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 1yau_1_F DATA FIRST_RESID 12 DATA SEQUENCE ITVFSPDGRL FQVEYAREAV KKGSTALGMK FANGVLLISD KKVRSRLIEQ DATA SEQUENCE NSIEKIQLID DYVAAVTSGL VADARVLVDF ARISAQQEKV TYGSLVNIEN DATA SEQUENCE LVKRVADQMQ QYTQYGGVRP YGVSLIFAGI DQIGPRLFDC DPAGTINEYK DATA SEQUENCE ATAIGSGKDA VVSFLEREYK ENLPEKEAVT LGIKALKSSL EEGEELKAPE DATA SEQUENCE IASITVGNKY RIYDQEEVKK FL 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 12 I HA 0.000 nan 4.170 nan 0.000 0.288 12 I C 0.000 176.058 176.117 -0.098 0.000 1.063 12 I CA 0.000 61.268 61.300 -0.053 0.000 1.566 12 I CB 0.000 37.979 38.000 -0.035 0.000 1.214 13 T N -0.041 114.448 114.554 -0.108 0.000 3.275 13 T HA 0.689 5.039 4.350 0.000 0.000 0.265 13 T C -0.195 174.389 174.700 -0.192 0.000 0.978 13 T CA -0.280 61.722 62.100 -0.163 0.000 0.923 13 T CB -0.337 68.448 68.868 -0.139 0.000 1.126 13 T HN 0.088 nan 8.240 nan 0.000 0.538 14 V N 2.062 121.864 119.914 -0.186 0.000 2.448 14 V HA 0.509 4.629 4.120 0.000 0.000 0.295 14 V C -0.563 175.416 176.094 -0.191 0.000 1.025 14 V CA -1.186 61.037 62.300 -0.129 0.000 0.859 14 V CB 1.136 32.945 31.823 -0.023 0.000 0.988 14 V HN 0.549 nan 8.190 nan 0.000 0.431 15 F N 3.456 123.398 119.950 -0.014 0.000 2.529 15 F HA 0.283 4.810 4.527 0.000 0.000 0.365 15 F C 1.256 177.077 175.800 0.035 0.000 1.102 15 F CA 0.293 58.288 58.000 -0.008 0.000 1.271 15 F CB 0.864 39.853 39.000 -0.018 0.000 1.120 15 F HN 0.586 nan 8.300 nan 0.000 0.579 16 S N 3.094 118.945 115.700 0.252 0.000 2.632 16 S HA 0.316 4.786 4.470 0.000 0.000 0.267 16 S C -1.835 172.882 174.600 0.196 0.000 1.276 16 S CA -1.141 57.207 58.200 0.247 0.000 0.998 16 S CB 1.214 64.648 63.200 0.391 0.000 0.953 16 S HN 0.395 nan 8.310 nan 0.000 0.547 17 P HA -0.040 nan 4.420 nan 0.000 0.218 17 P C 0.186 177.528 177.300 0.071 0.000 1.146 17 P CA 1.104 64.256 63.100 0.087 0.000 0.813 17 P CB -0.072 31.671 31.700 0.071 0.000 0.778 18 D N -1.918 118.542 120.400 0.100 0.000 2.328 18 D HA 0.170 4.810 4.640 0.000 0.000 0.226 18 D C 1.395 177.728 176.300 0.055 0.000 1.066 18 D CA 0.737 54.779 54.000 0.070 0.000 0.861 18 D CB -0.559 40.293 40.800 0.086 0.000 0.912 18 D HN 0.104 nan 8.370 nan 0.000 0.521 19 G N 1.084 109.941 108.800 0.095 0.000 2.137 19 G HA2 -0.319 3.641 3.960 0.000 0.000 0.237 19 G HA3 -0.319 3.641 3.960 0.000 0.000 0.237 19 G C 0.258 175.288 174.900 0.218 0.000 1.002 19 G CA -0.345 44.848 45.100 0.155 0.000 0.702 19 G HN 0.299 nan 8.290 nan 0.000 0.515 20 R N -0.836 119.703 120.500 0.064 0.000 2.598 20 R HA 0.700 5.040 4.340 0.000 0.000 0.279 20 R C 0.298 176.426 176.300 -0.286 0.000 0.984 20 R CA -0.787 55.180 56.100 -0.221 0.000 0.999 20 R CB 1.082 31.010 30.300 -0.620 0.000 1.114 20 R HN 0.164 nan 8.270 nan 0.000 0.493 21 L N 3.665 124.648 121.223 -0.401 0.000 2.360 21 L HA 0.253 4.593 4.340 0.000 0.000 0.265 21 L C 0.248 176.872 176.870 -0.410 0.000 1.066 21 L CA -0.262 54.351 54.840 -0.378 0.000 0.929 21 L CB 0.358 42.208 42.059 -0.348 0.000 1.306 21 L HN 0.694 nan 8.230 nan 0.000 0.434 22 F N 0.161 119.917 119.950 -0.324 0.000 2.269 22 F HA -0.171 4.356 4.527 0.000 0.000 0.301 22 F C 2.460 177.695 175.800 -0.942 0.000 1.082 22 F CA 1.031 58.658 58.000 -0.622 0.000 1.360 22 F CB -0.013 38.622 39.000 -0.608 0.000 1.041 22 F HN 0.530 nan 8.300 nan 0.000 0.512 23 Q N 0.103 119.681 119.800 -0.371 0.000 2.135 23 Q HA -0.142 4.198 4.340 0.000 0.000 0.204 23 Q C 2.593 178.516 176.000 -0.128 0.000 0.981 23 Q CA 1.377 57.058 55.803 -0.204 0.000 0.856 23 Q CB -0.759 27.934 28.738 -0.075 0.000 0.902 23 Q HN 0.308 nan 8.270 nan 0.000 0.425 24 V N 0.977 120.797 119.914 -0.157 0.000 2.307 24 V HA -0.216 3.904 4.120 0.000 0.000 0.245 24 V C 2.127 178.179 176.094 -0.070 0.000 1.045 24 V CA 1.704 63.950 62.300 -0.090 0.000 1.024 24 V CB -0.515 31.241 31.823 -0.110 0.000 0.651 24 V HN 0.369 nan 8.190 nan 0.000 0.449 25 E N -0.671 119.437 120.200 -0.153 0.000 2.130 25 E HA -0.242 4.108 4.350 0.000 0.000 0.196 25 E C 2.112 178.802 176.600 0.149 0.000 0.998 25 E CA 1.912 58.276 56.400 -0.060 0.000 0.806 25 E CB -0.269 29.342 29.700 -0.148 0.000 0.738 25 E HN 0.772 nan 8.360 nan 0.000 0.459 26 Y N -0.060 120.291 120.300 0.084 0.000 2.314 26 Y HA -0.068 4.482 4.550 0.000 0.000 0.293 26 Y C 2.525 178.452 175.900 0.046 0.000 1.129 26 Y CA -0.106 58.037 58.100 0.071 0.000 1.201 26 Y CB -0.043 38.461 38.460 0.073 0.000 0.999 26 Y HN 0.078 nan 8.280 nan 0.000 0.541 27 A N 0.848 123.775 122.820 0.179 0.000 1.972 27 A HA -0.172 4.148 4.320 0.000 0.000 0.219 27 A C 2.155 179.796 177.584 0.094 0.000 1.169 27 A CA 1.135 53.240 52.037 0.114 0.000 0.635 27 A CB -0.479 18.570 19.000 0.082 0.000 0.810 27 A HN 0.362 nan 8.150 nan 0.000 0.446 28 R N -0.429 120.126 120.500 0.090 0.000 2.120 28 R HA -0.095 4.245 4.340 0.000 0.000 0.234 28 R C 1.768 178.112 176.300 0.074 0.000 1.123 28 R CA 1.203 57.345 56.100 0.071 0.000 0.975 28 R CB -0.197 30.139 30.300 0.060 0.000 0.866 28 R HN 0.508 nan 8.270 nan 0.000 0.446 29 E N 0.494 120.755 120.200 0.102 0.000 2.153 29 E HA -0.146 4.204 4.350 0.000 0.000 0.194 29 E C 1.863 178.495 176.600 0.053 0.000 0.988 29 E CA 1.201 57.649 56.400 0.080 0.000 0.811 29 E CB -0.111 29.644 29.700 0.092 0.000 0.746 29 E HN 0.324 nan 8.360 nan 0.000 0.466 30 A N 0.925 123.779 122.820 0.058 0.000 1.929 30 A HA -0.085 4.235 4.320 0.000 0.000 0.216 30 A C 2.602 180.203 177.584 0.029 0.000 1.176 30 A CA 1.012 53.073 52.037 0.039 0.000 0.628 30 A CB -0.506 18.521 19.000 0.045 0.000 0.816 30 A HN 0.123 nan 8.150 nan 0.000 0.444 31 V N 0.502 120.436 119.914 0.033 0.000 2.295 31 V HA -0.296 3.824 4.120 0.000 0.000 0.246 31 V C 2.323 178.423 176.094 0.010 0.000 1.049 31 V CA 2.320 64.632 62.300 0.019 0.000 1.024 31 V CB -0.732 31.104 31.823 0.023 0.000 0.648 31 V HN 0.551 nan 8.190 nan 0.000 0.447 32 K N 0.037 120.448 120.400 0.018 0.000 2.293 32 K HA -0.228 4.092 4.320 0.000 0.000 0.204 32 K C 1.917 178.520 176.600 0.006 0.000 1.045 32 K CA 1.379 57.673 56.287 0.013 0.000 0.933 32 K CB -0.208 32.305 32.500 0.022 0.000 0.736 32 K HN 0.491 nan 8.250 nan 0.000 0.463 33 K N 0.217 120.621 120.400 0.007 0.000 2.400 33 K HA 0.039 4.359 4.320 0.000 0.000 0.194 33 K C 1.055 177.651 176.600 -0.005 0.000 1.033 33 K CA 0.048 56.336 56.287 0.001 0.000 1.021 33 K CB 0.523 33.025 32.500 0.003 0.000 0.808 33 K HN 0.103 nan 8.250 nan 0.000 0.505 34 G N 0.615 109.410 108.800 -0.008 0.000 2.599 34 G HA2 0.076 4.036 3.960 0.000 0.000 0.264 34 G HA3 0.076 4.036 3.960 0.000 0.000 0.264 34 G C -0.340 174.546 174.900 -0.022 0.000 1.200 34 G CA -0.538 44.552 45.100 -0.016 0.000 0.896 34 G HN 0.003 nan 8.290 nan 0.000 0.536 35 S N -0.669 115.014 115.700 -0.028 0.000 2.568 35 S HA 0.229 4.699 4.470 0.000 0.000 0.282 35 S C 0.807 175.381 174.600 -0.043 0.000 1.338 35 S CA -0.049 58.131 58.200 -0.034 0.000 1.045 35 S CB 0.447 63.625 63.200 -0.036 0.000 0.873 35 S HN 0.616 nan 8.310 nan 0.000 0.516 36 T N 3.224 117.750 114.554 -0.046 0.000 2.884 36 T HA 0.553 4.904 4.350 0.000 0.000 0.298 36 T C 0.088 174.748 174.700 -0.067 0.000 0.998 36 T CA -0.305 61.761 62.100 -0.056 0.000 1.124 36 T CB 0.876 69.710 68.868 -0.056 0.000 0.931 36 T HN 0.713 nan 8.240 nan 0.000 0.531 37 A N 2.673 125.447 122.820 -0.075 0.000 2.515 37 A HA 0.901 5.221 4.320 0.000 0.000 0.296 37 A C -1.242 176.287 177.584 -0.091 0.000 1.094 37 A CA -0.975 51.011 52.037 -0.084 0.000 0.718 37 A CB 1.251 20.198 19.000 -0.088 0.000 1.307 37 A HN 0.871 nan 8.150 nan 0.000 0.408 38 L N -1.671 119.498 121.223 -0.091 0.000 2.479 38 L HA 1.036 5.376 4.340 0.000 0.000 0.255 38 L C -0.171 176.656 176.870 -0.072 0.000 1.026 38 L CA -0.318 54.467 54.840 -0.092 0.000 0.842 38 L CB 1.714 43.722 42.059 -0.085 0.000 1.444 38 L HN 1.152 nan 8.230 nan 0.000 0.409 39 G N 1.212 109.971 108.800 -0.068 0.000 2.563 39 G HA2 0.765 4.725 3.960 0.000 0.000 0.302 39 G HA3 0.765 4.725 3.960 0.000 0.000 0.302 39 G C -1.259 173.634 174.900 -0.012 0.000 1.301 39 G CA -0.713 44.374 45.100 -0.021 0.000 0.965 39 G HN 1.090 nan 8.290 nan 0.000 0.480 40 M N 0.171 119.807 119.600 0.060 0.000 2.378 40 M HA 0.636 5.116 4.480 0.000 0.000 0.289 40 M C -1.400 175.003 176.300 0.172 0.000 1.136 40 M CA -0.929 54.433 55.300 0.104 0.000 0.917 40 M CB 2.519 35.248 32.600 0.214 0.000 1.669 40 M HN 0.229 nan 8.290 nan 0.000 0.461 41 K N 3.128 123.606 120.400 0.129 0.000 2.322 41 K HA 0.522 4.842 4.320 0.000 0.000 0.283 41 K C -0.949 175.801 176.600 0.251 0.000 1.042 41 K CA 0.021 56.359 56.287 0.084 0.000 0.958 41 K CB 0.576 33.089 32.500 0.023 0.000 0.984 41 K HN 0.547 nan 8.250 nan 0.000 0.473 42 F N 0.081 120.094 119.950 0.105 0.000 2.746 42 F HA 0.709 5.236 4.527 0.000 0.000 0.378 42 F C -0.299 175.529 175.800 0.048 0.000 1.165 42 F CA -1.775 56.270 58.000 0.076 0.000 1.089 42 F CB 0.246 39.282 39.000 0.059 0.000 1.439 42 F HN 0.348 nan 8.300 nan 0.000 0.516 43 A N 1.727 124.740 122.820 0.321 0.000 2.484 43 A HA 0.262 4.582 4.320 0.000 0.000 0.268 43 A C 0.445 178.060 177.584 0.052 0.000 1.114 43 A CA 0.476 52.600 52.037 0.144 0.000 0.780 43 A CB -1.457 17.639 19.000 0.160 0.000 1.061 43 A HN 0.983 nan 8.150 nan 0.000 0.505 44 N N -0.266 118.391 118.700 -0.072 0.000 2.782 44 N HA -0.150 4.590 4.740 0.000 0.000 0.251 44 N C 0.111 175.463 175.510 -0.262 0.000 1.101 44 N CA 2.054 55.041 53.050 -0.105 0.000 0.764 44 N CB -1.072 37.411 38.487 -0.005 0.000 1.122 44 N HN 1.504 nan 8.380 nan 0.000 0.561 45 G N -2.432 106.005 108.800 -0.605 0.000 2.550 45 G HA2 0.623 4.584 3.960 0.000 0.000 0.293 45 G HA3 0.623 4.584 3.960 0.000 0.000 0.293 45 G C -1.797 172.441 174.900 -1.103 0.000 1.402 45 G CA 0.048 44.579 45.100 -0.949 0.000 0.784 45 G HN 0.648 nan 8.290 nan 0.000 0.482 46 V N -0.296 119.179 119.914 -0.732 0.000 3.012 46 V HA 0.823 4.943 4.120 0.000 0.000 0.307 46 V C -1.498 174.634 176.094 0.063 0.000 1.166 46 V CA -0.556 61.581 62.300 -0.272 0.000 0.974 46 V CB 1.924 33.680 31.823 -0.111 0.000 1.040 46 V HN 1.497 nan 8.190 nan 0.000 0.428 47 L N 4.156 125.512 121.223 0.221 0.000 2.359 47 L HA 0.872 5.212 4.340 0.000 0.000 0.256 47 L C -1.534 175.404 176.870 0.115 0.000 1.026 47 L CA -0.752 54.219 54.840 0.217 0.000 0.828 47 L CB 2.036 44.222 42.059 0.212 0.000 1.406 47 L HN 0.542 nan 8.230 nan 0.000 0.413 48 L N 1.686 122.944 121.223 0.058 0.000 2.408 48 L HA 0.680 5.020 4.340 0.000 0.000 0.268 48 L C -1.052 175.764 176.870 -0.089 0.000 0.986 48 L CA -0.434 54.399 54.840 -0.011 0.000 0.820 48 L CB 2.260 44.313 42.059 -0.011 0.000 1.303 48 L HN 0.578 nan 8.230 nan 0.000 0.411 49 I N 1.407 121.916 120.570 -0.102 0.000 2.498 49 I HA 0.404 4.574 4.170 0.000 0.000 0.290 49 I C -0.398 175.656 176.117 -0.106 0.000 1.032 49 I CA -0.272 60.949 61.300 -0.132 0.000 1.073 49 I CB 2.243 40.153 38.000 -0.151 0.000 1.251 49 I HN 0.446 nan 8.210 nan 0.000 0.426 50 S N 3.856 119.495 115.700 -0.101 0.000 2.561 50 S HA 0.340 4.810 4.470 0.000 0.000 0.303 50 S C -0.789 173.767 174.600 -0.074 0.000 1.110 50 S CA -0.632 57.517 58.200 -0.085 0.000 1.034 50 S CB 1.163 64.314 63.200 -0.082 0.000 1.010 50 S HN 0.608 nan 8.310 nan 0.000 0.482 51 D N 2.604 122.963 120.400 -0.068 0.000 2.363 51 D HA 0.335 4.976 4.640 0.000 0.000 0.240 51 D C -0.635 175.637 176.300 -0.047 0.000 1.236 51 D CA 0.290 54.256 54.000 -0.056 0.000 0.927 51 D CB 0.552 41.319 40.800 -0.053 0.000 1.150 51 D HN 0.560 nan 8.370 nan 0.000 0.458 52 K N 1.205 121.583 120.400 -0.037 0.000 2.637 52 K HA 0.278 4.598 4.320 0.000 0.000 0.248 52 K C -0.990 175.596 176.600 -0.025 0.000 0.971 52 K CA -0.998 55.271 56.287 -0.031 0.000 0.858 52 K CB 1.634 34.118 32.500 -0.027 0.000 1.170 52 K HN -0.030 nan 8.250 nan 0.000 0.443 53 K N 2.480 122.866 120.400 -0.023 0.000 2.237 53 K HA 0.050 4.370 4.320 0.000 0.000 0.283 53 K C -0.096 176.495 176.600 -0.015 0.000 1.080 53 K CA -0.318 55.958 56.287 -0.018 0.000 0.965 53 K CB 0.200 32.690 32.500 -0.017 0.000 1.098 53 K HN 0.546 nan 8.250 nan 0.000 0.434 54 V N 2.954 122.860 119.914 -0.013 0.000 2.169 54 V HA 0.266 4.386 4.120 0.000 0.000 0.271 54 V C 0.056 176.146 176.094 -0.008 0.000 1.372 54 V CA -0.974 61.319 62.300 -0.011 0.000 1.348 54 V CB -0.518 31.299 31.823 -0.010 0.000 1.379 54 V HN 0.617 nan 8.190 nan 0.000 0.491 55 R N 1.001 121.496 120.500 -0.008 0.000 3.152 55 R HA 0.538 4.879 4.340 0.000 0.000 0.209 55 R C 0.111 176.408 176.300 -0.005 0.000 1.649 55 R CA 0.717 56.813 56.100 -0.006 0.000 1.185 55 R CB -0.417 29.879 30.300 -0.006 0.000 1.258 55 R HN 0.652 nan 8.270 nan 0.000 0.656 56 S N 1.087 116.784 115.700 -0.005 0.000 3.087 56 S HA -0.036 4.434 4.470 0.000 0.000 0.248 56 S C 0.546 175.144 174.600 -0.003 0.000 0.514 56 S CA -0.625 57.573 58.200 -0.004 0.000 0.611 56 S CB 0.104 63.302 63.200 -0.003 0.000 0.778 56 S HN 0.898 nan 8.310 nan 0.000 0.673 57 R N 4.172 124.670 120.500 -0.002 0.000 2.341 57 R HA 0.069 4.409 4.340 0.000 0.000 0.213 57 R C 1.299 177.598 176.300 -0.002 0.000 1.082 57 R CA 1.423 57.522 56.100 -0.002 0.000 1.017 57 R CB -0.509 29.790 30.300 -0.001 0.000 0.860 57 R HN 0.613 nan 8.270 nan 0.000 0.473 58 L N 0.701 121.923 121.223 -0.002 0.000 2.492 58 L HA 0.170 4.510 4.340 0.000 0.000 0.223 58 L C 0.926 177.795 176.870 -0.002 0.000 1.132 58 L CA -0.114 54.725 54.840 -0.002 0.000 0.850 58 L CB -0.170 41.888 42.059 -0.002 0.000 0.966 58 L HN 0.139 nan 8.230 nan 0.000 0.454 59 I N 1.220 121.788 120.570 -0.003 0.000 2.648 59 I HA -0.026 4.144 4.170 0.000 0.000 0.284 59 I C 0.739 176.854 176.117 -0.003 0.000 1.153 59 I CA 0.262 61.560 61.300 -0.004 0.000 1.426 59 I CB 0.541 38.538 38.000 -0.005 0.000 1.381 59 I HN 0.109 nan 8.210 nan 0.000 0.571 60 E N 6.422 126.621 120.200 -0.003 0.000 2.265 60 E HA 0.050 4.400 4.350 0.000 0.000 0.272 60 E C 0.396 176.993 176.600 -0.004 0.000 1.067 60 E CA 0.086 56.484 56.400 -0.003 0.000 0.900 60 E CB 1.048 30.746 29.700 -0.003 0.000 1.017 60 E HN 0.518 nan 8.360 nan 0.000 0.431 61 Q N 1.698 121.496 119.800 -0.003 0.000 2.339 61 Q HA -0.033 4.307 4.340 0.000 0.000 0.205 61 Q C 0.735 176.731 176.000 -0.005 0.000 0.925 61 Q CA 0.315 56.115 55.803 -0.005 0.000 0.898 61 Q CB 0.102 28.838 28.738 -0.004 0.000 1.013 61 Q HN 0.528 nan 8.270 nan 0.000 0.504 62 N N -0.011 118.687 118.700 -0.002 0.000 2.906 62 N HA 0.057 4.797 4.740 0.000 0.000 0.282 62 N C -0.591 174.915 175.510 -0.006 0.000 1.293 62 N CA -0.239 52.810 53.050 -0.002 0.000 1.059 62 N CB 0.462 38.950 38.487 0.002 0.000 1.388 62 N HN -0.146 nan 8.380 nan 0.000 0.533 63 S N -0.044 115.651 115.700 -0.009 0.000 2.643 63 S HA 0.258 4.728 4.470 0.000 0.000 0.270 63 S C -0.072 174.519 174.600 -0.015 0.000 1.166 63 S CA -0.847 57.347 58.200 -0.011 0.000 0.815 63 S CB 0.652 63.848 63.200 -0.008 0.000 1.139 63 S HN 0.238 nan 8.310 nan 0.000 0.472 64 I N 0.555 121.115 120.570 -0.016 0.000 3.186 64 I HA -0.211 3.959 4.170 0.000 0.000 0.126 64 I C 0.439 176.540 176.117 -0.026 0.000 0.954 64 I CA 1.073 62.362 61.300 -0.019 0.000 2.768 64 I CB -2.522 35.470 38.000 -0.014 0.000 0.994 64 I HN 0.639 nan 8.210 nan 0.000 0.349 65 E N 1.208 121.390 120.200 -0.030 0.000 2.392 65 E HA 0.099 4.449 4.350 0.000 0.000 0.259 65 E C 1.276 177.846 176.600 -0.051 0.000 1.108 65 E CA -0.399 55.978 56.400 -0.038 0.000 0.916 65 E CB 0.888 30.566 29.700 -0.036 0.000 0.989 65 E HN 0.255 nan 8.360 nan 0.000 0.432 66 K N 1.060 121.425 120.400 -0.059 0.000 2.243 66 K HA 0.102 4.422 4.320 0.000 0.000 0.201 66 K C 0.374 176.916 176.600 -0.097 0.000 1.051 66 K CA 0.532 56.776 56.287 -0.073 0.000 0.970 66 K CB 0.151 32.610 32.500 -0.069 0.000 0.755 66 K HN 0.453 nan 8.250 nan 0.000 0.465 67 I N 2.627 123.137 120.570 -0.100 0.000 2.342 67 I HA 0.047 4.217 4.170 0.000 0.000 0.291 67 I C -0.139 175.897 176.117 -0.135 0.000 1.010 67 I CA -0.260 60.961 61.300 -0.131 0.000 1.308 67 I CB 0.987 38.908 38.000 -0.132 0.000 1.400 67 I HN -0.063 nan 8.210 nan 0.000 0.488 68 Q N 6.951 126.655 119.800 -0.161 0.000 2.321 68 Q HA 0.490 4.830 4.340 0.000 0.000 0.270 68 Q C -0.812 175.086 176.000 -0.170 0.000 1.032 68 Q CA -0.771 54.950 55.803 -0.137 0.000 0.784 68 Q CB 2.973 31.645 28.738 -0.109 0.000 1.264 68 Q HN 0.598 nan 8.270 nan 0.000 0.448 69 L N 3.709 124.836 121.223 -0.160 0.000 2.410 69 L HA 0.097 4.437 4.340 0.000 0.000 0.273 69 L C 1.339 178.165 176.870 -0.073 0.000 1.144 69 L CA -0.200 54.543 54.840 -0.162 0.000 0.863 69 L CB 0.362 42.339 42.059 -0.135 0.000 1.140 69 L HN 0.557 nan 8.230 nan 0.000 0.463 70 I N 1.194 121.746 120.570 -0.030 0.000 2.385 70 I HA -0.019 4.151 4.170 0.000 0.000 0.244 70 I C 0.864 177.002 176.117 0.036 0.000 1.089 70 I CA 1.066 62.388 61.300 0.036 0.000 1.410 70 I CB -0.802 37.273 38.000 0.124 0.000 1.117 70 I HN 0.689 nan 8.210 nan 0.000 0.429 71 D N -0.942 119.489 120.400 0.052 0.000 2.989 71 D HA 0.093 4.733 4.640 0.000 0.000 0.284 71 D C 0.416 176.714 176.300 -0.004 0.000 1.212 71 D CA -0.404 53.619 54.000 0.038 0.000 1.055 71 D CB 0.173 41.027 40.800 0.089 0.000 1.351 71 D HN -0.245 nan 8.370 nan 0.000 0.611 72 D N -1.515 118.820 120.400 -0.108 0.000 2.269 72 D HA -0.043 4.598 4.640 0.000 0.000 0.208 72 D C 0.576 176.649 176.300 -0.379 0.000 0.963 72 D CA 1.097 54.898 54.000 -0.332 0.000 0.864 72 D CB 0.002 40.427 40.800 -0.626 0.000 0.936 72 D HN 0.391 nan 8.370 nan 0.000 0.505 73 Y N -0.577 119.847 120.300 0.207 0.000 2.531 73 Y HA 0.280 4.830 4.550 0.000 0.000 0.249 73 Y C 0.086 176.181 175.900 0.325 0.000 1.168 73 Y CA -0.351 57.876 58.100 0.213 0.000 1.226 73 Y CB 1.119 39.640 38.460 0.102 0.000 1.177 73 Y HN -0.325 nan 8.280 nan 0.000 0.527 74 V N 0.246 120.425 119.914 0.442 0.000 2.733 74 V HA 0.867 4.987 4.120 0.000 0.000 0.306 74 V C -0.547 175.630 176.094 0.139 0.000 1.084 74 V CA -1.170 61.354 62.300 0.375 0.000 0.905 74 V CB 1.490 33.476 31.823 0.271 0.000 1.010 74 V HN 0.080 nan 8.190 nan 0.000 0.424 75 A N 2.916 125.771 122.820 0.058 0.000 2.515 75 A HA 1.076 5.396 4.320 0.000 0.000 0.296 75 A C -0.630 176.889 177.584 -0.108 0.000 1.094 75 A CA -0.187 51.715 52.037 -0.226 0.000 0.718 75 A CB 2.123 20.661 19.000 -0.769 0.000 1.307 75 A HN 1.804 nan 8.150 nan 0.000 0.408 76 A N -0.284 122.400 122.820 -0.226 0.000 2.469 76 A HA 0.853 5.173 4.320 0.000 0.000 0.299 76 A C -1.272 176.136 177.584 -0.294 0.000 1.098 76 A CA -0.544 51.258 52.037 -0.392 0.000 0.737 76 A CB 1.631 20.217 19.000 -0.690 0.000 1.312 76 A HN 2.131 nan 8.150 nan 0.000 0.414 77 V N 0.898 120.634 119.914 -0.297 0.000 2.841 77 V HA 0.856 4.976 4.120 0.000 0.000 0.310 77 V C -0.311 175.660 176.094 -0.205 0.000 1.090 77 V CA 0.437 62.615 62.300 -0.204 0.000 0.930 77 V CB 2.419 34.152 31.823 -0.149 0.000 1.014 77 V HN 1.591 nan 8.190 nan 0.000 0.425 78 T N 2.055 116.517 114.554 -0.152 0.000 2.916 78 T HA 0.804 5.154 4.350 0.000 0.000 0.292 78 T C -0.612 174.038 174.700 -0.083 0.000 1.064 78 T CA -0.675 61.350 62.100 -0.125 0.000 1.011 78 T CB 1.793 70.593 68.868 -0.113 0.000 1.152 78 T HN 0.979 nan 8.240 nan 0.000 0.510 79 S N -0.319 115.344 115.700 -0.061 0.000 2.540 79 S HA 0.836 5.306 4.470 0.000 0.000 0.275 79 S C 0.043 174.632 174.600 -0.019 0.000 1.123 79 S CA 0.611 58.788 58.200 -0.040 0.000 0.907 79 S CB 0.844 64.020 63.200 -0.040 0.000 1.081 79 S HN 2.123 nan 8.310 nan 0.000 0.476 80 G N 2.590 111.385 108.800 -0.008 0.000 2.297 80 G HA2 -0.008 3.952 3.960 0.000 0.000 0.209 80 G HA3 -0.008 3.952 3.960 0.000 0.000 0.209 80 G C -1.468 173.439 174.900 0.012 0.000 1.267 80 G CA -0.599 44.507 45.100 0.009 0.000 1.127 80 G HN 0.975 nan 8.290 nan 0.000 0.498 81 L N 1.598 122.837 121.223 0.026 0.000 2.462 81 L HA 0.275 4.615 4.340 0.000 0.000 0.272 81 L C 2.308 179.191 176.870 0.023 0.000 1.166 81 L CA 0.047 54.903 54.840 0.027 0.000 0.880 81 L CB 1.011 43.093 42.059 0.038 0.000 1.142 81 L HN 0.854 nan 8.230 nan 0.000 0.473 82 V N 0.895 120.817 119.914 0.013 0.000 2.453 82 V HA -0.160 3.960 4.120 0.000 0.000 0.247 82 V C 2.216 178.319 176.094 0.014 0.000 1.048 82 V CA 1.518 63.821 62.300 0.005 0.000 1.049 82 V CB -0.819 31.003 31.823 -0.002 0.000 0.672 82 V HN 0.903 nan 8.190 nan 0.000 0.457 83 A N 0.672 123.507 122.820 0.024 0.000 1.898 83 A HA -0.183 4.137 4.320 0.000 0.000 0.216 83 A C 1.872 179.491 177.584 0.057 0.000 1.181 83 A CA 1.988 54.045 52.037 0.034 0.000 0.620 83 A CB -0.843 18.176 19.000 0.031 0.000 0.819 83 A HN 0.547 nan 8.150 nan 0.000 0.442 84 D N 0.060 120.508 120.400 0.079 0.000 2.117 84 D HA -0.015 4.625 4.640 0.000 0.000 0.197 84 D C 2.243 178.604 176.300 0.100 0.000 0.987 84 D CA 1.514 55.608 54.000 0.156 0.000 0.829 84 D CB -0.366 40.550 40.800 0.193 0.000 0.961 84 D HN 0.402 nan 8.370 nan 0.000 0.460 85 A N 0.734 123.578 122.820 0.041 0.000 1.877 85 A HA -0.222 4.098 4.320 0.000 0.000 0.216 85 A C 2.157 179.731 177.584 -0.017 0.000 1.186 85 A CA 1.813 53.843 52.037 -0.012 0.000 0.620 85 A CB -0.600 18.386 19.000 -0.024 0.000 0.822 85 A HN 0.148 nan 8.150 nan 0.000 0.443 86 R N -0.474 120.027 120.500 0.003 0.000 2.103 86 R HA -0.142 4.198 4.340 0.000 0.000 0.242 86 R C 1.911 178.224 176.300 0.023 0.000 1.142 86 R CA 1.979 58.083 56.100 0.007 0.000 0.960 86 R CB -0.484 29.824 30.300 0.014 0.000 0.858 86 R HN 0.301 nan 8.270 nan 0.000 0.439 87 V N 1.071 121.010 119.914 0.042 0.000 2.407 87 V HA -0.224 3.896 4.120 0.000 0.000 0.248 87 V C 2.270 178.385 176.094 0.035 0.000 1.055 87 V CA 1.605 63.944 62.300 0.066 0.000 1.049 87 V CB -0.259 31.638 31.823 0.123 0.000 0.662 87 V HN 0.358 nan 8.190 nan 0.000 0.455 88 L N -0.953 120.234 121.223 -0.060 0.000 2.109 88 L HA -0.085 4.255 4.340 0.000 0.000 0.207 88 L C 2.409 179.309 176.870 0.050 0.000 1.086 88 L CA 0.810 55.583 54.840 -0.113 0.000 0.760 88 L CB -0.471 41.430 42.059 -0.264 0.000 0.910 88 L HN 0.182 nan 8.230 nan 0.000 0.437 89 V N -0.058 119.871 119.914 0.024 0.000 2.427 89 V HA -0.258 3.862 4.120 0.000 0.000 0.248 89 V C 2.061 178.194 176.094 0.065 0.000 1.051 89 V CA 1.778 64.102 62.300 0.040 0.000 1.048 89 V CB -0.487 31.326 31.823 -0.016 0.000 0.666 89 V HN 0.445 nan 8.190 nan 0.000 0.456 90 D N -0.376 120.061 120.400 0.062 0.000 2.117 90 D HA -0.183 4.457 4.640 0.000 0.000 0.198 90 D C 1.913 178.255 176.300 0.071 0.000 0.982 90 D CA 1.222 55.254 54.000 0.054 0.000 0.828 90 D CB -0.439 40.393 40.800 0.052 0.000 0.967 90 D HN 0.451 nan 8.370 nan 0.000 0.464 91 F N 1.861 121.797 119.950 -0.023 0.000 2.120 91 F HA -0.253 4.275 4.527 0.000 0.000 0.300 91 F C 2.235 178.025 175.800 -0.016 0.000 1.095 91 F CA 1.837 59.819 58.000 -0.030 0.000 1.249 91 F CB -0.017 38.941 39.000 -0.069 0.000 0.995 91 F HN -0.048 nan 8.300 nan 0.000 0.480 92 A N 0.349 123.279 122.820 0.182 0.000 1.897 92 A HA -0.127 4.193 4.320 0.000 0.000 0.215 92 A C 2.252 179.841 177.584 0.008 0.000 1.181 92 A CA 1.429 53.543 52.037 0.127 0.000 0.620 92 A CB -0.655 18.517 19.000 0.287 0.000 0.821 92 A HN 0.437 nan 8.150 nan 0.000 0.443 93 R N -0.351 120.157 120.500 0.013 0.000 2.083 93 R HA -0.118 4.222 4.340 0.000 0.000 0.237 93 R C 1.918 178.178 176.300 -0.066 0.000 1.137 93 R CA 1.606 57.698 56.100 -0.013 0.000 0.951 93 R CB -0.447 29.851 30.300 -0.004 0.000 0.851 93 R HN 0.447 nan 8.270 nan 0.000 0.434 94 I N 0.130 120.626 120.570 -0.123 0.000 2.226 94 I HA -0.226 3.944 4.170 0.000 0.000 0.245 94 I C 2.451 178.441 176.117 -0.211 0.000 1.100 94 I CA 1.372 62.575 61.300 -0.163 0.000 1.374 94 I CB -1.344 36.534 38.000 -0.204 0.000 1.057 94 I HN 0.144 nan 8.210 nan 0.000 0.413 95 S N 0.567 116.070 115.700 -0.328 0.000 2.383 95 S HA -0.071 4.399 4.470 0.000 0.000 0.227 95 S C 2.232 176.750 174.600 -0.138 0.000 1.026 95 S CA 1.253 59.268 58.200 -0.310 0.000 0.981 95 S CB -0.115 62.805 63.200 -0.466 0.000 0.818 95 S HN 0.462 nan 8.310 nan 0.000 0.472 96 A N 1.340 124.106 122.820 -0.090 0.000 1.877 96 A HA -0.115 4.205 4.320 0.000 0.000 0.216 96 A C 2.215 179.791 177.584 -0.014 0.000 1.186 96 A CA 1.561 53.581 52.037 -0.028 0.000 0.620 96 A CB -0.798 18.207 19.000 0.008 0.000 0.822 96 A HN 0.530 nan 8.150 nan 0.000 0.443 97 Q N -0.118 119.664 119.800 -0.029 0.000 2.096 97 Q HA -0.231 4.109 4.340 0.000 0.000 0.204 97 Q C 2.154 178.135 176.000 -0.032 0.000 0.982 97 Q CA 1.970 57.760 55.803 -0.023 0.000 0.850 97 Q CB -0.611 28.109 28.738 -0.030 0.000 0.901 97 Q HN 0.842 nan 8.270 nan 0.000 0.422 98 Q N 0.300 120.064 119.800 -0.059 0.000 2.096 98 Q HA -0.193 4.147 4.340 0.000 0.000 0.204 98 Q C 2.068 178.042 176.000 -0.043 0.000 0.982 98 Q CA 1.412 57.176 55.803 -0.065 0.000 0.850 98 Q CB -0.125 28.559 28.738 -0.091 0.000 0.901 98 Q HN 0.485 nan 8.270 nan 0.000 0.422 99 E N 1.147 121.348 120.200 0.002 0.000 2.077 99 E HA -0.205 4.145 4.350 0.000 0.000 0.193 99 E C 1.692 178.366 176.600 0.124 0.000 0.989 99 E CA 1.056 57.518 56.400 0.104 0.000 0.800 99 E CB 0.174 29.948 29.700 0.123 0.000 0.746 99 E HN 0.203 nan 8.360 nan 0.000 0.452 100 K N -0.032 120.408 120.400 0.067 0.000 2.097 100 K HA -0.101 4.219 4.320 0.000 0.000 0.206 100 K C 2.148 178.764 176.600 0.026 0.000 1.049 100 K CA 1.249 57.574 56.287 0.062 0.000 0.933 100 K CB 0.027 32.557 32.500 0.050 0.000 0.717 100 K HN 0.059 nan 8.250 nan 0.000 0.442 101 V N 1.198 121.104 119.914 -0.013 0.000 2.427 101 V HA -0.216 3.904 4.120 0.000 0.000 0.248 101 V C 2.098 178.137 176.094 -0.091 0.000 1.051 101 V CA 1.960 64.234 62.300 -0.043 0.000 1.048 101 V CB -0.467 31.326 31.823 -0.050 0.000 0.666 101 V HN 0.386 nan 8.190 nan 0.000 0.456 102 T N -0.937 113.518 114.554 -0.164 0.000 2.770 102 T HA -0.125 4.225 4.350 0.000 0.000 0.263 102 T C 1.494 175.941 174.700 -0.422 0.000 1.039 102 T CA 1.780 63.652 62.100 -0.379 0.000 1.142 102 T CB -0.218 68.267 68.868 -0.638 0.000 0.868 102 T HN 0.557 nan 8.240 nan 0.000 0.435 103 Y N -0.457 119.834 120.300 -0.015 0.000 2.445 103 Y HA 0.451 5.001 4.550 0.000 0.000 0.247 103 Y C 1.944 177.837 175.900 -0.011 0.000 1.129 103 Y CA -0.202 57.889 58.100 -0.014 0.000 1.251 103 Y CB 0.338 38.788 38.460 -0.016 0.000 1.176 103 Y HN 0.304 nan 8.280 nan 0.000 0.522 104 G N 0.473 109.337 108.800 0.106 0.000 2.225 104 G HA2 -0.261 3.699 3.960 0.000 0.000 0.254 104 G HA3 -0.261 3.699 3.960 0.000 0.000 0.254 104 G C 0.358 175.300 174.900 0.069 0.000 0.988 104 G CA 0.442 45.583 45.100 0.068 0.000 0.625 104 G HN 0.693 nan 8.290 nan 0.000 0.527 105 S N -1.721 114.036 115.700 0.095 0.000 2.683 105 S HA 0.702 5.172 4.470 0.000 0.000 0.269 105 S C -1.254 173.385 174.600 0.064 0.000 1.165 105 S CA -0.274 57.963 58.200 0.062 0.000 0.840 105 S CB 2.001 65.213 63.200 0.020 0.000 1.169 105 S HN 1.294 nan 8.310 nan 0.000 0.490 106 L N 2.222 123.461 121.223 0.027 0.000 2.353 106 L HA 0.586 4.926 4.340 0.000 0.000 0.270 106 L C 0.027 176.879 176.870 -0.030 0.000 1.003 106 L CA -0.531 54.314 54.840 0.009 0.000 0.862 106 L CB 1.228 43.308 42.059 0.035 0.000 1.221 106 L HN 0.722 nan 8.230 nan 0.000 0.430 107 V N 3.176 123.051 119.914 -0.066 0.000 2.446 107 V HA 0.046 4.167 4.120 0.000 0.000 0.244 107 V C 0.611 176.670 176.094 -0.058 0.000 1.039 107 V CA 0.996 63.251 62.300 -0.075 0.000 1.045 107 V CB -0.230 31.527 31.823 -0.109 0.000 0.681 107 V HN 0.766 nan 8.190 nan 0.000 0.459 108 N N -0.448 118.213 118.700 -0.064 0.000 2.540 108 N HA 0.308 5.048 4.740 0.000 0.000 0.275 108 N C 0.358 175.836 175.510 -0.054 0.000 1.053 108 N CA -0.253 52.773 53.050 -0.041 0.000 0.876 108 N CB 1.395 39.852 38.487 -0.050 0.000 1.284 108 N HN 0.130 nan 8.380 nan 0.000 0.518 109 I N 1.649 122.211 120.570 -0.013 0.000 2.399 109 I HA -0.256 3.914 4.170 0.000 0.000 0.254 109 I C 2.078 178.036 176.117 -0.265 0.000 1.146 109 I CA 1.027 62.293 61.300 -0.057 0.000 1.412 109 I CB 0.096 38.147 38.000 0.084 0.000 1.076 109 I HN 0.661 nan 8.210 nan 0.000 0.432 110 E N 1.053 121.085 120.200 -0.279 0.000 2.171 110 E HA -0.268 4.082 4.350 0.000 0.000 0.197 110 E C 1.724 178.075 176.600 -0.415 0.000 0.997 110 E CA 1.730 57.788 56.400 -0.570 0.000 0.810 110 E CB 0.022 29.585 29.700 -0.227 0.000 0.738 110 E HN 0.604 nan 8.360 nan 0.000 0.467 111 N N 0.141 118.692 118.700 -0.248 0.000 2.135 111 N HA -0.138 4.602 4.740 0.000 0.000 0.186 111 N C 1.701 177.096 175.510 -0.192 0.000 1.027 111 N CA 0.794 53.735 53.050 -0.182 0.000 0.849 111 N CB -0.218 38.195 38.487 -0.122 0.000 1.002 111 N HN 0.062 nan 8.380 nan 0.000 0.425 112 L N 1.050 122.148 121.223 -0.209 0.000 1.978 112 L HA -0.196 4.145 4.340 0.000 0.000 0.218 112 L C 1.834 178.482 176.870 -0.370 0.000 1.075 112 L CA 1.594 56.295 54.840 -0.231 0.000 0.767 112 L CB -0.735 41.192 42.059 -0.220 0.000 0.890 112 L HN 0.025 nan 8.230 nan 0.000 0.434 113 V N -0.269 119.289 119.914 -0.593 0.000 2.282 113 V HA -0.370 3.750 4.120 0.000 0.000 0.249 113 V C 2.601 178.450 176.094 -0.409 0.000 1.057 113 V CA 2.378 64.227 62.300 -0.752 0.000 1.032 113 V CB -0.804 30.457 31.823 -0.937 0.000 0.645 113 V HN 0.492 nan 8.190 nan 0.000 0.447 114 K N -0.381 119.831 120.400 -0.314 0.000 2.152 114 K HA -0.165 4.155 4.320 0.000 0.000 0.206 114 K C 2.366 178.909 176.600 -0.094 0.000 1.048 114 K CA 1.372 57.557 56.287 -0.170 0.000 0.933 114 K CB -0.237 32.180 32.500 -0.138 0.000 0.721 114 K HN 0.447 nan 8.250 nan 0.000 0.447 115 R N 0.307 120.766 120.500 -0.067 0.000 2.092 115 R HA -0.063 4.277 4.340 0.000 0.000 0.231 115 R C 2.296 178.647 176.300 0.085 0.000 1.119 115 R CA 1.038 57.171 56.100 0.057 0.000 0.970 115 R CB -0.340 30.029 30.300 0.114 0.000 0.864 115 R HN 0.004 nan 8.270 nan 0.000 0.440 116 V N 1.066 120.997 119.914 0.029 0.000 2.358 116 V HA -0.211 3.910 4.120 0.000 0.000 0.246 116 V C 2.413 178.406 176.094 -0.168 0.000 1.047 116 V CA 2.006 64.268 62.300 -0.064 0.000 1.035 116 V CB -0.605 31.223 31.823 0.007 0.000 0.658 116 V HN 0.385 nan 8.190 nan 0.000 0.452 117 A N -0.444 122.310 122.820 -0.110 0.000 1.968 117 A HA -0.182 4.138 4.320 0.000 0.000 0.217 117 A C 1.955 179.502 177.584 -0.062 0.000 1.169 117 A CA 1.646 53.637 52.037 -0.075 0.000 0.638 117 A CB -0.471 18.498 19.000 -0.053 0.000 0.812 117 A HN 0.519 nan 8.150 nan 0.000 0.446 118 D N -0.713 119.653 120.400 -0.056 0.000 2.117 118 D HA -0.149 4.491 4.640 0.000 0.000 0.198 118 D C 2.056 178.338 176.300 -0.029 0.000 0.982 118 D CA 1.684 55.674 54.000 -0.017 0.000 0.828 118 D CB -0.360 40.444 40.800 0.007 0.000 0.967 118 D HN 0.598 nan 8.370 nan 0.000 0.464 119 Q N 0.091 119.801 119.800 -0.150 0.000 2.135 119 Q HA -0.106 4.234 4.340 0.000 0.000 0.204 119 Q C 2.033 177.965 176.000 -0.114 0.000 0.981 119 Q CA 1.363 57.023 55.803 -0.237 0.000 0.856 119 Q CB -0.132 28.158 28.738 -0.747 0.000 0.902 119 Q HN 0.259 nan 8.270 nan 0.000 0.425 120 M N -0.412 119.105 119.600 -0.138 0.000 2.175 120 M HA -0.150 4.330 4.480 0.000 0.000 0.264 120 M C 2.297 178.681 176.300 0.139 0.000 1.063 120 M CA 1.422 56.737 55.300 0.025 0.000 1.119 120 M CB -0.261 32.306 32.600 -0.055 0.000 1.377 120 M HN 0.268 nan 8.290 nan 0.000 0.415 121 Q N 1.054 120.908 119.800 0.090 0.000 2.084 121 Q HA -0.210 4.130 4.340 0.000 0.000 0.202 121 Q C 1.776 177.878 176.000 0.170 0.000 0.978 121 Q CA 1.799 57.663 55.803 0.101 0.000 0.844 121 Q CB -0.265 28.512 28.738 0.066 0.000 0.898 121 Q HN 0.585 nan 8.270 nan 0.000 0.426 122 Q N -0.809 119.135 119.800 0.240 0.000 2.112 122 Q HA -0.182 4.158 4.340 0.000 0.000 0.206 122 Q C 1.296 177.542 176.000 0.410 0.000 0.987 122 Q CA 1.478 57.501 55.803 0.367 0.000 0.858 122 Q CB -0.075 28.862 28.738 0.331 0.000 0.905 122 Q HN 0.431 nan 8.270 nan 0.000 0.420 123 Y N -0.606 119.765 120.300 0.118 0.000 2.553 123 Y HA -0.043 4.507 4.550 0.000 0.000 0.303 123 Y C 1.921 177.833 175.900 0.020 0.000 1.194 123 Y CA 1.129 59.259 58.100 0.050 0.000 1.305 123 Y CB -0.083 38.350 38.460 -0.045 0.000 1.045 123 Y HN 0.172 nan 8.280 nan 0.000 0.514 124 T N -4.831 109.812 114.554 0.148 0.000 3.040 124 T HA 0.100 4.450 4.350 0.000 0.000 0.266 124 T C 1.329 175.999 174.700 -0.050 0.000 1.005 124 T CA 0.151 62.265 62.100 0.023 0.000 0.906 124 T CB 0.309 69.175 68.868 -0.002 0.000 1.082 124 T HN 0.333 nan 8.240 nan 0.000 0.531 125 Q N -0.649 119.137 119.800 -0.023 0.000 2.477 125 Q HA 0.330 4.670 4.340 0.000 0.000 0.252 125 Q C -0.728 175.081 176.000 -0.319 0.000 0.869 125 Q CA -0.248 55.448 55.803 -0.179 0.000 0.969 125 Q CB 0.559 29.173 28.738 -0.207 0.000 1.144 125 Q HN 0.619 nan 8.270 nan 0.000 0.577 126 Y N 0.253 120.507 120.300 -0.077 0.000 2.308 126 Y HA 0.496 5.046 4.550 0.000 0.000 0.329 126 Y C 0.908 176.738 175.900 -0.115 0.000 1.111 126 Y CA -0.309 57.733 58.100 -0.098 0.000 1.179 126 Y CB 1.305 39.687 38.460 -0.131 0.000 1.201 126 Y HN 0.098 nan 8.280 nan 0.000 0.483 127 G N 0.510 109.317 108.800 0.013 0.000 2.634 127 G HA2 0.389 4.349 3.960 0.000 0.000 0.255 127 G HA3 0.389 4.349 3.960 0.000 0.000 0.255 127 G C 0.834 175.720 174.900 -0.024 0.000 1.205 127 G CA -0.066 45.023 45.100 -0.018 0.000 0.884 127 G HN 1.262 nan 8.290 nan 0.000 0.549 128 G N -2.299 106.476 108.800 -0.042 0.000 2.159 128 G HA2 0.080 4.040 3.960 0.000 0.000 0.256 128 G HA3 0.080 4.040 3.960 0.000 0.000 0.256 128 G C 0.258 175.098 174.900 -0.099 0.000 0.977 128 G CA 0.907 45.973 45.100 -0.057 0.000 0.652 128 G HN 2.174 nan 8.290 nan 0.000 0.531 129 V N -2.949 116.891 119.914 -0.124 0.000 3.114 129 V HA 0.938 5.058 4.120 0.000 0.000 0.308 129 V C -0.093 175.948 176.094 -0.087 0.000 1.168 129 V CA -0.864 61.339 62.300 -0.162 0.000 1.015 129 V CB 1.650 33.217 31.823 -0.427 0.000 1.050 129 V HN 0.959 nan 8.190 nan 0.000 0.433 130 R N 1.549 122.018 120.500 -0.052 0.000 2.573 130 R HA 0.797 5.137 4.340 0.000 0.000 0.272 130 R C -2.775 173.522 176.300 -0.005 0.000 1.009 130 R CA -1.765 54.322 56.100 -0.022 0.000 1.059 130 R CB 0.781 31.073 30.300 -0.014 0.000 1.112 130 R HN 0.503 nan 8.270 nan 0.000 0.517 131 P HA -0.063 nan 4.420 nan 0.000 0.270 131 P C -1.135 176.135 177.300 -0.051 0.000 1.227 131 P CA 0.021 63.142 63.100 0.034 0.000 0.788 131 P CB 0.187 31.920 31.700 0.055 0.000 0.926 132 Y N -0.387 119.921 120.300 0.013 0.000 2.377 132 Y HA 0.327 4.877 4.550 0.000 0.000 0.330 132 Y C 1.812 177.711 175.900 -0.002 0.000 1.108 132 Y CA 0.227 58.312 58.100 -0.025 0.000 1.308 132 Y CB 0.070 38.474 38.460 -0.094 0.000 1.216 132 Y HN 0.374 nan 8.280 nan 0.000 0.518 133 G N 3.358 112.241 108.800 0.138 0.000 3.541 133 G HA2 0.417 4.377 3.960 0.000 0.000 0.253 133 G HA3 0.417 4.377 3.960 0.000 0.000 0.253 133 G C -0.914 174.034 174.900 0.080 0.000 1.017 133 G CA -0.101 45.056 45.100 0.095 0.000 1.832 133 G HN 0.396 nan 8.290 nan 0.000 0.649 134 V N -0.191 119.772 119.914 0.082 0.000 2.888 134 V HA 0.576 4.697 4.120 0.000 0.000 0.309 134 V C -0.262 175.844 176.094 0.019 0.000 1.114 134 V CA -0.823 61.499 62.300 0.037 0.000 0.940 134 V CB 2.197 34.030 31.823 0.017 0.000 1.021 134 V HN 0.292 nan 8.190 nan 0.000 0.426 135 S N 3.622 119.321 115.700 -0.002 0.000 2.532 135 S HA 0.905 5.375 4.470 0.000 0.000 0.301 135 S C -0.930 173.640 174.600 -0.050 0.000 1.083 135 S CA -0.537 57.658 58.200 -0.008 0.000 1.025 135 S CB 1.578 64.776 63.200 -0.003 0.000 1.056 135 S HN 0.479 nan 8.310 nan 0.000 0.494 136 L N 2.245 123.438 121.223 -0.050 0.000 2.401 136 L HA 0.657 4.997 4.340 0.000 0.000 0.266 136 L C -0.925 175.874 176.870 -0.119 0.000 0.991 136 L CA -0.358 54.379 54.840 -0.171 0.000 0.818 136 L CB 1.364 43.254 42.059 -0.283 0.000 1.321 136 L HN 0.541 nan 8.230 nan 0.000 0.413 137 I N 1.753 122.200 120.570 -0.206 0.000 2.404 137 I HA 0.437 4.607 4.170 0.000 0.000 0.293 137 I C -1.042 174.947 176.117 -0.213 0.000 0.992 137 I CA -0.252 60.999 61.300 -0.080 0.000 1.149 137 I CB 1.405 39.370 38.000 -0.059 0.000 1.315 137 I HN 0.325 nan 8.210 nan 0.000 0.446 138 F N 4.634 124.663 119.950 0.131 0.000 2.436 138 F HA 0.734 5.261 4.527 0.000 0.000 0.340 138 F C 0.375 176.298 175.800 0.205 0.000 1.113 138 F CA -0.502 57.591 58.000 0.155 0.000 1.022 138 F CB 1.782 40.886 39.000 0.174 0.000 1.128 138 F HN 0.416 nan 8.300 nan 0.000 0.466 139 A N 2.234 125.256 122.820 0.336 0.000 2.422 139 A HA 0.941 5.261 4.320 0.000 0.000 0.302 139 A C -0.361 177.449 177.584 0.376 0.000 1.041 139 A CA -0.106 52.113 52.037 0.304 0.000 0.708 139 A CB 1.428 20.572 19.000 0.239 0.000 1.257 139 A HN 1.061 nan 8.150 nan 0.000 0.414 140 G N 0.313 109.279 108.800 0.276 0.000 2.427 140 G HA2 0.507 4.467 3.960 0.000 0.000 0.306 140 G HA3 0.507 4.467 3.960 0.000 0.000 0.306 140 G C -1.849 173.121 174.900 0.116 0.000 1.280 140 G CA -0.560 44.684 45.100 0.240 0.000 0.837 140 G HN 0.693 nan 8.290 nan 0.000 0.482 141 I N 2.180 122.812 120.570 0.104 0.000 2.406 141 I HA 0.476 4.646 4.170 0.000 0.000 0.290 141 I C -0.778 175.356 176.117 0.028 0.000 0.999 141 I CA -0.687 60.634 61.300 0.035 0.000 1.124 141 I CB 0.962 38.958 38.000 -0.008 0.000 1.289 141 I HN 0.812 nan 8.210 nan 0.000 0.441 142 D N 4.076 124.479 120.400 0.004 0.000 2.784 142 D HA 0.242 4.882 4.640 0.000 0.000 0.256 142 D C 0.357 176.627 176.300 -0.050 0.000 1.129 142 D CA -0.450 53.535 54.000 -0.024 0.000 1.102 142 D CB 0.599 41.407 40.800 0.014 0.000 1.330 142 D HN 0.373 nan 8.370 nan 0.000 0.626 143 Q N -0.852 118.918 119.800 -0.050 0.000 2.436 143 Q HA 0.099 4.439 4.340 0.000 0.000 0.209 143 Q C 1.550 177.528 176.000 -0.037 0.000 0.965 143 Q CA 0.552 56.323 55.803 -0.053 0.000 0.910 143 Q CB 0.090 28.795 28.738 -0.056 0.000 0.980 143 Q HN 0.446 nan 8.270 nan 0.000 0.491 144 I N -0.835 119.722 120.570 -0.022 0.000 2.584 144 I HA 0.072 4.242 4.170 0.000 0.000 0.255 144 I C 1.237 177.342 176.117 -0.020 0.000 1.145 144 I CA 1.115 62.406 61.300 -0.014 0.000 1.462 144 I CB -0.324 37.679 38.000 0.006 0.000 1.102 144 I HN 0.225 nan 8.210 nan 0.000 0.433 145 G N 0.865 109.652 108.800 -0.023 0.000 2.293 145 G HA2 -0.034 3.926 3.960 0.000 0.000 0.282 145 G HA3 -0.034 3.926 3.960 0.000 0.000 0.282 145 G C -3.113 171.768 174.900 -0.031 0.000 1.299 145 G CA -0.975 44.104 45.100 -0.035 0.000 1.018 145 G HN -0.136 nan 8.290 nan 0.000 0.478 146 P HA 0.492 nan 4.420 nan 0.000 0.276 146 P C -0.615 176.659 177.300 -0.043 0.000 1.230 146 P CA -0.058 63.002 63.100 -0.067 0.000 0.776 146 P CB 0.696 32.308 31.700 -0.147 0.000 0.888 147 R N 2.653 123.155 120.500 0.004 0.000 2.750 147 R HA 0.756 5.096 4.340 0.000 0.000 0.281 147 R C -1.227 175.076 176.300 0.005 0.000 0.972 147 R CA -1.097 54.998 56.100 -0.008 0.000 0.912 147 R CB 1.547 31.970 30.300 0.203 0.000 1.187 147 R HN 0.396 nan 8.270 nan 0.000 0.464 148 L N 2.025 123.138 121.223 -0.182 0.000 2.528 148 L HA 0.563 4.903 4.340 0.000 0.000 0.267 148 L C -1.833 174.931 176.870 -0.175 0.000 0.961 148 L CA -0.295 54.522 54.840 -0.039 0.000 0.866 148 L CB 1.251 43.303 42.059 -0.011 0.000 1.248 148 L HN 0.534 nan 8.230 nan 0.000 0.404 149 F N 2.407 122.496 119.950 0.231 0.000 2.577 149 F HA 0.689 5.217 4.527 0.000 0.000 0.318 149 F C -0.324 175.653 175.800 0.294 0.000 1.065 149 F CA -0.450 57.713 58.000 0.272 0.000 0.929 149 F CB 2.059 41.186 39.000 0.211 0.000 1.237 149 F HN 0.606 nan 8.300 nan 0.000 0.468 150 D N -0.077 120.636 120.400 0.521 0.000 2.477 150 D HA 0.577 5.217 4.640 0.000 0.000 0.234 150 D C -1.441 175.051 176.300 0.320 0.000 1.048 150 D CA -0.761 53.440 54.000 0.334 0.000 0.959 150 D CB 1.808 42.694 40.800 0.143 0.000 1.408 150 D HN 0.683 nan 8.370 nan 0.000 0.496 151 C N 2.004 121.438 119.300 0.223 0.000 2.931 151 C HA 0.649 5.109 4.460 0.000 0.000 0.370 151 C C -1.754 173.300 174.990 0.106 0.000 1.071 151 C CA -0.412 58.714 59.018 0.179 0.000 1.266 151 C CB 0.603 28.485 27.740 0.237 0.000 1.691 151 C HN 0.828 nan 8.230 nan 0.000 0.511 152 D N 4.576 125.024 120.400 0.080 0.000 2.525 152 D HA 0.562 5.202 4.640 0.000 0.000 0.249 152 D C -2.217 174.112 176.300 0.047 0.000 1.072 152 D CA -1.558 52.475 54.000 0.056 0.000 1.067 152 D CB 0.880 41.714 40.800 0.055 0.000 1.282 152 D HN 0.226 nan 8.370 nan 0.000 0.587 153 P HA -0.067 nan 4.420 nan 0.000 0.218 153 P C 1.036 178.371 177.300 0.060 0.000 1.146 153 P CA 2.425 65.564 63.100 0.065 0.000 0.813 153 P CB -0.015 31.722 31.700 0.063 0.000 0.778 154 A N -1.119 121.722 122.820 0.036 0.000 2.119 154 A HA 0.310 4.630 4.320 0.000 0.000 0.216 154 A C 1.783 179.387 177.584 0.033 0.000 1.152 154 A CA 1.162 53.213 52.037 0.024 0.000 0.708 154 A CB -1.265 17.739 19.000 0.007 0.000 0.805 154 A HN 0.263 nan 8.150 nan 0.000 0.460 155 G N -1.629 107.191 108.800 0.033 0.000 2.132 155 G HA2 -0.206 3.754 3.960 0.000 0.000 0.234 155 G HA3 -0.206 3.754 3.960 0.000 0.000 0.234 155 G C 0.293 175.210 174.900 0.029 0.000 0.989 155 G CA 0.339 45.453 45.100 0.022 0.000 0.676 155 G HN 0.591 nan 8.290 nan 0.000 0.522 156 T N 1.810 116.389 114.554 0.042 0.000 2.834 156 T HA 0.513 4.863 4.350 0.000 0.000 0.298 156 T C 0.859 175.609 174.700 0.083 0.000 0.966 156 T CA 0.652 62.784 62.100 0.053 0.000 1.141 156 T CB 0.905 69.805 68.868 0.052 0.000 0.905 156 T HN 0.903 nan 8.240 nan 0.000 0.535 157 I N 1.257 121.880 120.570 0.087 0.000 2.693 157 I HA 0.748 4.918 4.170 0.000 0.000 0.303 157 I C -0.816 175.396 176.117 0.158 0.000 1.025 157 I CA -1.105 60.284 61.300 0.150 0.000 1.086 157 I CB 2.369 40.440 38.000 0.119 0.000 1.268 157 I HN 0.434 nan 8.210 nan 0.000 0.440 158 N N 2.258 121.096 118.700 0.229 0.000 2.329 158 N HA 0.338 5.078 4.740 0.000 0.000 0.282 158 N C -1.703 173.818 175.510 0.018 0.000 1.198 158 N CA -0.791 52.276 53.050 0.027 0.000 0.790 158 N CB 2.424 40.785 38.487 -0.210 0.000 1.579 158 N HN 0.677 nan 8.380 nan 0.000 0.475 159 E N 1.010 121.045 120.200 -0.274 0.000 2.204 159 E HA 0.390 4.740 4.350 0.000 0.000 0.276 159 E C -1.385 174.871 176.600 -0.573 0.000 0.974 159 E CA -0.353 55.734 56.400 -0.522 0.000 0.815 159 E CB 0.959 30.270 29.700 -0.649 0.000 1.119 159 E HN 0.455 nan 8.360 nan 0.000 0.393 160 Y N 1.315 121.452 120.300 -0.271 0.000 2.609 160 Y HA 0.252 4.802 4.550 0.000 0.000 0.342 160 Y C 0.770 176.556 175.900 -0.190 0.000 1.058 160 Y CA -0.750 57.240 58.100 -0.183 0.000 1.055 160 Y CB 1.824 40.198 38.460 -0.142 0.000 1.292 160 Y HN 0.434 nan 8.280 nan 0.000 0.476 161 K N 1.044 121.437 120.400 -0.011 0.000 2.202 161 K HA 0.506 4.826 4.320 0.000 0.000 0.201 161 K C -0.197 176.256 176.600 -0.245 0.000 1.051 161 K CA 0.770 56.992 56.287 -0.108 0.000 0.977 161 K CB 0.567 32.992 32.500 -0.125 0.000 0.792 161 K HN 0.562 nan 8.250 nan 0.000 0.469 162 A N 0.037 122.685 122.820 -0.287 0.000 2.594 162 A HA 0.661 4.981 4.320 0.000 0.000 0.295 162 A C -0.921 176.524 177.584 -0.231 0.000 1.071 162 A CA -0.505 51.359 52.037 -0.288 0.000 0.685 162 A CB 2.104 20.796 19.000 -0.512 0.000 1.285 162 A HN -0.055 nan 8.150 nan 0.000 0.405 163 T N -1.161 113.234 114.554 -0.265 0.000 2.733 163 T HA 0.753 5.104 4.350 0.000 0.000 0.312 163 T C -1.518 173.022 174.700 -0.266 0.000 1.590 163 T CA 0.450 62.296 62.100 -0.423 0.000 1.005 163 T CB 1.343 69.643 68.868 -0.945 0.000 1.528 163 T HN 2.436 nan 8.240 nan 0.000 0.496 164 A N 1.467 124.137 122.820 -0.251 0.000 2.594 164 A HA 0.936 5.256 4.320 0.000 0.000 0.291 164 A C -1.376 176.125 177.584 -0.138 0.000 1.105 164 A CA -0.757 51.186 52.037 -0.156 0.000 0.694 164 A CB 1.159 20.095 19.000 -0.106 0.000 1.291 164 A HN 1.280 nan 8.150 nan 0.000 0.410 165 I N -2.150 118.360 120.570 -0.101 0.000 2.969 165 I HA 0.938 5.108 4.170 0.000 0.000 0.307 165 I C 0.247 176.330 176.117 -0.057 0.000 1.149 165 I CA -0.263 60.992 61.300 -0.075 0.000 1.008 165 I CB 2.095 40.052 38.000 -0.073 0.000 1.232 165 I HN 2.120 nan 8.210 nan 0.000 0.435 166 G N 2.897 111.674 108.800 -0.040 0.000 2.549 166 G HA2 -0.158 3.802 3.960 0.000 0.000 0.404 166 G HA3 -0.158 3.802 3.960 0.000 0.000 0.404 166 G C 0.345 175.231 174.900 -0.023 0.000 1.292 166 G CA 0.016 45.097 45.100 -0.031 0.000 0.935 166 G HN 1.458 nan 8.290 nan 0.000 0.512 167 S N -1.042 114.646 115.700 -0.020 0.000 2.383 167 S HA 0.069 4.539 4.470 0.000 0.000 0.229 167 S C 2.238 176.830 174.600 -0.014 0.000 1.030 167 S CA 2.195 60.387 58.200 -0.013 0.000 1.002 167 S CB -0.384 62.809 63.200 -0.012 0.000 0.829 167 S HN 2.206 nan 8.310 nan 0.000 0.467 168 G N 0.958 109.744 108.800 -0.023 0.000 3.314 168 G HA2 0.176 4.136 3.960 0.000 0.000 0.238 168 G HA3 0.176 4.136 3.960 0.000 0.000 0.238 168 G C 0.947 175.832 174.900 -0.025 0.000 1.184 168 G CA -0.089 44.997 45.100 -0.023 0.000 0.806 168 G HN 0.533 nan 8.290 nan 0.000 0.536 169 K N 0.655 121.040 120.400 -0.025 0.000 2.009 169 K HA -0.162 4.159 4.320 0.000 0.000 0.210 169 K C 1.681 178.271 176.600 -0.015 0.000 1.049 169 K CA 1.738 58.005 56.287 -0.033 0.000 0.929 169 K CB -0.055 32.424 32.500 -0.035 0.000 0.714 169 K HN 0.101 nan 8.250 nan 0.000 0.440 170 D N 0.243 120.643 120.400 -0.001 0.000 2.104 170 D HA -0.154 4.486 4.640 0.000 0.000 0.194 170 D C 1.803 178.121 176.300 0.031 0.000 0.994 170 D CA 1.570 55.579 54.000 0.015 0.000 0.830 170 D CB -0.314 40.497 40.800 0.018 0.000 0.959 170 D HN 0.398 nan 8.370 nan 0.000 0.452 171 A N 0.357 123.195 122.820 0.030 0.000 1.877 171 A HA -0.137 4.183 4.320 0.000 0.000 0.216 171 A C 2.532 180.164 177.584 0.081 0.000 1.186 171 A CA 1.346 53.416 52.037 0.054 0.000 0.620 171 A CB -0.754 18.265 19.000 0.033 0.000 0.822 171 A HN 0.159 nan 8.150 nan 0.000 0.443 172 V N -0.487 119.447 119.914 0.032 0.000 2.427 172 V HA -0.196 3.924 4.120 0.000 0.000 0.248 172 V C 2.556 178.700 176.094 0.083 0.000 1.051 172 V CA 1.867 64.181 62.300 0.023 0.000 1.048 172 V CB -0.549 31.250 31.823 -0.041 0.000 0.666 172 V HN 0.373 nan 8.190 nan 0.000 0.456 173 V N -0.505 119.437 119.914 0.047 0.000 2.283 173 V HA -0.210 3.910 4.120 0.000 0.000 0.243 173 V C 2.559 178.703 176.094 0.083 0.000 1.039 173 V CA 2.128 64.453 62.300 0.041 0.000 1.016 173 V CB -0.648 31.177 31.823 0.003 0.000 0.650 173 V HN 0.535 nan 8.190 nan 0.000 0.449 174 S N -0.008 115.744 115.700 0.086 0.000 2.380 174 S HA -0.293 4.177 4.470 0.000 0.000 0.229 174 S C 1.799 176.468 174.600 0.116 0.000 1.050 174 S CA 2.472 60.724 58.200 0.087 0.000 1.100 174 S CB -0.586 62.664 63.200 0.084 0.000 0.984 174 S HN 0.571 nan 8.310 nan 0.000 0.434 175 F N 1.951 121.913 119.950 0.019 0.000 2.069 175 F HA -0.115 4.412 4.527 0.000 0.000 0.298 175 F C 1.969 177.797 175.800 0.047 0.000 1.113 175 F CA 1.416 59.433 58.000 0.028 0.000 1.214 175 F CB -0.507 38.507 39.000 0.022 0.000 0.978 175 F HN 0.101 nan 8.300 nan 0.000 0.474 176 L N -0.140 121.310 121.223 0.378 0.000 2.131 176 L HA -0.218 4.122 4.340 0.000 0.000 0.210 176 L C 2.389 179.361 176.870 0.170 0.000 1.092 176 L CA 1.634 56.646 54.840 0.286 0.000 0.759 176 L CB -0.634 41.532 42.059 0.178 0.000 0.903 176 L HN 0.260 nan 8.230 nan 0.000 0.435 177 E N -0.343 119.915 120.200 0.097 0.000 2.285 177 E HA -0.144 4.206 4.350 0.000 0.000 0.194 177 E C 2.265 178.889 176.600 0.039 0.000 0.997 177 E CA 0.460 56.902 56.400 0.070 0.000 0.845 177 E CB 0.277 30.006 29.700 0.049 0.000 0.782 177 E HN 0.388 nan 8.360 nan 0.000 0.491 178 R N 0.022 120.507 120.500 -0.025 0.000 2.066 178 R HA 0.006 4.347 4.340 0.000 0.000 0.224 178 R C 1.736 177.978 176.300 -0.096 0.000 1.122 178 R CA 0.857 56.905 56.100 -0.086 0.000 0.974 178 R CB 0.184 30.375 30.300 -0.181 0.000 0.871 178 R HN -0.004 nan 8.270 nan 0.000 0.435 179 E N -0.213 119.900 120.200 -0.145 0.000 2.474 179 E HA -0.031 4.319 4.350 0.000 0.000 0.194 179 E C -0.497 176.127 176.600 0.040 0.000 1.041 179 E CA 0.064 56.390 56.400 -0.123 0.000 0.874 179 E CB 0.125 29.648 29.700 -0.295 0.000 0.914 179 E HN 0.203 nan 8.360 nan 0.000 0.498 180 Y N 2.081 122.384 120.300 0.005 0.000 2.402 180 Y HA 0.132 4.682 4.550 0.000 0.000 0.333 180 Y C -0.171 175.750 175.900 0.035 0.000 1.076 180 Y CA -0.002 58.126 58.100 0.047 0.000 1.299 180 Y CB 0.439 38.936 38.460 0.062 0.000 1.197 180 Y HN -0.339 nan 8.280 nan 0.000 0.517 181 K N 5.764 125.707 120.400 -0.761 0.000 2.376 181 K HA 0.230 4.550 4.320 0.000 0.000 0.257 181 K C -0.789 175.319 176.600 -0.820 0.000 0.939 181 K CA -0.780 55.169 56.287 -0.563 0.000 0.809 181 K CB 1.657 34.000 32.500 -0.262 0.000 1.121 181 K HN 0.702 nan 8.250 nan 0.000 0.425 182 E N 1.987 121.935 120.200 -0.421 0.000 2.413 182 E HA -0.044 4.306 4.350 0.000 0.000 0.263 182 E C -0.137 176.412 176.600 -0.085 0.000 1.015 182 E CA 0.113 56.424 56.400 -0.147 0.000 0.916 182 E CB 0.238 29.964 29.700 0.043 0.000 0.947 182 E HN 0.483 nan 8.360 nan 0.000 0.440 183 N N 1.137 119.847 118.700 0.018 0.000 2.776 183 N HA -0.189 4.551 4.740 0.000 0.000 0.249 183 N C -0.764 174.784 175.510 0.064 0.000 1.111 183 N CA 0.560 53.647 53.050 0.062 0.000 0.711 183 N CB -1.285 37.225 38.487 0.038 0.000 1.065 183 N HN 0.419 nan 8.380 nan 0.000 0.556 184 L N 0.882 122.139 121.223 0.057 0.000 2.467 184 L HA 0.253 4.593 4.340 0.000 0.000 0.270 184 L C -1.359 175.570 176.870 0.100 0.000 1.205 184 L CA -1.134 53.732 54.840 0.043 0.000 0.828 184 L CB -0.035 42.023 42.059 -0.002 0.000 1.101 184 L HN -0.064 nan 8.230 nan 0.000 0.479 185 P HA 0.009 nan 4.420 nan 0.000 0.272 185 P C 0.268 177.448 177.300 -0.200 0.000 1.223 185 P CA -0.272 62.831 63.100 0.005 0.000 0.784 185 P CB 0.762 32.467 31.700 0.007 0.000 0.923 186 E N 2.170 122.132 120.200 -0.397 0.000 2.086 186 E HA -0.311 4.039 4.350 0.000 0.000 0.205 186 E C 1.785 178.162 176.600 -0.372 0.000 1.027 186 E CA 2.063 57.958 56.400 -0.842 0.000 0.830 186 E CB -0.137 29.274 29.700 -0.483 0.000 0.751 186 E HN 0.389 nan 8.360 nan 0.000 0.456 187 K N 0.220 120.571 120.400 -0.083 0.000 2.103 187 K HA -0.207 4.113 4.320 0.000 0.000 0.207 187 K C 1.945 178.628 176.600 0.138 0.000 1.048 187 K CA 1.888 58.260 56.287 0.141 0.000 0.930 187 K CB 0.033 32.611 32.500 0.130 0.000 0.716 187 K HN 0.143 nan 8.250 nan 0.000 0.444 188 E N -0.531 119.681 120.200 0.020 0.000 2.122 188 E HA -0.044 4.306 4.350 0.000 0.000 0.190 188 E C 1.833 178.438 176.600 0.008 0.000 0.977 188 E CA 0.713 57.133 56.400 0.032 0.000 0.820 188 E CB 0.021 29.728 29.700 0.011 0.000 0.770 188 E HN 0.429 nan 8.360 nan 0.000 0.462 189 A N 0.726 123.502 122.820 -0.073 0.000 1.851 189 A HA -0.191 4.130 4.320 0.000 0.000 0.216 189 A C 2.436 179.980 177.584 -0.067 0.000 1.195 189 A CA 1.518 53.522 52.037 -0.054 0.000 0.622 189 A CB -0.944 17.974 19.000 -0.137 0.000 0.831 189 A HN 0.143 nan 8.150 nan 0.000 0.444 190 V N -0.076 119.733 119.914 -0.175 0.000 2.453 190 V HA -0.272 3.848 4.120 0.000 0.000 0.252 190 V C 2.670 178.670 176.094 -0.157 0.000 1.068 190 V CA 2.529 64.659 62.300 -0.283 0.000 1.070 190 V CB -1.334 30.127 31.823 -0.603 0.000 0.664 190 V HN 0.643 nan 8.190 nan 0.000 0.461 191 T N 0.022 114.609 114.554 0.054 0.000 2.851 191 T HA -0.076 4.274 4.350 0.000 0.000 0.262 191 T C 1.865 176.623 174.700 0.097 0.000 1.043 191 T CA 1.401 63.604 62.100 0.173 0.000 1.140 191 T CB -0.242 68.760 68.868 0.224 0.000 0.872 191 T HN 0.331 nan 8.240 nan 0.000 0.446 192 L N 1.717 122.996 121.223 0.093 0.000 2.042 192 L HA 0.074 4.415 4.340 0.000 0.000 0.210 192 L C 2.459 179.369 176.870 0.068 0.000 1.076 192 L CA 2.095 57.019 54.840 0.140 0.000 0.749 192 L CB -1.221 40.938 42.059 0.166 0.000 0.893 192 L HN 0.273 nan 8.230 nan 0.000 0.432 193 G N -0.055 108.751 108.800 0.010 0.000 2.421 193 G HA2 -0.210 3.750 3.960 0.000 0.000 0.216 193 G HA3 -0.210 3.750 3.960 0.000 0.000 0.216 193 G C 1.542 176.370 174.900 -0.121 0.000 1.171 193 G CA 0.906 45.974 45.100 -0.054 0.000 0.775 193 G HN 0.377 nan 8.290 nan 0.000 0.543 194 I N 0.995 121.501 120.570 -0.107 0.000 2.208 194 I HA -0.138 4.032 4.170 0.000 0.000 0.245 194 I C 2.619 178.651 176.117 -0.142 0.000 1.097 194 I CA 1.263 62.504 61.300 -0.098 0.000 1.363 194 I CB -0.927 37.059 38.000 -0.023 0.000 1.051 194 I HN 0.224 nan 8.210 nan 0.000 0.413 195 K N 0.869 121.184 120.400 -0.141 0.000 1.987 195 K HA -0.206 4.114 4.320 0.000 0.000 0.216 195 K C 2.237 178.397 176.600 -0.733 0.000 1.051 195 K CA 1.957 58.084 56.287 -0.267 0.000 0.942 195 K CB -0.332 32.142 32.500 -0.043 0.000 0.722 195 K HN 0.302 nan 8.250 nan 0.000 0.444 196 A N 1.440 123.673 122.820 -0.978 0.000 1.903 196 A HA -0.221 4.099 4.320 0.000 0.000 0.219 196 A C 2.136 179.398 177.584 -0.536 0.000 1.191 196 A CA 1.685 53.049 52.037 -1.123 0.000 0.638 196 A CB -0.700 18.047 19.000 -0.422 0.000 0.823 196 A HN 0.313 nan 8.150 nan 0.000 0.451 197 L N -0.381 120.648 121.223 -0.323 0.000 2.046 197 L HA -0.124 4.216 4.340 0.000 0.000 0.208 197 L C 2.254 179.019 176.870 -0.175 0.000 1.077 197 L CA 2.261 56.983 54.840 -0.196 0.000 0.747 197 L CB -0.428 41.545 42.059 -0.143 0.000 0.896 197 L HN 0.333 nan 8.230 nan 0.000 0.432 198 K N -0.657 119.628 120.400 -0.191 0.000 2.147 198 K HA -0.116 4.204 4.320 0.000 0.000 0.205 198 K C 1.981 178.509 176.600 -0.119 0.000 1.049 198 K CA 1.425 57.635 56.287 -0.129 0.000 0.936 198 K CB -0.267 32.172 32.500 -0.100 0.000 0.722 198 K HN 0.576 nan 8.250 nan 0.000 0.446 199 S N 0.259 115.843 115.700 -0.193 0.000 2.607 199 S HA -0.034 4.436 4.470 0.000 0.000 0.224 199 S C 1.436 176.014 174.600 -0.038 0.000 0.969 199 S CA 0.807 58.953 58.200 -0.089 0.000 0.927 199 S CB -0.038 63.122 63.200 -0.067 0.000 0.772 199 S HN 0.206 nan 8.310 nan 0.000 0.533 200 S N -0.093 115.569 115.700 -0.063 0.000 2.568 200 S HA 0.391 4.861 4.470 0.000 0.000 0.232 200 S C 0.130 174.715 174.600 -0.026 0.000 0.975 200 S CA -0.570 57.610 58.200 -0.034 0.000 0.949 200 S CB -0.102 63.070 63.200 -0.047 0.000 0.829 200 S HN 0.356 nan 8.310 nan 0.000 0.479 201 L N 2.356 123.563 121.223 -0.026 0.000 2.935 201 L HA 0.502 4.842 4.340 0.000 0.000 0.243 201 L C -0.403 176.460 176.870 -0.012 0.000 1.313 201 L CA -0.089 54.737 54.840 -0.023 0.000 0.969 201 L CB -0.362 41.678 42.059 -0.033 0.000 1.320 201 L HN 0.176 nan 8.230 nan 0.000 0.511 202 E N 1.729 121.926 120.200 -0.006 0.000 1.072 202 E HA -0.244 4.106 4.350 0.000 0.000 0.370 202 E C 0.060 176.660 176.600 0.000 0.000 0.616 202 E CA 1.085 57.484 56.400 -0.001 0.000 1.392 202 E CB 0.178 29.877 29.700 -0.002 0.000 0.261 202 E HN 0.544 nan 8.360 nan 0.000 0.369 203 E N 3.452 123.655 120.200 0.005 0.000 2.892 203 E HA -0.171 4.179 4.350 0.000 0.000 0.273 203 E C 1.267 177.869 176.600 0.003 0.000 0.921 203 E CA 1.119 57.523 56.400 0.006 0.000 0.968 203 E CB 0.101 29.806 29.700 0.008 0.000 0.941 203 E HN 0.971 nan 8.360 nan 0.000 0.492 204 G N 2.814 111.616 108.800 0.003 0.000 2.328 204 G HA2 -0.420 3.540 3.960 0.000 0.000 0.256 204 G HA3 -0.420 3.540 3.960 0.000 0.000 0.256 204 G C 0.241 175.141 174.900 0.000 0.000 1.014 204 G CA 0.679 45.780 45.100 0.002 0.000 0.620 204 G HN 0.762 nan 8.290 nan 0.000 0.530 205 E N 1.235 121.434 120.200 -0.002 0.000 2.290 205 E HA 0.426 4.776 4.350 0.000 0.000 0.277 205 E C 0.020 176.616 176.600 -0.006 0.000 1.035 205 E CA -0.263 56.134 56.400 -0.005 0.000 0.873 205 E CB 0.310 30.006 29.700 -0.007 0.000 1.029 205 E HN 0.460 nan 8.360 nan 0.000 0.419 206 E N 3.725 123.921 120.200 -0.006 0.000 2.214 206 E HA 0.188 4.538 4.350 0.000 0.000 0.274 206 E C -1.013 175.582 176.600 -0.009 0.000 0.977 206 E CA -1.005 55.392 56.400 -0.005 0.000 0.827 206 E CB 1.094 30.793 29.700 -0.002 0.000 1.130 206 E HN 0.375 nan 8.360 nan 0.000 0.394 207 L N 4.310 125.527 121.223 -0.010 0.000 2.385 207 L HA 0.181 4.521 4.340 0.000 0.000 0.281 207 L C -0.182 176.684 176.870 -0.007 0.000 1.106 207 L CA 0.410 55.242 54.840 -0.014 0.000 0.856 207 L CB 0.044 42.091 42.059 -0.021 0.000 1.186 207 L HN 0.396 nan 8.230 nan 0.000 0.453 208 K N 3.485 123.880 120.400 -0.009 0.000 2.180 208 K HA 0.451 4.771 4.320 0.000 0.000 0.251 208 K C 0.116 176.714 176.600 -0.003 0.000 1.014 208 K CA -0.108 56.177 56.287 -0.004 0.000 0.913 208 K CB 0.598 33.094 32.500 -0.006 0.000 1.008 208 K HN 0.767 nan 8.250 nan 0.000 0.490 209 A N 4.290 127.113 122.820 0.006 0.000 2.513 209 A HA 0.102 4.422 4.320 0.000 0.000 0.274 209 A C -1.958 175.623 177.584 -0.005 0.000 1.115 209 A CA -0.940 51.104 52.037 0.012 0.000 0.792 209 A CB -0.817 18.199 19.000 0.026 0.000 1.053 209 A HN 0.397 nan 8.150 nan 0.000 0.515 210 P HA 0.108 nan 4.420 nan 0.000 0.272 210 P C -0.223 177.050 177.300 -0.045 0.000 1.240 210 P CA -0.323 62.751 63.100 -0.044 0.000 0.791 210 P CB 0.645 32.304 31.700 -0.069 0.000 0.978 211 E N 0.503 120.669 120.200 -0.058 0.000 2.313 211 E HA 0.376 4.727 4.350 0.000 0.000 0.276 211 E C -0.626 175.908 176.600 -0.111 0.000 1.031 211 E CA -0.343 56.020 56.400 -0.061 0.000 0.857 211 E CB 0.182 29.847 29.700 -0.058 0.000 1.040 211 E HN 0.303 nan 8.360 nan 0.000 0.408 212 I N 2.697 123.185 120.570 -0.136 0.000 2.582 212 I HA 0.632 4.802 4.170 0.000 0.000 0.292 212 I C -0.769 175.208 176.117 -0.233 0.000 1.066 212 I CA -0.921 60.204 61.300 -0.292 0.000 1.053 212 I CB 2.080 39.723 38.000 -0.596 0.000 1.241 212 I HN 0.533 nan 8.210 nan 0.000 0.421 213 A N 3.707 126.416 122.820 -0.186 0.000 2.486 213 A HA 0.883 5.204 4.320 0.000 0.000 0.300 213 A C -0.785 176.889 177.584 0.151 0.000 1.048 213 A CA -0.496 51.571 52.037 0.051 0.000 0.696 213 A CB 1.994 21.049 19.000 0.091 0.000 1.278 213 A HN 0.743 nan 8.150 nan 0.000 0.405 214 S N 0.894 116.766 115.700 0.288 0.000 2.595 214 S HA 0.860 5.330 4.470 0.000 0.000 0.281 214 S C -0.864 173.731 174.600 -0.007 0.000 1.117 214 S CA -0.584 57.754 58.200 0.230 0.000 0.873 214 S CB 1.539 64.928 63.200 0.315 0.000 1.108 214 S HN 1.506 nan 8.310 nan 0.000 0.477 215 I N 1.776 122.215 120.570 -0.219 0.000 2.656 215 I HA 0.643 4.813 4.170 0.000 0.000 0.292 215 I C -0.946 175.081 176.117 -0.150 0.000 1.144 215 I CA -0.270 60.829 61.300 -0.336 0.000 1.038 215 I CB 2.302 39.794 38.000 -0.847 0.000 1.244 215 I HN 1.092 nan 8.210 nan 0.000 0.420 216 T N 3.384 117.908 114.554 -0.051 0.000 2.924 216 T HA 0.587 4.938 4.350 0.000 0.000 0.291 216 T C -0.285 174.397 174.700 -0.031 0.000 1.045 216 T CA -0.732 61.343 62.100 -0.042 0.000 1.015 216 T CB 1.672 70.586 68.868 0.077 0.000 1.103 216 T HN 0.295 nan 8.240 nan 0.000 0.496 217 V N 2.102 121.989 119.914 -0.044 0.000 2.720 217 V HA 0.376 4.496 4.120 0.000 0.000 0.307 217 V C 1.906 177.998 176.094 -0.002 0.000 1.071 217 V CA 1.468 63.749 62.300 -0.031 0.000 1.199 217 V CB -0.112 31.688 31.823 -0.038 0.000 0.900 217 V HN 1.547 nan 8.190 nan 0.000 0.494 218 G N 3.473 112.273 108.800 -0.001 0.000 2.179 218 G HA2 -0.230 3.730 3.960 0.000 0.000 0.260 218 G HA3 -0.230 3.730 3.960 0.000 0.000 0.260 218 G C 0.202 175.146 174.900 0.074 0.000 0.977 218 G CA 0.302 45.414 45.100 0.020 0.000 0.641 218 G HN 0.656 nan 8.290 nan 0.000 0.533 219 N N -0.318 118.440 118.700 0.097 0.000 2.619 219 N HA 0.562 5.302 4.740 0.000 0.000 0.294 219 N C -0.107 175.534 175.510 0.219 0.000 1.279 219 N CA -0.556 52.573 53.050 0.130 0.000 0.867 219 N CB 0.996 39.527 38.487 0.073 0.000 1.329 219 N HN 0.256 nan 8.380 nan 0.000 0.557 220 K N -0.053 120.411 120.400 0.107 0.000 2.139 220 K HA 0.318 4.638 4.320 0.000 0.000 0.243 220 K C -0.577 176.017 176.600 -0.011 0.000 0.983 220 K CA -0.550 55.712 56.287 -0.041 0.000 0.890 220 K CB 0.848 33.272 32.500 -0.126 0.000 1.090 220 K HN 0.377 nan 8.250 nan 0.000 0.445 221 Y N 1.675 121.951 120.300 -0.039 0.000 2.683 221 Y HA -0.101 4.449 4.550 0.000 0.000 0.340 221 Y C 0.731 176.652 175.900 0.036 0.000 1.245 221 Y CA 0.613 58.725 58.100 0.020 0.000 1.485 221 Y CB 0.536 38.995 38.460 -0.002 0.000 1.328 221 Y HN 0.464 nan 8.280 nan 0.000 0.603 222 R N 2.901 123.576 120.500 0.291 0.000 2.686 222 R HA 0.668 5.008 4.340 0.000 0.000 0.286 222 R C -2.075 174.410 176.300 0.308 0.000 0.969 222 R CA -0.982 55.263 56.100 0.241 0.000 0.898 222 R CB 1.228 31.632 30.300 0.173 0.000 1.183 222 R HN 0.482 nan 8.270 nan 0.000 0.456 223 I N 3.473 124.175 120.570 0.220 0.000 2.312 223 I HA 0.196 4.366 4.170 0.000 0.000 0.290 223 I C -0.585 175.693 176.117 0.267 0.000 1.008 223 I CA -0.670 60.751 61.300 0.201 0.000 1.226 223 I CB 0.636 38.692 38.000 0.093 0.000 1.371 223 I HN 0.463 nan 8.210 nan 0.000 0.468 224 Y N 4.774 125.096 120.300 0.036 0.000 2.677 224 Y HA 0.066 4.616 4.550 0.000 0.000 0.335 224 Y C 0.871 176.786 175.900 0.024 0.000 1.162 224 Y CA -0.971 57.147 58.100 0.030 0.000 1.483 224 Y CB -0.537 37.927 38.460 0.007 0.000 1.209 224 Y HN 0.645 nan 8.280 nan 0.000 0.528 225 D N 0.678 121.161 120.400 0.138 0.000 2.384 225 D HA 0.023 4.664 4.640 0.000 0.000 0.244 225 D C 1.249 177.605 176.300 0.094 0.000 1.251 225 D CA -0.388 53.665 54.000 0.089 0.000 0.961 225 D CB 0.647 41.476 40.800 0.049 0.000 1.116 225 D HN 0.420 nan 8.370 nan 0.000 0.484 226 Q N -0.297 119.542 119.800 0.065 0.000 2.082 226 Q HA -0.334 4.006 4.340 0.000 0.000 0.211 226 Q C 1.887 177.928 176.000 0.070 0.000 1.002 226 Q CA 2.872 58.711 55.803 0.059 0.000 0.868 226 Q CB -0.370 28.391 28.738 0.038 0.000 0.931 226 Q HN 0.784 nan 8.270 nan 0.000 0.414 227 E N -0.689 119.546 120.200 0.058 0.000 2.112 227 E HA -0.163 4.187 4.350 0.000 0.000 0.190 227 E C 1.679 178.327 176.600 0.081 0.000 0.979 227 E CA 1.231 57.663 56.400 0.054 0.000 0.814 227 E CB -0.356 29.361 29.700 0.029 0.000 0.762 227 E HN 0.555 nan 8.360 nan 0.000 0.460 228 E N 1.227 121.485 120.200 0.095 0.000 2.110 228 E HA -0.148 4.202 4.350 0.000 0.000 0.193 228 E C 2.270 179.078 176.600 0.345 0.000 0.988 228 E CA 1.411 57.902 56.400 0.151 0.000 0.804 228 E CB -0.123 29.603 29.700 0.044 0.000 0.745 228 E HN 0.162 nan 8.360 nan 0.000 0.458 229 V N 1.736 121.824 119.914 0.289 0.000 2.427 229 V HA -0.234 3.886 4.120 0.000 0.000 0.248 229 V C 2.126 178.375 176.094 0.259 0.000 1.051 229 V CA 1.726 64.193 62.300 0.277 0.000 1.048 229 V CB -0.420 31.487 31.823 0.141 0.000 0.666 229 V HN 0.178 nan 8.190 nan 0.000 0.456 230 K N 0.170 120.671 120.400 0.169 0.000 2.097 230 K HA -0.151 4.169 4.320 0.000 0.000 0.205 230 K C 2.251 178.911 176.600 0.100 0.000 1.050 230 K CA 0.848 57.203 56.287 0.114 0.000 0.938 230 K CB -0.233 32.307 32.500 0.066 0.000 0.718 230 K HN 0.201 nan 8.250 nan 0.000 0.442 231 K N 0.563 121.017 120.400 0.090 0.000 2.362 231 K HA -0.164 4.156 4.320 0.000 0.000 0.202 231 K C 0.947 177.445 176.600 -0.171 0.000 1.045 231 K CA 1.427 57.684 56.287 -0.049 0.000 0.936 231 K CB 0.004 32.449 32.500 -0.093 0.000 0.747 231 K HN 0.127 nan 8.250 nan 0.000 0.467 232 F N -0.150 119.818 119.950 0.029 0.000 2.720 232 F HA 0.230 4.757 4.527 0.000 0.000 0.301 232 F C 1.055 176.861 175.800 0.011 0.000 1.103 232 F CA -0.410 57.605 58.000 0.025 0.000 1.291 232 F CB 0.355 39.379 39.000 0.040 0.000 1.086 232 F HN -0.196 nan 8.300 nan 0.000 0.592 233 L N 0.000 121.317 121.223 0.157 0.000 2.949 233 L HA 0.000 4.340 4.340 0.000 0.000 0.249 233 L CA 0.000 54.894 54.840 0.090 0.000 0.813 233 L CB 0.000 42.102 42.059 0.071 0.000 0.961 233 L HN 0.000 nan 8.230 nan 0.000 0.502