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 3jyw_1_B DATA FIRST_RESID 2 DATA SEQUENCE GRVIRNQRKG AGSIFTSHTR LRQGAAKLRT LDYAERHGYI RGIVKQIVHD DATA SEQUENCE SGRGAPLAKV VFRDPYKYRL REEIFIANEG VHTGQFIYAG KKASLNVGNV DATA SEQUENCE LPLGSVPEGT IVSNVEEKPG DRGALARASG NYVIIIGHNP DENKTRVRLP DATA SEQUENCE SGAKKVISSD ARGVIGVIAG GGRVDKPLLK AGRAFHKYRL KRNSWPKTRG DATA SEQUENCE VAMNPVDHPH GGGNHQHIGK ASTISRGAVS GQKAGLIAAR RTG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 2 G C 0.000 174.909 174.900 0.015 0.000 0.946 2 G CA 0.000 45.106 45.100 0.010 0.000 0.502 3 R N -1.259 119.253 120.500 0.020 0.000 2.542 3 R HA 0.608 4.950 4.340 0.004 0.000 0.227 3 R C -0.077 176.240 176.300 0.027 0.000 1.257 3 R CA -0.679 55.434 56.100 0.021 0.000 1.053 3 R CB 0.235 30.548 30.300 0.021 0.000 1.463 3 R HN 0.246 nan 8.270 nan 0.000 0.550 4 V N 4.054 123.984 119.914 0.027 0.000 2.455 4 V HA 0.077 4.200 4.120 0.004 0.000 0.273 4 V C 0.712 176.830 176.094 0.041 0.000 1.045 4 V CA -0.438 61.880 62.300 0.030 0.000 0.976 4 V CB 0.608 32.445 31.823 0.024 0.000 0.993 4 V HN 0.456 nan 8.190 nan 0.000 0.475 5 I N 3.114 123.717 120.570 0.055 0.000 2.779 5 I HA 0.297 4.469 4.170 0.004 0.000 0.285 5 I C 1.285 177.426 176.117 0.041 0.000 1.134 5 I CA -0.084 61.264 61.300 0.080 0.000 1.398 5 I CB 0.190 38.276 38.000 0.144 0.000 1.404 5 I HN 0.655 nan 8.210 nan 0.000 0.587 6 R N 3.257 123.760 120.500 0.004 0.000 2.148 6 R HA -0.090 4.252 4.340 0.004 0.000 0.223 6 R C 1.843 178.148 176.300 0.008 0.000 1.088 6 R CA 1.407 57.501 56.100 -0.010 0.000 0.985 6 R CB -0.124 30.135 30.300 -0.068 0.000 0.880 6 R HN 0.898 nan 8.270 nan 0.000 0.451 7 N N -0.003 118.696 118.700 -0.001 0.000 2.396 7 N HA -0.220 4.522 4.740 0.004 0.000 0.180 7 N C 1.543 177.057 175.510 0.006 0.000 1.028 7 N CA 0.805 53.862 53.050 0.012 0.000 0.893 7 N CB -0.176 38.323 38.487 0.020 0.000 0.967 7 N HN 0.389 nan 8.380 nan 0.000 0.440 8 Q N 0.937 120.743 119.800 0.009 0.000 2.172 8 Q HA 0.038 4.380 4.340 0.004 0.000 0.200 8 Q C 0.380 176.360 176.000 -0.033 0.000 0.964 8 Q CA 0.455 56.253 55.803 -0.009 0.000 0.855 8 Q CB 0.196 28.938 28.738 0.007 0.000 0.918 8 Q HN 0.294 nan 8.270 nan 0.000 0.444 9 R N 1.007 121.503 120.500 -0.007 0.000 3.710 9 R HA 0.074 4.417 4.340 0.004 0.000 0.201 9 R C 0.401 176.669 176.300 -0.053 0.000 1.641 9 R CA 0.136 56.238 56.100 0.002 0.000 1.390 9 R CB 0.268 30.613 30.300 0.075 0.000 1.341 9 R HN 0.119 nan 8.270 nan 0.000 0.728 10 K N -0.119 120.095 120.400 -0.310 0.000 2.631 10 K HA 0.067 4.389 4.320 0.004 0.000 0.200 10 K C 1.689 177.680 176.600 -1.015 0.000 1.481 10 K CA 0.402 56.225 56.287 -0.773 0.000 1.087 10 K CB 0.327 32.626 32.500 -0.335 0.000 1.502 10 K HN 0.399 nan 8.250 nan 0.000 0.560 11 G N 1.149 109.667 108.800 -0.470 0.000 2.404 11 G HA2 0.089 4.051 3.960 0.004 0.000 0.215 11 G HA3 0.089 4.051 3.960 0.004 0.000 0.215 11 G C 0.535 175.273 174.900 -0.270 0.000 1.174 11 G CA 0.882 45.792 45.100 -0.317 0.000 0.780 11 G HN 0.425 nan 8.290 nan 0.000 0.537 12 A N -1.781 120.922 122.820 -0.195 0.000 2.468 12 A HA 0.921 5.243 4.320 0.004 0.000 0.270 12 A C 0.268 177.873 177.584 0.034 0.000 1.217 12 A CA 0.167 52.170 52.037 -0.056 0.000 0.908 12 A CB 1.066 20.058 19.000 -0.013 0.000 1.423 12 A HN 1.833 nan 8.150 nan 0.000 0.459 13 G N -2.248 106.636 108.800 0.141 0.000 2.339 13 G HA2 0.450 4.413 3.960 0.004 0.000 0.381 13 G HA3 0.450 4.413 3.960 0.004 0.000 0.381 13 G C 0.410 175.426 174.900 0.193 0.000 1.400 13 G CA 0.677 45.903 45.100 0.210 0.000 1.002 13 G HN 1.779 nan 8.290 nan 0.000 0.633 14 S N -0.565 115.222 115.700 0.145 0.000 2.388 14 S HA 0.021 4.493 4.470 0.004 0.000 0.223 14 S C 2.350 176.997 174.600 0.078 0.000 1.034 14 S CA 1.685 59.943 58.200 0.098 0.000 0.963 14 S CB -0.146 63.097 63.200 0.073 0.000 0.827 14 S HN 1.318 nan 8.310 nan 0.000 0.481 15 I N 0.981 121.592 120.570 0.068 0.000 2.567 15 I HA 0.160 4.332 4.170 0.004 0.000 0.257 15 I C 0.026 175.968 176.117 -0.291 0.000 1.184 15 I CA 0.336 61.596 61.300 -0.067 0.000 1.451 15 I CB -0.536 37.425 38.000 -0.066 0.000 1.089 15 I HN 0.225 nan 8.210 nan 0.000 0.441 16 F N 0.523 120.502 119.950 0.049 0.000 2.759 16 F HA 0.354 4.883 4.527 0.003 0.000 0.322 16 F C 0.623 176.434 175.800 0.019 0.000 1.199 16 F CA -0.106 57.914 58.000 0.033 0.000 1.272 16 F CB -0.134 38.883 39.000 0.028 0.000 1.467 16 F HN -0.166 nan 8.300 nan 0.000 0.561 17 T N -0.030 114.559 114.554 0.057 0.000 2.896 17 T HA 0.764 5.116 4.350 0.004 0.000 0.297 17 T C -0.778 173.914 174.700 -0.014 0.000 1.108 17 T CA -0.361 61.762 62.100 0.039 0.000 1.004 17 T CB 1.399 70.296 68.868 0.049 0.000 1.159 17 T HN 0.315 nan 8.240 nan 0.000 0.499 18 S N 1.415 117.094 115.700 -0.034 0.000 2.656 18 S HA 0.329 4.802 4.470 0.004 0.000 0.265 18 S C -0.988 173.555 174.600 -0.096 0.000 1.110 18 S CA -1.114 57.045 58.200 -0.068 0.000 0.821 18 S CB 0.148 63.239 63.200 -0.182 0.000 1.099 18 S HN 1.090 nan 8.310 nan 0.000 0.471 19 H N -0.147 118.912 119.070 -0.019 0.000 3.070 19 H HA 0.307 4.865 4.556 0.004 0.000 0.313 19 H C 0.493 175.814 175.328 -0.012 0.000 0.997 19 H CA 0.803 56.842 56.048 -0.015 0.000 1.438 19 H CB 0.609 30.357 29.762 -0.022 0.000 1.455 19 H HN 0.795 nan 8.280 nan 0.000 0.575 20 T N 1.981 116.537 114.554 0.003 0.000 3.058 20 T HA 0.009 4.361 4.350 0.004 0.000 0.247 20 T C 1.792 176.504 174.700 0.021 0.000 0.987 20 T CA 0.391 62.474 62.100 -0.029 0.000 1.062 20 T CB 0.172 69.026 68.868 -0.024 0.000 1.048 20 T HN 0.692 nan 8.240 nan 0.000 0.468 21 R N 0.493 121.020 120.500 0.045 0.000 2.265 21 R HA 0.316 4.658 4.340 0.004 0.000 0.194 21 R C 2.172 178.504 176.300 0.053 0.000 0.931 21 R CA 0.108 56.232 56.100 0.041 0.000 1.032 21 R CB -0.174 30.145 30.300 0.032 0.000 0.980 21 R HN 0.311 nan 8.270 nan 0.000 0.497 22 L N 1.682 122.955 121.223 0.084 0.000 2.131 22 L HA -0.035 4.308 4.340 0.004 0.000 0.210 22 L C 0.009 176.929 176.870 0.083 0.000 1.092 22 L CA 1.479 56.366 54.840 0.079 0.000 0.759 22 L CB -0.456 41.659 42.059 0.094 0.000 0.903 22 L HN 0.186 nan 8.230 nan 0.000 0.435 23 R N 1.447 122.014 120.500 0.111 0.000 2.399 23 R HA -0.041 4.301 4.340 0.004 0.000 0.324 23 R C 1.540 177.865 176.300 0.042 0.000 1.030 23 R CA 0.052 56.199 56.100 0.079 0.000 0.984 23 R CB 0.228 30.562 30.300 0.058 0.000 0.961 23 R HN 0.463 nan 8.270 nan 0.000 0.433 24 Q N 2.029 121.849 119.800 0.033 0.000 2.364 24 Q HA -0.024 4.318 4.340 0.004 0.000 0.207 24 Q C 0.265 176.278 176.000 0.022 0.000 0.970 24 Q CA 0.815 56.634 55.803 0.027 0.000 0.888 24 Q CB 0.356 29.108 28.738 0.023 0.000 0.951 24 Q HN 0.747 nan 8.270 nan 0.000 0.469 25 G N 0.233 109.040 108.800 0.011 0.000 2.789 25 G HA2 0.306 4.268 3.960 0.004 0.000 0.353 25 G HA3 0.306 4.268 3.960 0.004 0.000 0.353 25 G C -0.659 174.230 174.900 -0.018 0.000 1.220 25 G CA -0.480 44.622 45.100 0.004 0.000 1.204 25 G HN 0.489 nan 8.290 nan 0.000 0.574 26 A N 1.449 124.251 122.820 -0.029 0.000 2.246 26 A HA 0.963 5.285 4.320 0.004 0.000 0.291 26 A C 1.134 178.687 177.584 -0.053 0.000 1.103 26 A CA 0.305 52.310 52.037 -0.054 0.000 0.844 26 A CB 0.887 19.850 19.000 -0.061 0.000 1.136 26 A HN 2.475 nan 8.150 nan 0.000 0.500 27 A N 1.391 124.169 122.820 -0.071 0.000 2.915 27 A HA 0.431 4.754 4.320 0.004 0.000 0.292 27 A C 0.584 178.127 177.584 -0.069 0.000 1.632 27 A CA -0.312 51.677 52.037 -0.079 0.000 1.337 27 A CB -0.599 18.337 19.000 -0.107 0.000 1.111 27 A HN 0.616 nan 8.150 nan 0.000 0.569 28 K N 0.588 120.958 120.400 -0.049 0.000 2.836 28 K HA 0.729 5.051 4.320 0.004 0.000 0.300 28 K C -0.363 176.212 176.600 -0.041 0.000 1.004 28 K CA -0.377 55.886 56.287 -0.040 0.000 1.140 28 K CB 0.316 32.803 32.500 -0.022 0.000 1.458 28 K HN 0.545 nan 8.250 nan 0.000 0.550 29 L N 0.564 121.773 121.223 -0.023 0.000 2.455 29 L HA 0.458 4.801 4.340 0.004 0.000 0.264 29 L C 0.241 177.114 176.870 0.005 0.000 0.968 29 L CA -0.675 54.164 54.840 -0.003 0.000 0.827 29 L CB 2.523 44.573 42.059 -0.015 0.000 1.317 29 L HN 0.417 nan 8.230 nan 0.000 0.407 30 R N -0.050 120.472 120.500 0.037 0.000 2.603 30 R HA 0.405 4.747 4.340 0.004 0.000 0.225 30 R C -0.169 176.093 176.300 -0.063 0.000 1.300 30 R CA -0.491 55.613 56.100 0.007 0.000 1.075 30 R CB 1.452 31.780 30.300 0.045 0.000 1.663 30 R HN 0.609 nan 8.270 nan 0.000 0.546 31 T N 0.904 115.386 114.554 -0.120 0.000 2.916 31 T HA 0.263 4.615 4.350 0.004 0.000 0.303 31 T C 0.692 175.143 174.700 -0.414 0.000 1.025 31 T CA -0.145 61.819 62.100 -0.226 0.000 1.142 31 T CB 0.064 68.827 68.868 -0.175 0.000 0.947 31 T HN 0.482 nan 8.240 nan 0.000 0.544 32 L N 1.992 122.950 121.223 -0.443 0.000 3.635 32 L HA 0.541 4.883 4.340 0.004 0.000 0.338 32 L C -0.428 176.210 176.870 -0.386 0.000 1.275 32 L CA -0.620 53.889 54.840 -0.550 0.000 1.092 32 L CB -0.095 41.789 42.059 -0.291 0.000 1.465 32 L HN 0.693 nan 8.230 nan 0.000 0.625 33 D N -0.203 120.008 120.400 -0.315 0.000 8.719 33 D HA -0.184 4.458 4.640 0.004 0.000 0.263 33 D C -0.064 176.166 176.300 -0.116 0.000 2.428 33 D CA 0.492 54.411 54.000 -0.134 0.000 2.301 33 D CB -0.674 40.102 40.800 -0.040 0.000 0.911 33 D HN 0.320 nan 8.370 nan 0.000 0.614 34 Y N 2.041 122.339 120.300 -0.003 0.000 2.286 34 Y HA 0.175 4.727 4.550 0.004 0.000 0.293 34 Y C 2.248 178.156 175.900 0.015 0.000 1.124 34 Y CA 1.274 59.377 58.100 0.005 0.000 1.178 34 Y CB -0.362 38.103 38.460 0.008 0.000 1.010 34 Y HN 0.526 nan 8.280 nan 0.000 0.536 35 A N 0.088 123.030 122.820 0.204 0.000 1.833 35 A HA -0.044 4.278 4.320 0.004 0.000 0.215 35 A C 0.947 178.583 177.584 0.087 0.000 1.275 35 A CA 1.124 53.239 52.037 0.131 0.000 0.602 35 A CB -0.640 18.431 19.000 0.119 0.000 0.929 35 A HN 0.283 nan 8.150 nan 0.000 0.462 36 E N -1.538 118.714 120.200 0.088 0.000 2.358 36 E HA -0.135 4.217 4.350 0.004 0.000 0.246 36 E C -0.538 176.070 176.600 0.013 0.000 1.127 36 E CA 0.434 56.872 56.400 0.063 0.000 0.726 36 E CB -1.565 28.164 29.700 0.050 0.000 1.272 36 E HN 0.437 nan 8.360 nan 0.000 0.390 37 R N 1.121 121.649 120.500 0.048 0.000 4.680 37 R HA 0.177 4.519 4.340 0.004 0.000 0.222 37 R C 0.131 176.525 176.300 0.157 0.000 1.803 37 R CA 0.484 56.615 56.100 0.051 0.000 1.560 37 R CB -0.701 29.645 30.300 0.078 0.000 1.412 37 R HN 0.569 nan 8.270 nan 0.000 0.815 38 H N -1.881 117.202 119.070 0.021 0.000 4.251 38 H HA -0.182 4.376 4.556 0.004 0.000 0.125 38 H C 0.712 176.089 175.328 0.082 0.000 0.689 38 H CA 1.143 57.208 56.048 0.028 0.000 1.244 38 H CB -1.269 28.499 29.762 0.010 0.000 0.672 38 H HN 0.765 nan 8.280 nan 0.000 0.576 39 G N -1.348 107.565 108.800 0.188 0.000 2.697 39 G HA2 -0.008 3.955 3.960 0.004 0.000 0.686 39 G HA3 -0.008 3.955 3.960 0.004 0.000 0.686 39 G C -0.456 174.586 174.900 0.237 0.000 1.179 39 G CA 0.011 45.228 45.100 0.196 0.000 0.765 39 G HN 0.308 nan 8.290 nan 0.000 0.649 40 Y N 1.486 121.814 120.300 0.047 0.000 2.972 40 Y HA 0.508 5.060 4.550 0.004 0.000 0.211 40 Y C 1.756 177.656 175.900 0.001 0.000 0.969 40 Y CA 0.470 58.587 58.100 0.029 0.000 1.574 40 Y CB -0.008 38.464 38.460 0.020 0.000 1.364 40 Y HN 0.544 nan 8.280 nan 0.000 0.467 41 I N 4.577 125.071 120.570 -0.126 0.000 2.270 41 I HA 0.213 4.385 4.170 0.004 0.000 0.300 41 I C -1.001 174.898 176.117 -0.364 0.000 1.186 41 I CA 0.093 61.147 61.300 -0.409 0.000 1.431 41 I CB -0.746 36.880 38.000 -0.624 0.000 1.485 41 I HN 0.221 nan 8.210 nan 0.000 0.650 42 R N 3.437 123.928 120.500 -0.015 0.000 2.604 42 R HA 0.884 5.227 4.340 0.004 0.000 0.261 42 R C -0.789 175.657 176.300 0.243 0.000 1.080 42 R CA -0.833 55.353 56.100 0.143 0.000 0.917 42 R CB 0.971 31.294 30.300 0.039 0.000 1.252 42 R HN 0.311 nan 8.270 nan 0.000 0.456 43 G N 1.509 110.426 108.800 0.195 0.000 2.677 43 G HA2 0.539 4.501 3.960 0.004 0.000 0.283 43 G HA3 0.539 4.501 3.960 0.004 0.000 0.283 43 G C -1.026 173.679 174.900 -0.326 0.000 1.221 43 G CA -0.586 44.543 45.100 0.047 0.000 0.851 43 G HN 0.837 nan 8.290 nan 0.000 0.504 44 I N -1.501 118.726 120.570 -0.571 0.000 3.062 44 I HA 0.834 5.006 4.170 0.004 0.000 0.316 44 I C -0.330 175.462 176.117 -0.542 0.000 1.041 44 I CA -1.242 59.645 61.300 -0.690 0.000 1.069 44 I CB 1.729 39.269 38.000 -0.766 0.000 1.300 44 I HN 0.227 nan 8.210 nan 0.000 0.518 45 V N 2.905 122.537 119.914 -0.469 0.000 2.509 45 V HA 0.345 4.468 4.120 0.004 0.000 0.284 45 V C 0.674 176.581 176.094 -0.312 0.000 1.047 45 V CA -0.574 61.496 62.300 -0.384 0.000 0.952 45 V CB 1.032 32.691 31.823 -0.274 0.000 0.988 45 V HN 0.741 nan 8.190 nan 0.000 0.469 46 K N 2.117 122.356 120.400 -0.270 0.000 3.590 46 K HA 0.281 4.604 4.320 0.004 0.000 0.170 46 K C 0.517 176.997 176.600 -0.200 0.000 1.138 46 K CA -0.037 56.105 56.287 -0.241 0.000 1.560 46 K CB 0.068 32.429 32.500 -0.233 0.000 2.149 46 K HN 0.652 nan 8.250 nan 0.000 0.487 47 Q N 0.066 119.770 119.800 -0.161 0.000 2.222 47 Q HA 0.363 4.705 4.340 0.004 0.000 0.211 47 Q C -1.028 174.943 176.000 -0.049 0.000 1.013 47 Q CA -0.340 55.397 55.803 -0.111 0.000 0.993 47 Q CB 0.919 29.580 28.738 -0.129 0.000 1.151 47 Q HN 0.147 nan 8.270 nan 0.000 0.544 48 I N 1.336 121.902 120.570 -0.008 0.000 2.439 48 I HA 0.332 4.504 4.170 0.004 0.000 0.283 48 I C -1.316 174.814 176.117 0.020 0.000 1.023 48 I CA -0.302 61.012 61.300 0.023 0.000 1.100 48 I CB 1.822 39.854 38.000 0.054 0.000 1.238 48 I HN 0.216 nan 8.210 nan 0.000 0.445 49 V N 4.243 124.171 119.914 0.022 0.000 2.925 49 V HA 0.404 4.527 4.120 0.004 0.000 0.311 49 V C -0.836 175.298 176.094 0.067 0.000 1.104 49 V CA -0.930 61.393 62.300 0.037 0.000 0.954 49 V CB 2.179 34.011 31.823 0.015 0.000 1.022 49 V HN 0.682 nan 8.190 nan 0.000 0.427 50 H N 3.287 122.344 119.070 -0.021 0.000 2.517 50 H HA 0.460 5.018 4.556 0.004 0.000 0.317 50 H C -0.443 174.872 175.328 -0.022 0.000 1.080 50 H CA -0.470 55.564 56.048 -0.023 0.000 1.301 50 H CB 0.948 30.692 29.762 -0.030 0.000 1.425 50 H HN 0.888 nan 8.280 nan 0.000 0.471 51 D N 2.908 123.229 120.400 -0.132 0.000 2.193 51 D HA 0.123 4.766 4.640 0.004 0.000 0.249 51 D C -0.355 175.873 176.300 -0.120 0.000 1.034 51 D CA -0.752 53.205 54.000 -0.072 0.000 0.902 51 D CB 1.881 42.630 40.800 -0.085 0.000 1.182 51 D HN 0.349 nan 8.370 nan 0.000 0.436 52 S N -0.337 115.397 115.700 0.057 0.000 2.565 52 S HA 0.532 5.005 4.470 0.004 0.000 0.274 52 S C 0.947 175.561 174.600 0.023 0.000 1.309 52 S CA 0.721 58.989 58.200 0.114 0.000 1.043 52 S CB 0.456 63.809 63.200 0.255 0.000 0.939 52 S HN 0.861 nan 8.310 nan 0.000 0.504 53 G N 4.626 113.421 108.800 -0.008 0.000 2.561 53 G HA2 -0.187 3.775 3.960 0.004 0.000 0.203 53 G HA3 -0.187 3.775 3.960 0.004 0.000 0.203 53 G C 1.016 175.862 174.900 -0.090 0.000 1.101 53 G CA 0.267 45.330 45.100 -0.062 0.000 0.711 53 G HN 0.619 nan 8.290 nan 0.000 0.511 54 R N 0.527 120.947 120.500 -0.135 0.000 2.055 54 R HA 0.396 4.739 4.340 0.004 0.000 0.226 54 R C 1.772 177.996 176.300 -0.127 0.000 1.135 54 R CA 1.243 57.254 56.100 -0.148 0.000 0.959 54 R CB -0.279 29.904 30.300 -0.195 0.000 0.854 54 R HN 1.527 nan 8.270 nan 0.000 0.431 55 G N 0.500 109.200 108.800 -0.168 0.000 2.370 55 G HA2 -0.052 3.910 3.960 0.004 0.000 0.268 55 G HA3 -0.052 3.910 3.960 0.004 0.000 0.268 55 G C -0.423 174.504 174.900 0.044 0.000 1.122 55 G CA 0.051 45.177 45.100 0.043 0.000 0.963 55 G HN 0.655 nan 8.290 nan 0.000 0.500 56 A N -0.329 122.412 122.820 -0.132 0.000 2.597 56 A HA 0.918 5.240 4.320 0.004 0.000 0.292 56 A C -2.916 174.628 177.584 -0.067 0.000 1.057 56 A CA -0.605 51.417 52.037 -0.026 0.000 0.674 56 A CB 1.694 20.659 19.000 -0.059 0.000 1.278 56 A HN 0.436 nan 8.150 nan 0.000 0.416 57 P HA 0.544 nan 4.420 nan 0.000 0.274 57 P C -0.531 176.753 177.300 -0.026 0.000 1.237 57 P CA -0.025 63.103 63.100 0.047 0.000 0.793 57 P CB 1.274 33.012 31.700 0.063 0.000 0.977 58 L N 1.403 122.614 121.223 -0.021 0.000 2.961 58 L HA 0.900 5.243 4.340 0.004 0.000 0.229 58 L C -0.693 176.181 176.870 0.007 0.000 2.040 58 L CA -0.772 54.047 54.840 -0.034 0.000 2.399 58 L CB 0.429 42.451 42.059 -0.063 0.000 2.432 58 L HN 0.638 nan 8.230 nan 0.000 0.587 59 A N -0.809 122.021 122.820 0.016 0.000 2.522 59 A HA 0.669 4.991 4.320 0.004 0.000 0.291 59 A C -1.807 175.785 177.584 0.014 0.000 1.039 59 A CA -0.723 51.333 52.037 0.033 0.000 0.643 59 A CB 0.918 19.979 19.000 0.100 0.000 1.310 59 A HN 0.245 nan 8.150 nan 0.000 0.436 60 K N -0.182 120.195 120.400 -0.037 0.000 2.221 60 K HA 0.835 5.158 4.320 0.004 0.000 0.243 60 K C -1.174 175.326 176.600 -0.166 0.000 0.968 60 K CA -0.596 55.640 56.287 -0.085 0.000 0.846 60 K CB 2.050 34.479 32.500 -0.117 0.000 1.141 60 K HN 0.651 nan 8.250 nan 0.000 0.434 61 V N 0.627 120.371 119.914 -0.282 0.000 3.049 61 V HA 0.389 4.511 4.120 0.004 0.000 0.309 61 V C -1.059 174.676 176.094 -0.599 0.000 1.148 61 V CA -0.981 61.007 62.300 -0.520 0.000 0.990 61 V CB 2.838 34.222 31.823 -0.732 0.000 1.039 61 V HN 0.484 nan 8.190 nan 0.000 0.430 62 V N 3.720 123.285 119.914 -0.582 0.000 2.769 62 V HA 0.684 4.806 4.120 0.004 0.000 0.312 62 V C -0.776 175.023 176.094 -0.493 0.000 1.058 62 V CA 0.043 62.094 62.300 -0.415 0.000 0.952 62 V CB 1.938 33.641 31.823 -0.200 0.000 1.019 62 V HN 0.788 nan 8.190 nan 0.000 0.445 63 F N 3.134 123.013 119.950 -0.119 0.000 2.021 63 F HA 0.392 4.922 4.527 0.004 0.000 0.211 63 F C 1.487 177.246 175.800 -0.067 0.000 1.258 63 F CA -0.253 57.672 58.000 -0.125 0.000 1.286 63 F CB 0.069 38.959 39.000 -0.183 0.000 1.870 63 F HN 0.465 nan 8.300 nan 0.000 0.187 64 R N 0.501 121.092 120.500 0.152 0.000 2.476 64 R HA 0.278 4.620 4.340 0.004 0.000 0.276 64 R C -1.501 174.843 176.300 0.073 0.000 0.941 64 R CA -0.077 56.056 56.100 0.055 0.000 1.088 64 R CB -1.198 29.036 30.300 -0.110 0.000 1.216 64 R HN 0.329 nan 8.270 nan 0.000 0.533 65 D N -0.060 120.425 120.400 0.142 0.000 2.340 65 D HA 0.400 5.042 4.640 0.004 0.000 0.243 65 D C -2.626 173.839 176.300 0.274 0.000 0.988 65 D CA -2.396 51.724 54.000 0.200 0.000 0.959 65 D CB 0.802 41.758 40.800 0.261 0.000 1.226 65 D HN -0.200 nan 8.370 nan 0.000 0.509 66 P HA 0.136 nan 4.420 nan 0.000 0.266 66 P C -1.404 175.800 177.300 -0.160 0.000 1.419 66 P CA 0.129 63.237 63.100 0.013 0.000 1.112 66 P CB -0.309 31.351 31.700 -0.067 0.000 1.438 67 Y N 2.734 123.009 120.300 -0.041 0.000 2.400 67 Y HA 0.285 4.837 4.550 0.004 0.000 0.335 67 Y C 0.883 176.709 175.900 -0.124 0.000 1.066 67 Y CA -0.369 57.682 58.100 -0.081 0.000 1.285 67 Y CB 1.560 39.945 38.460 -0.126 0.000 1.103 67 Y HN 0.067 nan 8.280 nan 0.000 0.490 68 K N 1.598 121.958 120.400 -0.068 0.000 2.641 68 K HA 0.235 4.557 4.320 0.004 0.000 0.222 68 K C -0.024 176.387 176.600 -0.314 0.000 1.474 68 K CA 0.759 56.944 56.287 -0.170 0.000 0.873 68 K CB -0.125 32.319 32.500 -0.093 0.000 1.817 68 K HN 0.510 nan 8.250 nan 0.000 0.419 69 Y N 1.704 121.961 120.300 -0.072 0.000 2.737 69 Y HA 0.144 4.696 4.550 0.004 0.000 0.190 69 Y C 2.372 178.206 175.900 -0.110 0.000 0.946 69 Y CA 1.025 59.083 58.100 -0.070 0.000 1.347 69 Y CB -0.670 37.755 38.460 -0.059 0.000 1.071 69 Y HN 0.042 nan 8.280 nan 0.000 0.460 70 R N 0.468 121.026 120.500 0.097 0.000 2.265 70 R HA -0.218 4.124 4.340 0.004 0.000 0.256 70 R C 0.035 176.273 176.300 -0.103 0.000 1.120 70 R CA 1.652 57.743 56.100 -0.015 0.000 0.956 70 R CB -1.598 28.681 30.300 -0.036 0.000 0.925 70 R HN 0.132 nan 8.270 nan 0.000 0.448 71 L N 2.799 123.860 121.223 -0.270 0.000 2.315 71 L HA 0.195 4.538 4.340 0.004 0.000 0.283 71 L C 0.065 176.795 176.870 -0.233 0.000 1.089 71 L CA 0.329 54.941 54.840 -0.380 0.000 0.833 71 L CB 1.022 42.563 42.059 -0.864 0.000 1.170 71 L HN 0.300 nan 8.230 nan 0.000 0.442 72 R N 3.300 123.783 120.500 -0.028 0.000 2.280 72 R HA 0.264 4.607 4.340 0.004 0.000 0.326 72 R C 0.152 176.537 176.300 0.143 0.000 1.080 72 R CA -0.172 55.966 56.100 0.063 0.000 1.002 72 R CB 1.181 31.503 30.300 0.037 0.000 1.136 72 R HN 0.605 nan 8.270 nan 0.000 0.509 73 E N 1.263 121.611 120.200 0.247 0.000 2.763 73 E HA -0.072 4.280 4.350 0.004 0.000 0.282 73 E C -0.753 175.920 176.600 0.123 0.000 1.124 73 E CA -0.043 56.471 56.400 0.191 0.000 2.045 73 E CB -0.182 29.651 29.700 0.222 0.000 2.468 73 E HN 0.217 nan 8.360 nan 0.000 1.058 74 E N 2.879 123.127 120.200 0.081 0.000 2.238 74 E HA 0.215 4.568 4.350 0.004 0.000 0.264 74 E C -0.159 176.416 176.600 -0.042 0.000 1.136 74 E CA -0.110 56.227 56.400 -0.105 0.000 0.929 74 E CB -0.100 29.309 29.700 -0.484 0.000 1.010 74 E HN 0.350 nan 8.360 nan 0.000 0.440 75 I N 2.253 122.823 120.570 -0.002 0.000 2.474 75 I HA 0.581 4.753 4.170 0.004 0.000 0.294 75 I C -1.150 174.998 176.117 0.051 0.000 1.005 75 I CA -1.056 60.250 61.300 0.011 0.000 1.113 75 I CB 0.801 38.798 38.000 -0.005 0.000 1.289 75 I HN 0.367 nan 8.210 nan 0.000 0.436 76 F N 6.297 126.188 119.950 -0.098 0.000 2.480 76 F HA 0.573 5.102 4.527 0.004 0.000 0.329 76 F C -0.172 175.592 175.800 -0.060 0.000 1.091 76 F CA -1.256 56.692 58.000 -0.086 0.000 0.972 76 F CB 1.545 40.469 39.000 -0.126 0.000 1.150 76 F HN 0.527 nan 8.300 nan 0.000 0.467 77 I N 5.128 125.139 120.570 -0.932 0.000 2.587 77 I HA 0.292 4.464 4.170 0.004 0.000 0.284 77 I C -0.071 175.790 176.117 -0.426 0.000 1.134 77 I CA 0.216 61.153 61.300 -0.605 0.000 1.410 77 I CB 0.065 37.724 38.000 -0.568 0.000 1.392 77 I HN 0.634 nan 8.210 nan 0.000 0.545 78 A N 7.660 130.377 122.820 -0.171 0.000 2.347 78 A HA 0.390 4.712 4.320 0.004 0.000 0.287 78 A C -0.001 177.557 177.584 -0.044 0.000 1.199 78 A CA -0.341 51.666 52.037 -0.051 0.000 0.851 78 A CB -0.266 18.719 19.000 -0.024 0.000 1.118 78 A HN 0.864 nan 8.150 nan 0.000 0.525 79 N N 1.122 119.826 118.700 0.005 0.000 2.362 79 N HA 0.182 4.924 4.740 0.004 0.000 0.299 79 N C -0.764 174.762 175.510 0.027 0.000 1.170 79 N CA -0.682 52.374 53.050 0.010 0.000 0.825 79 N CB 1.591 40.094 38.487 0.027 0.000 1.299 79 N HN 0.800 nan 8.380 nan 0.000 0.502 80 E N 0.882 121.090 120.200 0.014 0.000 2.299 80 E HA 0.122 4.474 4.350 0.004 0.000 0.272 80 E C -0.831 175.782 176.600 0.022 0.000 1.043 80 E CA -0.124 56.283 56.400 0.012 0.000 0.895 80 E CB 0.388 30.088 29.700 0.001 0.000 1.011 80 E HN 0.723 nan 8.360 nan 0.000 0.432 81 G N 4.480 113.296 108.800 0.026 0.000 3.164 81 G HA2 0.346 4.308 3.960 0.004 0.000 0.312 81 G HA3 0.346 4.308 3.960 0.004 0.000 0.312 81 G C -0.217 174.712 174.900 0.049 0.000 1.530 81 G CA -0.423 44.689 45.100 0.020 0.000 1.079 81 G HN 0.452 nan 8.290 nan 0.000 0.527 82 V N 0.604 120.565 119.914 0.077 0.000 2.637 82 V HA 0.781 4.903 4.120 0.004 0.000 0.296 82 V C -0.059 176.117 176.094 0.137 0.000 1.046 82 V CA -0.197 62.164 62.300 0.102 0.000 1.066 82 V CB 0.815 32.726 31.823 0.147 0.000 0.968 82 V HN 0.929 nan 8.190 nan 0.000 0.483 83 H N 1.425 120.469 119.070 -0.043 0.000 2.864 83 H HA 0.432 4.991 4.556 0.004 0.000 0.265 83 H C -0.391 174.878 175.328 -0.098 0.000 1.452 83 H CA 0.184 56.197 56.048 -0.059 0.000 1.153 83 H CB 0.940 30.679 29.762 -0.039 0.000 1.792 83 H HN 1.071 nan 8.280 nan 0.000 0.472 84 T N 0.092 114.318 114.554 -0.547 0.000 2.870 84 T HA 0.452 4.805 4.350 0.004 0.000 0.300 84 T C 1.061 175.639 174.700 -0.203 0.000 0.989 84 T CA 0.495 62.360 62.100 -0.392 0.000 1.139 84 T CB 0.515 69.116 68.868 -0.445 0.000 0.920 84 T HN 1.578 nan 8.240 nan 0.000 0.537 85 G N 2.070 110.743 108.800 -0.211 0.000 2.151 85 G HA2 -0.106 3.856 3.960 0.004 0.000 0.156 85 G HA3 -0.106 3.856 3.960 0.004 0.000 0.156 85 G C -0.393 174.443 174.900 -0.108 0.000 1.017 85 G CA -0.417 44.594 45.100 -0.148 0.000 0.686 85 G HN 0.926 nan 8.290 nan 0.000 0.503 86 Q N -1.117 118.576 119.800 -0.178 0.000 2.379 86 Q HA 0.666 5.008 4.340 0.004 0.000 0.278 86 Q C -0.932 174.921 176.000 -0.245 0.000 1.068 86 Q CA -0.850 54.903 55.803 -0.083 0.000 0.816 86 Q CB 1.937 30.682 28.738 0.012 0.000 1.387 86 Q HN 0.146 nan 8.270 nan 0.000 0.413 87 F N 1.263 121.139 119.950 -0.122 0.000 2.377 87 F HA 0.416 4.945 4.527 0.004 0.000 0.328 87 F C 0.353 175.946 175.800 -0.345 0.000 1.094 87 F CA -0.641 57.188 58.000 -0.285 0.000 1.093 87 F CB 0.831 39.587 39.000 -0.407 0.000 1.214 87 F HN 0.250 nan 8.300 nan 0.000 0.518 88 I N 1.691 122.093 120.570 -0.281 0.000 2.607 88 I HA 0.358 4.530 4.170 0.004 0.000 0.305 88 I C -0.775 175.072 176.117 -0.450 0.000 0.995 88 I CA -1.235 59.922 61.300 -0.239 0.000 1.148 88 I CB 1.322 39.153 38.000 -0.282 0.000 1.323 88 I HN 0.498 nan 8.210 nan 0.000 0.461 89 Y N 1.646 122.013 120.300 0.112 0.000 2.581 89 Y HA 0.746 5.299 4.550 0.004 0.000 0.345 89 Y C 0.322 176.267 175.900 0.074 0.000 1.036 89 Y CA -0.602 57.550 58.100 0.087 0.000 1.042 89 Y CB 2.093 40.588 38.460 0.058 0.000 1.289 89 Y HN 0.714 nan 8.280 nan 0.000 0.471 90 A N 0.478 123.422 122.820 0.206 0.000 4.015 90 A HA 0.950 5.272 4.320 0.004 0.000 0.233 90 A C 0.020 177.657 177.584 0.088 0.000 0.909 90 A CA -0.388 51.715 52.037 0.111 0.000 0.683 90 A CB 0.608 19.628 19.000 0.033 0.000 1.540 90 A HN 1.775 nan 8.150 nan 0.000 0.809 91 G N -1.199 107.626 108.800 0.041 0.000 2.712 91 G HA2 -0.047 3.915 3.960 0.004 0.000 0.683 91 G HA3 -0.047 3.915 3.960 0.004 0.000 0.683 91 G C 0.145 175.072 174.900 0.045 0.000 1.320 91 G CA 0.312 45.441 45.100 0.049 0.000 0.847 91 G HN 0.773 nan 8.290 nan 0.000 0.553 92 K N 0.096 120.531 120.400 0.058 0.000 1.975 92 K HA 0.012 4.334 4.320 0.004 0.000 0.210 92 K C 1.757 178.372 176.600 0.025 0.000 1.041 92 K CA 1.409 57.725 56.287 0.049 0.000 0.942 92 K CB -0.005 32.531 32.500 0.060 0.000 0.729 92 K HN 0.344 nan 8.250 nan 0.000 0.439 93 K N 1.484 121.892 120.400 0.014 0.000 3.001 93 K HA 0.196 4.518 4.320 0.004 0.000 0.257 93 K C -0.779 175.815 176.600 -0.009 0.000 1.290 93 K CA -0.487 55.797 56.287 -0.004 0.000 1.252 93 K CB 0.187 32.678 32.500 -0.014 0.000 1.656 93 K HN 0.180 nan 8.250 nan 0.000 0.351 94 A N 0.586 123.409 122.820 0.006 0.000 2.280 94 A HA 0.260 4.582 4.320 0.004 0.000 0.268 94 A C -0.063 177.517 177.584 -0.007 0.000 1.111 94 A CA -0.497 51.546 52.037 0.011 0.000 0.814 94 A CB 0.403 19.433 19.000 0.049 0.000 1.093 94 A HN 0.548 nan 8.150 nan 0.000 0.498 95 S N 0.704 116.392 115.700 -0.019 0.000 2.465 95 S HA 0.453 4.925 4.470 0.004 0.000 0.279 95 S C -0.326 174.281 174.600 0.012 0.000 1.201 95 S CA -0.665 57.512 58.200 -0.039 0.000 1.053 95 S CB 0.250 63.376 63.200 -0.123 0.000 0.953 95 S HN 0.432 nan 8.310 nan 0.000 0.488 96 L N 4.751 125.980 121.223 0.010 0.000 2.363 96 L HA 0.444 4.786 4.340 0.004 0.000 0.286 96 L C 0.336 177.226 176.870 0.034 0.000 1.106 96 L CA 0.385 55.241 54.840 0.027 0.000 0.859 96 L CB -1.500 40.569 42.059 0.018 0.000 1.223 96 L HN 0.759 nan 8.230 nan 0.000 0.446 97 N N 1.420 120.155 118.700 0.057 0.000 2.416 97 N HA 0.273 5.015 4.740 0.004 0.000 0.276 97 N C -0.985 174.566 175.510 0.068 0.000 1.261 97 N CA -0.549 52.539 53.050 0.064 0.000 0.790 97 N CB 3.403 41.946 38.487 0.094 0.000 1.554 97 N HN 0.184 nan 8.380 nan 0.000 0.481 98 V N 0.795 120.742 119.914 0.055 0.000 2.470 98 V HA 0.485 4.608 4.120 0.004 0.000 0.276 98 V C 1.060 177.202 176.094 0.080 0.000 1.040 98 V CA 1.381 63.709 62.300 0.047 0.000 1.008 98 V CB -0.225 31.608 31.823 0.017 0.000 0.990 98 V HN 1.009 nan 8.190 nan 0.000 0.477 99 G N 4.739 113.600 108.800 0.101 0.000 2.184 99 G HA2 -0.194 3.768 3.960 0.004 0.000 0.206 99 G HA3 -0.194 3.768 3.960 0.004 0.000 0.206 99 G C -0.122 174.925 174.900 0.246 0.000 0.995 99 G CA 0.026 45.229 45.100 0.172 0.000 0.651 99 G HN 0.766 nan 8.290 nan 0.000 0.511 100 N N 0.100 118.914 118.700 0.190 0.000 2.400 100 N HA 0.590 5.332 4.740 0.004 0.000 0.288 100 N C -0.041 175.572 175.510 0.172 0.000 1.024 100 N CA -0.349 52.828 53.050 0.211 0.000 0.894 100 N CB 2.142 40.743 38.487 0.192 0.000 1.173 100 N HN 0.113 nan 8.380 nan 0.000 0.487 101 V N 3.501 123.533 119.914 0.197 0.000 2.432 101 V HA 0.599 4.721 4.120 0.004 0.000 0.275 101 V C -0.082 176.068 176.094 0.094 0.000 1.043 101 V CA -0.423 61.952 62.300 0.125 0.000 0.925 101 V CB 0.055 31.963 31.823 0.142 0.000 0.985 101 V HN 0.566 nan 8.190 nan 0.000 0.466 102 L N 3.455 124.714 121.223 0.060 0.000 2.999 102 L HA 0.757 5.099 4.340 0.004 0.000 0.274 102 L C -3.150 173.742 176.870 0.036 0.000 1.044 102 L CA -1.920 52.950 54.840 0.049 0.000 0.943 102 L CB 0.984 43.079 42.059 0.060 0.000 1.522 102 L HN 0.208 nan 8.230 nan 0.000 0.400 103 P HA 0.345 nan 4.420 nan 0.000 0.274 103 P C 0.600 177.928 177.300 0.047 0.000 1.260 103 P CA -0.223 62.897 63.100 0.033 0.000 0.793 103 P CB 0.544 32.258 31.700 0.024 0.000 1.048 104 L N -0.047 121.215 121.223 0.066 0.000 2.270 104 L HA 0.041 4.383 4.340 0.004 0.000 0.210 104 L C 2.409 179.340 176.870 0.102 0.000 1.104 104 L CA 1.415 56.330 54.840 0.125 0.000 0.804 104 L CB -1.045 41.112 42.059 0.164 0.000 0.937 104 L HN 0.530 nan 8.230 nan 0.000 0.450 105 G N 0.035 108.831 108.800 -0.008 0.000 2.422 105 G HA2 -0.246 3.717 3.960 0.004 0.000 0.218 105 G HA3 -0.246 3.717 3.960 0.004 0.000 0.218 105 G C 1.783 176.583 174.900 -0.165 0.000 1.140 105 G CA 0.983 45.983 45.100 -0.167 0.000 0.775 105 G HN 0.483 nan 8.290 nan 0.000 0.545 106 S N -0.011 115.653 115.700 -0.060 0.000 2.436 106 S HA 0.093 4.565 4.470 0.004 0.000 0.228 106 S C 1.175 175.762 174.600 -0.021 0.000 1.014 106 S CA 0.547 58.724 58.200 -0.038 0.000 0.950 106 S CB -0.665 62.530 63.200 -0.008 0.000 0.784 106 S HN 0.585 nan 8.310 nan 0.000 0.504 107 V N -0.011 119.911 119.914 0.013 0.000 2.607 107 V HA 0.578 4.700 4.120 0.004 0.000 0.289 107 V C -2.576 173.566 176.094 0.080 0.000 1.053 107 V CA -2.413 59.918 62.300 0.051 0.000 0.996 107 V CB 0.272 32.142 31.823 0.079 0.000 0.995 107 V HN 0.018 nan 8.190 nan 0.000 0.476 108 P HA 0.242 nan 4.420 nan 0.000 0.286 108 P C -0.331 177.077 177.300 0.180 0.000 1.293 108 P CA -0.519 62.649 63.100 0.115 0.000 0.770 108 P CB 0.315 32.052 31.700 0.061 0.000 1.206 109 E N -0.135 120.160 120.200 0.158 0.000 2.414 109 E HA 0.312 4.664 4.350 0.004 0.000 0.263 109 E C 0.711 177.340 176.600 0.047 0.000 1.000 109 E CA 0.639 57.092 56.400 0.088 0.000 0.914 109 E CB -0.394 29.339 29.700 0.056 0.000 0.948 109 E HN 0.750 nan 8.360 nan 0.000 0.444 110 G N 2.672 111.484 108.800 0.021 0.000 2.165 110 G HA2 -0.258 3.704 3.960 0.004 0.000 0.226 110 G HA3 -0.258 3.704 3.960 0.004 0.000 0.226 110 G C 0.155 175.073 174.900 0.029 0.000 1.035 110 G CA 0.177 45.290 45.100 0.022 0.000 0.744 110 G HN 0.610 nan 8.290 nan 0.000 0.501 111 T N -0.788 113.787 114.554 0.035 0.000 2.837 111 T HA 0.688 5.040 4.350 0.004 0.000 0.285 111 T C 0.766 175.487 174.700 0.035 0.000 0.984 111 T CA -0.422 61.697 62.100 0.031 0.000 1.049 111 T CB 2.134 71.027 68.868 0.041 0.000 0.947 111 T HN 1.171 nan 8.240 nan 0.000 0.472 112 I N 1.052 121.628 120.570 0.009 0.000 2.428 112 I HA 0.743 4.916 4.170 0.004 0.000 0.289 112 I C -0.435 175.684 176.117 0.003 0.000 1.019 112 I CA -1.288 60.022 61.300 0.017 0.000 1.351 112 I CB 1.107 39.013 38.000 -0.158 0.000 1.412 112 I HN 0.591 nan 8.210 nan 0.000 0.513 113 V N 1.541 121.494 119.914 0.064 0.000 2.971 113 V HA 0.749 4.872 4.120 0.004 0.000 0.309 113 V C -0.305 175.833 176.094 0.075 0.000 1.130 113 V CA -0.366 61.961 62.300 0.046 0.000 0.964 113 V CB 1.307 33.157 31.823 0.045 0.000 1.029 113 V HN 0.902 nan 8.190 nan 0.000 0.427 114 S N 1.324 117.044 115.700 0.034 0.000 2.667 114 S HA 0.642 5.114 4.470 0.004 0.000 0.292 114 S C -0.006 174.585 174.600 -0.015 0.000 1.126 114 S CA -0.567 57.650 58.200 0.029 0.000 0.881 114 S CB 1.350 64.560 63.200 0.016 0.000 1.132 114 S HN 1.342 nan 8.310 nan 0.000 0.492 115 N N 0.979 119.660 118.700 -0.032 0.000 2.650 115 N HA -0.154 4.588 4.740 0.004 0.000 0.272 115 N C -1.047 174.441 175.510 -0.036 0.000 1.058 115 N CA 0.370 53.389 53.050 -0.053 0.000 0.765 115 N CB -1.177 37.247 38.487 -0.104 0.000 0.902 115 N HN 0.385 nan 8.380 nan 0.000 0.551 116 V N 0.860 120.764 119.914 -0.016 0.000 2.715 116 V HA 0.432 4.554 4.120 0.004 0.000 0.310 116 V C 0.829 176.920 176.094 -0.005 0.000 1.054 116 V CA -0.952 61.346 62.300 -0.004 0.000 0.928 116 V CB 2.017 33.846 31.823 0.011 0.000 1.007 116 V HN 0.284 nan 8.190 nan 0.000 0.437 117 E N 1.875 122.074 120.200 -0.001 0.000 2.385 117 E HA 0.430 4.782 4.350 0.004 0.000 0.254 117 E C 0.199 176.802 176.600 0.006 0.000 1.228 117 E CA -0.015 56.385 56.400 0.000 0.000 0.956 117 E CB 0.919 30.620 29.700 0.002 0.000 1.116 117 E HN 0.932 nan 8.360 nan 0.000 0.507 118 E N -0.551 119.652 120.200 0.006 0.000 2.521 118 E HA 0.024 4.376 4.350 0.004 0.000 0.199 118 E C -0.140 176.465 176.600 0.009 0.000 1.006 118 E CA -0.244 56.161 56.400 0.008 0.000 1.630 118 E CB -0.117 29.585 29.700 0.003 0.000 2.725 118 E HN 0.284 nan 8.360 nan 0.000 1.103 119 K N 1.589 121.993 120.400 0.007 0.000 2.155 119 K HA 0.394 4.716 4.320 0.004 0.000 0.237 119 K C -2.374 174.234 176.600 0.012 0.000 1.040 119 K CA -1.757 54.535 56.287 0.008 0.000 0.912 119 K CB -0.196 32.307 32.500 0.006 0.000 1.137 119 K HN -0.292 nan 8.250 nan 0.000 0.498 120 P HA 0.084 nan 4.420 nan 0.000 0.264 120 P C -0.640 176.670 177.300 0.016 0.000 1.537 120 P CA 0.785 63.895 63.100 0.017 0.000 1.189 120 P CB -0.047 31.663 31.700 0.017 0.000 1.687 121 G N 3.674 112.483 108.800 0.016 0.000 3.277 121 G HA2 -0.114 3.849 3.960 0.004 0.000 0.684 121 G HA3 -0.114 3.849 3.960 0.004 0.000 0.684 121 G C -0.075 174.829 174.900 0.007 0.000 0.923 121 G CA -0.104 45.003 45.100 0.012 0.000 0.779 121 G HN 0.569 nan 8.290 nan 0.000 0.508 122 D N -0.133 120.267 120.400 0.001 0.000 2.475 122 D HA 0.225 4.867 4.640 0.004 0.000 0.306 122 D C 1.280 177.575 176.300 -0.008 0.000 1.304 122 D CA 0.463 54.462 54.000 -0.002 0.000 0.862 122 D CB 0.122 40.920 40.800 -0.003 0.000 1.306 122 D HN 0.848 nan 8.370 nan 0.000 0.494 123 R N -0.746 119.747 120.500 -0.011 0.000 1.364 123 R HA -0.112 4.231 4.340 0.004 0.000 0.054 123 R C 0.469 176.755 176.300 -0.023 0.000 0.950 123 R CA 1.690 57.779 56.100 -0.018 0.000 1.972 123 R CB -1.687 28.604 30.300 -0.016 0.000 0.282 123 R HN 0.430 nan 8.270 nan 0.000 0.723 124 G N -1.381 107.405 108.800 -0.024 0.000 2.715 124 G HA2 0.659 4.622 3.960 0.004 0.000 0.297 124 G HA3 0.659 4.622 3.960 0.004 0.000 0.297 124 G C -0.479 174.405 174.900 -0.027 0.000 1.386 124 G CA 0.222 45.303 45.100 -0.031 0.000 1.157 124 G HN 0.396 nan 8.290 nan 0.000 0.585 125 A N 2.263 125.069 122.820 -0.023 0.000 2.007 125 A HA 0.674 4.997 4.320 0.004 0.000 0.200 125 A C 0.618 178.189 177.584 -0.022 0.000 2.019 125 A CA 0.125 52.150 52.037 -0.020 0.000 1.002 125 A CB -0.353 18.640 19.000 -0.013 0.000 1.213 125 A HN 0.644 nan 8.150 nan 0.000 0.635 126 L N 0.801 122.014 121.223 -0.017 0.000 2.361 126 L HA 0.478 4.821 4.340 0.004 0.000 0.278 126 L C 0.579 177.440 176.870 -0.014 0.000 1.113 126 L CA 0.454 55.285 54.840 -0.015 0.000 0.849 126 L CB 0.768 42.824 42.059 -0.006 0.000 1.155 126 L HN 0.826 nan 8.230 nan 0.000 0.452 127 A N 3.332 126.142 122.820 -0.017 0.000 2.482 127 A HA -0.159 4.163 4.320 0.004 0.000 0.283 127 A C 1.020 178.590 177.584 -0.023 0.000 1.411 127 A CA 0.589 52.620 52.037 -0.009 0.000 0.725 127 A CB -1.238 17.776 19.000 0.024 0.000 1.140 127 A HN 0.929 nan 8.150 nan 0.000 0.375 128 R N -0.091 120.386 120.500 -0.040 0.000 2.195 128 R HA 0.371 4.714 4.340 0.004 0.000 0.197 128 R C 2.054 178.314 176.300 -0.067 0.000 0.990 128 R CA 0.990 57.053 56.100 -0.061 0.000 1.048 128 R CB 0.075 30.336 30.300 -0.066 0.000 0.997 128 R HN 0.895 nan 8.270 nan 0.000 0.502 129 A N 1.265 124.051 122.820 -0.055 0.000 3.325 129 A HA 0.173 4.495 4.320 0.004 0.000 0.187 129 A C 0.395 177.956 177.584 -0.038 0.000 1.800 129 A CA 0.633 52.634 52.037 -0.059 0.000 0.766 129 A CB -0.169 18.797 19.000 -0.056 0.000 1.206 129 A HN 0.255 nan 8.150 nan 0.000 0.449 130 S N -3.461 112.228 115.700 -0.018 0.000 2.575 130 S HA 0.573 5.045 4.470 0.004 0.000 0.278 130 S C 0.338 174.950 174.600 0.019 0.000 1.139 130 S CA 0.411 58.612 58.200 0.002 0.000 0.954 130 S CB 1.229 64.431 63.200 0.004 0.000 1.054 130 S HN 2.434 nan 8.310 nan 0.000 0.483 131 G N 3.345 112.173 108.800 0.046 0.000 2.420 131 G HA2 -0.264 3.698 3.960 0.004 0.000 0.221 131 G HA3 -0.264 3.698 3.960 0.004 0.000 0.221 131 G C -0.102 174.875 174.900 0.127 0.000 1.117 131 G CA -0.048 45.097 45.100 0.075 0.000 0.657 131 G HN 0.875 nan 8.290 nan 0.000 0.512 132 N N 0.828 119.573 118.700 0.075 0.000 2.479 132 N HA 0.555 5.297 4.740 0.004 0.000 0.257 132 N C -0.323 175.296 175.510 0.181 0.000 1.232 132 N CA 1.099 54.174 53.050 0.042 0.000 0.920 132 N CB 0.327 38.816 38.487 0.003 0.000 1.105 132 N HN 0.920 nan 8.380 nan 0.000 0.444 133 Y N -2.874 117.415 120.300 -0.018 0.000 2.620 133 Y HA 0.508 5.061 4.550 0.004 0.000 0.331 133 Y C -1.026 174.864 175.900 -0.016 0.000 1.173 133 Y CA -1.546 56.543 58.100 -0.018 0.000 1.076 133 Y CB 0.207 38.658 38.460 -0.015 0.000 1.336 133 Y HN 0.305 nan 8.280 nan 0.000 0.459 134 V N 0.644 120.633 119.914 0.124 0.000 3.267 134 V HA 0.836 4.958 4.120 0.004 0.000 0.317 134 V C -1.101 175.066 176.094 0.122 0.000 1.131 134 V CA -0.984 61.342 62.300 0.043 0.000 1.031 134 V CB 1.945 33.778 31.823 0.016 0.000 1.159 134 V HN 0.939 nan 8.190 nan 0.000 0.454 135 I N 1.613 122.217 120.570 0.057 0.000 2.497 135 I HA 0.581 4.753 4.170 0.004 0.000 0.284 135 I C -0.941 175.180 176.117 0.005 0.000 1.060 135 I CA -0.846 60.491 61.300 0.061 0.000 1.071 135 I CB 1.180 39.218 38.000 0.064 0.000 1.216 135 I HN 0.786 nan 8.210 nan 0.000 0.442 136 I N 9.597 130.162 120.570 -0.008 0.000 2.363 136 I HA 0.437 4.609 4.170 0.004 0.000 0.292 136 I C -0.355 175.681 176.117 -0.134 0.000 1.075 136 I CA -0.023 61.229 61.300 -0.082 0.000 1.333 136 I CB 0.006 37.968 38.000 -0.065 0.000 1.415 136 I HN 0.482 nan 8.210 nan 0.000 0.502 137 I N 5.326 125.797 120.570 -0.165 0.000 2.901 137 I HA 0.615 4.787 4.170 0.004 0.000 0.289 137 I C 0.060 176.074 176.117 -0.171 0.000 1.553 137 I CA -0.317 60.894 61.300 -0.148 0.000 0.829 137 I CB 0.848 38.810 38.000 -0.064 0.000 1.840 137 I HN 0.628 nan 8.210 nan 0.000 0.606 138 G N 2.349 110.956 108.800 -0.321 0.000 4.379 138 G HA2 0.470 4.432 3.960 0.004 0.000 0.243 138 G HA3 0.470 4.432 3.960 0.004 0.000 0.243 138 G C -0.972 173.812 174.900 -0.193 0.000 1.009 138 G CA -0.188 44.794 45.100 -0.197 0.000 0.646 138 G HN 0.636 nan 8.290 nan 0.000 0.475 139 H N -0.445 118.631 119.070 0.010 0.000 2.906 139 H HA 0.622 5.180 4.556 0.004 0.000 0.337 139 H C 0.859 176.192 175.328 0.008 0.000 1.257 139 H CA -0.415 55.639 56.048 0.009 0.000 1.192 139 H CB 2.218 31.986 29.762 0.010 0.000 1.912 139 H HN 0.203 nan 8.280 nan 0.000 0.573 140 N N -0.155 118.637 118.700 0.153 0.000 3.524 140 N HA -0.176 4.566 4.740 0.004 0.000 0.225 140 N C -1.722 173.819 175.510 0.053 0.000 0.435 140 N CA 1.873 54.970 53.050 0.080 0.000 2.223 140 N CB -1.997 36.533 38.487 0.072 0.000 1.577 140 N HN 0.564 nan 8.380 nan 0.000 0.345 141 P HA 0.175 nan 4.420 nan 0.000 0.245 141 P C -0.955 176.362 177.300 0.029 0.000 1.212 141 P CA 0.981 64.098 63.100 0.028 0.000 0.774 141 P CB -0.161 31.551 31.700 0.020 0.000 0.999 142 D N 0.907 121.331 120.400 0.040 0.000 2.396 142 D HA 0.093 4.736 4.640 0.004 0.000 0.225 142 D C 0.717 177.052 176.300 0.059 0.000 1.121 142 D CA -0.037 53.988 54.000 0.041 0.000 0.853 142 D CB 2.113 42.934 40.800 0.034 0.000 1.043 142 D HN 0.181 nan 8.370 nan 0.000 0.500 143 E N 2.239 122.464 120.200 0.043 0.000 2.083 143 E HA -0.064 4.289 4.350 0.004 0.000 0.193 143 E C 0.774 177.396 176.600 0.036 0.000 0.950 143 E CA 0.427 56.849 56.400 0.037 0.000 0.849 143 E CB 0.548 30.263 29.700 0.024 0.000 0.827 143 E HN 0.205 nan 8.360 nan 0.000 0.465 144 N N 0.173 118.890 118.700 0.030 0.000 2.236 144 N HA 0.011 4.753 4.740 0.004 0.000 0.195 144 N C -0.316 175.217 175.510 0.037 0.000 1.048 144 N CA 0.488 53.554 53.050 0.027 0.000 0.927 144 N CB 0.017 38.516 38.487 0.019 0.000 1.112 144 N HN -0.188 nan 8.380 nan 0.000 0.482 145 K N 1.379 121.799 120.400 0.034 0.000 2.416 145 K HA 0.111 4.433 4.320 0.004 0.000 0.283 145 K C 0.013 176.642 176.600 0.049 0.000 1.037 145 K CA -0.039 56.270 56.287 0.036 0.000 0.995 145 K CB 0.375 32.890 32.500 0.025 0.000 0.938 145 K HN 0.404 nan 8.250 nan 0.000 0.475 146 T N 0.642 115.234 114.554 0.064 0.000 2.814 146 T HA 0.507 4.860 4.350 0.004 0.000 0.284 146 T C -0.278 174.438 174.700 0.028 0.000 0.998 146 T CA -0.857 61.292 62.100 0.082 0.000 0.935 146 T CB 0.939 69.897 68.868 0.150 0.000 1.167 146 T HN 0.518 nan 8.240 nan 0.000 0.545 147 R N 0.161 120.652 120.500 -0.014 0.000 2.603 147 R HA 0.444 4.786 4.340 0.004 0.000 0.280 147 R C -2.025 174.237 176.300 -0.065 0.000 1.185 147 R CA -0.496 55.585 56.100 -0.031 0.000 1.039 147 R CB 1.615 31.897 30.300 -0.029 0.000 1.247 147 R HN 0.597 nan 8.270 nan 0.000 0.413 148 V N 4.775 124.664 119.914 -0.041 0.000 2.488 148 V HA 0.324 4.446 4.120 0.004 0.000 0.277 148 V C 0.519 176.592 176.094 -0.035 0.000 1.046 148 V CA -0.390 61.884 62.300 -0.043 0.000 0.986 148 V CB 1.222 33.033 31.823 -0.020 0.000 0.989 148 V HN 0.489 nan 8.190 nan 0.000 0.475 149 R N 5.539 126.015 120.500 -0.039 0.000 2.205 149 R HA 0.384 4.726 4.340 0.004 0.000 0.342 149 R C -0.792 175.491 176.300 -0.028 0.000 1.058 149 R CA -0.269 55.813 56.100 -0.030 0.000 0.904 149 R CB 0.093 30.375 30.300 -0.030 0.000 1.089 149 R HN 0.656 nan 8.270 nan 0.000 0.471 150 L N 6.720 127.927 121.223 -0.026 0.000 2.418 150 L HA 0.304 4.646 4.340 0.004 0.000 0.265 150 L C -0.957 175.889 176.870 -0.041 0.000 1.143 150 L CA -1.780 53.042 54.840 -0.031 0.000 0.809 150 L CB 0.845 42.889 42.059 -0.025 0.000 1.124 150 L HN 0.372 nan 8.230 nan 0.000 0.456 151 P HA -0.102 nan 4.420 nan 0.000 0.226 151 P C 1.207 178.470 177.300 -0.062 0.000 1.153 151 P CA 0.824 63.876 63.100 -0.079 0.000 0.777 151 P CB 0.125 31.747 31.700 -0.130 0.000 0.794 152 S N -0.617 115.056 115.700 -0.045 0.000 2.326 152 S HA 0.106 4.578 4.470 0.004 0.000 0.211 152 S C 1.923 176.508 174.600 -0.026 0.000 1.031 152 S CA 1.466 59.646 58.200 -0.033 0.000 0.985 152 S CB -1.206 61.979 63.200 -0.024 0.000 0.961 152 S HN 0.250 nan 8.310 nan 0.000 0.436 153 G N 0.070 108.858 108.800 -0.021 0.000 4.397 153 G HA2 0.483 4.445 3.960 0.004 0.000 0.149 153 G HA3 0.483 4.445 3.960 0.004 0.000 0.149 153 G C 0.257 175.148 174.900 -0.014 0.000 0.854 153 G CA 0.295 45.385 45.100 -0.016 0.000 0.842 153 G HN 0.833 nan 8.290 nan 0.000 0.432 154 A N 0.590 123.401 122.820 -0.014 0.000 2.445 154 A HA 0.762 5.085 4.320 0.004 0.000 0.270 154 A C 0.707 178.284 177.584 -0.012 0.000 1.495 154 A CA 0.588 52.619 52.037 -0.011 0.000 0.840 154 A CB 0.252 19.247 19.000 -0.009 0.000 1.472 154 A HN 0.505 nan 8.150 nan 0.000 0.541 155 K N -1.100 119.295 120.400 -0.009 0.000 2.416 155 K HA 0.807 5.130 4.320 0.004 0.000 0.244 155 K C -0.769 175.826 176.600 -0.009 0.000 1.044 155 K CA -0.635 55.646 56.287 -0.009 0.000 0.972 155 K CB 0.400 32.897 32.500 -0.005 0.000 1.286 155 K HN 0.666 nan 8.250 nan 0.000 0.500 156 K N -0.511 119.885 120.400 -0.007 0.000 2.581 156 K HA 0.167 4.490 4.320 0.004 0.000 0.298 156 K C -1.615 174.984 176.600 -0.002 0.000 1.171 156 K CA -0.383 55.901 56.287 -0.004 0.000 1.106 156 K CB 0.585 33.083 32.500 -0.004 0.000 1.413 156 K HN 0.623 nan 8.250 nan 0.000 0.436 157 V N 2.581 122.496 119.914 0.002 0.000 2.546 157 V HA 0.706 4.828 4.120 0.004 0.000 0.284 157 V C 0.101 176.201 176.094 0.010 0.000 1.050 157 V CA -0.255 62.049 62.300 0.006 0.000 0.981 157 V CB 0.803 32.630 31.823 0.007 0.000 0.990 157 V HN 0.626 nan 8.190 nan 0.000 0.474 158 I N 3.196 123.775 120.570 0.016 0.000 2.730 158 I HA 0.435 4.607 4.170 0.004 0.000 0.298 158 I C 0.739 176.873 176.117 0.029 0.000 1.089 158 I CA -0.359 60.954 61.300 0.022 0.000 1.041 158 I CB 2.494 40.510 38.000 0.026 0.000 1.235 158 I HN 0.743 nan 8.210 nan 0.000 0.423 159 S N 2.140 117.857 115.700 0.029 0.000 2.349 159 S HA -0.007 4.465 4.470 0.004 0.000 0.167 159 S C 1.569 176.191 174.600 0.038 0.000 1.027 159 S CA 0.882 59.099 58.200 0.029 0.000 1.284 159 S CB -0.037 63.178 63.200 0.024 0.000 0.774 159 S HN 0.844 nan 8.310 nan 0.000 0.448 160 S N 1.267 116.988 115.700 0.035 0.000 2.432 160 S HA 0.221 4.693 4.470 0.004 0.000 0.203 160 S C 0.822 175.449 174.600 0.045 0.000 0.987 160 S CA 1.254 59.477 58.200 0.039 0.000 0.908 160 S CB -0.612 62.608 63.200 0.032 0.000 0.883 160 S HN 0.676 nan 8.310 nan 0.000 0.577 161 D N 1.722 122.146 120.400 0.039 0.000 4.258 161 D HA -0.101 4.542 4.640 0.004 0.000 0.175 161 D C -0.042 176.278 176.300 0.033 0.000 0.839 161 D CA 0.627 54.648 54.000 0.035 0.000 2.052 161 D CB -1.751 39.066 40.800 0.029 0.000 1.122 161 D HN 1.042 nan 8.370 nan 0.000 0.477 162 A N 0.755 123.597 122.820 0.037 0.000 2.374 162 A HA 0.796 5.118 4.320 0.004 0.000 0.317 162 A C 0.087 177.688 177.584 0.028 0.000 1.094 162 A CA -0.185 51.869 52.037 0.028 0.000 0.765 162 A CB 1.434 20.451 19.000 0.028 0.000 1.268 162 A HN 0.729 nan 8.150 nan 0.000 0.438 163 R N 0.703 121.211 120.500 0.013 0.000 2.691 163 R HA 0.877 5.219 4.340 0.004 0.000 0.259 163 R C 0.005 176.311 176.300 0.009 0.000 1.048 163 R CA -0.166 55.940 56.100 0.011 0.000 1.086 163 R CB 1.471 31.768 30.300 -0.006 0.000 1.166 163 R HN 1.443 nan 8.270 nan 0.000 0.526 164 G N -0.181 108.626 108.800 0.012 0.000 2.387 164 G HA2 0.272 4.234 3.960 0.004 0.000 0.294 164 G HA3 0.272 4.234 3.960 0.004 0.000 0.294 164 G C -1.822 173.083 174.900 0.009 0.000 1.509 164 G CA -0.618 44.483 45.100 0.002 0.000 0.806 164 G HN 0.493 nan 8.290 nan 0.000 0.546 165 V N 1.626 121.531 119.914 -0.015 0.000 2.614 165 V HA 0.496 4.618 4.120 0.004 0.000 0.291 165 V C 0.637 176.734 176.094 0.006 0.000 1.049 165 V CA -0.617 61.681 62.300 -0.004 0.000 1.038 165 V CB 0.489 32.275 31.823 -0.061 0.000 0.980 165 V HN 0.524 nan 8.190 nan 0.000 0.481 166 I N 7.608 128.193 120.570 0.024 0.000 2.471 166 I HA 0.629 4.801 4.170 0.004 0.000 0.286 166 I C 0.882 176.991 176.117 -0.013 0.000 1.079 166 I CA 0.978 62.285 61.300 0.012 0.000 1.398 166 I CB 0.319 38.333 38.000 0.023 0.000 1.403 166 I HN 0.925 nan 8.210 nan 0.000 0.530 167 G N 4.487 113.256 108.800 -0.052 0.000 2.350 167 G HA2 0.177 4.139 3.960 0.004 0.000 0.282 167 G HA3 0.177 4.139 3.960 0.004 0.000 0.282 167 G C -1.712 173.070 174.900 -0.197 0.000 1.314 167 G CA -0.580 44.456 45.100 -0.106 0.000 0.915 167 G HN 0.497 nan 8.290 nan 0.000 0.499 168 V N 0.502 120.261 119.914 -0.259 0.000 2.612 168 V HA 0.799 4.922 4.120 0.004 0.000 0.301 168 V C 0.638 176.679 176.094 -0.087 0.000 1.046 168 V CA -0.734 61.397 62.300 -0.281 0.000 0.946 168 V CB 1.231 32.806 31.823 -0.413 0.000 1.003 168 V HN 0.935 nan 8.190 nan 0.000 0.459 169 I N 4.778 125.345 120.570 -0.005 0.000 3.021 169 I HA 0.636 4.809 4.170 0.004 0.000 0.303 169 I C 0.902 177.018 176.117 -0.001 0.000 1.044 169 I CA 0.037 61.333 61.300 -0.006 0.000 1.266 169 I CB 1.453 39.457 38.000 0.007 0.000 1.447 169 I HN 0.888 nan 8.210 nan 0.000 0.593 170 A N 3.055 125.871 122.820 -0.008 0.000 2.327 170 A HA 0.607 4.929 4.320 0.004 0.000 0.255 170 A C 0.495 178.084 177.584 0.008 0.000 1.099 170 A CA 0.459 52.496 52.037 0.000 0.000 0.801 170 A CB -0.320 18.680 19.000 -0.000 0.000 1.062 170 A HN 1.411 nan 8.150 nan 0.000 0.496 171 G N -1.012 107.795 108.800 0.012 0.000 2.527 171 G HA2 0.498 4.460 3.960 0.004 0.000 0.227 171 G HA3 0.498 4.460 3.960 0.004 0.000 0.227 171 G C 0.915 175.829 174.900 0.022 0.000 1.291 171 G CA 0.504 45.615 45.100 0.018 0.000 0.904 171 G HN 2.993 nan 8.290 nan 0.000 0.577 172 G N -2.332 106.483 108.800 0.025 0.000 2.599 172 G HA2 0.601 4.564 3.960 0.004 0.000 0.440 172 G HA3 0.601 4.564 3.960 0.004 0.000 0.440 172 G C 0.749 175.663 174.900 0.024 0.000 1.018 172 G CA 0.912 46.029 45.100 0.029 0.000 1.311 172 G HN 2.769 nan 8.290 nan 0.000 0.604 173 G N 0.922 109.736 108.800 0.023 0.000 5.312 173 G HA2 0.553 4.515 3.960 0.004 0.000 0.204 173 G HA3 0.553 4.515 3.960 0.004 0.000 0.204 173 G C 0.509 175.423 174.900 0.022 0.000 1.097 173 G CA 0.616 45.729 45.100 0.022 0.000 0.621 173 G HN 1.148 nan 8.290 nan 0.000 0.290 174 R N -1.960 118.553 120.500 0.022 0.000 2.622 174 R HA 0.315 4.658 4.340 0.004 0.000 0.180 174 R C 1.127 177.440 176.300 0.022 0.000 0.813 174 R CA 0.500 56.613 56.100 0.022 0.000 1.049 174 R CB 0.089 30.400 30.300 0.018 0.000 1.438 174 R HN 0.076 nan 8.270 nan 0.000 0.636 175 V N 2.309 122.235 119.914 0.020 0.000 2.575 175 V HA -0.049 4.073 4.120 0.004 0.000 0.242 175 V C 1.089 177.195 176.094 0.020 0.000 1.045 175 V CA 1.917 64.228 62.300 0.019 0.000 1.065 175 V CB -0.204 31.628 31.823 0.015 0.000 0.717 175 V HN 0.183 nan 8.190 nan 0.000 0.467 176 D N 0.124 120.537 120.400 0.022 0.000 2.178 176 D HA -0.080 4.563 4.640 0.004 0.000 0.201 176 D C 1.180 177.492 176.300 0.020 0.000 0.980 176 D CA 1.150 55.163 54.000 0.022 0.000 0.842 176 D CB 0.168 40.982 40.800 0.023 0.000 0.948 176 D HN 0.285 nan 8.370 nan 0.000 0.472 177 K N 0.676 121.088 120.400 0.020 0.000 2.545 177 K HA 0.250 4.573 4.320 0.004 0.000 0.252 177 K C -2.967 173.646 176.600 0.022 0.000 0.948 177 K CA -1.955 54.343 56.287 0.019 0.000 0.827 177 K CB 2.133 34.644 32.500 0.018 0.000 1.128 177 K HN -0.161 nan 8.250 nan 0.000 0.429 178 P HA 0.158 nan 4.420 nan 0.000 0.277 178 P C -0.001 177.315 177.300 0.027 0.000 1.271 178 P CA -0.628 62.487 63.100 0.026 0.000 0.795 178 P CB 1.003 32.719 31.700 0.026 0.000 1.101 179 L N -0.368 120.874 121.223 0.031 0.000 2.635 179 L HA 0.263 4.605 4.340 0.004 0.000 0.144 179 L C 1.955 178.842 176.870 0.028 0.000 1.632 179 L CA 0.665 55.523 54.840 0.031 0.000 2.943 179 L CB -1.094 40.985 42.059 0.034 0.000 3.002 179 L HN 0.502 nan 8.230 nan 0.000 0.812 180 L N -7.051 114.189 121.223 0.029 0.000 2.126 180 L HA 0.444 4.786 4.340 0.004 0.000 0.236 180 L C 0.199 177.087 176.870 0.031 0.000 1.151 180 L CA -0.223 54.634 54.840 0.027 0.000 1.286 180 L CB 0.435 42.508 42.059 0.023 0.000 2.572 180 L HN 0.166 nan 8.230 nan 0.000 0.535 181 K N 0.055 120.474 120.400 0.032 0.000 2.507 181 K HA 0.741 5.063 4.320 0.004 0.000 0.284 181 K C -0.065 176.566 176.600 0.052 0.000 1.038 181 K CA 0.247 56.559 56.287 0.041 0.000 0.903 181 K CB 2.167 34.686 32.500 0.031 0.000 1.531 181 K HN 0.014 nan 8.250 nan 0.000 0.430 182 A N -0.263 122.612 122.820 0.092 0.000 2.063 182 A HA 0.172 4.494 4.320 0.004 0.000 0.211 182 A C 1.538 179.197 177.584 0.126 0.000 1.177 182 A CA 1.477 53.634 52.037 0.199 0.000 0.759 182 A CB -0.233 18.952 19.000 0.309 0.000 0.857 182 A HN 0.684 nan 8.150 nan 0.000 0.468 183 G N -0.423 108.405 108.800 0.046 0.000 2.484 183 G HA2 -0.103 3.860 3.960 0.004 0.000 0.218 183 G HA3 -0.103 3.860 3.960 0.004 0.000 0.218 183 G C 1.465 176.174 174.900 -0.319 0.000 1.130 183 G CA 0.259 45.337 45.100 -0.036 0.000 0.784 183 G HN 0.316 nan 8.290 nan 0.000 0.543 184 R N 0.559 120.874 120.500 -0.309 0.000 2.275 184 R HA 0.258 4.601 4.340 0.004 0.000 0.199 184 R C 2.380 178.449 176.300 -0.385 0.000 0.989 184 R CA 0.764 56.569 56.100 -0.492 0.000 1.016 184 R CB -0.514 29.715 30.300 -0.118 0.000 0.918 184 R HN 0.336 nan 8.270 nan 0.000 0.473 185 A N -0.060 122.622 122.820 -0.231 0.000 2.081 185 A HA -0.025 4.297 4.320 0.004 0.000 0.214 185 A C 1.605 179.012 177.584 -0.295 0.000 1.158 185 A CA 0.084 52.034 52.037 -0.145 0.000 0.724 185 A CB -0.374 18.644 19.000 0.029 0.000 0.826 185 A HN 0.193 nan 8.150 nan 0.000 0.463 186 F N 0.964 120.478 119.950 -0.726 0.000 2.546 186 F HA -0.067 4.463 4.527 0.005 0.000 0.298 186 F C 1.828 177.421 175.800 -0.345 0.000 1.120 186 F CA 0.782 58.266 58.000 -0.860 0.000 1.456 186 F CB -0.296 38.204 39.000 -0.834 0.000 1.088 186 F HN 0.385 nan 8.300 nan 0.000 0.572 187 H N -0.106 118.800 119.070 -0.273 0.000 2.545 187 H HA -0.064 4.494 4.556 0.004 0.000 0.282 187 H C 2.218 177.394 175.328 -0.254 0.000 1.020 187 H CA 0.935 56.821 56.048 -0.271 0.000 1.243 187 H CB -0.300 29.371 29.762 -0.153 0.000 1.377 187 H HN 0.374 nan 8.280 nan 0.000 0.581 188 K N 0.566 120.868 120.400 -0.164 0.000 2.044 188 K HA -0.087 4.235 4.320 0.004 0.000 0.204 188 K C 0.052 176.413 176.600 -0.397 0.000 1.049 188 K CA 0.659 56.785 56.287 -0.269 0.000 0.945 188 K CB 0.139 32.433 32.500 -0.342 0.000 0.724 188 K HN 0.151 nan 8.250 nan 0.000 0.440 189 Y N 1.733 121.837 120.300 -0.328 0.000 2.903 189 Y HA 0.160 4.713 4.550 0.005 0.000 0.387 189 Y C 0.907 176.557 175.900 -0.417 0.000 1.189 189 Y CA -0.116 57.822 58.100 -0.269 0.000 1.856 189 Y CB 0.162 38.557 38.460 -0.108 0.000 1.917 189 Y HN 0.193 nan 8.280 nan 0.000 0.448 190 R N -1.114 119.234 120.500 -0.252 0.000 2.624 190 R HA 0.043 4.385 4.340 0.004 0.000 0.176 190 R C 0.679 176.945 176.300 -0.057 0.000 0.956 190 R CA 0.251 56.231 56.100 -0.199 0.000 1.723 190 R CB -0.704 29.409 30.300 -0.312 0.000 1.693 190 R HN 0.362 nan 8.270 nan 0.000 0.520 191 L N -0.256 120.931 121.223 -0.060 0.000 2.554 191 L HA 0.468 4.810 4.340 0.004 0.000 0.226 191 L C 0.213 177.000 176.870 -0.139 0.000 1.137 191 L CA 0.679 55.505 54.840 -0.023 0.000 0.863 191 L CB -0.102 41.976 42.059 0.031 0.000 0.985 191 L HN -0.031 nan 8.230 nan 0.000 0.451 192 K N 0.536 120.831 120.400 -0.176 0.000 2.375 192 K HA 0.605 4.928 4.320 0.004 0.000 0.249 192 K C -0.795 175.717 176.600 -0.147 0.000 0.942 192 K CA -0.718 55.464 56.287 -0.174 0.000 0.806 192 K CB 1.985 34.339 32.500 -0.243 0.000 1.227 192 K HN 0.052 nan 8.250 nan 0.000 0.430 193 R N 2.114 122.534 120.500 -0.134 0.000 2.246 193 R HA 0.398 4.740 4.340 0.004 0.000 0.332 193 R C -0.770 175.285 176.300 -0.409 0.000 0.974 193 R CA -0.800 55.139 56.100 -0.268 0.000 0.837 193 R CB 0.638 30.799 30.300 -0.232 0.000 1.145 193 R HN 0.591 nan 8.270 nan 0.000 0.467 194 N N 0.160 118.645 118.700 -0.359 0.000 3.265 194 N HA 0.014 4.756 4.740 0.004 0.000 0.235 194 N C -1.555 173.955 175.510 0.001 0.000 1.343 194 N CA -0.371 52.574 53.050 -0.175 0.000 0.904 194 N CB 2.026 40.679 38.487 0.278 0.000 1.492 194 N HN 0.398 nan 8.380 nan 0.000 0.504 195 S N 0.609 116.336 115.700 0.045 0.000 2.585 195 S HA 0.538 5.011 4.470 0.004 0.000 0.273 195 S C -1.245 173.369 174.600 0.024 0.000 1.339 195 S CA 0.020 58.254 58.200 0.055 0.000 1.028 195 S CB 0.189 63.418 63.200 0.050 0.000 0.906 195 S HN 0.455 nan 8.310 nan 0.000 0.528 196 W N 4.897 126.061 121.300 -0.227 0.000 3.363 196 W HA 0.477 5.141 4.660 0.007 0.000 0.306 196 W C -2.086 174.262 176.519 -0.285 0.000 1.253 196 W CA -1.170 55.934 57.345 -0.402 0.000 1.195 196 W CB 0.548 29.652 29.460 -0.593 0.000 1.366 196 W HN 0.623 nan 8.180 nan 0.000 0.551 197 P HA 0.198 nan 4.420 nan 0.000 0.196 197 P C -0.799 176.117 177.300 -0.639 0.000 1.151 197 P CA 0.973 63.204 63.100 -1.447 0.000 0.857 197 P CB 0.528 31.279 31.700 -1.582 0.000 0.703 198 K N -1.722 118.391 120.400 -0.478 0.000 2.653 198 K HA 0.348 4.671 4.320 0.004 0.000 0.274 198 K C -1.739 174.708 176.600 -0.254 0.000 0.974 198 K CA -0.267 55.843 56.287 -0.296 0.000 0.868 198 K CB 1.534 33.890 32.500 -0.239 0.000 1.408 198 K HN 0.288 nan 8.250 nan 0.000 0.397 199 T N 1.141 115.582 114.554 -0.188 0.000 2.916 199 T HA 0.595 4.947 4.350 0.004 0.000 0.292 199 T C -0.676 173.958 174.700 -0.109 0.000 1.064 199 T CA -0.637 61.377 62.100 -0.142 0.000 1.011 199 T CB 1.026 69.822 68.868 -0.120 0.000 1.152 199 T HN 0.583 nan 8.240 nan 0.000 0.510 200 R N 0.877 121.335 120.500 -0.070 0.000 2.694 200 R HA 0.350 4.692 4.340 0.004 0.000 0.268 200 R C 1.613 177.911 176.300 -0.003 0.000 1.061 200 R CA 0.141 56.220 56.100 -0.035 0.000 1.133 200 R CB 0.147 30.441 30.300 -0.010 0.000 1.020 200 R HN 0.832 nan 8.270 nan 0.000 0.475 201 G N 0.635 109.460 108.800 0.041 0.000 2.430 201 G HA2 -0.155 3.807 3.960 0.004 0.000 0.216 201 G HA3 -0.155 3.807 3.960 0.004 0.000 0.216 201 G C 1.247 176.249 174.900 0.169 0.000 1.146 201 G CA 0.768 45.962 45.100 0.157 0.000 0.793 201 G HN 0.466 nan 8.290 nan 0.000 0.537 202 V N -1.394 118.587 119.914 0.112 0.000 2.719 202 V HA 0.270 4.393 4.120 0.004 0.000 0.252 202 V C 2.760 178.884 176.094 0.051 0.000 1.065 202 V CA 1.631 63.976 62.300 0.075 0.000 1.086 202 V CB -0.530 31.335 31.823 0.070 0.000 0.700 202 V HN 0.317 nan 8.190 nan 0.000 0.467 203 A N -0.017 122.826 122.820 0.038 0.000 1.970 203 A HA 0.306 4.628 4.320 0.004 0.000 0.216 203 A C 1.498 179.093 177.584 0.018 0.000 1.170 203 A CA 0.668 52.716 52.037 0.018 0.000 0.645 203 A CB -0.391 18.607 19.000 -0.003 0.000 0.816 203 A HN 0.565 nan 8.150 nan 0.000 0.447 204 M N 1.392 121.011 119.600 0.031 0.000 2.240 204 M HA 0.094 4.576 4.480 0.004 0.000 0.333 204 M C -0.240 176.088 176.300 0.047 0.000 1.110 204 M CA -0.272 55.050 55.300 0.038 0.000 1.173 204 M CB 0.193 32.829 32.600 0.061 0.000 1.458 204 M HN 0.267 nan 8.290 nan 0.000 0.458 205 N N 3.259 121.980 118.700 0.036 0.000 2.415 205 N HA 0.093 4.835 4.740 0.004 0.000 0.248 205 N C -1.768 173.761 175.510 0.031 0.000 1.271 205 N CA -0.796 52.271 53.050 0.027 0.000 0.913 205 N CB 0.218 38.717 38.487 0.020 0.000 1.129 205 N HN 0.407 nan 8.380 nan 0.000 0.444 206 P HA -0.031 nan 4.420 nan 0.000 0.230 206 P C 1.228 178.529 177.300 0.001 0.000 1.158 206 P CA 0.547 63.642 63.100 -0.009 0.000 0.769 206 P CB 0.382 32.064 31.700 -0.030 0.000 0.807 207 V N 1.331 121.253 119.914 0.014 0.000 2.244 207 V HA -0.176 3.946 4.120 0.004 0.000 0.244 207 V C 2.230 178.345 176.094 0.035 0.000 1.042 207 V CA 2.193 64.504 62.300 0.018 0.000 1.006 207 V CB -1.035 30.797 31.823 0.016 0.000 0.641 207 V HN 0.112 nan 8.190 nan 0.000 0.446 208 D N -1.930 118.501 120.400 0.051 0.000 2.213 208 D HA 0.024 4.666 4.640 0.004 0.000 0.205 208 D C 0.508 176.894 176.300 0.143 0.000 0.961 208 D CA 0.888 54.930 54.000 0.070 0.000 0.853 208 D CB 0.244 41.074 40.800 0.050 0.000 0.967 208 D HN 0.479 nan 8.370 nan 0.000 0.496 209 H N -1.185 117.893 119.070 0.012 0.000 3.042 209 H HA 0.246 4.804 4.556 0.003 0.000 0.345 209 H C -2.421 172.942 175.328 0.058 0.000 1.052 209 H CA -1.534 54.531 56.048 0.028 0.000 1.311 209 H CB 2.232 31.999 29.762 0.009 0.000 1.810 209 H HN -0.319 nan 8.280 nan 0.000 0.505 210 P HA 0.005 nan 4.420 nan 0.000 0.259 210 P C 0.105 177.293 177.300 -0.187 0.000 1.307 210 P CA 0.771 63.763 63.100 -0.180 0.000 0.768 210 P CB -0.051 31.552 31.700 -0.162 0.000 1.199 211 H N -1.980 116.898 119.070 -0.319 0.000 2.539 211 H HA 0.265 4.822 4.556 0.003 0.000 0.269 211 H C 1.498 176.766 175.328 -0.099 0.000 0.980 211 H CA 0.086 56.036 56.048 -0.163 0.000 1.152 211 H CB -0.099 29.634 29.762 -0.048 0.000 1.407 211 H HN 0.063 nan 8.280 nan 0.000 0.564 212 G N -0.934 107.867 108.800 0.002 0.000 2.547 212 G HA2 0.527 4.489 3.960 0.004 0.000 0.291 212 G HA3 0.527 4.489 3.960 0.004 0.000 0.291 212 G C -0.248 174.594 174.900 -0.097 0.000 1.211 212 G CA -0.044 45.043 45.100 -0.021 0.000 0.950 212 G HN 0.464 nan 8.290 nan 0.000 0.504 213 G N -2.150 106.600 108.800 -0.084 0.000 2.312 213 G HA2 0.649 4.612 3.960 0.004 0.000 0.322 213 G HA3 0.649 4.612 3.960 0.004 0.000 0.322 213 G C -0.165 174.715 174.900 -0.034 0.000 1.645 213 G CA 0.406 45.450 45.100 -0.094 0.000 0.919 213 G HN 2.558 nan 8.290 nan 0.000 0.699 214 G N 0.308 109.149 108.800 0.067 0.000 2.697 214 G HA2 0.064 4.026 3.960 0.004 0.000 0.686 214 G HA3 0.064 4.026 3.960 0.004 0.000 0.686 214 G C 0.462 175.449 174.900 0.146 0.000 1.179 214 G CA 0.344 45.549 45.100 0.175 0.000 0.765 214 G HN 1.195 nan 8.290 nan 0.000 0.649 215 N N -0.329 118.468 118.700 0.161 0.000 2.171 215 N HA -0.010 4.732 4.740 0.004 0.000 0.184 215 N C 0.542 176.144 175.510 0.153 0.000 1.021 215 N CA 1.100 54.237 53.050 0.144 0.000 0.854 215 N CB 0.005 38.593 38.487 0.168 0.000 0.994 215 N HN 0.666 nan 8.380 nan 0.000 0.426 216 H N 1.105 120.201 119.070 0.043 0.000 2.846 216 H HA 0.110 4.662 4.556 -0.006 0.000 0.278 216 H C -0.273 175.113 175.328 0.096 0.000 1.117 216 H CA -0.598 55.472 56.048 0.037 0.000 1.406 216 H CB -0.010 29.749 29.762 -0.006 0.000 1.445 216 H HN 0.250 nan 8.280 nan 0.000 0.469 217 Q N 3.565 123.472 119.800 0.179 0.000 2.311 217 Q HA 0.282 4.624 4.340 0.004 0.000 0.272 217 Q C -0.350 175.794 176.000 0.239 0.000 1.012 217 Q CA -0.212 55.694 55.803 0.171 0.000 0.891 217 Q CB 0.847 29.637 28.738 0.087 0.000 1.201 217 Q HN 0.939 nan 8.270 nan 0.000 0.391 218 H N -0.125 118.967 119.070 0.037 0.000 3.054 218 H HA 0.497 5.057 4.556 0.007 0.000 0.271 218 H C -1.262 174.073 175.328 0.011 0.000 1.551 218 H CA -1.231 54.831 56.048 0.024 0.000 1.196 218 H CB 0.864 30.635 29.762 0.015 0.000 1.867 218 H HN 0.537 nan 8.280 nan 0.000 0.637 219 I N 2.286 122.723 120.570 -0.222 0.000 2.325 219 I HA 0.250 4.422 4.170 0.004 0.000 0.291 219 I C 1.081 176.907 176.117 -0.486 0.000 1.019 219 I CA 0.488 61.620 61.300 -0.279 0.000 1.302 219 I CB 0.749 38.664 38.000 -0.141 0.000 1.401 219 I HN 0.994 nan 8.210 nan 0.000 0.485 220 G N 7.705 116.252 108.800 -0.420 0.000 2.456 220 G HA2 -0.140 3.822 3.960 0.004 0.000 0.213 220 G HA3 -0.140 3.822 3.960 0.004 0.000 0.213 220 G C 1.283 176.047 174.900 -0.228 0.000 1.215 220 G CA 0.478 45.372 45.100 -0.343 0.000 0.805 220 G HN 0.473 nan 8.290 nan 0.000 0.537 221 K N 0.505 120.764 120.400 -0.235 0.000 2.051 221 K HA 0.612 4.934 4.320 0.004 0.000 0.212 221 K C 0.555 177.045 176.600 -0.182 0.000 1.032 221 K CA 1.061 57.237 56.287 -0.184 0.000 0.982 221 K CB -0.311 32.080 32.500 -0.183 0.000 1.002 221 K HN 0.420 nan 8.250 nan 0.000 0.452 222 A N -1.315 121.364 122.820 -0.236 0.000 2.604 222 A HA 0.446 4.769 4.320 0.004 0.000 0.295 222 A C 0.331 177.772 177.584 -0.239 0.000 1.067 222 A CA -0.181 51.749 52.037 -0.178 0.000 0.683 222 A CB 1.259 20.203 19.000 -0.092 0.000 1.281 222 A HN 0.140 nan 8.150 nan 0.000 0.407 223 S N -0.217 115.405 115.700 -0.130 0.000 2.388 223 S HA 0.033 4.506 4.470 0.004 0.000 0.223 223 S C 1.129 175.764 174.600 0.059 0.000 1.034 223 S CA 1.789 59.983 58.200 -0.010 0.000 0.963 223 S CB -0.168 63.058 63.200 0.043 0.000 0.827 223 S HN 1.122 nan 8.310 nan 0.000 0.481 224 T N 3.434 118.000 114.554 0.021 0.000 2.737 224 T HA 0.472 4.824 4.350 0.004 0.000 0.296 224 T C -0.660 174.049 174.700 0.015 0.000 0.922 224 T CA -0.377 61.739 62.100 0.027 0.000 1.079 224 T CB -0.261 68.618 68.868 0.018 0.000 0.892 224 T HN 0.142 nan 8.240 nan 0.000 0.514 225 I N 3.642 124.230 120.570 0.031 0.000 2.689 225 I HA 0.378 4.550 4.170 0.004 0.000 0.299 225 I C 0.749 176.880 176.117 0.022 0.000 1.059 225 I CA -0.830 60.483 61.300 0.022 0.000 1.055 225 I CB 1.736 39.756 38.000 0.034 0.000 1.243 225 I HN 0.560 nan 8.210 nan 0.000 0.425 226 S N 3.364 119.072 115.700 0.014 0.000 2.641 226 S HA 0.287 4.759 4.470 0.004 0.000 0.261 226 S C 1.386 175.995 174.600 0.015 0.000 1.257 226 S CA -0.264 57.943 58.200 0.012 0.000 0.983 226 S CB 0.829 64.033 63.200 0.007 0.000 0.990 226 S HN 0.508 nan 8.310 nan 0.000 0.572 227 R N 0.753 121.261 120.500 0.012 0.000 2.075 227 R HA 0.068 4.410 4.340 0.004 0.000 0.226 227 R C 1.179 177.485 176.300 0.010 0.000 1.114 227 R CA 0.818 56.925 56.100 0.012 0.000 0.972 227 R CB -1.208 29.098 30.300 0.010 0.000 0.869 227 R HN 0.629 nan 8.270 nan 0.000 0.437 228 G N 0.802 109.606 108.800 0.008 0.000 2.530 228 G HA2 0.515 4.477 3.960 0.004 0.000 0.313 228 G HA3 0.515 4.477 3.960 0.004 0.000 0.313 228 G C -0.691 174.212 174.900 0.006 0.000 0.971 228 G CA 0.237 45.341 45.100 0.006 0.000 1.237 228 G HN 0.363 nan 8.290 nan 0.000 0.446 229 A N 2.003 124.827 122.820 0.007 0.000 2.564 229 A HA 0.801 5.123 4.320 0.004 0.000 0.291 229 A C -0.087 177.502 177.584 0.008 0.000 1.102 229 A CA -0.483 51.558 52.037 0.007 0.000 0.660 229 A CB 0.602 19.608 19.000 0.010 0.000 1.283 229 A HN 0.783 nan 8.150 nan 0.000 0.430 230 V N -0.433 119.486 119.914 0.008 0.000 4.129 230 V HA 0.438 4.560 4.120 0.004 0.000 0.269 230 V C 1.889 177.991 176.094 0.014 0.000 1.086 230 V CA 0.634 62.939 62.300 0.008 0.000 0.790 230 V CB 0.587 32.413 31.823 0.005 0.000 1.195 230 V HN 1.062 nan 8.190 nan 0.000 0.397 231 S N 0.111 115.821 115.700 0.016 0.000 2.370 231 S HA 0.088 4.560 4.470 0.004 0.000 0.214 231 S C 1.795 176.420 174.600 0.040 0.000 1.033 231 S CA 1.016 59.230 58.200 0.024 0.000 0.941 231 S CB -0.650 62.560 63.200 0.017 0.000 0.886 231 S HN 0.915 nan 8.310 nan 0.000 0.521 232 G N 0.553 109.374 108.800 0.036 0.000 2.448 232 G HA2 -0.117 3.846 3.960 0.004 0.000 0.218 232 G HA3 -0.117 3.846 3.960 0.004 0.000 0.218 232 G C 1.363 176.275 174.900 0.019 0.000 1.135 232 G CA 0.696 45.821 45.100 0.043 0.000 0.784 232 G HN 0.591 nan 8.290 nan 0.000 0.543 233 Q N -0.000 119.807 119.800 0.012 0.000 2.079 233 Q HA -0.022 4.320 4.340 0.004 0.000 0.200 233 Q C 1.177 177.189 176.000 0.019 0.000 0.974 233 Q CA 0.828 56.632 55.803 0.002 0.000 0.840 233 Q CB -0.061 28.677 28.738 0.001 0.000 0.898 233 Q HN 0.319 nan 8.270 nan 0.000 0.430 234 K N 0.542 120.964 120.400 0.036 0.000 2.250 234 K HA 0.441 4.763 4.320 0.004 0.000 0.280 234 K C -1.455 175.194 176.600 0.081 0.000 1.098 234 K CA -0.130 56.187 56.287 0.050 0.000 0.916 234 K CB 0.776 33.298 32.500 0.037 0.000 1.209 234 K HN 0.282 nan 8.250 nan 0.000 0.461 235 A N 2.922 125.813 122.820 0.119 0.000 2.533 235 A HA 0.862 5.184 4.320 0.004 0.000 0.293 235 A C 0.078 177.772 177.584 0.183 0.000 1.228 235 A CA -0.234 51.892 52.037 0.150 0.000 0.689 235 A CB 0.697 19.799 19.000 0.169 0.000 1.303 235 A HN 0.874 nan 8.150 nan 0.000 0.444 236 G N -1.363 107.477 108.800 0.068 0.000 2.512 236 G HA2 0.043 4.006 3.960 0.004 0.000 0.254 236 G HA3 0.043 4.006 3.960 0.004 0.000 0.254 236 G C -0.534 174.423 174.900 0.094 0.000 1.199 236 G CA -0.125 45.062 45.100 0.145 0.000 0.941 236 G HN 1.373 nan 8.290 nan 0.000 0.569 237 L N 1.268 122.554 121.223 0.105 0.000 2.315 237 L HA 0.349 4.691 4.340 0.004 0.000 0.283 237 L C 0.748 177.652 176.870 0.057 0.000 1.089 237 L CA -0.306 54.573 54.840 0.065 0.000 0.833 237 L CB 0.576 42.668 42.059 0.055 0.000 1.170 237 L HN 0.403 nan 8.230 nan 0.000 0.442 238 I N 3.902 124.499 120.570 0.044 0.000 2.294 238 I HA 0.196 4.368 4.170 0.004 0.000 0.295 238 I C 1.008 177.142 176.117 0.028 0.000 1.098 238 I CA -0.424 60.898 61.300 0.038 0.000 1.277 238 I CB -0.248 37.772 38.000 0.033 0.000 1.434 238 I HN 0.747 nan 8.210 nan 0.000 0.498 239 A N 5.270 128.105 122.820 0.026 0.000 2.026 239 A HA -0.024 4.299 4.320 0.004 0.000 0.259 239 A C 0.710 178.305 177.584 0.019 0.000 1.374 239 A CA 0.380 52.429 52.037 0.019 0.000 0.717 239 A CB -1.456 17.553 19.000 0.015 0.000 1.187 239 A HN 1.222 nan 8.150 nan 0.000 0.296 240 A N 2.817 125.649 122.820 0.020 0.000 2.666 240 A HA 0.464 4.786 4.320 0.004 0.000 0.301 240 A C 1.316 178.908 177.584 0.014 0.000 1.470 240 A CA 0.683 52.731 52.037 0.019 0.000 1.159 240 A CB -0.177 18.835 19.000 0.021 0.000 1.116 240 A HN 1.095 nan 8.150 nan 0.000 0.548 241 R N 1.850 122.358 120.500 0.012 0.000 2.062 241 R HA -0.029 4.313 4.340 0.004 0.000 0.231 241 R C 0.969 177.274 176.300 0.008 0.000 1.136 241 R CA 1.289 57.395 56.100 0.009 0.000 0.948 241 R CB 0.044 30.349 30.300 0.008 0.000 0.845 241 R HN 0.692 nan 8.270 nan 0.000 0.430 242 R N 0.896 121.401 120.500 0.009 0.000 2.599 242 R HA 0.165 4.507 4.340 0.004 0.000 0.295 242 R C -1.397 174.910 176.300 0.010 0.000 0.963 242 R CA -0.427 55.678 56.100 0.008 0.000 0.883 242 R CB 1.722 32.026 30.300 0.007 0.000 1.171 242 R HN 0.135 nan 8.270 nan 0.000 0.450 243 T N 1.030 115.590 114.554 0.010 0.000 2.744 243 T HA 0.650 5.002 4.350 0.004 0.000 0.291 243 T C 0.549 175.255 174.700 0.011 0.000 0.957 243 T CA 0.164 62.271 62.100 0.012 0.000 1.002 243 T CB 1.327 70.202 68.868 0.012 0.000 0.919 243 T HN 0.996 nan 8.240 nan 0.000 0.468 244 G N 0.000 108.807 108.800 0.011 0.000 5.446 244 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 244 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 244 G CA 0.000 45.106 45.100 0.010 0.000 0.502 244 G HN 0.000 nan 8.290 nan 0.000 0.925