.000 0.853 95 G HN 0.600 nan 8.290 nan 0.000 0.493 96 E N -0.428 119.798 120.200 0.043 0.000 2.318 96 E HA 0.482 4.831 4.350 -0.002 0.000 0.265 96 E C -0.070 176.451 176.600 -0.132 0.000 1.069 96 E CA -0.601 55.771 56.400 -0.048 0.000 0.893 96 E CB 1.809 31.475 29.700 -0.056 0.000 1.076 96 E HN 0.311 nan 8.360 nan 0.000 0.414 97 L N 3.302 124.372 121.223 -0.255 0.000 2.453 97 L HA 0.076 4.415 4.340 -0.002 0.000 0.272 97 L C -1.585 175.009 176.870 -0.460 0.000 1.182 97 L CA -1.315 53.236 54.840 -0.480 0.000 0.858 97 L CB 0.220 41.736 42.059 -0.905 0.000 1.120 97 L HN 0.355 nan 8.230 nan 0.000 0.474 98 P HA -0.033 nan 4.420 nan 0.000 0.237 98 P C -0.118 177.244 177.300 0.104 0.000 1.723 98 P CA 0.117 63.162 63.100 -0.093 0.000 0.882 98 P CB -0.093 31.572 31.700 -0.059 0.000 1.810 99 Y N 0.035 120.322 120.300 -0.020 0.000 2.490 99 Y HA 0.293 4.842 4.550 -0.002 0.000 0.281 99 Y C 1.405 177.291 175.900 -0.023 0.000 1.174 99 Y CA -0.563 57.522 58.100 -0.024 0.000 1.295 99 Y CB -0.157 38.288 38.460 -0.024 0.000 1.062 99 Y HN 0.130 nan 8.280 nan 0.000 0.522 100 M N 0.892 120.460 119.600 -0.054 0.000 3.243 100 M HA -0.128 4.351 4.480 -0.002 0.000 0.216 100 M C -0.297 176.043 176.300 0.067 0.000 0.975 100 M CA 0.278 55.496 55.300 -0.137 0.000 0.892 100 M CB -0.906 31.555 32.600 -0.233 0.000 2.501 100 M HN 0.212 nan 8.290 nan 0.000 0.593 101 D N -0.314 120.090 120.400 0.008 0.000 2.346 101 D HA 0.219 4.858 4.640 -0.002 0.000 0.206 101 D C 0.347 176.681 176.300 0.056 0.000 1.001 101 D CA 0.578 54.609 54.000 0.052 0.000 0.871 101 D CB 0.691 41.487 40.800 -0.006 0.000 0.943 101 D HN 0.322 nan 8.370 nan 0.000 0.518 102 V N 1.007 120.920 119.914 -0.002 0.000 2.569 102 V HA 0.341 4.460 4.120 -0.002 0.000 0.301 102 V C -1.317 174.823 176.094 0.076 0.000 1.044 102 V CA -0.963 61.356 62.300 0.031 0.000 0.874 102 V CB 1.604 33.330 31.823 -0.163 0.000 1.002 102 V HN 0.010 nan 8.190 nan 0.000 0.424 103 W N 2.221 123.467 121.300 -0.089 0.000 2.639 103 W HA 0.780 5.439 4.660 -0.002 0.000 0.347 103 W C 0.793 177.302 176.519 -0.017 0.000 1.067 103 W CA -0.468 56.839 57.345 -0.062 0.000 1.218 103 W CB 1.449 30.852 29.460 -0.096 0.000 1.393 103 W HN 0.749 nan 8.180 nan 0.000 0.557 104 G N 0.135 109.084 108.800 0.249 0.000 2.535 104 G HA2 0.129 4.088 3.960 -0.002 0.000 0.282 104 G HA3 0.129 4.088 3.960 -0.002 0.000 0.282 104 G C 0.311 175.403 174.900 0.319 0.000 1.350 104 G CA -0.351 44.871 45.100 0.203 0.000 1.039 104 G HN 0.585 nan 8.290 nan 0.000 0.509 105 Q N -1.248 118.694 119.800 0.237 0.000 2.245 105 Q HA 0.302 4.641 4.340 -0.002 0.000 0.201 105 Q C 1.023 177.190 176.000 0.277 0.000 0.955 105 Q CA 0.915 56.854 55.803 0.226 0.000 0.870 105 Q CB -0.086 28.727 28.738 0.125 0.000 0.945 105 Q HN 1.212 nan 8.270 nan 0.000 0.461 106 G N -0.260 108.659 108.800 0.198 0.000 2.697 106 G HA2 -0.144 3.814 3.960 -0.002 0.000 0.686 106 G HA3 -0.144 3.814 3.960 -0.002 0.000 0.686 106 G C -0.843 174.043 174.900 -0.025 0.000 1.179 106 G CA -0.237 44.791 45.100 -0.120 0.000 0.765 106 G HN 0.106 nan 8.290 nan 0.000 0.649 107 T N 0.775 115.322 114.554 -0.013 0.000 2.921 107 T HA 0.570 4.919 4.350 -0.002 0.000 0.297 107 T C -0.544 174.184 174.700 0.048 0.000 1.013 107 T CA -0.431 61.691 62.100 0.035 0.000 0.990 107 T CB 1.212 70.125 68.868 0.075 0.000 1.023 107 T HN 1.517 nan 8.240 nan 0.000 0.447 108 L N 6.599 127.836 121.223 0.024 0.000 2.265 108 L HA 0.711 5.049 4.340 -0.002 0.000 0.288 108 L C -0.922 175.975 176.870 0.044 0.000 1.058 108 L CA -0.070 54.796 54.840 0.044 0.000 0.809 108 L CB 0.890 42.954 42.059 0.009 0.000 1.179 108 L HN 0.445 nan 8.230 nan 0.000 0.429 109 V N 4.424 124.403 119.914 0.108 0.000 2.384 109 V HA 0.505 4.624 4.120 -0.002 0.000 0.287 109 V C -0.018 176.137 176.094 0.102 0.000 1.020 109 V CA -0.448 61.882 62.300 0.051 0.000 0.850 109 V CB 1.608 33.410 31.823 -0.035 0.000 0.987 109 V HN 0.854 nan 8.190 nan 0.000 0.436 110 T N 4.522 119.118 114.554 0.070 0.000 2.786 110 T HA 0.534 4.883 4.350 -0.002 0.000 0.283 110 T C -0.376 174.404 174.700 0.132 0.000 0.992 110 T CA -0.409 61.762 62.100 0.117 0.000 0.954 110 T CB 1.530 70.453 68.868 0.091 0.000 0.934 110 T HN 0.321 nan 8.240 nan 0.000 0.440 111 V N 3.142 123.148 119.914 0.154 0.000 2.334 111 V HA 0.775 4.894 4.120 -0.002 0.000 0.281 111 V C 0.059 176.248 176.094 0.158 0.000 1.016 111 V CA -0.431 61.948 62.300 0.133 0.000 0.832 111 V CB 1.105 32.992 31.823 0.107 0.000 0.999 111 V HN 0.931 nan 8.190 nan 0.000 0.439 112 S N 2.738 118.537 115.700 0.165 0.000 2.547 112 S HA 0.381 4.850 4.470 -0.002 0.000 0.270 112 S C 0.613 175.239 174.600 0.043 0.000 1.150 112 S CA -0.277 57.995 58.200 0.119 0.000 0.850 112 S CB 2.316 65.663 63.200 0.246 0.000 1.118 112 S HN 0.556 nan 8.310 nan 0.000 0.461 113 S N 1.539 117.211 115.700 -0.048 0.000 2.562 113 S HA 0.302 4.771 4.470 -0.002 0.000 0.221 113 S C 0.812 175.327 174.600 -0.142 0.000 0.975 113 S CA 0.416 58.575 58.200 -0.068 0.000 0.918 113 S CB -0.181 62.978 63.200 -0.068 0.000 0.772 113 S HN 0.903 nan 8.310 nan 0.000 0.531 114 A N 1.772 124.395 122.820 -0.329 0.000 2.425 114 A HA 0.554 4.873 4.320 -0.002 0.000 0.249 114 A C 0.448 177.885 177.584 -0.246 0.000 1.084 114 A CA -0.343 51.373 52.037 -0.535 0.000 0.781 114 A CB 0.312 18.535 19.000 -1.294 0.000 1.019 114 A HN 0.283 nan 8.150 nan 0.000 0.490 115 S N 0.476 116.128 115.700 -0.079 0.000 2.646 115 S HA 0.419 4.888 4.470 -0.002 0.000 0.276 115 S C 0.274 175.054 174.600 0.299 0.000 1.222 115 S CA -0.503 57.769 58.200 0.120 0.000 1.014 115 S CB 1.034 64.274 63.200 0.067 0.000 0.991 115 S HN 0.735 nan 8.310 nan 0.000 0.533 116 T N 3.144 117.889 114.554 0.318 0.000 2.829 116 T HA 0.182 4.531 4.350 -0.002 0.000 0.293 116 T C 0.016 174.883 174.700 0.278 0.000 0.970 116 T CA 0.323 62.630 62.100 0.345 0.000 1.168 116 T CB -0.230 68.769 68.868 0.217 0.000 0.911 116 T HN 0.431 nan 8.240 nan 0.000 0.535 117 K N 1.992 122.588 120.400 0.326 0.000 2.468 117 K HA 0.577 4.896 4.320 -0.002 0.000 0.252 117 K C 0.071 176.764 176.600 0.155 0.000 0.932 117 K CA -0.767 55.645 56.287 0.210 0.000 0.794 117 K CB 1.825 34.423 32.500 0.163 0.000 1.241 117 K HN 0.704 nan 8.250 nan 0.000 0.428 118 G N 3.198 112.059 108.800 0.102 0.000 2.476 118 G HA2 0.377 4.336 3.960 -0.002 0.000 0.269 118 G HA3 0.377 4.336 3.960 -0.002 0.000 0.269 118 G C -2.458 172.431 174.900 -0.018 0.000 1.195 118 G CA -1.139 43.968 45.100 0.011 0.000 0.843 118 G HN 0.410 nan 8.290 nan 0.000 0.545 119 P HA 0.193 nan 4.420 nan 0.000 0.274 119 P C -0.335 176.923 177.300 -0.070 0.000 1.231 119 P CA -0.276 62.821 63.100 -0.005 0.000 0.790 119 P CB 1.220 32.886 31.700 -0.058 0.000 0.951 120 S N 0.541 116.184 115.700 -0.096 0.000 2.525 120 S HA 0.391 4.860 4.470 -0.002 0.000 0.278 120 S C -0.010 174.281 174.600 -0.516 0.000 1.234 120 S CA -0.622 57.382 58.200 -0.326 0.000 1.058 120 S CB 0.803 63.817 63.200 -0.310 0.000 0.983 120 S HN 0.227 nan 8.310 nan 0.000 0.495 121 V N 4.185 123.714 119.914 -0.641 0.000 2.407 121 V HA 0.505 4.624 4.120 -0.002 0.000 0.291 121 V C -1.181 174.591 176.094 -0.536 0.000 1.018 121 V CA -0.533 61.500 62.300 -0.445 0.000 0.842 121 V CB 0.460 32.143 31.823 -0.234 0.000 0.996 121 V HN 0.749 nan 8.190 nan 0.000 0.426 122 F N 6.058 126.031 119.950 0.039 0.000 2.522 122 F HA 0.667 5.192 4.527 -0.003 0.000 0.324 122 F C -2.137 173.701 175.800 0.064 0.000 1.077 122 F CA -2.916 55.112 58.000 0.046 0.000 0.944 122 F CB 1.854 40.882 39.000 0.047 0.000 1.175 122 F HN 0.270 nan 8.300 nan 0.000 0.468 123 P HA 0.231 nan 4.420 nan 0.000 0.280 123 P C -0.879 176.534 177.300 0.188 0.000 1.244 123 P CA -0.139 63.081 63.100 0.200 0.000 0.784 123 P CB 1.169 32.969 31.700 0.166 0.000 0.913 124 L N 2.515 123.850 121.223 0.187 0.000 2.353 124 L HA 0.414 4.753 4.340 -0.002 0.000 0.269 124 L C 0.943 177.887 176.870 0.123 0.000 1.085 124 L CA -0.805 54.121 54.840 0.144 0.000 0.938 124 L CB 0.416 42.566 42.059 0.153 0.000 1.312 124 L HN 0.375 nan 8.230 nan 0.000 0.429 125 A N 4.913 127.794 122.820 0.102 0.000 2.462 125 A HA 0.464 4.783 4.320 -0.002 0.000 0.243 125 A C -2.095 175.523 177.584 0.057 0.000 1.076 125 A CA -0.878 51.211 52.037 0.087 0.000 0.773 125 A CB -0.346 18.700 19.000 0.077 0.000 1.010 125 A HN 0.384 nan 8.150 nan 0.000 0.493 126 P HA 0.218 nan 4.420 nan 0.000 0.276 126 P C -0.201 177.115 177.300 0.026 0.000 1.235 126 P CA 0.137 63.249 63.100 0.020 0.000 0.772 126 P CB 1.360 33.064 31.700 0.007 0.000 0.871 127 S N 1.538 117.249 115.700 0.018 0.000 2.801 127 S HA 0.595 5.064 4.470 -0.002 0.000 0.312 127 S C 0.198 174.806 174.600 0.013 0.000 1.112 127 S CA -0.514 57.697 58.200 0.018 0.000 0.943 127 S CB 0.831 64.041 63.200 0.017 0.000 1.269 127 S HN 0.422 nan 8.310 nan 0.000 0.558 134 G N 0.614 109.412 108.800 -0.003 0.000 2.490 134 G HA2 -0.062 3.897 3.960 -0.002 0.000 0.214 134 G HA3 -0.062 3.897 3.960 -0.002 0.000 0.214 134 G C 0.419 175.314 174.900 -0.010 0.000 1.151 134 G CA 0.776 45.873 45.100 -0.004 0.000 0.684 134 G HN 1.605 nan 8.290 nan 0.000 0.518 135 T N 1.041 115.586 114.554 -0.015 0.000 2.861 135 T HA 0.772 5.121 4.350 -0.002 0.000 0.287 135 T C -0.224 174.456 174.700 -0.033 0.000 1.003 135 T CA 0.549 62.632 62.100 -0.028 0.000 0.977 135 T CB 1.801 70.651 68.868 -0.028 0.000 0.996 135 T HN 1.483 nan 8.240 nan 0.000 0.448 136 A N 1.910 124.697 122.820 -0.054 0.000 2.355 136 A HA 0.924 5.243 4.320 -0.002 0.000 0.324 136 A C -0.439 177.083 177.584 -0.103 0.000 1.117 136 A CA -0.844 51.156 52.037 -0.062 0.000 0.785 136 A CB 1.152 20.120 19.000 -0.053 0.000 1.254 136 A HN 1.027 nan 8.150 nan 0.000 0.453 137 A N 2.240 125.012 122.820 -0.080 0.000 2.317 137 A HA 0.754 5.073 4.320 -0.002 0.000 0.327 137 A C -0.418 177.109 177.584 -0.095 0.000 1.178 137 A CA -0.434 51.545 52.037 -0.096 0.000 0.817 137 A CB 0.503 19.482 19.000 -0.034 0.000 1.189 137 A HN 1.694 nan 8.150 nan 0.000 0.489 138 L N -0.352 120.776 121.223 -0.158 0.000 2.403 138 L HA 1.083 5.422 4.340 -0.002 0.000 0.253 138 L C -0.075 176.751 176.870 -0.074 0.000 1.045 138 L CA -0.131 54.651 54.840 -0.096 0.000 0.845 138 L CB 0.723 42.711 42.059 -0.118 0.000 1.447 138 L HN 1.323 nan 8.230 nan 0.000 0.411 139 G N -1.037 107.850 108.800 0.145 0.000 2.428 139 G HA2 0.516 4.475 3.960 -0.002 0.000 0.304 139 G HA3 0.516 4.475 3.960 -0.002 0.000 0.304 139 G C -2.100 173.085 174.900 0.474 0.000 1.303 139 G CA -0.298 45.042 45.100 0.399 0.000 0.825 139 G HN 0.822 nan 8.290 nan 0.000 0.484 140 c N -0.371 118.488 118.600 0.432 0.000 2.482 140 c HA 0.708 5.277 4.570 -0.002 0.000 0.317 140 c C -0.456 173.762 174.090 0.213 0.000 1.197 140 c CA -0.559 55.910 56.329 0.234 0.000 1.432 140 c CB 0.687 43.224 42.510 0.046 0.000 2.062 140 c HN 0.808 nan 8.230 nan 0.000 0.471 141 L N 4.910 126.258 121.223 0.208 0.000 2.265 141 L HA 0.676 5.015 4.340 -0.002 0.000 0.289 141 L C -0.581 176.408 176.870 0.198 0.000 1.033 141 L CA 0.243 55.217 54.840 0.224 0.000 0.814 141 L CB 1.055 43.270 42.059 0.260 0.000 1.203 141 L HN 0.501 nan 8.230 nan 0.000 0.423 142 V N 5.841 125.863 119.914 0.181 0.000 2.277 142 V HA 0.401 4.520 4.120 -0.002 0.000 0.269 142 V C 0.193 176.441 176.094 0.256 0.000 1.036 142 V CA -0.601 61.790 62.300 0.150 0.000 0.821 142 V CB 0.519 32.403 31.823 0.102 0.000 1.052 142 V HN 0.714 nan 8.190 nan 0.000 0.462 143 K N 2.848 123.382 120.400 0.223 0.000 2.182 143 K HA 0.414 4.733 4.320 -0.002 0.000 0.262 143 K C -0.529 176.188 176.600 0.194 0.000 0.957 143 K CA -0.510 55.918 56.287 0.235 0.000 0.842 143 K CB 0.874 33.567 32.500 0.322 0.000 1.099 143 K HN 0.648 nan 8.250 nan 0.000 0.438 144 D N 2.086 122.553 120.400 0.112 0.000 2.737 144 D HA -0.208 4.431 4.640 -0.002 0.000 0.243 144 D C -1.157 175.201 176.300 0.098 0.000 1.109 144 D CA 1.074 55.108 54.000 0.056 0.000 0.702 144 D CB -1.482 39.365 40.800 0.077 0.000 1.068 144 D HN 0.494 nan 8.370 nan 0.000 0.432 145 Y N -1.521 118.819 120.300 0.066 0.000 2.528 145 Y HA 0.788 5.337 4.550 -0.002 0.000 0.335 145 Y C -0.834 175.207 175.900 0.236 0.000 1.093 145 Y CA -1.554 56.535 58.100 -0.018 0.000 1.134 145 Y CB 1.532 39.814 38.460 -0.296 0.000 1.253 145 Y HN -0.027 nan 8.280 nan 0.000 0.478 146 F N 4.013 124.089 119.950 0.210 0.000 2.628 146 F HA 0.614 5.141 4.527 -0.000 0.000 0.309 146 F C -2.770 173.294 175.800 0.440 0.000 1.108 146 F CA -2.183 56.012 58.000 0.324 0.000 0.971 146 F CB 2.485 41.591 39.000 0.177 0.000 1.279 146 F HN 0.438 nan 8.300 nan 0.000 0.441 147 P HA 0.200 nan 4.420 nan 0.000 0.328 147 P C -0.933 176.342 177.300 -0.042 0.000 1.305 147 P CA -0.183 62.464 63.100 -0.754 0.000 0.745 147 P CB 0.870 31.997 31.700 -0.954 0.000 1.462 148 E N -0.098 119.927 120.200 -0.292 0.000 2.392 148 E HA 0.233 4.582 4.350 -0.002 0.000 0.256 148 E C -1.817 174.720 176.600 -0.106 0.000 1.145 148 E CA -0.920 55.369 56.400 -0.186 0.000 0.929 148 E CB -0.507 28.963 29.700 -0.384 0.000 0.998 148 E HN 0.407 nan 8.360 nan 0.000 0.442 149 P HA 0.343 nan 4.420 nan 0.000 0.287 149 P C -0.880 176.389 177.300 -0.052 0.000 1.292 149 P CA -0.658 62.410 63.100 -0.054 0.000 0.879 149 P CB 1.119 32.782 31.700 -0.063 0.000 1.214 150 V N 0.219 120.059 119.914 -0.123 0.000 2.769 150 V HA 0.592 4.711 4.120 -0.002 0.000 0.312 150 V C 0.108 176.124 176.094 -0.129 0.000 1.061 150 V CA -0.352 61.816 62.300 -0.221 0.000 0.931 150 V CB 2.052 33.515 31.823 -0.601 0.000 1.010 150 V HN 0.857 nan 8.190 nan 0.000 0.433 151 T N 1.155 115.640 114.554 -0.116 0.000 2.856 151 T HA 0.842 5.191 4.350 -0.002 0.000 0.283 151 T C -0.968 173.673 174.700 -0.098 0.000 1.008 151 T CA -0.720 61.331 62.100 -0.082 0.000 0.997 151 T CB 1.742 70.570 68.868 -0.066 0.000 0.992 151 T HN 0.365 nan 8.240 nan 0.000 0.454 152 V N 2.644 122.511 119.914 -0.079 0.000 2.638 152 V HA 0.748 4.867 4.120 -0.002 0.000 0.306 152 V C -0.038 175.995 176.094 -0.102 0.000 1.052 152 V CA -0.805 61.421 62.300 -0.122 0.000 0.885 152 V CB 1.788 33.550 31.823 -0.103 0.000 0.999 152 V HN 1.288 nan 8.190 nan 0.000 0.424 153 S N 2.338 117.938 115.700 -0.167 0.000 2.671 153 S HA 0.822 5.291 4.470 -0.002 0.000 0.299 153 S C -1.605 172.847 174.600 -0.248 0.000 1.116 153 S CA -0.840 57.306 58.200 -0.090 0.000 0.912 153 S CB 1.859 65.040 63.200 -0.032 0.000 1.130 153 S HN 0.527 nan 8.310 nan 0.000 0.501 154 W N 0.955 122.259 121.300 0.007 0.000 2.529 154 W HA 0.518 5.177 4.660 -0.002 0.000 0.321 154 W C -0.126 176.416 176.519 0.039 0.000 1.047 154 W CA -0.204 57.160 57.345 0.032 0.000 1.216 154 W CB 0.730 30.210 29.460 0.034 0.000 1.357 154 W HN 0.817 nan 8.180 nan 0.000 0.489 155 N N 2.017 120.858 118.700 0.235 0.000 2.716 155 N HA -0.253 4.486 4.740 -0.002 0.000 0.250 155 N C 0.247 175.806 175.510 0.083 0.000 1.033 155 N CA 1.684 54.823 53.050 0.150 0.000 0.727 155 N CB -1.698 36.898 38.487 0.181 0.000 0.950 155 N HN 0.532 nan 8.380 nan 0.000 0.541 156 S N -3.296 112.427 115.700 0.039 0.000 3.476 156 S HA -0.155 4.314 4.470 -0.002 0.000 0.309 156 S C 1.323 175.938 174.600 0.025 0.000 1.222 156 S CA 1.790 59.997 58.200 0.013 0.000 0.922 156 S CB -1.482 61.722 63.200 0.006 0.000 1.023 156 S HN 1.696 nan 8.310 nan 0.000 0.591 157 G N -0.656 108.177 108.800 0.054 0.000 2.195 157 G HA2 -0.049 3.910 3.960 -0.002 0.000 0.224 157 G HA3 -0.049 3.910 3.960 -0.002 0.000 0.224 157 G C 0.806 175.742 174.900 0.060 0.000 0.990 157 G CA 0.897 46.029 45.100 0.054 0.000 0.639 157 G HN 1.584 nan 8.290 nan 0.000 0.514 158 A N -0.696 122.165 122.820 0.069 0.000 1.968 158 A HA 0.564 4.883 4.320 -0.002 0.000 0.217 158 A C 1.249 178.877 177.584 0.073 0.000 1.169 158 A CA 1.628 53.700 52.037 0.059 0.000 0.638 158 A CB 0.004 19.036 19.000 0.053 0.000 0.812 158 A HN 1.213 nan 8.150 nan 0.000 0.446 159 L N 1.501 122.795 121.223 0.118 0.000 2.259 159 L HA 0.389 4.728 4.340 -0.002 0.000 0.288 159 L C 1.046 177.969 176.870 0.088 0.000 1.051 159 L CA 0.931 55.838 54.840 0.111 0.000 0.824 159 L CB 0.964 43.131 42.059 0.180 0.000 1.206 159 L HN 0.333 nan 8.230 nan 0.000 0.429 160 T N -1.033 113.538 114.554 0.027 0.000 2.964 160 T HA 0.133 4.482 4.350 -0.002 0.000 0.249 160 T C 0.862 175.522 174.700 -0.065 0.000 1.000 160 T CA 0.394 62.494 62.100 -0.001 0.000 0.992 160 T CB -0.098 68.775 68.868 0.008 0.000 1.087 160 T HN 0.473 nan 8.240 nan 0.000 0.489 161 S N 1.125 116.785 115.700 -0.066 0.000 2.515 161 S HA 0.432 4.901 4.470 -0.002 0.000 0.285 161 S C 1.604 176.103 174.600 -0.168 0.000 1.265 161 S CA 0.653 58.797 58.200 -0.093 0.000 1.079 161 S CB -0.627 62.537 63.200 -0.059 0.000 0.877 161 S HN 1.421 nan 8.310 nan 0.000 0.493 162 G N 3.074 111.742 108.800 -0.219 0.000 2.159 162 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.256 162 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.256 162 G C 0.098 174.665 174.900 -0.555 0.000 0.977 162 G CA 0.100 45.005 45.100 -0.326 0.000 0.652 162 G HN 1.020 nan 8.290 nan 0.000 0.531 163 V N 2.641 122.258 119.914 -0.495 0.000 2.530 163 V HA 0.524 4.643 4.120 -0.002 0.000 0.282 163 V C 0.168 175.907 176.094 -0.592 0.000 1.048 163 V CA -0.388 61.645 62.300 -0.446 0.000 0.997 163 V CB 1.219 32.946 31.823 -0.160 0.000 0.987 163 V HN 0.370 nan 8.190 nan 0.000 0.477 164 H N 2.181 121.176 119.070 -0.125 0.000 2.744 164 H HA 0.425 4.979 4.556 -0.002 0.000 0.339 164 H C -0.483 174.690 175.328 -0.259 0.000 1.004 164 H CA -0.538 55.352 56.048 -0.264 0.000 1.257 164 H CB 1.961 31.460 29.762 -0.438 0.000 1.552 164 H HN 0.532 nan 8.280 nan 0.000 0.522 165 T N 4.599 119.090 114.554 -0.105 0.000 2.770 165 T HA 0.336 4.685 4.350 -0.002 0.000 0.283 165 T C 0.255 174.898 174.700 -0.095 0.000 0.988 165 T CA -0.511 61.585 62.100 -0.007 0.000 0.957 165 T CB 0.301 69.209 68.868 0.068 0.000 0.930 165 T HN 0.178 nan 8.240 nan 0.000 0.443 166 F N 3.928 123.957 119.950 0.132 0.000 2.389 166 F HA 0.386 4.912 4.527 -0.002 0.000 0.337 166 F C -1.571 174.289 175.800 0.100 0.000 1.112 166 F CA -2.249 55.814 58.000 0.105 0.000 1.192 166 F CB 0.297 39.357 39.000 0.100 0.000 1.185 166 F HN 0.334 nan 8.300 nan 0.000 0.552 167 P HA 0.128 nan 4.420 nan 0.000 0.268 167 P C -0.840 176.590 177.300 0.217 0.000 1.205 167 P CA -0.356 62.859 63.100 0.192 0.000 0.771 167 P CB 0.382 32.176 31.700 0.156 0.000 0.858 168 A N 2.772 125.712 122.820 0.200 0.000 2.425 168 A HA 0.414 4.733 4.320 -0.002 0.000 0.242 168 A C 0.305 178.024 177.584 0.226 0.000 1.077 168 A CA -0.219 51.959 52.037 0.235 0.000 0.781 168 A CB -0.160 18.989 19.000 0.248 0.000 1.020 168 A HN 0.492 nan 8.150 nan 0.000 0.494 169 V N 0.721 120.761 119.914 0.210 0.000 2.581 169 V HA 0.699 4.818 4.120 -0.002 0.000 0.303 169 V C -0.263 175.924 176.094 0.155 0.000 1.041 169 V CA -1.096 61.303 62.300 0.165 0.000 0.907 169 V CB 1.309 33.184 31.823 0.086 0.000 0.994 169 V HN 0.891 nan 8.190 nan 0.000 0.442 170 L N 4.229 125.497 121.223 0.074 0.000 2.319 170 L HA 0.477 4.816 4.340 -0.002 0.000 0.280 170 L C 0.326 177.117 176.870 -0.132 0.000 1.099 170 L CA 0.607 55.339 54.840 -0.180 0.000 0.828 170 L CB 0.669 42.608 42.059 -0.199 0.000 1.150 170 L HN 0.928 nan 8.230 nan 0.000 0.442 171 Q N 1.798 121.493 119.800 -0.175 0.000 2.185 171 Q HA 0.271 4.609 4.340 -0.002 0.000 0.225 171 Q C 1.162 177.090 176.000 -0.120 0.000 0.983 171 Q CA 0.186 55.921 55.803 -0.112 0.000 0.950 171 Q CB 1.014 29.696 28.738 -0.094 0.000 1.176 171 Q HN 0.800 nan 8.270 nan 0.000 0.510 172 S N -0.831 114.818 115.700 -0.085 0.000 2.447 172 S HA -0.144 4.325 4.470 -0.002 0.000 0.233 172 S C 1.732 176.274 174.600 -0.096 0.000 1.006 172 S CA 1.155 59.307 58.200 -0.079 0.000 0.957 172 S CB -0.314 62.852 63.200 -0.055 0.000 0.773 172 S HN 0.634 nan 8.310 nan 0.000 0.507 173 S N 0.660 116.296 115.700 -0.108 0.000 2.515 173 S HA 0.322 4.791 4.470 -0.002 0.000 0.231 173 S C 1.754 176.244 174.600 -0.184 0.000 0.987 173 S CA 0.652 58.779 58.200 -0.123 0.000 0.936 173 S CB -0.976 62.161 63.200 -0.104 0.000 0.766 173 S HN 1.540 nan 8.310 nan 0.000 0.528 174 G N 0.149 108.816 108.800 -0.222 0.000 2.159 174 G HA2 -0.187 3.771 3.960 -0.002 0.000 0.256 174 G HA3 -0.187 3.771 3.960 -0.002 0.000 0.256 174 G C -0.232 174.414 174.900 -0.422 0.000 0.977 174 G CA 0.290 45.197 45.100 -0.321 0.000 0.652 174 G HN 0.448 nan 8.290 nan 0.000 0.531 175 L N -0.202 120.837 121.223 -0.307 0.000 2.344 175 L HA 0.757 5.096 4.340 -0.002 0.000 0.272 175 L C 0.551 177.234 176.870 -0.311 0.000 1.035 175 L CA -1.847 52.862 54.840 -0.217 0.000 0.807 175 L CB 0.678 42.670 42.059 -0.112 0.000 1.237 175 L HN 0.142 nan 8.230 nan 0.000 0.442 176 Y N -0.161 119.970 120.300 -0.283 0.000 2.392 176 Y HA 0.620 5.169 4.550 -0.001 0.000 0.323 176 Y C 0.594 176.188 175.900 -0.509 0.000 1.291 176 Y CA -0.173 57.650 58.100 -0.462 0.000 1.345 176 Y CB 1.746 39.753 38.460 -0.754 0.000 1.320 176 Y HN 0.546 nan 8.280 nan 0.000 0.518 177 S N 1.644 117.318 115.700 -0.043 0.000 2.535 177 S HA 0.745 5.214 4.470 -0.002 0.000 0.272 177 S C -1.931 172.805 174.600 0.227 0.000 1.149 177 S CA -0.692 57.576 58.200 0.114 0.000 0.888 177 S CB 0.544 63.797 63.200 0.088 0.000 1.110 177 S HN 0.669 nan 8.310 nan 0.000 0.463 178 L N 0.955 122.363 121.223 0.308 0.000 2.403 178 L HA 0.989 5.328 4.340 -0.002 0.000 0.253 178 L C -0.649 176.371 176.870 0.249 0.000 1.045 178 L CA -0.545 54.459 54.840 0.273 0.000 0.845 178 L CB 1.442 43.682 42.059 0.302 0.000 1.447 178 L HN 0.469 nan 8.230 nan 0.000 0.411 179 S N -0.148 115.725 115.700 0.288 0.000 2.526 179 S HA 0.783 5.252 4.470 -0.002 0.000 0.293 179 S C -1.056 173.810 174.600 0.444 0.000 1.092 179 S CA -0.550 57.840 58.200 0.316 0.000 0.980 179 S CB 1.698 65.045 63.200 0.246 0.000 1.048 179 S HN 0.830 nan 8.310 nan 0.000 0.483 180 S N 1.939 117.870 115.700 0.385 0.000 2.502 180 S HA 0.785 5.254 4.470 -0.002 0.000 0.304 180 S C -0.682 174.226 174.600 0.514 0.000 1.097 180 S CA -0.581 57.878 58.200 0.431 0.000 1.045 180 S CB 0.602 64.043 63.200 0.402 0.000 1.019 180 S HN 0.730 nan 8.310 nan 0.000 0.481 181 V N 2.414 122.545 119.914 0.361 0.000 3.001 181 V HA 1.002 5.120 4.120 -0.002 0.000 0.314 181 V C -0.744 175.233 176.094 -0.194 0.000 1.099 181 V CA -0.692 61.698 62.300 0.150 0.000 0.989 181 V CB 1.525 33.486 31.823 0.230 0.000 1.040 181 V HN 0.698 nan 8.190 nan 0.000 0.434 182 V N 2.254 121.894 119.914 -0.458 0.000 2.971 182 V HA 0.820 4.939 4.120 -0.002 0.000 0.309 182 V C -0.144 175.691 176.094 -0.433 0.000 1.130 182 V CA 0.490 62.435 62.300 -0.592 0.000 0.964 182 V CB 2.723 33.931 31.823 -1.025 0.000 1.029 182 V HN 1.480 nan 8.190 nan 0.000 0.427 183 T N 3.452 117.810 114.554 -0.327 0.000 2.795 183 T HA 0.816 5.165 4.350 -0.002 0.000 0.282 183 T C -0.419 174.126 174.700 -0.259 0.000 0.980 183 T CA -0.205 61.754 62.100 -0.236 0.000 1.012 183 T CB 1.291 70.085 68.868 -0.124 0.000 0.936 183 T HN 1.548 nan 8.240 nan 0.000 0.457 184 V N -0.769 118.998 119.914 -0.245 0.000 3.160 184 V HA 0.836 4.955 4.120 -0.002 0.000 0.310 184 V C -3.204 172.835 176.094 -0.092 0.000 1.181 184 V CA -3.330 58.851 62.300 -0.199 0.000 1.047 184 V CB 1.453 33.059 31.823 -0.362 0.000 1.068 184 V HN 0.647 nan 8.190 nan 0.000 0.441 185 P HA 0.222 nan 4.420 nan 0.000 0.267 185 P C 0.879 178.187 177.300 0.013 0.000 1.205 185 P CA 0.414 63.514 63.100 -0.001 0.000 0.765 185 P CB 1.000 32.712 31.700 0.021 0.000 0.828 186 S N 1.399 117.101 115.700 0.003 0.000 2.447 186 S HA -0.151 4.318 4.470 -0.002 0.000 0.233 186 S C 1.779 176.394 174.600 0.026 0.000 1.006 186 S CA 1.188 59.395 58.200 0.012 0.000 0.957 186 S CB -1.177 62.024 63.200 0.003 0.000 0.773 186 S HN 0.509 nan 8.310 nan 0.000 0.507 187 S N 2.319 118.034 115.700 0.024 0.000 2.447 187 S HA -0.069 4.400 4.470 -0.002 0.000 0.233 187 S C 1.741 176.362 174.600 0.035 0.000 1.006 187 S CA 0.951 59.165 58.200 0.025 0.000 0.957 187 S CB -0.793 62.418 63.200 0.018 0.000 0.773 187 S HN 0.757 nan 8.310 nan 0.000 0.507 188 S N 0.558 116.290 115.700 0.054 0.000 2.557 188 S HA 0.376 4.844 4.470 -0.002 0.000 0.223 188 S C 1.407 176.064 174.600 0.094 0.000 0.969 188 S CA -0.402 57.837 58.200 0.065 0.000 0.927 188 S CB -0.533 62.715 63.200 0.080 0.000 0.806 188 S HN 0.452 nan 8.310 nan 0.000 0.489 189 L N 1.190 122.474 121.223 0.102 0.000 2.131 189 L HA 0.009 4.348 4.340 -0.002 0.000 0.210 189 L C 2.657 179.581 176.870 0.090 0.000 1.092 189 L CA 1.417 56.336 54.840 0.132 0.000 0.759 189 L CB -0.806 41.308 42.059 0.093 0.000 0.903 189 L HN 0.582 nan 8.230 nan 0.000 0.435 190 G N -1.327 107.505 108.800 0.053 0.000 2.623 190 G HA2 -0.132 3.827 3.960 -0.002 0.000 0.214 190 G HA3 -0.132 3.827 3.960 -0.002 0.000 0.214 190 G C 1.182 176.091 174.900 0.014 0.000 1.138 190 G CA 0.989 46.110 45.100 0.034 0.000 0.794 190 G HN 0.431 nan 8.290 nan 0.000 0.535 191 T N -3.141 111.415 114.554 0.004 0.000 3.339 191 T HA 0.479 4.828 4.350 -0.002 0.000 0.292 191 T C -0.232 174.433 174.700 -0.058 0.000 1.012 191 T CA -0.497 61.591 62.100 -0.019 0.000 0.937 191 T CB 0.761 69.624 68.868 -0.009 0.000 1.164 191 T HN 0.107 nan 8.240 nan 0.000 0.509 192 Q N 2.123 121.860 119.800 -0.105 0.000 2.268 192 Q HA 0.492 4.830 4.340 -0.002 0.000 0.266 192 Q C -0.770 174.959 176.000 -0.451 0.000 1.006 192 Q CA -0.307 55.333 55.803 -0.272 0.000 0.824 192 Q CB 2.039 30.606 28.738 -0.285 0.000 1.306 192 Q HN 0.415 nan 8.270 nan 0.000 0.424 193 T N 1.168 115.468 114.554 -0.422 0.000 2.845 193 T HA 0.670 5.019 4.350 -0.002 0.000 0.288 193 T C -0.808 173.631 174.700 -0.435 0.000 0.980 193 T CA -0.216 61.701 62.100 -0.305 0.000 1.071 193 T CB 0.458 69.257 68.868 -0.115 0.000 0.941 193 T HN 0.406 nan 8.240 nan 0.000 0.487 194 Y N 2.396 122.775 120.300 0.132 0.000 2.326 194 Y HA 0.601 5.150 4.550 -0.002 0.000 0.331 194 Y C -0.043 176.040 175.900 0.304 0.000 0.962 194 Y CA -1.583 56.663 58.100 0.244 0.000 1.167 194 Y CB 1.377 39.964 38.460 0.212 0.000 1.148 194 Y HN 0.629 nan 8.280 nan 0.000 0.463 195 I N 3.938 124.751 120.570 0.404 0.000 2.418 195 I HA 0.355 4.524 4.170 -0.002 0.000 0.287 195 I C -0.532 175.496 176.117 -0.149 0.000 1.008 195 I CA -0.949 60.428 61.300 0.128 0.000 1.104 195 I CB 1.289 39.316 38.000 0.044 0.000 1.264 195 I HN 0.651 nan 8.210 nan 0.000 0.438 196 c N 3.179 121.442 118.600 -0.563 0.000 2.347 196 c HA 0.562 5.131 4.570 -0.002 0.000 0.353 196 c C -0.113 173.684 174.090 -0.489 0.000 1.273 196 c CA -0.769 54.952 56.329 -1.012 0.000 1.861 196 c CB -0.821 40.877 42.510 -1.355 0.000 2.420 196 c HN 0.793 nan 8.230 nan 0.000 0.542 197 N N 2.368 120.823 118.700 -0.409 0.000 2.469 197 N HA 0.546 5.285 4.740 -0.002 0.000 0.253 197 N C -1.046 174.333 175.510 -0.219 0.000 0.970 197 N CA -0.482 52.425 53.050 -0.237 0.000 0.940 197 N CB 1.689 40.082 38.487 -0.158 0.000 1.128 197 N HN 0.628 nan 8.380 nan 0.000 0.503 198 V N 2.209 122.013 119.914 -0.184 0.000 2.357 198 V HA 0.333 4.452 4.120 -0.002 0.000 0.284 198 V C -0.254 175.766 176.094 -0.124 0.000 1.018 198 V CA -0.789 61.412 62.300 -0.165 0.000 0.841 198 V CB 0.897 32.616 31.823 -0.173 0.000 0.991 198 V HN 0.711 nan 8.190 nan 0.000 0.437 199 N N 2.216 120.849 118.700 -0.111 0.000 2.372 199 N HA 0.389 5.127 4.740 -0.002 0.000 0.291 199 N C -0.907 174.569 175.510 -0.057 0.000 1.024 199 N CA -0.580 52.424 53.050 -0.077 0.000 0.873 199 N CB 0.887 39.329 38.487 -0.075 0.000 1.206 199 N HN 0.830 nan 8.380 nan 0.000 0.486 200 H N 3.777 122.756 119.070 -0.152 0.000 2.786 200 H HA 0.192 4.747 4.556 -0.002 0.000 0.284 200 H C -0.058 175.210 175.328 -0.100 0.000 1.104 200 H CA -0.598 55.352 56.048 -0.164 0.000 1.339 200 H CB 0.742 30.398 29.762 -0.177 0.000 1.427 200 H HN 0.515 nan 8.280 nan 0.000 0.497 201 K N 3.363 123.571 120.400 -0.320 0.000 2.217 201 K HA 0.031 4.350 4.320 -0.002 0.000 0.202 201 K C -1.082 175.324 176.600 -0.324 0.000 1.051 201 K CA 0.129 56.261 56.287 -0.258 0.000 0.952 201 K CB -0.733 31.666 32.500 -0.167 0.000 0.736 201 K HN 0.544 nan 8.250 nan 0.000 0.453 202 P HA -0.108 nan 4.420 nan 0.000 0.216 202 P C 0.920 178.062 177.300 -0.264 0.000 1.150 202 P CA 1.422 64.290 63.100 -0.387 0.000 0.837 202 P CB 0.067 31.503 31.700 -0.441 0.000 0.786 203 S N -3.009 112.495 115.700 -0.328 0.000 2.602 203 S HA 0.215 4.684 4.470 -0.002 0.000 0.240 203 S C 0.564 175.150 174.600 -0.023 0.000 0.992 203 S CA -0.372 57.809 58.200 -0.032 0.000 0.971 203 S CB -1.091 62.230 63.200 0.202 0.000 0.855 203 S HN -0.034 nan 8.310 nan 0.000 0.481 204 N N 1.477 120.120 118.700 -0.096 0.000 2.714 204 N HA -0.170 4.569 4.740 -0.002 0.000 0.252 204 N C -0.592 174.905 175.510 -0.022 0.000 1.014 204 N CA 1.298 54.312 53.050 -0.060 0.000 0.735 204 N CB -1.628 36.833 38.487 -0.044 0.000 0.924 204 N HN 0.718 nan 8.380 nan 0.000 0.540 205 T N -0.233 114.320 114.554 -0.002 0.000 2.887 205 T HA 0.596 4.945 4.350 -0.002 0.000 0.288 205 T C -0.917 173.779 174.700 -0.007 0.000 1.021 205 T CA -0.702 61.408 62.100 0.017 0.000 1.000 205 T CB 1.212 70.119 68.868 0.065 0.000 1.034 205 T HN 0.265 nan 8.240 nan 0.000 0.467 206 K N 3.442 123.827 120.400 -0.024 0.000 2.507 206 K HA 0.667 4.986 4.320 -0.002 0.000 0.251 206 K C -1.737 174.831 176.600 -0.055 0.000 0.943 206 K CA -0.725 55.535 56.287 -0.045 0.000 0.794 206 K CB 1.848 34.319 32.500 -0.048 0.000 1.188 206 K HN 0.495 nan 8.250 nan 0.000 0.428 207 V N 2.648 122.515 119.914 -0.077 0.000 2.680 207 V HA 0.446 4.564 4.120 -0.002 0.000 0.309 207 V C -0.924 175.107 176.094 -0.107 0.000 1.052 207 V CA -0.942 61.305 62.300 -0.089 0.000 0.908 207 V CB 2.014 33.772 31.823 -0.108 0.000 1.001 207 V HN 0.748 nan 8.190 nan 0.000 0.431 208 D N 2.887 123.231 120.400 -0.094 0.000 2.629 208 D HA 0.465 5.104 4.640 -0.002 0.000 0.250 208 D C -0.755 175.493 176.300 -0.086 0.000 1.126 208 D CA -0.618 53.321 54.000 -0.102 0.000 0.852 208 D CB 2.760 43.514 40.800 -0.075 0.000 1.335 208 D HN 0.376 nan 8.370 nan 0.000 0.518 209 K N 1.742 122.079 120.400 -0.104 0.000 2.394 209 K HA 0.202 4.521 4.320 -0.002 0.000 0.260 209 K C -0.509 176.086 176.600 -0.008 0.000 0.967 209 K CA -0.700 55.553 56.287 -0.056 0.000 0.855 209 K CB 1.233 33.694 32.500 -0.065 0.000 1.101 209 K HN 0.130 nan 8.250 nan 0.000 0.433 210 K N 2.919 123.339 120.400 0.032 0.000 2.412 210 K HA 0.193 4.512 4.320 -0.002 0.000 0.281 210 K C -0.959 175.719 176.600 0.130 0.000 1.027 210 K CA -0.261 56.078 56.287 0.086 0.000 0.989 210 K CB 0.518 33.058 32.500 0.066 0.000 0.935 210 K HN 0.344 nan 8.250 nan 0.000 0.475 211 V N 5.782 125.825 119.914 0.215 0.000 2.376 211 V HA 0.232 4.350 4.120 -0.002 0.000 0.287 211 V C -0.412 175.816 176.094 0.224 0.000 1.015 211 V CA -0.696 61.743 62.300 0.233 0.000 0.834 211 V CB 1.070 33.094 31.823 0.335 0.000 1.001 211 V HN 0.922 nan 8.190 nan 0.000 0.428 212 E N 5.030 125.325 120.200 0.158 0.000 2.320 212 E HA 0.696 5.045 4.350 -0.002 0.000 0.264 212 E C -3.015 173.649 176.600 0.107 0.000 0.923 212 E CA -2.620 53.862 56.400 0.135 0.000 0.796 212 E CB 1.825 31.585 29.700 0.100 0.000 1.262 212 E HN 0.320 nan 8.360 nan 0.000 0.428 213 P HA -0.023 nan 4.420 nan 0.000 0.266 213 P C -0.742 176.594 177.300 0.059 0.000 1.195 213 P CA -0.010 63.132 63.100 0.068 0.000 0.768 213 P CB 0.444 32.179 31.700 0.060 0.000 0.838 214 K N 2.010 122.440 120.400 0.051 0.000 2.412 214 K HA 0.150 4.469 4.320 -0.002 0.000 0.281 214 K C -0.182 176.441 176.600 0.038 0.000 1.027 214 K CA -0.036 56.278 56.287 0.045 0.000 0.989 214 K CB 0.154 32.678 32.500 0.039 0.000 0.935 214 K HN 0.359 nan 8.250 nan 0.000 0.475 215 S N 2.964 118.686 115.700 0.037 0.000 2.510 215 S HA 0.045 4.514 4.470 -0.002 0.000 0.279 215 S C 0.350 174.967 174.600 0.028 0.000 1.284 215 S CA -0.762 57.457 58.200 0.032 0.000 1.059 215 S CB 0.465 63.684 63.200 0.032 0.000 0.901 215 S HN 0.690 nan 8.310 nan 0.000 0.491 216 C N 2.606 121.921 119.300 0.025 0.000 3.038 216 C HA 0.218 4.677 4.460 -0.002 0.000 0.279 216 C C 0.479 175.482 174.990 0.022 0.000 1.276 216 C CA -0.673 58.358 59.018 0.022 0.000 1.697 216 C CB -1.102 26.649 27.740 0.019 0.000 2.032 216 C HN 0.720 nan 8.230 nan 0.000 0.636 217 D N 2.079 122.493 120.400 0.024 0.000 2.264 217 D HA 0.399 5.038 4.640 -0.002 0.000 0.249 217 D C 0.216 176.534 176.300 0.029 0.000 1.070 217 D CA 0.255 54.270 54.000 0.025 0.000 0.912 217 D CB 0.855 41.669 40.800 0.024 0.000 1.193 217 D HN 0.302 nan 8.370 nan 0.000 0.427 218 K N 0.693 121.113 120.400 0.033 0.000 2.218 218 K HA 0.438 4.757 4.320 -0.002 0.000 0.276 218 K C 0.359 176.993 176.600 0.057 0.000 1.022 218 K CA -0.585 55.726 56.287 0.040 0.000 0.946 218 K CB 0.083 32.607 32.500 0.040 0.000 1.000 218 K HN 0.446 nan 8.250 nan 0.000 0.468 219 T N 1.392 115.980 114.554 0.057 0.000 2.874 219 T HA 0.356 4.705 4.350 -0.002 0.000 0.281 219 T C -0.076 174.697 174.700 0.122 0.000 0.994 219 T CA -0.300 61.847 62.100 0.078 0.000 1.015 219 T CB 0.638 69.539 68.868 0.056 0.000 1.028 219 T HN 0.714 nan 8.240 nan 0.000 0.523 220 H N 0.000 119.075 119.070 0.008 0.000 2.539 220 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 220 H CA 0.000 56.052 56.048 0.007 0.000 1.023 220 H CB 0.000 29.766 29.762 0.006 0.000 1.292 220 H HN 0.000 nan 8.280 nan 0.000 0.496