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 1j3j_1_B DATA FIRST_RESID 1 DATA SEQUENCE MMEQVCDVFD IYAICACCKV ESKNEGKKNE VFNNYTFRGL GNKGVLPWKC DATA SEQUENCE NSLDMKYFRA VTTYVNESKY EKLKYKRCKY LXXXXXXXXX XXXXXXKLQN DATA SEQUENCE VVVMGRTNWE SIPKKFKPLS NRINVILSRT LKKEDFDEDV YIINKVEDLI DATA SEQUENCE VLLGKLNYYK CFIIGGSVVY QEFLEKKLIK KIYFTRINST YECDVFFPEI DATA SEQUENCE NENEYQIISV SDVYTSNNTT LDFIIYKKTN N 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.289 176.300 -0.019 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 M N 2.523 122.104 119.600 -0.031 0.000 3.596 2 M HA 0.153 4.633 4.480 -0.001 0.000 0.212 2 M C 0.156 176.337 176.300 -0.198 0.000 1.519 2 M CA 0.792 56.028 55.300 -0.107 0.000 1.670 2 M CB -1.279 31.226 32.600 -0.160 0.000 1.113 2 M HN 0.599 nan 8.290 nan 0.000 0.565 3 E N 0.662 120.793 120.200 -0.115 0.000 2.651 3 E HA 0.078 4.428 4.350 -0.001 0.000 0.208 3 E C -0.154 176.399 176.600 -0.080 0.000 0.997 3 E CA -0.037 56.318 56.400 -0.075 0.000 1.020 3 E CB 0.614 30.412 29.700 0.162 0.000 1.052 3 E HN 0.574 nan 8.360 nan 0.000 0.465 4 Q N 0.317 120.040 119.800 -0.128 0.000 2.462 4 Q HA 0.267 4.607 4.340 -0.001 0.000 0.247 4 Q C 0.833 176.795 176.000 -0.063 0.000 1.044 4 Q CA -0.318 55.458 55.803 -0.046 0.000 0.803 4 Q CB 1.618 30.343 28.738 -0.022 0.000 1.190 4 Q HN -0.133 nan 8.270 nan 0.000 0.507 5 V N 1.721 121.635 119.914 -0.000 0.000 2.265 5 V HA -0.486 3.633 4.120 -0.001 0.000 0.259 5 V C 2.561 178.719 176.094 0.106 0.000 1.084 5 V CA 2.950 65.313 62.300 0.105 0.000 1.076 5 V CB -1.148 30.765 31.823 0.150 0.000 0.680 5 V HN 1.108 nan 8.190 nan 0.000 0.452 6 C N 0.834 120.177 119.300 0.070 0.000 2.367 6 C HA -0.235 4.225 4.460 -0.001 0.000 0.276 6 C C 2.387 177.369 174.990 -0.013 0.000 1.195 6 C CA 1.400 60.449 59.018 0.052 0.000 1.756 6 C CB -1.674 26.115 27.740 0.081 0.000 2.046 6 C HN 0.691 nan 8.230 nan 0.000 0.453 7 D N 1.446 121.834 120.400 -0.020 0.000 2.097 7 D HA -0.080 4.559 4.640 -0.001 0.000 0.197 7 D C 2.461 178.710 176.300 -0.086 0.000 0.984 7 D CA 1.677 55.650 54.000 -0.046 0.000 0.826 7 D CB -0.747 40.033 40.800 -0.033 0.000 0.973 7 D HN 0.512 nan 8.370 nan 0.000 0.460 8 V N 0.964 120.806 119.914 -0.120 0.000 2.215 8 V HA -0.278 3.842 4.120 -0.001 0.000 0.249 8 V C 2.179 178.153 176.094 -0.199 0.000 1.054 8 V CA 1.690 63.845 62.300 -0.242 0.000 1.012 8 V CB -0.775 30.779 31.823 -0.448 0.000 0.639 8 V HN 0.064 nan 8.190 nan 0.000 0.448 9 F N -0.320 119.575 119.950 -0.091 0.000 2.797 9 F HA 0.176 4.702 4.527 -0.001 0.000 0.302 9 F C 0.724 176.535 175.800 0.018 0.000 1.130 9 F CA 0.192 58.208 58.000 0.026 0.000 1.387 9 F CB -0.219 38.848 39.000 0.112 0.000 1.107 9 F HN 0.226 nan 8.300 nan 0.000 0.577 10 D N 1.336 121.740 120.400 0.007 0.000 2.746 10 D HA -0.200 4.440 4.640 -0.001 0.000 0.241 10 D C -0.285 175.795 176.300 -0.367 0.000 1.140 10 D CA 0.610 54.476 54.000 -0.223 0.000 0.707 10 D CB -1.335 39.380 40.800 -0.142 0.000 1.034 10 D HN 0.226 nan 8.370 nan 0.000 0.423 11 I N 0.825 121.178 120.570 -0.361 0.000 2.331 11 I HA 0.268 4.438 4.170 -0.001 0.000 0.292 11 I C 0.202 176.061 176.117 -0.429 0.000 0.998 11 I CA -0.581 60.539 61.300 -0.300 0.000 1.267 11 I CB 0.713 38.667 38.000 -0.077 0.000 1.386 11 I HN -0.106 nan 8.210 nan 0.000 0.476 12 Y N 4.125 124.373 120.300 -0.088 0.000 2.562 12 Y HA 0.753 5.303 4.550 -0.001 0.000 0.343 12 Y C 0.184 176.205 175.900 0.201 0.000 1.025 12 Y CA -1.054 57.089 58.100 0.071 0.000 1.082 12 Y CB 1.922 40.398 38.460 0.027 0.000 1.264 12 Y HN 0.538 nan 8.280 nan 0.000 0.478 13 A N 2.435 125.574 122.820 0.532 0.000 2.365 13 A HA 0.823 5.143 4.320 -0.001 0.000 0.318 13 A C -1.490 176.442 177.584 0.580 0.000 1.091 13 A CA -0.745 51.584 52.037 0.487 0.000 0.763 13 A CB 1.023 20.253 19.000 0.383 0.000 1.248 13 A HN 0.774 nan 8.150 nan 0.000 0.442 14 I N 2.361 123.258 120.570 0.546 0.000 2.534 14 I HA 0.610 4.779 4.170 -0.001 0.000 0.288 14 I C -0.551 175.795 176.117 0.381 0.000 1.077 14 I CA -0.414 61.165 61.300 0.465 0.000 1.051 14 I CB 1.328 39.543 38.000 0.359 0.000 1.234 14 I HN 1.061 nan 8.210 nan 0.000 0.425 15 C N 4.555 123.963 119.300 0.179 0.000 3.318 15 C HA 1.025 5.485 4.460 -0.001 0.000 0.329 15 C C -0.700 174.205 174.990 -0.142 0.000 1.449 15 C CA -0.398 58.621 59.018 0.001 0.000 1.397 15 C CB 1.132 28.677 27.740 -0.326 0.000 1.810 15 C HN 1.013 nan 8.230 nan 0.000 0.449 16 A N 0.193 122.922 122.820 -0.152 0.000 2.442 16 A HA 0.765 5.084 4.320 -0.001 0.000 0.284 16 A C -0.842 176.704 177.584 -0.063 0.000 1.058 16 A CA -0.236 51.719 52.037 -0.137 0.000 0.738 16 A CB 0.474 19.546 19.000 0.121 0.000 1.242 16 A HN 1.287 nan 8.150 nan 0.000 0.421 17 C N 1.511 120.648 119.300 -0.272 0.000 2.561 17 C HA 0.845 5.305 4.460 -0.001 0.000 0.319 17 C C 0.773 175.860 174.990 0.161 0.000 1.198 17 C CA -0.792 58.251 59.018 0.040 0.000 1.665 17 C CB 0.452 28.195 27.740 0.004 0.000 2.258 17 C HN 1.127 nan 8.230 nan 0.000 0.493 18 C N 0.941 120.441 119.300 0.333 0.000 2.656 18 C HA 0.744 5.204 4.460 -0.001 0.000 0.404 18 C C -0.340 174.850 174.990 0.335 0.000 1.423 18 C CA -0.989 58.240 59.018 0.352 0.000 1.784 18 C CB 0.289 28.343 27.740 0.522 0.000 2.093 18 C HN 0.886 nan 8.230 nan 0.000 0.492 19 K N 0.487 121.026 120.400 0.231 0.000 2.118 19 K HA 0.635 4.954 4.320 -0.001 0.000 0.264 19 K C -0.906 175.778 176.600 0.140 0.000 1.000 19 K CA -0.365 55.949 56.287 0.044 0.000 0.929 19 K CB 1.390 33.836 32.500 -0.091 0.000 1.021 19 K HN 0.523 nan 8.250 nan 0.000 0.463 20 V N 2.239 122.209 119.914 0.093 0.000 2.532 20 V HA 0.109 4.229 4.120 -0.001 0.000 0.295 20 V C -0.119 176.023 176.094 0.080 0.000 1.041 20 V CA -0.706 61.682 62.300 0.147 0.000 0.926 20 V CB 1.292 33.208 31.823 0.154 0.000 0.992 20 V HN 0.811 nan 8.190 nan 0.000 0.457 21 E N 2.669 122.928 120.200 0.098 0.000 2.216 21 E HA 0.586 4.936 4.350 -0.001 0.000 0.279 21 E C -0.842 175.788 176.600 0.051 0.000 0.997 21 E CA -0.520 55.912 56.400 0.053 0.000 0.817 21 E CB 1.456 31.184 29.700 0.046 0.000 1.096 21 E HN 0.451 nan 8.360 nan 0.000 0.393 22 S N 3.079 118.793 115.700 0.023 0.000 2.456 22 S HA 0.146 4.616 4.470 -0.001 0.000 0.316 22 S C 0.652 175.261 174.600 0.014 0.000 1.089 22 S CA -0.973 57.236 58.200 0.016 0.000 1.101 22 S CB 1.318 64.515 63.200 -0.004 0.000 0.995 22 S HN 0.458 nan 8.310 nan 0.000 0.468 23 K N 2.667 123.080 120.400 0.021 0.000 2.089 23 K HA -0.184 4.136 4.320 -0.001 0.000 0.210 23 K C 1.834 178.439 176.600 0.008 0.000 1.048 23 K CA 1.389 57.686 56.287 0.017 0.000 0.926 23 K CB -0.467 32.046 32.500 0.021 0.000 0.714 23 K HN 0.561 nan 8.250 nan 0.000 0.448 24 N N 1.265 119.967 118.700 0.004 0.000 2.094 24 N HA -0.189 4.551 4.740 -0.001 0.000 0.191 24 N C -0.172 175.334 175.510 -0.005 0.000 1.023 24 N CA 1.395 54.444 53.050 -0.002 0.000 0.857 24 N CB 0.202 38.685 38.487 -0.006 0.000 1.013 24 N HN 0.117 nan 8.380 nan 0.000 0.426 25 E N -2.458 117.737 120.200 -0.008 0.000 2.343 25 E HA 0.452 4.802 4.350 -0.001 0.000 0.288 25 E C 0.204 176.798 176.600 -0.011 0.000 0.907 25 E CA -0.128 56.265 56.400 -0.011 0.000 0.792 25 E CB 0.925 30.613 29.700 -0.019 0.000 1.275 25 E HN 0.078 nan 8.360 nan 0.000 0.402 26 G N 3.760 112.556 108.800 -0.006 0.000 2.430 26 G HA2 0.000 3.960 3.960 -0.001 0.000 0.216 26 G HA3 0.000 3.960 3.960 -0.001 0.000 0.216 26 G C 0.202 175.099 174.900 -0.006 0.000 1.146 26 G CA 0.447 45.544 45.100 -0.005 0.000 0.793 26 G HN 0.317 nan 8.290 nan 0.000 0.537 27 K N -0.866 119.531 120.400 -0.004 0.000 2.263 27 K HA 0.419 4.739 4.320 -0.001 0.000 0.249 27 K C -0.582 176.029 176.600 0.018 0.000 1.076 27 K CA -1.027 55.266 56.287 0.010 0.000 0.884 27 K CB 1.173 33.678 32.500 0.009 0.000 1.394 27 K HN -0.066 nan 8.250 nan 0.000 0.476 28 K N 1.477 121.919 120.400 0.069 0.000 3.939 28 K HA -0.137 4.183 4.320 -0.001 0.000 0.281 28 K C -0.743 175.864 176.600 0.013 0.000 0.981 28 K CA 0.218 56.572 56.287 0.112 0.000 0.833 28 K CB -1.750 30.786 32.500 0.061 0.000 1.501 28 K HN 0.669 nan 8.250 nan 0.000 0.445 29 N N 2.070 120.723 118.700 -0.078 0.000 2.345 29 N HA -0.074 4.666 4.740 -0.001 0.000 0.243 29 N C 1.362 176.519 175.510 -0.589 0.000 1.246 29 N CA 0.208 52.971 53.050 -0.478 0.000 0.863 29 N CB 0.539 38.452 38.487 -0.958 0.000 1.096 29 N HN 0.344 nan 8.380 nan 0.000 0.446 30 E N 0.111 120.068 120.200 -0.405 0.000 2.122 30 E HA 0.014 4.363 4.350 -0.001 0.000 0.190 30 E C -0.119 176.270 176.600 -0.352 0.000 0.977 30 E CA 0.821 57.052 56.400 -0.282 0.000 0.820 30 E CB 0.442 30.047 29.700 -0.159 0.000 0.770 30 E HN 0.259 nan 8.360 nan 0.000 0.462 31 V N 1.656 121.297 119.914 -0.455 0.000 2.577 31 V HA 0.299 4.418 4.120 -0.001 0.000 0.303 31 V C -0.786 175.049 176.094 -0.433 0.000 1.042 31 V CA -0.627 61.478 62.300 -0.325 0.000 0.872 31 V CB 1.162 32.899 31.823 -0.143 0.000 0.998 31 V HN -0.051 nan 8.190 nan 0.000 0.423 32 F N 3.346 123.292 119.950 -0.007 0.000 2.541 32 F HA 0.813 5.338 4.527 -0.003 0.000 0.331 32 F C 0.357 176.169 175.800 0.021 0.000 1.057 32 F CA -0.503 57.490 58.000 -0.012 0.000 0.975 32 F CB 2.131 41.118 39.000 -0.021 0.000 1.246 32 F HN 0.783 nan 8.300 nan 0.000 0.484 33 N N -1.816 117.044 118.700 0.265 0.000 3.356 33 N HA 0.182 4.922 4.740 -0.001 0.000 0.246 33 N C -0.515 175.126 175.510 0.218 0.000 1.480 33 N CA -0.772 52.395 53.050 0.195 0.000 0.877 33 N CB 0.280 38.860 38.487 0.156 0.000 1.431 33 N HN 0.210 nan 8.380 nan 0.000 0.500 34 N N -0.980 117.840 118.700 0.200 0.000 2.137 34 N HA -0.192 4.547 4.740 -0.001 0.000 0.190 34 N C 0.773 176.451 175.510 0.281 0.000 1.017 34 N CA 1.315 54.495 53.050 0.215 0.000 0.859 34 N CB -0.526 38.061 38.487 0.166 0.000 1.002 34 N HN 0.543 nan 8.380 nan 0.000 0.428 35 Y N 2.208 122.583 120.300 0.125 0.000 2.497 35 Y HA -0.090 4.459 4.550 -0.002 0.000 0.292 35 Y C 2.099 178.068 175.900 0.116 0.000 1.137 35 Y CA 0.837 59.015 58.100 0.130 0.000 1.285 35 Y CB -0.520 37.995 38.460 0.093 0.000 0.991 35 Y HN -0.004 nan 8.280 nan 0.000 0.556 36 T N 0.243 114.827 114.554 0.049 0.000 2.737 36 T HA -0.229 4.120 4.350 -0.001 0.000 0.269 36 T C 0.255 174.736 174.700 -0.365 0.000 1.040 36 T CA 1.288 63.273 62.100 -0.190 0.000 1.142 36 T CB -0.562 68.154 68.868 -0.253 0.000 0.861 36 T HN 0.116 nan 8.240 nan 0.000 0.456 37 F N 2.303 122.304 119.950 0.085 0.000 2.451 37 F HA 0.342 4.868 4.527 -0.001 0.000 0.356 37 F C 1.331 177.273 175.800 0.238 0.000 1.178 37 F CA -0.804 57.299 58.000 0.173 0.000 1.210 37 F CB 0.138 39.300 39.000 0.269 0.000 1.504 37 F HN 0.087 nan 8.300 nan 0.000 0.598 38 R N -0.032 120.603 120.500 0.224 0.000 2.541 38 R HA 0.307 4.646 4.340 -0.001 0.000 0.332 38 R C 0.833 177.375 176.300 0.402 0.000 0.951 38 R CA -0.258 56.005 56.100 0.272 0.000 1.136 38 R CB 0.092 30.375 30.300 -0.028 0.000 1.449 38 R HN 0.469 nan 8.270 nan 0.000 0.531 39 G N 1.407 110.435 108.800 0.379 0.000 2.299 39 G HA2 0.211 4.171 3.960 -0.001 0.000 0.256 39 G HA3 0.211 4.171 3.960 -0.001 0.000 0.256 39 G C 0.300 175.349 174.900 0.250 0.000 1.259 39 G CA -0.314 44.986 45.100 0.334 0.000 0.943 39 G HN 0.128 nan 8.290 nan 0.000 0.479 40 L N 2.283 123.553 121.223 0.079 0.000 2.349 40 L HA 0.400 4.740 4.340 -0.001 0.000 0.200 40 L C 1.438 178.243 176.870 -0.108 0.000 1.064 40 L CA 0.795 55.679 54.840 0.073 0.000 0.821 40 L CB 0.238 42.384 42.059 0.145 0.000 1.027 40 L HN 0.675 nan 8.230 nan 0.000 0.476 41 G N -0.879 107.801 108.800 -0.200 0.000 2.660 41 G HA2 0.386 4.346 3.960 -0.001 0.000 0.290 41 G HA3 0.386 4.346 3.960 -0.001 0.000 0.290 41 G C -2.061 172.692 174.900 -0.246 0.000 1.432 41 G CA -0.358 44.586 45.100 -0.261 0.000 0.807 41 G HN -0.031 nan 8.290 nan 0.000 0.485 42 N N -0.317 118.250 118.700 -0.221 0.000 2.500 42 N HA 0.367 5.107 4.740 -0.001 0.000 0.291 42 N C -0.446 174.988 175.510 -0.128 0.000 1.092 42 N CA -0.645 52.310 53.050 -0.157 0.000 0.890 42 N CB 1.086 39.503 38.487 -0.116 0.000 1.466 42 N HN 0.640 nan 8.380 nan 0.000 0.507 43 K N 2.831 123.174 120.400 -0.096 0.000 3.653 43 K HA -0.202 4.118 4.320 -0.001 0.000 0.275 43 K C 0.760 177.310 176.600 -0.083 0.000 0.962 43 K CA 0.794 57.038 56.287 -0.072 0.000 0.773 43 K CB -1.668 30.799 32.500 -0.054 0.000 1.463 43 K HN 1.043 nan 8.250 nan 0.000 0.450 44 G N -1.648 107.099 108.800 -0.089 0.000 2.220 44 G HA2 -0.367 3.593 3.960 -0.001 0.000 0.269 44 G HA3 -0.367 3.593 3.960 -0.001 0.000 0.269 44 G C 0.273 175.097 174.900 -0.127 0.000 0.977 44 G CA 0.570 45.616 45.100 -0.090 0.000 0.634 44 G HN 1.051 nan 8.290 nan 0.000 0.539 45 V N -2.653 117.162 119.914 -0.165 0.000 3.156 45 V HA 0.837 4.956 4.120 -0.001 0.000 0.311 45 V C 0.851 176.739 176.094 -0.344 0.000 1.208 45 V CA -1.697 60.466 62.300 -0.228 0.000 1.063 45 V CB 1.573 33.273 31.823 -0.204 0.000 1.098 45 V HN 0.378 nan 8.190 nan 0.000 0.452 46 L N 1.199 122.123 121.223 -0.498 0.000 2.456 46 L HA 0.254 4.593 4.340 -0.001 0.000 0.272 46 L C -1.530 174.835 176.870 -0.842 0.000 1.189 46 L CA -1.044 53.264 54.840 -0.886 0.000 0.846 46 L CB 0.617 41.901 42.059 -1.292 0.000 1.111 46 L HN 0.511 nan 8.230 nan 0.000 0.475 47 P HA -0.143 nan 4.420 nan 0.000 0.220 47 P C 0.580 177.589 177.300 -0.484 0.000 1.148 47 P CA 1.247 64.100 63.100 -0.411 0.000 0.803 47 P CB 0.055 31.696 31.700 -0.099 0.000 0.782 48 W N -1.594 119.323 121.300 -0.640 0.000 3.239 48 W HA 0.488 5.148 4.660 -0.000 0.000 0.368 48 W C 1.074 177.407 176.519 -0.311 0.000 1.154 48 W CA -0.393 56.473 57.345 -0.798 0.000 1.860 48 W CB -0.591 28.248 29.460 -1.034 0.000 1.094 48 W HN -0.144 nan 8.180 nan 0.000 0.643 49 K N -0.154 119.950 120.400 -0.493 0.000 10.392 49 K HA -0.404 3.916 4.320 -0.001 0.000 0.519 49 K C 0.022 176.481 176.600 -0.235 0.000 0.376 49 K CA 2.498 58.608 56.287 -0.294 0.000 1.951 49 K CB -1.716 30.723 32.500 -0.101 0.000 0.744 49 K HN 0.523 nan 8.250 nan 0.000 1.160 50 C N 0.610 119.909 119.300 -0.002 0.000 3.239 50 C HA 0.720 5.180 4.460 -0.001 0.000 0.329 50 C C -1.976 173.177 174.990 0.271 0.000 1.252 50 C CA -0.238 58.841 59.018 0.101 0.000 1.323 50 C CB 2.011 29.767 27.740 0.027 0.000 1.663 50 C HN 0.581 nan 8.230 nan 0.000 0.487 51 N N 1.936 120.775 118.700 0.231 0.000 2.571 51 N HA 0.201 4.941 4.740 -0.001 0.000 0.286 51 N C 0.729 176.289 175.510 0.083 0.000 1.138 51 N CA 0.478 53.607 53.050 0.132 0.000 0.859 51 N CB 2.274 40.787 38.487 0.043 0.000 1.414 51 N HN 1.002 nan 8.380 nan 0.000 0.529 52 S N 2.816 118.544 115.700 0.047 0.000 2.399 52 S HA -0.149 4.320 4.470 -0.001 0.000 0.231 52 S C 1.824 176.440 174.600 0.028 0.000 1.022 52 S CA 0.549 58.765 58.200 0.027 0.000 0.983 52 S CB -0.062 63.146 63.200 0.013 0.000 0.803 52 S HN 0.484 nan 8.310 nan 0.000 0.480 53 L N 2.560 123.799 121.223 0.027 0.000 2.027 53 L HA 0.014 4.354 4.340 -0.001 0.000 0.206 53 L C 2.133 179.079 176.870 0.126 0.000 1.074 53 L CA 2.330 57.186 54.840 0.027 0.000 0.745 53 L CB -0.949 41.108 42.059 -0.004 0.000 0.898 53 L HN 0.350 nan 8.230 nan 0.000 0.433 54 D N -1.396 119.105 120.400 0.169 0.000 2.178 54 D HA -0.266 4.374 4.640 -0.001 0.000 0.202 54 D C 2.157 178.611 176.300 0.257 0.000 0.974 54 D CA 1.254 55.430 54.000 0.292 0.000 0.841 54 D CB -0.002 40.908 40.800 0.184 0.000 0.953 54 D HN 0.323 nan 8.370 nan 0.000 0.478 55 M N 0.487 120.178 119.600 0.152 0.000 2.086 55 M HA -0.098 4.382 4.480 -0.001 0.000 0.261 55 M C 1.963 178.329 176.300 0.109 0.000 1.067 55 M CA 1.684 57.053 55.300 0.114 0.000 1.116 55 M CB -0.283 32.331 32.600 0.024 0.000 1.348 55 M HN -0.101 nan 8.290 nan 0.000 0.407 56 K N -1.472 118.962 120.400 0.057 0.000 2.057 56 K HA -0.229 4.090 4.320 -0.001 0.000 0.207 56 K C 2.130 178.715 176.600 -0.025 0.000 1.049 56 K CA 1.701 57.986 56.287 -0.003 0.000 0.931 56 K CB -0.491 31.992 32.500 -0.028 0.000 0.714 56 K HN 0.479 nan 8.250 nan 0.000 0.440 57 Y N 0.554 120.771 120.300 -0.138 0.000 2.114 57 Y HA -0.257 4.293 4.550 0.000 0.000 0.284 57 Y C 1.961 177.757 175.900 -0.173 0.000 1.143 57 Y CA 1.850 59.785 58.100 -0.274 0.000 1.135 57 Y CB -0.718 37.454 38.460 -0.481 0.000 0.980 57 Y HN 0.140 nan 8.280 nan 0.000 0.499 58 F N 1.183 121.052 119.950 -0.136 0.000 2.065 58 F HA -0.267 4.259 4.527 -0.001 0.000 0.298 58 F C 2.718 178.335 175.800 -0.304 0.000 1.112 58 F CA 2.501 60.367 58.000 -0.224 0.000 1.212 58 F CB -0.735 38.226 39.000 -0.064 0.000 0.975 58 F HN 0.042 nan 8.300 nan 0.000 0.476 59 R N 0.369 120.690 120.500 -0.298 0.000 2.073 59 R HA -0.138 4.202 4.340 -0.001 0.000 0.234 59 R C 2.375 178.444 176.300 -0.385 0.000 1.134 59 R CA 1.483 57.360 56.100 -0.373 0.000 0.952 59 R CB -0.794 29.422 30.300 -0.139 0.000 0.850 59 R HN 0.382 nan 8.270 nan 0.000 0.433 60 A N 0.254 122.879 122.820 -0.324 0.000 1.940 60 A HA -0.106 4.214 4.320 -0.001 0.000 0.219 60 A C 2.252 179.612 177.584 -0.374 0.000 1.176 60 A CA 1.671 53.535 52.037 -0.290 0.000 0.631 60 A CB -0.454 18.390 19.000 -0.259 0.000 0.814 60 A HN 0.259 nan 8.150 nan 0.000 0.446 61 V N 0.330 119.867 119.914 -0.629 0.000 2.379 61 V HA -0.179 3.940 4.120 -0.001 0.000 0.245 61 V C 2.905 178.529 176.094 -0.784 0.000 1.044 61 V CA 2.287 64.139 62.300 -0.747 0.000 1.036 61 V CB -1.128 30.027 31.823 -1.114 0.000 0.664 61 V HN 0.826 nan 8.190 nan 0.000 0.453 62 T N -2.031 111.962 114.554 -0.935 0.000 3.055 62 T HA -0.122 4.228 4.350 -0.001 0.000 0.265 62 T C 1.597 176.139 174.700 -0.262 0.000 1.111 62 T CA 1.519 63.141 62.100 -0.797 0.000 1.118 62 T CB -0.374 67.937 68.868 -0.927 0.000 0.909 62 T HN 0.605 nan 8.240 nan 0.000 0.501 63 T N -2.256 112.167 114.554 -0.218 0.000 3.001 63 T HA 0.218 4.568 4.350 -0.001 0.000 0.251 63 T C 0.353 175.053 174.700 -0.001 0.000 1.040 63 T CA -0.740 61.312 62.100 -0.079 0.000 0.985 63 T CB -0.675 68.133 68.868 -0.098 0.000 1.011 63 T HN 0.412 nan 8.240 nan 0.000 0.509 64 Y N 2.649 122.897 120.300 -0.087 0.000 2.526 64 Y HA 0.466 5.015 4.550 -0.000 0.000 0.330 64 Y C -0.858 175.062 175.900 0.033 0.000 1.156 64 Y CA -0.692 57.382 58.100 -0.043 0.000 1.419 64 Y CB 0.448 38.875 38.460 -0.055 0.000 1.250 64 Y HN 0.052 nan 8.280 nan 0.000 0.540 65 V N 6.763 126.104 119.914 -0.955 0.000 2.808 65 V HA 0.257 4.376 4.120 -0.001 0.000 0.308 65 V C -0.952 174.367 176.094 -1.291 0.000 1.099 65 V CA -1.342 60.283 62.300 -1.126 0.000 0.920 65 V CB 1.980 33.426 31.823 -0.628 0.000 1.014 65 V HN 0.822 nan 8.190 nan 0.000 0.425 66 N N 2.712 120.546 118.700 -1.444 0.000 2.564 66 N HA 0.295 5.035 4.740 -0.001 0.000 0.248 66 N C 0.702 175.883 175.510 -0.549 0.000 0.986 66 N CA -0.279 52.352 53.050 -0.699 0.000 0.921 66 N CB 1.891 40.216 38.487 -0.270 0.000 1.136 66 N HN 0.785 nan 8.380 nan 0.000 0.509 67 E N 0.817 120.809 120.200 -0.347 0.000 2.106 67 E HA -0.164 4.186 4.350 -0.001 0.000 0.192 67 E C 1.649 178.243 176.600 -0.010 0.000 0.984 67 E CA 1.365 57.666 56.400 -0.166 0.000 0.806 67 E CB 0.121 29.737 29.700 -0.139 0.000 0.750 67 E HN 0.729 nan 8.360 nan 0.000 0.458 68 S N 1.363 117.049 115.700 -0.023 0.000 2.419 68 S HA -0.167 4.303 4.470 -0.001 0.000 0.235 68 S C 1.552 176.184 174.600 0.052 0.000 1.019 68 S CA 1.085 59.295 58.200 0.017 0.000 0.982 68 S CB -0.211 62.994 63.200 0.009 0.000 0.789 68 S HN 0.131 nan 8.310 nan 0.000 0.490 69 K N -0.405 120.049 120.400 0.089 0.000 2.446 69 K HA 0.202 4.522 4.320 -0.001 0.000 0.203 69 K C 0.717 177.455 176.600 0.230 0.000 1.027 69 K CA -0.116 56.261 56.287 0.151 0.000 1.166 69 K CB 0.008 32.639 32.500 0.217 0.000 0.869 69 K HN 0.471 nan 8.250 nan 0.000 0.504 70 Y N 1.517 121.862 120.300 0.076 0.000 2.448 70 Y HA 0.061 4.610 4.550 -0.001 0.000 0.289 70 Y C 1.375 177.301 175.900 0.043 0.000 1.114 70 Y CA 1.037 59.189 58.100 0.087 0.000 1.235 70 Y CB 0.470 38.951 38.460 0.036 0.000 1.045 70 Y HN 0.047 nan 8.280 nan 0.000 0.554 71 E N -0.195 119.863 120.200 -0.237 0.000 2.442 71 E HA -0.063 4.287 4.350 -0.001 0.000 0.195 71 E C 1.641 178.137 176.600 -0.174 0.000 1.030 71 E CA 0.138 56.355 56.400 -0.304 0.000 0.869 71 E CB 0.148 29.752 29.700 -0.160 0.000 0.857 71 E HN 0.477 nan 8.360 nan 0.000 0.505 72 K N 0.334 120.669 120.400 -0.109 0.000 2.288 72 K HA -0.030 4.290 4.320 -0.001 0.000 0.201 72 K C 1.880 178.457 176.600 -0.039 0.000 1.048 72 K CA 0.659 56.921 56.287 -0.042 0.000 0.956 72 K CB 0.208 32.702 32.500 -0.009 0.000 0.746 72 K HN 0.150 nan 8.250 nan 0.000 0.461 73 L N 0.382 121.522 121.223 -0.138 0.000 2.221 73 L HA 0.018 4.357 4.340 -0.001 0.000 0.202 73 L C 2.469 179.164 176.870 -0.291 0.000 1.074 73 L CA 0.553 55.278 54.840 -0.191 0.000 0.795 73 L CB -0.264 41.700 42.059 -0.159 0.000 0.960 73 L HN 0.024 nan 8.230 nan 0.000 0.458 74 K N -0.242 119.856 120.400 -0.503 0.000 2.147 74 K HA -0.232 4.088 4.320 -0.001 0.000 0.205 74 K C 2.239 178.750 176.600 -0.149 0.000 1.049 74 K CA 1.259 57.293 56.287 -0.421 0.000 0.936 74 K CB -0.119 32.045 32.500 -0.561 0.000 0.722 74 K HN 0.054 nan 8.250 nan 0.000 0.446 75 Y N 1.854 122.011 120.300 -0.239 0.000 2.036 75 Y HA -0.253 4.297 4.550 -0.001 0.000 0.273 75 Y C 1.863 177.692 175.900 -0.119 0.000 1.135 75 Y CA 2.148 60.159 58.100 -0.149 0.000 1.106 75 Y CB -0.223 38.164 38.460 -0.122 0.000 0.976 75 Y HN -0.023 nan 8.280 nan 0.000 0.483 76 K N -0.366 119.941 120.400 -0.155 0.000 2.097 76 K HA -0.105 4.215 4.320 -0.001 0.000 0.205 76 K C 2.230 178.712 176.600 -0.197 0.000 1.050 76 K CA 1.319 57.475 56.287 -0.219 0.000 0.938 76 K CB -0.191 32.233 32.500 -0.127 0.000 0.718 76 K HN 0.209 nan 8.250 nan 0.000 0.442 77 R N 0.390 120.756 120.500 -0.223 0.000 2.082 77 R HA -0.154 4.186 4.340 -0.001 0.000 0.234 77 R C 2.467 178.659 176.300 -0.179 0.000 1.136 77 R CA 1.886 57.812 56.100 -0.289 0.000 0.935 77 R CB -0.942 29.147 30.300 -0.352 0.000 0.842 77 R HN 0.273 nan 8.270 nan 0.000 0.430 78 C N 0.727 119.936 119.300 -0.151 0.000 2.401 78 C HA -0.116 4.343 4.460 -0.001 0.000 0.276 78 C C 2.527 177.435 174.990 -0.136 0.000 1.233 78 C CA 0.634 59.587 59.018 -0.109 0.000 1.753 78 C CB -0.709 26.977 27.740 -0.090 0.000 2.029 78 C HN 0.491 nan 8.230 nan 0.000 0.478 79 K N -0.978 119.299 120.400 -0.205 0.000 2.362 79 K HA -0.163 4.157 4.320 -0.001 0.000 0.200 79 K C 1.783 178.326 176.600 -0.095 0.000 1.046 79 K CA 1.189 57.346 56.287 -0.217 0.000 0.952 79 K CB -0.134 32.126 32.500 -0.401 0.000 0.753 79 K HN 0.721 nan 8.250 nan 0.000 0.466 80 Y N 0.627 120.813 120.300 -0.190 0.000 2.382 80 Y HA 0.161 4.711 4.550 -0.000 0.000 0.292 80 Y C 0.468 176.333 175.900 -0.058 0.000 1.151 80 Y CA -0.106 57.912 58.100 -0.136 0.000 1.198 80 Y CB -0.214 38.131 38.460 -0.191 0.000 1.195 80 Y HN -0.181 nan 8.280 nan 0.000 0.530 98 L N 2.363 123.496 121.223 -0.151 0.000 2.700 98 L HA 0.045 4.384 4.340 -0.001 0.000 0.276 98 L C -0.262 176.537 176.870 -0.118 0.000 1.200 98 L CA 1.613 56.335 54.840 -0.197 0.000 0.951 98 L CB -0.038 41.815 42.059 -0.344 0.000 1.226 98 L HN 0.554 nan 8.230 nan 0.000 0.489 99 Q N 3.653 123.436 119.800 -0.028 0.000 2.416 99 Q HA 0.501 4.841 4.340 -0.001 0.000 0.279 99 Q C -0.668 175.421 176.000 0.147 0.000 1.101 99 Q CA -1.081 54.745 55.803 0.038 0.000 0.830 99 Q CB 1.712 30.475 28.738 0.041 0.000 1.402 99 Q HN 0.609 nan 8.270 nan 0.000 0.445 100 N N -0.242 118.566 118.700 0.180 0.000 2.458 100 N HA 0.403 5.143 4.740 -0.001 0.000 0.271 100 N C -1.041 174.591 175.510 0.203 0.000 1.210 100 N CA -0.249 52.966 53.050 0.275 0.000 0.978 100 N CB 1.423 40.129 38.487 0.365 0.000 1.206 100 N HN 0.172 nan 8.380 nan 0.000 0.536 101 V N 1.062 121.076 119.914 0.167 0.000 2.483 101 V HA 0.319 4.438 4.120 -0.001 0.000 0.295 101 V C 0.070 176.231 176.094 0.111 0.000 1.035 101 V CA -0.764 61.569 62.300 0.055 0.000 0.896 101 V CB 1.576 33.300 31.823 -0.165 0.000 0.986 101 V HN 0.479 nan 8.190 nan 0.000 0.447 102 V N 3.252 123.228 119.914 0.102 0.000 2.305 102 V HA 0.549 4.668 4.120 -0.001 0.000 0.275 102 V C -0.358 175.793 176.094 0.095 0.000 1.020 102 V CA -0.661 61.722 62.300 0.139 0.000 0.811 102 V CB 0.996 32.909 31.823 0.150 0.000 1.031 102 V HN 0.453 nan 8.190 nan 0.000 0.439 103 V N 7.645 127.589 119.914 0.049 0.000 2.488 103 V HA 0.561 4.680 4.120 -0.001 0.000 0.277 103 V C 0.445 176.547 176.094 0.014 0.000 1.046 103 V CA 0.089 62.393 62.300 0.006 0.000 0.986 103 V CB 0.907 32.687 31.823 -0.071 0.000 0.989 103 V HN 1.056 nan 8.190 nan 0.000 0.475 104 M N 3.934 123.556 119.600 0.035 0.000 2.846 104 M HA 0.913 5.393 4.480 -0.001 0.000 0.282 104 M C 0.009 176.325 176.300 0.027 0.000 1.266 104 M CA -0.677 54.641 55.300 0.030 0.000 0.766 104 M CB 2.041 34.700 32.600 0.099 0.000 1.739 104 M HN 0.528 nan 8.290 nan 0.000 0.442 105 G N -0.120 108.690 108.800 0.018 0.000 2.521 105 G HA2 0.491 4.451 3.960 -0.001 0.000 0.323 105 G HA3 0.491 4.451 3.960 -0.001 0.000 0.323 105 G C -0.032 174.911 174.900 0.072 0.000 1.211 105 G CA -0.697 44.416 45.100 0.022 0.000 0.979 105 G HN 0.942 nan 8.290 nan 0.000 0.490 106 R N -1.080 119.453 120.500 0.056 0.000 2.062 106 R HA -0.070 4.270 4.340 -0.001 0.000 0.231 106 R C 2.548 178.929 176.300 0.134 0.000 1.136 106 R CA 1.995 58.156 56.100 0.101 0.000 0.948 106 R CB -0.672 29.663 30.300 0.059 0.000 0.845 106 R HN 0.525 nan 8.270 nan 0.000 0.430 107 T N 1.007 115.602 114.554 0.069 0.000 2.778 107 T HA -0.156 4.194 4.350 -0.001 0.000 0.269 107 T C 1.451 176.170 174.700 0.032 0.000 1.050 107 T CA 1.671 63.797 62.100 0.043 0.000 1.137 107 T CB -0.395 68.478 68.868 0.008 0.000 0.860 107 T HN 0.329 nan 8.240 nan 0.000 0.468 108 N N 0.333 119.056 118.700 0.038 0.000 2.109 108 N HA -0.079 4.661 4.740 -0.001 0.000 0.188 108 N C 1.554 177.096 175.510 0.053 0.000 1.034 108 N CA 1.103 54.161 53.050 0.013 0.000 0.846 108 N CB -0.389 38.096 38.487 -0.003 0.000 1.010 108 N HN 0.546 nan 8.380 nan 0.000 0.425 109 W N 1.885 123.159 121.300 -0.043 0.000 2.350 109 W HA -0.113 4.546 4.660 -0.001 0.000 0.289 109 W C 0.758 177.273 176.519 -0.006 0.000 1.215 109 W CA 1.168 58.495 57.345 -0.031 0.000 1.236 109 W CB -0.106 29.322 29.460 -0.054 0.000 1.130 109 W HN 0.239 nan 8.180 nan 0.000 0.541 110 E N 0.102 120.352 120.200 0.084 0.000 2.358 110 E HA -0.139 4.211 4.350 -0.001 0.000 0.195 110 E C 2.355 178.901 176.600 -0.091 0.000 1.010 110 E CA 1.327 57.730 56.400 0.006 0.000 0.856 110 E CB -0.040 29.726 29.700 0.109 0.000 0.795 110 E HN 0.232 nan 8.360 nan 0.000 0.504 111 S N 0.699 116.338 115.700 -0.101 0.000 2.425 111 S HA 0.002 4.472 4.470 -0.001 0.000 0.225 111 S C 1.093 175.606 174.600 -0.145 0.000 1.024 111 S CA -0.148 57.984 58.200 -0.113 0.000 0.951 111 S CB -0.349 62.784 63.200 -0.112 0.000 0.796 111 S HN 0.056 nan 8.310 nan 0.000 0.498 112 I N 3.502 123.948 120.570 -0.207 0.000 2.752 112 I HA 0.146 4.316 4.170 -0.001 0.000 0.289 112 I C -2.026 173.992 176.117 -0.164 0.000 1.197 112 I CA -1.849 59.330 61.300 -0.201 0.000 1.432 112 I CB -0.021 37.790 38.000 -0.315 0.000 1.359 112 I HN 0.108 nan 8.210 nan 0.000 0.571 113 P HA -0.001 nan 4.420 nan 0.000 0.278 113 P C -0.031 177.198 177.300 -0.118 0.000 1.270 113 P CA -0.020 63.077 63.100 -0.005 0.000 0.800 113 P CB 0.541 32.358 31.700 0.195 0.000 1.142 114 K N 0.158 120.462 120.400 -0.160 0.000 1.995 114 K HA -0.007 4.312 4.320 -0.001 0.000 0.207 114 K C 1.705 178.170 176.600 -0.225 0.000 1.041 114 K CA 1.649 57.835 56.287 -0.169 0.000 0.942 114 K CB -0.738 31.679 32.500 -0.138 0.000 0.731 114 K HN 0.216 nan 8.250 nan 0.000 0.439 115 K N 0.136 120.304 120.400 -0.388 0.000 2.211 115 K HA -0.076 4.244 4.320 -0.001 0.000 0.204 115 K C 1.231 177.567 176.600 -0.441 0.000 1.047 115 K CA 1.175 57.171 56.287 -0.486 0.000 0.935 115 K CB -0.239 31.821 32.500 -0.735 0.000 0.728 115 K HN 0.092 nan 8.250 nan 0.000 0.452 116 F N 1.152 121.056 119.950 -0.076 0.000 2.765 116 F HA 0.146 4.673 4.527 -0.000 0.000 0.302 116 F C 0.286 176.019 175.800 -0.112 0.000 1.111 116 F CA 0.128 58.081 58.000 -0.078 0.000 1.359 116 F CB -0.007 38.947 39.000 -0.077 0.000 1.097 116 F HN -0.293 nan 8.300 nan 0.000 0.577 117 K N 2.105 122.481 120.400 -0.039 0.000 2.244 117 K HA 0.361 4.681 4.320 -0.001 0.000 0.260 117 K C -2.311 174.308 176.600 0.031 0.000 0.951 117 K CA -1.794 54.414 56.287 -0.131 0.000 0.826 117 K CB 1.589 33.808 32.500 -0.468 0.000 1.108 117 K HN -0.134 nan 8.250 nan 0.000 0.433 118 P HA 0.190 nan 4.420 nan 0.000 0.279 118 P C -0.529 176.833 177.300 0.104 0.000 1.282 118 P CA -0.607 62.597 63.100 0.173 0.000 0.788 118 P CB 0.615 32.465 31.700 0.251 0.000 1.139 119 L N 0.599 121.892 121.223 0.117 0.000 2.418 119 L HA 0.117 4.457 4.340 -0.001 0.000 0.274 119 L C 1.162 178.074 176.870 0.070 0.000 1.135 119 L CA -0.392 54.505 54.840 0.095 0.000 0.870 119 L CB -0.165 41.958 42.059 0.105 0.000 1.154 119 L HN 0.402 nan 8.230 nan 0.000 0.462 120 S N 2.092 117.827 115.700 0.060 0.000 2.560 120 S HA 0.082 4.551 4.470 -0.001 0.000 0.284 120 S C 0.580 175.188 174.600 0.014 0.000 1.327 120 S CA -0.312 57.911 58.200 0.039 0.000 1.055 120 S CB 0.196 63.421 63.200 0.041 0.000 0.868 120 S HN 0.900 nan 8.310 nan 0.000 0.506 121 N N 0.239 118.946 118.700 0.011 0.000 2.741 121 N HA -0.185 4.554 4.740 -0.001 0.000 0.250 121 N C -0.654 174.861 175.510 0.008 0.000 1.115 121 N CA 0.548 53.598 53.050 0.000 0.000 0.724 121 N CB -0.955 37.523 38.487 -0.015 0.000 1.090 121 N HN 0.684 nan 8.380 nan 0.000 0.558 122 R N 0.200 120.714 120.500 0.023 0.000 2.651 122 R HA 0.497 4.836 4.340 -0.001 0.000 0.278 122 R C -0.669 175.658 176.300 0.043 0.000 1.010 122 R CA -0.706 55.418 56.100 0.040 0.000 0.896 122 R CB 1.663 31.984 30.300 0.034 0.000 1.211 122 R HN 0.062 nan 8.270 nan 0.000 0.456 123 I N 3.135 123.740 120.570 0.058 0.000 2.260 123 I HA 0.089 4.259 4.170 -0.001 0.000 0.297 123 I C -0.109 176.025 176.117 0.029 0.000 1.143 123 I CA -0.098 61.225 61.300 0.038 0.000 1.271 123 I CB 0.069 38.132 38.000 0.104 0.000 1.461 123 I HN 0.364 nan 8.210 nan 0.000 0.530 124 N N 5.870 124.569 118.700 -0.003 0.000 2.452 124 N HA 0.211 4.951 4.740 -0.001 0.000 0.266 124 N C -0.546 174.931 175.510 -0.055 0.000 1.209 124 N CA -0.149 52.914 53.050 0.022 0.000 0.929 124 N CB 1.714 40.265 38.487 0.107 0.000 1.063 124 N HN 0.238 nan 8.380 nan 0.000 0.472 125 V N 3.508 123.414 119.914 -0.014 0.000 2.919 125 V HA 0.607 4.727 4.120 -0.001 0.000 0.316 125 V C 0.117 176.160 176.094 -0.085 0.000 1.077 125 V CA -0.734 61.546 62.300 -0.033 0.000 0.977 125 V CB 2.152 33.985 31.823 0.016 0.000 1.039 125 V HN 0.502 nan 8.190 nan 0.000 0.441 126 I N 2.529 123.022 120.570 -0.128 0.000 2.656 126 I HA 0.389 4.558 4.170 -0.001 0.000 0.292 126 I C -1.488 174.578 176.117 -0.084 0.000 1.144 126 I CA -0.651 60.560 61.300 -0.147 0.000 1.038 126 I CB 2.296 40.082 38.000 -0.357 0.000 1.244 126 I HN 0.323 nan 8.210 nan 0.000 0.420 127 L N 4.539 125.742 121.223 -0.034 0.000 2.255 127 L HA 0.586 4.926 4.340 -0.001 0.000 0.289 127 L C -0.037 176.816 176.870 -0.028 0.000 1.046 127 L CA 0.602 55.437 54.840 -0.009 0.000 0.816 127 L CB 1.168 43.252 42.059 0.042 0.000 1.197 127 L HN 0.665 nan 8.230 nan 0.000 0.427 128 S N 2.883 118.560 115.700 -0.037 0.000 2.656 128 S HA 0.629 5.099 4.470 -0.001 0.000 0.273 128 S C 0.177 174.764 174.600 -0.021 0.000 1.168 128 S CA -0.631 57.551 58.200 -0.029 0.000 0.817 128 S CB 1.283 64.457 63.200 -0.043 0.000 1.146 128 S HN 0.641 nan 8.310 nan 0.000 0.475 129 R N -0.003 120.491 120.500 -0.010 0.000 2.531 129 R HA 0.193 4.533 4.340 -0.001 0.000 0.316 129 R C 0.699 177.000 176.300 0.001 0.000 0.955 129 R CA 0.730 56.825 56.100 -0.007 0.000 1.120 129 R CB 0.711 31.007 30.300 -0.006 0.000 1.361 129 R HN 0.738 nan 8.270 nan 0.000 0.534 130 T N -2.955 111.604 114.554 0.008 0.000 3.009 130 T HA 0.314 4.663 4.350 -0.001 0.000 0.267 130 T C 0.463 175.184 174.700 0.035 0.000 0.942 130 T CA -0.311 61.800 62.100 0.019 0.000 0.883 130 T CB 0.344 69.225 68.868 0.023 0.000 1.192 130 T HN -0.105 nan 8.240 nan 0.000 0.524 131 L N 2.950 124.197 121.223 0.038 0.000 2.410 131 L HA 0.365 4.705 4.340 -0.001 0.000 0.273 131 L C 0.190 177.122 176.870 0.103 0.000 1.152 131 L CA -0.489 54.405 54.840 0.090 0.000 0.855 131 L CB 0.687 42.773 42.059 0.047 0.000 1.129 131 L HN 0.170 nan 8.230 nan 0.000 0.463 132 K N 4.607 125.092 120.400 0.142 0.000 2.273 132 K HA 0.138 4.457 4.320 -0.001 0.000 0.287 132 K C 0.455 177.157 176.600 0.169 0.000 1.089 132 K CA -0.415 55.931 56.287 0.098 0.000 0.909 132 K CB 0.786 33.300 32.500 0.023 0.000 1.123 132 K HN 0.502 nan 8.250 nan 0.000 0.473 133 K N 2.187 122.660 120.400 0.121 0.000 2.103 133 K HA -0.221 4.098 4.320 -0.001 0.000 0.207 133 K C 1.117 177.791 176.600 0.123 0.000 1.048 133 K CA 1.546 57.912 56.287 0.132 0.000 0.930 133 K CB -0.055 32.488 32.500 0.071 0.000 0.716 133 K HN 0.433 nan 8.250 nan 0.000 0.444 134 E N 1.512 121.752 120.200 0.066 0.000 2.097 134 E HA -0.210 4.139 4.350 -0.001 0.000 0.196 134 E C 1.675 178.277 176.600 0.003 0.000 1.000 134 E CA 1.747 58.165 56.400 0.029 0.000 0.804 134 E CB -0.221 29.482 29.700 0.005 0.000 0.740 134 E HN 0.271 nan 8.360 nan 0.000 0.454 135 D N -0.684 119.689 120.400 -0.045 0.000 2.178 135 D HA -0.056 4.584 4.640 -0.001 0.000 0.201 135 D C 0.275 176.401 176.300 -0.290 0.000 0.980 135 D CA 0.815 54.682 54.000 -0.221 0.000 0.842 135 D CB -0.012 40.533 40.800 -0.426 0.000 0.948 135 D HN 0.072 nan 8.370 nan 0.000 0.472 136 F N 0.939 120.864 119.950 -0.041 0.000 2.403 136 F HA 0.231 4.758 4.527 -0.000 0.000 0.326 136 F C 1.258 177.033 175.800 -0.042 0.000 1.099 136 F CA -1.171 56.798 58.000 -0.050 0.000 1.036 136 F CB 0.479 39.406 39.000 -0.123 0.000 1.336 136 F HN -0.323 nan 8.300 nan 0.000 0.497 137 D N 0.177 120.685 120.400 0.180 0.000 2.372 137 D HA 0.009 4.648 4.640 -0.001 0.000 0.243 137 D C 1.002 177.308 176.300 0.010 0.000 1.297 137 D CA 0.037 54.076 54.000 0.065 0.000 0.958 137 D CB 0.326 41.149 40.800 0.037 0.000 1.114 137 D HN 0.750 nan 8.370 nan 0.000 0.496 138 E N -0.246 119.952 120.200 -0.005 0.000 2.166 138 E HA -0.091 4.259 4.350 -0.001 0.000 0.192 138 E C 0.303 176.773 176.600 -0.217 0.000 0.967 138 E CA 0.266 56.682 56.400 0.028 0.000 0.840 138 E CB -0.050 29.718 29.700 0.114 0.000 0.795 138 E HN 0.151 nan 8.360 nan 0.000 0.470 139 D N 1.215 121.494 120.400 -0.201 0.000 2.392 139 D HA -0.020 4.619 4.640 -0.001 0.000 0.228 139 D C 0.526 176.455 176.300 -0.618 0.000 1.003 139 D CA 0.474 54.275 54.000 -0.332 0.000 0.917 139 D CB 0.676 41.410 40.800 -0.110 0.000 0.890 139 D HN 0.064 nan 8.370 nan 0.000 0.532 140 V N 2.034 121.603 119.914 -0.573 0.000 2.894 140 V HA 0.058 4.177 4.120 -0.001 0.000 0.373 140 V C -0.388 175.424 176.094 -0.469 0.000 1.286 140 V CA -0.665 61.348 62.300 -0.478 0.000 1.331 140 V CB -1.232 30.454 31.823 -0.228 0.000 1.415 140 V HN 0.002 nan 8.190 nan 0.000 0.585 141 Y N 0.279 120.508 120.300 -0.118 0.000 2.986 141 Y HA 0.138 4.688 4.550 -0.001 0.000 0.342 141 Y C 0.533 176.306 175.900 -0.211 0.000 1.275 141 Y CA 0.055 58.073 58.100 -0.136 0.000 1.527 141 Y CB -0.155 38.254 38.460 -0.086 0.000 1.296 141 Y HN 0.174 nan 8.280 nan 0.000 0.628 142 I N 3.396 123.966 120.570 0.000 0.000 3.002 142 I HA 0.610 4.780 4.170 -0.001 0.000 0.310 142 I C -0.499 175.592 176.117 -0.042 0.000 1.087 142 I CA -1.333 59.907 61.300 -0.099 0.000 1.017 142 I CB 2.327 40.236 38.000 -0.153 0.000 1.226 142 I HN 0.571 nan 8.210 nan 0.000 0.443 143 I N -0.849 119.689 120.570 -0.053 0.000 2.827 143 I HA 0.473 4.643 4.170 -0.001 0.000 0.298 143 I C -0.338 175.756 176.117 -0.038 0.000 1.235 143 I CA -0.799 60.478 61.300 -0.039 0.000 1.021 143 I CB 2.099 40.080 38.000 -0.032 0.000 1.259 143 I HN 0.403 nan 8.210 nan 0.000 0.427 144 N N 2.582 121.261 118.700 -0.035 0.000 2.354 144 N HA 0.021 4.761 4.740 -0.001 0.000 0.179 144 N C 0.059 175.546 175.510 -0.039 0.000 1.021 144 N CA 0.962 53.992 53.050 -0.033 0.000 0.887 144 N CB 0.325 38.795 38.487 -0.029 0.000 0.974 144 N HN 0.626 nan 8.380 nan 0.000 0.437 145 K N -0.508 119.864 120.400 -0.048 0.000 2.555 145 K HA 0.227 4.546 4.320 -0.001 0.000 0.279 145 K C 0.819 177.367 176.600 -0.088 0.000 0.986 145 K CA -0.471 55.776 56.287 -0.066 0.000 0.880 145 K CB 1.581 34.041 32.500 -0.067 0.000 1.474 145 K HN -0.352 nan 8.250 nan 0.000 0.433 146 V N 2.020 121.845 119.914 -0.147 0.000 2.218 146 V HA -0.350 3.770 4.120 -0.001 0.000 0.251 146 V C 1.731 177.724 176.094 -0.168 0.000 1.057 146 V CA 2.496 64.644 62.300 -0.253 0.000 1.022 146 V CB -0.668 30.906 31.823 -0.415 0.000 0.645 146 V HN 0.882 nan 8.190 nan 0.000 0.451 147 E N -0.291 119.821 120.200 -0.147 0.000 2.333 147 E HA -0.253 4.097 4.350 -0.001 0.000 0.200 147 E C 1.732 178.277 176.600 -0.092 0.000 1.010 147 E CA 1.204 57.539 56.400 -0.108 0.000 0.841 147 E CB -0.291 29.356 29.700 -0.088 0.000 0.757 147 E HN 0.646 nan 8.360 nan 0.000 0.508 148 D N 0.467 120.818 120.400 -0.081 0.000 2.317 148 D HA -0.069 4.571 4.640 -0.001 0.000 0.211 148 D C 1.846 178.100 176.300 -0.078 0.000 0.966 148 D CA 0.272 54.229 54.000 -0.073 0.000 0.876 148 D CB 0.177 40.941 40.800 -0.059 0.000 0.927 148 D HN 0.132 nan 8.370 nan 0.000 0.519 149 L N 1.095 122.279 121.223 -0.065 0.000 2.005 149 L HA -0.140 4.200 4.340 -0.001 0.000 0.207 149 L C 2.028 178.819 176.870 -0.133 0.000 1.072 149 L CA 1.282 56.090 54.840 -0.054 0.000 0.744 149 L CB -0.561 41.529 42.059 0.052 0.000 0.895 149 L HN -0.115 nan 8.230 nan 0.000 0.433 150 I N -0.475 119.988 120.570 -0.177 0.000 2.181 150 I HA -0.320 3.850 4.170 -0.001 0.000 0.247 150 I C 2.565 178.474 176.117 -0.346 0.000 1.081 150 I CA 1.559 62.636 61.300 -0.372 0.000 1.340 150 I CB -1.639 36.162 38.000 -0.332 0.000 1.036 150 I HN 0.169 nan 8.210 nan 0.000 0.417 151 V N 0.745 120.546 119.914 -0.189 0.000 2.237 151 V HA -0.249 3.871 4.120 -0.001 0.000 0.245 151 V C 2.526 178.561 176.094 -0.098 0.000 1.046 151 V CA 1.604 63.832 62.300 -0.120 0.000 1.007 151 V CB -0.848 30.921 31.823 -0.090 0.000 0.638 151 V HN 0.339 nan 8.190 nan 0.000 0.445 152 L N -0.469 120.684 121.223 -0.117 0.000 2.349 152 L HA -0.117 4.223 4.340 -0.001 0.000 0.220 152 L C 1.990 178.805 176.870 -0.091 0.000 1.130 152 L CA 1.680 56.438 54.840 -0.137 0.000 0.791 152 L CB -0.593 41.370 42.059 -0.160 0.000 0.918 152 L HN 0.232 nan 8.230 nan 0.000 0.444 153 L N -1.332 119.849 121.223 -0.070 0.000 2.068 153 L HA 0.042 4.382 4.340 -0.001 0.000 0.204 153 L C 2.439 179.516 176.870 0.344 0.000 1.076 153 L CA 0.949 55.836 54.840 0.080 0.000 0.753 153 L CB -1.283 40.770 42.059 -0.009 0.000 0.910 153 L HN 0.357 nan 8.230 nan 0.000 0.439 154 G N 0.015 108.974 108.800 0.265 0.000 2.535 154 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.218 154 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.218 154 G C 1.622 176.643 174.900 0.202 0.000 1.122 154 G CA 0.554 45.868 45.100 0.356 0.000 0.769 154 G HN 0.351 nan 8.290 nan 0.000 0.549 155 K N -0.972 119.505 120.400 0.129 0.000 2.287 155 K HA 0.296 4.615 4.320 -0.001 0.000 0.199 155 K C 0.818 177.478 176.600 0.100 0.000 1.061 155 K CA -0.259 56.070 56.287 0.071 0.000 0.976 155 K CB 0.264 32.755 32.500 -0.016 0.000 0.898 155 K HN 0.183 nan 8.250 nan 0.000 0.492 156 L N 1.974 123.279 121.223 0.138 0.000 2.466 156 L HA 0.108 4.448 4.340 -0.001 0.000 0.257 156 L C -0.043 177.019 176.870 0.319 0.000 1.189 156 L CA -0.487 54.472 54.840 0.199 0.000 0.813 156 L CB 0.407 42.578 42.059 0.186 0.000 1.118 156 L HN 0.108 nan 8.230 nan 0.000 0.471 157 N N 1.279 120.139 118.700 0.267 0.000 2.621 157 N HA 0.295 5.035 4.740 -0.001 0.000 0.237 157 N C -1.373 174.240 175.510 0.172 0.000 0.997 157 N CA -0.280 52.887 53.050 0.195 0.000 0.918 157 N CB 1.150 39.690 38.487 0.089 0.000 1.122 157 N HN 0.384 nan 8.380 nan 0.000 0.510 158 Y N -0.417 119.932 120.300 0.081 0.000 2.605 158 Y HA 0.431 4.981 4.550 -0.001 0.000 0.343 158 Y C 0.310 176.298 175.900 0.147 0.000 1.036 158 Y CA -1.189 56.953 58.100 0.070 0.000 1.065 158 Y CB 0.526 39.053 38.460 0.112 0.000 1.288 158 Y HN 0.188 nan 8.280 nan 0.000 0.481 159 Y N 1.324 121.642 120.300 0.031 0.000 2.190 159 Y HA 0.448 4.998 4.550 -0.000 0.000 0.290 159 Y C -0.239 175.730 175.900 0.115 0.000 1.115 159 Y CA 0.642 58.750 58.100 0.013 0.000 1.107 159 Y CB 0.368 38.828 38.460 -0.001 0.000 1.033 159 Y HN 0.619 nan 8.280 nan 0.000 0.502 160 K N -0.927 119.587 120.400 0.191 0.000 2.502 160 K HA 0.375 4.694 4.320 -0.001 0.000 0.257 160 K C -1.852 174.787 176.600 0.065 0.000 0.938 160 K CA -0.893 55.415 56.287 0.035 0.000 0.819 160 K CB 2.434 34.789 32.500 -0.240 0.000 1.333 160 K HN 0.072 nan 8.250 nan 0.000 0.434 161 C N 3.178 122.424 119.300 -0.089 0.000 2.255 161 C HA 0.595 5.055 4.460 -0.001 0.000 0.326 161 C C -1.065 173.750 174.990 -0.291 0.000 1.258 161 C CA -0.613 58.296 59.018 -0.182 0.000 1.676 161 C CB -1.236 26.384 27.740 -0.199 0.000 2.314 161 C HN 0.616 nan 8.230 nan 0.000 0.509 162 F N 7.084 127.065 119.950 0.052 0.000 2.411 162 F HA 0.498 5.024 4.527 -0.001 0.000 0.352 162 F C 0.460 176.275 175.800 0.024 0.000 1.123 162 F CA -0.949 57.096 58.000 0.075 0.000 1.044 162 F CB 0.949 39.980 39.000 0.051 0.000 1.135 162 F HN 0.333 nan 8.300 nan 0.000 0.461 163 I N 6.160 126.832 120.570 0.171 0.000 2.278 163 I HA 0.105 4.275 4.170 -0.001 0.000 0.296 163 I C 1.135 177.387 176.117 0.225 0.000 1.121 163 I CA 0.003 61.300 61.300 -0.005 0.000 1.267 163 I CB 0.221 38.064 38.000 -0.261 0.000 1.447 163 I HN 0.659 nan 8.210 nan 0.000 0.509 164 I N 2.914 123.596 120.570 0.187 0.000 3.749 164 I HA 0.497 4.667 4.170 -0.001 0.000 0.314 164 I C 0.754 176.886 176.117 0.024 0.000 1.278 164 I CA -0.084 61.368 61.300 0.254 0.000 1.158 164 I CB -0.413 37.785 38.000 0.331 0.000 1.018 164 I HN 0.631 nan 8.210 nan 0.000 0.435 165 G N 0.346 108.898 108.800 -0.414 0.000 2.566 165 G HA2 0.058 4.018 3.960 -0.001 0.000 0.599 165 G HA3 0.058 4.018 3.960 -0.001 0.000 0.599 165 G C -0.152 174.481 174.900 -0.445 0.000 1.292 165 G CA -0.603 43.940 45.100 -0.929 0.000 0.922 165 G HN 0.622 nan 8.290 nan 0.000 0.514 166 G N -1.364 107.230 108.800 -0.342 0.000 2.714 166 G HA2 0.590 4.550 3.960 -0.001 0.000 0.197 166 G HA3 0.590 4.550 3.960 -0.001 0.000 0.197 166 G C 1.641 176.322 174.900 -0.365 0.000 1.449 166 G CA 1.204 46.087 45.100 -0.361 0.000 1.065 166 G HN 1.898 nan 8.290 nan 0.000 0.575 167 S N -1.494 114.204 115.700 -0.003 0.000 2.377 167 S HA -0.199 4.271 4.470 -0.001 0.000 0.224 167 S C 2.552 177.187 174.600 0.057 0.000 1.042 167 S CA 2.181 60.462 58.200 0.136 0.000 1.086 167 S CB -0.632 62.640 63.200 0.120 0.000 0.995 167 S HN 0.306 nan 8.310 nan 0.000 0.428 168 V N 1.566 121.493 119.914 0.022 0.000 2.278 168 V HA -0.200 3.920 4.120 -0.001 0.000 0.251 168 V C 2.517 178.630 176.094 0.032 0.000 1.062 168 V CA 2.174 64.488 62.300 0.024 0.000 1.038 168 V CB -0.808 31.022 31.823 0.012 0.000 0.646 168 V HN 0.515 nan 8.190 nan 0.000 0.447 169 V N -1.549 118.361 119.914 -0.006 0.000 2.427 169 V HA -0.240 3.880 4.120 -0.001 0.000 0.248 169 V C 2.154 178.368 176.094 0.201 0.000 1.051 169 V CA 1.800 64.151 62.300 0.085 0.000 1.048 169 V CB -0.845 30.968 31.823 -0.017 0.000 0.666 169 V HN 0.499 nan 8.190 nan 0.000 0.456 170 Y N 0.492 120.842 120.300 0.084 0.000 2.133 170 Y HA -0.221 4.330 4.550 0.000 0.000 0.287 170 Y C 2.704 178.594 175.900 -0.016 0.000 1.134 170 Y CA 1.595 59.685 58.100 -0.017 0.000 1.133 170 Y CB -1.035 37.230 38.460 -0.326 0.000 0.987 170 Y HN 0.227 nan 8.280 nan 0.000 0.502 171 Q N 1.091 120.957 119.800 0.111 0.000 2.029 171 Q HA -0.271 4.069 4.340 -0.001 0.000 0.209 171 Q C 2.054 178.104 176.000 0.082 0.000 0.999 171 Q CA 2.654 58.492 55.803 0.059 0.000 0.857 171 Q CB -0.451 28.315 28.738 0.047 0.000 0.926 171 Q HN 0.694 nan 8.270 nan 0.000 0.415 172 E N -1.382 118.857 120.200 0.066 0.000 2.077 172 E HA -0.190 4.160 4.350 -0.001 0.000 0.193 172 E C 1.908 178.499 176.600 -0.014 0.000 0.989 172 E CA 1.184 57.577 56.400 -0.011 0.000 0.800 172 E CB -0.671 28.971 29.700 -0.097 0.000 0.746 172 E HN 0.393 nan 8.360 nan 0.000 0.452 173 F N 1.161 121.143 119.950 0.053 0.000 2.293 173 F HA -0.011 4.515 4.527 -0.001 0.000 0.300 173 F C 2.092 177.956 175.800 0.108 0.000 1.086 173 F CA 1.005 59.051 58.000 0.077 0.000 1.375 173 F CB 0.004 39.065 39.000 0.100 0.000 1.045 173 F HN -0.025 nan 8.300 nan 0.000 0.516 174 L N -0.874 120.514 121.223 0.275 0.000 2.127 174 L HA -0.103 4.237 4.340 -0.001 0.000 0.203 174 L C 2.236 179.221 176.870 0.192 0.000 1.080 174 L CA 0.980 55.970 54.840 0.249 0.000 0.768 174 L CB -0.553 41.617 42.059 0.186 0.000 0.924 174 L HN 0.062 nan 8.230 nan 0.000 0.444 175 E N 0.613 120.885 120.200 0.120 0.000 2.023 175 E HA -0.251 4.099 4.350 -0.001 0.000 0.196 175 E C 1.978 178.614 176.600 0.061 0.000 1.003 175 E CA 1.274 57.719 56.400 0.076 0.000 0.809 175 E CB -0.097 29.627 29.700 0.039 0.000 0.755 175 E HN 0.350 nan 8.360 nan 0.000 0.449 176 K N 0.599 121.021 120.400 0.036 0.000 2.442 176 K HA -0.089 4.231 4.320 -0.001 0.000 0.198 176 K C -0.095 176.541 176.600 0.061 0.000 1.044 176 K CA 0.538 56.836 56.287 0.017 0.000 0.948 176 K CB -0.067 32.404 32.500 -0.049 0.000 0.762 176 K HN 0.085 nan 8.250 nan 0.000 0.472 177 K N 0.012 120.482 120.400 0.117 0.000 3.239 177 K HA -0.168 4.151 4.320 -0.001 0.000 0.270 177 K C 0.213 176.912 176.600 0.165 0.000 1.083 177 K CA 0.204 56.580 56.287 0.149 0.000 0.782 177 K CB -1.909 30.638 32.500 0.079 0.000 1.290 177 K HN 0.192 nan 8.250 nan 0.000 0.474 178 L N -0.043 121.317 121.223 0.228 0.000 2.590 178 L HA 0.186 4.526 4.340 -0.001 0.000 0.227 178 L C 0.766 177.779 176.870 0.237 0.000 1.099 178 L CA -0.344 54.637 54.840 0.235 0.000 0.872 178 L CB 0.191 42.451 42.059 0.336 0.000 1.088 178 L HN 0.223 nan 8.230 nan 0.000 0.479 179 I N 1.142 121.892 120.570 0.298 0.000 2.396 179 I HA 0.018 4.188 4.170 -0.001 0.000 0.289 179 I C 1.108 177.427 176.117 0.338 0.000 1.056 179 I CA 0.552 62.020 61.300 0.281 0.000 1.365 179 I CB 1.148 39.308 38.000 0.267 0.000 1.407 179 I HN 0.167 nan 8.210 nan 0.000 0.509 180 K N 5.765 126.299 120.400 0.222 0.000 2.020 180 K HA 0.096 4.416 4.320 -0.001 0.000 0.206 180 K C 0.340 177.204 176.600 0.440 0.000 1.038 180 K CA 0.962 57.400 56.287 0.250 0.000 0.947 180 K CB 0.502 32.985 32.500 -0.029 0.000 0.744 180 K HN 0.467 nan 8.250 nan 0.000 0.442 181 K N 0.468 121.216 120.400 0.579 0.000 2.435 181 K HA 0.432 4.751 4.320 -0.001 0.000 0.251 181 K C -1.093 175.731 176.600 0.373 0.000 0.954 181 K CA -0.617 55.936 56.287 0.444 0.000 0.820 181 K CB 2.391 35.105 32.500 0.357 0.000 1.292 181 K HN 0.034 nan 8.250 nan 0.000 0.436 182 I N 3.049 123.733 120.570 0.190 0.000 2.420 182 I HA 0.201 4.371 4.170 -0.001 0.000 0.282 182 I C -1.025 175.237 176.117 0.242 0.000 1.019 182 I CA -0.755 60.692 61.300 0.244 0.000 1.130 182 I CB 0.694 38.746 38.000 0.087 0.000 1.262 182 I HN 0.486 nan 8.210 nan 0.000 0.454 183 Y N 5.963 126.456 120.300 0.321 0.000 2.594 183 Y HA 0.157 4.707 4.550 0.000 0.000 0.344 183 Y C 0.043 176.157 175.900 0.356 0.000 1.185 183 Y CA -0.308 57.996 58.100 0.339 0.000 1.565 183 Y CB -0.315 38.319 38.460 0.291 0.000 1.415 183 Y HN 0.386 nan 8.280 nan 0.000 0.488 184 F N 2.131 122.217 119.950 0.227 0.000 2.424 184 F HA 0.319 4.846 4.527 0.000 0.000 0.356 184 F C 0.416 176.252 175.800 0.060 0.000 1.110 184 F CA -0.467 57.593 58.000 0.101 0.000 1.161 184 F CB 0.673 39.744 39.000 0.118 0.000 1.115 184 F HN 0.120 nan 8.300 nan 0.000 0.507 185 T N 6.996 121.573 114.554 0.038 0.000 2.767 185 T HA 0.384 4.734 4.350 -0.001 0.000 0.284 185 T C -0.105 174.472 174.700 -0.204 0.000 0.973 185 T CA -0.653 61.405 62.100 -0.069 0.000 0.996 185 T CB 0.527 69.386 68.868 -0.016 0.000 0.927 185 T HN 0.433 nan 8.240 nan 0.000 0.456 186 R N 3.136 123.442 120.500 -0.323 0.000 2.204 186 R HA 0.330 4.670 4.340 -0.001 0.000 0.341 186 R C -0.333 175.692 176.300 -0.458 0.000 1.035 186 R CA -0.729 55.081 56.100 -0.484 0.000 0.887 186 R CB 0.481 30.196 30.300 -0.975 0.000 1.114 186 R HN 0.453 nan 8.270 nan 0.000 0.473 187 I N 3.154 123.543 120.570 -0.301 0.000 2.363 187 I HA -0.005 4.164 4.170 -0.001 0.000 0.292 187 I C 0.563 176.701 176.117 0.034 0.000 1.075 187 I CA -0.366 60.745 61.300 -0.316 0.000 1.333 187 I CB 0.391 37.981 38.000 -0.683 0.000 1.415 187 I HN 0.433 nan 8.210 nan 0.000 0.502 188 N N 5.559 124.268 118.700 0.015 0.000 3.245 188 N HA 0.148 4.888 4.740 -0.001 0.000 0.296 188 N C -0.970 174.587 175.510 0.078 0.000 1.254 188 N CA -0.024 53.127 53.050 0.168 0.000 1.190 188 N CB 0.164 38.693 38.487 0.071 0.000 1.460 188 N HN 0.623 nan 8.380 nan 0.000 0.538 189 S N -1.301 114.458 115.700 0.098 0.000 2.567 189 S HA 0.442 4.911 4.470 -0.001 0.000 0.270 189 S C -0.792 173.728 174.600 -0.132 0.000 1.152 189 S CA -1.034 57.137 58.200 -0.050 0.000 0.835 189 S CB 1.117 64.278 63.200 -0.065 0.000 1.115 189 S HN 0.095 nan 8.310 nan 0.000 0.459 190 T N 2.104 116.440 114.554 -0.363 0.000 2.829 190 T HA 0.707 5.056 4.350 -0.001 0.000 0.282 190 T C -1.312 173.028 174.700 -0.599 0.000 0.990 190 T CA -0.120 61.808 62.100 -0.287 0.000 1.028 190 T CB 0.131 68.917 68.868 -0.136 0.000 0.951 190 T HN 0.544 nan 8.240 nan 0.000 0.460 191 Y N -0.176 120.200 120.300 0.126 0.000 2.644 191 Y HA 0.446 4.997 4.550 0.000 0.000 0.338 191 Y C 0.295 176.258 175.900 0.105 0.000 1.119 191 Y CA -1.434 56.741 58.100 0.125 0.000 1.060 191 Y CB 1.271 39.839 38.460 0.179 0.000 1.294 191 Y HN 0.545 nan 8.280 nan 0.000 0.472 192 E N 0.865 121.215 120.200 0.250 0.000 2.338 192 E HA 0.490 4.840 4.350 -0.001 0.000 0.272 192 E C -1.445 175.231 176.600 0.127 0.000 1.029 192 E CA -0.047 56.446 56.400 0.154 0.000 0.872 192 E CB 0.510 30.272 29.700 0.104 0.000 1.015 192 E HN 0.604 nan 8.360 nan 0.000 0.417 193 C N 2.976 122.345 119.300 0.115 0.000 2.898 193 C HA 0.313 4.773 4.460 -0.001 0.000 0.304 193 C C 0.055 174.978 174.990 -0.113 0.000 1.237 193 C CA -0.581 58.416 59.018 -0.036 0.000 1.529 193 C CB 1.362 29.080 27.740 -0.035 0.000 2.021 193 C HN 0.967 nan 8.230 nan 0.000 0.474 194 D N -0.574 119.622 120.400 -0.340 0.000 2.449 194 D HA 0.188 4.828 4.640 -0.001 0.000 0.255 194 D C -0.097 175.942 176.300 -0.434 0.000 1.121 194 D CA 0.251 54.112 54.000 -0.230 0.000 0.830 194 D CB 0.085 40.832 40.800 -0.088 0.000 1.280 194 D HN 0.426 nan 8.370 nan 0.000 0.522 195 V N -1.095 118.380 119.914 -0.733 0.000 2.656 195 V HA 0.814 4.934 4.120 -0.001 0.000 0.307 195 V C -1.164 174.444 176.094 -0.810 0.000 1.051 195 V CA -1.019 60.964 62.300 -0.529 0.000 0.893 195 V CB 1.204 32.904 31.823 -0.206 0.000 0.999 195 V HN -0.042 nan 8.190 nan 0.000 0.426 196 F N 2.598 122.630 119.950 0.137 0.000 2.611 196 F HA 0.706 5.234 4.527 0.000 0.000 0.324 196 F C -0.375 175.579 175.800 0.256 0.000 1.061 196 F CA -1.122 56.990 58.000 0.187 0.000 0.954 196 F CB 1.663 40.757 39.000 0.155 0.000 1.301 196 F HN 0.619 nan 8.300 nan 0.000 0.482 197 F N 2.540 122.698 119.950 0.347 0.000 2.389 197 F HA 0.547 5.074 4.527 -0.001 0.000 0.337 197 F C -2.361 173.635 175.800 0.327 0.000 1.112 197 F CA -2.442 55.719 58.000 0.268 0.000 1.192 197 F CB 0.787 39.880 39.000 0.156 0.000 1.185 197 F HN 0.145 nan 8.300 nan 0.000 0.552 198 P HA 0.046 nan 4.420 nan 0.000 0.276 198 P C -1.290 176.245 177.300 0.392 0.000 1.235 198 P CA -0.228 62.964 63.100 0.153 0.000 0.772 198 P CB 0.523 32.180 31.700 -0.071 0.000 0.871 199 E N 3.557 123.966 120.200 0.348 0.000 2.614 199 E HA -0.029 4.321 4.350 -0.001 0.000 0.245 199 E C -0.203 176.501 176.600 0.173 0.000 1.039 199 E CA -0.059 56.465 56.400 0.207 0.000 0.948 199 E CB -0.107 29.402 29.700 -0.318 0.000 0.937 199 E HN 0.357 nan 8.360 nan 0.000 0.498 200 I N 4.482 125.184 120.570 0.219 0.000 2.556 200 I HA -0.060 4.110 4.170 -0.001 0.000 0.284 200 I C 0.962 177.162 176.117 0.138 0.000 1.114 200 I CA -0.077 61.314 61.300 0.151 0.000 1.418 200 I CB 0.378 38.344 38.000 -0.056 0.000 1.394 200 I HN 0.497 nan 8.210 nan 0.000 0.552 201 N N 6.317 125.125 118.700 0.180 0.000 2.399 201 N HA -0.008 4.731 4.740 -0.001 0.000 0.259 201 N C 0.871 176.468 175.510 0.145 0.000 1.160 201 N CA 0.199 53.325 53.050 0.128 0.000 0.946 201 N CB 0.656 39.205 38.487 0.102 0.000 1.156 201 N HN 0.557 nan 8.380 nan 0.000 0.489 202 E N 2.012 122.284 120.200 0.119 0.000 2.284 202 E HA -0.202 4.148 4.350 -0.001 0.000 0.200 202 E C 0.422 177.080 176.600 0.096 0.000 1.008 202 E CA 0.931 57.407 56.400 0.127 0.000 0.829 202 E CB 0.206 29.963 29.700 0.094 0.000 0.744 202 E HN 0.583 nan 8.360 nan 0.000 0.491 203 N N 0.275 119.011 118.700 0.059 0.000 2.353 203 N HA -0.026 4.714 4.740 -0.001 0.000 0.185 203 N C 0.940 176.440 175.510 -0.016 0.000 1.098 203 N CA 0.478 53.543 53.050 0.024 0.000 0.872 203 N CB 0.435 38.929 38.487 0.013 0.000 0.970 203 N HN 0.341 nan 8.380 nan 0.000 0.467 204 E N -0.758 119.419 120.200 -0.038 0.000 2.330 204 E HA 0.092 4.442 4.350 -0.001 0.000 0.200 204 E C -0.418 175.933 176.600 -0.415 0.000 0.922 204 E CA 0.396 56.656 56.400 -0.234 0.000 0.935 204 E CB 0.519 30.057 29.700 -0.271 0.000 0.917 204 E HN 0.173 nan 8.360 nan 0.000 0.491 205 Y N 1.032 121.393 120.300 0.102 0.000 2.477 205 Y HA 0.281 4.830 4.550 -0.001 0.000 0.347 205 Y C -0.517 175.501 175.900 0.196 0.000 0.981 205 Y CA -1.088 57.104 58.100 0.153 0.000 1.033 205 Y CB 1.889 40.440 38.460 0.151 0.000 1.245 205 Y HN -0.148 nan 8.280 nan 0.000 0.455 206 Q N 1.730 121.747 119.800 0.360 0.000 2.389 206 Q HA 0.662 5.002 4.340 -0.001 0.000 0.277 206 Q C -1.651 174.410 176.000 0.102 0.000 1.082 206 Q CA -0.936 54.992 55.803 0.209 0.000 0.810 206 Q CB 2.401 31.203 28.738 0.107 0.000 1.374 206 Q HN 0.696 nan 8.270 nan 0.000 0.422 207 I N 3.991 124.507 120.570 -0.090 0.000 2.505 207 I HA 0.035 4.205 4.170 -0.001 0.000 0.287 207 I C 1.008 177.044 176.117 -0.136 0.000 1.104 207 I CA -0.036 61.096 61.300 -0.279 0.000 1.387 207 I CB 0.413 38.163 38.000 -0.416 0.000 1.404 207 I HN 0.740 nan 8.210 nan 0.000 0.528 208 I N 1.091 121.595 120.570 -0.110 0.000 3.854 208 I HA 0.297 4.466 4.170 -0.001 0.000 0.312 208 I C 0.456 176.533 176.117 -0.068 0.000 1.273 208 I CA 0.197 61.462 61.300 -0.059 0.000 1.298 208 I CB 0.319 38.308 38.000 -0.018 0.000 1.071 208 I HN 0.353 nan 8.210 nan 0.000 0.428 209 S N 0.918 116.557 115.700 -0.102 0.000 2.556 209 S HA 0.680 5.150 4.470 -0.001 0.000 0.271 209 S C -0.767 173.773 174.600 -0.100 0.000 1.135 209 S CA -0.587 57.567 58.200 -0.077 0.000 0.858 209 S CB 2.840 66.015 63.200 -0.042 0.000 1.114 209 S HN 0.225 nan 8.310 nan 0.000 0.468 210 V N 0.328 120.197 119.914 -0.075 0.000 2.612 210 V HA 0.850 4.970 4.120 -0.001 0.000 0.301 210 V C 0.089 176.155 176.094 -0.047 0.000 1.059 210 V CA -0.735 61.513 62.300 -0.086 0.000 0.886 210 V CB 1.019 32.773 31.823 -0.114 0.000 1.007 210 V HN 0.945 nan 8.190 nan 0.000 0.426 211 S N 2.717 118.411 115.700 -0.010 0.000 2.625 211 S HA 0.428 4.898 4.470 -0.001 0.000 0.262 211 S C 0.118 174.678 174.600 -0.068 0.000 1.223 211 S CA 0.032 58.251 58.200 0.031 0.000 0.993 211 S CB 0.986 64.310 63.200 0.208 0.000 1.051 211 S HN 1.031 nan 8.310 nan 0.000 0.562 212 D N -0.890 119.443 120.400 -0.112 0.000 2.377 212 D HA 0.363 5.002 4.640 -0.001 0.000 0.245 212 D C -0.707 175.263 176.300 -0.548 0.000 1.196 212 D CA -0.412 53.388 54.000 -0.333 0.000 0.962 212 D CB 0.849 41.401 40.800 -0.413 0.000 1.127 212 D HN 0.343 nan 8.370 nan 0.000 0.471 213 V N 2.088 121.657 119.914 -0.575 0.000 2.472 213 V HA 0.384 4.503 4.120 -0.001 0.000 0.290 213 V C -0.672 175.058 176.094 -0.607 0.000 1.037 213 V CA -0.387 61.626 62.300 -0.479 0.000 0.908 213 V CB 0.828 32.485 31.823 -0.276 0.000 0.985 213 V HN 0.460 nan 8.190 nan 0.000 0.454 214 Y N 0.846 121.077 120.300 -0.115 0.000 2.634 214 Y HA 0.651 5.201 4.550 0.000 0.000 0.340 214 Y C 0.346 176.193 175.900 -0.089 0.000 1.058 214 Y CA -0.944 57.113 58.100 -0.072 0.000 1.081 214 Y CB 2.176 40.620 38.460 -0.028 0.000 1.295 214 Y HN 0.437 nan 8.280 nan 0.000 0.487 215 T N 1.137 115.771 114.554 0.132 0.000 2.824 215 T HA 0.597 4.947 4.350 -0.001 0.000 0.282 215 T C -1.163 173.565 174.700 0.047 0.000 0.993 215 T CA -0.718 61.410 62.100 0.047 0.000 0.967 215 T CB 1.228 70.112 68.868 0.027 0.000 0.960 215 T HN 0.515 nan 8.240 nan 0.000 0.441 216 S N 2.848 118.555 115.700 0.013 0.000 2.562 216 S HA 0.406 4.875 4.470 -0.001 0.000 0.274 216 S C -0.568 174.035 174.600 0.006 0.000 1.160 216 S CA -0.705 57.499 58.200 0.008 0.000 0.933 216 S CB 0.304 63.499 63.200 -0.007 0.000 1.100 216 S HN 0.823 nan 8.310 nan 0.000 0.468 217 N N 2.880 121.594 118.700 0.023 0.000 2.727 217 N HA -0.206 4.534 4.740 -0.001 0.000 0.249 217 N C -0.137 175.404 175.510 0.050 0.000 1.048 217 N CA 1.055 54.130 53.050 0.041 0.000 0.714 217 N CB -1.445 37.075 38.487 0.056 0.000 0.959 217 N HN 0.864 nan 8.380 nan 0.000 0.544 218 N N -1.822 116.899 118.700 0.036 0.000 2.780 218 N HA -0.209 4.531 4.740 -0.001 0.000 0.248 218 N C -1.333 174.197 175.510 0.033 0.000 1.102 218 N CA 1.681 54.752 53.050 0.035 0.000 0.697 218 N CB -0.771 37.745 38.487 0.048 0.000 1.028 218 N HN 0.626 nan 8.380 nan 0.000 0.554 219 T N -1.447 113.115 114.554 0.014 0.000 2.942 219 T HA 0.551 4.901 4.350 -0.001 0.000 0.327 219 T C -0.340 174.338 174.700 -0.036 0.000 1.360 219 T CA 0.061 62.159 62.100 -0.003 0.000 1.055 219 T CB 0.920 69.798 68.868 0.016 0.000 1.261 219 T HN 0.313 nan 8.240 nan 0.000 0.485 220 T N 2.301 116.824 114.554 -0.052 0.000 2.902 220 T HA 0.832 5.182 4.350 -0.001 0.000 0.280 220 T C 0.066 174.683 174.700 -0.139 0.000 0.992 220 T CA -0.615 61.438 62.100 -0.077 0.000 1.015 220 T CB 0.843 69.661 68.868 -0.083 0.000 1.044 220 T HN 1.089 nan 8.240 nan 0.000 0.520 221 L N -1.430 119.678 121.223 -0.191 0.000 2.869 221 L HA 0.881 5.221 4.340 -0.001 0.000 0.265 221 L C -2.199 174.419 176.870 -0.421 0.000 1.011 221 L CA -1.235 53.398 54.840 -0.344 0.000 0.913 221 L CB 2.110 43.916 42.059 -0.422 0.000 1.490 221 L HN 0.852 nan 8.230 nan 0.000 0.410 222 D N -0.313 119.704 120.400 -0.639 0.000 2.615 222 D HA 0.619 5.259 4.640 -0.001 0.000 0.267 222 D C -1.500 174.248 176.300 -0.921 0.000 1.236 222 D CA -0.365 53.248 54.000 -0.646 0.000 0.839 222 D CB 1.413 41.999 40.800 -0.358 0.000 1.380 222 D HN 0.460 nan 8.370 nan 0.000 0.433 223 F N -0.029 119.803 119.950 -0.197 0.000 2.493 223 F HA 0.544 5.071 4.527 0.001 0.000 0.329 223 F C 0.139 175.856 175.800 -0.137 0.000 1.126 223 F CA -1.046 56.814 58.000 -0.233 0.000 0.937 223 F CB 1.705 40.386 39.000 -0.533 0.000 1.146 223 F HN 0.391 nan 8.300 nan 0.000 0.442 224 I N 1.002 121.602 120.570 0.050 0.000 2.646 224 I HA 0.723 4.892 4.170 -0.001 0.000 0.299 224 I C -1.211 174.874 176.117 -0.053 0.000 1.036 224 I CA -0.990 60.267 61.300 -0.072 0.000 1.074 224 I CB 2.459 40.306 38.000 -0.256 0.000 1.258 224 I HN 0.452 nan 8.210 nan 0.000 0.430 225 I N 4.654 125.127 120.570 -0.162 0.000 2.362 225 I HA 0.346 4.515 4.170 -0.001 0.000 0.289 225 I C -1.101 174.897 176.117 -0.198 0.000 0.994 225 I CA -0.525 60.649 61.300 -0.211 0.000 1.158 225 I CB 1.282 39.121 38.000 -0.269 0.000 1.315 225 I HN 0.503 nan 8.210 nan 0.000 0.451 226 Y N 5.913 126.148 120.300 -0.109 0.000 2.323 226 Y HA 0.416 4.965 4.550 -0.001 0.000 0.331 226 Y C 0.285 176.219 175.900 0.056 0.000 1.092 226 Y CA -0.135 57.951 58.100 -0.024 0.000 1.150 226 Y CB 1.385 39.817 38.460 -0.047 0.000 1.200 226 Y HN 0.438 nan 8.280 nan 0.000 0.472 227 K N 2.039 122.632 120.400 0.322 0.000 2.281 227 K HA 0.418 4.738 4.320 -0.001 0.000 0.242 227 K C -1.068 175.809 176.600 0.462 0.000 0.971 227 K CA -1.258 55.222 56.287 0.322 0.000 0.834 227 K CB 1.323 33.929 32.500 0.177 0.000 1.181 227 K HN 0.343 nan 8.250 nan 0.000 0.435 228 K N 1.996 122.628 120.400 0.387 0.000 2.292 228 K HA 0.065 4.385 4.320 -0.001 0.000 0.290 228 K C -0.895 175.737 176.600 0.054 0.000 1.083 228 K CA -0.083 56.305 56.287 0.169 0.000 0.918 228 K CB 0.160 32.767 32.500 0.179 0.000 1.089 228 K HN 0.577 nan 8.250 nan 0.000 0.473 229 T N 2.338 116.879 114.554 -0.022 0.000 2.765 229 T HA 0.034 4.383 4.350 -0.001 0.000 0.284 229 T C 0.823 175.510 174.700 -0.022 0.000 0.946 229 T CA -0.464 61.634 62.100 -0.003 0.000 1.185 229 T CB 0.129 68.987 68.868 -0.017 0.000 0.887 229 T HN 0.514 nan 8.240 nan 0.000 0.532 230 N N 3.356 122.061 118.700 0.008 0.000 2.417 230 N HA -0.097 4.643 4.740 -0.001 0.000 0.187 230 N C 0.466 175.970 175.510 -0.010 0.000 1.027 230 N CA 0.781 53.833 53.050 0.003 0.000 0.891 230 N CB -0.180 38.316 38.487 0.015 0.000 0.956 230 N HN 0.668 nan 8.380 nan 0.000 0.442 231 N N 0.000 118.693 118.700 -0.011 0.000 1.763 231 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 231 N CA 0.000 53.042 53.050 -0.013 0.000 0.885 231 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 231 N HN 0.000 nan 8.380 nan 0.000 0.667