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 2nz9_1_F DATA FIRST_RESID 2 DATA SEQUENCE VQLQESGGGL VQPGGSLRLS cAASGFTFSD HYMYWVRQAP GKGLEWVATI DATA SEQUENCE SDGGSYTYYS DSVEGRFTTS RDNSKNTLYL QMNSLRAEDT AIYYcSRYRY DATA SEQUENCE DDAMDYWGQG TLVTVSSAST KGPSVFPLAP SSKSTSGGTA ALGcLVKDYF DATA SEQUENCE PEPVTVSWNS GALTSGVHTF PAVLQSSGLY SLSSVVTVPS SSLGTQTYIc DATA SEQUENCE NVNHKPSNTK VDKKVEP 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.994 176.094 -0.167 0.000 1.182 2 V CA 0.000 62.234 62.300 -0.110 0.000 1.235 2 V CB 0.000 31.654 31.823 -0.281 0.000 1.184 3 Q N 2.626 122.413 119.800 -0.021 0.000 2.399 3 Q HA 0.934 5.274 4.340 -0.000 0.000 0.276 3 Q C -1.506 174.533 176.000 0.065 0.000 1.098 3 Q CA -1.017 54.792 55.803 0.010 0.000 0.827 3 Q CB 3.197 31.949 28.738 0.023 0.000 1.386 3 Q HN 0.487 nan 8.270 nan 0.000 0.443 4 L N 1.806 123.080 121.223 0.085 0.000 2.333 4 L HA 0.438 4.778 4.340 -0.000 0.000 0.280 4 L C -0.634 176.281 176.870 0.074 0.000 1.004 4 L CA -0.916 53.976 54.840 0.086 0.000 0.820 4 L CB 2.051 44.172 42.059 0.104 0.000 1.247 4 L HN 0.623 nan 8.230 nan 0.000 0.416 5 Q N 4.236 124.060 119.800 0.040 0.000 2.456 5 Q HA 0.194 4.534 4.340 -0.000 0.000 0.252 5 Q C -0.747 175.286 176.000 0.055 0.000 1.042 5 Q CA -0.285 55.545 55.803 0.046 0.000 0.766 5 Q CB 1.701 30.450 28.738 0.019 0.000 1.196 5 Q HN 0.597 nan 8.270 nan 0.000 0.504 6 E N 0.935 121.193 120.200 0.097 0.000 2.167 6 E HA 0.519 4.869 4.350 -0.000 0.000 0.284 6 E C -0.759 175.917 176.600 0.127 0.000 1.016 6 E CA -0.442 56.047 56.400 0.149 0.000 0.817 6 E CB 1.054 30.894 29.700 0.234 0.000 1.080 6 E HN 0.340 nan 8.360 nan 0.000 0.397 7 S N 1.273 117.041 115.700 0.114 0.000 2.632 7 S HA 0.804 5.274 4.470 -0.000 0.000 0.289 7 S C 0.577 175.207 174.600 0.051 0.000 1.115 7 S CA -0.428 57.813 58.200 0.068 0.000 0.889 7 S CB 1.773 65.001 63.200 0.046 0.000 1.116 7 S HN 0.988 nan 8.310 nan 0.000 0.486 8 G N -0.448 108.358 108.800 0.011 0.000 2.200 8 G HA2 0.168 4.128 3.960 -0.000 0.000 0.145 8 G HA3 0.168 4.128 3.960 -0.000 0.000 0.145 8 G C 0.382 175.244 174.900 -0.063 0.000 1.021 8 G CA -0.233 44.851 45.100 -0.027 0.000 0.720 8 G HN 1.200 nan 8.290 nan 0.000 0.494 9 G N -0.709 108.064 108.800 -0.045 0.000 2.621 9 G HA2 0.856 4.816 3.960 -0.000 0.000 0.271 9 G HA3 0.856 4.816 3.960 -0.000 0.000 0.271 9 G C 0.677 175.551 174.900 -0.043 0.000 1.236 9 G CA 0.755 45.822 45.100 -0.054 0.000 0.958 9 G HN 1.732 nan 8.290 nan 0.000 0.512 10 G N -1.845 106.936 108.800 -0.032 0.000 2.320 10 G HA2 0.408 4.368 3.960 -0.000 0.000 0.274 10 G HA3 0.408 4.368 3.960 -0.000 0.000 0.274 10 G C -1.502 173.399 174.900 0.001 0.000 1.324 10 G CA -0.260 44.830 45.100 -0.017 0.000 0.957 10 G HN 1.290 nan 8.290 nan 0.000 0.481 11 L N 0.163 121.398 121.223 0.020 0.000 2.312 11 L HA 0.844 5.183 4.340 -0.000 0.000 0.281 11 L C -0.369 176.527 176.870 0.044 0.000 1.070 11 L CA -0.507 54.368 54.840 0.058 0.000 0.805 11 L CB 1.557 43.678 42.059 0.103 0.000 1.174 11 L HN 0.728 nan 8.230 nan 0.000 0.434 12 V N 4.029 123.976 119.914 0.055 0.000 2.891 12 V HA 0.335 4.455 4.120 -0.000 0.000 0.304 12 V C -0.833 175.288 176.094 0.046 0.000 1.171 12 V CA -0.945 61.373 62.300 0.030 0.000 0.943 12 V CB 2.010 33.833 31.823 -0.000 0.000 1.037 12 V HN 0.720 nan 8.190 nan 0.000 0.427 13 Q N 3.310 123.128 119.800 0.031 0.000 2.395 13 Q HA 0.248 4.588 4.340 -0.000 0.000 0.271 13 Q C -2.450 173.567 176.000 0.029 0.000 1.026 13 Q CA -1.609 54.212 55.803 0.030 0.000 0.900 13 Q CB 0.215 28.962 28.738 0.016 0.000 1.266 13 Q HN 0.393 nan 8.270 nan 0.000 0.430 14 P HA 0.057 nan 4.420 nan 0.000 0.268 14 P C 0.564 177.877 177.300 0.022 0.000 1.205 14 P CA 0.701 63.821 63.100 0.034 0.000 0.771 14 P CB 0.448 32.169 31.700 0.034 0.000 0.858 15 G N 1.390 110.204 108.800 0.023 0.000 2.184 15 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.264 15 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.264 15 G C 0.584 175.485 174.900 0.003 0.000 0.975 15 G CA -0.093 45.015 45.100 0.013 0.000 0.642 15 G HN 0.894 nan 8.290 nan 0.000 0.536 16 G N -0.659 108.143 108.800 0.002 0.000 2.502 16 G HA2 0.652 4.612 3.960 -0.000 0.000 0.305 16 G HA3 0.652 4.612 3.960 -0.000 0.000 0.305 16 G C -0.012 174.867 174.900 -0.035 0.000 1.190 16 G CA 0.581 45.672 45.100 -0.015 0.000 0.933 16 G HN 0.781 nan 8.290 nan 0.000 0.503 17 S N -1.229 114.436 115.700 -0.058 0.000 2.621 17 S HA 0.765 5.235 4.470 -0.000 0.000 0.302 17 S C -1.066 173.458 174.600 -0.127 0.000 1.093 17 S CA -0.443 57.698 58.200 -0.098 0.000 1.017 17 S CB 1.754 64.897 63.200 -0.095 0.000 1.077 17 S HN 0.595 nan 8.310 nan 0.000 0.517 18 L N 1.441 122.549 121.223 -0.192 0.000 2.612 18 L HA 0.549 4.889 4.340 -0.000 0.000 0.256 18 L C -1.282 175.421 176.870 -0.278 0.000 0.949 18 L CA -0.322 54.390 54.840 -0.212 0.000 0.867 18 L CB 1.937 43.866 42.059 -0.218 0.000 1.417 18 L HN 0.719 nan 8.230 nan 0.000 0.414 19 R N 4.281 124.644 120.500 -0.228 0.000 2.480 19 R HA 0.727 5.067 4.340 -0.000 0.000 0.306 19 R C -1.831 174.364 176.300 -0.175 0.000 0.958 19 R CA -0.626 55.337 56.100 -0.227 0.000 0.861 19 R CB 1.104 31.292 30.300 -0.187 0.000 1.171 19 R HN 0.748 nan 8.270 nan 0.000 0.445 20 L N 2.527 123.622 121.223 -0.213 0.000 2.334 20 L HA 0.470 4.810 4.340 -0.000 0.000 0.275 20 L C -0.235 176.716 176.870 0.135 0.000 1.036 20 L CA -0.808 53.962 54.840 -0.117 0.000 0.807 20 L CB 2.137 43.998 42.059 -0.330 0.000 1.231 20 L HN 0.628 nan 8.230 nan 0.000 0.438 21 S N 1.237 117.065 115.700 0.214 0.000 2.653 21 S HA 0.180 4.649 4.470 -0.000 0.000 0.272 21 S C -0.504 174.210 174.600 0.191 0.000 1.221 21 S CA -0.558 57.800 58.200 0.264 0.000 1.149 21 S CB 1.006 64.362 63.200 0.261 0.000 1.029 21 S HN 0.691 nan 8.310 nan 0.000 0.481 22 c N 3.890 122.648 118.600 0.264 0.000 2.514 22 c HA 0.777 5.347 4.570 -0.000 0.000 0.392 22 c C 0.574 174.618 174.090 -0.078 0.000 1.294 22 c CA -0.249 56.144 56.329 0.106 0.000 1.957 22 c CB -1.271 41.225 42.510 -0.024 0.000 2.541 22 c HN 0.886 nan 8.230 nan 0.000 0.569 23 A N 5.418 128.183 122.820 -0.091 0.000 2.310 23 A HA 0.784 5.104 4.320 -0.000 0.000 0.304 23 A C -0.080 177.388 177.584 -0.192 0.000 1.231 23 A CA -0.040 51.883 52.037 -0.190 0.000 0.799 23 A CB 0.696 19.619 19.000 -0.129 0.000 1.162 23 A HN 1.721 nan 8.150 nan 0.000 0.486 24 A N 2.121 124.729 122.820 -0.354 0.000 2.295 24 A HA 0.925 5.245 4.320 -0.000 0.000 0.318 24 A C 0.362 177.746 177.584 -0.333 0.000 1.134 24 A CA 0.178 52.060 52.037 -0.258 0.000 0.827 24 A CB 0.736 19.578 19.000 -0.263 0.000 1.136 24 A HN 2.139 nan 8.150 nan 0.000 0.493 25 S N -0.866 114.717 115.700 -0.195 0.000 2.588 25 S HA 0.658 5.128 4.470 -0.000 0.000 0.269 25 S C 0.295 174.856 174.600 -0.064 0.000 1.157 25 S CA 0.134 58.212 58.200 -0.203 0.000 0.824 25 S CB 0.891 64.023 63.200 -0.113 0.000 1.126 25 S HN 2.630 nan 8.310 nan 0.000 0.464 26 G N 0.429 109.184 108.800 -0.075 0.000 2.176 26 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.252 26 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.252 26 G C -0.202 174.805 174.900 0.179 0.000 1.024 26 G CA 0.776 45.896 45.100 0.034 0.000 0.755 26 G HN 2.083 nan 8.290 nan 0.000 0.507 27 F N -4.211 115.689 119.950 -0.084 0.000 2.842 27 F HA 0.609 5.136 4.527 -0.000 0.000 0.319 27 F C -0.070 175.680 175.800 -0.083 0.000 1.159 27 F CA -0.880 57.068 58.000 -0.087 0.000 0.902 27 F CB 0.293 39.218 39.000 -0.125 0.000 1.311 27 F HN 0.010 nan 8.300 nan 0.000 0.453 28 T N 3.056 117.619 114.554 0.015 0.000 3.474 28 T HA 0.066 4.416 4.350 -0.000 0.000 0.270 28 T C 0.639 175.234 174.700 -0.174 0.000 1.079 28 T CA 0.092 62.146 62.100 -0.076 0.000 1.110 28 T CB -0.698 68.193 68.868 0.039 0.000 1.087 28 T HN 0.567 nan 8.240 nan 0.000 0.784 29 F N 3.284 122.911 119.950 -0.539 0.000 2.134 29 F HA -0.169 4.358 4.527 -0.000 0.000 0.299 29 F C 2.458 178.189 175.800 -0.115 0.000 1.097 29 F CA 1.721 59.452 58.000 -0.447 0.000 1.264 29 F CB -0.390 38.268 39.000 -0.570 0.000 1.001 29 F HN 0.523 nan 8.300 nan 0.000 0.479 30 S N -1.056 114.599 115.700 -0.075 0.000 2.488 30 S HA -0.217 4.253 4.470 -0.000 0.000 0.246 30 S C 1.430 175.985 174.600 -0.074 0.000 0.992 30 S CA 1.694 59.838 58.200 -0.094 0.000 0.963 30 S CB -0.612 62.591 63.200 0.006 0.000 0.754 30 S HN 0.505 nan 8.310 nan 0.000 0.519 31 D N -0.078 120.333 120.400 0.018 0.000 2.417 31 D HA 0.229 4.869 4.640 -0.000 0.000 0.207 31 D C -0.390 176.160 176.300 0.417 0.000 1.075 31 D CA 0.245 54.377 54.000 0.220 0.000 0.851 31 D CB 0.282 41.267 40.800 0.310 0.000 0.976 31 D HN 0.461 nan 8.370 nan 0.000 0.505 32 H N -0.865 118.219 119.070 0.023 0.000 2.492 32 H HA 0.297 4.853 4.556 -0.000 0.000 0.345 32 H C -0.619 174.814 175.328 0.175 0.000 1.136 32 H CA -0.788 55.345 56.048 0.143 0.000 1.202 32 H CB 0.231 30.094 29.762 0.168 0.000 1.524 32 H HN -0.126 nan 8.280 nan 0.000 0.506 33 Y N 1.830 122.278 120.300 0.247 0.000 2.597 33 Y HA 0.062 4.612 4.550 -0.000 0.000 0.336 33 Y C 0.369 176.454 175.900 0.308 0.000 1.216 33 Y CA 0.392 58.663 58.100 0.284 0.000 1.463 33 Y CB 0.430 39.142 38.460 0.422 0.000 1.303 33 Y HN 0.370 nan 8.280 nan 0.000 0.576 34 M N 4.383 124.190 119.600 0.344 0.000 2.243 34 M HA 0.251 4.731 4.480 -0.000 0.000 0.324 34 M C -1.405 175.117 176.300 0.370 0.000 1.031 34 M CA -1.029 54.441 55.300 0.284 0.000 0.949 34 M CB 1.135 33.807 32.600 0.120 0.000 1.615 34 M HN 0.445 nan 8.290 nan 0.000 0.430 35 Y N 0.659 120.947 120.300 -0.019 0.000 2.387 35 Y HA 0.419 4.969 4.550 -0.000 0.000 0.330 35 Y C -0.595 175.223 175.900 -0.136 0.000 1.133 35 Y CA -0.930 57.203 58.100 0.055 0.000 1.152 35 Y CB 1.118 39.643 38.460 0.108 0.000 1.215 35 Y HN 0.604 nan 8.280 nan 0.000 0.466 36 W N 2.041 123.465 121.300 0.208 0.000 2.469 36 W HA 0.696 5.356 4.660 -0.000 0.000 0.320 36 W C -1.165 175.463 176.519 0.181 0.000 1.086 36 W CA -0.587 56.864 57.345 0.176 0.000 1.211 36 W CB 1.551 31.110 29.460 0.164 0.000 1.298 36 W HN 0.080 nan 8.180 nan 0.000 0.525 37 V N 4.038 124.262 119.914 0.517 0.000 2.686 37 V HA 0.564 4.684 4.120 -0.000 0.000 0.306 37 V C -0.284 176.096 176.094 0.476 0.000 1.065 37 V CA -1.341 61.243 62.300 0.472 0.000 0.894 37 V CB 1.677 33.815 31.823 0.526 0.000 1.004 37 V HN 0.625 nan 8.190 nan 0.000 0.424 38 R N 2.862 123.503 120.500 0.234 0.000 2.902 38 R HA 0.886 5.225 4.340 -0.000 0.000 0.258 38 R C -0.854 175.494 176.300 0.080 0.000 1.071 38 R CA -0.912 55.155 56.100 -0.054 0.000 1.024 38 R CB 2.024 31.903 30.300 -0.702 0.000 1.184 38 R HN 0.669 nan 8.270 nan 0.000 0.492 39 Q N 1.417 121.230 119.800 0.023 0.000 2.296 39 Q HA 0.441 4.781 4.340 -0.000 0.000 0.254 39 Q C -1.563 174.461 176.000 0.039 0.000 0.936 39 Q CA -0.648 55.214 55.803 0.099 0.000 0.834 39 Q CB 2.153 31.033 28.738 0.237 0.000 1.340 39 Q HN 0.883 nan 8.270 nan 0.000 0.428 40 A N 4.927 127.768 122.820 0.036 0.000 2.498 40 A HA 0.435 4.755 4.320 -0.000 0.000 0.239 40 A C -2.269 175.352 177.584 0.062 0.000 1.068 40 A CA -0.882 51.183 52.037 0.048 0.000 0.766 40 A CB -0.260 18.773 19.000 0.054 0.000 1.003 40 A HN 0.603 nan 8.150 nan 0.000 0.497 41 P HA 0.163 nan 4.420 nan 0.000 0.261 41 P C 0.889 178.225 177.300 0.061 0.000 1.183 41 P CA 1.936 65.070 63.100 0.057 0.000 0.761 41 P CB 0.345 32.073 31.700 0.046 0.000 0.785 42 G N 1.646 110.481 108.800 0.059 0.000 2.356 42 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.296 42 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.296 42 G C 0.060 174.993 174.900 0.054 0.000 1.022 42 G CA 0.498 45.632 45.100 0.056 0.000 0.961 42 G HN 0.598 nan 8.290 nan 0.000 0.510 43 K N -1.340 119.094 120.400 0.057 0.000 2.399 43 K HA 0.699 5.019 4.320 -0.000 0.000 0.260 43 K C 0.989 177.622 176.600 0.055 0.000 1.049 43 K CA -0.237 56.083 56.287 0.054 0.000 0.890 43 K CB 1.168 33.702 32.500 0.057 0.000 1.430 43 K HN 0.386 nan 8.250 nan 0.000 0.459 44 G N 0.658 109.490 108.800 0.053 0.000 2.599 44 G HA2 0.298 4.258 3.960 -0.000 0.000 0.264 44 G HA3 0.298 4.258 3.960 -0.000 0.000 0.264 44 G C -0.440 174.505 174.900 0.075 0.000 1.200 44 G CA -0.620 44.512 45.100 0.054 0.000 0.896 44 G HN 0.390 nan 8.290 nan 0.000 0.536 45 L N -0.014 121.256 121.223 0.079 0.000 2.439 45 L HA 0.357 4.697 4.340 -0.000 0.000 0.269 45 L C 0.466 177.428 176.870 0.152 0.000 1.179 45 L CA 0.185 55.098 54.840 0.123 0.000 0.828 45 L CB 0.980 43.106 42.059 0.113 0.000 1.106 45 L HN 0.555 nan 8.230 nan 0.000 0.467 46 E N 1.670 121.987 120.200 0.195 0.000 2.290 46 E HA 0.135 4.485 4.350 -0.000 0.000 0.274 46 E C -1.660 175.121 176.600 0.301 0.000 0.889 46 E CA -0.778 55.749 56.400 0.211 0.000 0.760 46 E CB 1.708 31.489 29.700 0.134 0.000 1.206 46 E HN 0.450 nan 8.360 nan 0.000 0.419 47 W N 5.468 126.863 121.300 0.159 0.000 2.216 47 W HA 0.226 4.886 4.660 -0.000 0.000 0.326 47 W C -0.374 176.257 176.519 0.187 0.000 1.319 47 W CA -0.022 57.436 57.345 0.187 0.000 1.213 47 W CB 0.920 30.468 29.460 0.147 0.000 1.171 47 W HN 0.370 nan 8.180 nan 0.000 0.557 48 V N 4.335 123.981 119.914 -0.446 0.000 2.784 48 V HA 0.487 4.607 4.120 -0.000 0.000 0.231 48 V C 0.639 176.097 176.094 -1.059 0.000 1.128 48 V CA 0.894 62.913 62.300 -0.467 0.000 1.178 48 V CB -0.725 31.147 31.823 0.082 0.000 0.943 48 V HN 0.682 nan 8.190 nan 0.000 0.500 49 A N -0.790 121.536 122.820 -0.823 0.000 2.572 49 A HA 0.748 5.068 4.320 -0.000 0.000 0.295 49 A C -0.785 176.739 177.584 -0.100 0.000 1.072 49 A CA -0.273 51.492 52.037 -0.453 0.000 0.691 49 A CB 1.900 20.961 19.000 0.101 0.000 1.291 49 A HN 0.174 nan 8.150 nan 0.000 0.404 50 T N 1.706 116.269 114.554 0.015 0.000 2.879 50 T HA 0.566 4.916 4.350 -0.000 0.000 0.290 50 T C -0.837 173.904 174.700 0.067 0.000 0.993 50 T CA -0.074 61.996 62.100 -0.049 0.000 0.975 50 T CB 0.959 69.579 68.868 -0.415 0.000 0.981 50 T HN 0.597 nan 8.240 nan 0.000 0.439 51 I N 2.826 123.427 120.570 0.052 0.000 2.603 51 I HA 0.564 4.734 4.170 -0.000 0.000 0.300 51 I C 0.554 176.528 176.117 -0.238 0.000 1.017 51 I CA -0.541 60.748 61.300 -0.018 0.000 1.098 51 I CB 1.728 39.753 38.000 0.042 0.000 1.279 51 I HN 0.768 nan 8.210 nan 0.000 0.437 52 S N 3.761 119.217 115.700 -0.407 0.000 2.669 52 S HA 0.161 4.631 4.470 -0.000 0.000 0.270 52 S C 0.882 175.249 174.600 -0.390 0.000 1.225 52 S CA -0.296 57.400 58.200 -0.839 0.000 0.991 52 S CB 1.136 64.007 63.200 -0.548 0.000 0.987 52 S HN 0.723 nan 8.310 nan 0.000 0.552 53 D N 1.164 121.410 120.400 -0.257 0.000 2.104 53 D HA -0.108 4.531 4.640 -0.000 0.000 0.194 53 D C 1.889 178.110 176.300 -0.131 0.000 0.994 53 D CA 1.709 55.639 54.000 -0.117 0.000 0.830 53 D CB -1.374 39.442 40.800 0.027 0.000 0.959 53 D HN 0.710 nan 8.370 nan 0.000 0.452 54 G N -0.454 108.274 108.800 -0.119 0.000 2.534 54 G HA2 0.174 4.134 3.960 -0.000 0.000 0.217 54 G HA3 0.174 4.134 3.960 -0.000 0.000 0.217 54 G C 1.330 176.144 174.900 -0.144 0.000 1.128 54 G CA 0.730 45.758 45.100 -0.120 0.000 0.784 54 G HN 0.781 nan 8.290 nan 0.000 0.542 55 G N -0.653 108.038 108.800 -0.181 0.000 2.137 55 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.237 55 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.237 55 G C 1.047 175.834 174.900 -0.189 0.000 1.002 55 G CA 0.727 45.746 45.100 -0.136 0.000 0.702 55 G HN 0.521 nan 8.290 nan 0.000 0.515 56 S N -1.222 114.251 115.700 -0.379 0.000 2.502 56 S HA 0.339 4.809 4.470 -0.000 0.000 0.215 56 S C 0.326 174.553 174.600 -0.621 0.000 1.009 56 S CA 0.273 58.143 58.200 -0.549 0.000 0.908 56 S CB 0.258 62.990 63.200 -0.779 0.000 0.801 56 S HN 0.559 nan 8.310 nan 0.000 0.505 57 Y N 1.967 122.213 120.300 -0.090 0.000 2.361 57 Y HA 0.502 5.052 4.550 -0.000 0.000 0.337 57 Y C 0.334 176.109 175.900 -0.208 0.000 0.965 57 Y CA -1.174 56.833 58.100 -0.155 0.000 1.091 57 Y CB 1.342 39.731 38.460 -0.119 0.000 1.182 57 Y HN -0.079 nan 8.280 nan 0.000 0.450 58 T N -1.072 113.388 114.554 -0.156 0.000 2.912 58 T HA 0.696 5.046 4.350 -0.000 0.000 0.288 58 T C -1.330 173.076 174.700 -0.491 0.000 1.030 58 T CA -0.946 61.010 62.100 -0.240 0.000 1.020 58 T CB 1.362 70.121 68.868 -0.182 0.000 1.056 58 T HN 0.403 nan 8.240 nan 0.000 0.480 59 Y N 0.199 120.282 120.300 -0.361 0.000 2.373 59 Y HA 0.604 5.154 4.550 -0.000 0.000 0.336 59 Y C -0.980 174.656 175.900 -0.440 0.000 0.979 59 Y CA -1.281 56.725 58.100 -0.157 0.000 1.080 59 Y CB 1.624 40.196 38.460 0.187 0.000 1.190 59 Y HN 0.679 nan 8.280 nan 0.000 0.446 60 Y N -0.159 120.279 120.300 0.230 0.000 2.524 60 Y HA 0.520 5.070 4.550 -0.000 0.000 0.344 60 Y C 0.307 176.233 175.900 0.043 0.000 1.012 60 Y CA -1.627 56.429 58.100 -0.074 0.000 1.068 60 Y CB 1.775 40.186 38.460 -0.081 0.000 1.249 60 Y HN 0.586 nan 8.280 nan 0.000 0.468 61 S N -0.041 115.608 115.700 -0.085 0.000 2.573 61 S HA -0.049 4.421 4.470 -0.000 0.000 0.277 61 S C 0.704 175.380 174.600 0.128 0.000 1.346 61 S CA -0.412 57.898 58.200 0.184 0.000 1.034 61 S CB 0.661 63.883 63.200 0.036 0.000 0.879 61 S HN 0.839 nan 8.310 nan 0.000 0.528 62 D N 1.377 121.864 120.400 0.145 0.000 2.309 62 D HA -0.104 4.536 4.640 -0.000 0.000 0.212 62 D C 1.870 178.175 176.300 0.008 0.000 0.968 62 D CA 1.390 55.437 54.000 0.078 0.000 0.882 62 D CB -0.072 40.778 40.800 0.083 0.000 0.918 62 D HN 0.761 nan 8.370 nan 0.000 0.503 63 S N 0.039 115.730 115.700 -0.015 0.000 2.355 63 S HA -0.139 4.331 4.470 -0.000 0.000 0.222 63 S C 2.089 176.572 174.600 -0.195 0.000 1.031 63 S CA 1.209 59.360 58.200 -0.081 0.000 0.993 63 S CB -0.486 62.674 63.200 -0.067 0.000 0.859 63 S HN 0.221 nan 8.310 nan 0.000 0.453 64 V N -0.242 119.499 119.914 -0.288 0.000 3.444 64 V HA 0.374 4.494 4.120 -0.000 0.000 0.308 64 V C 0.272 176.154 176.094 -0.352 0.000 1.371 64 V CA -0.417 61.564 62.300 -0.531 0.000 1.141 64 V CB -1.082 30.118 31.823 -1.039 0.000 1.037 64 V HN 0.369 nan 8.190 nan 0.000 0.433 65 E N 1.977 122.066 120.200 -0.186 0.000 2.415 65 E HA 0.416 4.766 4.350 -0.000 0.000 0.260 65 E C 1.298 177.809 176.600 -0.148 0.000 1.016 65 E CA 1.102 57.421 56.400 -0.134 0.000 0.924 65 E CB -0.098 29.599 29.700 -0.005 0.000 0.961 65 E HN 0.838 nan 8.360 nan 0.000 0.459 66 G N 4.182 112.859 108.800 -0.204 0.000 2.136 66 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.242 66 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.242 66 G C 0.811 175.645 174.900 -0.110 0.000 0.989 66 G CA 0.523 45.541 45.100 -0.136 0.000 0.682 66 G HN 0.631 nan 8.290 nan 0.000 0.522 67 R N -1.993 118.434 120.500 -0.122 0.000 2.551 67 R HA 0.412 4.752 4.340 -0.000 0.000 0.202 67 R C -0.183 176.250 176.300 0.222 0.000 0.861 67 R CA 0.025 56.133 56.100 0.014 0.000 1.018 67 R CB 0.497 30.774 30.300 -0.039 0.000 1.435 67 R HN 0.168 nan 8.270 nan 0.000 0.659 68 F N 0.874 120.646 119.950 -0.298 0.000 2.444 68 F HA 0.443 4.970 4.527 -0.000 0.000 0.342 68 F C -0.080 175.449 175.800 -0.453 0.000 1.121 68 F CA -0.879 56.938 58.000 -0.305 0.000 0.997 68 F CB 2.016 40.870 39.000 -0.243 0.000 1.130 68 F HN -0.242 nan 8.300 nan 0.000 0.454 69 T N 1.529 116.023 114.554 -0.101 0.000 2.855 69 T HA 0.443 4.793 4.350 -0.000 0.000 0.281 69 T C -0.109 174.678 174.700 0.146 0.000 1.007 69 T CA -0.547 61.542 62.100 -0.018 0.000 1.009 69 T CB 1.831 70.692 68.868 -0.010 0.000 0.983 69 T HN 0.564 nan 8.240 nan 0.000 0.455 70 T N 1.657 116.445 114.554 0.391 0.000 2.888 70 T HA 0.724 5.074 4.350 -0.000 0.000 0.284 70 T C -0.736 174.124 174.700 0.267 0.000 1.017 70 T CA -0.499 61.794 62.100 0.320 0.000 1.022 70 T CB 0.589 69.693 68.868 0.395 0.000 1.013 70 T HN 0.799 nan 8.240 nan 0.000 0.465 71 S N 3.623 119.491 115.700 0.281 0.000 2.570 71 S HA 0.781 5.251 4.470 -0.000 0.000 0.270 71 S C -1.142 173.645 174.600 0.311 0.000 1.149 71 S CA -1.243 57.106 58.200 0.248 0.000 0.837 71 S CB 1.671 64.993 63.200 0.204 0.000 1.124 71 S HN 1.069 nan 8.310 nan 0.000 0.465 72 R N 0.059 120.702 120.500 0.238 0.000 2.837 72 R HA 0.761 5.101 4.340 -0.000 0.000 0.271 72 R C -2.033 174.390 176.300 0.205 0.000 0.993 72 R CA -0.730 55.506 56.100 0.226 0.000 0.931 72 R CB 1.463 31.903 30.300 0.233 0.000 1.206 72 R HN 0.554 nan 8.270 nan 0.000 0.474 73 D N 0.784 121.283 120.400 0.164 0.000 2.420 73 D HA 0.231 4.871 4.640 -0.000 0.000 0.255 73 D C -0.189 176.190 176.300 0.132 0.000 1.185 73 D CA -0.559 53.525 54.000 0.140 0.000 0.904 73 D CB 1.073 41.969 40.800 0.160 0.000 1.102 73 D HN 0.502 nan 8.370 nan 0.000 0.534 74 N N 0.819 119.620 118.700 0.168 0.000 2.289 74 N HA -0.155 4.585 4.740 -0.000 0.000 0.184 74 N C 1.687 177.256 175.510 0.098 0.000 1.016 74 N CA 1.042 54.214 53.050 0.203 0.000 0.872 74 N CB 0.098 38.657 38.487 0.120 0.000 0.973 74 N HN 0.477 nan 8.380 nan 0.000 0.433 75 S N 0.317 116.047 115.700 0.049 0.000 2.368 75 S HA -0.011 4.459 4.470 -0.000 0.000 0.225 75 S C 1.474 176.059 174.600 -0.025 0.000 1.030 75 S CA 0.797 59.005 58.200 0.012 0.000 0.999 75 S CB -0.065 63.144 63.200 0.015 0.000 0.844 75 S HN 0.164 nan 8.310 nan 0.000 0.459 76 K N 1.059 121.435 120.400 -0.040 0.000 2.404 76 K HA 0.205 4.525 4.320 -0.000 0.000 0.194 76 K C -0.244 176.221 176.600 -0.225 0.000 1.023 76 K CA -0.081 56.148 56.287 -0.097 0.000 1.094 76 K CB -0.303 32.162 32.500 -0.058 0.000 0.841 76 K HN 0.256 nan 8.250 nan 0.000 0.523 77 N N 1.897 120.429 118.700 -0.280 0.000 2.696 77 N HA -0.120 4.620 4.740 -0.000 0.000 0.256 77 N C -1.241 173.630 175.510 -1.065 0.000 1.031 77 N CA 1.056 53.692 53.050 -0.691 0.000 0.730 77 N CB -1.142 37.019 38.487 -0.543 0.000 0.894 77 N HN 0.153 nan 8.380 nan 0.000 0.544 78 T N 0.112 114.109 114.554 -0.929 0.000 2.933 78 T HA 0.543 4.893 4.350 -0.000 0.000 0.305 78 T C -0.287 174.133 174.700 -0.467 0.000 1.092 78 T CA -0.656 61.014 62.100 -0.717 0.000 1.008 78 T CB 2.462 70.962 68.868 -0.614 0.000 1.102 78 T HN 0.143 nan 8.240 nan 0.000 0.469 79 L N 2.544 123.572 121.223 -0.325 0.000 2.334 79 L HA 0.685 5.025 4.340 -0.000 0.000 0.275 79 L C -1.638 175.182 176.870 -0.084 0.000 1.036 79 L CA -0.570 54.264 54.840 -0.010 0.000 0.807 79 L CB 0.831 42.985 42.059 0.158 0.000 1.231 79 L HN 0.707 nan 8.230 nan 0.000 0.438 80 Y N 4.570 125.077 120.300 0.345 0.000 2.406 80 Y HA 0.571 5.121 4.550 -0.000 0.000 0.340 80 Y C -0.929 175.092 175.900 0.201 0.000 0.975 80 Y CA -1.033 57.204 58.100 0.229 0.000 1.056 80 Y CB 2.097 40.619 38.460 0.103 0.000 1.210 80 Y HN 0.428 nan 8.280 nan 0.000 0.448 81 L N 4.234 125.488 121.223 0.052 0.000 2.319 81 L HA 0.503 4.843 4.340 -0.000 0.000 0.281 81 L C -0.904 175.731 176.870 -0.393 0.000 1.005 81 L CA -0.696 53.917 54.840 -0.379 0.000 0.828 81 L CB 1.472 42.780 42.059 -1.251 0.000 1.227 81 L HN 0.652 nan 8.230 nan 0.000 0.415 82 Q N 4.919 124.543 119.800 -0.292 0.000 2.278 82 Q HA 0.604 4.944 4.340 -0.000 0.000 0.257 82 Q C -1.369 174.343 176.000 -0.480 0.000 0.928 82 Q CA 0.167 55.780 55.803 -0.317 0.000 0.932 82 Q CB 1.331 29.957 28.738 -0.187 0.000 1.221 82 Q HN 0.767 nan 8.270 nan 0.000 0.434 83 M N 4.173 123.445 119.600 -0.547 0.000 2.085 83 M HA 0.451 4.931 4.480 -0.000 0.000 0.309 83 M C -1.255 174.850 176.300 -0.327 0.000 0.947 83 M CA -0.657 54.182 55.300 -0.768 0.000 0.918 83 M CB 1.400 33.416 32.600 -0.973 0.000 1.504 83 M HN 0.584 nan 8.290 nan 0.000 0.420 84 N N 1.069 119.694 118.700 -0.124 0.000 2.314 84 N HA 0.389 5.129 4.740 -0.000 0.000 0.304 84 N C -0.630 174.904 175.510 0.041 0.000 1.073 84 N CA -0.195 52.832 53.050 -0.037 0.000 0.822 84 N CB 1.815 40.282 38.487 -0.035 0.000 1.280 84 N HN 0.681 nan 8.380 nan 0.000 0.489 85 S N -0.294 115.414 115.700 0.013 0.000 3.405 85 S HA -0.232 4.238 4.470 -0.000 0.000 0.373 85 S C 0.023 174.663 174.600 0.066 0.000 0.939 85 S CA 0.173 58.389 58.200 0.027 0.000 1.295 85 S CB -2.152 61.059 63.200 0.018 0.000 0.919 85 S HN 0.505 nan 8.310 nan 0.000 0.535 86 L N 1.163 122.428 121.223 0.069 0.000 2.461 86 L HA 0.408 4.748 4.340 -0.000 0.000 0.272 86 L C 1.273 178.194 176.870 0.084 0.000 1.197 86 L CA 0.047 54.956 54.840 0.114 0.000 0.836 86 L CB 0.344 42.450 42.059 0.079 0.000 1.105 86 L HN 0.487 nan 8.230 nan 0.000 0.477 87 R N 1.136 121.693 120.500 0.095 0.000 2.875 87 R HA 0.526 4.866 4.340 -0.000 0.000 0.251 87 R C 0.829 177.179 176.300 0.083 0.000 1.123 87 R CA -0.298 55.843 56.100 0.069 0.000 1.064 87 R CB 0.992 31.320 30.300 0.047 0.000 1.205 87 R HN 0.685 nan 8.270 nan 0.000 0.503 88 A N 0.868 123.731 122.820 0.072 0.000 1.978 88 A HA -0.185 4.135 4.320 -0.000 0.000 0.220 88 A C 1.402 179.040 177.584 0.090 0.000 1.170 88 A CA 1.651 53.739 52.037 0.084 0.000 0.636 88 A CB -0.437 18.607 19.000 0.073 0.000 0.810 88 A HN 0.785 nan 8.150 nan 0.000 0.448 89 E N 0.461 120.705 120.200 0.074 0.000 2.409 89 E HA -0.091 4.259 4.350 -0.000 0.000 0.198 89 E C 0.880 177.535 176.600 0.091 0.000 1.024 89 E CA 0.909 57.350 56.400 0.069 0.000 0.861 89 E CB -0.068 29.658 29.700 0.042 0.000 0.788 89 E HN 0.561 nan 8.360 nan 0.000 0.521 90 D N 0.056 120.535 120.400 0.132 0.000 2.323 90 D HA -0.036 4.604 4.640 -0.000 0.000 0.209 90 D C 0.072 176.527 176.300 0.259 0.000 0.973 90 D CA 0.508 54.643 54.000 0.226 0.000 0.874 90 D CB -0.046 40.934 40.800 0.301 0.000 0.930 90 D HN 0.027 nan 8.370 nan 0.000 0.521 91 T N 1.840 116.503 114.554 0.182 0.000 2.736 91 T HA 0.335 4.684 4.350 -0.000 0.000 0.275 91 T C 0.186 174.972 174.700 0.143 0.000 0.962 91 T CA 0.133 62.333 62.100 0.168 0.000 1.214 91 T CB 0.102 69.051 68.868 0.134 0.000 0.904 91 T HN 0.130 nan 8.240 nan 0.000 0.529 92 A N 4.095 127.021 122.820 0.176 0.000 2.566 92 A HA 0.675 4.995 4.320 -0.000 0.000 0.290 92 A C -1.048 176.583 177.584 0.078 0.000 1.071 92 A CA -0.910 51.161 52.037 0.055 0.000 0.658 92 A CB 1.011 19.929 19.000 -0.137 0.000 1.285 92 A HN 0.665 nan 8.150 nan 0.000 0.427 93 I N 0.848 121.406 120.570 -0.020 0.000 2.396 93 I HA 0.366 4.536 4.170 -0.000 0.000 0.292 93 I C -1.157 174.841 176.117 -0.199 0.000 0.999 93 I CA -0.232 61.039 61.300 -0.049 0.000 1.310 93 I CB 0.916 38.859 38.000 -0.095 0.000 1.404 93 I HN 0.579 nan 8.210 nan 0.000 0.496 94 Y N 5.352 125.558 120.300 -0.157 0.000 2.335 94 Y HA 0.453 5.003 4.550 -0.000 0.000 0.338 94 Y C -0.750 175.129 175.900 -0.036 0.000 0.977 94 Y CA -0.574 57.544 58.100 0.030 0.000 1.114 94 Y CB 1.190 39.725 38.460 0.125 0.000 1.182 94 Y HN 0.303 nan 8.280 nan 0.000 0.463 95 Y N 1.898 122.517 120.300 0.532 0.000 2.364 95 Y HA 0.514 5.064 4.550 -0.000 0.000 0.340 95 Y C 0.102 176.120 175.900 0.197 0.000 0.975 95 Y CA -1.356 56.985 58.100 0.402 0.000 1.089 95 Y CB 1.289 40.053 38.460 0.506 0.000 1.192 95 Y HN 0.710 nan 8.280 nan 0.000 0.454 96 c N 1.000 119.573 118.600 -0.045 0.000 2.358 96 c HA 0.933 5.503 4.570 -0.000 0.000 0.342 96 c C 0.012 173.869 174.090 -0.389 0.000 1.234 96 c CA -0.677 55.282 56.329 -0.617 0.000 1.969 96 c CB -0.091 41.769 42.510 -1.083 0.000 2.346 96 c HN 0.874 nan 8.230 nan 0.000 0.525 97 S N 2.400 117.796 115.700 -0.506 0.000 2.599 97 S HA 0.695 5.165 4.470 -0.000 0.000 0.287 97 S C -0.818 173.633 174.600 -0.248 0.000 1.105 97 S CA -0.830 57.019 58.200 -0.585 0.000 0.899 97 S CB 1.247 63.584 63.200 -1.438 0.000 1.100 97 S HN 1.152 nan 8.310 nan 0.000 0.482 98 R N 0.558 120.968 120.500 -0.150 0.000 2.265 98 R HA 0.330 4.669 4.340 -0.000 0.000 0.319 98 R C -1.657 174.644 176.300 0.002 0.000 1.006 98 R CA -0.568 55.538 56.100 0.011 0.000 0.880 98 R CB 0.444 30.718 30.300 -0.044 0.000 1.077 98 R HN 0.795 nan 8.270 nan 0.000 0.454 99 Y N 4.928 125.181 120.300 -0.078 0.000 2.556 99 Y HA 0.185 4.735 4.550 -0.000 0.000 0.352 99 Y C 0.028 175.850 175.900 -0.131 0.000 1.006 99 Y CA -0.690 57.292 58.100 -0.196 0.000 1.277 99 Y CB 0.284 38.587 38.460 -0.261 0.000 1.136 99 Y HN 0.598 nan 8.280 nan 0.000 0.523 100 R N 5.724 125.907 120.500 -0.527 0.000 2.446 100 R HA -0.001 4.339 4.340 -0.000 0.000 0.314 100 R C -1.235 174.549 176.300 -0.861 0.000 1.003 100 R CA 0.077 55.849 56.100 -0.548 0.000 1.018 100 R CB -0.033 30.045 30.300 -0.369 0.000 0.945 100 R HN 0.759 nan 8.270 nan 0.000 0.419 101 Y N 3.558 123.453 120.300 -0.675 0.000 2.316 101 Y HA 0.084 4.634 4.550 -0.000 0.000 0.331 101 Y C -0.241 175.457 175.900 -0.337 0.000 1.083 101 Y CA -0.238 57.555 58.100 -0.511 0.000 1.206 101 Y CB 1.087 39.383 38.460 -0.274 0.000 1.195 101 Y HN 0.595 nan 8.280 nan 0.000 0.497 102 D N 4.651 124.672 120.400 -0.633 0.000 2.551 102 D HA 0.180 4.820 4.640 -0.000 0.000 0.294 102 D C -0.793 175.155 176.300 -0.588 0.000 1.201 102 D CA -0.091 53.258 54.000 -1.085 0.000 0.941 102 D CB 0.184 39.987 40.800 -1.661 0.000 0.995 102 D HN 0.668 nan 8.370 nan 0.000 0.502 103 D N 0.483 120.469 120.400 -0.691 0.000 3.040 103 D HA 0.517 5.157 4.640 -0.000 0.000 0.221 103 D C 0.197 176.329 176.300 -0.279 0.000 1.515 103 D CA 0.287 54.042 54.000 -0.409 0.000 1.379 103 D CB 0.057 40.639 40.800 -0.362 0.000 0.992 103 D HN 0.319 nan 8.370 nan 0.000 0.234 104 A N -0.286 122.304 122.820 -0.384 0.000 2.529 104 A HA 0.684 5.004 4.320 -0.000 0.000 0.296 104 A C -1.377 176.171 177.584 -0.059 0.000 1.205 104 A CA -0.574 51.428 52.037 -0.057 0.000 0.671 104 A CB 0.747 19.725 19.000 -0.037 0.000 1.301 104 A HN 0.115 nan 8.150 nan 0.000 0.450 105 M N 1.843 121.489 119.600 0.077 0.000 2.105 105 M HA 0.251 4.731 4.480 -0.000 0.000 0.350 105 M C -0.135 176.265 176.300 0.167 0.000 1.308 105 M CA -0.202 55.109 55.300 0.019 0.000 1.108 105 M CB 0.594 33.153 32.600 -0.068 0.000 1.622 105 M HN 0.777 nan 8.290 nan 0.000 0.468 106 D N 1.417 121.823 120.400 0.010 0.000 2.470 106 D HA 0.006 4.646 4.640 -0.000 0.000 0.238 106 D C -0.334 175.900 176.300 -0.110 0.000 1.054 106 D CA 0.661 54.602 54.000 -0.099 0.000 0.896 106 D CB 0.093 40.684 40.800 -0.347 0.000 1.118 106 D HN 0.454 nan 8.370 nan 0.000 0.497 107 Y N -0.451 119.916 120.300 0.113 0.000 2.335 107 Y HA 0.456 5.006 4.550 -0.000 0.000 0.338 107 Y C -0.700 175.257 175.900 0.095 0.000 0.977 107 Y CA -1.175 56.996 58.100 0.119 0.000 1.114 107 Y CB 1.341 39.758 38.460 -0.071 0.000 1.182 107 Y HN -0.213 nan 8.280 nan 0.000 0.463 108 W N 1.037 122.435 121.300 0.163 0.000 2.882 108 W HA 0.679 5.339 4.660 -0.000 0.000 0.345 108 W C 0.155 176.776 176.519 0.170 0.000 1.125 108 W CA -1.184 56.240 57.345 0.132 0.000 1.167 108 W CB 1.443 30.935 29.460 0.054 0.000 1.431 108 W HN 0.609 nan 8.180 nan 0.000 0.543 109 G N 0.401 109.446 108.800 0.408 0.000 2.504 109 G HA2 0.353 4.313 3.960 -0.000 0.000 0.288 109 G HA3 0.353 4.313 3.960 -0.000 0.000 0.288 109 G C 0.277 175.428 174.900 0.418 0.000 1.182 109 G CA -0.483 44.814 45.100 0.329 0.000 0.894 109 G HN 0.510 nan 8.290 nan 0.000 0.521 110 Q N -0.271 119.698 119.800 0.283 0.000 2.291 110 Q HA 0.319 4.659 4.340 -0.000 0.000 0.206 110 Q C 1.208 177.366 176.000 0.263 0.000 0.976 110 Q CA 0.755 56.716 55.803 0.263 0.000 0.875 110 Q CB -0.438 28.396 28.738 0.160 0.000 0.927 110 Q HN 1.584 nan 8.270 nan 0.000 0.450 111 G N -1.636 107.269 108.800 0.174 0.000 2.462 111 G HA2 0.197 4.157 3.960 -0.000 0.000 0.685 111 G HA3 0.197 4.157 3.960 -0.000 0.000 0.685 111 G C -0.999 173.894 174.900 -0.012 0.000 1.295 111 G CA -0.503 44.528 45.100 -0.115 0.000 0.941 111 G HN 0.511 nan 8.290 nan 0.000 0.554 112 T N -1.214 113.321 114.554 -0.033 0.000 3.012 112 T HA 0.541 4.891 4.350 -0.000 0.000 0.330 112 T C -1.595 173.139 174.700 0.058 0.000 1.321 112 T CA -0.198 61.923 62.100 0.034 0.000 1.067 112 T CB 1.389 70.297 68.868 0.066 0.000 1.235 112 T HN 1.759 nan 8.240 nan 0.000 0.479 113 L N 5.456 126.705 121.223 0.043 0.000 2.264 113 L HA 0.770 5.110 4.340 -0.000 0.000 0.289 113 L C -0.953 175.956 176.870 0.066 0.000 1.044 113 L CA -0.188 54.691 54.840 0.066 0.000 0.807 113 L CB 0.996 43.072 42.059 0.029 0.000 1.192 113 L HN 0.502 nan 8.230 nan 0.000 0.425 114 V N 4.264 124.263 119.914 0.142 0.000 2.417 114 V HA 0.587 4.707 4.120 -0.000 0.000 0.291 114 V C -0.227 175.941 176.094 0.122 0.000 1.024 114 V CA -0.430 61.921 62.300 0.085 0.000 0.861 114 V CB 1.680 33.503 31.823 -0.001 0.000 0.985 114 V HN 0.857 nan 8.190 nan 0.000 0.436 115 T N 3.882 118.479 114.554 0.073 0.000 2.930 115 T HA 0.395 4.745 4.350 -0.000 0.000 0.313 115 T C -0.458 174.304 174.700 0.103 0.000 1.019 115 T CA -0.425 61.726 62.100 0.086 0.000 1.004 115 T CB 1.343 70.235 68.868 0.040 0.000 0.987 115 T HN 0.270 nan 8.240 nan 0.000 0.456 116 V N 3.129 123.115 119.914 0.120 0.000 2.320 116 V HA 0.697 4.817 4.120 -0.000 0.000 0.265 116 V C 0.228 176.404 176.094 0.137 0.000 1.048 116 V CA -0.260 62.107 62.300 0.112 0.000 0.865 116 V CB 0.650 32.534 31.823 0.102 0.000 1.043 116 V HN 0.909 nan 8.190 nan 0.000 0.474 117 S N 2.630 118.424 115.700 0.156 0.000 2.550 117 S HA 0.367 4.836 4.470 -0.000 0.000 0.270 117 S C 0.905 175.566 174.600 0.103 0.000 1.145 117 S CA -0.245 58.050 58.200 0.157 0.000 0.852 117 S CB 2.266 65.636 63.200 0.283 0.000 1.119 117 S HN 0.616 nan 8.310 nan 0.000 0.465 118 S N 1.716 117.444 115.700 0.045 0.000 2.507 118 S HA 0.165 4.635 4.470 -0.000 0.000 0.235 118 S C 0.909 175.491 174.600 -0.029 0.000 0.988 118 S CA 0.554 58.759 58.200 0.008 0.000 0.944 118 S CB -0.365 62.829 63.200 -0.010 0.000 0.762 118 S HN 0.920 nan 8.310 nan 0.000 0.526 119 A N 1.770 124.547 122.820 -0.072 0.000 2.371 119 A HA 0.561 4.881 4.320 -0.000 0.000 0.257 119 A C 0.432 177.931 177.584 -0.141 0.000 1.089 119 A CA -0.398 51.486 52.037 -0.254 0.000 0.794 119 A CB 0.335 18.904 19.000 -0.717 0.000 1.029 119 A HN 0.243 nan 8.150 nan 0.000 0.488 120 S N 0.537 116.146 115.700 -0.151 0.000 2.585 120 S HA 0.433 4.903 4.470 -0.000 0.000 0.277 120 S C 0.293 174.943 174.600 0.083 0.000 1.241 120 S CA -0.455 57.739 58.200 -0.010 0.000 1.041 120 S CB 1.055 64.245 63.200 -0.018 0.000 0.987 120 S HN 0.753 nan 8.310 nan 0.000 0.512 121 T N 3.588 118.241 114.554 0.165 0.000 2.853 121 T HA 0.196 4.546 4.350 -0.000 0.000 0.298 121 T C -0.048 174.781 174.700 0.216 0.000 0.978 121 T CA 0.147 62.397 62.100 0.250 0.000 1.152 121 T CB -0.011 68.963 68.868 0.177 0.000 0.914 121 T HN 0.355 nan 8.240 nan 0.000 0.539 122 K N 1.953 122.537 120.400 0.306 0.000 2.578 122 K HA 0.442 4.762 4.320 -0.000 0.000 0.250 122 K C 0.323 177.113 176.600 0.317 0.000 0.955 122 K CA -0.617 55.819 56.287 0.247 0.000 0.825 122 K CB 1.765 34.373 32.500 0.180 0.000 1.151 122 K HN 0.793 nan 8.250 nan 0.000 0.432 123 G N 4.244 113.198 108.800 0.256 0.000 2.441 123 G HA2 0.170 4.130 3.960 -0.000 0.000 0.243 123 G HA3 0.170 4.130 3.960 -0.000 0.000 0.243 123 G C -2.280 172.700 174.900 0.134 0.000 1.281 123 G CA -0.646 44.600 45.100 0.243 0.000 0.854 123 G HN 0.320 nan 8.290 nan 0.000 0.560 124 P HA 0.227 nan 4.420 nan 0.000 0.277 124 P C -0.193 177.098 177.300 -0.015 0.000 1.240 124 P CA -0.401 62.732 63.100 0.054 0.000 0.798 124 P CB 1.521 33.182 31.700 -0.065 0.000 0.979 125 S N 0.269 115.954 115.700 -0.024 0.000 2.586 125 S HA 0.334 4.804 4.470 -0.000 0.000 0.274 125 S C -0.089 174.295 174.600 -0.361 0.000 1.281 125 S CA -0.496 57.563 58.200 -0.236 0.000 1.035 125 S CB 0.485 63.533 63.200 -0.253 0.000 0.962 125 S HN 0.226 nan 8.310 nan 0.000 0.512 126 V N 4.370 123.963 119.914 -0.535 0.000 2.376 126 V HA 0.461 4.581 4.120 -0.000 0.000 0.287 126 V C -1.134 174.698 176.094 -0.437 0.000 1.015 126 V CA -0.463 61.617 62.300 -0.367 0.000 0.834 126 V CB 0.389 32.095 31.823 -0.196 0.000 1.001 126 V HN 0.743 nan 8.190 nan 0.000 0.428 127 F N 6.430 126.401 119.950 0.034 0.000 2.492 127 F HA 0.632 5.159 4.527 -0.000 0.000 0.327 127 F C -2.010 173.826 175.800 0.060 0.000 1.079 127 F CA -2.720 55.306 58.000 0.043 0.000 0.967 127 F CB 1.894 40.920 39.000 0.044 0.000 1.169 127 F HN 0.281 nan 8.300 nan 0.000 0.472 128 P HA 0.181 nan 4.420 nan 0.000 0.279 128 P C -0.864 176.544 177.300 0.179 0.000 1.239 128 P CA -0.155 63.061 63.100 0.192 0.000 0.789 128 P CB 1.122 32.914 31.700 0.155 0.000 0.933 129 L N 2.209 123.534 121.223 0.170 0.000 2.407 129 L HA 0.391 4.731 4.340 -0.000 0.000 0.261 129 L C 0.955 177.881 176.870 0.094 0.000 1.108 129 L CA -0.932 53.983 54.840 0.126 0.000 0.995 129 L CB 0.226 42.366 42.059 0.134 0.000 1.349 129 L HN 0.374 nan 8.230 nan 0.000 0.423 130 A N 4.595 127.461 122.820 0.078 0.000 2.567 130 A HA 0.220 4.540 4.320 -0.000 0.000 0.240 130 A C -1.909 175.695 177.584 0.034 0.000 1.053 130 A CA -0.649 51.424 52.037 0.059 0.000 0.755 130 A CB -0.575 18.456 19.000 0.051 0.000 0.978 130 A HN 0.426 nan 8.150 nan 0.000 0.507 131 P HA 0.051 nan 4.420 nan 0.000 0.264 131 P C -0.085 177.215 177.300 -0.000 0.000 1.229 131 P CA 0.199 63.293 63.100 -0.010 0.000 0.780 131 P CB 0.595 32.272 31.700 -0.038 0.000 0.808 132 S N 3.341 119.041 115.700 -0.001 0.000 2.465 132 S HA 0.225 4.695 4.470 -0.000 0.000 0.280 132 S C 1.110 175.708 174.600 -0.003 0.000 1.232 132 S CA 0.696 58.897 58.200 0.001 0.000 1.066 132 S CB -0.574 62.626 63.200 0.001 0.000 0.929 132 S HN 0.644 nan 8.310 nan 0.000 0.494 133 S N 2.516 118.217 115.700 0.001 0.000 1.860 133 S HA -0.211 4.259 4.470 -0.000 0.000 0.241 133 S C 1.115 175.718 174.600 0.006 0.000 1.007 133 S CA 1.995 60.199 58.200 0.007 0.000 1.412 133 S CB -2.224 60.981 63.200 0.010 0.000 1.757 133 S HN 1.440 nan 8.310 nan 0.000 0.547 134 K N 0.977 121.379 120.400 0.003 0.000 2.374 134 K HA 0.719 5.039 4.320 -0.000 0.000 0.202 134 K C 0.536 177.136 176.600 -0.000 0.000 1.040 134 K CA 1.017 57.305 56.287 0.002 0.000 1.085 134 K CB 0.129 32.629 32.500 0.001 0.000 0.873 134 K HN 0.667 nan 8.250 nan 0.000 0.539 135 S N 1.901 117.600 115.700 -0.002 0.000 2.558 135 S HA 0.057 4.527 4.470 -0.000 0.000 0.297 135 S C 1.122 175.722 174.600 -0.001 0.000 1.283 135 S CA 0.629 58.827 58.200 -0.004 0.000 1.044 135 S CB 0.395 63.590 63.200 -0.008 0.000 0.789 135 S HN 0.791 nan 8.310 nan 0.000 0.500 136 T N 0.687 115.240 114.554 -0.002 0.000 3.210 136 T HA 0.790 5.140 4.350 -0.000 0.000 0.290 136 T C 0.171 174.867 174.700 -0.007 0.000 1.229 136 T CA -0.125 61.972 62.100 -0.005 0.000 0.920 136 T CB -0.153 68.713 68.868 -0.003 0.000 2.279 136 T HN 1.374 nan 8.240 nan 0.000 0.552 137 S N -0.897 114.799 115.700 -0.007 0.000 2.902 137 S HA 0.504 4.974 4.470 -0.000 0.000 0.291 137 S C 0.218 174.816 174.600 -0.005 0.000 0.641 137 S CA -0.457 57.740 58.200 -0.005 0.000 0.669 137 S CB -0.990 nan 63.200 nan 0.000 0.881 137 S HN 1.633 nan 8.310 nan 0.000 0.599 138 G N 1.241 110.038 108.800 -0.004 0.000 3.291 138 G HA2 0.447 4.407 3.960 -0.000 0.000 0.224 138 G HA3 0.447 4.407 3.960 -0.000 0.000 0.224 138 G C 1.175 176.070 174.900 -0.009 0.000 1.178 138 G CA 0.766 45.863 45.100 -0.006 0.000 0.862 138 G HN 1.896 nan 8.290 nan 0.000 0.546 139 G N -1.513 107.280 108.800 -0.013 0.000 2.593 139 G HA2 0.430 4.390 3.960 -0.000 0.000 0.212 139 G HA3 0.430 4.390 3.960 -0.000 0.000 0.212 139 G C 0.327 175.218 174.900 -0.014 0.000 1.934 139 G CA 0.898 45.991 45.100 -0.012 0.000 0.861 139 G HN 1.623 nan 8.290 nan 0.000 0.629 140 T N -0.519 114.022 114.554 -0.021 0.000 2.676 140 T HA 0.264 4.614 4.350 -0.000 0.000 0.495 140 T C -0.404 174.273 174.700 -0.039 0.000 0.810 140 T CA 0.218 62.298 62.100 -0.033 0.000 2.623 140 T CB -1.591 67.263 68.868 -0.024 0.000 1.737 140 T HN 1.496 nan 8.240 nan 0.000 0.599 141 A N 2.049 124.833 122.820 -0.060 0.000 2.413 141 A HA 1.020 5.340 4.320 -0.000 0.000 0.307 141 A C -0.141 177.382 177.584 -0.103 0.000 1.087 141 A CA -0.132 51.867 52.037 -0.064 0.000 0.750 141 A CB 1.930 20.896 19.000 -0.056 0.000 1.296 141 A HN 1.704 nan 8.150 nan 0.000 0.423 142 A N 0.608 123.375 122.820 -0.087 0.000 2.401 142 A HA 0.828 5.148 4.320 -0.000 0.000 0.310 142 A C -0.713 176.811 177.584 -0.099 0.000 1.075 142 A CA -0.457 51.515 52.037 -0.108 0.000 0.746 142 A CB 0.844 19.808 19.000 -0.060 0.000 1.277 142 A HN 1.968 nan 8.150 nan 0.000 0.425 143 L N -0.733 120.404 121.223 -0.144 0.000 2.277 143 L HA 1.109 5.448 4.340 -0.000 0.000 0.254 143 L C 0.129 176.983 176.870 -0.027 0.000 1.044 143 L CA -0.233 54.559 54.840 -0.079 0.000 0.842 143 L CB 1.403 43.396 42.059 -0.110 0.000 1.422 143 L HN 1.276 nan 8.230 nan 0.000 0.422 144 G N -1.758 107.121 108.800 0.132 0.000 2.548 144 G HA2 0.539 4.499 3.960 -0.000 0.000 0.301 144 G HA3 0.539 4.499 3.960 -0.000 0.000 0.301 144 G C -2.110 173.021 174.900 0.385 0.000 1.349 144 G CA -0.501 44.781 45.100 0.303 0.000 0.792 144 G HN 0.763 nan 8.290 nan 0.000 0.481 145 c N 0.170 119.001 118.600 0.385 0.000 2.383 145 c HA 0.573 5.143 4.570 -0.000 0.000 0.330 145 c C -0.207 174.012 174.090 0.214 0.000 1.168 145 c CA -0.580 55.899 56.329 0.249 0.000 1.374 145 c CB 0.138 42.718 42.510 0.115 0.000 2.014 145 c HN 0.722 nan 8.230 nan 0.000 0.439 146 L N 5.818 127.174 121.223 0.221 0.000 2.315 146 L HA 0.477 4.817 4.340 -0.000 0.000 0.283 146 L C -0.273 176.734 176.870 0.228 0.000 1.089 146 L CA 0.613 55.598 54.840 0.240 0.000 0.833 146 L CB 0.729 42.960 42.059 0.286 0.000 1.170 146 L HN 0.518 nan 8.230 nan 0.000 0.442 147 V N 5.343 125.365 119.914 0.180 0.000 2.293 147 V HA 0.451 4.571 4.120 -0.000 0.000 0.275 147 V C -0.052 176.186 176.094 0.239 0.000 1.021 147 V CA -0.739 61.632 62.300 0.118 0.000 0.815 147 V CB 0.842 32.666 31.823 0.002 0.000 1.025 147 V HN 0.709 nan 8.190 nan 0.000 0.448 148 K N 3.102 123.659 120.400 0.261 0.000 2.324 148 K HA 0.583 4.903 4.320 -0.000 0.000 0.253 148 K C -0.668 176.097 176.600 0.276 0.000 0.932 148 K CA -0.222 56.245 56.287 0.301 0.000 0.799 148 K CB 1.163 33.878 32.500 0.358 0.000 1.154 148 K HN 0.535 nan 8.250 nan 0.000 0.425 149 D N 2.767 123.302 120.400 0.225 0.000 3.061 149 D HA -0.202 4.438 4.640 -0.000 0.000 0.252 149 D C -1.476 174.941 176.300 0.195 0.000 1.080 149 D CA 1.233 55.321 54.000 0.147 0.000 0.871 149 D CB -1.263 39.616 40.800 0.132 0.000 1.018 149 D HN 0.534 nan 8.370 nan 0.000 0.425 150 Y N -1.175 119.177 120.300 0.087 0.000 2.553 150 Y HA 0.807 5.357 4.550 -0.000 0.000 0.347 150 Y C -1.465 174.591 175.900 0.260 0.000 1.019 150 Y CA -1.634 56.492 58.100 0.043 0.000 1.032 150 Y CB 1.744 40.036 38.460 -0.279 0.000 1.284 150 Y HN -0.008 nan 8.280 nan 0.000 0.466 151 F N 4.247 124.328 119.950 0.218 0.000 2.654 151 F HA 0.635 5.162 4.527 -0.000 0.000 0.314 151 F C -2.891 173.145 175.800 0.394 0.000 1.116 151 F CA -1.913 56.247 58.000 0.267 0.000 1.017 151 F CB 2.308 41.373 39.000 0.107 0.000 1.285 151 F HN 0.448 nan 8.300 nan 0.000 0.448 152 P HA 0.143 nan 4.420 nan 0.000 0.307 152 P C -0.784 176.583 177.300 0.113 0.000 1.306 152 P CA -0.173 62.654 63.100 -0.456 0.000 0.742 152 P CB 0.656 32.073 31.700 -0.472 0.000 1.349 153 E N 0.294 120.400 120.200 -0.157 0.000 2.459 153 E HA 0.064 4.414 4.350 -0.000 0.000 0.264 153 E C -1.795 174.851 176.600 0.077 0.000 1.055 153 E CA -0.344 56.035 56.400 -0.035 0.000 0.957 153 E CB -0.467 29.055 29.700 -0.297 0.000 0.952 153 E HN 0.407 nan 8.360 nan 0.000 0.448 154 P HA 0.351 nan 4.420 nan 0.000 0.293 154 P C -1.119 176.273 177.300 0.153 0.000 1.303 154 P CA -0.670 62.499 63.100 0.115 0.000 0.972 154 P CB 1.549 33.270 31.700 0.035 0.000 1.377 155 V N -2.831 117.073 119.914 -0.017 0.000 2.656 155 V HA 0.785 4.905 4.120 -0.000 0.000 0.307 155 V C -0.188 175.854 176.094 -0.087 0.000 1.051 155 V CA -0.654 61.544 62.300 -0.170 0.000 0.893 155 V CB 1.050 32.510 31.823 -0.606 0.000 0.999 155 V HN 0.713 nan 8.190 nan 0.000 0.426 156 T N 1.018 115.528 114.554 -0.074 0.000 2.895 156 T HA 0.846 5.196 4.350 -0.000 0.000 0.283 156 T C -0.509 174.142 174.700 -0.082 0.000 1.014 156 T CA -0.771 61.298 62.100 -0.051 0.000 1.037 156 T CB 1.789 70.637 68.868 -0.034 0.000 1.006 156 T HN 0.816 nan 8.240 nan 0.000 0.468 157 V N 2.227 122.101 119.914 -0.067 0.000 2.656 157 V HA 0.820 4.940 4.120 -0.000 0.000 0.307 157 V C -0.058 175.970 176.094 -0.110 0.000 1.051 157 V CA -0.689 61.536 62.300 -0.125 0.000 0.893 157 V CB 1.887 33.650 31.823 -0.101 0.000 0.999 157 V HN 1.305 nan 8.190 nan 0.000 0.426 158 S N 2.975 118.546 115.700 -0.215 0.000 2.661 158 S HA 0.830 5.300 4.470 -0.000 0.000 0.285 158 S C -1.971 172.444 174.600 -0.308 0.000 1.138 158 S CA -0.713 57.413 58.200 -0.123 0.000 0.855 158 S CB 2.007 65.178 63.200 -0.049 0.000 1.136 158 S HN 0.539 nan 8.310 nan 0.000 0.484 159 W N 0.778 122.089 121.300 0.018 0.000 2.785 159 W HA 0.520 5.180 4.660 -0.000 0.000 0.333 159 W C -0.366 176.172 176.519 0.032 0.000 1.062 159 W CA -0.309 57.059 57.345 0.038 0.000 1.233 159 W CB 1.123 30.616 29.460 0.055 0.000 1.413 159 W HN 0.849 nan 8.180 nan 0.000 0.489 160 N N 1.938 120.789 118.700 0.253 0.000 2.699 160 N HA -0.257 4.482 4.740 -0.000 0.000 0.256 160 N C 0.456 176.013 175.510 0.078 0.000 0.993 160 N CA 1.661 54.794 53.050 0.138 0.000 0.759 160 N CB -1.640 36.927 38.487 0.133 0.000 0.906 160 N HN 0.578 nan 8.380 nan 0.000 0.541 161 S N -3.281 112.444 115.700 0.042 0.000 2.981 161 S HA -0.211 4.259 4.470 -0.000 0.000 0.274 161 S C 1.266 175.883 174.600 0.028 0.000 1.297 161 S CA 2.171 60.382 58.200 0.017 0.000 1.266 161 S CB -1.328 61.879 63.200 0.012 0.000 1.542 161 S HN 1.817 nan 8.310 nan 0.000 0.674 162 G N -0.769 108.069 108.800 0.062 0.000 2.175 162 G HA2 0.097 4.056 3.960 -0.000 0.000 0.182 162 G HA3 0.097 4.056 3.960 -0.000 0.000 0.182 162 G C 0.649 175.589 174.900 0.066 0.000 1.003 162 G CA 0.952 46.092 45.100 0.066 0.000 0.666 162 G HN 1.414 nan 8.290 nan 0.000 0.506 163 A N -0.324 122.537 122.820 0.069 0.000 1.855 163 A HA 0.595 4.915 4.320 -0.000 0.000 0.213 163 A C 1.343 178.965 177.584 0.063 0.000 1.195 163 A CA 1.497 53.565 52.037 0.053 0.000 0.610 163 A CB -0.175 18.848 19.000 0.039 0.000 0.837 163 A HN 1.369 nan 8.150 nan 0.000 0.444 164 L N 1.734 123.016 121.223 0.099 0.000 2.433 164 L HA 0.321 4.661 4.340 -0.000 0.000 0.275 164 L C 0.882 177.815 176.870 0.104 0.000 1.128 164 L CA 1.578 56.479 54.840 0.103 0.000 0.875 164 L CB 0.668 42.819 42.059 0.153 0.000 1.171 164 L HN 0.419 nan 8.230 nan 0.000 0.463 165 T N -1.406 113.173 114.554 0.041 0.000 3.074 165 T HA 0.162 4.511 4.350 -0.000 0.000 0.258 165 T C 0.440 175.113 174.700 -0.044 0.000 0.891 165 T CA 0.327 62.439 62.100 0.019 0.000 0.867 165 T CB -0.310 68.572 68.868 0.022 0.000 1.261 165 T HN 0.597 nan 8.240 nan 0.000 0.537 166 S N 0.832 116.504 115.700 -0.047 0.000 2.489 166 S HA 0.597 5.067 4.470 -0.000 0.000 0.277 166 S C 1.409 175.944 174.600 -0.108 0.000 1.230 166 S CA 0.162 58.318 58.200 -0.074 0.000 1.053 166 S CB 0.673 63.846 63.200 -0.044 0.000 0.955 166 S HN 1.543 nan 8.310 nan 0.000 0.488 167 G N 1.386 110.093 108.800 -0.155 0.000 2.176 167 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.232 167 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.232 167 G C -0.063 174.666 174.900 -0.284 0.000 0.986 167 G CA -0.135 44.862 45.100 -0.173 0.000 0.643 167 G HN 1.088 nan 8.290 nan 0.000 0.522 168 V N 3.098 122.811 119.914 -0.336 0.000 2.465 168 V HA 0.539 4.659 4.120 -0.000 0.000 0.279 168 V C 0.141 175.934 176.094 -0.502 0.000 1.045 168 V CA -0.600 61.505 62.300 -0.325 0.000 0.938 168 V CB 1.284 33.016 31.823 -0.152 0.000 0.986 168 V HN 0.345 nan 8.190 nan 0.000 0.467 169 H N 2.389 121.393 119.070 -0.110 0.000 2.547 169 H HA 0.486 5.042 4.556 -0.000 0.000 0.342 169 H C -0.544 174.671 175.328 -0.189 0.000 1.048 169 H CA -0.422 55.505 56.048 -0.203 0.000 1.204 169 H CB 2.176 31.742 29.762 -0.326 0.000 1.493 169 H HN 0.547 nan 8.280 nan 0.000 0.511 170 T N 4.218 118.717 114.554 -0.092 0.000 2.824 170 T HA 0.340 4.690 4.350 -0.000 0.000 0.282 170 T C 0.080 174.701 174.700 -0.131 0.000 0.993 170 T CA -0.565 61.520 62.100 -0.025 0.000 0.967 170 T CB 0.722 69.630 68.868 0.066 0.000 0.960 170 T HN 0.198 nan 8.240 nan 0.000 0.441 171 F N 2.758 122.785 119.950 0.129 0.000 2.370 171 F HA 0.435 4.962 4.527 -0.000 0.000 0.324 171 F C -1.603 174.253 175.800 0.092 0.000 1.116 171 F CA -2.152 55.910 58.000 0.104 0.000 1.123 171 F CB 0.190 39.248 39.000 0.097 0.000 1.238 171 F HN 0.338 nan 8.300 nan 0.000 0.536 172 P HA 0.108 nan 4.420 nan 0.000 0.269 172 P C -1.018 176.398 177.300 0.194 0.000 1.217 172 P CA -0.287 62.925 63.100 0.186 0.000 0.783 172 P CB 0.360 32.157 31.700 0.161 0.000 0.898 173 A N 1.554 124.459 122.820 0.143 0.000 2.386 173 A HA 0.453 4.773 4.320 -0.000 0.000 0.248 173 A C -0.264 177.421 177.584 0.168 0.000 1.082 173 A CA -0.196 51.934 52.037 0.156 0.000 0.789 173 A CB -0.068 18.953 19.000 0.036 0.000 1.025 173 A HN 0.381 nan 8.150 nan 0.000 0.490 174 V N 1.165 121.199 119.914 0.200 0.000 2.443 174 V HA 0.399 4.519 4.120 -0.000 0.000 0.293 174 V C 0.054 176.275 176.094 0.212 0.000 1.021 174 V CA -0.679 61.731 62.300 0.185 0.000 0.848 174 V CB 0.991 32.872 31.823 0.098 0.000 0.998 174 V HN 0.846 nan 8.190 nan 0.000 0.424 175 L N 4.551 125.912 121.223 0.230 0.000 2.827 175 L HA 0.056 4.396 4.340 -0.000 0.000 0.280 175 L C 0.873 177.702 176.870 -0.069 0.000 1.122 175 L CA 0.739 55.519 54.840 -0.099 0.000 1.044 175 L CB 0.036 42.039 42.059 -0.093 0.000 1.402 175 L HN 0.785 nan 8.230 nan 0.000 0.467 176 Q N 2.188 121.934 119.800 -0.091 0.000 2.443 176 Q HA 0.042 4.382 4.340 -0.000 0.000 0.232 176 Q C 1.583 177.540 176.000 -0.071 0.000 1.026 176 Q CA 0.323 56.093 55.803 -0.055 0.000 0.924 176 Q CB 0.858 29.570 28.738 -0.042 0.000 1.256 176 Q HN 0.835 nan 8.270 nan 0.000 0.519 177 S N 0.386 116.058 115.700 -0.047 0.000 2.372 177 S HA -0.310 4.160 4.470 -0.000 0.000 0.227 177 S C 2.024 176.588 174.600 -0.061 0.000 1.044 177 S CA 1.797 59.970 58.200 -0.046 0.000 1.050 177 S CB -0.959 62.221 63.200 -0.032 0.000 0.901 177 S HN 0.795 nan 8.310 nan 0.000 0.447 178 S N 2.074 117.736 115.700 -0.062 0.000 2.378 178 S HA 0.033 4.503 4.470 -0.000 0.000 0.229 178 S C 1.890 176.428 174.600 -0.104 0.000 1.052 178 S CA 1.909 60.066 58.200 -0.071 0.000 1.084 178 S CB -1.402 61.762 63.200 -0.060 0.000 0.950 178 S HN 1.786 nan 8.310 nan 0.000 0.440 179 G N -0.079 108.638 108.800 -0.137 0.000 2.613 179 G HA2 0.013 3.973 3.960 -0.000 0.000 0.199 179 G HA3 0.013 3.973 3.960 -0.000 0.000 0.199 179 G C -0.123 174.631 174.900 -0.244 0.000 0.991 179 G CA -0.089 44.896 45.100 -0.191 0.000 0.756 179 G HN 0.506 nan 8.290 nan 0.000 0.515 180 L N 0.512 121.613 121.223 -0.204 0.000 2.358 180 L HA 0.693 5.033 4.340 -0.000 0.000 0.268 180 L C 0.463 177.138 176.870 -0.325 0.000 1.032 180 L CA -1.448 53.277 54.840 -0.192 0.000 0.805 180 L CB 0.942 42.958 42.059 -0.072 0.000 1.253 180 L HN 0.096 nan 8.230 nan 0.000 0.452 181 Y N -0.172 119.955 120.300 -0.288 0.000 2.392 181 Y HA 0.460 5.010 4.550 -0.000 0.000 0.323 181 Y C 0.513 176.190 175.900 -0.370 0.000 1.291 181 Y CA -0.135 57.693 58.100 -0.454 0.000 1.345 181 Y CB 1.808 39.759 38.460 -0.849 0.000 1.320 181 Y HN 0.501 nan 8.280 nan 0.000 0.518 182 S N 1.680 117.433 115.700 0.089 0.000 2.563 182 S HA 0.665 5.135 4.470 -0.000 0.000 0.279 182 S C -2.042 172.724 174.600 0.276 0.000 1.155 182 S CA -0.731 57.611 58.200 0.236 0.000 0.928 182 S CB 0.421 63.707 63.200 0.143 0.000 1.107 182 S HN 0.639 nan 8.310 nan 0.000 0.462 183 L N 1.385 122.800 121.223 0.321 0.000 2.409 183 L HA 1.021 5.361 4.340 -0.000 0.000 0.255 183 L C -0.624 176.387 176.870 0.234 0.000 1.027 183 L CA -0.657 54.338 54.840 0.258 0.000 0.834 183 L CB 1.485 43.707 42.059 0.273 0.000 1.426 183 L HN 0.624 nan 8.230 nan 0.000 0.411 184 S N -0.479 115.389 115.700 0.280 0.000 2.536 184 S HA 0.851 5.321 4.470 -0.000 0.000 0.298 184 S C -0.526 174.339 174.600 0.442 0.000 1.083 184 S CA -0.640 57.744 58.200 0.308 0.000 0.995 184 S CB 1.534 64.869 63.200 0.225 0.000 1.058 184 S HN 0.888 nan 8.310 nan 0.000 0.488 185 S N 1.201 117.131 115.700 0.383 0.000 2.605 185 S HA 0.679 5.149 4.470 -0.000 0.000 0.308 185 S C -0.625 174.271 174.600 0.492 0.000 1.113 185 S CA -0.600 57.851 58.200 0.418 0.000 1.049 185 S CB 0.575 64.006 63.200 0.386 0.000 1.001 185 S HN 1.315 nan 8.310 nan 0.000 0.480 186 V N 2.995 123.111 119.914 0.337 0.000 2.769 186 V HA 0.988 5.108 4.120 -0.000 0.000 0.312 186 V C -0.520 175.542 176.094 -0.054 0.000 1.061 186 V CA -0.615 61.787 62.300 0.171 0.000 0.931 186 V CB 1.494 33.435 31.823 0.196 0.000 1.010 186 V HN 0.654 nan 8.190 nan 0.000 0.433 187 V N 2.721 122.446 119.914 -0.315 0.000 2.962 187 V HA 0.830 4.950 4.120 -0.000 0.000 0.313 187 V C -0.330 175.588 176.094 -0.293 0.000 1.099 187 V CA 0.332 62.380 62.300 -0.420 0.000 0.971 187 V CB 2.482 33.797 31.823 -0.847 0.000 1.028 187 V HN 1.373 nan 8.190 nan 0.000 0.430 188 T N 4.685 119.113 114.554 -0.211 0.000 2.809 188 T HA 0.693 5.043 4.350 -0.000 0.000 0.284 188 T C -0.790 173.810 174.700 -0.167 0.000 0.992 188 T CA 0.053 62.061 62.100 -0.154 0.000 0.957 188 T CB 0.680 69.514 68.868 -0.057 0.000 0.942 188 T HN 1.362 nan 8.240 nan 0.000 0.439 189 V N 3.088 122.881 119.914 -0.200 0.000 3.158 189 V HA 0.877 4.997 4.120 -0.000 0.000 0.315 189 V C -2.915 173.122 176.094 -0.095 0.000 1.148 189 V CA -3.173 59.025 62.300 -0.170 0.000 1.042 189 V CB 1.314 32.931 31.823 -0.344 0.000 1.101 189 V HN 0.596 nan 8.190 nan 0.000 0.448 190 P HA 0.306 nan 4.420 nan 0.000 0.271 190 P C 0.638 177.933 177.300 -0.009 0.000 1.220 190 P CA 0.245 63.341 63.100 -0.007 0.000 0.768 190 P CB 1.039 32.755 31.700 0.027 0.000 0.848 191 S N 1.557 117.250 115.700 -0.013 0.000 2.370 191 S HA -0.189 4.281 4.470 -0.000 0.000 0.226 191 S C 1.945 176.553 174.600 0.014 0.000 1.033 191 S CA 1.765 59.960 58.200 -0.008 0.000 1.011 191 S CB -0.675 62.520 63.200 -0.008 0.000 0.852 191 S HN 0.632 nan 8.310 nan 0.000 0.457 192 S N 2.211 117.923 115.700 0.019 0.000 2.444 192 S HA -0.167 4.303 4.470 -0.000 0.000 0.225 192 S C 1.202 175.831 174.600 0.048 0.000 1.042 192 S CA 1.797 60.014 58.200 0.028 0.000 1.132 192 S CB -0.730 62.484 63.200 0.023 0.000 1.099 192 S HN 0.626 nan 8.310 nan 0.000 0.417 193 S N 1.696 117.435 115.700 0.065 0.000 3.829 193 S HA 0.330 4.800 4.470 -0.000 0.000 0.250 193 S C 0.265 174.974 174.600 0.182 0.000 1.263 193 S CA -0.366 57.892 58.200 0.098 0.000 0.955 193 S CB 0.608 63.863 63.200 0.091 0.000 1.611 193 S HN 0.473 nan 8.310 nan 0.000 0.483 194 L N 2.708 124.019 121.223 0.147 0.000 2.678 194 L HA 0.484 4.824 4.340 -0.000 0.000 0.211 194 L C 2.045 179.012 176.870 0.161 0.000 1.043 194 L CA 1.518 56.473 54.840 0.192 0.000 0.881 194 L CB -0.977 41.135 42.059 0.088 0.000 1.361 194 L HN 0.596 nan 8.230 nan 0.000 0.484 195 G N -0.627 108.229 108.800 0.094 0.000 2.404 195 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.215 195 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.215 195 G C 1.396 176.329 174.900 0.055 0.000 1.174 195 G CA 1.600 46.741 45.100 0.069 0.000 0.780 195 G HN 0.476 nan 8.290 nan 0.000 0.537 196 T N -0.812 113.768 114.554 0.045 0.000 2.612 196 T HA -0.039 4.311 4.350 -0.000 0.000 0.259 196 T C 1.411 176.101 174.700 -0.016 0.000 1.065 196 T CA 1.195 63.305 62.100 0.016 0.000 1.167 196 T CB -0.398 68.478 68.868 0.013 0.000 0.863 196 T HN 0.282 nan 8.240 nan 0.000 0.407 197 Q N 3.297 123.076 119.800 -0.036 0.000 2.332 197 Q HA 0.325 4.665 4.340 -0.000 0.000 0.263 197 Q C -0.054 175.762 176.000 -0.305 0.000 0.979 197 Q CA -0.079 55.608 55.803 -0.193 0.000 0.885 197 Q CB 0.686 29.273 28.738 -0.251 0.000 1.218 197 Q HN 0.661 nan 8.270 nan 0.000 0.405 198 T N 1.746 116.097 114.554 -0.339 0.000 2.922 198 T HA 0.536 4.886 4.350 -0.000 0.000 0.285 198 T C -0.883 173.553 174.700 -0.440 0.000 1.005 198 T CA -0.401 61.562 62.100 -0.229 0.000 1.061 198 T CB 0.455 69.275 68.868 -0.081 0.000 1.007 198 T HN 0.492 nan 8.240 nan 0.000 0.502 199 Y N 1.858 122.217 120.300 0.099 0.000 2.349 199 Y HA 0.544 5.094 4.550 -0.000 0.000 0.324 199 Y C -0.069 175.988 175.900 0.262 0.000 1.005 199 Y CA -1.061 57.139 58.100 0.167 0.000 1.240 199 Y CB 1.115 39.646 38.460 0.118 0.000 1.117 199 Y HN 0.591 nan 8.280 nan 0.000 0.463 200 I N 2.059 122.860 120.570 0.385 0.000 2.648 200 I HA 0.467 4.637 4.170 -0.000 0.000 0.304 200 I C -0.495 175.711 176.117 0.148 0.000 1.009 200 I CA -0.967 60.470 61.300 0.229 0.000 1.114 200 I CB 1.946 40.001 38.000 0.092 0.000 1.293 200 I HN 0.573 nan 8.210 nan 0.000 0.449 201 c N 4.104 122.577 118.600 -0.211 0.000 2.647 201 c HA 0.429 4.999 4.570 -0.000 0.000 0.273 201 c C -0.503 173.273 174.090 -0.523 0.000 1.088 201 c CA -0.876 54.963 56.329 -0.817 0.000 1.529 201 c CB -1.561 40.478 42.510 -0.785 0.000 1.810 201 c HN 0.805 nan 8.230 nan 0.000 0.422 202 N N 3.190 121.626 118.700 -0.439 0.000 2.399 202 N HA 0.364 5.104 4.740 -0.000 0.000 0.259 202 N C -0.648 174.702 175.510 -0.267 0.000 1.160 202 N CA -0.072 52.819 53.050 -0.264 0.000 0.946 202 N CB 0.992 39.380 38.487 -0.165 0.000 1.156 202 N HN 0.436 nan 8.380 nan 0.000 0.489 203 V N 2.749 122.534 119.914 -0.215 0.000 2.384 203 V HA 0.332 4.452 4.120 -0.000 0.000 0.287 203 V C -0.200 175.817 176.094 -0.128 0.000 1.020 203 V CA -0.814 61.374 62.300 -0.186 0.000 0.850 203 V CB 1.238 32.945 31.823 -0.192 0.000 0.987 203 V HN 0.701 nan 8.190 nan 0.000 0.436 204 N N 2.554 121.190 118.700 -0.108 0.000 2.314 204 N HA 0.390 5.130 4.740 -0.000 0.000 0.294 204 N C -1.290 174.209 175.510 -0.018 0.000 1.029 204 N CA -0.447 52.567 53.050 -0.060 0.000 0.845 204 N CB 1.850 40.306 38.487 -0.053 0.000 1.321 204 N HN 0.832 nan 8.380 nan 0.000 0.481 205 H N 2.434 121.432 119.070 -0.121 0.000 2.854 205 H HA 0.116 4.672 4.556 -0.000 0.000 0.275 205 H C 0.382 175.679 175.328 -0.051 0.000 1.198 205 H CA -0.250 55.732 56.048 -0.111 0.000 1.489 205 H CB 1.003 30.687 29.762 -0.130 0.000 1.519 205 H HN 0.572 nan 8.280 nan 0.000 0.503 206 K N 3.461 123.758 120.400 -0.173 0.000 2.147 206 K HA -0.017 4.303 4.320 -0.000 0.000 0.205 206 K C -1.034 175.420 176.600 -0.243 0.000 1.049 206 K CA 0.843 57.032 56.287 -0.164 0.000 0.936 206 K CB -0.157 32.287 32.500 -0.093 0.000 0.722 206 K HN 0.444 nan 8.250 nan 0.000 0.446 207 P HA -0.058 nan 4.420 nan 0.000 0.230 207 P C 0.312 177.456 177.300 -0.260 0.000 1.158 207 P CA 1.023 63.923 63.100 -0.333 0.000 0.769 207 P CB 0.318 31.802 31.700 -0.359 0.000 0.807 208 S N -3.465 112.054 115.700 -0.302 0.000 2.666 208 S HA 0.148 4.618 4.470 -0.000 0.000 0.239 208 S C 0.460 175.038 174.600 -0.037 0.000 1.031 208 S CA -0.426 57.730 58.200 -0.075 0.000 1.015 208 S CB -0.770 62.480 63.200 0.083 0.000 0.981 208 S HN -0.101 nan 8.310 nan 0.000 0.547 209 N N 1.641 120.299 118.700 -0.069 0.000 2.725 209 N HA -0.117 4.623 4.740 -0.000 0.000 0.251 209 N C -1.090 174.412 175.510 -0.014 0.000 1.031 209 N CA 1.209 54.235 53.050 -0.039 0.000 0.720 209 N CB -1.842 36.629 38.487 -0.026 0.000 0.930 209 N HN 0.519 nan 8.380 nan 0.000 0.543 210 T N 1.013 115.567 114.554 -0.000 0.000 2.753 210 T HA 0.355 4.705 4.350 -0.000 0.000 0.297 210 T C 0.504 175.204 174.700 -0.001 0.000 0.981 210 T CA -0.322 61.793 62.100 0.025 0.000 0.956 210 T CB 1.190 70.118 68.868 0.099 0.000 0.936 210 T HN 0.032 nan 8.240 nan 0.000 0.463 211 K N 2.528 122.915 120.400 -0.022 0.000 2.323 211 K HA 0.669 4.988 4.320 -0.000 0.000 0.259 211 K C -1.204 175.365 176.600 -0.051 0.000 0.947 211 K CA -0.533 55.730 56.287 -0.040 0.000 0.819 211 K CB 1.679 34.156 32.500 -0.038 0.000 1.109 211 K HN 0.301 nan 8.250 nan 0.000 0.429 212 V N 3.152 123.022 119.914 -0.074 0.000 2.525 212 V HA 0.309 4.429 4.120 -0.000 0.000 0.299 212 V C -1.103 174.928 176.094 -0.104 0.000 1.034 212 V CA -1.036 61.212 62.300 -0.086 0.000 0.863 212 V CB 1.835 33.597 31.823 -0.101 0.000 0.999 212 V HN 0.687 nan 8.190 nan 0.000 0.423 213 D N 3.799 124.147 120.400 -0.085 0.000 2.280 213 D HA 0.577 5.217 4.640 -0.000 0.000 0.236 213 D C -0.214 176.042 176.300 -0.072 0.000 1.082 213 D CA -0.402 53.545 54.000 -0.088 0.000 0.834 213 D CB 2.177 42.941 40.800 -0.059 0.000 1.100 213 D HN 0.317 nan 8.370 nan 0.000 0.486 214 K N 1.093 121.440 120.400 -0.088 0.000 2.328 214 K HA 0.463 4.783 4.320 -0.000 0.000 0.246 214 K C -0.991 175.619 176.600 0.016 0.000 0.955 214 K CA -0.819 55.440 56.287 -0.047 0.000 0.817 214 K CB 1.581 34.038 32.500 -0.070 0.000 1.208 214 K HN 0.115 nan 8.250 nan 0.000 0.432 215 K N 2.915 123.350 120.400 0.059 0.000 2.626 215 K HA 0.314 4.634 4.320 -0.000 0.000 0.223 215 K C -1.310 175.370 176.600 0.133 0.000 0.992 215 K CA -0.615 55.739 56.287 0.111 0.000 1.024 215 K CB 0.961 33.510 32.500 0.081 0.000 1.225 215 K HN 0.369 nan 8.250 nan 0.000 0.498 216 V N 3.684 123.711 119.914 0.189 0.000 2.614 216 V HA 0.217 4.337 4.120 -0.000 0.000 0.291 216 V C -0.022 176.160 176.094 0.146 0.000 1.049 216 V CA -0.029 62.374 62.300 0.172 0.000 1.038 216 V CB 0.843 32.792 31.823 0.211 0.000 0.980 216 V HN 0.865 nan 8.190 nan 0.000 0.481 217 E N 4.645 124.912 120.200 0.111 0.000 2.445 217 E HA 0.700 5.050 4.350 -0.000 0.000 0.279 217 E C -3.054 173.588 176.600 0.070 0.000 1.018 217 E CA -1.864 54.591 56.400 0.092 0.000 0.816 217 E CB 0.890 30.642 29.700 0.086 0.000 1.356 217 E HN 0.357 nan 8.360 nan 0.000 0.462 218 P HA 0.000 nan 4.420 nan 0.000 0.216 218 P CA 0.000 63.126 63.100 0.044 0.000 0.800 218 P CB 0.000 31.723 31.700 0.038 0.000 0.726