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 3pnw_1_T DATA FIRST_RESID 5 DATA SEQUENCE VQLVESGGGL VQPGGSLRLS cAASGFNLSS SYMHWVRQAP GKGLEWVASI DATA SEQUENCE SSSYGSTYYA DSVKGRFTIS ADTSKNTAYL QMNSLRAEDT AVYYcARTVR DATA SEQUENCE GSKKPYFSGW AMDYWGQGTL VTVSSASTKG PSVFPLAPSS KSTSGGTAAL DATA SEQUENCE GcLVKDYFPE PVTVSWNSGA LTSGVHTFPA VLQSSGLYSL SSVVTVPSSS DATA SEQUENCE LGTQTYIcNV NHKPSNTKVD KKVEP 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 175.918 176.094 -0.293 0.000 1.182 5 V CA 0.000 62.204 62.300 -0.160 0.000 1.235 5 V CB 0.000 31.626 31.823 -0.328 0.000 1.184 6 Q N 5.187 124.933 119.800 -0.090 0.000 2.482 6 Q HA 0.854 5.193 4.340 -0.000 0.000 0.286 6 Q C -2.047 174.083 176.000 0.218 0.000 1.007 6 Q CA -1.081 54.759 55.803 0.063 0.000 0.801 6 Q CB 3.307 32.120 28.738 0.125 0.000 1.455 6 Q HN 0.575 nan 8.270 nan 0.000 0.398 7 L N 1.835 123.278 121.223 0.367 0.000 2.377 7 L HA 0.526 4.866 4.340 -0.000 0.000 0.270 7 L C -1.090 175.898 176.870 0.197 0.000 0.991 7 L CA -1.035 53.964 54.840 0.265 0.000 0.851 7 L CB 2.035 44.278 42.059 0.307 0.000 1.218 7 L HN 0.473 nan 8.230 nan 0.000 0.420 8 V N 2.976 122.966 119.914 0.127 0.000 2.350 8 V HA 0.292 4.411 4.120 -0.000 0.000 0.276 8 V C 0.147 176.308 176.094 0.111 0.000 1.028 8 V CA -0.614 61.755 62.300 0.114 0.000 0.860 8 V CB 1.505 33.380 31.823 0.086 0.000 0.990 8 V HN 0.675 nan 8.190 nan 0.000 0.453 9 E N 3.065 123.348 120.200 0.137 0.000 2.242 9 E HA 0.722 5.072 4.350 -0.000 0.000 0.275 9 E C -0.259 176.422 176.600 0.136 0.000 1.002 9 E CA -0.373 56.133 56.400 0.177 0.000 0.841 9 E CB 1.973 31.812 29.700 0.231 0.000 1.109 9 E HN 0.796 nan 8.360 nan 0.000 0.394 10 S N -0.247 115.537 115.700 0.140 0.000 2.625 10 S HA 0.691 5.161 4.470 -0.000 0.000 0.271 10 S C 0.442 175.078 174.600 0.061 0.000 1.161 10 S CA -0.151 58.099 58.200 0.085 0.000 0.820 10 S CB 1.659 64.902 63.200 0.072 0.000 1.137 10 S HN 0.833 nan 8.310 nan 0.000 0.470 11 G N -0.311 108.497 108.800 0.013 0.000 2.201 11 G HA2 0.058 4.018 3.960 -0.000 0.000 0.212 11 G HA3 0.058 4.018 3.960 -0.000 0.000 0.212 11 G C 0.685 175.537 174.900 -0.080 0.000 0.994 11 G CA 0.163 45.242 45.100 -0.034 0.000 0.644 11 G HN 1.550 nan 8.290 nan 0.000 0.508 12 G N -0.593 108.169 108.800 -0.065 0.000 2.588 12 G HA2 0.835 4.794 3.960 -0.000 0.000 0.281 12 G HA3 0.835 4.794 3.960 -0.000 0.000 0.281 12 G C 0.619 175.478 174.900 -0.068 0.000 1.236 12 G CA 0.861 45.907 45.100 -0.090 0.000 0.969 12 G HN 1.764 nan 8.290 nan 0.000 0.504 13 G N -1.688 107.073 108.800 -0.066 0.000 2.356 13 G HA2 0.423 4.383 3.960 -0.000 0.000 0.266 13 G HA3 0.423 4.383 3.960 -0.000 0.000 0.266 13 G C -1.735 173.141 174.900 -0.041 0.000 1.312 13 G CA -0.333 44.735 45.100 -0.053 0.000 0.922 13 G HN 1.210 nan 8.290 nan 0.000 0.480 14 L N 0.556 121.762 121.223 -0.027 0.000 2.292 14 L HA 0.870 5.209 4.340 -0.000 0.000 0.284 14 L C -0.050 176.828 176.870 0.015 0.000 1.065 14 L CA -0.735 54.109 54.840 0.008 0.000 0.806 14 L CB 1.283 43.358 42.059 0.028 0.000 1.175 14 L HN 1.078 nan 8.230 nan 0.000 0.431 15 V N 4.779 124.710 119.914 0.029 0.000 2.971 15 V HA 0.467 4.587 4.120 -0.000 0.000 0.309 15 V C -0.768 175.351 176.094 0.040 0.000 1.130 15 V CA -0.731 61.578 62.300 0.014 0.000 0.964 15 V CB 2.356 34.162 31.823 -0.027 0.000 1.029 15 V HN 0.807 nan 8.190 nan 0.000 0.427 16 Q N 4.493 124.311 119.800 0.030 0.000 2.352 16 Q HA 0.320 4.660 4.340 -0.000 0.000 0.260 16 Q C -2.412 173.607 176.000 0.031 0.000 0.976 16 Q CA -1.622 54.202 55.803 0.036 0.000 0.881 16 Q CB 0.870 29.622 28.738 0.023 0.000 1.235 16 Q HN 0.510 nan 8.270 nan 0.000 0.419 17 P HA -0.087 nan 4.420 nan 0.000 0.261 17 P C 0.624 177.939 177.300 0.025 0.000 1.173 17 P CA 1.291 64.413 63.100 0.037 0.000 0.760 17 P CB 0.266 31.988 31.700 0.036 0.000 0.783 18 G N 1.737 110.553 108.800 0.026 0.000 2.199 18 G HA2 -0.169 3.790 3.960 -0.000 0.000 0.254 18 G HA3 -0.169 3.790 3.960 -0.000 0.000 0.254 18 G C 0.634 175.538 174.900 0.006 0.000 0.982 18 G CA -0.103 45.008 45.100 0.017 0.000 0.632 18 G HN 0.893 nan 8.290 nan 0.000 0.529 19 G N -0.410 108.390 108.800 0.001 0.000 2.588 19 G HA2 0.582 4.542 3.960 -0.000 0.000 0.281 19 G HA3 0.582 4.542 3.960 -0.000 0.000 0.281 19 G C -0.046 174.827 174.900 -0.044 0.000 1.236 19 G CA 0.675 45.764 45.100 -0.019 0.000 0.969 19 G HN 0.866 nan 8.290 nan 0.000 0.504 20 S N -1.016 114.643 115.700 -0.069 0.000 2.503 20 S HA 0.686 5.156 4.470 -0.000 0.000 0.301 20 S C -0.581 173.935 174.600 -0.141 0.000 1.087 20 S CA -0.389 57.744 58.200 -0.112 0.000 1.042 20 S CB 1.424 64.566 63.200 -0.096 0.000 1.043 20 S HN 0.420 nan 8.310 nan 0.000 0.489 21 L N 1.839 122.933 121.223 -0.215 0.000 2.393 21 L HA 0.616 4.956 4.340 -0.000 0.000 0.260 21 L C -0.376 176.331 176.870 -0.272 0.000 1.002 21 L CA -0.722 53.982 54.840 -0.226 0.000 0.818 21 L CB 2.311 44.208 42.059 -0.270 0.000 1.369 21 L HN 0.478 nan 8.230 nan 0.000 0.412 22 R N 2.478 122.850 120.500 -0.213 0.000 2.337 22 R HA 0.578 4.917 4.340 -0.000 0.000 0.319 22 R C -1.281 174.916 176.300 -0.171 0.000 0.954 22 R CA -0.549 55.429 56.100 -0.204 0.000 0.840 22 R CB 0.949 31.170 30.300 -0.131 0.000 1.164 22 R HN 0.540 nan 8.270 nan 0.000 0.472 23 L N 2.396 123.446 121.223 -0.287 0.000 2.395 23 L HA 0.398 4.738 4.340 -0.000 0.000 0.269 23 L C 0.023 176.921 176.870 0.047 0.000 1.133 23 L CA -0.360 54.338 54.840 -0.237 0.000 0.812 23 L CB 1.725 43.389 42.059 -0.658 0.000 1.125 23 L HN 0.615 nan 8.230 nan 0.000 0.452 24 S N 0.607 116.438 115.700 0.219 0.000 2.526 24 S HA 0.423 4.893 4.470 -0.000 0.000 0.293 24 S C -1.093 173.698 174.600 0.318 0.000 1.092 24 S CA -0.542 57.823 58.200 0.275 0.000 0.980 24 S CB 1.987 65.321 63.200 0.224 0.000 1.048 24 S HN 0.698 nan 8.310 nan 0.000 0.483 25 c N 3.632 122.320 118.600 0.145 0.000 2.455 25 c HA 0.780 5.349 4.570 -0.000 0.000 0.321 25 c C 0.154 174.197 174.090 -0.078 0.000 1.102 25 c CA -0.488 55.858 56.329 0.027 0.000 1.413 25 c CB -1.339 41.060 42.510 -0.185 0.000 1.952 25 c HN 0.951 nan 8.230 nan 0.000 0.428 26 A N 4.689 127.492 122.820 -0.028 0.000 2.309 26 A HA 0.738 5.058 4.320 -0.000 0.000 0.290 26 A C 0.363 177.916 177.584 -0.052 0.000 1.206 26 A CA 0.095 52.099 52.037 -0.055 0.000 0.850 26 A CB 0.450 19.443 19.000 -0.012 0.000 1.118 26 A HN 1.638 nan 8.150 nan 0.000 0.523 27 A N 2.859 125.599 122.820 -0.134 0.000 2.290 27 A HA 0.695 5.015 4.320 -0.000 0.000 0.310 27 A C 0.308 177.755 177.584 -0.230 0.000 1.202 27 A CA -0.273 51.642 52.037 -0.204 0.000 0.837 27 A CB 0.469 19.162 19.000 -0.512 0.000 1.139 27 A HN 0.818 nan 8.150 nan 0.000 0.509 28 S N 0.090 115.719 115.700 -0.118 0.000 2.568 28 S HA 0.734 5.204 4.470 -0.000 0.000 0.293 28 S C 0.896 175.497 174.600 0.001 0.000 1.089 28 S CA 0.254 58.403 58.200 -0.085 0.000 0.945 28 S CB 1.718 64.905 63.200 -0.022 0.000 1.077 28 S HN 2.217 nan 8.310 nan 0.000 0.485 29 G N 0.877 109.675 108.800 -0.004 0.000 2.176 29 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.253 29 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.253 29 G C -0.170 174.830 174.900 0.167 0.000 0.979 29 G CA 0.724 45.864 45.100 0.067 0.000 0.641 29 G HN 1.342 nan 8.290 nan 0.000 0.530 30 F N -1.487 118.431 119.950 -0.053 0.000 2.741 30 F HA 0.726 5.253 4.527 -0.000 0.000 0.311 30 F C -1.195 174.587 175.800 -0.029 0.000 1.149 30 F CA -2.011 55.964 58.000 -0.041 0.000 0.930 30 F CB 0.400 39.371 39.000 -0.047 0.000 1.312 30 F HN -0.112 nan 8.300 nan 0.000 0.450 31 N N 2.423 121.098 118.700 -0.042 0.000 2.420 31 N HA 0.328 5.067 4.740 -0.000 0.000 0.249 31 N C 0.802 176.262 175.510 -0.083 0.000 1.033 31 N CA -0.445 52.518 53.050 -0.145 0.000 0.944 31 N CB 1.563 40.037 38.487 -0.021 0.000 1.113 31 N HN 0.897 nan 8.380 nan 0.000 0.502 32 L N 2.672 123.693 121.223 -0.337 0.000 2.079 32 L HA -0.242 4.097 4.340 -0.000 0.000 0.210 32 L C 1.788 178.687 176.870 0.049 0.000 1.081 32 L CA 1.658 56.423 54.840 -0.125 0.000 0.752 32 L CB -0.279 41.638 42.059 -0.236 0.000 0.896 32 L HN 0.590 nan 8.230 nan 0.000 0.433 33 S N -0.736 114.964 115.700 -0.000 0.000 2.387 33 S HA -0.250 4.220 4.470 -0.000 0.000 0.230 33 S C 1.959 176.601 174.600 0.070 0.000 1.035 33 S CA 1.420 59.630 58.200 0.016 0.000 1.014 33 S CB -1.220 61.974 63.200 -0.009 0.000 0.836 33 S HN 0.739 nan 8.310 nan 0.000 0.466 34 S N 1.320 117.095 115.700 0.126 0.000 2.607 34 S HA 0.168 4.638 4.470 -0.000 0.000 0.224 34 S C 0.663 175.447 174.600 0.307 0.000 0.969 34 S CA 0.074 58.383 58.200 0.181 0.000 0.927 34 S CB -0.602 62.690 63.200 0.154 0.000 0.772 34 S HN 0.743 nan 8.310 nan 0.000 0.533 35 S N -0.617 115.276 115.700 0.322 0.000 2.667 35 S HA 0.700 5.170 4.470 -0.000 0.000 0.292 35 S C -1.182 173.602 174.600 0.306 0.000 1.126 35 S CA -0.919 57.536 58.200 0.425 0.000 0.881 35 S CB 0.473 63.882 63.200 0.347 0.000 1.132 35 S HN 0.192 nan 8.310 nan 0.000 0.492 36 Y N 0.988 121.420 120.300 0.219 0.000 2.304 36 Y HA 0.559 5.109 4.550 -0.000 0.000 0.328 36 Y C 0.478 176.235 175.900 -0.238 0.000 1.123 36 Y CA -0.649 57.454 58.100 0.005 0.000 1.218 36 Y CB 1.046 39.548 38.460 0.069 0.000 1.207 36 Y HN 0.447 nan 8.280 nan 0.000 0.495 37 M N 4.148 123.618 119.600 -0.217 0.000 2.436 37 M HA 0.353 4.833 4.480 -0.000 0.000 0.331 37 M C -0.759 175.264 176.300 -0.461 0.000 1.135 37 M CA -0.693 54.415 55.300 -0.319 0.000 0.987 37 M CB 1.487 33.994 32.600 -0.155 0.000 1.687 37 M HN 0.644 nan 8.290 nan 0.000 0.445 38 H N 0.460 119.490 119.070 -0.066 0.000 2.690 38 H HA 0.417 4.973 4.556 -0.001 0.000 0.368 38 H C -1.505 173.697 175.328 -0.210 0.000 1.150 38 H CA -0.458 55.604 56.048 0.022 0.000 1.174 38 H CB 1.391 31.208 29.762 0.091 0.000 1.684 38 H HN 0.681 nan 8.280 nan 0.000 0.538 39 W N 1.405 122.853 121.300 0.247 0.000 2.475 39 W HA 0.506 5.166 4.660 -0.000 0.000 0.317 39 W C -0.626 176.001 176.519 0.180 0.000 1.046 39 W CA -0.572 56.894 57.345 0.202 0.000 1.215 39 W CB 1.634 31.214 29.460 0.200 0.000 1.335 39 W HN 0.160 nan 8.180 nan 0.000 0.471 40 V N 4.579 124.756 119.914 0.437 0.000 2.638 40 V HA 0.576 4.696 4.120 -0.000 0.000 0.306 40 V C -0.107 176.208 176.094 0.368 0.000 1.052 40 V CA -1.329 61.202 62.300 0.385 0.000 0.885 40 V CB 1.611 33.694 31.823 0.433 0.000 0.999 40 V HN 0.594 nan 8.190 nan 0.000 0.424 41 R N 3.232 123.814 120.500 0.136 0.000 2.787 41 R HA 0.820 5.160 4.340 -0.000 0.000 0.271 41 R C -0.928 175.401 176.300 0.048 0.000 0.993 41 R CA -0.923 55.099 56.100 -0.132 0.000 0.993 41 R CB 2.218 32.046 30.300 -0.786 0.000 1.155 41 R HN 0.653 nan 8.270 nan 0.000 0.486 42 Q N 1.594 121.409 119.800 0.025 0.000 2.414 42 Q HA 0.413 4.752 4.340 -0.000 0.000 0.256 42 Q C -1.343 174.682 176.000 0.042 0.000 0.974 42 Q CA -0.492 55.369 55.803 0.097 0.000 0.723 42 Q CB 2.019 30.897 28.738 0.234 0.000 1.281 42 Q HN 0.847 nan 8.270 nan 0.000 0.470 43 A N 4.759 127.602 122.820 0.038 0.000 2.425 43 A HA 0.466 4.785 4.320 -0.000 0.000 0.242 43 A C -2.217 175.405 177.584 0.064 0.000 1.077 43 A CA -0.979 51.090 52.037 0.053 0.000 0.781 43 A CB -0.199 18.837 19.000 0.059 0.000 1.020 43 A HN 0.588 nan 8.150 nan 0.000 0.494 44 P HA 0.143 nan 4.420 nan 0.000 0.263 44 P C 0.886 178.229 177.300 0.070 0.000 1.195 44 P CA 1.762 64.905 63.100 0.072 0.000 0.762 44 P CB 0.342 32.091 31.700 0.082 0.000 0.799 45 G N 1.620 110.459 108.800 0.065 0.000 2.168 45 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.257 45 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.257 45 G C 0.216 175.148 174.900 0.053 0.000 0.997 45 G CA 0.270 45.405 45.100 0.059 0.000 0.708 45 G HN 0.540 nan 8.290 nan 0.000 0.520 46 K N -0.575 119.858 120.400 0.055 0.000 2.279 46 K HA 0.739 5.059 4.320 -0.000 0.000 0.238 46 K C 0.912 177.543 176.600 0.052 0.000 1.084 46 K CA -0.121 56.197 56.287 0.051 0.000 0.885 46 K CB 0.882 33.414 32.500 0.054 0.000 1.319 46 K HN 0.303 nan 8.250 nan 0.000 0.494 47 G N 0.087 108.917 108.800 0.050 0.000 2.525 47 G HA2 0.478 4.438 3.960 -0.000 0.000 0.287 47 G HA3 0.478 4.438 3.960 -0.000 0.000 0.287 47 G C -0.408 174.536 174.900 0.073 0.000 1.350 47 G CA -0.745 44.384 45.100 0.048 0.000 1.039 47 G HN 0.281 nan 8.290 nan 0.000 0.513 48 L N 0.025 121.295 121.223 0.079 0.000 2.349 48 L HA 0.386 4.725 4.340 -0.000 0.000 0.275 48 L C 0.335 177.296 176.870 0.151 0.000 1.115 48 L CA -0.065 54.855 54.840 0.134 0.000 0.820 48 L CB 1.168 43.311 42.059 0.141 0.000 1.135 48 L HN 0.545 nan 8.230 nan 0.000 0.445 49 E N 2.731 123.035 120.200 0.173 0.000 2.241 49 E HA 0.123 4.473 4.350 -0.000 0.000 0.263 49 E C -1.443 175.303 176.600 0.243 0.000 0.882 49 E CA -0.829 55.678 56.400 0.178 0.000 0.769 49 E CB 1.235 30.998 29.700 0.106 0.000 1.185 49 E HN 0.480 nan 8.360 nan 0.000 0.415 50 W N 5.668 127.032 121.300 0.106 0.000 2.210 50 W HA 0.159 4.818 4.660 -0.000 0.000 0.330 50 W C -0.383 176.225 176.519 0.149 0.000 1.334 50 W CA 0.057 57.474 57.345 0.120 0.000 1.227 50 W CB 0.928 30.428 29.460 0.066 0.000 1.178 50 W HN 0.389 nan 8.180 nan 0.000 0.560 51 V N 4.488 124.037 119.914 -0.609 0.000 2.854 51 V HA 0.511 4.631 4.120 -0.000 0.000 0.236 51 V C 0.674 176.215 176.094 -0.921 0.000 1.157 51 V CA 0.861 62.864 62.300 -0.495 0.000 1.187 51 V CB -0.473 31.391 31.823 0.069 0.000 0.949 51 V HN 0.749 nan 8.190 nan 0.000 0.488 52 A N -1.009 121.317 122.820 -0.823 0.000 2.608 52 A HA 0.776 5.096 4.320 -0.000 0.000 0.292 52 A C -1.019 176.711 177.584 0.243 0.000 1.066 52 A CA -0.264 51.527 52.037 -0.410 0.000 0.676 52 A CB 1.684 20.606 19.000 -0.131 0.000 1.277 52 A HN 0.092 nan 8.150 nan 0.000 0.413 53 S N -0.295 115.637 115.700 0.386 0.000 2.564 53 S HA 0.821 5.291 4.470 -0.000 0.000 0.274 53 S C -1.130 173.617 174.600 0.244 0.000 1.124 53 S CA -0.370 58.123 58.200 0.487 0.000 0.869 53 S CB 1.680 65.335 63.200 0.759 0.000 1.105 53 S HN 1.133 nan 8.310 nan 0.000 0.472 54 I N 1.394 122.047 120.570 0.138 0.000 2.802 54 I HA 0.666 4.836 4.170 -0.000 0.000 0.298 54 I C -1.259 174.776 176.117 -0.137 0.000 1.176 54 I CA -0.147 61.161 61.300 0.012 0.000 1.025 54 I CB 2.095 40.104 38.000 0.015 0.000 1.243 54 I HN 0.615 nan 8.210 nan 0.000 0.424 55 S N 3.481 119.017 115.700 -0.273 0.000 2.659 55 S HA 0.316 4.785 4.470 -0.000 0.000 0.312 55 S C 0.705 175.195 174.600 -0.184 0.000 1.114 55 S CA 0.020 57.952 58.200 -0.447 0.000 1.063 55 S CB 1.365 63.962 63.200 -1.005 0.000 0.996 55 S HN 0.768 nan 8.310 nan 0.000 0.478 56 S N 3.940 119.570 115.700 -0.116 0.000 2.406 56 S HA -0.061 4.408 4.470 -0.000 0.000 0.228 56 S C 1.765 176.323 174.600 -0.070 0.000 1.020 56 S CA 1.221 59.384 58.200 -0.063 0.000 0.965 56 S CB -0.573 62.605 63.200 -0.036 0.000 0.798 56 S HN 0.595 nan 8.310 nan 0.000 0.488 57 S N 0.598 116.242 115.700 -0.093 0.000 2.383 57 S HA 0.079 4.549 4.470 -0.000 0.000 0.227 57 S C 1.100 175.547 174.600 -0.255 0.000 1.026 57 S CA 0.937 59.038 58.200 -0.165 0.000 0.981 57 S CB -0.414 62.676 63.200 -0.183 0.000 0.818 57 S HN 0.683 nan 8.310 nan 0.000 0.472 58 Y N 0.820 121.070 120.300 -0.084 0.000 2.457 58 Y HA 0.314 4.864 4.550 -0.001 0.000 0.263 58 Y C 1.643 177.512 175.900 -0.050 0.000 1.164 58 Y CA -0.178 57.897 58.100 -0.042 0.000 1.274 58 Y CB -0.110 38.340 38.460 -0.017 0.000 1.097 58 Y HN 0.297 nan 8.280 nan 0.000 0.523 59 G N 1.024 109.841 108.800 0.028 0.000 2.323 59 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.292 59 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.292 59 G C -0.278 174.605 174.900 -0.029 0.000 1.040 59 G CA 0.556 45.654 45.100 -0.002 0.000 0.942 59 G HN 0.252 nan 8.290 nan 0.000 0.506 60 S N -0.378 115.278 115.700 -0.072 0.000 2.500 60 S HA 0.861 5.331 4.470 -0.000 0.000 0.301 60 S C 0.118 174.530 174.600 -0.313 0.000 1.092 60 S CA -0.023 58.045 58.200 -0.220 0.000 1.030 60 S CB 2.351 65.478 63.200 -0.121 0.000 1.031 60 S HN 1.186 nan 8.310 nan 0.000 0.483 61 T N 0.141 114.404 114.554 -0.485 0.000 2.906 61 T HA 0.795 5.145 4.350 -0.000 0.000 0.295 61 T C -1.562 172.739 174.700 -0.666 0.000 1.061 61 T CA -0.644 61.213 62.100 -0.406 0.000 1.000 61 T CB 0.881 69.656 68.868 -0.156 0.000 1.103 61 T HN 0.469 nan 8.240 nan 0.000 0.486 62 Y N -0.243 119.953 120.300 -0.174 0.000 2.504 62 Y HA 0.646 5.196 4.550 -0.000 0.000 0.344 62 Y C -1.218 174.539 175.900 -0.239 0.000 1.023 62 Y CA -1.281 56.826 58.100 0.012 0.000 1.020 62 Y CB 2.027 40.628 38.460 0.234 0.000 1.282 62 Y HN 0.744 nan 8.280 nan 0.000 0.454 63 Y N 0.394 120.890 120.300 0.327 0.000 2.477 63 Y HA 0.717 5.266 4.550 -0.000 0.000 0.347 63 Y C 0.068 175.923 175.900 -0.074 0.000 0.981 63 Y CA -1.563 56.514 58.100 -0.039 0.000 1.033 63 Y CB 1.862 40.308 38.460 -0.023 0.000 1.245 63 Y HN 0.749 nan 8.280 nan 0.000 0.455 64 A N 1.546 124.179 122.820 -0.311 0.000 2.462 64 A HA 0.092 4.411 4.320 -0.000 0.000 0.243 64 A C 0.781 178.378 177.584 0.021 0.000 1.076 64 A CA -0.187 51.818 52.037 -0.054 0.000 0.773 64 A CB 0.122 19.018 19.000 -0.173 0.000 1.010 64 A HN 0.901 nan 8.150 nan 0.000 0.493 65 D N 1.441 121.884 120.400 0.073 0.000 2.158 65 D HA -0.167 4.473 4.640 -0.000 0.000 0.197 65 D C 2.271 178.548 176.300 -0.038 0.000 0.995 65 D CA 2.142 56.161 54.000 0.032 0.000 0.846 65 D CB -0.228 40.600 40.800 0.047 0.000 0.941 65 D HN 0.709 nan 8.370 nan 0.000 0.456 66 S N -0.226 115.440 115.700 -0.057 0.000 2.507 66 S HA -0.091 4.379 4.470 -0.000 0.000 0.235 66 S C 1.757 176.216 174.600 -0.234 0.000 0.988 66 S CA 1.054 59.190 58.200 -0.106 0.000 0.944 66 S CB -0.131 63.024 63.200 -0.075 0.000 0.762 66 S HN 0.249 nan 8.310 nan 0.000 0.526 67 V N -3.781 115.949 119.914 -0.306 0.000 3.398 67 V HA 0.368 4.488 4.120 -0.000 0.000 0.298 67 V C 0.106 175.963 176.094 -0.396 0.000 1.496 67 V CA -0.563 61.386 62.300 -0.584 0.000 1.044 67 V CB -0.249 30.999 31.823 -0.958 0.000 0.880 67 V HN 0.185 nan 8.190 nan 0.000 0.443 68 K N 1.554 121.810 120.400 -0.239 0.000 2.484 68 K HA 0.466 4.785 4.320 -0.000 0.000 0.280 68 K C 1.521 177.977 176.600 -0.239 0.000 1.013 68 K CA 0.959 57.086 56.287 -0.266 0.000 1.029 68 K CB 0.050 32.473 32.500 -0.128 0.000 0.902 68 K HN 1.472 nan 8.250 nan 0.000 0.481 69 G N 2.343 110.976 108.800 -0.278 0.000 2.812 69 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.219 69 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.219 69 G C 1.307 176.145 174.900 -0.103 0.000 1.275 69 G CA 0.445 45.447 45.100 -0.165 0.000 0.769 69 G HN 0.581 nan 8.290 nan 0.000 0.527 70 R N -0.428 120.030 120.500 -0.070 0.000 2.073 70 R HA 0.233 4.573 4.340 -0.000 0.000 0.229 70 R C 0.556 177.050 176.300 0.324 0.000 1.120 70 R CA 1.096 57.252 56.100 0.093 0.000 0.967 70 R CB -0.094 30.259 30.300 0.088 0.000 0.862 70 R HN 0.335 nan 8.270 nan 0.000 0.436 71 F N 0.032 119.901 119.950 -0.136 0.000 2.507 71 F HA 0.380 4.907 4.527 -0.001 0.000 0.327 71 F C 0.099 175.838 175.800 -0.102 0.000 1.068 71 F CA -1.335 56.612 58.000 -0.089 0.000 0.965 71 F CB 1.940 40.933 39.000 -0.011 0.000 1.192 71 F HN -0.320 nan 8.300 nan 0.000 0.476 72 T N 3.681 118.362 114.554 0.212 0.000 2.965 72 T HA 0.411 4.760 4.350 -0.000 0.000 0.306 72 T C -0.503 174.369 174.700 0.287 0.000 0.991 72 T CA -0.334 61.912 62.100 0.244 0.000 1.001 72 T CB 1.188 70.112 68.868 0.094 0.000 0.984 72 T HN 0.489 nan 8.240 nan 0.000 0.446 73 I N 3.970 124.793 120.570 0.423 0.000 2.472 73 I HA 0.599 4.769 4.170 -0.000 0.000 0.290 73 I C 0.268 176.527 176.117 0.237 0.000 1.016 73 I CA 0.403 61.870 61.300 0.278 0.000 1.348 73 I CB 0.542 38.662 38.000 0.201 0.000 1.417 73 I HN 0.800 nan 8.210 nan 0.000 0.521 74 S N 5.715 121.574 115.700 0.266 0.000 2.688 74 S HA 0.939 5.409 4.470 -0.000 0.000 0.275 74 S C -1.081 173.690 174.600 0.285 0.000 1.175 74 S CA -0.591 57.751 58.200 0.237 0.000 0.818 74 S CB 1.733 65.058 63.200 0.207 0.000 1.157 74 S HN 0.964 nan 8.310 nan 0.000 0.482 75 A N 0.409 123.370 122.820 0.235 0.000 2.517 75 A HA 0.706 5.025 4.320 -0.000 0.000 0.297 75 A C -1.976 175.725 177.584 0.196 0.000 1.050 75 A CA -0.458 51.680 52.037 0.169 0.000 0.694 75 A CB 1.720 20.753 19.000 0.056 0.000 1.277 75 A HN 0.771 nan 8.150 nan 0.000 0.400 76 D N 2.349 122.885 120.400 0.227 0.000 2.441 76 D HA 0.336 4.976 4.640 -0.000 0.000 0.231 76 D C 1.424 177.762 176.300 0.064 0.000 1.073 76 D CA 0.459 54.563 54.000 0.174 0.000 0.850 76 D CB 1.487 42.454 40.800 0.279 0.000 1.062 76 D HN 0.571 nan 8.370 nan 0.000 0.524 77 T N -0.065 114.505 114.554 0.027 0.000 2.867 77 T HA -0.176 4.173 4.350 -0.000 0.000 0.268 77 T C 1.820 176.510 174.700 -0.018 0.000 1.057 77 T CA 1.382 63.475 62.100 -0.012 0.000 1.136 77 T CB -0.223 68.635 68.868 -0.016 0.000 0.874 77 T HN 0.277 nan 8.240 nan 0.000 0.466 78 S N 1.496 117.197 115.700 0.002 0.000 2.474 78 S HA 0.031 4.500 4.470 -0.000 0.000 0.235 78 S C 1.694 176.296 174.600 0.002 0.000 0.997 78 S CA 0.350 58.550 58.200 -0.001 0.000 0.949 78 S CB -0.437 62.767 63.200 0.006 0.000 0.766 78 S HN 0.649 nan 8.310 nan 0.000 0.517 79 K N 0.562 120.972 120.400 0.017 0.000 2.358 79 K HA 0.247 4.567 4.320 -0.000 0.000 0.200 79 K C 0.048 176.628 176.600 -0.033 0.000 1.030 79 K CA -0.037 56.262 56.287 0.019 0.000 1.097 79 K CB -0.017 32.538 32.500 0.092 0.000 0.862 79 K HN 0.259 nan 8.250 nan 0.000 0.534 80 N N 2.090 120.749 118.700 -0.069 0.000 2.707 80 N HA -0.146 4.594 4.740 -0.000 0.000 0.253 80 N C -1.644 173.762 175.510 -0.172 0.000 0.998 80 N CA 1.015 53.978 53.050 -0.145 0.000 0.751 80 N CB -0.840 37.535 38.487 -0.186 0.000 0.920 80 N HN 0.108 nan 8.380 nan 0.000 0.539 81 T N -0.491 113.962 114.554 -0.168 0.000 2.952 81 T HA 0.761 5.111 4.350 -0.000 0.000 0.305 81 T C -0.413 173.984 174.700 -0.505 0.000 1.064 81 T CA -0.048 61.864 62.100 -0.313 0.000 1.008 81 T CB 1.778 70.472 68.868 -0.290 0.000 1.078 81 T HN 0.363 nan 8.240 nan 0.000 0.459 82 A N 2.567 125.106 122.820 -0.468 0.000 2.320 82 A HA 0.897 5.217 4.320 -0.000 0.000 0.334 82 A C -1.552 175.811 177.584 -0.369 0.000 1.147 82 A CA -0.615 51.237 52.037 -0.308 0.000 0.820 82 A CB 0.644 19.594 19.000 -0.083 0.000 1.218 82 A HN 0.788 nan 8.150 nan 0.000 0.482 83 Y N -0.201 120.307 120.300 0.346 0.000 2.536 83 Y HA 0.629 5.179 4.550 -0.000 0.000 0.347 83 Y C -0.536 175.446 175.900 0.137 0.000 1.000 83 Y CA -0.943 57.312 58.100 0.258 0.000 1.051 83 Y CB 2.090 40.602 38.460 0.086 0.000 1.259 83 Y HN 0.517 nan 8.280 nan 0.000 0.468 84 L N 2.728 123.839 121.223 -0.188 0.000 2.388 84 L HA 0.468 4.808 4.340 -0.000 0.000 0.267 84 L C -0.873 175.742 176.870 -0.424 0.000 0.995 84 L CA -0.698 53.826 54.840 -0.527 0.000 0.864 84 L CB 1.233 42.465 42.059 -1.379 0.000 1.216 84 L HN 0.651 nan 8.230 nan 0.000 0.430 85 Q N 4.662 124.320 119.800 -0.236 0.000 2.296 85 Q HA 0.436 4.775 4.340 -0.000 0.000 0.263 85 Q C -1.145 174.618 176.000 -0.396 0.000 1.026 85 Q CA 0.752 56.405 55.803 -0.250 0.000 0.912 85 Q CB 0.624 29.287 28.738 -0.125 0.000 1.198 85 Q HN 0.637 nan 8.270 nan 0.000 0.407 86 M N 3.954 123.210 119.600 -0.574 0.000 2.294 86 M HA 0.501 4.980 4.480 -0.000 0.000 0.335 86 M C -0.652 175.439 176.300 -0.349 0.000 1.079 86 M CA -0.730 54.045 55.300 -0.875 0.000 0.982 86 M CB 1.633 33.484 32.600 -1.249 0.000 1.651 86 M HN 0.526 nan 8.290 nan 0.000 0.437 87 N N 0.193 118.838 118.700 -0.092 0.000 2.405 87 N HA 0.400 5.139 4.740 -0.000 0.000 0.285 87 N C -0.658 174.910 175.510 0.097 0.000 1.262 87 N CA -0.525 52.524 53.050 -0.002 0.000 0.773 87 N CB 1.930 40.421 38.487 0.006 0.000 1.490 87 N HN 0.694 nan 8.380 nan 0.000 0.486 88 S N -0.143 115.588 115.700 0.051 0.000 3.631 88 S HA -0.177 4.292 4.470 -0.000 0.000 0.366 88 S C 0.101 174.761 174.600 0.099 0.000 0.993 88 S CA 0.186 58.422 58.200 0.061 0.000 1.167 88 S CB -1.540 61.690 63.200 0.051 0.000 0.909 88 S HN 0.371 nan 8.310 nan 0.000 0.478 89 L N 1.177 122.452 121.223 0.088 0.000 2.426 89 L HA 0.339 4.679 4.340 -0.000 0.000 0.271 89 L C 1.067 177.993 176.870 0.093 0.000 1.169 89 L CA 0.286 55.195 54.840 0.115 0.000 0.836 89 L CB 0.430 42.515 42.059 0.044 0.000 1.112 89 L HN 0.328 nan 8.230 nan 0.000 0.465 90 R N 1.839 122.407 120.500 0.114 0.000 2.888 90 R HA 0.516 4.856 4.340 -0.000 0.000 0.266 90 R C 0.674 177.036 176.300 0.103 0.000 1.020 90 R CA -0.500 55.653 56.100 0.089 0.000 0.963 90 R CB 1.276 31.620 30.300 0.073 0.000 1.197 90 R HN 0.675 nan 8.270 nan 0.000 0.481 91 A N 0.968 123.842 122.820 0.089 0.000 1.940 91 A HA -0.290 4.030 4.320 -0.000 0.000 0.221 91 A C 2.056 179.703 177.584 0.106 0.000 1.190 91 A CA 2.481 54.577 52.037 0.099 0.000 0.647 91 A CB -0.788 18.262 19.000 0.083 0.000 0.821 91 A HN 0.811 nan 8.150 nan 0.000 0.457 92 E N 0.029 120.284 120.200 0.091 0.000 2.267 92 E HA -0.201 4.149 4.350 -0.000 0.000 0.197 92 E C 0.995 177.668 176.600 0.121 0.000 0.998 92 E CA 1.366 57.819 56.400 0.088 0.000 0.830 92 E CB -0.984 28.753 29.700 0.062 0.000 0.751 92 E HN 0.764 nan 8.360 nan 0.000 0.491 93 D N 0.261 120.761 120.400 0.167 0.000 2.349 93 D HA 0.023 4.663 4.640 -0.000 0.000 0.215 93 D C 0.178 176.663 176.300 0.308 0.000 1.016 93 D CA 0.674 54.841 54.000 0.278 0.000 0.870 93 D CB -0.049 40.965 40.800 0.357 0.000 0.917 93 D HN 0.321 nan 8.370 nan 0.000 0.524 94 T N 1.624 116.303 114.554 0.208 0.000 2.829 94 T HA 0.374 4.724 4.350 -0.000 0.000 0.293 94 T C 0.217 175.026 174.700 0.183 0.000 0.970 94 T CA 0.121 62.337 62.100 0.194 0.000 1.168 94 T CB 0.689 69.645 68.868 0.147 0.000 0.911 94 T HN 0.168 nan 8.240 nan 0.000 0.535 95 A N 3.142 126.095 122.820 0.223 0.000 2.569 95 A HA 0.545 4.865 4.320 -0.000 0.000 0.292 95 A C -0.898 176.768 177.584 0.137 0.000 1.032 95 A CA -0.852 51.245 52.037 0.099 0.000 0.669 95 A CB 0.785 19.704 19.000 -0.136 0.000 1.290 95 A HN 0.558 nan 8.150 nan 0.000 0.422 96 V N 1.576 121.488 119.914 -0.003 0.000 2.470 96 V HA 0.285 4.404 4.120 -0.000 0.000 0.276 96 V C -0.909 175.082 176.094 -0.171 0.000 1.040 96 V CA 0.352 62.594 62.300 -0.097 0.000 1.008 96 V CB 0.058 31.719 31.823 -0.269 0.000 0.990 96 V HN 0.630 nan 8.190 nan 0.000 0.477 97 Y N 4.952 125.181 120.300 -0.118 0.000 2.353 97 Y HA 0.511 5.061 4.550 -0.000 0.000 0.340 97 Y C -0.114 175.867 175.900 0.135 0.000 0.972 97 Y CA -0.651 57.505 58.100 0.094 0.000 1.157 97 Y CB 0.778 39.320 38.460 0.137 0.000 1.157 97 Y HN 0.530 nan 8.280 nan 0.000 0.495 98 Y N 2.020 122.595 120.300 0.459 0.000 2.334 98 Y HA 0.464 5.014 4.550 -0.000 0.000 0.328 98 Y C 0.512 176.533 175.900 0.202 0.000 1.130 98 Y CA -1.281 57.038 58.100 0.365 0.000 1.163 98 Y CB 0.931 39.657 38.460 0.444 0.000 1.207 98 Y HN 0.646 nan 8.280 nan 0.000 0.471 99 c N 0.877 119.486 118.600 0.014 0.000 2.366 99 c HA 1.007 5.576 4.570 -0.000 0.000 0.345 99 c C 0.084 174.020 174.090 -0.256 0.000 1.209 99 c CA -0.725 55.300 56.329 -0.507 0.000 2.050 99 c CB 0.049 41.930 42.510 -1.048 0.000 2.359 99 c HN 1.006 nan 8.230 nan 0.000 0.527 100 A N 2.823 125.424 122.820 -0.366 0.000 2.532 100 A HA 1.003 5.323 4.320 -0.000 0.000 0.290 100 A C -0.571 176.928 177.584 -0.140 0.000 1.143 100 A CA -0.988 50.793 52.037 -0.426 0.000 0.728 100 A CB 1.362 19.657 19.000 -1.175 0.000 1.317 100 A HN 1.151 nan 8.150 nan 0.000 0.414 101 R N -0.546 119.923 120.500 -0.052 0.000 2.854 101 R HA 0.837 5.177 4.340 -0.000 0.000 0.271 101 R C -1.486 174.901 176.300 0.145 0.000 0.996 101 R CA -0.453 55.672 56.100 0.042 0.000 0.961 101 R CB 1.809 32.092 30.300 -0.028 0.000 1.182 101 R HN 0.400 nan 8.270 nan 0.000 0.479 102 T N 2.223 116.930 114.554 0.256 0.000 2.892 102 T HA 0.283 4.632 4.350 -0.000 0.000 0.311 102 T C 0.001 174.898 174.700 0.327 0.000 1.033 102 T CA -0.733 61.547 62.100 0.300 0.000 0.991 102 T CB 1.143 70.288 68.868 0.462 0.000 0.981 102 T HN 0.540 nan 8.240 nan 0.000 0.457 103 V N 2.471 122.454 119.914 0.115 0.000 3.083 103 V HA 0.478 4.598 4.120 -0.000 0.000 0.306 103 V C 1.802 177.782 176.094 -0.190 0.000 1.077 103 V CA -0.642 61.681 62.300 0.039 0.000 1.073 103 V CB 0.804 32.567 31.823 -0.101 0.000 1.081 103 V HN 0.834 nan 8.190 nan 0.000 0.474 104 R N 1.864 122.076 120.500 -0.480 0.000 2.091 104 R HA 0.157 4.497 4.340 -0.000 0.000 0.238 104 R C 1.079 177.115 176.300 -0.440 0.000 1.136 104 R CA 1.469 56.953 56.100 -1.028 0.000 0.959 104 R CB -0.758 29.105 30.300 -0.728 0.000 0.856 104 R HN 1.696 nan 8.270 nan 0.000 0.437 105 G N -1.507 107.161 108.800 -0.219 0.000 2.814 105 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.677 105 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.677 105 G C 0.115 174.999 174.900 -0.027 0.000 1.429 105 G CA -0.169 44.861 45.100 -0.117 0.000 0.868 105 G HN 0.284 nan 8.290 nan 0.000 0.553 106 S N 0.100 115.779 115.700 -0.035 0.000 2.501 106 S HA 0.124 4.594 4.470 -0.000 0.000 0.220 106 S C 1.102 175.664 174.600 -0.063 0.000 0.997 106 S CA 1.289 59.490 58.200 0.001 0.000 0.919 106 S CB -0.019 63.170 63.200 -0.019 0.000 0.778 106 S HN 0.587 nan 8.310 nan 0.000 0.523 107 K N 1.693 121.994 120.400 -0.164 0.000 2.156 107 K HA 0.568 4.888 4.320 -0.000 0.000 0.254 107 K C -0.169 176.138 176.600 -0.489 0.000 0.950 107 K CA -0.494 55.637 56.287 -0.260 0.000 0.849 107 K CB 0.886 33.281 32.500 -0.175 0.000 1.100 107 K HN 0.028 nan 8.250 nan 0.000 0.434 108 K N 2.536 122.607 120.400 -0.548 0.000 2.350 108 K HA 0.187 4.507 4.320 -0.000 0.000 0.279 108 K C -2.120 174.295 176.600 -0.308 0.000 1.027 108 K CA -1.283 54.671 56.287 -0.556 0.000 0.969 108 K CB -0.878 31.375 32.500 -0.411 0.000 0.954 108 K HN 0.506 nan 8.250 nan 0.000 0.474 109 P HA 0.208 nan 4.420 nan 0.000 0.282 109 P C -1.047 176.077 177.300 -0.293 0.000 1.262 109 P CA -0.455 62.493 63.100 -0.252 0.000 0.773 109 P CB 0.073 31.681 31.700 -0.153 0.000 0.879 110 Y N 2.294 122.499 120.300 -0.158 0.000 2.712 110 Y HA -0.016 4.533 4.550 -0.000 0.000 0.333 110 Y C 1.377 177.087 175.900 -0.317 0.000 1.225 110 Y CA 0.832 58.780 58.100 -0.253 0.000 1.499 110 Y CB -0.274 38.085 38.460 -0.169 0.000 1.288 110 Y HN 0.385 nan 8.280 nan 0.000 0.575 111 F N -0.442 119.361 119.950 -0.245 0.000 2.794 111 F HA -0.389 4.138 4.527 -0.000 0.000 0.335 111 F C 0.972 176.338 175.800 -0.722 0.000 0.653 111 F CA 0.665 58.282 58.000 -0.638 0.000 1.266 111 F CB -2.144 36.126 39.000 -1.216 0.000 1.666 111 F HN 0.493 nan 8.300 nan 0.000 0.314 112 S N -1.279 114.220 115.700 -0.335 0.000 3.614 112 S HA 0.018 4.488 4.470 -0.000 0.000 0.360 112 S C 1.401 175.876 174.600 -0.208 0.000 1.023 112 S CA 1.184 59.245 58.200 -0.233 0.000 1.114 112 S CB -1.698 61.404 63.200 -0.163 0.000 0.907 112 S HN 2.237 nan 8.310 nan 0.000 0.470 113 G N 0.383 109.031 108.800 -0.252 0.000 2.203 113 G HA2 -0.358 3.601 3.960 -0.000 0.000 0.263 113 G HA3 -0.358 3.601 3.960 -0.000 0.000 0.263 113 G C 0.256 175.206 174.900 0.083 0.000 1.012 113 G CA 0.309 45.370 45.100 -0.064 0.000 0.749 113 G HN 1.108 nan 8.290 nan 0.000 0.512 114 W N -2.588 118.655 121.300 -0.095 0.000 5.121 114 W HA -0.213 4.447 4.660 -0.000 0.000 0.372 114 W C 1.101 177.536 176.519 -0.140 0.000 1.394 114 W CA 0.412 57.673 57.345 -0.139 0.000 0.885 114 W CB -2.037 27.251 29.460 -0.288 0.000 2.520 114 W HN 1.521 nan 8.180 nan 0.000 1.455 115 A N 0.901 123.718 122.820 -0.004 0.000 2.540 115 A HA 0.359 4.679 4.320 -0.000 0.000 0.239 115 A C 0.603 178.206 177.584 0.032 0.000 1.061 115 A CA 0.472 52.515 52.037 0.010 0.000 0.758 115 A CB 0.250 19.250 19.000 -0.001 0.000 0.991 115 A HN 0.238 nan 8.150 nan 0.000 0.502 116 M N 2.987 122.616 119.600 0.049 0.000 2.206 116 M HA 0.141 4.621 4.480 -0.000 0.000 0.353 116 M C 0.012 176.407 176.300 0.157 0.000 1.242 116 M CA -0.210 55.084 55.300 -0.010 0.000 1.179 116 M CB 0.663 33.072 32.600 -0.317 0.000 1.374 116 M HN 0.883 nan 8.290 nan 0.000 0.427 117 D N 1.094 121.559 120.400 0.108 0.000 2.289 117 D HA -0.080 4.559 4.640 -0.000 0.000 0.207 117 D C -0.207 176.241 176.300 0.247 0.000 0.966 117 D CA 0.837 54.926 54.000 0.150 0.000 0.868 117 D CB 0.249 41.090 40.800 0.069 0.000 0.943 117 D HN 0.438 nan 8.370 nan 0.000 0.514 118 Y N -0.564 119.775 120.300 0.066 0.000 2.457 118 Y HA 0.446 4.995 4.550 -0.000 0.000 0.343 118 Y C -1.937 174.027 175.900 0.107 0.000 0.994 118 Y CA -1.486 56.690 58.100 0.126 0.000 1.031 118 Y CB 1.249 39.707 38.460 -0.002 0.000 1.246 118 Y HN -0.207 nan 8.280 nan 0.000 0.449 119 W N 4.114 125.041 121.300 -0.622 0.000 2.702 119 W HA 0.686 5.346 4.660 -0.001 0.000 0.331 119 W C 0.335 176.641 176.519 -0.355 0.000 1.049 119 W CA -1.191 55.951 57.345 -0.339 0.000 1.230 119 W CB 1.561 30.836 29.460 -0.308 0.000 1.408 119 W HN 0.844 nan 8.180 nan 0.000 0.492 120 G N 1.369 110.271 108.800 0.171 0.000 2.716 120 G HA2 0.070 4.029 3.960 -0.000 0.000 0.251 120 G HA3 0.070 4.029 3.960 -0.000 0.000 0.251 120 G C 0.442 175.532 174.900 0.317 0.000 1.224 120 G CA -0.264 44.973 45.100 0.228 0.000 0.891 120 G HN 0.471 nan 8.290 nan 0.000 0.561 121 Q N -0.241 119.719 119.800 0.265 0.000 2.425 121 Q HA 0.216 4.555 4.340 -0.000 0.000 0.204 121 Q C 1.261 177.435 176.000 0.291 0.000 0.933 121 Q CA 0.826 56.801 55.803 0.287 0.000 0.939 121 Q CB 0.262 29.102 28.738 0.170 0.000 1.044 121 Q HN 1.173 nan 8.270 nan 0.000 0.513 122 G N 0.448 109.374 108.800 0.209 0.000 2.662 122 G HA2 -0.162 3.797 3.960 -0.000 0.000 0.686 122 G HA3 -0.162 3.797 3.960 -0.000 0.000 0.686 122 G C -0.848 174.048 174.900 -0.006 0.000 1.271 122 G CA -0.239 44.821 45.100 -0.068 0.000 0.816 122 G HN 0.080 nan 8.290 nan 0.000 0.608 123 T N 0.128 114.686 114.554 0.006 0.000 2.937 123 T HA 0.533 4.882 4.350 -0.000 0.000 0.297 123 T C -0.255 174.469 174.700 0.040 0.000 0.991 123 T CA -0.365 61.758 62.100 0.037 0.000 0.990 123 T CB 1.032 69.944 68.868 0.074 0.000 0.991 123 T HN 1.596 nan 8.240 nan 0.000 0.440 124 L N 6.714 127.943 121.223 0.010 0.000 2.410 124 L HA 0.564 4.904 4.340 -0.000 0.000 0.273 124 L C -0.750 176.137 176.870 0.028 0.000 1.144 124 L CA 0.329 55.186 54.840 0.027 0.000 0.863 124 L CB 0.549 42.604 42.059 -0.006 0.000 1.140 124 L HN 0.470 nan 8.230 nan 0.000 0.463 125 V N 4.828 124.792 119.914 0.083 0.000 2.384 125 V HA 0.446 4.566 4.120 -0.000 0.000 0.287 125 V C 0.027 176.165 176.094 0.073 0.000 1.020 125 V CA -0.461 61.853 62.300 0.023 0.000 0.850 125 V CB 1.564 33.336 31.823 -0.085 0.000 0.987 125 V HN 0.864 nan 8.190 nan 0.000 0.436 126 T N 4.636 119.213 114.554 0.038 0.000 2.791 126 T HA 0.445 4.795 4.350 -0.000 0.000 0.288 126 T C -0.265 174.487 174.700 0.087 0.000 0.999 126 T CA -0.368 61.774 62.100 0.069 0.000 0.952 126 T CB 1.400 70.284 68.868 0.028 0.000 0.938 126 T HN 0.306 nan 8.240 nan 0.000 0.444 127 V N 3.598 123.579 119.914 0.111 0.000 2.348 127 V HA 0.714 4.834 4.120 -0.000 0.000 0.270 127 V C 0.249 176.427 176.094 0.139 0.000 1.037 127 V CA -0.280 62.083 62.300 0.105 0.000 0.872 127 V CB 0.710 32.591 31.823 0.096 0.000 1.002 127 V HN 0.939 nan 8.190 nan 0.000 0.464 128 S N 2.954 118.745 115.700 0.153 0.000 2.552 128 S HA 0.390 4.860 4.470 -0.000 0.000 0.272 128 S C 0.553 175.228 174.600 0.124 0.000 1.150 128 S CA 0.124 58.427 58.200 0.171 0.000 0.849 128 S CB 2.128 65.533 63.200 0.341 0.000 1.113 128 S HN 0.880 nan 8.310 nan 0.000 0.458 129 S N 1.717 117.453 115.700 0.059 0.000 2.556 129 S HA 0.506 4.976 4.470 -0.000 0.000 0.216 129 S C 0.750 175.343 174.600 -0.011 0.000 0.970 129 S CA 0.211 58.428 58.200 0.027 0.000 0.912 129 S CB -0.051 63.151 63.200 0.005 0.000 0.790 129 S HN 1.175 nan 8.310 nan 0.000 0.504 130 A N 1.800 124.573 122.820 -0.079 0.000 2.425 130 A HA 0.621 4.941 4.320 -0.000 0.000 0.249 130 A C 0.499 178.072 177.584 -0.018 0.000 1.084 130 A CA -0.388 51.499 52.037 -0.250 0.000 0.781 130 A CB 0.202 18.674 19.000 -0.880 0.000 1.019 130 A HN 0.378 nan 8.150 nan 0.000 0.490 131 S N 0.720 116.420 115.700 -0.000 0.000 2.592 131 S HA 0.399 4.869 4.470 -0.000 0.000 0.271 131 S C 0.852 175.624 174.600 0.287 0.000 1.326 131 S CA 0.070 58.345 58.200 0.125 0.000 1.024 131 S CB 0.641 63.885 63.200 0.072 0.000 0.921 131 S HN 1.026 nan 8.310 nan 0.000 0.527 132 T N 0.456 115.188 114.554 0.295 0.000 2.934 132 T HA 0.242 4.592 4.350 -0.000 0.000 0.306 132 T C -0.390 174.485 174.700 0.291 0.000 1.042 132 T CA -0.313 61.991 62.100 0.340 0.000 1.145 132 T CB 0.059 69.055 68.868 0.212 0.000 0.982 132 T HN 0.595 nan 8.240 nan 0.000 0.544 133 K N 1.783 122.398 120.400 0.357 0.000 2.513 133 K HA 0.543 4.862 4.320 -0.000 0.000 0.251 133 K C 0.114 176.862 176.600 0.247 0.000 0.939 133 K CA -0.811 55.628 56.287 0.252 0.000 0.793 133 K CB 1.724 34.342 32.500 0.196 0.000 1.241 133 K HN 0.913 nan 8.250 nan 0.000 0.431 134 G N 3.840 112.758 108.800 0.197 0.000 2.476 134 G HA2 0.365 4.325 3.960 -0.000 0.000 0.269 134 G HA3 0.365 4.325 3.960 -0.000 0.000 0.269 134 G C -2.430 172.497 174.900 0.046 0.000 1.195 134 G CA -1.069 44.113 45.100 0.137 0.000 0.843 134 G HN 0.426 nan 8.290 nan 0.000 0.545 135 P HA 0.253 nan 4.420 nan 0.000 0.276 135 P C -0.460 176.803 177.300 -0.062 0.000 1.252 135 P CA -0.416 62.693 63.100 0.014 0.000 0.802 135 P CB 1.340 33.029 31.700 -0.018 0.000 1.035 136 S N 0.146 115.780 115.700 -0.112 0.000 2.462 136 S HA 0.385 4.855 4.470 -0.000 0.000 0.294 136 S C -0.067 174.166 174.600 -0.611 0.000 1.144 136 S CA -0.645 57.348 58.200 -0.346 0.000 1.088 136 S CB 0.792 63.795 63.200 -0.328 0.000 1.009 136 S HN 0.184 nan 8.310 nan 0.000 0.484 137 V N 4.419 123.971 119.914 -0.603 0.000 2.427 137 V HA 0.551 4.671 4.120 -0.000 0.000 0.286 137 V C -0.925 174.788 176.094 -0.636 0.000 1.034 137 V CA -0.458 61.552 62.300 -0.482 0.000 0.893 137 V CB 0.463 32.143 31.823 -0.238 0.000 0.982 137 V HN 0.732 nan 8.190 nan 0.000 0.452 138 F N 5.457 125.431 119.950 0.039 0.000 2.546 138 F HA 0.673 5.200 4.527 -0.001 0.000 0.320 138 F C -2.291 173.548 175.800 0.065 0.000 1.076 138 F CA -2.833 55.196 58.000 0.047 0.000 0.928 138 F CB 1.970 40.998 39.000 0.048 0.000 1.189 138 F HN 0.281 nan 8.300 nan 0.000 0.465 139 P HA 0.338 nan 4.420 nan 0.000 0.282 139 P C -1.053 176.361 177.300 0.190 0.000 1.249 139 P CA -0.344 62.878 63.100 0.203 0.000 0.806 139 P CB 1.489 33.290 31.700 0.168 0.000 0.984 140 L N 1.900 123.235 121.223 0.187 0.000 2.321 140 L HA 0.460 4.800 4.340 -0.000 0.000 0.272 140 L C 0.866 177.804 176.870 0.113 0.000 1.050 140 L CA -0.892 54.032 54.840 0.141 0.000 0.893 140 L CB 0.574 42.724 42.059 0.151 0.000 1.272 140 L HN 0.371 nan 8.230 nan 0.000 0.435 141 A N 5.034 127.909 122.820 0.093 0.000 2.511 141 A HA 0.397 4.717 4.320 -0.000 0.000 0.242 141 A C -2.057 175.555 177.584 0.047 0.000 1.069 141 A CA -0.805 51.277 52.037 0.076 0.000 0.763 141 A CB -0.449 18.591 19.000 0.067 0.000 1.001 141 A HN 0.413 nan 8.150 nan 0.000 0.498 142 P HA 0.260 nan 4.420 nan 0.000 0.271 142 P C 0.529 177.840 177.300 0.019 0.000 1.226 142 P CA 0.710 63.814 63.100 0.008 0.000 0.765 142 P CB 1.171 32.866 31.700 -0.008 0.000 0.835 143 S N 2.195 117.903 115.700 0.013 0.000 2.470 143 S HA 0.002 4.472 4.470 -0.000 0.000 0.222 143 S C 1.169 175.775 174.600 0.011 0.000 1.024 143 S CA 0.203 58.411 58.200 0.014 0.000 0.931 143 S CB -0.135 63.072 63.200 0.012 0.000 0.791 143 S HN 0.496 nan 8.310 nan 0.000 0.513 144 S N 1.983 117.686 115.700 0.005 0.000 2.525 144 S HA 0.216 4.686 4.470 -0.000 0.000 0.285 144 S C -0.103 174.503 174.600 0.010 0.000 1.283 144 S CA -0.412 57.791 58.200 0.004 0.000 1.072 144 S CB -0.001 63.197 63.200 -0.004 0.000 0.867 144 S HN 0.426 nan 8.310 nan 0.000 0.492 145 K N 3.386 123.793 120.400 0.011 0.000 2.401 145 K HA 0.045 4.364 4.320 -0.000 0.000 0.278 145 K C 1.652 178.262 176.600 0.017 0.000 1.018 145 K CA 0.258 56.554 56.287 0.015 0.000 0.981 145 K CB 0.529 33.037 32.500 0.013 0.000 0.933 145 K HN 0.855 nan 8.250 nan 0.000 0.477 146 S N 1.107 116.820 115.700 0.023 0.000 2.419 146 S HA -0.172 4.298 4.470 -0.000 0.000 0.235 146 S C 1.561 176.173 174.600 0.020 0.000 1.019 146 S CA 1.787 60.003 58.200 0.026 0.000 0.982 146 S CB -0.545 62.674 63.200 0.032 0.000 0.789 146 S HN 0.740 nan 8.310 nan 0.000 0.490 147 T N 0.996 115.560 114.554 0.016 0.000 3.118 147 T HA 0.065 4.415 4.350 -0.000 0.000 0.260 147 T C 1.967 176.673 174.700 0.010 0.000 1.139 147 T CA 0.788 62.896 62.100 0.013 0.000 1.085 147 T CB -0.488 68.387 68.868 0.011 0.000 0.934 147 T HN 0.680 nan 8.240 nan 0.000 0.518 148 S N 1.600 117.306 115.700 0.010 0.000 2.399 148 S HA 0.175 4.645 4.470 -0.000 0.000 0.231 148 S C 2.249 176.853 174.600 0.006 0.000 1.022 148 S CA 0.957 59.161 58.200 0.007 0.000 0.983 148 S CB -1.055 62.148 63.200 0.006 0.000 0.803 148 S HN 1.065 nan 8.310 nan 0.000 0.480 149 G N 0.123 108.927 108.800 0.007 0.000 2.179 149 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.260 149 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.260 149 G C 0.500 175.402 174.900 0.003 0.000 0.977 149 G CA 0.310 45.413 45.100 0.006 0.000 0.641 149 G HN 1.118 nan 8.290 nan 0.000 0.533 150 G N -1.331 107.470 108.800 0.002 0.000 3.194 150 G HA2 0.633 4.593 3.960 -0.000 0.000 0.160 150 G HA3 0.633 4.593 3.960 -0.000 0.000 0.160 150 G C -0.283 174.613 174.900 -0.006 0.000 1.267 150 G CA 0.603 45.702 45.100 -0.002 0.000 0.962 150 G HN 0.634 nan 8.290 nan 0.000 0.612 151 T N 0.390 114.938 114.554 -0.011 0.000 2.823 151 T HA 0.638 4.987 4.350 -0.000 0.000 0.279 151 T C -0.335 174.348 174.700 -0.029 0.000 0.998 151 T CA 0.003 62.090 62.100 -0.022 0.000 0.994 151 T CB 1.511 70.365 68.868 -0.023 0.000 0.960 151 T HN 0.758 nan 8.240 nan 0.000 0.448 152 A N 2.153 124.944 122.820 -0.049 0.000 2.303 152 A HA 0.818 5.138 4.320 -0.000 0.000 0.320 152 A C -0.010 177.512 177.584 -0.104 0.000 1.192 152 A CA -0.791 51.209 52.037 -0.062 0.000 0.821 152 A CB 0.607 19.571 19.000 -0.060 0.000 1.188 152 A HN 0.997 nan 8.150 nan 0.000 0.492 153 A N 2.430 125.202 122.820 -0.079 0.000 2.290 153 A HA 0.731 5.050 4.320 -0.000 0.000 0.310 153 A C -0.270 177.254 177.584 -0.100 0.000 1.202 153 A CA -0.368 51.613 52.037 -0.093 0.000 0.837 153 A CB 0.083 19.065 19.000 -0.031 0.000 1.139 153 A HN 1.843 nan 8.150 nan 0.000 0.509 154 L N 0.208 121.330 121.223 -0.168 0.000 2.341 154 L HA 1.095 5.435 4.340 -0.000 0.000 0.254 154 L C -0.018 176.805 176.870 -0.078 0.000 1.040 154 L CA -0.284 54.484 54.840 -0.119 0.000 0.837 154 L CB 1.817 43.761 42.059 -0.192 0.000 1.425 154 L HN 1.107 nan 8.230 nan 0.000 0.414 155 G N -1.102 107.779 108.800 0.135 0.000 2.489 155 G HA2 0.553 4.512 3.960 -0.000 0.000 0.305 155 G HA3 0.553 4.512 3.960 -0.000 0.000 0.305 155 G C -2.069 173.123 174.900 0.487 0.000 1.311 155 G CA -0.473 44.858 45.100 0.384 0.000 0.813 155 G HN 0.799 nan 8.290 nan 0.000 0.480 156 c N -0.263 118.606 118.600 0.449 0.000 2.482 156 c HA 0.661 5.230 4.570 -0.000 0.000 0.317 156 c C -0.263 173.958 174.090 0.219 0.000 1.197 156 c CA -0.600 55.872 56.329 0.238 0.000 1.432 156 c CB 0.653 43.185 42.510 0.037 0.000 2.062 156 c HN 0.785 nan 8.230 nan 0.000 0.471 157 L N 4.810 126.167 121.223 0.222 0.000 2.281 157 L HA 0.581 4.920 4.340 -0.000 0.000 0.285 157 L C -0.403 176.584 176.870 0.196 0.000 1.074 157 L CA 0.415 55.400 54.840 0.242 0.000 0.817 157 L CB 0.830 43.073 42.059 0.307 0.000 1.168 157 L HN 0.532 nan 8.230 nan 0.000 0.434 158 V N 5.922 125.941 119.914 0.175 0.000 2.277 158 V HA 0.408 4.528 4.120 -0.000 0.000 0.269 158 V C 0.047 176.288 176.094 0.244 0.000 1.036 158 V CA -0.649 61.729 62.300 0.131 0.000 0.821 158 V CB 0.576 32.447 31.823 0.080 0.000 1.052 158 V HN 0.753 nan 8.190 nan 0.000 0.462 159 K N 3.241 123.773 120.400 0.219 0.000 2.292 159 K HA 0.487 4.807 4.320 -0.000 0.000 0.257 159 K C -0.906 175.820 176.600 0.211 0.000 0.940 159 K CA -0.458 55.979 56.287 0.250 0.000 0.811 159 K CB 0.992 33.707 32.500 0.359 0.000 1.120 159 K HN 0.616 nan 8.250 nan 0.000 0.428 160 D N 2.705 123.191 120.400 0.144 0.000 3.241 160 D HA -0.205 4.435 4.640 -0.000 0.000 0.248 160 D C -1.324 175.055 176.300 0.133 0.000 1.093 160 D CA 1.175 55.226 54.000 0.084 0.000 0.940 160 D CB -1.313 39.544 40.800 0.094 0.000 0.980 160 D HN 0.521 nan 8.370 nan 0.000 0.421 161 Y N -1.108 119.230 120.300 0.063 0.000 2.602 161 Y HA 0.834 5.384 4.550 -0.001 0.000 0.342 161 Y C -1.083 174.948 175.900 0.218 0.000 1.029 161 Y CA -1.734 56.354 58.100 -0.021 0.000 1.080 161 Y CB 1.643 39.885 38.460 -0.364 0.000 1.284 161 Y HN 0.017 nan 8.280 nan 0.000 0.485 162 F N 3.184 123.274 119.950 0.233 0.000 2.635 162 F HA 0.684 5.210 4.527 -0.000 0.000 0.314 162 F C -3.082 172.977 175.800 0.432 0.000 1.119 162 F CA -2.084 56.109 58.000 0.322 0.000 1.000 162 F CB 2.467 41.587 39.000 0.200 0.000 1.278 162 F HN 0.451 nan 8.300 nan 0.000 0.446 163 P HA 0.239 nan 4.420 nan 0.000 0.301 163 P C -1.021 176.212 177.300 -0.112 0.000 1.309 163 P CA -0.321 62.263 63.100 -0.860 0.000 0.782 163 P CB 1.071 32.199 31.700 -0.953 0.000 1.282 164 E N 0.413 120.413 120.200 -0.333 0.000 2.436 164 E HA 0.124 4.473 4.350 -0.000 0.000 0.262 164 E C -1.790 174.755 176.600 -0.093 0.000 1.063 164 E CA -0.529 55.762 56.400 -0.183 0.000 0.944 164 E CB -0.428 29.069 29.700 -0.339 0.000 0.950 164 E HN 0.418 nan 8.360 nan 0.000 0.444 165 P HA 0.307 nan 4.420 nan 0.000 0.288 165 P C -0.903 176.373 177.300 -0.041 0.000 1.300 165 P CA -0.679 62.400 63.100 -0.035 0.000 0.910 165 P CB 1.383 33.054 31.700 -0.049 0.000 1.256 166 V N -2.679 117.135 119.914 -0.168 0.000 2.815 166 V HA 0.873 4.993 4.120 -0.000 0.000 0.314 166 V C -0.174 175.840 176.094 -0.133 0.000 1.064 166 V CA -0.616 61.539 62.300 -0.242 0.000 0.952 166 V CB 1.152 32.620 31.823 -0.591 0.000 1.020 166 V HN 0.780 nan 8.190 nan 0.000 0.439 167 T N 0.762 115.249 114.554 -0.112 0.000 2.888 167 T HA 0.833 5.183 4.350 -0.000 0.000 0.284 167 T C -0.611 174.029 174.700 -0.099 0.000 1.017 167 T CA -0.698 61.355 62.100 -0.079 0.000 1.022 167 T CB 1.571 70.404 68.868 -0.059 0.000 1.013 167 T HN 1.005 nan 8.240 nan 0.000 0.465 168 V N 2.537 122.403 119.914 -0.081 0.000 2.638 168 V HA 0.799 4.919 4.120 -0.000 0.000 0.306 168 V C 0.027 176.049 176.094 -0.119 0.000 1.052 168 V CA -0.749 61.471 62.300 -0.134 0.000 0.885 168 V CB 1.679 33.434 31.823 -0.114 0.000 0.999 168 V HN 1.325 nan 8.190 nan 0.000 0.424 169 S N 2.415 117.986 115.700 -0.214 0.000 2.704 169 S HA 0.843 5.312 4.470 -0.000 0.000 0.296 169 S C -1.873 172.522 174.600 -0.341 0.000 1.138 169 S CA -0.811 57.313 58.200 -0.127 0.000 0.875 169 S CB 2.010 65.190 63.200 -0.034 0.000 1.151 169 S HN 0.537 nan 8.310 nan 0.000 0.500 170 W N 0.763 122.074 121.300 0.018 0.000 2.739 170 W HA 0.546 5.206 4.660 -0.000 0.000 0.331 170 W C -0.252 176.295 176.519 0.047 0.000 1.049 170 W CA -0.280 57.092 57.345 0.045 0.000 1.234 170 W CB 1.051 30.544 29.460 0.056 0.000 1.404 170 W HN 0.835 nan 8.180 nan 0.000 0.477 171 N N 1.823 120.676 118.700 0.255 0.000 2.727 171 N HA -0.238 4.502 4.740 -0.000 0.000 0.249 171 N C 0.162 175.722 175.510 0.084 0.000 1.048 171 N CA 1.691 54.832 53.050 0.152 0.000 0.714 171 N CB -1.703 36.882 38.487 0.164 0.000 0.959 171 N HN 0.531 nan 8.380 nan 0.000 0.544 172 S N -2.630 113.097 115.700 0.045 0.000 3.641 172 S HA -0.139 4.330 4.470 -0.000 0.000 0.346 172 S C 1.352 175.973 174.600 0.034 0.000 1.074 172 S CA 1.824 60.036 58.200 0.019 0.000 1.026 172 S CB -1.549 61.657 63.200 0.009 0.000 0.908 172 S HN 1.623 nan 8.310 nan 0.000 0.479 173 G N -0.586 108.252 108.800 0.062 0.000 2.175 173 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.244 173 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.244 173 G C 0.870 175.812 174.900 0.070 0.000 0.982 173 G CA 0.875 46.014 45.100 0.065 0.000 0.641 173 G HN 1.674 nan 8.290 nan 0.000 0.527 174 A N -0.862 122.004 122.820 0.076 0.000 2.015 174 A HA 0.505 4.824 4.320 -0.000 0.000 0.219 174 A C 1.278 178.912 177.584 0.082 0.000 1.163 174 A CA 1.722 53.798 52.037 0.065 0.000 0.646 174 A CB 0.032 19.064 19.000 0.053 0.000 0.806 174 A HN 1.300 nan 8.150 nan 0.000 0.448 175 L N 1.119 122.422 121.223 0.133 0.000 2.283 175 L HA 0.412 4.752 4.340 -0.000 0.000 0.281 175 L C 1.021 177.954 176.870 0.105 0.000 1.033 175 L CA 0.775 55.691 54.840 0.127 0.000 0.848 175 L CB 1.019 43.196 42.059 0.197 0.000 1.226 175 L HN 0.284 nan 8.230 nan 0.000 0.429 176 T N -0.976 113.603 114.554 0.040 0.000 2.978 176 T HA 0.151 4.500 4.350 -0.000 0.000 0.248 176 T C 0.878 175.545 174.700 -0.055 0.000 1.018 176 T CA 0.403 62.509 62.100 0.011 0.000 1.026 176 T CB -0.049 68.828 68.868 0.013 0.000 1.032 176 T HN 0.456 nan 8.240 nan 0.000 0.485 177 S N 0.843 116.508 115.700 -0.059 0.000 2.510 177 S HA 0.456 4.926 4.470 -0.000 0.000 0.279 177 S C 1.514 176.020 174.600 -0.156 0.000 1.284 177 S CA 0.528 58.674 58.200 -0.090 0.000 1.059 177 S CB -0.445 62.721 63.200 -0.056 0.000 0.901 177 S HN 1.325 nan 8.310 nan 0.000 0.491 178 G N 3.080 111.755 108.800 -0.208 0.000 2.148 178 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.254 178 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.254 178 G C 0.059 174.697 174.900 -0.437 0.000 0.981 178 G CA 0.144 45.072 45.100 -0.285 0.000 0.670 178 G HN 0.944 nan 8.290 nan 0.000 0.528 179 V N 2.140 121.800 119.914 -0.424 0.000 2.546 179 V HA 0.541 4.661 4.120 -0.000 0.000 0.284 179 V C 0.182 175.955 176.094 -0.535 0.000 1.050 179 V CA -0.519 61.545 62.300 -0.393 0.000 0.981 179 V CB 1.409 33.131 31.823 -0.168 0.000 0.990 179 V HN 0.363 nan 8.190 nan 0.000 0.474 180 H N 2.103 121.076 119.070 -0.161 0.000 2.906 180 H HA 0.351 4.907 4.556 -0.001 0.000 0.324 180 H C -0.522 174.598 175.328 -0.346 0.000 0.973 180 H CA -0.453 55.404 56.048 -0.317 0.000 1.321 180 H CB 1.813 31.276 29.762 -0.499 0.000 1.535 180 H HN 0.546 nan 8.280 nan 0.000 0.518 181 T N 4.822 119.302 114.554 -0.123 0.000 2.743 181 T HA 0.276 4.625 4.350 -0.000 0.000 0.292 181 T C 0.392 175.030 174.700 -0.104 0.000 0.972 181 T CA -0.483 61.600 62.100 -0.028 0.000 0.967 181 T CB 0.070 68.980 68.868 0.070 0.000 0.926 181 T HN 0.158 nan 8.240 nan 0.000 0.459 182 F N 3.868 123.901 119.950 0.139 0.000 2.418 182 F HA 0.353 4.880 4.527 -0.000 0.000 0.341 182 F C -1.613 174.252 175.800 0.108 0.000 1.120 182 F CA -2.283 55.783 58.000 0.110 0.000 1.232 182 F CB -0.036 39.024 39.000 0.100 0.000 1.175 182 F HN 0.343 nan 8.300 nan 0.000 0.569 183 P HA 0.090 nan 4.420 nan 0.000 0.267 183 P C -0.840 176.598 177.300 0.229 0.000 1.200 183 P CA -0.237 62.984 63.100 0.201 0.000 0.772 183 P CB 0.372 32.171 31.700 0.165 0.000 0.855 184 A N 2.716 125.666 122.820 0.216 0.000 2.531 184 A HA 0.348 4.667 4.320 -0.000 0.000 0.236 184 A C 0.283 178.018 177.584 0.253 0.000 1.062 184 A CA -0.100 52.094 52.037 0.261 0.000 0.760 184 A CB -0.363 18.789 19.000 0.254 0.000 0.995 184 A HN 0.478 nan 8.150 nan 0.000 0.501 185 V N 1.491 121.532 119.914 0.213 0.000 2.483 185 V HA 0.641 4.761 4.120 -0.000 0.000 0.295 185 V C -0.110 176.026 176.094 0.070 0.000 1.035 185 V CA -1.154 61.230 62.300 0.140 0.000 0.896 185 V CB 1.199 33.059 31.823 0.061 0.000 0.986 185 V HN 0.799 nan 8.190 nan 0.000 0.447 186 L N 4.601 125.790 121.223 -0.057 0.000 2.462 186 L HA 0.342 4.682 4.340 -0.000 0.000 0.272 186 L C 0.529 177.275 176.870 -0.208 0.000 1.166 186 L CA 0.886 55.502 54.840 -0.373 0.000 0.880 186 L CB 0.395 42.240 42.059 -0.357 0.000 1.142 186 L HN 0.899 nan 8.230 nan 0.000 0.473 187 Q N 1.708 121.373 119.800 -0.226 0.000 2.256 187 Q HA 0.230 4.570 4.340 -0.000 0.000 0.232 187 Q C 1.302 177.220 176.000 -0.137 0.000 0.965 187 Q CA 0.228 55.949 55.803 -0.138 0.000 0.908 187 Q CB 1.020 29.693 28.738 -0.108 0.000 1.209 187 Q HN 0.807 nan 8.270 nan 0.000 0.489 188 S N -0.437 115.207 115.700 -0.094 0.000 2.419 188 S HA -0.206 4.264 4.470 -0.000 0.000 0.235 188 S C 1.770 176.315 174.600 -0.093 0.000 1.019 188 S CA 1.419 59.569 58.200 -0.083 0.000 0.982 188 S CB -0.492 62.673 63.200 -0.059 0.000 0.789 188 S HN 0.681 nan 8.310 nan 0.000 0.490 189 S N 1.134 116.777 115.700 -0.094 0.000 2.465 189 S HA 0.218 4.687 4.470 -0.000 0.000 0.241 189 S C 1.800 176.320 174.600 -0.134 0.000 1.000 189 S CA 0.811 58.954 58.200 -0.095 0.000 0.964 189 S CB -1.189 61.967 63.200 -0.074 0.000 0.763 189 S HN 1.580 nan 8.310 nan 0.000 0.512 190 G N 0.274 108.969 108.800 -0.176 0.000 2.157 190 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.248 190 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.248 190 G C -0.147 174.596 174.900 -0.263 0.000 0.979 190 G CA 0.257 45.213 45.100 -0.239 0.000 0.650 190 G HN 0.545 nan 8.290 nan 0.000 0.529 191 L N -0.501 120.591 121.223 -0.218 0.000 2.330 191 L HA 0.736 5.076 4.340 -0.000 0.000 0.271 191 L C 0.302 176.984 176.870 -0.313 0.000 1.013 191 L CA -1.588 53.164 54.840 -0.147 0.000 0.816 191 L CB 1.185 43.209 42.059 -0.058 0.000 1.287 191 L HN 0.062 nan 8.230 nan 0.000 0.435 192 Y N 0.162 120.241 120.300 -0.367 0.000 2.403 192 Y HA 0.539 5.089 4.550 -0.000 0.000 0.323 192 Y C 0.479 176.056 175.900 -0.538 0.000 1.226 192 Y CA -0.042 57.721 58.100 -0.562 0.000 1.235 192 Y CB 1.960 39.826 38.460 -0.990 0.000 1.248 192 Y HN 0.484 nan 8.280 nan 0.000 0.489 193 S N 2.048 117.720 115.700 -0.047 0.000 2.533 193 S HA 0.808 5.278 4.470 -0.000 0.000 0.271 193 S C -1.850 172.875 174.600 0.208 0.000 1.143 193 S CA -0.628 57.637 58.200 0.109 0.000 0.891 193 S CB 0.593 63.840 63.200 0.078 0.000 1.105 193 S HN 0.597 nan 8.310 nan 0.000 0.468 194 L N 0.721 122.110 121.223 0.276 0.000 2.630 194 L HA 0.946 5.286 4.340 -0.000 0.000 0.258 194 L C -0.706 176.317 176.870 0.255 0.000 1.072 194 L CA -0.584 54.416 54.840 0.267 0.000 0.885 194 L CB 1.346 43.590 42.059 0.308 0.000 1.502 194 L HN 0.439 nan 8.230 nan 0.000 0.406 195 S N -0.302 115.586 115.700 0.315 0.000 2.548 195 S HA 0.785 5.255 4.470 -0.000 0.000 0.286 195 S C -1.123 173.751 174.600 0.457 0.000 1.098 195 S CA -0.543 57.868 58.200 0.352 0.000 0.930 195 S CB 1.759 65.147 63.200 0.313 0.000 1.070 195 S HN 0.826 nan 8.310 nan 0.000 0.480 196 S N 1.990 117.920 115.700 0.383 0.000 2.478 196 S HA 0.753 5.223 4.470 -0.000 0.000 0.312 196 S C -0.589 174.302 174.600 0.486 0.000 1.094 196 S CA -0.588 57.858 58.200 0.410 0.000 1.081 196 S CB 0.497 63.945 63.200 0.413 0.000 1.007 196 S HN 0.711 nan 8.310 nan 0.000 0.475 197 V N 2.676 122.786 119.914 0.327 0.000 2.960 197 V HA 0.998 5.118 4.120 -0.000 0.000 0.315 197 V C -0.676 175.337 176.094 -0.136 0.000 1.087 197 V CA -0.667 61.729 62.300 0.159 0.000 0.982 197 V CB 1.583 33.548 31.823 0.237 0.000 1.039 197 V HN 0.669 nan 8.190 nan 0.000 0.437 198 V N 2.409 122.098 119.914 -0.376 0.000 2.932 198 V HA 0.803 4.923 4.120 -0.000 0.000 0.307 198 V C -0.127 175.742 176.094 -0.376 0.000 1.147 198 V CA 0.513 62.512 62.300 -0.501 0.000 0.951 198 V CB 2.681 33.958 31.823 -0.911 0.000 1.031 198 V HN 1.500 nan 8.190 nan 0.000 0.426 199 T N 3.509 117.902 114.554 -0.269 0.000 2.824 199 T HA 0.823 5.172 4.350 -0.000 0.000 0.280 199 T C -0.440 174.131 174.700 -0.214 0.000 0.995 199 T CA -0.169 61.811 62.100 -0.200 0.000 1.009 199 T CB 1.362 70.174 68.868 -0.095 0.000 0.955 199 T HN 1.569 nan 8.240 nan 0.000 0.452 200 V N -0.688 119.106 119.914 -0.201 0.000 3.130 200 V HA 0.834 4.953 4.120 -0.000 0.000 0.310 200 V C -3.183 172.872 176.094 -0.065 0.000 1.158 200 V CA -3.345 58.869 62.300 -0.144 0.000 1.029 200 V CB 1.473 33.165 31.823 -0.219 0.000 1.057 200 V HN 0.673 nan 8.190 nan 0.000 0.436 201 P HA 0.264 nan 4.420 nan 0.000 0.267 201 P C 0.782 178.092 177.300 0.017 0.000 1.205 201 P CA 0.341 63.443 63.100 0.004 0.000 0.765 201 P CB 0.970 32.682 31.700 0.020 0.000 0.828 202 S N 2.008 117.712 115.700 0.007 0.000 2.383 202 S HA -0.174 4.296 4.470 -0.000 0.000 0.229 202 S C 1.895 176.515 174.600 0.034 0.000 1.030 202 S CA 1.939 60.148 58.200 0.016 0.000 1.002 202 S CB -0.796 62.410 63.200 0.008 0.000 0.829 202 S HN 0.689 nan 8.310 nan 0.000 0.467 203 S N 2.018 117.736 115.700 0.030 0.000 2.419 203 S HA -0.135 4.334 4.470 -0.000 0.000 0.235 203 S C 1.861 176.487 174.600 0.044 0.000 1.019 203 S CA 1.306 59.524 58.200 0.031 0.000 0.982 203 S CB -0.701 62.512 63.200 0.022 0.000 0.789 203 S HN 0.645 nan 8.310 nan 0.000 0.490 204 S N 1.197 116.938 115.700 0.068 0.000 2.522 204 S HA 0.217 4.687 4.470 -0.000 0.000 0.227 204 S C 0.595 175.270 174.600 0.126 0.000 0.986 204 S CA -0.370 57.886 58.200 0.094 0.000 0.929 204 S CB -0.797 62.492 63.200 0.149 0.000 0.769 204 S HN 0.524 nan 8.310 nan 0.000 0.529 205 L N 2.034 123.333 121.223 0.126 0.000 2.418 205 L HA 0.482 4.822 4.340 -0.000 0.000 0.274 205 L C 1.632 178.552 176.870 0.084 0.000 1.135 205 L CA 0.460 55.384 54.840 0.140 0.000 0.870 205 L CB 0.305 42.425 42.059 0.102 0.000 1.154 205 L HN 0.520 nan 8.230 nan 0.000 0.462 206 G N 2.068 110.914 108.800 0.078 0.000 2.490 206 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.214 206 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.214 206 G C 0.931 175.838 174.900 0.011 0.000 1.151 206 G CA 0.377 45.502 45.100 0.041 0.000 0.684 206 G HN 0.513 nan 8.290 nan 0.000 0.518 207 T N 0.761 115.318 114.554 0.004 0.000 2.732 207 T HA 0.137 4.487 4.350 -0.000 0.000 0.261 207 T C 1.134 175.791 174.700 -0.071 0.000 1.040 207 T CA 1.977 64.064 62.100 -0.021 0.000 1.145 207 T CB -0.077 68.785 68.868 -0.010 0.000 0.866 207 T HN 0.553 nan 8.240 nan 0.000 0.427 208 Q N 2.738 122.464 119.800 -0.123 0.000 2.274 208 Q HA 0.301 4.641 4.340 -0.000 0.000 0.256 208 Q C -0.409 175.309 176.000 -0.470 0.000 0.927 208 Q CA -0.384 55.232 55.803 -0.313 0.000 0.939 208 Q CB 0.857 29.352 28.738 -0.406 0.000 1.201 208 Q HN 0.385 nan 8.270 nan 0.000 0.426 209 T N 1.875 116.197 114.554 -0.387 0.000 2.817 209 T HA 0.466 4.816 4.350 -0.000 0.000 0.293 209 T C -0.756 173.720 174.700 -0.373 0.000 0.964 209 T CA -0.345 61.596 62.100 -0.265 0.000 1.085 209 T CB 0.297 69.106 68.868 -0.099 0.000 0.921 209 T HN 0.426 nan 8.240 nan 0.000 0.502 210 Y N 2.716 123.091 120.300 0.125 0.000 2.328 210 Y HA 0.601 5.151 4.550 -0.001 0.000 0.333 210 Y C -0.032 176.037 175.900 0.283 0.000 0.958 210 Y CA -1.499 56.738 58.100 0.229 0.000 1.167 210 Y CB 1.216 39.802 38.460 0.211 0.000 1.151 210 Y HN 0.623 nan 8.280 nan 0.000 0.470 211 I N 3.960 124.770 120.570 0.399 0.000 2.447 211 I HA 0.338 4.508 4.170 -0.000 0.000 0.287 211 I C -0.511 175.558 176.117 -0.080 0.000 1.023 211 I CA -0.858 60.529 61.300 0.146 0.000 1.083 211 I CB 1.179 39.210 38.000 0.052 0.000 1.245 211 I HN 0.645 nan 8.210 nan 0.000 0.434 212 c N 3.097 121.397 118.600 -0.500 0.000 2.435 212 c HA 0.543 5.113 4.570 -0.000 0.000 0.375 212 c C -0.013 173.791 174.090 -0.475 0.000 1.281 212 c CA -0.751 54.979 56.329 -0.998 0.000 1.963 212 c CB -0.828 40.857 42.510 -1.375 0.000 2.490 212 c HN 0.813 nan 8.230 nan 0.000 0.557 213 N N 2.340 120.793 118.700 -0.411 0.000 2.501 213 N HA 0.518 5.257 4.740 -0.000 0.000 0.245 213 N C -0.994 174.379 175.510 -0.228 0.000 0.974 213 N CA -0.475 52.434 53.050 -0.237 0.000 0.941 213 N CB 1.615 40.010 38.487 -0.154 0.000 1.122 213 N HN 0.635 nan 8.380 nan 0.000 0.507 214 V N 2.124 121.920 119.914 -0.196 0.000 2.370 214 V HA 0.368 4.488 4.120 -0.000 0.000 0.279 214 V C -0.210 175.809 176.094 -0.126 0.000 1.029 214 V CA -0.679 61.518 62.300 -0.170 0.000 0.870 214 V CB 1.038 32.757 31.823 -0.174 0.000 0.984 214 V HN 0.655 nan 8.190 nan 0.000 0.451 215 N N 2.513 121.145 118.700 -0.114 0.000 2.442 215 N HA 0.266 5.006 4.740 -0.000 0.000 0.274 215 N C -0.854 174.618 175.510 -0.064 0.000 1.002 215 N CA -0.450 52.551 53.050 -0.082 0.000 0.910 215 N CB 1.032 39.473 38.487 -0.076 0.000 1.244 215 N HN 0.797 nan 8.380 nan 0.000 0.492 216 H N 2.875 121.844 119.070 -0.167 0.000 2.643 216 H HA 0.118 4.673 4.556 -0.001 0.000 0.259 216 H C 0.653 175.916 175.328 -0.109 0.000 1.298 216 H CA -0.222 55.717 56.048 -0.181 0.000 1.301 216 H CB 0.883 30.524 29.762 -0.202 0.000 1.422 216 H HN 0.442 nan 8.280 nan 0.000 0.521 217 K N 3.887 124.124 120.400 -0.271 0.000 2.063 217 K HA -0.050 4.270 4.320 -0.000 0.000 0.208 217 K C -1.276 175.125 176.600 -0.332 0.000 1.048 217 K CA 1.413 57.557 56.287 -0.239 0.000 0.928 217 K CB -0.989 31.414 32.500 -0.162 0.000 0.713 217 K HN 0.561 nan 8.250 nan 0.000 0.442 218 P HA -0.044 nan 4.420 nan 0.000 0.222 218 P C 1.044 178.169 177.300 -0.291 0.000 1.147 218 P CA 1.685 64.537 63.100 -0.413 0.000 0.790 218 P CB -0.087 31.357 31.700 -0.427 0.000 0.780 219 S N -2.523 112.969 115.700 -0.347 0.000 2.593 219 S HA 0.173 4.642 4.470 -0.000 0.000 0.236 219 S C 0.773 175.365 174.600 -0.013 0.000 0.991 219 S CA -0.187 58.003 58.200 -0.017 0.000 0.963 219 S CB -1.120 62.236 63.200 0.259 0.000 0.865 219 S HN -0.020 nan 8.310 nan 0.000 0.488 220 N N 1.219 119.874 118.700 -0.076 0.000 2.716 220 N HA -0.156 4.583 4.740 -0.000 0.000 0.250 220 N C -1.176 174.326 175.510 -0.014 0.000 1.033 220 N CA 1.193 54.216 53.050 -0.045 0.000 0.727 220 N CB -1.794 36.676 38.487 -0.028 0.000 0.950 220 N HN 0.524 nan 8.380 nan 0.000 0.541 221 T N 1.481 116.038 114.554 0.005 0.000 2.770 221 T HA 0.334 4.684 4.350 -0.000 0.000 0.297 221 T C -0.005 174.689 174.700 -0.010 0.000 0.997 221 T CA -0.556 61.556 62.100 0.020 0.000 0.949 221 T CB 1.014 69.926 68.868 0.073 0.000 0.941 221 T HN 0.099 nan 8.240 nan 0.000 0.457 222 K N 2.444 122.827 120.400 -0.029 0.000 2.244 222 K HA 0.730 5.050 4.320 -0.000 0.000 0.260 222 K C -1.155 175.411 176.600 -0.057 0.000 0.951 222 K CA -0.844 55.415 56.287 -0.048 0.000 0.826 222 K CB 2.215 34.687 32.500 -0.047 0.000 1.108 222 K HN 0.276 nan 8.250 nan 0.000 0.433 223 V N 2.818 122.685 119.914 -0.079 0.000 2.569 223 V HA 0.194 4.314 4.120 -0.000 0.000 0.301 223 V C -1.100 174.929 176.094 -0.108 0.000 1.044 223 V CA -1.048 61.199 62.300 -0.090 0.000 0.874 223 V CB 1.979 33.736 31.823 -0.110 0.000 1.002 223 V HN 0.728 nan 8.190 nan 0.000 0.424 224 D N 3.703 124.049 120.400 -0.090 0.000 2.233 224 D HA 0.454 5.094 4.640 -0.000 0.000 0.240 224 D C -0.361 175.889 176.300 -0.082 0.000 1.074 224 D CA -0.486 53.457 54.000 -0.096 0.000 0.838 224 D CB 2.460 43.220 40.800 -0.066 0.000 1.124 224 D HN 0.360 nan 8.370 nan 0.000 0.475 225 K N 1.947 122.285 120.400 -0.102 0.000 2.483 225 K HA 0.173 4.492 4.320 -0.000 0.000 0.256 225 K C -0.487 176.112 176.600 -0.001 0.000 0.961 225 K CA -0.694 55.560 56.287 -0.055 0.000 0.873 225 K CB 1.014 33.472 32.500 -0.069 0.000 1.107 225 K HN 0.080 nan 8.250 nan 0.000 0.432 226 K N 2.993 123.416 120.400 0.039 0.000 2.416 226 K HA 0.163 4.482 4.320 -0.000 0.000 0.283 226 K C -0.927 175.755 176.600 0.138 0.000 1.037 226 K CA -0.244 56.100 56.287 0.095 0.000 0.995 226 K CB 0.534 33.077 32.500 0.071 0.000 0.938 226 K HN 0.333 nan 8.250 nan 0.000 0.475 227 V N 5.603 125.651 119.914 0.223 0.000 2.357 227 V HA 0.248 4.368 4.120 -0.000 0.000 0.284 227 V C -0.396 175.831 176.094 0.221 0.000 1.018 227 V CA -0.616 61.828 62.300 0.240 0.000 0.841 227 V CB 1.271 33.304 31.823 0.349 0.000 0.991 227 V HN 0.812 nan 8.190 nan 0.000 0.437 228 E N 5.032 125.326 120.200 0.157 0.000 2.277 228 E HA 0.545 4.894 4.350 -0.000 0.000 0.266 228 E C -2.534 174.128 176.600 0.103 0.000 0.901 228 E CA -1.802 54.676 56.400 0.130 0.000 0.782 228 E CB 2.255 32.014 29.700 0.098 0.000 1.228 228 E HN 0.420 nan 8.360 nan 0.000 0.424 229 P HA 0.000 nan 4.420 nan 0.000 0.216 229 P CA 0.000 63.140 63.100 0.067 0.000 0.800 229 P CB 0.000 31.737 31.700 0.061 0.000 0.726