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 1ig1_1_A DATA FIRST_RESID 2 DATA SEQUENCE TVFRQENVDD YYDTGEELGS GQFAVVKKCR EKSTGLQYAA KFIKKRRTKS DATA SEQUENCE SRRGVSREDI EREVSILKEI QHPNVITLHE VYENKTDVIL ILELVAGGEL DATA SEQUENCE FDFLAEKESL TEEEATEFLK QILNGVYYLH SLQIAHFDLK PENIMLLDRN DATA SEQUENCE VPKPRIKIID FGLAHKIDFG NEFKNIFGTP EFVAPEIVNY EPLGLEADMW DATA SEQUENCE SIGVITYILL SGASPFLGDT KQETLANVSA VNYEFEDEYF SNTSALAKDF DATA SEQUENCE IRRLLVKDPK KRMTIQDSLQ HPWIKPXXXX XXXXXXXXXP QFE 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.255 174.700 -0.742 0.000 1.109 2 T CA 0.000 61.874 62.100 -0.376 0.000 1.349 2 T CB 0.000 68.697 68.868 -0.286 0.000 0.612 3 V N 0.753 120.321 119.914 -0.576 0.000 2.539 3 V HA 0.943 5.062 4.120 -0.003 0.000 0.292 3 V C -0.812 174.909 176.094 -0.623 0.000 1.045 3 V CA -0.492 61.450 62.300 -0.597 0.000 0.945 3 V CB 0.434 32.095 31.823 -0.270 0.000 0.993 3 V HN 0.647 nan 8.190 nan 0.000 0.464 4 F N 1.567 121.473 119.950 -0.073 0.000 2.518 4 F HA 0.673 5.198 4.527 -0.003 0.000 0.338 4 F C 0.965 176.684 175.800 -0.136 0.000 1.065 4 F CA -1.397 56.533 58.000 -0.117 0.000 1.012 4 F CB 0.813 39.749 39.000 -0.107 0.000 1.297 4 F HN 0.440 nan 8.300 nan 0.000 0.489 5 R N 0.750 121.232 120.500 -0.030 0.000 2.502 5 R HA 0.023 4.361 4.340 -0.003 0.000 0.292 5 R C 0.035 176.344 176.300 0.014 0.000 0.998 5 R CA 0.299 56.298 56.100 -0.169 0.000 1.056 5 R CB 0.067 29.990 30.300 -0.628 0.000 0.939 5 R HN 0.697 nan 8.270 nan 0.000 0.411 6 Q N 1.389 121.228 119.800 0.066 0.000 2.198 6 Q HA 0.050 4.388 4.340 -0.003 0.000 0.209 6 Q C -0.407 175.702 176.000 0.182 0.000 0.848 6 Q CA 0.044 55.925 55.803 0.131 0.000 0.974 6 Q CB 0.743 29.530 28.738 0.082 0.000 1.115 6 Q HN 0.552 nan 8.270 nan 0.000 0.494 7 E N 1.115 121.462 120.200 0.245 0.000 2.374 7 E HA 0.045 4.393 4.350 -0.003 0.000 0.260 7 E C -0.205 176.603 176.600 0.347 0.000 1.101 7 E CA -0.422 56.159 56.400 0.303 0.000 0.907 7 E CB 0.519 30.473 29.700 0.423 0.000 1.014 7 E HN 0.054 nan 8.360 nan 0.000 0.427 8 N N 1.824 120.674 118.700 0.250 0.000 2.440 8 N HA -0.087 4.652 4.740 -0.003 0.000 0.265 8 N C 0.712 176.326 175.510 0.172 0.000 1.239 8 N CA 0.170 53.327 53.050 0.178 0.000 0.909 8 N CB 1.337 39.891 38.487 0.112 0.000 1.066 8 N HN 0.329 nan 8.380 nan 0.000 0.474 9 V N 3.916 123.851 119.914 0.034 0.000 2.469 9 V HA -0.202 3.916 4.120 -0.003 0.000 0.251 9 V C 1.247 177.368 176.094 0.045 0.000 1.064 9 V CA 1.857 64.028 62.300 -0.215 0.000 1.066 9 V CB -0.256 31.350 31.823 -0.362 0.000 0.667 9 V HN 0.643 nan 8.190 nan 0.000 0.461 10 D N -0.135 120.309 120.400 0.075 0.000 2.350 10 D HA -0.117 4.521 4.640 -0.003 0.000 0.216 10 D C 1.502 177.820 176.300 0.029 0.000 0.968 10 D CA 1.134 55.181 54.000 0.079 0.000 0.894 10 D CB -0.151 40.687 40.800 0.063 0.000 0.909 10 D HN 0.554 nan 8.370 nan 0.000 0.520 11 D N -0.787 119.605 120.400 -0.014 0.000 2.347 11 D HA -0.048 4.590 4.640 -0.003 0.000 0.213 11 D C 0.970 177.000 176.300 -0.450 0.000 0.985 11 D CA 0.498 54.362 54.000 -0.228 0.000 0.879 11 D CB 0.194 40.804 40.800 -0.316 0.000 0.919 11 D HN 0.380 nan 8.370 nan 0.000 0.526 12 Y N -1.787 118.516 120.300 0.005 0.000 2.432 12 Y HA 0.204 4.752 4.550 -0.004 0.000 0.252 12 Y C -0.140 175.561 175.900 -0.331 0.000 1.097 12 Y CA -0.250 57.778 58.100 -0.121 0.000 1.250 12 Y CB 0.720 39.139 38.460 -0.069 0.000 1.245 12 Y HN -0.197 nan 8.280 nan 0.000 0.522 13 Y N -0.179 120.169 120.300 0.081 0.000 2.553 13 Y HA 0.447 4.995 4.550 -0.003 0.000 0.347 13 Y C -0.767 175.162 175.900 0.049 0.000 1.019 13 Y CA -1.661 56.480 58.100 0.068 0.000 1.032 13 Y CB 1.585 40.066 38.460 0.034 0.000 1.284 13 Y HN -0.218 nan 8.280 nan 0.000 0.466 14 D N 1.222 121.757 120.400 0.226 0.000 2.375 14 D HA 0.316 4.954 4.640 -0.003 0.000 0.247 14 D C -0.549 175.849 176.300 0.162 0.000 1.061 14 D CA -0.252 53.835 54.000 0.145 0.000 0.834 14 D CB 2.054 42.910 40.800 0.092 0.000 1.247 14 D HN 0.601 nan 8.370 nan 0.000 0.489 15 T N -1.009 113.625 114.554 0.135 0.000 2.934 15 T HA 0.766 5.114 4.350 -0.003 0.000 0.283 15 T C 0.545 175.297 174.700 0.086 0.000 1.005 15 T CA -0.597 61.581 62.100 0.129 0.000 1.041 15 T CB 2.202 71.154 68.868 0.140 0.000 1.042 15 T HN 0.354 nan 8.240 nan 0.000 0.505 16 G N 0.051 108.899 108.800 0.080 0.000 3.354 16 G HA2 0.421 4.379 3.960 -0.003 0.000 0.174 16 G HA3 0.421 4.379 3.960 -0.003 0.000 0.174 16 G C -0.484 174.443 174.900 0.045 0.000 1.140 16 G CA -0.667 44.466 45.100 0.055 0.000 0.897 16 G HN 1.001 nan 8.290 nan 0.000 0.685 17 E N 0.838 121.063 120.200 0.042 0.000 2.481 17 E HA 0.035 4.383 4.350 -0.003 0.000 0.263 17 E C -0.275 176.351 176.600 0.043 0.000 0.992 17 E CA 0.140 56.562 56.400 0.037 0.000 0.938 17 E CB 0.495 30.216 29.700 0.036 0.000 0.933 17 E HN 0.337 nan 8.360 nan 0.000 0.453 18 E N 4.044 124.264 120.200 0.033 0.000 2.259 18 E HA 0.061 4.409 4.350 -0.003 0.000 0.281 18 E C 0.484 177.110 176.600 0.044 0.000 1.037 18 E CA -0.245 56.177 56.400 0.037 0.000 0.854 18 E CB 0.694 30.405 29.700 0.018 0.000 1.051 18 E HN 0.646 nan 8.360 nan 0.000 0.409 19 L N 3.374 124.632 121.223 0.057 0.000 2.249 19 L HA 0.327 4.666 4.340 -0.003 0.000 0.207 19 L C 1.109 178.010 176.870 0.052 0.000 1.090 19 L CA 0.588 55.463 54.840 0.057 0.000 0.802 19 L CB 0.195 42.294 42.059 0.066 0.000 0.947 19 L HN 0.644 nan 8.230 nan 0.000 0.453 20 G N -1.722 107.109 108.800 0.051 0.000 2.506 20 G HA2 0.450 4.408 3.960 -0.003 0.000 0.292 20 G HA3 0.450 4.408 3.960 -0.003 0.000 0.292 20 G C -1.848 173.074 174.900 0.037 0.000 1.425 20 G CA -0.191 44.933 45.100 0.039 0.000 0.788 20 G HN -0.181 nan 8.290 nan 0.000 0.490 21 S N -1.982 113.730 115.700 0.020 0.000 2.607 21 S HA 0.911 5.379 4.470 -0.003 0.000 0.273 21 S C -0.058 174.541 174.600 -0.002 0.000 1.148 21 S CA 0.349 58.558 58.200 0.015 0.000 0.833 21 S CB 1.656 64.856 63.200 0.000 0.000 1.130 21 S HN 1.960 nan 8.310 nan 0.000 0.470 22 G N 0.424 109.223 108.800 -0.003 0.000 2.766 22 G HA2 0.402 4.360 3.960 -0.003 0.000 0.288 22 G HA3 0.402 4.360 3.960 -0.003 0.000 0.288 22 G C -0.009 174.838 174.900 -0.088 0.000 1.408 22 G CA -0.322 44.761 45.100 -0.028 0.000 0.852 22 G HN 0.688 nan 8.290 nan 0.000 0.487 23 Q N -1.339 118.350 119.800 -0.184 0.000 2.124 23 Q HA -0.029 4.310 4.340 -0.003 0.000 0.202 23 Q C 0.633 176.276 176.000 -0.595 0.000 0.977 23 Q CA 1.788 57.322 55.803 -0.449 0.000 0.850 23 Q CB -0.122 28.221 28.738 -0.659 0.000 0.901 23 Q HN 0.419 nan 8.270 nan 0.000 0.429 24 F N -1.199 118.771 119.950 0.033 0.000 2.772 24 F HA 0.513 5.038 4.527 -0.003 0.000 0.316 24 F C -0.069 175.762 175.800 0.053 0.000 1.114 24 F CA -0.167 57.857 58.000 0.040 0.000 1.191 24 F CB 1.155 40.180 39.000 0.041 0.000 1.065 24 F HN -0.013 nan 8.300 nan 0.000 0.534 25 A N 0.020 122.938 122.820 0.164 0.000 2.572 25 A HA 0.811 5.129 4.320 -0.003 0.000 0.295 25 A C -1.798 175.852 177.584 0.110 0.000 1.072 25 A CA -0.804 51.324 52.037 0.152 0.000 0.691 25 A CB 1.860 20.948 19.000 0.147 0.000 1.291 25 A HN -0.051 nan 8.150 nan 0.000 0.404 26 V N 1.614 121.615 119.914 0.145 0.000 2.709 26 V HA 0.711 4.829 4.120 -0.003 0.000 0.308 26 V C -1.341 174.873 176.094 0.201 0.000 1.062 26 V CA -0.436 61.931 62.300 0.113 0.000 0.901 26 V CB 1.948 33.792 31.823 0.035 0.000 1.003 26 V HN 0.947 nan 8.190 nan 0.000 0.425 27 V N 6.849 126.853 119.914 0.149 0.000 2.495 27 V HA 0.624 4.742 4.120 -0.003 0.000 0.298 27 V C -0.242 175.944 176.094 0.153 0.000 1.031 27 V CA -0.740 61.663 62.300 0.172 0.000 0.871 27 V CB 1.761 33.651 31.823 0.112 0.000 0.988 27 V HN 0.906 nan 8.190 nan 0.000 0.432 28 K N 3.189 123.713 120.400 0.207 0.000 2.427 28 K HA 0.536 4.854 4.320 -0.003 0.000 0.252 28 K C -0.815 175.872 176.600 0.145 0.000 0.931 28 K CA -0.975 55.409 56.287 0.161 0.000 0.793 28 K CB 2.844 35.447 32.500 0.173 0.000 1.211 28 K HN 0.500 nan 8.250 nan 0.000 0.426 29 K N 1.461 121.925 120.400 0.106 0.000 2.382 29 K HA 0.150 4.468 4.320 -0.003 0.000 0.275 29 K C -0.045 176.627 176.600 0.122 0.000 1.009 29 K CA -0.112 56.233 56.287 0.098 0.000 0.970 29 K CB 0.262 32.804 32.500 0.070 0.000 0.934 29 K HN 0.757 nan 8.250 nan 0.000 0.479 30 C N 0.714 120.102 119.300 0.145 0.000 3.291 30 C HA 0.718 5.176 4.460 -0.003 0.000 0.316 30 C C -1.143 173.995 174.990 0.248 0.000 1.391 30 C CA -1.273 57.864 59.018 0.198 0.000 1.394 30 C CB 1.686 29.546 27.740 0.200 0.000 1.744 30 C HN 0.996 nan 8.230 nan 0.000 0.461 31 R N 0.990 121.663 120.500 0.287 0.000 2.502 31 R HA 0.474 4.812 4.340 -0.003 0.000 0.300 31 R C -0.754 175.702 176.300 0.260 0.000 0.984 31 R CA -0.021 56.222 56.100 0.239 0.000 0.882 31 R CB 1.434 31.804 30.300 0.117 0.000 1.180 31 R HN 0.980 nan 8.270 nan 0.000 0.444 32 E N 3.282 123.625 120.200 0.238 0.000 2.344 32 E HA 0.018 4.367 4.350 -0.003 0.000 0.270 32 E C 0.173 176.727 176.600 -0.077 0.000 1.021 32 E CA 0.023 56.325 56.400 -0.163 0.000 0.887 32 E CB 1.020 30.690 29.700 -0.050 0.000 0.997 32 E HN 0.528 nan 8.360 nan 0.000 0.429 33 K N 1.711 122.033 120.400 -0.129 0.000 2.097 33 K HA -0.132 4.186 4.320 -0.003 0.000 0.206 33 K C 1.992 178.581 176.600 -0.019 0.000 1.049 33 K CA 1.547 57.805 56.287 -0.048 0.000 0.933 33 K CB 0.001 32.467 32.500 -0.057 0.000 0.717 33 K HN 0.544 nan 8.250 nan 0.000 0.442 34 S N 0.064 115.757 115.700 -0.010 0.000 2.453 34 S HA -0.088 4.380 4.470 -0.003 0.000 0.231 34 S C 1.862 176.481 174.600 0.031 0.000 1.005 34 S CA 1.382 59.596 58.200 0.023 0.000 0.949 34 S CB -0.227 63.003 63.200 0.050 0.000 0.774 34 S HN 0.405 nan 8.310 nan 0.000 0.510 35 T N -4.548 110.028 114.554 0.038 0.000 2.958 35 T HA 0.541 4.889 4.350 -0.003 0.000 0.256 35 T C 1.611 176.329 174.700 0.030 0.000 0.983 35 T CA 0.680 62.808 62.100 0.047 0.000 0.924 35 T CB 0.014 68.933 68.868 0.084 0.000 1.136 35 T HN 1.128 nan 8.240 nan 0.000 0.506 36 G N 1.818 110.635 108.800 0.028 0.000 2.184 36 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.264 36 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.264 36 G C -0.006 174.893 174.900 -0.001 0.000 0.975 36 G CA 0.390 45.499 45.100 0.016 0.000 0.642 36 G HN 0.664 nan 8.290 nan 0.000 0.536 37 L N 0.244 121.466 121.223 -0.001 0.000 2.417 37 L HA 0.445 4.783 4.340 -0.003 0.000 0.268 37 L C 0.940 177.687 176.870 -0.204 0.000 1.158 37 L CA -0.335 54.431 54.840 -0.124 0.000 0.819 37 L CB 0.799 42.763 42.059 -0.157 0.000 1.112 37 L HN 0.247 nan 8.230 nan 0.000 0.458 38 Q N 1.384 120.957 119.800 -0.378 0.000 2.235 38 Q HA 0.540 4.878 4.340 -0.003 0.000 0.256 38 Q C -1.585 174.022 176.000 -0.654 0.000 0.951 38 Q CA -0.400 55.220 55.803 -0.305 0.000 0.890 38 Q CB 1.993 30.645 28.738 -0.143 0.000 1.279 38 Q HN 0.338 nan 8.270 nan 0.000 0.444 39 Y N -0.757 119.571 120.300 0.047 0.000 2.715 39 Y HA 0.674 5.223 4.550 -0.003 0.000 0.331 39 Y C -0.842 175.070 175.900 0.020 0.000 1.197 39 Y CA -1.269 56.843 58.100 0.021 0.000 1.079 39 Y CB 1.633 40.109 38.460 0.028 0.000 1.298 39 Y HN 0.602 nan 8.280 nan 0.000 0.477 40 A N 0.731 123.669 122.820 0.196 0.000 2.285 40 A HA 0.793 5.111 4.320 -0.003 0.000 0.310 40 A C -0.999 176.616 177.584 0.052 0.000 1.266 40 A CA -0.491 51.612 52.037 0.110 0.000 0.832 40 A CB -0.069 18.987 19.000 0.094 0.000 1.163 40 A HN 0.809 nan 8.150 nan 0.000 0.499 41 A N 3.020 125.852 122.820 0.020 0.000 2.279 41 A HA 0.538 4.856 4.320 -0.003 0.000 0.306 41 A C 0.190 177.726 177.584 -0.080 0.000 1.300 41 A CA -0.413 51.537 52.037 -0.144 0.000 0.925 41 A CB 0.074 18.932 19.000 -0.237 0.000 1.152 41 A HN 0.740 nan 8.150 nan 0.000 0.544 42 K N 3.471 123.786 120.400 -0.143 0.000 2.264 42 K HA 0.436 4.754 4.320 -0.003 0.000 0.277 42 K C -1.586 174.951 176.600 -0.106 0.000 1.067 42 K CA -0.272 56.004 56.287 -0.017 0.000 0.900 42 K CB 0.205 32.706 32.500 0.002 0.000 1.124 42 K HN 0.505 nan 8.250 nan 0.000 0.469 43 F N 5.772 125.725 119.950 0.004 0.000 2.390 43 F HA 0.339 4.864 4.527 -0.003 0.000 0.361 43 F C 0.259 176.080 175.800 0.034 0.000 1.124 43 F CA -0.567 57.440 58.000 0.011 0.000 1.149 43 F CB 0.588 39.596 39.000 0.014 0.000 1.160 43 F HN 0.262 nan 8.300 nan 0.000 0.501 44 I N 3.682 124.345 120.570 0.154 0.000 2.354 44 I HA 0.251 4.419 4.170 -0.003 0.000 0.292 44 I C -0.042 176.155 176.117 0.133 0.000 0.989 44 I CA -1.197 60.184 61.300 0.136 0.000 1.188 44 I CB 1.478 39.523 38.000 0.076 0.000 1.342 44 I HN 0.327 nan 8.210 nan 0.000 0.457 45 K N 6.655 127.146 120.400 0.151 0.000 2.379 45 K HA 0.200 4.519 4.320 -0.003 0.000 0.284 45 K C -0.456 176.168 176.600 0.040 0.000 1.044 45 K CA 0.081 56.438 56.287 0.117 0.000 0.974 45 K CB 0.466 33.064 32.500 0.162 0.000 0.962 45 K HN 0.367 nan 8.250 nan 0.000 0.474 46 K N 3.285 123.706 120.400 0.036 0.000 2.126 46 K HA 0.263 4.581 4.320 -0.003 0.000 0.257 46 K C -0.050 176.533 176.600 -0.029 0.000 1.007 46 K CA -0.634 55.655 56.287 0.003 0.000 0.928 46 K CB 0.848 33.367 32.500 0.032 0.000 1.013 46 K HN 0.469 nan 8.250 nan 0.000 0.473 47 R N 1.387 121.855 120.500 -0.054 0.000 2.438 47 R HA 0.044 4.382 4.340 -0.003 0.000 0.287 47 R C 1.164 177.449 176.300 -0.024 0.000 1.077 47 R CA -0.043 56.020 56.100 -0.061 0.000 1.034 47 R CB 0.674 30.928 30.300 -0.077 0.000 0.993 47 R HN 0.675 nan 8.270 nan 0.000 0.459 48 R N -0.255 120.236 120.500 -0.015 0.000 2.246 48 R HA 0.023 4.361 4.340 -0.003 0.000 0.199 48 R C 0.462 176.758 176.300 -0.006 0.000 0.984 48 R CA 0.634 56.733 56.100 -0.002 0.000 1.015 48 R CB 0.179 30.482 30.300 0.006 0.000 0.930 48 R HN 0.625 nan 8.270 nan 0.000 0.475 49 T N -3.594 110.953 114.554 -0.013 0.000 2.816 49 T HA 0.364 4.712 4.350 -0.003 0.000 0.299 49 T C 0.141 174.830 174.700 -0.019 0.000 1.230 49 T CA -1.158 60.934 62.100 -0.012 0.000 1.007 49 T CB 2.252 71.115 68.868 -0.009 0.000 1.289 49 T HN -0.046 nan 8.240 nan 0.000 0.508 50 K N 0.818 121.208 120.400 -0.017 0.000 2.057 50 K HA 0.009 4.327 4.320 -0.003 0.000 0.207 50 K C 1.072 177.659 176.600 -0.022 0.000 1.049 50 K CA 1.504 57.779 56.287 -0.019 0.000 0.931 50 K CB -0.169 32.321 32.500 -0.016 0.000 0.714 50 K HN 0.743 nan 8.250 nan 0.000 0.440 51 S N 0.800 116.489 115.700 -0.019 0.000 3.158 51 S HA 0.323 4.791 4.470 -0.003 0.000 0.215 51 S C -0.468 174.121 174.600 -0.018 0.000 1.359 51 S CA -0.759 57.430 58.200 -0.019 0.000 0.974 51 S CB 0.895 64.085 63.200 -0.016 0.000 1.336 51 S HN 0.066 nan 8.310 nan 0.000 0.488 52 S N 1.406 117.092 115.700 -0.024 0.000 2.564 52 S HA 0.525 4.993 4.470 -0.003 0.000 0.274 52 S C 0.523 175.105 174.600 -0.030 0.000 1.124 52 S CA -0.904 57.283 58.200 -0.022 0.000 0.869 52 S CB 1.372 64.556 63.200 -0.025 0.000 1.105 52 S HN 0.650 nan 8.310 nan 0.000 0.472 53 R N 1.004 121.501 120.500 -0.005 0.000 2.175 53 R HA 0.249 4.588 4.340 -0.003 0.000 0.202 53 R C 0.302 176.605 176.300 0.006 0.000 1.018 53 R CA 0.093 56.205 56.100 0.020 0.000 1.029 53 R CB 0.045 30.389 30.300 0.073 0.000 0.959 53 R HN 0.451 nan 8.270 nan 0.000 0.480 54 R N 1.240 121.759 120.500 0.031 0.000 2.590 54 R HA 0.250 4.588 4.340 -0.003 0.000 0.274 54 R C 0.448 176.613 176.300 -0.225 0.000 1.061 54 R CA 0.690 56.832 56.100 0.069 0.000 1.081 54 R CB 0.565 30.931 30.300 0.111 0.000 0.984 54 R HN 0.313 nan 8.270 nan 0.000 0.448 55 G N 0.597 109.090 108.800 -0.511 0.000 2.796 55 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.571 55 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.571 55 G C -0.898 173.516 174.900 -0.809 0.000 1.370 55 G CA -0.788 43.989 45.100 -0.539 0.000 0.856 55 G HN 0.460 nan 8.290 nan 0.000 0.538 56 V N 0.835 120.500 119.914 -0.415 0.000 2.513 56 V HA 0.676 4.794 4.120 -0.003 0.000 0.299 56 V C 1.121 177.133 176.094 -0.136 0.000 1.035 56 V CA 0.072 62.206 62.300 -0.276 0.000 0.889 56 V CB 1.435 33.185 31.823 -0.122 0.000 0.988 56 V HN 1.783 nan 8.190 nan 0.000 0.440 57 S N 3.997 119.635 115.700 -0.103 0.000 2.568 57 S HA 0.133 4.601 4.470 -0.003 0.000 0.282 57 S C 1.091 175.681 174.600 -0.016 0.000 1.338 57 S CA -0.072 58.097 58.200 -0.052 0.000 1.045 57 S CB 0.849 64.027 63.200 -0.036 0.000 0.873 57 S HN 0.722 nan 8.310 nan 0.000 0.516 58 R N 1.392 121.891 120.500 -0.002 0.000 2.103 58 R HA -0.164 4.174 4.340 -0.003 0.000 0.242 58 R C 2.254 178.572 176.300 0.030 0.000 1.142 58 R CA 2.307 58.421 56.100 0.023 0.000 0.960 58 R CB -0.778 29.527 30.300 0.010 0.000 0.858 58 R HN 0.949 nan 8.270 nan 0.000 0.439 59 E N -0.347 119.861 120.200 0.014 0.000 2.085 59 E HA -0.215 4.133 4.350 -0.003 0.000 0.194 59 E C 0.991 177.602 176.600 0.017 0.000 0.994 59 E CA 1.748 58.158 56.400 0.016 0.000 0.801 59 E CB -0.076 29.633 29.700 0.014 0.000 0.743 59 E HN 0.395 nan 8.360 nan 0.000 0.453 60 D N 0.156 120.565 120.400 0.015 0.000 2.178 60 D HA -0.101 4.537 4.640 -0.003 0.000 0.202 60 D C 2.008 178.318 176.300 0.017 0.000 0.974 60 D CA 0.767 54.776 54.000 0.013 0.000 0.841 60 D CB -0.084 40.729 40.800 0.022 0.000 0.953 60 D HN 0.328 nan 8.370 nan 0.000 0.478 61 I N 1.028 121.618 120.570 0.032 0.000 2.233 61 I HA -0.185 3.983 4.170 -0.003 0.000 0.243 61 I C 2.151 178.308 176.117 0.066 0.000 1.093 61 I CA 0.982 62.309 61.300 0.045 0.000 1.380 61 I CB -0.201 37.841 38.000 0.069 0.000 1.067 61 I HN -0.068 nan 8.210 nan 0.000 0.413 62 E N 0.539 120.802 120.200 0.106 0.000 2.153 62 E HA -0.246 4.102 4.350 -0.003 0.000 0.194 62 E C 2.227 178.864 176.600 0.061 0.000 0.988 62 E CA 0.757 57.242 56.400 0.141 0.000 0.811 62 E CB -0.148 29.620 29.700 0.113 0.000 0.746 62 E HN 0.378 nan 8.360 nan 0.000 0.466 63 R N 1.378 121.886 120.500 0.013 0.000 2.066 63 R HA -0.175 4.163 4.340 -0.003 0.000 0.232 63 R C 2.233 178.515 176.300 -0.030 0.000 1.131 63 R CA 1.592 57.671 56.100 -0.036 0.000 0.955 63 R CB -0.031 30.199 30.300 -0.116 0.000 0.851 63 R HN 0.123 nan 8.270 nan 0.000 0.432 64 E N -0.191 120.002 120.200 -0.012 0.000 2.077 64 E HA -0.162 4.186 4.350 -0.003 0.000 0.193 64 E C 1.861 178.449 176.600 -0.020 0.000 0.989 64 E CA 1.543 57.950 56.400 0.012 0.000 0.800 64 E CB 0.127 29.846 29.700 0.032 0.000 0.746 64 E HN 0.222 nan 8.360 nan 0.000 0.452 65 V N 0.465 120.359 119.914 -0.034 0.000 2.295 65 V HA -0.244 3.874 4.120 -0.003 0.000 0.246 65 V C 2.476 178.546 176.094 -0.041 0.000 1.049 65 V CA 1.873 64.131 62.300 -0.071 0.000 1.024 65 V CB -0.586 31.180 31.823 -0.095 0.000 0.648 65 V HN 0.309 nan 8.190 nan 0.000 0.447 66 S N -0.363 115.335 115.700 -0.003 0.000 2.368 66 S HA -0.159 4.309 4.470 -0.003 0.000 0.225 66 S C 1.963 176.541 174.600 -0.037 0.000 1.030 66 S CA 1.462 59.659 58.200 -0.005 0.000 0.999 66 S CB -0.234 62.971 63.200 0.008 0.000 0.844 66 S HN 0.392 nan 8.310 nan 0.000 0.459 67 I N 1.503 122.043 120.570 -0.050 0.000 2.202 67 I HA -0.089 4.079 4.170 -0.003 0.000 0.242 67 I C 2.334 178.350 176.117 -0.168 0.000 1.091 67 I CA 1.103 62.356 61.300 -0.078 0.000 1.368 67 I CB -1.457 36.523 38.000 -0.034 0.000 1.058 67 I HN 0.348 nan 8.210 nan 0.000 0.410 68 L N 0.412 121.509 121.223 -0.210 0.000 2.079 68 L HA -0.231 4.108 4.340 -0.003 0.000 0.210 68 L C 2.519 179.296 176.870 -0.155 0.000 1.081 68 L CA 1.424 56.102 54.840 -0.271 0.000 0.752 68 L CB -0.499 41.436 42.059 -0.205 0.000 0.896 68 L HN 0.217 nan 8.230 nan 0.000 0.433 69 K N -0.308 120.033 120.400 -0.099 0.000 2.209 69 K HA -0.230 4.088 4.320 -0.003 0.000 0.204 69 K C 1.929 178.506 176.600 -0.038 0.000 1.048 69 K CA 1.294 57.545 56.287 -0.060 0.000 0.940 69 K CB -0.017 32.459 32.500 -0.040 0.000 0.729 69 K HN 0.356 nan 8.250 nan 0.000 0.451 70 E N 1.361 121.537 120.200 -0.041 0.000 2.299 70 E HA -0.045 4.303 4.350 -0.003 0.000 0.193 70 E C 0.450 177.076 176.600 0.043 0.000 0.998 70 E CA 0.008 56.403 56.400 -0.009 0.000 0.851 70 E CB 0.153 29.839 29.700 -0.024 0.000 0.795 70 E HN 0.311 nan 8.360 nan 0.000 0.492 71 I N -0.198 120.390 120.570 0.031 0.000 2.440 71 I HA 0.439 4.607 4.170 -0.003 0.000 0.294 71 I C -0.689 175.480 176.117 0.087 0.000 0.995 71 I CA -0.908 60.490 61.300 0.164 0.000 1.306 71 I CB 1.499 39.572 38.000 0.121 0.000 1.407 71 I HN -0.171 nan 8.210 nan 0.000 0.501 72 Q N 5.362 125.213 119.800 0.086 0.000 2.567 72 Q HA 0.427 4.765 4.340 -0.003 0.000 0.233 72 Q C -1.759 174.086 176.000 -0.259 0.000 0.833 72 Q CA -0.347 55.428 55.803 -0.048 0.000 0.844 72 Q CB 0.628 29.373 28.738 0.012 0.000 1.423 72 Q HN 0.884 nan 8.270 nan 0.000 0.442 73 H N 3.485 122.304 119.070 -0.419 0.000 3.079 73 H HA 0.309 4.864 4.556 -0.002 0.000 0.356 73 H C -2.419 172.768 175.328 -0.234 0.000 1.221 73 H CA -1.595 54.150 56.048 -0.506 0.000 1.185 73 H CB 2.215 31.334 29.762 -1.071 0.000 1.882 73 H HN 0.355 nan 8.280 nan 0.000 0.543 74 P HA -0.064 nan 4.420 nan 0.000 0.217 74 P C 0.107 177.436 177.300 0.048 0.000 1.148 74 P CA 1.521 64.516 63.100 -0.174 0.000 0.828 74 P CB 0.249 31.793 31.700 -0.260 0.000 0.783 75 N N -1.125 117.763 118.700 0.314 0.000 2.251 75 N HA 0.143 4.881 4.740 -0.003 0.000 0.217 75 N C -0.388 175.228 175.510 0.175 0.000 1.124 75 N CA -0.272 52.911 53.050 0.222 0.000 0.843 75 N CB 0.408 39.026 38.487 0.218 0.000 1.024 75 N HN 0.056 nan 8.380 nan 0.000 0.501 76 V N -2.671 117.344 119.914 0.167 0.000 3.007 76 V HA 0.496 4.614 4.120 -0.003 0.000 0.311 76 V C -0.229 175.948 176.094 0.138 0.000 1.120 76 V CA -1.222 61.194 62.300 0.194 0.000 0.980 76 V CB 1.994 33.942 31.823 0.209 0.000 1.033 76 V HN -0.108 nan 8.190 nan 0.000 0.429 77 I N 3.484 124.169 120.570 0.192 0.000 2.779 77 I HA 0.489 4.657 4.170 -0.003 0.000 0.285 77 I C 0.551 176.691 176.117 0.038 0.000 1.134 77 I CA 0.952 62.329 61.300 0.127 0.000 1.398 77 I CB 1.834 39.947 38.000 0.187 0.000 1.404 77 I HN 1.191 nan 8.210 nan 0.000 0.587 78 T N 5.208 119.786 114.554 0.040 0.000 2.912 78 T HA 0.507 4.855 4.350 -0.003 0.000 0.288 78 T C -0.547 174.171 174.700 0.030 0.000 1.030 78 T CA -0.876 61.233 62.100 0.014 0.000 1.020 78 T CB 2.018 70.908 68.868 0.037 0.000 1.056 78 T HN 0.418 nan 8.240 nan 0.000 0.480 79 L N 2.007 123.227 121.223 -0.004 0.000 2.275 79 L HA 0.374 4.712 4.340 -0.003 0.000 0.288 79 L C 1.101 177.989 176.870 0.030 0.000 1.046 79 L CA -0.217 54.615 54.840 -0.013 0.000 0.805 79 L CB 0.530 42.544 42.059 -0.075 0.000 1.193 79 L HN 0.935 nan 8.230 nan 0.000 0.426 80 H N 3.799 122.807 119.070 -0.104 0.000 2.361 80 H HA 0.305 4.859 4.556 -0.003 0.000 0.308 80 H C -0.330 174.905 175.328 -0.155 0.000 1.053 80 H CA 0.538 56.496 56.048 -0.150 0.000 1.377 80 H CB 0.855 30.389 29.762 -0.379 0.000 1.434 80 H HN 0.680 nan 8.280 nan 0.000 0.548 81 E N -0.004 120.054 120.200 -0.236 0.000 2.445 81 E HA 0.390 4.738 4.350 -0.003 0.000 0.279 81 E C -1.602 174.866 176.600 -0.221 0.000 1.018 81 E CA -0.806 55.431 56.400 -0.271 0.000 0.816 81 E CB 3.363 32.936 29.700 -0.211 0.000 1.356 81 E HN -0.054 nan 8.360 nan 0.000 0.462 82 V N 1.759 121.497 119.914 -0.294 0.000 2.569 82 V HA 0.417 4.535 4.120 -0.003 0.000 0.301 82 V C -1.498 174.404 176.094 -0.320 0.000 1.044 82 V CA -0.757 61.334 62.300 -0.349 0.000 0.874 82 V CB 0.886 32.317 31.823 -0.654 0.000 1.002 82 V HN 0.557 nan 8.190 nan 0.000 0.424 83 Y N 2.322 122.489 120.300 -0.221 0.000 2.621 83 Y HA 0.813 5.360 4.550 -0.004 0.000 0.334 83 Y C 0.324 176.202 175.900 -0.036 0.000 1.074 83 Y CA -0.901 57.152 58.100 -0.079 0.000 1.149 83 Y CB 2.037 40.448 38.460 -0.081 0.000 1.302 83 Y HN 0.788 nan 8.280 nan 0.000 0.501 84 E N 0.267 120.605 120.200 0.230 0.000 2.401 84 E HA 0.535 4.883 4.350 -0.003 0.000 0.280 84 E C -1.986 174.715 176.600 0.168 0.000 1.039 84 E CA -1.056 55.456 56.400 0.187 0.000 0.814 84 E CB 2.152 32.008 29.700 0.261 0.000 1.275 84 E HN 0.647 nan 8.360 nan 0.000 0.448 85 N N 0.416 119.200 118.700 0.140 0.000 3.316 85 N HA 0.296 5.034 4.740 -0.003 0.000 0.300 85 N C 0.156 175.723 175.510 0.095 0.000 1.567 85 N CA -0.886 52.235 53.050 0.117 0.000 0.821 85 N CB 0.285 38.844 38.487 0.121 0.000 1.748 85 N HN 0.320 nan 8.380 nan 0.000 0.603 86 K N -0.571 119.875 120.400 0.077 0.000 2.113 86 K HA -0.097 4.221 4.320 -0.003 0.000 0.208 86 K C 1.305 177.943 176.600 0.063 0.000 1.047 86 K CA 2.374 58.697 56.287 0.061 0.000 0.928 86 K CB -0.731 31.799 32.500 0.050 0.000 0.716 86 K HN 0.882 nan 8.250 nan 0.000 0.446 87 T N -2.503 112.097 114.554 0.076 0.000 3.023 87 T HA 0.085 4.433 4.350 -0.003 0.000 0.249 87 T C 0.451 175.208 174.700 0.095 0.000 1.050 87 T CA -0.117 62.029 62.100 0.076 0.000 1.088 87 T CB 0.502 69.414 68.868 0.073 0.000 0.946 87 T HN -0.109 nan 8.240 nan 0.000 0.480 88 D N 0.310 120.782 120.400 0.120 0.000 2.552 88 D HA 0.578 5.216 4.640 -0.003 0.000 0.239 88 D C -1.389 174.979 176.300 0.113 0.000 1.139 88 D CA -0.488 53.594 54.000 0.137 0.000 0.914 88 D CB 2.907 43.841 40.800 0.224 0.000 1.461 88 D HN 0.023 nan 8.370 nan 0.000 0.462 89 V N 1.427 121.385 119.914 0.074 0.000 2.459 89 V HA 0.411 4.529 4.120 -0.003 0.000 0.295 89 V C -0.386 175.657 176.094 -0.086 0.000 1.029 89 V CA -0.655 61.654 62.300 0.015 0.000 0.874 89 V CB 1.517 33.337 31.823 -0.004 0.000 0.985 89 V HN 0.331 nan 8.190 nan 0.000 0.438 90 I N 5.809 126.278 120.570 -0.168 0.000 2.354 90 I HA 0.389 4.557 4.170 -0.003 0.000 0.286 90 I C -0.221 175.702 176.117 -0.324 0.000 1.007 90 I CA -0.014 61.065 61.300 -0.368 0.000 1.167 90 I CB 1.319 38.994 38.000 -0.542 0.000 1.320 90 I HN 0.329 nan 8.210 nan 0.000 0.458 91 L N 6.184 127.222 121.223 -0.309 0.000 2.265 91 L HA 0.441 4.779 4.340 -0.003 0.000 0.288 91 L C -0.324 176.405 176.870 -0.234 0.000 1.058 91 L CA -0.620 54.070 54.840 -0.250 0.000 0.809 91 L CB 0.732 42.683 42.059 -0.180 0.000 1.179 91 L HN 0.376 nan 8.230 nan 0.000 0.429 92 I N 5.669 126.108 120.570 -0.218 0.000 2.281 92 I HA 0.284 4.452 4.170 -0.003 0.000 0.293 92 I C 0.242 176.312 176.117 -0.078 0.000 1.085 92 I CA -0.006 61.164 61.300 -0.217 0.000 1.257 92 I CB 0.458 38.274 38.000 -0.307 0.000 1.430 92 I HN 0.471 nan 8.210 nan 0.000 0.489 93 L N 4.569 125.797 121.223 0.008 0.000 2.352 93 L HA 0.441 4.779 4.340 -0.003 0.000 0.269 93 L C 0.822 177.821 176.870 0.215 0.000 1.034 93 L CA -0.900 53.992 54.840 0.087 0.000 0.806 93 L CB 1.210 43.309 42.059 0.068 0.000 1.244 93 L HN 0.515 nan 8.230 nan 0.000 0.447 94 E N 1.459 121.775 120.200 0.194 0.000 2.452 94 E HA 0.052 4.400 4.350 -0.003 0.000 0.261 94 E C -0.937 175.732 176.600 0.116 0.000 0.987 94 E CA -0.613 55.898 56.400 0.186 0.000 0.926 94 E CB 0.971 30.739 29.700 0.113 0.000 0.934 94 E HN 0.338 nan 8.360 nan 0.000 0.452 95 L N 5.301 126.555 121.223 0.053 0.000 2.349 95 L HA 0.231 4.569 4.340 -0.003 0.000 0.275 95 L C -1.149 175.732 176.870 0.018 0.000 1.115 95 L CA -0.212 54.643 54.840 0.026 0.000 0.820 95 L CB 1.402 43.442 42.059 -0.031 0.000 1.135 95 L HN 0.368 nan 8.230 nan 0.000 0.445 96 V N 6.085 126.020 119.914 0.036 0.000 2.325 96 V HA 0.486 4.604 4.120 -0.003 0.000 0.280 96 V C 0.727 176.841 176.094 0.034 0.000 1.016 96 V CA 0.019 62.339 62.300 0.034 0.000 0.818 96 V CB 0.824 32.676 31.823 0.048 0.000 1.019 96 V HN 0.949 nan 8.190 nan 0.000 0.434 97 A N 3.065 125.900 122.820 0.024 0.000 2.337 97 A HA 0.435 4.754 4.320 -0.003 0.000 0.227 97 A C 1.756 179.364 177.584 0.039 0.000 1.259 97 A CA 0.663 52.718 52.037 0.028 0.000 0.870 97 A CB 0.021 19.030 19.000 0.015 0.000 0.927 97 A HN 0.913 nan 8.150 nan 0.000 0.497 98 G N -0.766 108.061 108.800 0.044 0.000 3.189 98 G HA2 0.462 4.420 3.960 -0.003 0.000 0.225 98 G HA3 0.462 4.420 3.960 -0.003 0.000 0.225 98 G C 0.852 175.801 174.900 0.081 0.000 1.159 98 G CA 0.517 45.654 45.100 0.061 0.000 0.763 98 G HN 1.474 nan 8.290 nan 0.000 0.549 99 G N -0.036 108.808 108.800 0.073 0.000 2.829 99 G HA2 -0.183 3.775 3.960 -0.003 0.000 0.628 99 G HA3 -0.183 3.775 3.960 -0.003 0.000 0.628 99 G C -0.371 174.580 174.900 0.085 0.000 1.412 99 G CA -0.624 44.528 45.100 0.087 0.000 0.864 99 G HN 0.428 nan 8.290 nan 0.000 0.544 100 E N -0.521 119.742 120.200 0.105 0.000 2.383 100 E HA 0.298 4.646 4.350 -0.003 0.000 0.264 100 E C 1.507 178.171 176.600 0.106 0.000 1.050 100 E CA -0.371 56.092 56.400 0.105 0.000 0.896 100 E CB 1.206 31.001 29.700 0.158 0.000 0.982 100 E HN 0.573 nan 8.360 nan 0.000 0.424 101 L N 4.004 125.243 121.223 0.027 0.000 2.131 101 L HA -0.155 4.183 4.340 -0.003 0.000 0.210 101 L C 1.687 178.588 176.870 0.053 0.000 1.092 101 L CA 1.570 56.368 54.840 -0.071 0.000 0.759 101 L CB -0.476 41.449 42.059 -0.223 0.000 0.903 101 L HN 0.688 nan 8.230 nan 0.000 0.435 102 F N 0.570 120.507 119.950 -0.022 0.000 2.095 102 F HA -0.268 4.257 4.527 -0.004 0.000 0.298 102 F C 2.147 177.972 175.800 0.041 0.000 1.104 102 F CA 2.241 60.247 58.000 0.010 0.000 1.232 102 F CB -0.357 38.645 39.000 0.004 0.000 0.987 102 F HN 0.232 nan 8.300 nan 0.000 0.475 103 D N -0.485 119.980 120.400 0.109 0.000 2.183 103 D HA -0.172 4.466 4.640 -0.003 0.000 0.203 103 D C 2.110 178.404 176.300 -0.009 0.000 0.969 103 D CA 1.060 55.068 54.000 0.014 0.000 0.842 103 D CB -0.585 40.298 40.800 0.139 0.000 0.957 103 D HN 0.381 nan 8.370 nan 0.000 0.484 104 F N 1.658 121.561 119.950 -0.080 0.000 2.102 104 F HA -0.112 4.413 4.527 -0.003 0.000 0.298 104 F C 2.160 177.899 175.800 -0.101 0.000 1.105 104 F CA 1.069 59.032 58.000 -0.061 0.000 1.239 104 F CB -0.185 38.791 39.000 -0.040 0.000 0.991 104 F HN -0.161 nan 8.300 nan 0.000 0.474 105 L N -0.149 121.099 121.223 0.042 0.000 2.141 105 L HA -0.162 4.176 4.340 -0.003 0.000 0.209 105 L C 2.745 179.490 176.870 -0.208 0.000 1.094 105 L CA 1.000 55.796 54.840 -0.074 0.000 0.763 105 L CB -1.166 40.846 42.059 -0.079 0.000 0.908 105 L HN 0.236 nan 8.230 nan 0.000 0.437 106 A N -0.064 122.577 122.820 -0.298 0.000 2.019 106 A HA -0.180 4.138 4.320 -0.003 0.000 0.219 106 A C 2.085 179.543 177.584 -0.209 0.000 1.164 106 A CA 1.436 53.295 52.037 -0.297 0.000 0.644 106 A CB -0.284 18.491 19.000 -0.375 0.000 0.805 106 A HN 0.486 nan 8.150 nan 0.000 0.449 107 E N -0.850 119.214 120.200 -0.226 0.000 2.400 107 E HA 0.018 4.366 4.350 -0.003 0.000 0.195 107 E C 1.247 177.702 176.600 -0.242 0.000 1.012 107 E CA 0.467 56.738 56.400 -0.215 0.000 0.875 107 E CB 0.129 29.695 29.700 -0.222 0.000 0.859 107 E HN 0.533 nan 8.360 nan 0.000 0.498 108 K N -0.251 119.980 120.400 -0.283 0.000 2.373 108 K HA 0.089 4.407 4.320 -0.003 0.000 0.200 108 K C 1.144 177.657 176.600 -0.144 0.000 1.054 108 K CA 0.818 56.964 56.287 -0.236 0.000 1.065 108 K CB 0.883 33.191 32.500 -0.320 0.000 0.886 108 K HN 0.103 nan 8.250 nan 0.000 0.546 109 E N 0.784 120.900 120.200 -0.140 0.000 4.052 109 E HA -0.287 4.061 4.350 -0.003 0.000 0.197 109 E C 0.410 176.949 176.600 -0.102 0.000 1.231 109 E CA 1.945 58.275 56.400 -0.117 0.000 2.254 109 E CB -1.535 nan 29.700 nan 0.000 1.844 109 E HN 0.251 nan 8.360 nan 0.000 0.340 110 S N -0.046 115.605 115.700 -0.082 0.000 2.536 110 S HA 0.732 5.200 4.470 -0.003 0.000 0.287 110 S C -0.434 174.156 174.600 -0.016 0.000 1.101 110 S CA -0.120 58.040 58.200 -0.066 0.000 0.950 110 S CB 0.891 64.030 63.200 -0.102 0.000 1.056 110 S HN 0.841 nan 8.310 nan 0.000 0.481 111 L N 2.377 123.615 121.223 0.024 0.000 2.331 111 L HA 0.618 4.956 4.340 -0.003 0.000 0.268 111 L C 0.800 177.699 176.870 0.049 0.000 1.015 111 L CA -1.043 53.842 54.840 0.075 0.000 0.807 111 L CB 1.638 43.798 42.059 0.168 0.000 1.293 111 L HN 0.728 nan 8.230 nan 0.000 0.451 112 T N -3.822 110.764 114.554 0.053 0.000 2.847 112 T HA 0.189 4.537 4.350 -0.003 0.000 0.279 112 T C 0.744 175.484 174.700 0.068 0.000 0.984 112 T CA -0.675 61.450 62.100 0.041 0.000 0.988 112 T CB 1.094 69.975 68.868 0.021 0.000 1.040 112 T HN 0.636 nan 8.240 nan 0.000 0.528 113 E N 0.196 120.450 120.200 0.090 0.000 2.204 113 E HA -0.145 4.203 4.350 -0.003 0.000 0.195 113 E C 2.025 178.627 176.600 0.003 0.000 0.990 113 E CA 0.896 57.391 56.400 0.157 0.000 0.821 113 E CB 0.070 29.933 29.700 0.271 0.000 0.750 113 E HN 0.621 nan 8.360 nan 0.000 0.477 114 E N 1.097 121.277 120.200 -0.033 0.000 2.047 114 E HA -0.162 4.186 4.350 -0.003 0.000 0.191 114 E C 1.932 178.463 176.600 -0.115 0.000 0.987 114 E CA 0.889 57.226 56.400 -0.105 0.000 0.799 114 E CB -0.104 29.549 29.700 -0.079 0.000 0.752 114 E HN 0.401 nan 8.360 nan 0.000 0.449 115 E N 0.955 121.122 120.200 -0.055 0.000 2.110 115 E HA -0.124 4.224 4.350 -0.003 0.000 0.193 115 E C 2.062 178.667 176.600 0.009 0.000 0.988 115 E CA 0.935 57.300 56.400 -0.058 0.000 0.804 115 E CB -0.096 29.632 29.700 0.046 0.000 0.745 115 E HN 0.178 nan 8.360 nan 0.000 0.458 116 A N 1.385 124.255 122.820 0.082 0.000 1.877 116 A HA -0.196 4.122 4.320 -0.003 0.000 0.216 116 A C 2.502 180.096 177.584 0.017 0.000 1.186 116 A CA 2.211 54.341 52.037 0.155 0.000 0.620 116 A CB -1.152 17.968 19.000 0.201 0.000 0.822 116 A HN 0.399 nan 8.150 nan 0.000 0.443 117 T N -2.683 111.745 114.554 -0.210 0.000 2.915 117 T HA -0.087 4.261 4.350 -0.003 0.000 0.269 117 T C 1.558 176.103 174.700 -0.258 0.000 1.071 117 T CA 1.329 63.178 62.100 -0.418 0.000 1.132 117 T CB -0.219 68.210 68.868 -0.732 0.000 0.878 117 T HN 0.379 nan 8.240 nan 0.000 0.479 118 E N 0.712 120.779 120.200 -0.222 0.000 2.077 118 E HA 0.012 4.360 4.350 -0.003 0.000 0.193 118 E C 1.753 178.232 176.600 -0.201 0.000 0.989 118 E CA 0.981 57.230 56.400 -0.251 0.000 0.800 118 E CB -0.428 29.060 29.700 -0.354 0.000 0.746 118 E HN 0.672 nan 8.360 nan 0.000 0.452 119 F N 0.273 120.156 119.950 -0.110 0.000 2.128 119 F HA -0.149 4.376 4.527 -0.003 0.000 0.295 119 F C 2.410 178.168 175.800 -0.071 0.000 1.100 119 F CA 0.227 58.172 58.000 -0.093 0.000 1.260 119 F CB -0.061 38.892 39.000 -0.077 0.000 1.009 119 F HN 0.043 nan 8.300 nan 0.000 0.476 120 L N 0.834 122.136 121.223 0.131 0.000 2.042 120 L HA -0.232 4.106 4.340 -0.003 0.000 0.210 120 L C 2.155 179.031 176.870 0.010 0.000 1.076 120 L CA 1.966 56.841 54.840 0.058 0.000 0.749 120 L CB -0.928 41.127 42.059 -0.006 0.000 0.893 120 L HN 0.167 nan 8.230 nan 0.000 0.432 121 K N -0.784 119.580 120.400 -0.061 0.000 2.103 121 K HA -0.215 4.103 4.320 -0.003 0.000 0.207 121 K C 1.993 178.591 176.600 -0.003 0.000 1.048 121 K CA 1.410 57.661 56.287 -0.059 0.000 0.930 121 K CB -0.036 32.398 32.500 -0.111 0.000 0.716 121 K HN 0.511 nan 8.250 nan 0.000 0.444 122 Q N 0.394 120.203 119.800 0.015 0.000 2.083 122 Q HA -0.072 4.266 4.340 -0.003 0.000 0.198 122 Q C 2.185 178.222 176.000 0.062 0.000 0.969 122 Q CA 1.067 56.898 55.803 0.047 0.000 0.838 122 Q CB -0.081 28.688 28.738 0.052 0.000 0.900 122 Q HN 0.317 nan 8.270 nan 0.000 0.436 123 I N 0.833 121.438 120.570 0.060 0.000 2.179 123 I HA -0.305 3.863 4.170 -0.003 0.000 0.242 123 I C 2.174 178.311 176.117 0.033 0.000 1.088 123 I CA 1.169 62.492 61.300 0.039 0.000 1.357 123 I CB -0.267 37.757 38.000 0.040 0.000 1.051 123 I HN 0.195 nan 8.210 nan 0.000 0.409 124 L N 0.361 121.615 121.223 0.051 0.000 2.046 124 L HA -0.225 4.113 4.340 -0.003 0.000 0.208 124 L C 2.307 179.214 176.870 0.063 0.000 1.077 124 L CA 1.219 56.093 54.840 0.057 0.000 0.747 124 L CB -0.844 41.260 42.059 0.076 0.000 0.896 124 L HN 0.333 nan 8.230 nan 0.000 0.432 125 N N 0.511 119.252 118.700 0.068 0.000 2.120 125 N HA -0.132 4.606 4.740 -0.003 0.000 0.188 125 N C 1.872 177.400 175.510 0.029 0.000 1.024 125 N CA 1.580 54.698 53.050 0.114 0.000 0.852 125 N CB -0.608 37.975 38.487 0.160 0.000 1.003 125 N HN 0.366 nan 8.380 nan 0.000 0.424 126 G N 0.653 109.444 108.800 -0.015 0.000 2.402 126 G HA2 -0.150 3.808 3.960 -0.003 0.000 0.216 126 G HA3 -0.150 3.808 3.960 -0.003 0.000 0.216 126 G C 1.668 176.550 174.900 -0.031 0.000 1.162 126 G CA 0.654 45.690 45.100 -0.107 0.000 0.777 126 G HN 0.205 nan 8.290 nan 0.000 0.539 127 V N -0.170 119.724 119.914 -0.035 0.000 2.515 127 V HA -0.141 3.977 4.120 -0.003 0.000 0.250 127 V C 2.252 178.254 176.094 -0.155 0.000 1.058 127 V CA 1.423 63.634 62.300 -0.149 0.000 1.064 127 V CB -0.636 31.037 31.823 -0.249 0.000 0.675 127 V HN 0.464 nan 8.190 nan 0.000 0.461 128 Y N 0.207 120.428 120.300 -0.132 0.000 2.181 128 Y HA -0.306 4.242 4.550 -0.004 0.000 0.288 128 Y C 2.439 178.340 175.900 0.001 0.000 1.146 128 Y CA 1.780 59.852 58.100 -0.048 0.000 1.164 128 Y CB -0.611 37.855 38.460 0.009 0.000 0.982 128 Y HN 0.378 nan 8.280 nan 0.000 0.515 129 Y N 0.124 120.326 120.300 -0.163 0.000 2.114 129 Y HA -0.272 4.277 4.550 -0.002 0.000 0.284 129 Y C 2.165 177.986 175.900 -0.133 0.000 1.143 129 Y CA 2.159 60.124 58.100 -0.225 0.000 1.135 129 Y CB -0.696 37.520 38.460 -0.407 0.000 0.980 129 Y HN 0.136 nan 8.280 nan 0.000 0.499 130 L N -0.851 120.352 121.223 -0.034 0.000 1.989 130 L HA -0.292 4.046 4.340 -0.003 0.000 0.211 130 L C 2.475 179.361 176.870 0.027 0.000 1.071 130 L CA 1.723 56.569 54.840 0.010 0.000 0.749 130 L CB -0.921 41.267 42.059 0.216 0.000 0.890 130 L HN 0.279 nan 8.230 nan 0.000 0.431 131 H N -0.659 118.341 119.070 -0.116 0.000 2.421 131 H HA -0.099 4.455 4.556 -0.003 0.000 0.298 131 H C 2.590 177.800 175.328 -0.196 0.000 1.087 131 H CA 1.131 57.109 56.048 -0.118 0.000 1.330 131 H CB -0.328 29.405 29.762 -0.048 0.000 1.388 131 H HN 0.195 nan 8.280 nan 0.000 0.526 132 S N -0.126 115.452 115.700 -0.203 0.000 2.399 132 S HA -0.045 4.423 4.470 -0.003 0.000 0.231 132 S C 1.826 176.279 174.600 -0.244 0.000 1.022 132 S CA 0.703 58.720 58.200 -0.305 0.000 0.983 132 S CB -0.066 62.844 63.200 -0.483 0.000 0.803 132 S HN 0.313 nan 8.310 nan 0.000 0.480 133 L N 1.171 122.232 121.223 -0.270 0.000 2.629 133 L HA 0.197 4.535 4.340 -0.003 0.000 0.230 133 L C 0.165 176.953 176.870 -0.136 0.000 1.151 133 L CA -0.013 54.693 54.840 -0.223 0.000 0.924 133 L CB -0.129 41.751 42.059 -0.298 0.000 1.137 133 L HN 0.130 nan 8.230 nan 0.000 0.457 134 Q N 0.257 119.987 119.800 -0.118 0.000 2.487 134 Q HA -0.171 4.167 4.340 -0.003 0.000 0.279 134 Q C -0.369 175.583 176.000 -0.080 0.000 1.228 134 Q CA 1.028 56.770 55.803 -0.102 0.000 0.873 134 Q CB -1.927 26.760 28.738 -0.086 0.000 1.260 134 Q HN 0.495 nan 8.270 nan 0.000 0.471 135 I N 0.449 120.987 120.570 -0.054 0.000 2.330 135 I HA 0.500 4.668 4.170 -0.003 0.000 0.289 135 I C 0.556 176.660 176.117 -0.021 0.000 1.001 135 I CA -0.519 60.777 61.300 -0.007 0.000 1.193 135 I CB 1.651 39.684 38.000 0.056 0.000 1.345 135 I HN 0.158 nan 8.210 nan 0.000 0.461 136 A N 5.245 127.950 122.820 -0.192 0.000 2.301 136 A HA 0.252 4.570 4.320 -0.003 0.000 0.298 136 A C 0.780 178.145 177.584 -0.365 0.000 1.185 136 A CA -0.331 51.420 52.037 -0.475 0.000 0.830 136 A CB 0.297 18.584 19.000 -1.188 0.000 1.112 136 A HN 0.862 nan 8.150 nan 0.000 0.508 137 H N 2.297 121.223 119.070 -0.241 0.000 2.372 137 H HA -0.087 4.467 4.556 -0.003 0.000 0.301 137 H C 0.128 175.453 175.328 -0.005 0.000 1.065 137 H CA 2.061 58.038 56.048 -0.119 0.000 1.364 137 H CB -0.034 29.652 29.762 -0.127 0.000 1.406 137 H HN 0.806 nan 8.280 nan 0.000 0.521 138 F N -0.281 119.804 119.950 0.225 0.000 2.825 138 F HA -0.231 4.294 4.527 -0.003 0.000 0.358 138 F C 0.437 176.329 175.800 0.153 0.000 0.639 138 F CA 1.352 59.434 58.000 0.135 0.000 1.153 138 F CB -1.677 37.364 39.000 0.068 0.000 1.610 138 F HN 0.317 nan 8.300 nan 0.000 0.305 139 D N 0.468 121.163 120.400 0.491 0.000 2.865 139 D HA 0.308 4.946 4.640 -0.003 0.000 0.347 139 D C -0.172 176.230 176.300 0.170 0.000 1.498 139 D CA 0.002 54.181 54.000 0.298 0.000 0.787 139 D CB 0.030 40.942 40.800 0.186 0.000 1.190 139 D HN 0.104 nan 8.370 nan 0.000 0.445 140 L N 1.950 123.196 121.223 0.039 0.000 2.418 140 L HA 0.312 4.650 4.340 -0.003 0.000 0.274 140 L C 0.457 177.164 176.870 -0.271 0.000 1.135 140 L CA 0.410 55.117 54.840 -0.222 0.000 0.870 140 L CB 0.282 42.238 42.059 -0.171 0.000 1.154 140 L HN 0.082 nan 8.230 nan 0.000 0.462 141 K N 2.110 122.264 120.400 -0.409 0.000 2.685 141 K HA 0.356 4.675 4.320 -0.003 0.000 0.290 141 K C -2.834 173.526 176.600 -0.400 0.000 1.018 141 K CA -1.462 54.365 56.287 -0.767 0.000 0.860 141 K CB 0.992 32.684 32.500 -1.346 0.000 1.498 141 K HN -0.123 nan 8.250 nan 0.000 0.390 142 P HA -0.287 nan 4.420 nan 0.000 0.217 142 P C 0.689 177.987 177.300 -0.004 0.000 1.151 142 P CA 1.935 65.010 63.100 -0.040 0.000 0.849 142 P CB 0.058 31.859 31.700 0.168 0.000 0.787 143 E N -1.645 118.511 120.200 -0.074 0.000 2.427 143 E HA -0.073 4.275 4.350 -0.003 0.000 0.196 143 E C 0.795 177.353 176.600 -0.070 0.000 1.028 143 E CA 0.595 56.950 56.400 -0.076 0.000 0.864 143 E CB -0.657 28.911 29.700 -0.220 0.000 0.813 143 E HN 0.171 nan 8.360 nan 0.000 0.514 144 N N 0.644 119.281 118.700 -0.105 0.000 2.273 144 N HA 0.282 5.021 4.740 -0.003 0.000 0.231 144 N C -0.869 174.589 175.510 -0.087 0.000 1.134 144 N CA 0.111 53.114 53.050 -0.078 0.000 0.856 144 N CB 0.738 39.178 38.487 -0.078 0.000 1.068 144 N HN 0.220 nan 8.380 nan 0.000 0.510 145 I N 0.945 121.471 120.570 -0.074 0.000 2.466 145 I HA 0.343 4.511 4.170 -0.003 0.000 0.289 145 I C -0.425 175.672 176.117 -0.034 0.000 1.026 145 I CA -0.394 60.866 61.300 -0.067 0.000 1.078 145 I CB 1.681 39.617 38.000 -0.107 0.000 1.249 145 I HN -0.296 nan 8.210 nan 0.000 0.429 146 M N 6.125 125.723 119.600 -0.003 0.000 2.528 146 M HA 0.531 5.009 4.480 -0.003 0.000 0.321 146 M C -1.046 175.262 176.300 0.013 0.000 1.153 146 M CA -0.937 54.372 55.300 0.014 0.000 0.951 146 M CB 2.355 34.978 32.600 0.039 0.000 1.705 146 M HN 0.249 nan 8.290 nan 0.000 0.451 147 L N 1.838 123.068 121.223 0.013 0.000 2.322 147 L HA 0.370 4.708 4.340 -0.003 0.000 0.279 147 L C 1.184 178.070 176.870 0.025 0.000 1.036 147 L CA 0.094 54.943 54.840 0.015 0.000 0.807 147 L CB 0.989 43.042 42.059 -0.010 0.000 1.226 147 L HN 0.708 nan 8.230 nan 0.000 0.433 148 L N 0.645 121.879 121.223 0.018 0.000 2.109 148 L HA 0.052 4.390 4.340 -0.003 0.000 0.207 148 L C 0.094 176.974 176.870 0.016 0.000 1.086 148 L CA 1.062 55.910 54.840 0.014 0.000 0.760 148 L CB 0.094 42.154 42.059 0.002 0.000 0.910 148 L HN 0.654 nan 8.230 nan 0.000 0.437 149 D N -0.837 119.573 120.400 0.017 0.000 2.613 149 D HA 0.072 4.710 4.640 -0.003 0.000 0.230 149 D C 0.265 176.595 176.300 0.050 0.000 1.365 149 D CA -0.384 53.634 54.000 0.029 0.000 0.976 149 D CB 1.332 42.141 40.800 0.014 0.000 1.415 149 D HN -0.032 nan 8.370 nan 0.000 0.589 150 R N 2.774 123.334 120.500 0.099 0.000 2.317 150 R HA 0.128 4.466 4.340 -0.003 0.000 0.208 150 R C -0.540 175.895 176.300 0.226 0.000 0.914 150 R CA -0.030 56.189 56.100 0.198 0.000 1.060 150 R CB -0.216 30.287 30.300 0.338 0.000 1.015 150 R HN 0.143 nan 8.270 nan 0.000 0.498 151 N N 1.188 119.962 118.700 0.124 0.000 2.378 151 N HA 0.138 4.876 4.740 -0.003 0.000 0.243 151 N C -0.895 174.655 175.510 0.067 0.000 1.137 151 N CA 0.034 53.140 53.050 0.094 0.000 0.862 151 N CB 1.141 39.663 38.487 0.059 0.000 1.116 151 N HN -0.027 nan 8.380 nan 0.000 0.499 152 V N 1.410 121.367 119.914 0.071 0.000 2.876 152 V HA 0.287 4.405 4.120 -0.003 0.000 0.312 152 V C -1.370 174.740 176.094 0.027 0.000 1.085 152 V CA -1.379 60.937 62.300 0.027 0.000 0.945 152 V CB 2.718 34.538 31.823 -0.005 0.000 1.017 152 V HN -0.044 nan 8.190 nan 0.000 0.428 153 P HA -0.140 nan 4.420 nan 0.000 0.216 153 P C 0.157 177.412 177.300 -0.075 0.000 1.150 153 P CA 1.286 64.379 63.100 -0.011 0.000 0.843 153 P CB 0.355 32.039 31.700 -0.026 0.000 0.787 154 K N -0.063 120.259 120.400 -0.130 0.000 2.762 154 K HA 0.381 4.699 4.320 -0.003 0.000 0.180 154 K C -2.702 173.735 176.600 -0.272 0.000 1.067 154 K CA -1.961 54.174 56.287 -0.254 0.000 0.973 154 K CB 1.054 33.428 32.500 -0.211 0.000 1.290 154 K HN 0.045 nan 8.250 nan 0.000 0.604 155 P HA -0.041 nan 4.420 nan 0.000 0.264 155 P C -0.538 176.660 177.300 -0.169 0.000 1.183 155 P CA 0.003 62.984 63.100 -0.199 0.000 0.763 155 P CB 0.562 32.149 31.700 -0.189 0.000 0.807 156 R N 2.918 123.375 120.500 -0.073 0.000 2.457 156 R HA 0.599 4.937 4.340 -0.003 0.000 0.284 156 R C 0.319 176.634 176.300 0.024 0.000 1.024 156 R CA -0.859 55.220 56.100 -0.034 0.000 1.025 156 R CB -0.141 30.140 30.300 -0.032 0.000 1.063 156 R HN 0.485 nan 8.270 nan 0.000 0.493 157 I N -2.605 117.998 120.570 0.054 0.000 3.108 157 I HA 0.641 4.809 4.170 -0.003 0.000 0.312 157 I C -0.650 175.503 176.117 0.060 0.000 1.095 157 I CA -0.804 60.535 61.300 0.066 0.000 1.000 157 I CB 2.100 40.157 38.000 0.096 0.000 1.229 157 I HN 0.289 nan 8.210 nan 0.000 0.454 158 K N 2.843 123.278 120.400 0.057 0.000 2.468 158 K HA 0.580 4.898 4.320 -0.003 0.000 0.252 158 K C -1.442 175.204 176.600 0.077 0.000 0.932 158 K CA -0.798 55.537 56.287 0.081 0.000 0.794 158 K CB 2.118 34.670 32.500 0.086 0.000 1.241 158 K HN 0.451 nan 8.250 nan 0.000 0.428 159 I N 5.044 125.675 120.570 0.102 0.000 2.474 159 I HA 0.270 4.438 4.170 -0.003 0.000 0.287 159 I C 0.659 176.883 176.117 0.180 0.000 1.048 159 I CA -0.106 61.227 61.300 0.056 0.000 1.383 159 I CB 0.227 38.233 38.000 0.010 0.000 1.412 159 I HN 0.626 nan 8.210 nan 0.000 0.531 160 I N 1.690 122.319 120.570 0.099 0.000 3.516 160 I HA 0.616 4.784 4.170 -0.003 0.000 0.297 160 I C -0.379 175.782 176.117 0.073 0.000 1.139 160 I CA -0.909 60.506 61.300 0.193 0.000 1.020 160 I CB 1.483 39.566 38.000 0.138 0.000 1.341 160 I HN 0.441 nan 8.210 nan 0.000 0.490 161 D N 0.745 121.226 120.400 0.135 0.000 3.763 161 D HA -0.232 4.406 4.640 -0.003 0.000 0.232 161 D C -0.855 175.327 176.300 -0.198 0.000 1.108 161 D CA 0.685 54.714 54.000 0.048 0.000 1.117 161 D CB -0.850 39.968 40.800 0.030 0.000 0.846 161 D HN 0.542 nan 8.370 nan 0.000 0.405 162 F N 0.837 120.759 119.950 -0.047 0.000 2.713 162 F HA 0.382 4.907 4.527 -0.003 0.000 0.294 162 F C 2.221 177.958 175.800 -0.105 0.000 1.152 162 F CA 0.136 58.040 58.000 -0.159 0.000 1.385 162 F CB 0.519 39.472 39.000 -0.078 0.000 0.981 162 F HN 0.379 nan 8.300 nan 0.000 0.514 163 G N -0.130 108.684 108.800 0.022 0.000 2.470 163 G HA2 -0.144 3.814 3.960 -0.003 0.000 0.220 163 G HA3 -0.144 3.814 3.960 -0.003 0.000 0.220 163 G C 1.409 176.350 174.900 0.070 0.000 1.121 163 G CA 0.628 45.762 45.100 0.056 0.000 0.766 163 G HN 0.427 nan 8.290 nan 0.000 0.553 164 L N 0.070 121.325 121.223 0.052 0.000 2.766 164 L HA 0.388 4.726 4.340 -0.003 0.000 0.242 164 L C 1.506 178.583 176.870 0.345 0.000 1.136 164 L CA -0.417 54.542 54.840 0.198 0.000 0.933 164 L CB 0.265 42.444 42.059 0.200 0.000 1.241 164 L HN 0.174 nan 8.230 nan 0.000 0.522 165 A N 0.125 123.012 122.820 0.112 0.000 2.531 165 A HA 0.206 4.524 4.320 -0.003 0.000 0.236 165 A C -0.390 177.293 177.584 0.164 0.000 1.062 165 A CA 0.688 52.806 52.037 0.134 0.000 0.760 165 A CB -0.083 19.006 19.000 0.149 0.000 0.995 165 A HN 0.326 nan 8.150 nan 0.000 0.501 166 H N 1.179 120.322 119.070 0.122 0.000 2.930 166 H HA 0.264 4.819 4.556 -0.003 0.000 0.371 166 H C -0.689 174.680 175.328 0.068 0.000 1.169 166 H CA -1.004 55.133 56.048 0.149 0.000 1.157 166 H CB 1.667 31.611 29.762 0.303 0.000 1.789 166 H HN 0.555 nan 8.280 nan 0.000 0.547 167 K N 2.439 122.944 120.400 0.175 0.000 2.276 167 K HA 0.207 4.525 4.320 -0.003 0.000 0.283 167 K C -0.072 176.614 176.600 0.142 0.000 1.044 167 K CA -0.505 55.844 56.287 0.103 0.000 0.944 167 K CB 0.749 33.293 32.500 0.073 0.000 1.012 167 K HN 0.417 nan 8.250 nan 0.000 0.472 168 I N 4.293 124.907 120.570 0.073 0.000 2.578 168 I HA 0.068 4.236 4.170 -0.003 0.000 0.284 168 I C 0.431 176.576 176.117 0.045 0.000 1.156 168 I CA -0.255 61.100 61.300 0.091 0.000 1.165 168 I CB 0.282 38.298 38.000 0.026 0.000 1.567 168 I HN 0.390 nan 8.210 nan 0.000 0.546 169 D N 2.319 122.754 120.400 0.058 0.000 2.347 169 D HA -0.001 4.637 4.640 -0.003 0.000 0.213 169 D C 1.090 177.206 176.300 -0.305 0.000 0.985 169 D CA 1.114 55.033 54.000 -0.135 0.000 0.879 169 D CB 0.330 41.004 40.800 -0.210 0.000 0.919 169 D HN 0.330 nan 8.370 nan 0.000 0.526 170 F N -0.427 119.534 119.950 0.018 0.000 2.708 170 F HA 0.314 4.840 4.527 -0.003 0.000 0.300 170 F C 1.847 177.652 175.800 0.010 0.000 1.118 170 F CA -0.190 57.819 58.000 0.015 0.000 1.307 170 F CB 0.830 39.844 39.000 0.024 0.000 0.986 170 F HN -0.034 nan 8.300 nan 0.000 0.522 171 G N 1.391 110.258 108.800 0.112 0.000 2.304 171 G HA2 -0.368 3.590 3.960 -0.003 0.000 0.252 171 G HA3 -0.368 3.590 3.960 -0.003 0.000 0.252 171 G C 0.066 175.017 174.900 0.084 0.000 1.014 171 G CA 0.512 45.654 45.100 0.070 0.000 0.619 171 G HN 0.658 nan 8.290 nan 0.000 0.525 172 N N -1.221 117.560 118.700 0.134 0.000 2.745 172 N HA 0.545 5.283 4.740 -0.003 0.000 0.256 172 N C -1.677 173.925 175.510 0.153 0.000 1.268 172 N CA -0.815 52.310 53.050 0.125 0.000 0.887 172 N CB 1.393 39.923 38.487 0.072 0.000 1.575 172 N HN 0.026 nan 8.380 nan 0.000 0.496 173 E N 0.536 120.830 120.200 0.157 0.000 2.222 173 E HA 0.389 4.737 4.350 -0.003 0.000 0.267 173 E C -1.579 175.109 176.600 0.148 0.000 0.884 173 E CA -0.479 56.001 56.400 0.134 0.000 0.764 173 E CB 1.736 31.501 29.700 0.109 0.000 1.169 173 E HN 0.598 nan 8.360 nan 0.000 0.413 174 F N 4.296 124.211 119.950 -0.057 0.000 2.451 174 F HA 0.269 4.794 4.527 -0.003 0.000 0.367 174 F C 0.076 175.840 175.800 -0.060 0.000 1.100 174 F CA -0.768 57.194 58.000 -0.064 0.000 1.171 174 F CB 0.170 39.142 39.000 -0.046 0.000 1.405 174 F HN 0.334 nan 8.300 nan 0.000 0.482 175 K N 1.911 122.155 120.400 -0.260 0.000 3.099 175 K HA 0.258 4.576 4.320 -0.003 0.000 0.197 175 K C -0.125 176.347 176.600 -0.214 0.000 1.114 175 K CA -0.444 55.682 56.287 -0.267 0.000 1.024 175 K CB -0.251 32.166 32.500 -0.138 0.000 0.711 175 K HN 0.251 nan 8.250 nan 0.000 0.432 176 N N 1.431 120.002 118.700 -0.215 0.000 2.708 176 N HA -0.168 4.570 4.740 -0.003 0.000 0.249 176 N C -0.220 175.293 175.510 0.005 0.000 1.097 176 N CA 0.832 53.890 53.050 0.014 0.000 0.710 176 N CB -0.945 37.593 38.487 0.085 0.000 1.032 176 N HN 0.459 nan 8.380 nan 0.000 0.551 177 I N 0.507 120.965 120.570 -0.186 0.000 2.710 177 I HA 0.081 4.249 4.170 -0.003 0.000 0.286 177 I C 0.602 176.611 176.117 -0.179 0.000 1.181 177 I CA 0.702 61.864 61.300 -0.230 0.000 1.430 177 I CB -0.370 37.284 38.000 -0.576 0.000 1.367 177 I HN -0.014 nan 8.210 nan 0.000 0.577 178 F N 3.807 123.652 119.950 -0.175 0.000 2.604 178 F HA 0.596 5.121 4.527 -0.003 0.000 0.316 178 F C 0.305 176.052 175.800 -0.088 0.000 1.136 178 F CA -0.627 57.269 58.000 -0.173 0.000 0.989 178 F CB 1.763 40.665 39.000 -0.163 0.000 1.258 178 F HN 0.504 nan 8.300 nan 0.000 0.451 179 G N 1.516 110.499 108.800 0.305 0.000 3.099 179 G HA2 0.384 4.342 3.960 -0.003 0.000 0.151 179 G HA3 0.384 4.342 3.960 -0.003 0.000 0.151 179 G C -0.845 174.223 174.900 0.280 0.000 1.265 179 G CA -0.466 44.777 45.100 0.239 0.000 0.981 179 G HN 0.455 nan 8.290 nan 0.000 0.601 180 T N 2.718 117.408 114.554 0.227 0.000 2.737 180 T HA 0.312 4.660 4.350 -0.003 0.000 0.296 180 T C -1.507 173.351 174.700 0.263 0.000 0.922 180 T CA -0.707 61.534 62.100 0.235 0.000 1.079 180 T CB 1.790 70.834 68.868 0.293 0.000 0.892 180 T HN 0.080 nan 8.240 nan 0.000 0.514 181 P HA -0.209 nan 4.420 nan 0.000 0.219 181 P C 1.343 178.694 177.300 0.085 0.000 1.158 181 P CA 1.311 64.493 63.100 0.137 0.000 0.895 181 P CB 0.201 31.937 31.700 0.060 0.000 0.792 182 E N -2.357 117.878 120.200 0.058 0.000 2.209 182 E HA -0.162 4.186 4.350 -0.003 0.000 0.196 182 E C 1.157 177.568 176.600 -0.316 0.000 0.993 182 E CA 1.018 57.321 56.400 -0.163 0.000 0.819 182 E CB -0.376 29.100 29.700 -0.373 0.000 0.745 182 E HN 0.381 nan 8.360 nan 0.000 0.477 183 F N -0.460 119.589 119.950 0.165 0.000 2.706 183 F HA 0.104 4.629 4.527 -0.003 0.000 0.308 183 F C 0.683 176.607 175.800 0.207 0.000 1.095 183 F CA -0.539 57.586 58.000 0.208 0.000 1.244 183 F CB 0.424 39.518 39.000 0.156 0.000 1.063 183 F HN -0.205 nan 8.300 nan 0.000 0.582 184 V N -0.128 119.899 119.914 0.189 0.000 2.775 184 V HA 0.720 4.838 4.120 -0.003 0.000 0.299 184 V C 0.481 176.337 176.094 -0.396 0.000 1.062 184 V CA -1.462 60.790 62.300 -0.079 0.000 1.063 184 V CB 0.435 32.089 31.823 -0.281 0.000 0.994 184 V HN 0.112 nan 8.190 nan 0.000 0.483 185 A N 4.201 126.632 122.820 -0.649 0.000 2.313 185 A HA 0.619 4.937 4.320 -0.003 0.000 0.261 185 A C -1.135 175.806 177.584 -1.073 0.000 1.090 185 A CA -1.339 49.876 52.037 -1.371 0.000 0.807 185 A CB 0.012 18.544 19.000 -0.780 0.000 1.055 185 A HN 0.764 nan 8.150 nan 0.000 0.492 186 P HA -0.219 nan 4.420 nan 0.000 0.216 186 P C 1.273 178.271 177.300 -0.503 0.000 1.150 186 P CA 1.762 64.425 63.100 -0.728 0.000 0.843 186 P CB 0.081 31.401 31.700 -0.633 0.000 0.787 187 E N -0.115 119.815 120.200 -0.449 0.000 2.153 187 E HA -0.158 4.190 4.350 -0.003 0.000 0.194 187 E C 1.968 178.329 176.600 -0.399 0.000 0.988 187 E CA 1.222 57.433 56.400 -0.315 0.000 0.811 187 E CB -1.202 28.367 29.700 -0.218 0.000 0.746 187 E HN 0.299 nan 8.360 nan 0.000 0.466 188 I N 1.234 121.462 120.570 -0.570 0.000 2.286 188 I HA -0.199 3.969 4.170 -0.003 0.000 0.245 188 I C 2.554 178.007 176.117 -1.106 0.000 1.104 188 I CA 0.614 61.412 61.300 -0.837 0.000 1.397 188 I CB -0.097 37.335 38.000 -0.947 0.000 1.072 188 I HN -0.069 nan 8.210 nan 0.000 0.417 189 V N 1.100 120.510 119.914 -0.840 0.000 2.407 189 V HA -0.273 3.845 4.120 -0.003 0.000 0.248 189 V C 1.441 177.298 176.094 -0.394 0.000 1.055 189 V CA 2.101 64.072 62.300 -0.548 0.000 1.049 189 V CB -0.903 30.715 31.823 -0.341 0.000 0.662 189 V HN 0.470 nan 8.190 nan 0.000 0.455 190 N N -1.442 117.075 118.700 -0.305 0.000 2.383 190 N HA 0.097 4.835 4.740 -0.003 0.000 0.192 190 N C -0.258 175.317 175.510 0.108 0.000 1.141 190 N CA -0.063 52.955 53.050 -0.054 0.000 0.851 190 N CB -0.056 38.396 38.487 -0.059 0.000 0.976 190 N HN 0.505 nan 8.380 nan 0.000 0.465 191 Y N -0.389 119.879 120.300 -0.053 0.000 3.389 191 Y HA -0.290 4.258 4.550 -0.003 0.000 0.213 191 Y C -0.121 175.861 175.900 0.137 0.000 1.272 191 Y CA 0.225 58.325 58.100 0.000 0.000 1.444 191 Y CB -2.523 35.960 38.460 0.038 0.000 1.445 191 Y HN 0.235 nan 8.280 nan 0.000 0.583 192 E N 0.039 120.325 120.200 0.142 0.000 2.239 192 E HA 0.433 4.781 4.350 -0.003 0.000 0.261 192 E C -2.313 174.393 176.600 0.178 0.000 1.016 192 E CA -2.397 54.102 56.400 0.164 0.000 0.882 192 E CB 0.664 30.364 29.700 0.001 0.000 1.190 192 E HN -0.122 nan 8.360 nan 0.000 0.415 193 P HA -0.040 nan 4.420 nan 0.000 0.264 193 P C -1.000 176.324 177.300 0.039 0.000 1.183 193 P CA 0.747 63.891 63.100 0.072 0.000 0.763 193 P CB 0.360 31.994 31.700 -0.110 0.000 0.807 194 L N 2.227 123.484 121.223 0.057 0.000 2.342 194 L HA 0.855 5.193 4.340 -0.003 0.000 0.271 194 L C 0.896 177.886 176.870 0.199 0.000 1.008 194 L CA -0.420 54.458 54.840 0.063 0.000 0.818 194 L CB 2.168 44.150 42.059 -0.128 0.000 1.296 194 L HN 0.474 nan 8.230 nan 0.000 0.427 195 G N 0.464 109.397 108.800 0.222 0.000 2.870 195 G HA2 0.443 4.401 3.960 -0.003 0.000 0.299 195 G HA3 0.443 4.401 3.960 -0.003 0.000 0.299 195 G C 0.342 175.267 174.900 0.042 0.000 1.324 195 G CA -0.771 44.410 45.100 0.135 0.000 0.808 195 G HN 0.497 nan 8.290 nan 0.000 0.535 196 L N -0.147 120.989 121.223 -0.144 0.000 2.187 196 L HA -0.080 4.258 4.340 -0.003 0.000 0.213 196 L C 2.607 179.431 176.870 -0.077 0.000 1.100 196 L CA 1.226 55.843 54.840 -0.371 0.000 0.765 196 L CB -0.355 41.286 42.059 -0.696 0.000 0.904 196 L HN 0.502 nan 8.230 nan 0.000 0.437 197 E N 0.791 121.007 120.200 0.026 0.000 2.160 197 E HA -0.214 4.134 4.350 -0.003 0.000 0.195 197 E C 2.331 179.032 176.600 0.169 0.000 0.991 197 E CA 1.317 57.782 56.400 0.108 0.000 0.810 197 E CB -0.387 29.363 29.700 0.083 0.000 0.742 197 E HN 0.486 nan 8.360 nan 0.000 0.466 198 A N 1.306 124.233 122.820 0.178 0.000 1.940 198 A HA -0.249 4.069 4.320 -0.003 0.000 0.219 198 A C 1.647 179.398 177.584 0.278 0.000 1.176 198 A CA 1.865 54.031 52.037 0.215 0.000 0.631 198 A CB -0.480 18.709 19.000 0.314 0.000 0.814 198 A HN 0.112 nan 8.150 nan 0.000 0.446 199 D N -0.542 120.012 120.400 0.257 0.000 2.144 199 D HA -0.125 4.513 4.640 -0.003 0.000 0.199 199 D C 1.938 178.382 176.300 0.240 0.000 0.984 199 D CA 1.138 55.290 54.000 0.253 0.000 0.834 199 D CB -0.265 40.711 40.800 0.292 0.000 0.955 199 D HN 0.287 nan 8.370 nan 0.000 0.465 200 M N -0.524 119.227 119.600 0.252 0.000 2.175 200 M HA -0.122 4.356 4.480 -0.003 0.000 0.264 200 M C 2.106 178.519 176.300 0.187 0.000 1.063 200 M CA 0.712 56.123 55.300 0.185 0.000 1.119 200 M CB -1.188 31.509 32.600 0.162 0.000 1.377 200 M HN 0.319 nan 8.290 nan 0.000 0.415 201 W N 1.394 122.731 121.300 0.062 0.000 2.355 201 W HA -0.144 4.514 4.660 -0.003 0.000 0.309 201 W C 1.968 178.538 176.519 0.085 0.000 1.206 201 W CA 1.758 59.129 57.345 0.044 0.000 1.284 201 W CB -0.599 28.869 29.460 0.014 0.000 1.145 201 W HN 0.207 nan 8.180 nan 0.000 0.502 202 S N 1.247 117.205 115.700 0.430 0.000 2.383 202 S HA -0.194 4.274 4.470 -0.003 0.000 0.229 202 S C 1.797 176.532 174.600 0.225 0.000 1.030 202 S CA 1.464 59.886 58.200 0.370 0.000 1.002 202 S CB -0.423 62.972 63.200 0.325 0.000 0.829 202 S HN 0.140 nan 8.310 nan 0.000 0.467 203 I N 1.753 122.419 120.570 0.159 0.000 2.286 203 I HA -0.108 4.060 4.170 -0.003 0.000 0.248 203 I C 2.631 178.832 176.117 0.140 0.000 1.115 203 I CA 1.297 62.684 61.300 0.146 0.000 1.392 203 I CB -1.962 36.120 38.000 0.138 0.000 1.065 203 I HN 0.347 nan 8.210 nan 0.000 0.418 204 G N 0.565 109.372 108.800 0.012 0.000 2.418 204 G HA2 -0.154 3.804 3.960 -0.003 0.000 0.217 204 G HA3 -0.154 3.804 3.960 -0.003 0.000 0.217 204 G C 1.843 176.710 174.900 -0.056 0.000 1.158 204 G CA 0.886 45.941 45.100 -0.075 0.000 0.771 204 G HN 0.271 nan 8.290 nan 0.000 0.545 205 V N 1.058 120.910 119.914 -0.104 0.000 2.295 205 V HA -0.154 3.964 4.120 -0.003 0.000 0.246 205 V C 2.777 178.973 176.094 0.170 0.000 1.049 205 V CA 1.435 63.706 62.300 -0.049 0.000 1.024 205 V CB -0.406 31.424 31.823 0.011 0.000 0.648 205 V HN 0.267 nan 8.190 nan 0.000 0.447 206 I N 0.398 121.133 120.570 0.274 0.000 2.208 206 I HA -0.218 3.950 4.170 -0.003 0.000 0.245 206 I C 2.537 178.805 176.117 0.251 0.000 1.097 206 I CA 1.896 63.370 61.300 0.291 0.000 1.363 206 I CB -1.185 36.942 38.000 0.211 0.000 1.051 206 I HN 0.270 nan 8.210 nan 0.000 0.413 207 T N -0.578 114.134 114.554 0.264 0.000 2.746 207 T HA -0.250 4.098 4.350 -0.003 0.000 0.267 207 T C 1.879 176.766 174.700 0.312 0.000 1.039 207 T CA 1.587 63.869 62.100 0.303 0.000 1.142 207 T CB -0.562 68.543 68.868 0.396 0.000 0.866 207 T HN 0.311 nan 8.240 nan 0.000 0.444 208 Y N 1.700 122.103 120.300 0.172 0.000 2.128 208 Y HA -0.150 4.398 4.550 -0.003 0.000 0.284 208 Y C 2.107 178.127 175.900 0.200 0.000 1.154 208 Y CA 0.976 59.217 58.100 0.235 0.000 1.149 208 Y CB -0.397 38.099 38.460 0.059 0.000 0.976 208 Y HN 0.111 nan 8.280 nan 0.000 0.505 209 I N -0.207 120.599 120.570 0.393 0.000 2.252 209 I HA -0.306 3.862 4.170 -0.003 0.000 0.245 209 I C 2.414 178.602 176.117 0.119 0.000 1.102 209 I CA 1.362 62.807 61.300 0.242 0.000 1.385 209 I CB -1.167 36.972 38.000 0.231 0.000 1.064 209 I HN 0.338 nan 8.210 nan 0.000 0.414 210 L N 0.162 121.471 121.223 0.143 0.000 2.079 210 L HA -0.231 4.107 4.340 -0.003 0.000 0.210 210 L C 2.541 179.454 176.870 0.071 0.000 1.081 210 L CA 1.361 56.268 54.840 0.112 0.000 0.752 210 L CB -0.448 41.707 42.059 0.161 0.000 0.896 210 L HN 0.238 nan 8.230 nan 0.000 0.433 211 L N -1.268 119.989 121.223 0.057 0.000 2.270 211 L HA -0.060 4.278 4.340 -0.003 0.000 0.210 211 L C 2.398 179.092 176.870 -0.293 0.000 1.104 211 L CA 1.137 55.953 54.840 -0.042 0.000 0.804 211 L CB -0.176 41.912 42.059 0.049 0.000 0.937 211 L HN 0.351 nan 8.230 nan 0.000 0.450 212 S N -2.200 113.271 115.700 -0.381 0.000 2.554 212 S HA 0.250 4.718 4.470 -0.003 0.000 0.227 212 S C 1.483 175.817 174.600 -0.444 0.000 1.050 212 S CA 0.438 58.278 58.200 -0.600 0.000 0.927 212 S CB 1.075 63.711 63.200 -0.940 0.000 0.859 212 S HN 0.362 nan 8.310 nan 0.000 0.494 213 G N 1.158 109.812 108.800 -0.243 0.000 2.143 213 G HA2 0.031 3.989 3.960 -0.003 0.000 0.249 213 G HA3 0.031 3.989 3.960 -0.003 0.000 0.249 213 G C 0.139 174.916 174.900 -0.205 0.000 0.981 213 G CA 0.072 45.052 45.100 -0.201 0.000 0.665 213 G HN 1.416 nan 8.290 nan 0.000 0.528 214 A N -0.724 122.003 122.820 -0.155 0.000 2.380 214 A HA 0.889 5.207 4.320 -0.003 0.000 0.315 214 A C 0.132 177.841 177.584 0.208 0.000 1.101 214 A CA 0.522 52.547 52.037 -0.020 0.000 0.771 214 A CB 1.751 20.703 19.000 -0.080 0.000 1.287 214 A HN 1.339 nan 8.150 nan 0.000 0.436 215 S N 1.539 117.292 115.700 0.089 0.000 2.499 215 S HA 0.507 4.975 4.470 -0.003 0.000 0.279 215 S C -1.175 173.258 174.600 -0.277 0.000 1.219 215 S CA -1.551 56.608 58.200 -0.069 0.000 1.062 215 S CB 0.849 63.996 63.200 -0.088 0.000 0.978 215 S HN 0.561 nan 8.310 nan 0.000 0.489 216 P HA -0.017 nan 4.420 nan 0.000 0.217 216 P C 0.416 177.168 177.300 -0.914 0.000 1.151 216 P CA 1.281 63.609 63.100 -1.287 0.000 0.828 216 P CB 0.019 30.446 31.700 -2.121 0.000 0.788 217 F N -1.719 118.083 119.950 -0.246 0.000 2.706 217 F HA 0.271 4.796 4.527 -0.003 0.000 0.313 217 F C 1.031 176.789 175.800 -0.070 0.000 1.096 217 F CA -0.888 57.049 58.000 -0.106 0.000 1.219 217 F CB -0.553 38.410 39.000 -0.062 0.000 1.051 217 F HN -0.226 nan 8.300 nan 0.000 0.568 218 L N 1.721 122.965 121.223 0.035 0.000 2.584 218 L HA 0.378 4.716 4.340 -0.003 0.000 0.272 218 L C 0.607 177.508 176.870 0.052 0.000 1.195 218 L CA 0.229 55.089 54.840 0.034 0.000 0.920 218 L CB -0.325 41.739 42.059 0.007 0.000 1.173 218 L HN 0.187 nan 8.230 nan 0.000 0.489 219 G N 3.035 111.869 108.800 0.056 0.000 2.820 219 G HA2 0.253 4.211 3.960 -0.003 0.000 0.291 219 G HA3 0.253 4.211 3.960 -0.003 0.000 0.291 219 G C 0.110 175.037 174.900 0.044 0.000 1.323 219 G CA -0.290 44.841 45.100 0.052 0.000 1.055 219 G HN 0.612 nan 8.290 nan 0.000 0.520 220 D N -0.643 119.781 120.400 0.040 0.000 2.317 220 D HA 0.059 4.697 4.640 -0.003 0.000 0.211 220 D C 1.361 177.681 176.300 0.033 0.000 0.966 220 D CA 1.327 55.349 54.000 0.037 0.000 0.876 220 D CB 0.322 41.142 40.800 0.034 0.000 0.927 220 D HN 0.475 nan 8.370 nan 0.000 0.519 221 T N -3.582 110.991 114.554 0.032 0.000 2.883 221 T HA 0.354 4.703 4.350 -0.003 0.000 0.296 221 T C 0.866 175.579 174.700 0.022 0.000 1.117 221 T CA -0.837 61.279 62.100 0.027 0.000 1.006 221 T CB 2.626 71.510 68.868 0.026 0.000 1.191 221 T HN -0.329 nan 8.240 nan 0.000 0.508 222 K N 0.351 120.758 120.400 0.012 0.000 2.057 222 K HA -0.154 4.165 4.320 -0.003 0.000 0.207 222 K C 2.616 179.210 176.600 -0.011 0.000 1.049 222 K CA 1.788 58.070 56.287 -0.008 0.000 0.931 222 K CB -0.121 32.355 32.500 -0.039 0.000 0.714 222 K HN 0.723 nan 8.250 nan 0.000 0.440 223 Q N 1.204 121.004 119.800 0.000 0.000 2.124 223 Q HA -0.207 4.131 4.340 -0.003 0.000 0.202 223 Q C 1.546 177.557 176.000 0.017 0.000 0.977 223 Q CA 1.563 57.371 55.803 0.009 0.000 0.850 223 Q CB -0.353 28.402 28.738 0.029 0.000 0.901 223 Q HN 0.420 nan 8.270 nan 0.000 0.429 224 E N 0.645 120.860 120.200 0.025 0.000 2.077 224 E HA -0.115 4.233 4.350 -0.003 0.000 0.193 224 E C 2.026 178.651 176.600 0.041 0.000 0.989 224 E CA 1.751 58.171 56.400 0.034 0.000 0.800 224 E CB 0.015 29.738 29.700 0.038 0.000 0.746 224 E HN 0.470 nan 8.360 nan 0.000 0.452 225 T N 1.593 116.170 114.554 0.038 0.000 2.708 225 T HA -0.136 4.212 4.350 -0.003 0.000 0.266 225 T C 1.975 176.686 174.700 0.018 0.000 1.037 225 T CA 0.874 63.004 62.100 0.050 0.000 1.146 225 T CB -0.210 68.683 68.868 0.041 0.000 0.865 225 T HN 0.088 nan 8.240 nan 0.000 0.435 226 L N 0.714 121.935 121.223 -0.004 0.000 2.083 226 L HA -0.083 4.255 4.340 -0.003 0.000 0.209 226 L C 3.033 179.873 176.870 -0.050 0.000 1.083 226 L CA 1.175 55.995 54.840 -0.033 0.000 0.752 226 L CB -0.668 41.386 42.059 -0.009 0.000 0.899 226 L HN 0.245 nan 8.230 nan 0.000 0.433 227 A N 0.310 123.123 122.820 -0.011 0.000 1.898 227 A HA -0.222 4.096 4.320 -0.003 0.000 0.216 227 A C 2.015 179.600 177.584 0.001 0.000 1.181 227 A CA 2.040 54.075 52.037 -0.003 0.000 0.620 227 A CB -0.777 18.234 19.000 0.019 0.000 0.819 227 A HN 0.518 nan 8.150 nan 0.000 0.442 228 N N -0.291 118.431 118.700 0.036 0.000 2.120 228 N HA -0.115 4.623 4.740 -0.003 0.000 0.188 228 N C 1.595 177.111 175.510 0.011 0.000 1.024 228 N CA 1.287 54.409 53.050 0.120 0.000 0.852 228 N CB -0.210 38.419 38.487 0.237 0.000 1.003 228 N HN 0.256 nan 8.380 nan 0.000 0.424 229 V N 0.376 120.148 119.914 -0.236 0.000 2.295 229 V HA -0.240 3.878 4.120 -0.003 0.000 0.246 229 V C 2.396 178.244 176.094 -0.410 0.000 1.049 229 V CA 1.682 63.602 62.300 -0.633 0.000 1.024 229 V CB -0.615 30.895 31.823 -0.522 0.000 0.648 229 V HN 0.321 nan 8.190 nan 0.000 0.447 230 S N -0.313 115.231 115.700 -0.259 0.000 2.399 230 S HA -0.131 4.337 4.470 -0.003 0.000 0.231 230 S C 1.834 176.377 174.600 -0.095 0.000 1.022 230 S CA 1.462 59.544 58.200 -0.198 0.000 0.983 230 S CB -0.261 62.861 63.200 -0.131 0.000 0.803 230 S HN 0.627 nan 8.310 nan 0.000 0.480 231 A N 0.013 122.816 122.820 -0.029 0.000 2.275 231 A HA 0.466 4.784 4.320 -0.003 0.000 0.212 231 A C 0.967 178.622 177.584 0.118 0.000 1.201 231 A CA 0.436 52.495 52.037 0.038 0.000 0.843 231 A CB -0.247 18.782 19.000 0.048 0.000 0.873 231 A HN 0.854 nan 8.150 nan 0.000 0.492 232 V N -0.113 119.901 119.914 0.166 0.000 5.616 232 V HA -0.249 3.869 4.120 -0.003 0.000 0.301 232 V C 0.290 176.693 176.094 0.514 0.000 0.564 232 V CA 1.234 63.798 62.300 0.440 0.000 0.653 232 V CB -2.601 29.462 31.823 0.400 0.000 0.372 232 V HN 0.839 nan 8.190 nan 0.000 1.029 233 N N 1.911 120.909 118.700 0.497 0.000 2.807 233 N HA 0.506 5.244 4.740 -0.003 0.000 0.259 233 N C -0.586 175.106 175.510 0.302 0.000 1.149 233 N CA -0.403 52.836 53.050 0.315 0.000 1.042 233 N CB 0.240 38.859 38.487 0.219 0.000 1.367 233 N HN 0.771 nan 8.380 nan 0.000 0.516 234 Y N 0.214 120.473 120.300 -0.067 0.000 2.638 234 Y HA 0.589 5.137 4.550 -0.003 0.000 0.335 234 Y C -1.496 174.202 175.900 -0.337 0.000 1.155 234 Y CA -1.247 56.619 58.100 -0.389 0.000 1.046 234 Y CB 0.934 38.804 38.460 -0.983 0.000 1.303 234 Y HN 0.349 nan 8.280 nan 0.000 0.460 235 E N 1.071 120.973 120.200 -0.497 0.000 2.423 235 E HA 0.406 4.754 4.350 -0.003 0.000 0.280 235 E C -2.137 174.284 176.600 -0.298 0.000 1.030 235 E CA -0.969 55.099 56.400 -0.553 0.000 0.812 235 E CB 1.749 31.283 29.700 -0.276 0.000 1.313 235 E HN 0.449 nan 8.360 nan 0.000 0.456 236 F N 1.904 121.772 119.950 -0.136 0.000 2.451 236 F HA 0.205 4.730 4.527 -0.003 0.000 0.356 236 F C 0.419 176.229 175.800 0.017 0.000 1.178 236 F CA -0.540 57.276 58.000 -0.307 0.000 1.210 236 F CB 0.378 38.998 39.000 -0.633 0.000 1.504 236 F HN 0.189 nan 8.300 nan 0.000 0.598 237 E N 2.553 122.967 120.200 0.356 0.000 2.480 237 E HA -0.091 4.257 4.350 -0.003 0.000 0.258 237 E C 0.787 177.516 176.600 0.215 0.000 0.984 237 E CA 0.259 56.771 56.400 0.186 0.000 0.930 237 E CB 0.566 30.266 29.700 -0.001 0.000 0.936 237 E HN 0.534 nan 8.360 nan 0.000 0.466 238 D N 2.770 123.224 120.400 0.090 0.000 2.149 238 D HA -0.214 4.424 4.640 -0.003 0.000 0.198 238 D C 1.513 177.832 176.300 0.031 0.000 0.990 238 D CA 1.144 55.193 54.000 0.080 0.000 0.839 238 D CB 0.130 40.947 40.800 0.029 0.000 0.948 238 D HN 0.644 nan 8.370 nan 0.000 0.460 239 E N -0.527 119.617 120.200 -0.094 0.000 2.209 239 E HA -0.190 4.158 4.350 -0.003 0.000 0.196 239 E C 1.509 178.101 176.600 -0.013 0.000 0.993 239 E CA 0.973 57.290 56.400 -0.138 0.000 0.819 239 E CB 0.021 29.531 29.700 -0.318 0.000 0.745 239 E HN 0.518 nan 8.360 nan 0.000 0.477 240 Y N -2.278 118.020 120.300 -0.003 0.000 2.479 240 Y HA 0.072 4.621 4.550 -0.003 0.000 0.283 240 Y C 1.054 176.712 175.900 -0.403 0.000 1.109 240 Y CA -0.350 57.626 58.100 -0.207 0.000 1.239 240 Y CB 0.472 38.775 38.460 -0.261 0.000 1.108 240 Y HN -0.009 nan 8.280 nan 0.000 0.548 241 F N -0.592 119.421 119.950 0.105 0.000 2.661 241 F HA 0.078 4.603 4.527 -0.003 0.000 0.306 241 F C 2.173 177.960 175.800 -0.022 0.000 1.094 241 F CA -0.063 57.943 58.000 0.009 0.000 1.254 241 F CB -0.021 38.968 39.000 -0.019 0.000 1.040 241 F HN -0.062 nan 8.300 nan 0.000 0.562 242 S N 0.120 115.891 115.700 0.120 0.000 2.387 242 S HA -0.268 4.200 4.470 -0.003 0.000 0.230 242 S C 1.229 175.851 174.600 0.038 0.000 1.035 242 S CA 1.813 60.051 58.200 0.063 0.000 1.014 242 S CB -0.691 62.530 63.200 0.036 0.000 0.836 242 S HN 0.580 nan 8.310 nan 0.000 0.466 243 N N 0.791 119.507 118.700 0.027 0.000 2.238 243 N HA 0.179 4.917 4.740 -0.003 0.000 0.222 243 N C -0.922 174.598 175.510 0.017 0.000 1.133 243 N CA -0.104 52.954 53.050 0.015 0.000 0.854 243 N CB 0.642 39.132 38.487 0.005 0.000 1.041 243 N HN 0.276 nan 8.380 nan 0.000 0.510 244 T N 0.601 115.175 114.554 0.032 0.000 2.875 244 T HA 0.183 4.531 4.350 -0.003 0.000 0.284 244 T C 0.583 175.275 174.700 -0.014 0.000 0.995 244 T CA -0.681 61.439 62.100 0.033 0.000 1.060 244 T CB 1.420 70.361 68.868 0.121 0.000 0.967 244 T HN 0.129 nan 8.240 nan 0.000 0.476 245 S N 1.793 117.480 115.700 -0.021 0.000 2.579 245 S HA 0.335 4.803 4.470 -0.003 0.000 0.275 245 S C 1.645 176.157 174.600 -0.145 0.000 1.345 245 S CA -0.352 57.821 58.200 -0.045 0.000 1.031 245 S CB 0.655 63.870 63.200 0.025 0.000 0.892 245 S HN 0.806 nan 8.310 nan 0.000 0.529 246 A N 2.072 124.822 122.820 -0.116 0.000 2.015 246 A HA 0.064 4.382 4.320 -0.003 0.000 0.219 246 A C 2.067 179.547 177.584 -0.173 0.000 1.163 246 A CA 0.860 52.803 52.037 -0.156 0.000 0.646 246 A CB -0.796 18.150 19.000 -0.089 0.000 0.806 246 A HN 0.871 nan 8.150 nan 0.000 0.448 247 L N -0.989 120.160 121.223 -0.123 0.000 2.093 247 L HA -0.177 4.161 4.340 -0.003 0.000 0.208 247 L C 3.045 179.680 176.870 -0.392 0.000 1.085 247 L CA 1.025 55.821 54.840 -0.074 0.000 0.755 247 L CB -0.419 41.704 42.059 0.107 0.000 0.904 247 L HN 0.473 nan 8.230 nan 0.000 0.435 248 A N 0.029 122.365 122.820 -0.807 0.000 1.902 248 A HA -0.221 4.097 4.320 -0.003 0.000 0.217 248 A C 2.251 179.370 177.584 -0.776 0.000 1.181 248 A CA 1.564 52.729 52.037 -1.454 0.000 0.623 248 A CB -0.277 18.098 19.000 -1.041 0.000 0.818 248 A HN 0.319 nan 8.150 nan 0.000 0.443 249 K N -0.402 119.633 120.400 -0.608 0.000 2.097 249 K HA -0.144 4.174 4.320 -0.003 0.000 0.205 249 K C 1.823 178.247 176.600 -0.294 0.000 1.050 249 K CA 1.192 57.037 56.287 -0.737 0.000 0.938 249 K CB -0.195 31.648 32.500 -1.095 0.000 0.718 249 K HN 0.595 nan 8.250 nan 0.000 0.442 250 D N 0.701 120.999 120.400 -0.170 0.000 2.097 250 D HA -0.196 4.442 4.640 -0.003 0.000 0.195 250 D C 1.809 178.167 176.300 0.097 0.000 0.989 250 D CA 1.022 55.045 54.000 0.039 0.000 0.827 250 D CB -0.012 40.868 40.800 0.134 0.000 0.966 250 D HN 0.101 nan 8.370 nan 0.000 0.456 251 F N 1.408 121.215 119.950 -0.238 0.000 2.069 251 F HA -0.189 4.336 4.527 -0.003 0.000 0.298 251 F C 2.375 178.058 175.800 -0.194 0.000 1.113 251 F CA 1.482 59.192 58.000 -0.483 0.000 1.214 251 F CB -0.342 38.268 39.000 -0.650 0.000 0.978 251 F HN -0.077 nan 8.300 nan 0.000 0.474 252 I N -0.040 120.561 120.570 0.052 0.000 2.179 252 I HA -0.306 3.862 4.170 -0.003 0.000 0.242 252 I C 2.560 178.700 176.117 0.038 0.000 1.088 252 I CA 1.579 62.925 61.300 0.077 0.000 1.357 252 I CB -0.511 37.659 38.000 0.283 0.000 1.051 252 I HN 0.063 nan 8.210 nan 0.000 0.409 253 R N 1.124 121.730 120.500 0.176 0.000 2.127 253 R HA -0.137 4.201 4.340 -0.003 0.000 0.238 253 R C 2.191 178.535 176.300 0.073 0.000 1.134 253 R CA 1.434 57.654 56.100 0.200 0.000 0.975 253 R CB -0.107 30.328 30.300 0.225 0.000 0.865 253 R HN 0.272 nan 8.270 nan 0.000 0.447 254 R N -0.520 119.979 120.500 -0.003 0.000 2.299 254 R HA 0.063 4.401 4.340 -0.003 0.000 0.197 254 R C 1.549 177.803 176.300 -0.077 0.000 0.971 254 R CA 0.495 56.582 56.100 -0.021 0.000 1.030 254 R CB 0.189 30.486 30.300 -0.005 0.000 0.932 254 R HN 0.279 nan 8.270 nan 0.000 0.477 255 L N -0.204 120.927 121.223 -0.154 0.000 2.388 255 L HA 0.129 4.467 4.340 -0.003 0.000 0.209 255 L C 0.864 177.636 176.870 -0.162 0.000 1.061 255 L CA 0.211 54.954 54.840 -0.162 0.000 0.834 255 L CB 0.230 42.129 42.059 -0.266 0.000 1.029 255 L HN 0.073 nan 8.230 nan 0.000 0.473 256 L N 1.947 122.991 121.223 -0.299 0.000 2.583 256 L HA 0.193 4.531 4.340 -0.003 0.000 0.239 256 L C -0.840 176.036 176.870 0.010 0.000 1.347 256 L CA -0.268 54.225 54.840 -0.579 0.000 1.246 256 L CB -0.122 41.451 42.059 -0.810 0.000 1.496 256 L HN -0.057 nan 8.230 nan 0.000 0.413 257 V N 0.902 120.966 119.914 0.251 0.000 2.448 257 V HA 0.133 4.251 4.120 -0.003 0.000 0.295 257 V C 1.084 177.405 176.094 0.379 0.000 1.025 257 V CA -0.721 61.751 62.300 0.286 0.000 0.859 257 V CB 2.111 34.035 31.823 0.167 0.000 0.988 257 V HN 0.467 nan 8.190 nan 0.000 0.431 258 K N 2.522 123.089 120.400 0.279 0.000 2.032 258 K HA -0.147 4.171 4.320 -0.003 0.000 0.209 258 K C 0.885 177.508 176.600 0.039 0.000 1.048 258 K CA 1.491 57.847 56.287 0.115 0.000 0.927 258 K CB 0.084 32.619 32.500 0.059 0.000 0.712 258 K HN 0.767 nan 8.250 nan 0.000 0.441 259 D N 0.455 120.890 120.400 0.058 0.000 2.346 259 D HA 0.039 4.677 4.640 -0.003 0.000 0.260 259 D C -1.934 174.395 176.300 0.048 0.000 1.252 259 D CA -2.148 51.871 54.000 0.032 0.000 0.895 259 D CB 1.443 42.264 40.800 0.034 0.000 1.097 259 D HN 0.012 nan 8.370 nan 0.000 0.489 260 P HA -0.160 nan 4.420 nan 0.000 0.217 260 P C 0.863 178.193 177.300 0.050 0.000 1.148 260 P CA 1.386 64.512 63.100 0.043 0.000 0.828 260 P CB 0.246 31.955 31.700 0.015 0.000 0.783 261 K N -0.408 120.013 120.400 0.035 0.000 2.288 261 K HA -0.053 4.265 4.320 -0.003 0.000 0.201 261 K C 1.618 178.244 176.600 0.043 0.000 1.048 261 K CA 1.017 57.325 56.287 0.035 0.000 0.956 261 K CB -0.113 32.401 32.500 0.023 0.000 0.746 261 K HN 0.223 nan 8.250 nan 0.000 0.461 262 K N 0.458 120.889 120.400 0.050 0.000 2.367 262 K HA 0.061 4.379 4.320 -0.003 0.000 0.194 262 K C 0.665 177.304 176.600 0.064 0.000 1.027 262 K CA -0.188 56.132 56.287 0.054 0.000 1.075 262 K CB 0.450 32.982 32.500 0.054 0.000 0.845 262 K HN -0.012 nan 8.250 nan 0.000 0.529 263 R N 1.370 121.916 120.500 0.076 0.000 2.594 263 R HA 0.163 4.501 4.340 -0.003 0.000 0.272 263 R C -0.042 176.295 176.300 0.062 0.000 1.074 263 R CA -0.138 56.011 56.100 0.082 0.000 1.105 263 R CB 0.519 30.893 30.300 0.122 0.000 1.008 263 R HN -0.009 nan 8.270 nan 0.000 0.472 264 M N 2.603 122.222 119.600 0.032 0.000 2.249 264 M HA 0.001 4.479 4.480 -0.003 0.000 0.340 264 M C 0.705 177.039 176.300 0.057 0.000 1.166 264 M CA 0.560 55.876 55.300 0.027 0.000 1.115 264 M CB 0.865 33.443 32.600 -0.037 0.000 1.606 264 M HN 0.753 nan 8.290 nan 0.000 0.448 265 T N -0.771 113.833 114.554 0.082 0.000 2.862 265 T HA 0.267 4.615 4.350 -0.003 0.000 0.276 265 T C 0.906 175.690 174.700 0.139 0.000 0.974 265 T CA -0.909 61.264 62.100 0.123 0.000 0.966 265 T CB 1.013 69.956 68.868 0.124 0.000 1.072 265 T HN 0.613 nan 8.240 nan 0.000 0.538 266 I N 0.770 121.461 120.570 0.202 0.000 2.286 266 I HA -0.113 4.055 4.170 -0.003 0.000 0.248 266 I C 2.634 178.853 176.117 0.170 0.000 1.115 266 I CA 1.521 62.933 61.300 0.187 0.000 1.392 266 I CB -0.580 37.550 38.000 0.216 0.000 1.065 266 I HN 0.713 nan 8.210 nan 0.000 0.418 267 Q N -0.133 119.784 119.800 0.195 0.000 2.119 267 Q HA -0.189 4.149 4.340 -0.003 0.000 0.201 267 Q C 1.764 177.819 176.000 0.092 0.000 0.972 267 Q CA 1.586 57.465 55.803 0.126 0.000 0.847 267 Q CB -0.222 28.620 28.738 0.174 0.000 0.903 267 Q HN 0.525 nan 8.270 nan 0.000 0.433 268 D N 0.454 120.920 120.400 0.109 0.000 2.117 268 D HA -0.143 4.496 4.640 -0.003 0.000 0.197 268 D C 2.179 178.571 176.300 0.154 0.000 0.987 268 D CA 1.748 55.815 54.000 0.111 0.000 0.829 268 D CB -0.264 40.593 40.800 0.094 0.000 0.961 268 D HN 0.231 nan 8.370 nan 0.000 0.460 269 S N 0.398 116.182 115.700 0.140 0.000 2.382 269 S HA -0.113 4.355 4.470 -0.003 0.000 0.228 269 S C 2.201 176.989 174.600 0.314 0.000 1.027 269 S CA 0.643 58.981 58.200 0.229 0.000 0.991 269 S CB -0.639 62.664 63.200 0.173 0.000 0.823 269 S HN 0.249 nan 8.310 nan 0.000 0.469 270 L N 0.336 121.651 121.223 0.153 0.000 2.313 270 L HA 0.075 4.413 4.340 -0.003 0.000 0.214 270 L C 2.465 179.385 176.870 0.084 0.000 1.119 270 L CA 0.692 55.574 54.840 0.070 0.000 0.809 270 L CB -0.304 41.700 42.059 -0.091 0.000 0.933 270 L HN 0.337 nan 8.230 nan 0.000 0.449 271 Q N -1.662 118.209 119.800 0.119 0.000 2.356 271 Q HA 0.067 4.405 4.340 -0.003 0.000 0.205 271 Q C 0.531 176.629 176.000 0.164 0.000 0.901 271 Q CA 0.096 55.961 55.803 0.103 0.000 0.938 271 Q CB -0.026 28.754 28.738 0.069 0.000 1.081 271 Q HN 0.398 nan 8.270 nan 0.000 0.517 272 H N 2.579 121.749 119.070 0.167 0.000 2.928 272 H HA -0.004 4.550 4.556 -0.003 0.000 0.338 272 H C -1.646 173.808 175.328 0.210 0.000 1.047 272 H CA -1.098 55.088 56.048 0.230 0.000 1.435 272 H CB 1.315 31.329 29.762 0.421 0.000 1.428 272 H HN -0.163 nan 8.280 nan 0.000 0.590 273 P HA -0.184 nan 4.420 nan 0.000 0.217 273 P C 1.245 178.723 177.300 0.296 0.000 1.148 273 P CA 1.347 64.502 63.100 0.093 0.000 0.834 273 P CB -0.137 31.538 31.700 -0.042 0.000 0.783 274 W N -0.432 121.097 121.300 0.382 0.000 2.436 274 W HA -0.058 4.601 4.660 -0.002 0.000 0.284 274 W C 1.649 178.187 176.519 0.032 0.000 1.225 274 W CA 1.119 58.575 57.345 0.184 0.000 1.271 274 W CB -0.290 29.252 29.460 0.138 0.000 1.114 274 W HN -0.187 nan 8.180 nan 0.000 0.559 275 I N 0.049 120.695 120.570 0.127 0.000 2.729 275 I HA -0.017 4.151 4.170 -0.003 0.000 0.256 275 I C 0.814 176.900 176.117 -0.051 0.000 1.115 275 I CA 0.414 61.650 61.300 -0.106 0.000 1.446 275 I CB -1.598 36.405 38.000 0.006 0.000 1.176 275 I HN -0.316 nan 8.210 nan 0.000 0.446 276 K N 4.597 125.025 120.400 0.047 0.000 2.473 276 K HA -0.010 4.308 4.320 -0.003 0.000 0.277 276 K C -1.948 174.642 176.600 -0.016 0.000 1.052 276 K CA -0.525 55.774 56.287 0.019 0.000 1.114 276 K CB -0.206 32.321 32.500 0.046 0.000 0.869 276 K HN 0.133 nan 8.250 nan 0.000 0.481 292 Q N 0.527 120.049 119.800 -0.463 0.000 2.189 292 Q HA 0.311 4.649 4.340 -0.003 0.000 0.221 292 Q C -0.694 174.823 176.000 -0.805 0.000 0.848 292 Q CA 0.177 55.541 55.803 -0.732 0.000 1.007 292 Q CB -0.033 27.742 28.738 -1.604 0.000 1.116 292 Q HN 0.298 nan 8.270 nan 0.000 0.481 293 F N 1.617 121.460 119.950 -0.179 0.000 2.613 293 F HA 0.339 4.865 4.527 -0.003 0.000 0.342 293 F C 0.613 176.372 175.800 -0.067 0.000 1.066 293 F CA -1.291 56.639 58.000 -0.116 0.000 1.002 293 F CB 0.968 39.907 39.000 -0.102 0.000 1.319 293 F HN -0.057 nan 8.300 nan 0.000 0.495 294 E N 0.000 120.365 120.200 0.275 0.000 2.725 294 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 294 E CA 0.000 56.475 56.400 0.126 0.000 0.976 294 E CB 0.000 29.760 29.700 0.101 0.000 0.812 294 E HN 0.000 nan 8.360 nan 0.000 0.440