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 3m24_1_B DATA FIRST_RESID 0 DATA SEQUENCE MSEELIKENM HMKLYMEGTV DNHHFKCTSE GEGKPYEGTQ TMRIKVVEGG DATA SEQUENCE PLPFAFDILA TSFXXXSKTF INHTQGIPDF FKQSFPEGFT WERVTTYEDG DATA SEQUENCE GVLTATQDTS LQDGCLIYNV KIRGVNFTSN GPVMQKKTLG WEAFTETLYP DATA SEQUENCE ADGGLEGRND MALKLVGGSH LIANIKTTYR SKKPAKNLKM PGVYYVDYRL DATA SEQUENCE ERIKEANNET YVEQHEVAVA RYCDLPSKLG 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.329 176.300 0.049 0.000 1.140 0 M CA 0.000 55.320 55.300 0.033 0.000 0.988 0 M CB 0.000 32.622 32.600 0.037 0.000 1.302 1 S N 0.710 116.447 115.700 0.062 0.000 2.392 1 S HA -0.211 4.258 4.470 -0.001 0.000 0.232 1 S C 1.301 175.965 174.600 0.106 0.000 1.041 1 S CA 2.476 60.733 58.200 0.095 0.000 1.026 1 S CB -0.118 63.143 63.200 0.102 0.000 0.845 1 S HN 0.622 nan 8.310 nan 0.000 0.465 2 E N 0.651 120.892 120.200 0.067 0.000 2.077 2 E HA -0.103 4.246 4.350 -0.001 0.000 0.193 2 E C 2.047 178.668 176.600 0.036 0.000 0.989 2 E CA 1.404 57.826 56.400 0.037 0.000 0.800 2 E CB -0.226 29.465 29.700 -0.014 0.000 0.746 2 E HN 0.620 nan 8.360 nan 0.000 0.452 3 E N 0.185 120.402 120.200 0.029 0.000 2.158 3 E HA -0.030 4.320 4.350 -0.001 0.000 0.191 3 E C 1.707 178.318 176.600 0.018 0.000 0.982 3 E CA 0.615 57.028 56.400 0.021 0.000 0.823 3 E CB 0.021 29.731 29.700 0.017 0.000 0.766 3 E HN 0.196 nan 8.360 nan 0.000 0.468 4 L N 0.071 121.306 121.223 0.021 0.000 2.049 4 L HA 0.059 4.398 4.340 -0.001 0.000 0.203 4 L C 0.439 177.265 176.870 -0.074 0.000 1.074 4 L CA 0.357 55.189 54.840 -0.014 0.000 0.749 4 L CB 0.051 42.123 42.059 0.022 0.000 0.907 4 L HN 0.134 nan 8.230 nan 0.000 0.439 5 I N 1.217 121.769 120.570 -0.031 0.000 2.310 5 I HA 0.191 4.360 4.170 -0.001 0.000 0.287 5 I C 0.131 176.326 176.117 0.129 0.000 1.073 5 I CA -0.200 61.063 61.300 -0.061 0.000 1.216 5 I CB 0.649 38.571 38.000 -0.131 0.000 1.415 5 I HN 0.067 nan 8.210 nan 0.000 0.480 6 K N 3.129 123.574 120.400 0.075 0.000 2.155 6 K HA 0.154 4.473 4.320 -0.001 0.000 0.237 6 K C 1.072 177.797 176.600 0.208 0.000 1.040 6 K CA -0.369 55.995 56.287 0.127 0.000 0.912 6 K CB 1.097 33.637 32.500 0.066 0.000 1.137 6 K HN 0.235 nan 8.250 nan 0.000 0.498 7 E N 0.510 120.809 120.200 0.165 0.000 2.106 7 E HA -0.094 4.256 4.350 -0.001 0.000 0.192 7 E C -0.586 176.107 176.600 0.154 0.000 0.984 7 E CA 1.332 57.842 56.400 0.184 0.000 0.806 7 E CB 0.038 29.790 29.700 0.087 0.000 0.750 7 E HN 0.407 nan 8.360 nan 0.000 0.458 8 N N -0.494 118.273 118.700 0.112 0.000 2.314 8 N HA 0.356 5.096 4.740 -0.001 0.000 0.294 8 N C -1.053 174.515 175.510 0.097 0.000 1.029 8 N CA -0.437 52.672 53.050 0.098 0.000 0.845 8 N CB 1.471 40.000 38.487 0.070 0.000 1.321 8 N HN -0.123 nan 8.380 nan 0.000 0.481 9 M N 1.548 121.223 119.600 0.124 0.000 2.386 9 M HA 0.311 4.790 4.480 -0.001 0.000 0.293 9 M C -0.827 175.571 176.300 0.163 0.000 1.120 9 M CA -0.486 54.902 55.300 0.147 0.000 0.909 9 M CB 1.696 34.335 32.600 0.065 0.000 1.661 9 M HN 0.525 nan 8.290 nan 0.000 0.452 10 H N 3.395 122.533 119.070 0.113 0.000 2.505 10 H HA 0.737 5.292 4.556 -0.001 0.000 0.355 10 H C -0.333 175.025 175.328 0.050 0.000 1.179 10 H CA -0.157 55.935 56.048 0.073 0.000 1.343 10 H CB 1.808 31.587 29.762 0.027 0.000 1.501 10 H HN 0.612 nan 8.280 nan 0.000 0.569 11 M N 0.509 120.167 119.600 0.097 0.000 2.501 11 M HA 0.513 4.993 4.480 -0.001 0.000 0.293 11 M C -1.539 174.701 176.300 -0.099 0.000 1.192 11 M CA -0.986 54.264 55.300 -0.083 0.000 0.886 11 M CB 3.159 35.649 32.600 -0.183 0.000 1.710 11 M HN 0.225 nan 8.290 nan 0.000 0.457 12 K N 2.378 122.670 120.400 -0.180 0.000 2.324 12 K HA 0.786 5.106 4.320 -0.001 0.000 0.253 12 K C -1.897 174.571 176.600 -0.221 0.000 0.932 12 K CA -0.747 55.435 56.287 -0.174 0.000 0.799 12 K CB 3.217 35.640 32.500 -0.129 0.000 1.154 12 K HN 0.855 nan 8.250 nan 0.000 0.425 13 L N 2.905 123.991 121.223 -0.228 0.000 2.408 13 L HA 0.498 4.838 4.340 -0.001 0.000 0.268 13 L C -1.804 174.890 176.870 -0.292 0.000 0.986 13 L CA -0.723 54.072 54.840 -0.074 0.000 0.820 13 L CB 1.254 43.452 42.059 0.232 0.000 1.303 13 L HN 0.554 nan 8.230 nan 0.000 0.411 14 Y N 5.379 125.753 120.300 0.124 0.000 2.328 14 Y HA 0.591 5.140 4.550 -0.001 0.000 0.336 14 Y C -0.023 175.912 175.900 0.059 0.000 0.960 14 Y CA -0.521 57.632 58.100 0.090 0.000 1.134 14 Y CB 1.915 40.404 38.460 0.048 0.000 1.166 14 Y HN 0.493 nan 8.280 nan 0.000 0.464 15 M N 4.900 124.609 119.600 0.182 0.000 2.395 15 M HA 0.549 5.028 4.480 -0.001 0.000 0.307 15 M C -1.491 174.804 176.300 -0.008 0.000 1.091 15 M CA -0.242 55.097 55.300 0.065 0.000 0.919 15 M CB 2.279 34.906 32.600 0.045 0.000 1.662 15 M HN 0.892 nan 8.290 nan 0.000 0.440 16 E N 3.339 123.438 120.200 -0.168 0.000 2.445 16 E HA 0.915 5.264 4.350 -0.001 0.000 0.279 16 E C -0.836 175.398 176.600 -0.609 0.000 1.018 16 E CA -0.862 55.276 56.400 -0.436 0.000 0.816 16 E CB 2.129 31.688 29.700 -0.236 0.000 1.356 16 E HN 0.936 nan 8.360 nan 0.000 0.462 17 G N 0.163 108.386 108.800 -0.961 0.000 2.373 17 G HA2 0.385 4.345 3.960 -0.001 0.000 0.250 17 G HA3 0.385 4.345 3.960 -0.001 0.000 0.250 17 G C -1.081 173.412 174.900 -0.678 0.000 1.304 17 G CA -0.134 44.599 45.100 -0.611 0.000 0.948 17 G HN 1.188 nan 8.290 nan 0.000 0.474 18 T N -2.870 111.585 114.554 -0.165 0.000 2.916 18 T HA 0.713 5.063 4.350 -0.001 0.000 0.305 18 T C -1.338 173.488 174.700 0.210 0.000 1.119 18 T CA -0.602 61.572 62.100 0.124 0.000 1.008 18 T CB 2.010 70.948 68.868 0.117 0.000 1.129 18 T HN 1.349 nan 8.240 nan 0.000 0.480 19 V N 3.153 123.189 119.914 0.204 0.000 2.531 19 V HA 0.467 4.586 4.120 -0.001 0.000 0.301 19 V C 0.165 176.283 176.094 0.039 0.000 1.034 19 V CA -0.143 62.102 62.300 -0.092 0.000 0.865 19 V CB 1.057 32.370 31.823 -0.851 0.000 0.995 19 V HN 1.183 nan 8.190 nan 0.000 0.424 20 D N 3.525 123.976 120.400 0.085 0.000 4.259 20 D HA -0.297 4.342 4.640 -0.001 0.000 0.150 20 D C 0.938 177.316 176.300 0.130 0.000 0.731 20 D CA 2.563 56.638 54.000 0.125 0.000 1.138 20 D CB -0.538 40.341 40.800 0.131 0.000 0.540 20 D HN 1.001 nan 8.370 nan 0.000 0.507 21 N N -0.167 118.629 118.700 0.160 0.000 2.299 21 N HA 0.132 4.871 4.740 -0.001 0.000 0.246 21 N C -0.471 175.164 175.510 0.208 0.000 1.254 21 N CA -0.339 52.803 53.050 0.153 0.000 0.879 21 N CB 0.358 38.912 38.487 0.112 0.000 1.214 21 N HN 0.424 nan 8.380 nan 0.000 0.510 22 H N 0.675 119.859 119.070 0.190 0.000 2.597 22 H HA 0.176 4.731 4.556 -0.001 0.000 0.303 22 H C -0.792 174.745 175.328 0.349 0.000 1.057 22 H CA -0.599 55.603 56.048 0.256 0.000 1.261 22 H CB 0.362 30.295 29.762 0.285 0.000 1.397 22 H HN 0.216 nan 8.280 nan 0.000 0.461 23 H N 6.013 124.998 119.070 -0.143 0.000 2.652 23 H HA 0.213 4.769 4.556 -0.001 0.000 0.349 23 H C -0.897 174.485 175.328 0.091 0.000 1.099 23 H CA 0.156 56.182 56.048 -0.036 0.000 1.417 23 H CB 0.403 30.104 29.762 -0.101 0.000 1.457 23 H HN 0.642 nan 8.280 nan 0.000 0.568 24 F N 1.330 120.955 119.950 -0.541 0.000 2.711 24 F HA 0.597 5.124 4.527 -0.001 0.000 0.313 24 F C -1.780 173.864 175.800 -0.261 0.000 1.141 24 F CA -1.178 56.715 58.000 -0.178 0.000 0.941 24 F CB 1.626 40.708 39.000 0.137 0.000 1.349 24 F HN 0.358 nan 8.300 nan 0.000 0.464 25 K N 1.515 121.989 120.400 0.124 0.000 2.535 25 K HA 0.704 5.024 4.320 -0.001 0.000 0.251 25 K C -2.113 174.656 176.600 0.281 0.000 0.942 25 K CA -0.357 55.982 56.287 0.086 0.000 0.798 25 K CB 2.060 34.617 32.500 0.096 0.000 1.267 25 K HN 0.961 nan 8.250 nan 0.000 0.434 26 C N 1.647 121.130 119.300 0.306 0.000 2.614 26 C HA 0.745 5.204 4.460 -0.001 0.000 0.320 26 C C -0.304 174.846 174.990 0.266 0.000 1.200 26 C CA -0.613 58.615 59.018 0.350 0.000 1.700 26 C CB 1.504 29.575 27.740 0.552 0.000 2.275 26 C HN 0.892 nan 8.230 nan 0.000 0.492 27 T N -0.385 114.293 114.554 0.207 0.000 2.907 27 T HA 0.874 5.224 4.350 -0.001 0.000 0.292 27 T C -0.652 174.105 174.700 0.094 0.000 1.043 27 T CA -0.408 61.748 62.100 0.093 0.000 1.003 27 T CB 1.678 70.555 68.868 0.015 0.000 1.084 27 T HN 1.033 nan 8.240 nan 0.000 0.483 28 S N 0.712 116.435 115.700 0.038 0.000 2.556 28 S HA 0.709 5.178 4.470 -0.001 0.000 0.271 28 S C -1.506 173.083 174.600 -0.020 0.000 1.135 28 S CA -1.004 57.212 58.200 0.027 0.000 0.858 28 S CB 2.063 65.316 63.200 0.088 0.000 1.114 28 S HN 0.862 nan 8.310 nan 0.000 0.468 29 E N 0.238 120.432 120.200 -0.010 0.000 2.288 29 E HA 0.744 5.093 4.350 -0.001 0.000 0.268 29 E C -0.186 176.418 176.600 0.006 0.000 0.885 29 E CA -1.331 55.068 56.400 -0.002 0.000 0.767 29 E CB 2.262 31.974 29.700 0.020 0.000 1.220 29 E HN 0.982 nan 8.360 nan 0.000 0.427 30 G N 1.103 109.909 108.800 0.010 0.000 2.554 30 G HA2 0.458 4.418 3.960 -0.001 0.000 0.306 30 G HA3 0.458 4.418 3.960 -0.001 0.000 0.306 30 G C -1.610 173.254 174.900 -0.060 0.000 1.320 30 G CA -0.633 44.453 45.100 -0.023 0.000 0.800 30 G HN 0.476 nan 8.290 nan 0.000 0.481 31 E N -0.994 119.121 120.200 -0.142 0.000 2.430 31 E HA 0.763 5.112 4.350 -0.001 0.000 0.279 31 E C -0.297 176.194 176.600 -0.181 0.000 1.003 31 E CA -0.377 55.898 56.400 -0.207 0.000 0.801 31 E CB 1.527 30.988 29.700 -0.398 0.000 1.313 31 E HN 1.737 nan 8.360 nan 0.000 0.459 32 G N 0.272 109.058 108.800 -0.023 0.000 2.561 32 G HA2 0.531 4.490 3.960 -0.001 0.000 0.310 32 G HA3 0.531 4.490 3.960 -0.001 0.000 0.310 32 G C -1.585 173.525 174.900 0.349 0.000 1.292 32 G CA -0.928 44.222 45.100 0.082 0.000 0.811 32 G HN 0.294 nan 8.290 nan 0.000 0.482 33 K N 1.198 121.812 120.400 0.358 0.000 2.575 33 K HA 0.366 4.686 4.320 -0.001 0.000 0.236 33 K C -2.092 174.649 176.600 0.236 0.000 0.976 33 K CA -1.627 54.815 56.287 0.258 0.000 0.985 33 K CB 3.071 35.677 32.500 0.177 0.000 1.198 33 K HN 0.050 nan 8.250 nan 0.000 0.464 34 P HA -0.170 nan 4.420 nan 0.000 0.218 34 P C 0.256 177.378 177.300 -0.296 0.000 1.148 34 P CA 1.268 64.137 63.100 -0.386 0.000 0.822 34 P CB 0.114 31.322 31.700 -0.821 0.000 0.784 35 Y N -1.088 119.223 120.300 0.018 0.000 2.500 35 Y HA 0.102 4.652 4.550 -0.001 0.000 0.270 35 Y C 1.946 177.870 175.900 0.041 0.000 1.134 35 Y CA 0.495 58.613 58.100 0.031 0.000 1.293 35 Y CB -0.360 38.109 38.460 0.015 0.000 1.063 35 Y HN 0.018 nan 8.280 nan 0.000 0.534 36 E N -0.595 119.710 120.200 0.175 0.000 2.472 36 E HA 0.159 4.508 4.350 -0.001 0.000 0.196 36 E C 1.399 178.048 176.600 0.081 0.000 1.033 36 E CA 0.403 56.874 56.400 0.119 0.000 0.886 36 E CB 0.299 30.069 29.700 0.115 0.000 0.944 36 E HN 0.437 nan 8.360 nan 0.000 0.492 37 G N 2.378 111.229 108.800 0.085 0.000 2.176 37 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.252 37 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.252 37 G C 0.319 175.245 174.900 0.043 0.000 1.024 37 G CA 0.741 45.870 45.100 0.049 0.000 0.755 37 G HN 0.332 nan 8.290 nan 0.000 0.507 38 T N -2.562 112.047 114.554 0.092 0.000 2.912 38 T HA 0.801 5.151 4.350 -0.001 0.000 0.288 38 T C -0.586 174.091 174.700 -0.039 0.000 1.030 38 T CA 0.149 62.253 62.100 0.008 0.000 1.020 38 T CB 2.477 71.413 68.868 0.113 0.000 1.056 38 T HN 1.354 nan 8.240 nan 0.000 0.480 39 Q N 0.064 119.704 119.800 -0.266 0.000 2.527 39 Q HA 0.615 4.955 4.340 -0.001 0.000 0.280 39 Q C -1.754 174.090 176.000 -0.261 0.000 0.977 39 Q CA -1.064 54.540 55.803 -0.331 0.000 0.837 39 Q CB 1.530 29.887 28.738 -0.635 0.000 1.454 39 Q HN 0.597 nan 8.270 nan 0.000 0.387 40 T N 1.870 116.348 114.554 -0.127 0.000 2.876 40 T HA 0.717 5.066 4.350 -0.001 0.000 0.289 40 T C -1.070 173.591 174.700 -0.065 0.000 1.014 40 T CA -0.606 61.487 62.100 -0.012 0.000 0.986 40 T CB 1.425 70.338 68.868 0.076 0.000 1.021 40 T HN 0.615 nan 8.240 nan 0.000 0.458 41 M N 2.080 121.650 119.600 -0.050 0.000 2.386 41 M HA 0.516 4.996 4.480 -0.001 0.000 0.293 41 M C -1.243 174.984 176.300 -0.121 0.000 1.120 41 M CA -0.627 54.635 55.300 -0.064 0.000 0.909 41 M CB 2.178 34.760 32.600 -0.030 0.000 1.661 41 M HN 0.405 nan 8.290 nan 0.000 0.452 42 R N 4.239 124.667 120.500 -0.120 0.000 2.246 42 R HA 0.640 4.980 4.340 -0.001 0.000 0.332 42 R C -1.358 174.787 176.300 -0.258 0.000 0.974 42 R CA -0.234 55.733 56.100 -0.222 0.000 0.837 42 R CB 0.930 31.208 30.300 -0.036 0.000 1.145 42 R HN 0.603 nan 8.270 nan 0.000 0.467 43 I N 2.840 123.130 120.570 -0.466 0.000 2.441 43 I HA 0.344 4.514 4.170 -0.001 0.000 0.295 43 I C -0.156 175.800 176.117 -0.269 0.000 0.994 43 I CA -0.681 60.419 61.300 -0.334 0.000 1.144 43 I CB 1.736 39.445 38.000 -0.484 0.000 1.314 43 I HN 0.295 nan 8.210 nan 0.000 0.445 44 K N 5.085 125.474 120.400 -0.018 0.000 2.345 44 K HA 0.552 4.871 4.320 -0.001 0.000 0.255 44 K C -1.174 175.515 176.600 0.148 0.000 0.934 44 K CA -0.842 55.497 56.287 0.088 0.000 0.801 44 K CB 2.727 35.315 32.500 0.145 0.000 1.137 44 K HN 0.254 nan 8.250 nan 0.000 0.424 45 V N 3.870 123.874 119.914 0.149 0.000 2.427 45 V HA 0.001 4.121 4.120 -0.001 0.000 0.268 45 V C 1.108 177.303 176.094 0.167 0.000 1.046 45 V CA -0.126 62.292 62.300 0.197 0.000 0.970 45 V CB 0.831 32.752 31.823 0.164 0.000 1.001 45 V HN 0.760 nan 8.190 nan 0.000 0.476 46 V N 1.357 121.382 119.914 0.185 0.000 3.621 46 V HA 0.437 4.556 4.120 -0.001 0.000 0.263 46 V C 0.522 176.706 176.094 0.149 0.000 1.272 46 V CA 0.409 62.799 62.300 0.150 0.000 1.080 46 V CB -0.072 31.836 31.823 0.142 0.000 0.816 46 V HN 0.795 nan 8.190 nan 0.000 0.451 47 E N 0.011 120.320 120.200 0.182 0.000 2.314 47 E HA 0.581 4.930 4.350 -0.001 0.000 0.272 47 E C 0.429 177.171 176.600 0.237 0.000 0.884 47 E CA -0.384 56.127 56.400 0.186 0.000 0.753 47 E CB 1.832 31.649 29.700 0.195 0.000 1.213 47 E HN 0.361 nan 8.360 nan 0.000 0.432 48 G N 1.780 110.715 108.800 0.224 0.000 2.159 48 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.256 48 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.256 48 G C 0.433 175.554 174.900 0.368 0.000 0.977 48 G CA -0.143 45.146 45.100 0.316 0.000 0.652 48 G HN 0.724 nan 8.290 nan 0.000 0.531 49 G N 0.431 109.353 108.800 0.203 0.000 2.444 49 G HA2 0.664 4.623 3.960 -0.001 0.000 0.268 49 G HA3 0.664 4.623 3.960 -0.001 0.000 0.268 49 G C -1.047 173.896 174.900 0.072 0.000 1.203 49 G CA -0.262 44.901 45.100 0.106 0.000 0.835 49 G HN 0.340 nan 8.290 nan 0.000 0.543 50 P HA 0.318 nan 4.420 nan 0.000 0.276 50 P C -0.177 177.024 177.300 -0.165 0.000 1.244 50 P CA -0.627 62.436 63.100 -0.062 0.000 0.801 50 P CB 1.040 32.694 31.700 -0.076 0.000 1.006 51 L N 2.621 123.663 121.223 -0.302 0.000 2.380 51 L HA 0.196 4.536 4.340 -0.001 0.000 0.273 51 L C -1.219 175.259 176.870 -0.654 0.000 1.138 51 L CA -1.464 52.983 54.840 -0.656 0.000 0.832 51 L CB 0.623 42.066 42.059 -1.028 0.000 1.124 51 L HN 0.332 nan 8.230 nan 0.000 0.454 52 P HA 0.046 nan 4.420 nan 0.000 0.257 52 P C -0.636 176.542 177.300 -0.203 0.000 1.281 52 P CA 0.370 63.260 63.100 -0.351 0.000 0.826 52 P CB -0.088 31.457 31.700 -0.258 0.000 1.237 53 F N -2.086 117.732 119.950 -0.221 0.000 2.620 53 F HA 0.817 5.344 4.527 -0.001 0.000 0.320 53 F C -0.329 175.356 175.800 -0.191 0.000 1.069 53 F CA -2.533 55.332 58.000 -0.225 0.000 0.953 53 F CB 0.331 39.139 39.000 -0.321 0.000 1.322 53 F HN -0.230 nan 8.300 nan 0.000 0.479 54 A N 1.588 124.442 122.820 0.058 0.000 2.548 54 A HA 0.118 4.438 4.320 -0.001 0.000 0.247 54 A C 0.596 178.249 177.584 0.116 0.000 1.067 54 A CA -0.163 51.890 52.037 0.026 0.000 0.757 54 A CB -0.712 18.275 19.000 -0.022 0.000 0.996 54 A HN 0.953 nan 8.150 nan 0.000 0.504 55 F N 1.806 121.724 119.950 -0.054 0.000 2.269 55 F HA -0.179 4.348 4.527 -0.001 0.000 0.301 55 F C 1.529 177.405 175.800 0.127 0.000 1.082 55 F CA 2.177 60.183 58.000 0.010 0.000 1.360 55 F CB 0.102 39.072 39.000 -0.049 0.000 1.041 55 F HN 0.713 nan 8.300 nan 0.000 0.512 56 D N 0.817 121.347 120.400 0.216 0.000 2.190 56 D HA -0.236 4.403 4.640 -0.001 0.000 0.200 56 D C 2.244 178.771 176.300 0.379 0.000 0.992 56 D CA 1.872 56.018 54.000 0.244 0.000 0.854 56 D CB -0.532 40.236 40.800 -0.053 0.000 0.936 56 D HN 0.596 nan 8.370 nan 0.000 0.462 57 I N -2.355 118.326 120.570 0.184 0.000 3.111 57 I HA -0.057 4.112 4.170 -0.001 0.000 0.272 57 I C 1.517 177.681 176.117 0.078 0.000 1.268 57 I CA 0.722 62.143 61.300 0.201 0.000 1.467 57 I CB -0.174 37.752 38.000 -0.124 0.000 1.087 57 I HN -0.116 nan 8.210 nan 0.000 0.467 58 L N 0.813 122.002 121.223 -0.057 0.000 2.616 58 L HA 0.369 4.708 4.340 -0.001 0.000 0.229 58 L C 2.792 179.681 176.870 0.031 0.000 1.110 58 L CA 0.484 55.249 54.840 -0.125 0.000 0.884 58 L CB -0.321 41.548 42.059 -0.315 0.000 1.115 58 L HN 0.218 nan 8.230 nan 0.000 0.481 59 A N 0.919 123.831 122.820 0.153 0.000 1.908 59 A HA -0.225 4.094 4.320 -0.001 0.000 0.218 59 A C 2.414 180.126 177.584 0.213 0.000 1.181 59 A CA 2.385 54.617 52.037 0.324 0.000 0.627 59 A CB -0.945 18.320 19.000 0.442 0.000 0.818 59 A HN 0.481 nan 8.150 nan 0.000 0.445 60 T N -3.704 110.850 114.554 -0.001 0.000 3.113 60 T HA 0.029 4.378 4.350 -0.001 0.000 0.263 60 T C 1.581 176.236 174.700 -0.075 0.000 1.143 60 T CA 1.507 63.513 62.100 -0.156 0.000 1.090 60 T CB -0.145 68.494 68.868 -0.381 0.000 0.922 60 T HN 0.206 nan 8.240 nan 0.000 0.521 61 S N -0.002 115.700 115.700 0.004 0.000 2.517 61 S HA 0.395 4.864 4.470 -0.001 0.000 0.214 61 S C 0.199 174.781 174.600 -0.029 0.000 0.991 61 S CA -0.540 57.683 58.200 0.039 0.000 0.906 61 S CB -0.196 62.962 63.200 -0.070 0.000 0.789 61 S HN 0.507 nan 8.310 nan 0.000 0.513 67 K N 0.665 121.148 120.400 0.139 0.000 2.439 67 K HA 0.035 4.354 4.320 -0.001 0.000 0.197 67 K C 1.660 178.213 176.600 -0.079 0.000 1.041 67 K CA 1.001 57.119 56.287 -0.282 0.000 0.970 67 K CB -0.757 30.901 32.500 -1.403 0.000 0.773 67 K HN 0.553 nan 8.250 nan 0.000 0.479 68 T N 0.808 115.543 114.554 0.303 0.000 2.915 68 T HA -0.050 4.300 4.350 -0.001 0.000 0.269 68 T C 0.572 175.201 174.700 -0.119 0.000 1.071 68 T CA 0.799 63.003 62.100 0.174 0.000 1.132 68 T CB -0.196 68.779 68.868 0.178 0.000 0.878 68 T HN 0.089 nan 8.240 nan 0.000 0.479 69 F N 1.446 121.437 119.950 0.068 0.000 2.894 69 F HA 0.464 4.990 4.527 -0.001 0.000 0.310 69 F C 0.041 175.823 175.800 -0.030 0.000 1.204 69 F CA -0.828 57.176 58.000 0.006 0.000 1.290 69 F CB -0.485 38.533 39.000 0.029 0.000 1.317 69 F HN 0.016 nan 8.300 nan 0.000 0.545 70 I N 0.590 121.210 120.570 0.084 0.000 2.406 70 I HA 0.201 4.370 4.170 -0.001 0.000 0.290 70 I C 0.010 176.143 176.117 0.027 0.000 0.999 70 I CA -1.042 60.249 61.300 -0.015 0.000 1.124 70 I CB 1.387 39.331 38.000 -0.092 0.000 1.289 70 I HN -0.013 nan 8.210 nan 0.000 0.441 71 N N 5.060 123.736 118.700 -0.039 0.000 2.400 71 N HA -0.001 4.739 4.740 -0.001 0.000 0.267 71 N C -0.522 174.955 175.510 -0.055 0.000 1.208 71 N CA 0.112 53.168 53.050 0.010 0.000 0.951 71 N CB -0.025 38.465 38.487 0.005 0.000 1.227 71 N HN 0.374 nan 8.380 nan 0.000 0.488 72 H N 1.225 120.284 119.070 -0.019 0.000 3.067 72 H HA 0.115 4.671 4.556 -0.001 0.000 0.265 72 H C 0.672 175.959 175.328 -0.069 0.000 1.234 72 H CA -0.050 55.958 56.048 -0.067 0.000 1.452 72 H CB 0.083 29.795 29.762 -0.083 0.000 1.527 72 H HN 0.504 nan 8.280 nan 0.000 0.486 73 T N 0.103 114.624 114.554 -0.054 0.000 2.824 73 T HA 0.130 4.479 4.350 -0.001 0.000 0.277 73 T C 0.644 175.307 174.700 -0.063 0.000 0.975 73 T CA -0.926 61.152 62.100 -0.036 0.000 0.966 73 T CB 0.884 69.728 68.868 -0.041 0.000 1.054 73 T HN 0.790 nan 8.240 nan 0.000 0.533 74 Q N -0.420 119.378 119.800 -0.003 0.000 2.480 74 Q HA -0.203 4.137 4.340 -0.001 0.000 0.265 74 Q C 0.988 177.035 176.000 0.080 0.000 1.072 74 Q CA 0.805 56.642 55.803 0.057 0.000 1.018 74 Q CB -2.112 26.694 28.738 0.112 0.000 1.433 74 Q HN 1.694 nan 8.270 nan 0.000 0.513 75 G N -0.012 108.808 108.800 0.033 0.000 2.203 75 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.263 75 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.263 75 G C 0.199 175.100 174.900 0.002 0.000 1.012 75 G CA 0.393 45.513 45.100 0.033 0.000 0.749 75 G HN 0.504 nan 8.290 nan 0.000 0.512 76 I N 1.606 122.118 120.570 -0.098 0.000 2.587 76 I HA 0.164 4.334 4.170 -0.001 0.000 0.284 76 I C -1.509 174.504 176.117 -0.175 0.000 1.134 76 I CA -1.702 59.462 61.300 -0.227 0.000 1.410 76 I CB 0.660 38.315 38.000 -0.576 0.000 1.392 76 I HN -0.075 nan 8.210 nan 0.000 0.545 77 P HA -0.033 nan 4.420 nan 0.000 0.265 77 P C -0.701 176.448 177.300 -0.251 0.000 1.193 77 P CA -0.042 62.973 63.100 -0.142 0.000 0.765 77 P CB 0.421 32.074 31.700 -0.078 0.000 0.823 78 D N 3.020 123.234 120.400 -0.310 0.000 2.485 78 D HA 0.069 4.708 4.640 -0.001 0.000 0.221 78 D C 0.760 176.862 176.300 -0.329 0.000 1.112 78 D CA -0.561 53.106 54.000 -0.555 0.000 0.911 78 D CB -0.231 40.206 40.800 -0.606 0.000 1.019 78 D HN 0.170 nan 8.370 nan 0.000 0.516 79 F N 3.116 122.748 119.950 -0.530 0.000 2.115 79 F HA -0.265 4.261 4.527 -0.001 0.000 0.300 79 F C 1.111 176.492 175.800 -0.698 0.000 1.092 79 F CA 1.764 59.376 58.000 -0.646 0.000 1.245 79 F CB -0.140 38.305 39.000 -0.924 0.000 0.995 79 F HN 0.321 nan 8.300 nan 0.000 0.481 80 F N 0.044 119.819 119.950 -0.292 0.000 2.118 80 F HA -0.028 4.499 4.527 -0.001 0.000 0.293 80 F C 2.362 178.058 175.800 -0.172 0.000 1.102 80 F CA 1.149 58.850 58.000 -0.499 0.000 1.247 80 F CB -0.865 37.862 39.000 -0.455 0.000 1.017 80 F HN -0.296 nan 8.300 nan 0.000 0.475 81 K N 0.308 120.779 120.400 0.119 0.000 2.097 81 K HA -0.195 4.125 4.320 -0.001 0.000 0.206 81 K C 1.974 178.667 176.600 0.155 0.000 1.049 81 K CA 1.371 57.786 56.287 0.213 0.000 0.933 81 K CB -0.361 32.163 32.500 0.040 0.000 0.717 81 K HN 0.382 nan 8.250 nan 0.000 0.442 82 Q N 0.134 119.900 119.800 -0.057 0.000 2.291 82 Q HA -0.074 4.265 4.340 -0.001 0.000 0.206 82 Q C 1.857 177.764 176.000 -0.155 0.000 0.976 82 Q CA 0.944 56.687 55.803 -0.099 0.000 0.875 82 Q CB 0.102 28.737 28.738 -0.172 0.000 0.927 82 Q HN 0.177 nan 8.270 nan 0.000 0.450 83 S N 0.045 115.566 115.700 -0.299 0.000 2.447 83 S HA -0.021 4.448 4.470 -0.001 0.000 0.233 83 S C 0.235 174.642 174.600 -0.323 0.000 1.006 83 S CA 0.430 58.389 58.200 -0.401 0.000 0.957 83 S CB -0.022 62.882 63.200 -0.494 0.000 0.773 83 S HN 0.184 nan 8.310 nan 0.000 0.507 84 F N 1.960 121.931 119.950 0.034 0.000 2.382 84 F HA 0.256 4.783 4.527 -0.001 0.000 0.331 84 F C -1.072 174.738 175.800 0.016 0.000 1.121 84 F CA -2.174 55.852 58.000 0.044 0.000 1.183 84 F CB 0.245 39.281 39.000 0.060 0.000 1.207 84 F HN -0.070 nan 8.300 nan 0.000 0.555 85 P HA -0.044 nan 4.420 nan 0.000 0.236 85 P C 0.532 177.954 177.300 0.203 0.000 1.177 85 P CA 0.959 64.209 63.100 0.250 0.000 0.773 85 P CB 0.230 32.011 31.700 0.135 0.000 0.878 86 E N 0.289 120.531 120.200 0.071 0.000 2.072 86 E HA 0.175 4.525 4.350 -0.001 0.000 0.191 86 E C 1.395 177.976 176.600 -0.032 0.000 0.985 86 E CA 1.291 57.698 56.400 0.012 0.000 0.801 86 E CB -0.660 29.023 29.700 -0.028 0.000 0.750 86 E HN 0.310 nan 8.360 nan 0.000 0.452 87 G N -0.519 108.153 108.800 -0.213 0.000 2.582 87 G HA2 -0.003 3.957 3.960 -0.001 0.000 0.222 87 G HA3 -0.003 3.957 3.960 -0.001 0.000 0.222 87 G C -0.618 174.196 174.900 -0.142 0.000 1.311 87 G CA -0.510 44.373 45.100 -0.361 0.000 0.915 87 G HN 0.366 nan 8.290 nan 0.000 0.528 88 F N -2.370 117.497 119.950 -0.139 0.000 2.745 88 F HA 0.910 5.436 4.527 -0.000 0.000 0.316 88 F C -0.013 175.844 175.800 0.094 0.000 1.155 88 F CA -0.296 57.698 58.000 -0.010 0.000 0.937 88 F CB 1.400 40.429 39.000 0.049 0.000 1.361 88 F HN 1.327 nan 8.300 nan 0.000 0.472 89 T N -1.278 113.497 114.554 0.368 0.000 2.906 89 T HA 0.731 5.081 4.350 -0.001 0.000 0.295 89 T C -1.560 173.408 174.700 0.448 0.000 1.075 89 T CA -0.649 61.565 62.100 0.190 0.000 1.005 89 T CB 2.249 71.147 68.868 0.051 0.000 1.136 89 T HN 1.275 nan 8.240 nan 0.000 0.498 90 W N 0.886 122.306 121.300 0.199 0.000 3.033 90 W HA 0.733 5.393 4.660 -0.001 0.000 0.336 90 W C -1.305 175.185 176.519 -0.049 0.000 1.173 90 W CA -1.031 56.350 57.345 0.060 0.000 1.185 90 W CB 1.276 30.765 29.460 0.048 0.000 1.425 90 W HN 0.962 nan 8.180 nan 0.000 0.536 91 E N 2.306 122.674 120.200 0.280 0.000 2.272 91 E HA 0.696 5.045 4.350 -0.001 0.000 0.269 91 E C -1.554 175.143 176.600 0.160 0.000 0.877 91 E CA -1.126 55.382 56.400 0.181 0.000 0.755 91 E CB 3.457 33.184 29.700 0.046 0.000 1.192 91 E HN 0.560 nan 8.360 nan 0.000 0.422 92 R N 1.641 122.252 120.500 0.185 0.000 2.651 92 R HA 0.513 4.853 4.340 -0.001 0.000 0.278 92 R C -2.045 174.276 176.300 0.036 0.000 1.010 92 R CA -0.811 55.327 56.100 0.063 0.000 0.896 92 R CB 2.570 32.901 30.300 0.051 0.000 1.211 92 R HN 0.440 nan 8.270 nan 0.000 0.456 93 V N 3.353 123.254 119.914 -0.022 0.000 2.487 93 V HA 0.559 4.679 4.120 -0.001 0.000 0.298 93 V C -1.190 174.872 176.094 -0.054 0.000 1.028 93 V CA -0.126 62.166 62.300 -0.014 0.000 0.860 93 V CB 2.134 33.950 31.823 -0.011 0.000 0.991 93 V HN 0.872 nan 8.190 nan 0.000 0.427 94 T N 5.014 119.550 114.554 -0.030 0.000 2.770 94 T HA 0.490 4.839 4.350 -0.001 0.000 0.283 94 T C -0.294 174.376 174.700 -0.049 0.000 0.988 94 T CA -0.228 61.814 62.100 -0.097 0.000 0.957 94 T CB 1.174 69.987 68.868 -0.092 0.000 0.930 94 T HN 0.766 nan 8.240 nan 0.000 0.443 95 T N 3.821 118.296 114.554 -0.131 0.000 2.791 95 T HA 0.422 4.771 4.350 -0.001 0.000 0.288 95 T C -0.700 173.924 174.700 -0.127 0.000 0.999 95 T CA -0.496 61.565 62.100 -0.066 0.000 0.952 95 T CB 0.228 69.064 68.868 -0.054 0.000 0.938 95 T HN 0.376 nan 8.240 nan 0.000 0.444 96 Y N 1.466 121.747 120.300 -0.032 0.000 2.309 96 Y HA 0.191 4.740 4.550 -0.001 0.000 0.327 96 Y C 1.798 177.683 175.900 -0.024 0.000 1.172 96 Y CA -0.598 57.506 58.100 0.007 0.000 1.280 96 Y CB 0.704 39.179 38.460 0.025 0.000 1.234 96 Y HN 0.693 nan 8.280 nan 0.000 0.512 97 E N 0.672 120.948 120.200 0.127 0.000 2.409 97 E HA -0.163 4.186 4.350 -0.001 0.000 0.198 97 E C 0.463 177.096 176.600 0.056 0.000 1.024 97 E CA 1.073 57.512 56.400 0.066 0.000 0.861 97 E CB 0.080 29.812 29.700 0.053 0.000 0.788 97 E HN 0.669 nan 8.360 nan 0.000 0.521 98 D N -1.478 118.968 120.400 0.076 0.000 2.368 98 D HA 0.077 4.717 4.640 -0.001 0.000 0.218 98 D C 1.188 177.472 176.300 -0.027 0.000 1.112 98 D CA 0.554 54.570 54.000 0.027 0.000 0.834 98 D CB 0.706 41.526 40.800 0.035 0.000 0.953 98 D HN 0.163 nan 8.370 nan 0.000 0.505 99 G N -0.531 108.240 108.800 -0.048 0.000 2.481 99 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.200 99 G HA3 -0.129 3.831 3.960 -0.001 0.000 0.200 99 G C 0.749 175.482 174.900 -0.278 0.000 1.012 99 G CA -0.176 44.849 45.100 -0.125 0.000 0.676 99 G HN 0.696 nan 8.290 nan 0.000 0.488 100 G N 0.099 108.598 108.800 -0.502 0.000 2.353 100 G HA2 0.518 4.478 3.960 -0.001 0.000 0.239 100 G HA3 0.518 4.478 3.960 -0.001 0.000 0.239 100 G C -0.237 174.324 174.900 -0.564 0.000 1.295 100 G CA 0.825 45.145 45.100 -1.300 0.000 0.884 100 G HN 1.148 nan 8.290 nan 0.000 0.537 101 V N 3.474 123.091 119.914 -0.495 0.000 2.577 101 V HA 0.458 4.578 4.120 -0.001 0.000 0.303 101 V C -0.201 175.991 176.094 0.164 0.000 1.042 101 V CA -0.669 61.603 62.300 -0.047 0.000 0.872 101 V CB 1.717 33.512 31.823 -0.046 0.000 0.998 101 V HN 0.698 nan 8.190 nan 0.000 0.423 102 L N 5.366 126.751 121.223 0.271 0.000 2.372 102 L HA 0.691 5.031 4.340 -0.001 0.000 0.273 102 L C 0.362 177.317 176.870 0.142 0.000 0.989 102 L CA -0.005 54.994 54.840 0.265 0.000 0.841 102 L CB 1.953 44.221 42.059 0.348 0.000 1.225 102 L HN 0.872 nan 8.230 nan 0.000 0.414 103 T N 1.938 116.553 114.554 0.101 0.000 2.909 103 T HA 0.861 5.210 4.350 -0.001 0.000 0.286 103 T C -0.180 174.567 174.700 0.078 0.000 1.002 103 T CA -0.410 61.734 62.100 0.073 0.000 1.074 103 T CB 1.802 70.697 68.868 0.045 0.000 0.984 103 T HN 0.735 nan 8.240 nan 0.000 0.495 104 A N 2.237 125.122 122.820 0.107 0.000 2.455 104 A HA 0.741 5.061 4.320 -0.001 0.000 0.300 104 A C -0.171 177.441 177.584 0.047 0.000 1.040 104 A CA -0.891 51.213 52.037 0.111 0.000 0.697 104 A CB 1.721 20.881 19.000 0.266 0.000 1.265 104 A HN 0.887 nan 8.150 nan 0.000 0.407 105 T N 1.831 116.284 114.554 -0.168 0.000 2.893 105 T HA 0.693 5.042 4.350 -0.001 0.000 0.291 105 T C -0.896 173.434 174.700 -0.617 0.000 1.028 105 T CA -0.520 61.391 62.100 -0.315 0.000 0.995 105 T CB 1.640 70.404 68.868 -0.174 0.000 1.051 105 T HN 0.653 nan 8.240 nan 0.000 0.470 106 Q N 1.678 120.961 119.800 -0.862 0.000 2.309 106 Q HA 0.345 4.685 4.340 -0.001 0.000 0.273 106 Q C -2.101 173.547 176.000 -0.587 0.000 1.040 106 Q CA -0.542 54.683 55.803 -0.963 0.000 0.834 106 Q CB 2.826 30.355 28.738 -2.016 0.000 1.345 106 Q HN 0.801 nan 8.270 nan 0.000 0.414 107 D N 0.974 121.168 120.400 -0.342 0.000 2.308 107 D HA 0.433 5.073 4.640 -0.001 0.000 0.242 107 D C -1.264 174.953 176.300 -0.139 0.000 1.059 107 D CA -0.008 53.868 54.000 -0.207 0.000 0.830 107 D CB 1.386 42.116 40.800 -0.117 0.000 1.161 107 D HN 0.220 nan 8.370 nan 0.000 0.494 108 T N 2.486 116.903 114.554 -0.228 0.000 2.770 108 T HA 0.571 4.920 4.350 -0.001 0.000 0.283 108 T C -0.598 174.064 174.700 -0.064 0.000 0.988 108 T CA -0.672 61.347 62.100 -0.134 0.000 0.957 108 T CB 1.069 69.539 68.868 -0.664 0.000 0.930 108 T HN 0.426 nan 8.240 nan 0.000 0.443 109 S N 2.700 118.467 115.700 0.112 0.000 2.704 109 S HA 0.839 5.309 4.470 -0.001 0.000 0.296 109 S C -1.327 173.405 174.600 0.219 0.000 1.138 109 S CA -1.056 57.242 58.200 0.163 0.000 0.875 109 S CB 1.581 64.831 63.200 0.083 0.000 1.151 109 S HN 0.486 nan 8.310 nan 0.000 0.500 110 L N 1.252 122.606 121.223 0.219 0.000 2.342 110 L HA 0.580 4.920 4.340 -0.001 0.000 0.276 110 L C -1.156 175.754 176.870 0.068 0.000 0.997 110 L CA -0.087 54.817 54.840 0.107 0.000 0.838 110 L CB 1.467 43.567 42.059 0.068 0.000 1.224 110 L HN 0.746 nan 8.230 nan 0.000 0.416 111 Q N 4.004 123.825 119.800 0.034 0.000 2.339 111 Q HA 0.299 4.639 4.340 -0.001 0.000 0.268 111 Q C -1.040 174.966 176.000 0.011 0.000 1.027 111 Q CA -0.274 55.545 55.803 0.027 0.000 0.759 111 Q CB 1.784 30.540 28.738 0.030 0.000 1.244 111 Q HN 0.733 nan 8.270 nan 0.000 0.464 112 D N 2.642 123.048 120.400 0.009 0.000 2.735 112 D HA -0.223 4.417 4.640 -0.001 0.000 0.235 112 D C 0.761 177.058 176.300 -0.006 0.000 1.175 112 D CA 1.478 55.479 54.000 0.002 0.000 0.683 112 D CB -0.655 40.146 40.800 0.001 0.000 1.008 112 D HN 1.092 nan 8.370 nan 0.000 0.416 113 G N -0.947 107.846 108.800 -0.012 0.000 2.179 113 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.260 113 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.260 113 G C 0.465 175.363 174.900 -0.003 0.000 0.977 113 G CA 0.463 45.556 45.100 -0.012 0.000 0.641 113 G HN 0.791 nan 8.290 nan 0.000 0.533 114 C N 0.756 120.050 119.300 -0.010 0.000 2.456 114 C HA 0.798 5.258 4.460 -0.001 0.000 0.325 114 C C 0.589 175.560 174.990 -0.032 0.000 1.217 114 C CA -1.184 57.835 59.018 0.002 0.000 1.687 114 C CB 0.534 28.273 27.740 -0.001 0.000 2.270 114 C HN 0.417 nan 8.230 nan 0.000 0.499 115 L N 5.787 126.978 121.223 -0.054 0.000 2.292 115 L HA 0.519 4.858 4.340 -0.001 0.000 0.284 115 L C -0.496 176.218 176.870 -0.260 0.000 1.065 115 L CA -0.088 54.680 54.840 -0.120 0.000 0.806 115 L CB 1.029 43.041 42.059 -0.079 0.000 1.175 115 L HN 0.535 nan 8.230 nan 0.000 0.431 116 I N 3.749 124.230 120.570 -0.149 0.000 2.382 116 I HA 0.286 4.455 4.170 -0.001 0.000 0.286 116 I C -0.910 175.232 176.117 0.042 0.000 1.002 116 I CA -0.190 61.065 61.300 -0.076 0.000 1.135 116 I CB 1.004 39.045 38.000 0.068 0.000 1.288 116 I HN 0.224 nan 8.210 nan 0.000 0.448 117 Y N 4.738 125.110 120.300 0.121 0.000 2.331 117 Y HA 0.488 5.038 4.550 -0.001 0.000 0.338 117 Y C 0.208 176.171 175.900 0.106 0.000 0.992 117 Y CA -1.446 56.700 58.100 0.076 0.000 1.121 117 Y CB 0.926 39.439 38.460 0.089 0.000 1.184 117 Y HN 0.429 nan 8.280 nan 0.000 0.469 118 N N 2.788 121.594 118.700 0.176 0.000 2.479 118 N HA 0.462 5.202 4.740 -0.001 0.000 0.261 118 N C -1.441 174.039 175.510 -0.051 0.000 0.979 118 N CA -0.289 52.818 53.050 0.095 0.000 0.930 118 N CB 2.374 40.881 38.487 0.033 0.000 1.172 118 N HN 0.285 nan 8.380 nan 0.000 0.499 119 V N 2.549 122.435 119.914 -0.047 0.000 2.555 119 V HA 0.452 4.571 4.120 -0.001 0.000 0.302 119 V C -0.105 175.908 176.094 -0.135 0.000 1.038 119 V CA -0.751 61.454 62.300 -0.158 0.000 0.887 119 V CB 2.063 33.793 31.823 -0.155 0.000 0.991 119 V HN 0.342 nan 8.190 nan 0.000 0.434 120 K N 4.562 124.863 120.400 -0.165 0.000 2.345 120 K HA 0.648 4.967 4.320 -0.001 0.000 0.255 120 K C -1.220 175.318 176.600 -0.104 0.000 0.934 120 K CA -0.568 55.639 56.287 -0.134 0.000 0.801 120 K CB 2.447 34.877 32.500 -0.117 0.000 1.137 120 K HN 0.405 nan 8.250 nan 0.000 0.424 121 I N 2.061 122.572 120.570 -0.098 0.000 2.509 121 I HA 0.426 4.596 4.170 -0.001 0.000 0.293 121 I C -0.176 175.936 176.117 -0.009 0.000 1.020 121 I CA -0.747 60.545 61.300 -0.012 0.000 1.088 121 I CB 1.837 39.904 38.000 0.113 0.000 1.267 121 I HN 0.430 nan 8.210 nan 0.000 0.430 122 R N 2.944 123.464 120.500 0.032 0.000 2.507 122 R HA 0.609 4.949 4.340 -0.001 0.000 0.298 122 R C -0.511 175.841 176.300 0.087 0.000 1.087 122 R CA -0.344 55.784 56.100 0.047 0.000 0.917 122 R CB 1.734 32.051 30.300 0.028 0.000 1.173 122 R HN 0.904 nan 8.270 nan 0.000 0.472 123 G N 2.330 111.191 108.800 0.102 0.000 2.415 123 G HA2 0.576 4.535 3.960 -0.001 0.000 0.327 123 G HA3 0.576 4.535 3.960 -0.001 0.000 0.327 123 G C -0.891 174.144 174.900 0.225 0.000 1.182 123 G CA -0.441 44.787 45.100 0.213 0.000 0.924 123 G HN 0.450 nan 8.290 nan 0.000 0.470 124 V N -0.042 120.016 119.914 0.239 0.000 3.114 124 V HA 0.784 4.904 4.120 -0.001 0.000 0.308 124 V C 0.259 176.342 176.094 -0.019 0.000 1.168 124 V CA -0.886 61.489 62.300 0.125 0.000 1.015 124 V CB 1.684 33.539 31.823 0.053 0.000 1.050 124 V HN 1.039 nan 8.190 nan 0.000 0.433 125 N N -0.036 118.653 118.700 -0.019 0.000 2.776 125 N HA -0.202 4.538 4.740 -0.001 0.000 0.250 125 N C -0.976 174.386 175.510 -0.246 0.000 1.112 125 N CA 1.013 53.992 53.050 -0.118 0.000 0.733 125 N CB -1.710 36.686 38.487 -0.152 0.000 1.097 125 N HN 0.781 nan 8.380 nan 0.000 0.558 126 F N 1.210 121.127 119.950 -0.056 0.000 2.413 126 F HA 0.238 4.764 4.527 -0.001 0.000 0.359 126 F C 1.407 177.178 175.800 -0.049 0.000 1.122 126 F CA 0.112 58.061 58.000 -0.085 0.000 1.160 126 F CB 0.531 39.445 39.000 -0.143 0.000 1.146 126 F HN 0.047 nan 8.300 nan 0.000 0.514 127 T N -1.069 113.525 114.554 0.066 0.000 2.918 127 T HA 0.100 4.450 4.350 -0.001 0.000 0.302 127 T C 1.305 176.041 174.700 0.060 0.000 1.045 127 T CA -0.245 61.883 62.100 0.046 0.000 1.114 127 T CB 1.334 70.210 68.868 0.014 0.000 0.965 127 T HN 0.636 nan 8.240 nan 0.000 0.540 128 S N 1.667 117.396 115.700 0.048 0.000 2.447 128 S HA -0.169 4.301 4.470 -0.001 0.000 0.233 128 S C 1.530 176.147 174.600 0.029 0.000 1.006 128 S CA 0.763 58.989 58.200 0.043 0.000 0.957 128 S CB -0.650 62.572 63.200 0.037 0.000 0.773 128 S HN 0.911 nan 8.310 nan 0.000 0.507 129 N N 1.566 120.280 118.700 0.023 0.000 2.280 129 N HA 0.145 4.884 4.740 -0.001 0.000 0.192 129 N C 0.776 176.293 175.510 0.011 0.000 1.109 129 N CA 0.380 53.438 53.050 0.013 0.000 0.855 129 N CB -0.192 38.301 38.487 0.010 0.000 0.974 129 N HN 0.429 nan 8.380 nan 0.000 0.482 130 G N 1.920 110.732 108.800 0.020 0.000 2.537 130 G HA2 0.281 4.241 3.960 -0.001 0.000 0.273 130 G HA3 0.281 4.241 3.960 -0.001 0.000 0.273 130 G C -1.370 173.535 174.900 0.008 0.000 1.189 130 G CA -1.043 44.067 45.100 0.017 0.000 0.881 130 G HN -0.052 nan 8.290 nan 0.000 0.535 131 P HA -0.106 nan 4.420 nan 0.000 0.218 131 P C 1.965 179.244 177.300 -0.035 0.000 1.148 131 P CA 0.525 63.611 63.100 -0.024 0.000 0.822 131 P CB 0.142 31.821 31.700 -0.034 0.000 0.784 132 V N 0.026 119.922 119.914 -0.030 0.000 2.270 132 V HA -0.211 3.908 4.120 -0.001 0.000 0.245 132 V C 2.649 178.728 176.094 -0.026 0.000 1.043 132 V CA 1.803 64.065 62.300 -0.062 0.000 1.014 132 V CB -1.042 30.708 31.823 -0.122 0.000 0.645 132 V HN 0.039 nan 8.190 nan 0.000 0.447 133 M N -0.822 118.785 119.600 0.012 0.000 2.349 133 M HA -0.024 4.455 4.480 -0.001 0.000 0.266 133 M C 1.961 178.263 176.300 0.003 0.000 1.076 133 M CA 1.208 56.525 55.300 0.029 0.000 1.126 133 M CB -0.915 31.718 32.600 0.055 0.000 1.392 133 M HN 0.338 nan 8.290 nan 0.000 0.440 134 Q N 0.831 120.627 119.800 -0.006 0.000 2.444 134 Q HA 0.057 4.397 4.340 -0.001 0.000 0.206 134 Q C -0.040 175.940 176.000 -0.033 0.000 0.948 134 Q CA 0.131 55.923 55.803 -0.018 0.000 0.946 134 Q CB 0.032 28.761 28.738 -0.015 0.000 1.027 134 Q HN 0.469 nan 8.270 nan 0.000 0.513 135 K N 0.737 121.114 120.400 -0.039 0.000 3.244 135 K HA -0.181 4.138 4.320 -0.001 0.000 0.270 135 K C -0.333 176.236 176.600 -0.053 0.000 1.016 135 K CA 0.505 56.761 56.287 -0.051 0.000 0.754 135 K CB -1.111 31.352 32.500 -0.062 0.000 1.326 135 K HN 0.167 nan 8.250 nan 0.000 0.465 136 K N 0.904 121.271 120.400 -0.055 0.000 2.861 136 K HA 0.050 4.369 4.320 -0.001 0.000 0.210 136 K C 0.188 176.739 176.600 -0.082 0.000 1.112 136 K CA 0.025 56.276 56.287 -0.060 0.000 1.076 136 K CB 0.902 33.372 32.500 -0.049 0.000 0.853 136 K HN 0.395 nan 8.250 nan 0.000 0.463 137 T N -2.405 112.092 114.554 -0.095 0.000 2.912 137 T HA 0.539 4.888 4.350 -0.001 0.000 0.288 137 T C 0.234 174.858 174.700 -0.126 0.000 1.030 137 T CA -0.843 61.174 62.100 -0.138 0.000 1.020 137 T CB 1.226 69.986 68.868 -0.179 0.000 1.056 137 T HN 0.108 nan 8.240 nan 0.000 0.480 138 L N 1.780 122.912 121.223 -0.151 0.000 3.291 138 L HA 0.564 4.903 4.340 -0.001 0.000 0.307 138 L C 0.980 177.794 176.870 -0.095 0.000 1.303 138 L CA -0.443 54.335 54.840 -0.102 0.000 0.949 138 L CB -0.056 41.951 42.059 -0.086 0.000 1.375 138 L HN 1.317 nan 8.230 nan 0.000 0.596 139 G N -0.626 108.080 108.800 -0.156 0.000 2.712 139 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.683 139 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.683 139 G C -1.276 173.520 174.900 -0.173 0.000 1.320 139 G CA -0.859 44.178 45.100 -0.104 0.000 0.847 139 G HN 0.133 nan 8.290 nan 0.000 0.553 140 W N 0.741 122.118 121.300 0.129 0.000 2.496 140 W HA 0.599 5.258 4.660 -0.001 0.000 0.327 140 W C 0.733 177.361 176.519 0.181 0.000 1.086 140 W CA -0.692 56.740 57.345 0.145 0.000 1.222 140 W CB 1.055 30.594 29.460 0.132 0.000 1.304 140 W HN 0.516 nan 8.180 nan 0.000 0.547 141 E N 1.425 121.893 120.200 0.448 0.000 2.422 141 E HA 0.222 4.571 4.350 -0.001 0.000 0.260 141 E C 0.297 177.148 176.600 0.418 0.000 1.108 141 E CA -0.039 56.571 56.400 0.349 0.000 0.943 141 E CB 0.429 30.285 29.700 0.261 0.000 0.961 141 E HN 0.505 nan 8.360 nan 0.000 0.443 142 A N 2.047 125.041 122.820 0.290 0.000 2.466 142 A HA 0.379 4.698 4.320 -0.001 0.000 0.238 142 A C -0.154 177.606 177.584 0.293 0.000 1.074 142 A CA 0.178 52.352 52.037 0.229 0.000 0.774 142 A CB -0.297 18.760 19.000 0.095 0.000 1.015 142 A HN 0.507 nan 8.150 nan 0.000 0.498 143 F N -1.829 118.177 119.950 0.094 0.000 2.745 143 F HA 0.770 5.297 4.527 -0.001 0.000 0.316 143 F C -0.515 175.345 175.800 0.099 0.000 1.155 143 F CA -0.809 57.230 58.000 0.065 0.000 0.937 143 F CB 1.375 40.380 39.000 0.009 0.000 1.361 143 F HN 0.354 nan 8.300 nan 0.000 0.472 144 T N 0.724 115.426 114.554 0.247 0.000 2.840 144 T HA 0.275 4.625 4.350 -0.001 0.000 0.287 144 T C -1.205 173.658 174.700 0.272 0.000 0.991 144 T CA -0.537 61.664 62.100 0.168 0.000 0.964 144 T CB 1.476 70.405 68.868 0.102 0.000 0.954 144 T HN 0.766 nan 8.240 nan 0.000 0.438 145 E N 2.336 122.705 120.200 0.282 0.000 2.313 145 E HA 0.313 4.662 4.350 -0.001 0.000 0.276 145 E C -0.584 176.083 176.600 0.111 0.000 1.031 145 E CA -0.387 56.133 56.400 0.201 0.000 0.857 145 E CB 0.647 30.471 29.700 0.207 0.000 1.040 145 E HN 0.437 nan 8.360 nan 0.000 0.408 146 T N 5.065 119.677 114.554 0.097 0.000 2.767 146 T HA 0.401 4.750 4.350 -0.001 0.000 0.288 146 T C -0.270 174.398 174.700 -0.053 0.000 0.963 146 T CA -0.434 61.676 62.100 0.016 0.000 1.019 146 T CB 0.338 69.284 68.868 0.131 0.000 0.923 146 T HN 0.349 nan 8.240 nan 0.000 0.468 147 L N 4.298 125.349 121.223 -0.287 0.000 2.362 147 L HA 0.737 5.076 4.340 -0.001 0.000 0.271 147 L C -1.064 175.698 176.870 -0.181 0.000 1.002 147 L CA -1.248 53.379 54.840 -0.355 0.000 0.818 147 L CB 1.493 43.120 42.059 -0.720 0.000 1.298 147 L HN 0.765 nan 8.230 nan 0.000 0.420 148 Y N 1.550 121.735 120.300 -0.192 0.000 2.592 148 Y HA 0.646 5.196 4.550 -0.001 0.000 0.334 148 Y C -3.039 172.797 175.900 -0.106 0.000 1.136 148 Y CA -3.005 55.023 58.100 -0.120 0.000 1.042 148 Y CB 0.688 39.090 38.460 -0.096 0.000 1.325 148 Y HN 0.259 nan 8.280 nan 0.000 0.457 149 P HA 0.482 nan 4.420 nan 0.000 0.271 149 P C -0.733 176.563 177.300 -0.008 0.000 1.216 149 P CA 0.456 63.514 63.100 -0.071 0.000 0.776 149 P CB 1.331 33.025 31.700 -0.009 0.000 0.881 150 A N 1.859 124.630 122.820 -0.082 0.000 2.569 150 A HA 0.434 4.754 4.320 -0.001 0.000 0.292 150 A C -0.435 177.126 177.584 -0.038 0.000 1.032 150 A CA -0.337 51.687 52.037 -0.021 0.000 0.669 150 A CB -0.009 18.994 19.000 0.005 0.000 1.290 150 A HN 0.480 nan 8.150 nan 0.000 0.422 151 D N 0.197 120.597 120.400 -0.001 0.000 2.692 151 D HA 0.105 4.744 4.640 -0.001 0.000 0.233 151 D C 0.901 177.205 176.300 0.006 0.000 1.172 151 D CA 2.906 56.907 54.000 0.002 0.000 0.636 151 D CB -0.971 39.826 40.800 -0.005 0.000 1.028 151 D HN 2.494 nan 8.370 nan 0.000 0.419 152 G N -0.595 108.214 108.800 0.014 0.000 2.296 152 G HA2 0.312 4.271 3.960 -0.001 0.000 0.263 152 G HA3 0.312 4.271 3.960 -0.001 0.000 0.263 152 G C 0.798 175.729 174.900 0.051 0.000 0.887 152 G CA 0.851 45.972 45.100 0.035 0.000 1.318 152 G HN 1.544 nan 8.290 nan 0.000 0.403 153 G N -0.116 108.692 108.800 0.015 0.000 2.260 153 G HA2 0.370 4.330 3.960 -0.001 0.000 0.250 153 G HA3 0.370 4.330 3.960 -0.001 0.000 0.250 153 G C -0.672 174.025 174.900 -0.337 0.000 1.340 153 G CA -0.455 44.612 45.100 -0.055 0.000 1.056 153 G HN 1.145 nan 8.290 nan 0.000 0.471 154 L N 0.488 121.410 121.223 -0.501 0.000 2.333 154 L HA 0.716 5.055 4.340 -0.001 0.000 0.269 154 L C -0.019 176.689 176.870 -0.269 0.000 1.010 154 L CA -0.824 53.730 54.840 -0.478 0.000 0.818 154 L CB 2.095 43.751 42.059 -0.672 0.000 1.306 154 L HN 0.601 nan 8.230 nan 0.000 0.430 155 E N 0.332 120.228 120.200 -0.507 0.000 2.227 155 E HA 0.578 4.928 4.350 -0.001 0.000 0.268 155 E C -0.659 175.660 176.600 -0.468 0.000 0.907 155 E CA -0.656 55.443 56.400 -0.502 0.000 0.786 155 E CB 2.599 31.918 29.700 -0.636 0.000 1.191 155 E HN 0.744 nan 8.360 nan 0.000 0.411 156 G N 1.817 110.532 108.800 -0.142 0.000 2.448 156 G HA2 0.622 4.582 3.960 -0.001 0.000 0.324 156 G HA3 0.622 4.582 3.960 -0.001 0.000 0.324 156 G C -0.677 174.227 174.900 0.007 0.000 1.203 156 G CA -0.485 44.616 45.100 0.002 0.000 0.954 156 G HN 0.187 nan 8.290 nan 0.000 0.480 157 R N 0.882 121.423 120.500 0.068 0.000 2.626 157 R HA 0.483 4.823 4.340 -0.001 0.000 0.274 157 R C -1.043 175.286 176.300 0.048 0.000 1.031 157 R CA -0.803 55.333 56.100 0.060 0.000 0.898 157 R CB 2.337 32.714 30.300 0.129 0.000 1.222 157 R HN 0.984 nan 8.270 nan 0.000 0.455 158 N N 0.400 119.098 118.700 -0.004 0.000 3.452 158 N HA 0.111 4.850 4.740 -0.001 0.000 0.231 158 N C -1.801 173.667 175.510 -0.071 0.000 1.264 158 N CA -0.617 52.435 53.050 0.003 0.000 0.928 158 N CB 1.362 39.888 38.487 0.066 0.000 1.547 158 N HN 0.244 nan 8.380 nan 0.000 0.509 159 D N 0.981 121.355 120.400 -0.045 0.000 2.312 159 D HA 0.514 5.153 4.640 -0.001 0.000 0.248 159 D C -0.115 176.122 176.300 -0.106 0.000 1.086 159 D CA 0.125 54.079 54.000 -0.077 0.000 0.948 159 D CB 1.515 42.298 40.800 -0.028 0.000 1.162 159 D HN 0.390 nan 8.370 nan 0.000 0.446 160 M N 0.523 120.043 119.600 -0.134 0.000 2.433 160 M HA 0.464 4.943 4.480 -0.001 0.000 0.290 160 M C -1.157 175.252 176.300 0.181 0.000 1.173 160 M CA -0.865 54.365 55.300 -0.117 0.000 0.905 160 M CB 2.593 34.840 32.600 -0.589 0.000 1.692 160 M HN 0.304 nan 8.290 nan 0.000 0.462 161 A N 2.835 125.836 122.820 0.301 0.000 2.258 161 A HA 0.694 5.014 4.320 -0.001 0.000 0.316 161 A C -1.235 176.595 177.584 0.409 0.000 1.279 161 A CA -0.564 51.659 52.037 0.309 0.000 0.876 161 A CB 0.530 19.590 19.000 0.100 0.000 1.170 161 A HN 0.745 nan 8.150 nan 0.000 0.520 162 L N 2.507 123.825 121.223 0.158 0.000 2.281 162 L HA 0.424 4.764 4.340 -0.001 0.000 0.285 162 L C 0.168 176.958 176.870 -0.132 0.000 1.074 162 L CA -0.003 54.617 54.840 -0.368 0.000 0.817 162 L CB 0.540 42.118 42.059 -0.801 0.000 1.168 162 L HN 0.627 nan 8.230 nan 0.000 0.434 163 K N 5.037 125.335 120.400 -0.170 0.000 2.326 163 K HA 0.478 4.797 4.320 -0.001 0.000 0.275 163 K C -0.970 175.479 176.600 -0.251 0.000 1.018 163 K CA 0.164 56.295 56.287 -0.261 0.000 0.962 163 K CB 0.554 32.957 32.500 -0.162 0.000 0.953 163 K HN 0.566 nan 8.250 nan 0.000 0.475 164 L N 2.510 123.573 121.223 -0.267 0.000 2.354 164 L HA 0.423 4.763 4.340 -0.001 0.000 0.269 164 L C -0.262 176.523 176.870 -0.141 0.000 1.005 164 L CA -1.593 53.144 54.840 -0.171 0.000 0.819 164 L CB 1.686 43.666 42.059 -0.132 0.000 1.311 164 L HN 0.390 nan 8.230 nan 0.000 0.423 165 V N 0.064 119.918 119.914 -0.100 0.000 2.694 165 V HA 0.481 4.600 4.120 -0.001 0.000 0.306 165 V C 0.972 177.025 176.094 -0.068 0.000 1.054 165 V CA 0.934 63.189 62.300 -0.076 0.000 1.161 165 V CB 0.392 32.181 31.823 -0.058 0.000 0.916 165 V HN 1.089 nan 8.190 nan 0.000 0.490 166 G N 2.275 111.039 108.800 -0.059 0.000 2.232 166 G HA2 0.136 4.095 3.960 -0.001 0.000 0.226 166 G HA3 0.136 4.095 3.960 -0.001 0.000 0.226 166 G C 1.576 176.444 174.900 -0.054 0.000 0.996 166 G CA 0.637 45.709 45.100 -0.047 0.000 0.626 166 G HN 2.643 nan 8.290 nan 0.000 0.509 167 G N -1.083 107.665 108.800 -0.087 0.000 2.259 167 G HA2 0.103 4.063 3.960 -0.001 0.000 0.217 167 G HA3 0.103 4.063 3.960 -0.001 0.000 0.217 167 G C 1.130 175.929 174.900 -0.168 0.000 1.001 167 G CA 1.434 46.474 45.100 -0.100 0.000 0.627 167 G HN 2.393 nan 8.290 nan 0.000 0.501 168 S N -0.193 115.420 115.700 -0.145 0.000 2.625 168 S HA 0.699 5.168 4.470 -0.001 0.000 0.262 168 S C 0.006 174.411 174.600 -0.324 0.000 1.223 168 S CA 0.348 58.480 58.200 -0.114 0.000 0.993 168 S CB 1.062 64.252 63.200 -0.016 0.000 1.051 168 S HN 0.628 nan 8.310 nan 0.000 0.562 169 H N -1.344 117.731 119.070 0.007 0.000 2.821 169 H HA 0.703 5.259 4.556 -0.001 0.000 0.373 169 H C -1.223 174.118 175.328 0.022 0.000 1.165 169 H CA -0.661 55.393 56.048 0.010 0.000 1.154 169 H CB 1.514 31.294 29.762 0.030 0.000 1.765 169 H HN 0.536 nan 8.280 nan 0.000 0.549 170 L N 3.049 124.357 121.223 0.142 0.000 2.341 170 L HA 0.465 4.805 4.340 -0.001 0.000 0.278 170 L C -1.425 175.558 176.870 0.188 0.000 1.005 170 L CA -0.606 54.321 54.840 0.146 0.000 0.818 170 L CB 0.899 43.038 42.059 0.134 0.000 1.259 170 L HN 0.504 nan 8.230 nan 0.000 0.418 171 I N 4.355 125.020 120.570 0.158 0.000 2.385 171 I HA 0.664 4.833 4.170 -0.001 0.000 0.294 171 I C 0.287 176.434 176.117 0.051 0.000 0.988 171 I CA -0.538 60.832 61.300 0.116 0.000 1.265 171 I CB 1.082 39.120 38.000 0.064 0.000 1.388 171 I HN 0.774 nan 8.210 nan 0.000 0.480 172 A N 6.092 128.887 122.820 -0.041 0.000 2.365 172 A HA 0.513 4.833 4.320 -0.001 0.000 0.318 172 A C -0.419 177.035 177.584 -0.217 0.000 1.091 172 A CA -0.758 51.109 52.037 -0.284 0.000 0.763 172 A CB 1.309 19.911 19.000 -0.664 0.000 1.248 172 A HN 0.815 nan 8.150 nan 0.000 0.442 173 N N 1.190 119.772 118.700 -0.198 0.000 2.430 173 N HA 0.567 5.307 4.740 -0.001 0.000 0.292 173 N C -1.519 173.877 175.510 -0.190 0.000 1.051 173 N CA -0.390 52.565 53.050 -0.158 0.000 0.917 173 N CB 0.682 39.113 38.487 -0.094 0.000 1.164 173 N HN 0.429 nan 8.380 nan 0.000 0.484 174 I N 2.655 123.113 120.570 -0.186 0.000 2.436 174 I HA 0.316 4.485 4.170 -0.001 0.000 0.289 174 I C -0.469 175.566 176.117 -0.135 0.000 1.010 174 I CA -0.402 60.779 61.300 -0.199 0.000 1.098 174 I CB 1.776 39.600 38.000 -0.293 0.000 1.266 174 I HN 0.303 nan 8.210 nan 0.000 0.434 175 K N 4.691 125.018 120.400 -0.120 0.000 2.450 175 K HA 0.725 5.045 4.320 -0.001 0.000 0.257 175 K C -1.040 175.477 176.600 -0.138 0.000 0.953 175 K CA -0.670 55.561 56.287 -0.094 0.000 0.844 175 K CB 2.001 34.466 32.500 -0.057 0.000 1.103 175 K HN 0.546 nan 8.250 nan 0.000 0.429 176 T N 1.020 115.459 114.554 -0.191 0.000 2.887 176 T HA 0.384 4.733 4.350 -0.001 0.000 0.288 176 T C -0.422 174.055 174.700 -0.372 0.000 1.021 176 T CA -0.681 61.215 62.100 -0.339 0.000 1.000 176 T CB 1.796 70.319 68.868 -0.575 0.000 1.034 176 T HN 0.321 nan 8.240 nan 0.000 0.467 177 T N 2.658 116.995 114.554 -0.361 0.000 2.792 177 T HA 0.502 4.852 4.350 -0.001 0.000 0.280 177 T C -1.177 173.345 174.700 -0.296 0.000 0.990 177 T CA -0.500 61.439 62.100 -0.268 0.000 0.960 177 T CB 0.274 69.082 68.868 -0.099 0.000 0.939 177 T HN 0.413 nan 8.240 nan 0.000 0.439 178 Y N 2.298 122.653 120.300 0.092 0.000 2.331 178 Y HA 0.580 5.129 4.550 -0.001 0.000 0.338 178 Y C 0.875 176.928 175.900 0.255 0.000 0.992 178 Y CA -1.043 57.216 58.100 0.264 0.000 1.121 178 Y CB 1.153 39.761 38.460 0.247 0.000 1.184 178 Y HN 0.326 nan 8.280 nan 0.000 0.469 179 R N 1.462 122.260 120.500 0.498 0.000 2.513 179 R HA 0.486 4.825 4.340 -0.001 0.000 0.301 179 R C -0.688 175.834 176.300 0.370 0.000 0.968 179 R CA -0.834 55.499 56.100 0.389 0.000 0.872 179 R CB 2.189 32.619 30.300 0.217 0.000 1.177 179 R HN 0.610 nan 8.270 nan 0.000 0.444 180 S N 1.159 117.002 115.700 0.239 0.000 2.584 180 S HA 0.142 4.612 4.470 -0.001 0.000 0.273 180 S C 0.644 175.241 174.600 -0.003 0.000 1.311 180 S CA -0.445 57.718 58.200 -0.061 0.000 1.034 180 S CB 0.825 63.738 63.200 -0.478 0.000 0.939 180 S HN 0.586 nan 8.310 nan 0.000 0.513 181 K N 1.694 122.078 120.400 -0.027 0.000 2.444 181 K HA 0.160 4.480 4.320 -0.001 0.000 0.193 181 K C 0.333 176.904 176.600 -0.049 0.000 1.024 181 K CA 0.205 56.478 56.287 -0.023 0.000 1.077 181 K CB 0.198 32.686 32.500 -0.020 0.000 0.833 181 K HN 0.394 nan 8.250 nan 0.000 0.517 182 K N 1.892 122.235 120.400 -0.095 0.000 2.205 182 K HA 0.195 4.514 4.320 -0.001 0.000 0.279 182 K C -2.606 173.956 176.600 -0.065 0.000 1.027 182 K CA -2.291 53.942 56.287 -0.089 0.000 0.932 182 K CB 0.948 33.365 32.500 -0.138 0.000 1.032 182 K HN -0.241 nan 8.250 nan 0.000 0.466 183 P HA -0.026 nan 4.420 nan 0.000 0.268 183 P C -0.269 177.018 177.300 -0.022 0.000 1.205 183 P CA 0.108 63.196 63.100 -0.020 0.000 0.771 183 P CB 0.929 32.621 31.700 -0.013 0.000 0.858 184 A N 4.205 127.024 122.820 -0.003 0.000 1.978 184 A HA -0.243 4.077 4.320 -0.001 0.000 0.220 184 A C 1.710 179.295 177.584 0.002 0.000 1.170 184 A CA 1.966 54.009 52.037 0.010 0.000 0.636 184 A CB -0.936 18.082 19.000 0.031 0.000 0.810 184 A HN 0.631 nan 8.150 nan 0.000 0.448 185 K N -0.037 120.363 120.400 -0.001 0.000 2.442 185 K HA 0.005 4.325 4.320 -0.001 0.000 0.198 185 K C 0.759 177.354 176.600 -0.009 0.000 1.042 185 K CA 1.391 57.677 56.287 -0.002 0.000 0.958 185 K CB -0.289 32.210 32.500 -0.000 0.000 0.766 185 K HN 0.354 nan 8.250 nan 0.000 0.474 186 N N 0.168 118.856 118.700 -0.019 0.000 2.230 186 N HA 0.172 4.911 4.740 -0.001 0.000 0.202 186 N C -0.804 174.680 175.510 -0.043 0.000 1.119 186 N CA 0.086 53.119 53.050 -0.028 0.000 0.851 186 N CB 0.429 38.897 38.487 -0.031 0.000 0.990 186 N HN 0.191 nan 8.380 nan 0.000 0.497 187 L N 0.714 121.913 121.223 -0.040 0.000 2.341 187 L HA 0.371 4.710 4.340 -0.001 0.000 0.278 187 L C 0.296 177.156 176.870 -0.017 0.000 1.005 187 L CA -0.673 54.136 54.840 -0.052 0.000 0.818 187 L CB 2.439 44.457 42.059 -0.069 0.000 1.259 187 L HN -0.253 nan 8.230 nan 0.000 0.418 188 K N 3.911 124.298 120.400 -0.022 0.000 2.285 188 K HA 0.396 4.716 4.320 -0.001 0.000 0.286 188 K C -0.739 175.866 176.600 0.009 0.000 1.072 188 K CA -0.570 55.713 56.287 -0.007 0.000 0.913 188 K CB 0.622 33.112 32.500 -0.016 0.000 1.067 188 K HN 0.456 nan 8.250 nan 0.000 0.479 189 M N 6.009 125.626 119.600 0.028 0.000 2.233 189 M HA 0.283 4.763 4.480 -0.001 0.000 0.355 189 M C -1.934 174.380 176.300 0.023 0.000 1.191 189 M CA -2.483 52.844 55.300 0.045 0.000 1.101 189 M CB 0.616 33.244 32.600 0.045 0.000 1.592 189 M HN 0.548 nan 8.290 nan 0.000 0.461 190 P HA 0.308 nan 4.420 nan 0.000 0.276 190 P C 0.105 177.456 177.300 0.084 0.000 1.261 190 P CA -0.247 62.865 63.100 0.021 0.000 0.800 190 P CB 0.663 32.343 31.700 -0.034 0.000 1.066 191 G N -0.252 108.631 108.800 0.138 0.000 2.582 191 G HA2 0.316 4.276 3.960 -0.001 0.000 0.232 191 G HA3 0.316 4.276 3.960 -0.001 0.000 0.232 191 G C -0.486 174.543 174.900 0.216 0.000 1.458 191 G CA -0.619 44.572 45.100 0.151 0.000 1.062 191 G HN 0.391 nan 8.290 nan 0.000 0.566 192 V N 0.954 120.970 119.914 0.170 0.000 2.521 192 V HA 0.384 4.504 4.120 -0.001 0.000 0.286 192 V C -0.150 176.009 176.094 0.109 0.000 1.034 192 V CA 0.366 62.722 62.300 0.093 0.000 1.045 192 V CB -0.920 30.908 31.823 0.007 0.000 0.974 192 V HN 0.645 nan 8.190 nan 0.000 0.480 193 Y N 3.696 123.825 120.300 -0.286 0.000 2.715 193 Y HA 0.819 5.368 4.550 -0.001 0.000 0.331 193 Y C -1.714 173.792 175.900 -0.658 0.000 1.197 193 Y CA -1.839 56.006 58.100 -0.425 0.000 1.079 193 Y CB 1.604 39.914 38.460 -0.251 0.000 1.298 193 Y HN 0.383 nan 8.280 nan 0.000 0.477 194 Y N 0.298 120.605 120.300 0.013 0.000 2.425 194 Y HA 0.649 5.198 4.550 -0.001 0.000 0.344 194 Y C -0.982 174.858 175.900 -0.099 0.000 0.969 194 Y CA -1.427 56.627 58.100 -0.075 0.000 1.052 194 Y CB 2.356 40.815 38.460 -0.002 0.000 1.215 194 Y HN 0.492 nan 8.280 nan 0.000 0.451 195 V N 3.376 123.275 119.914 -0.025 0.000 2.350 195 V HA 0.258 4.378 4.120 -0.001 0.000 0.285 195 V C -0.742 175.225 176.094 -0.212 0.000 1.014 195 V CA -1.011 61.185 62.300 -0.174 0.000 0.831 195 V CB 1.147 32.811 31.823 -0.265 0.000 1.000 195 V HN 0.675 nan 8.190 nan 0.000 0.433 196 D N 3.663 123.905 120.400 -0.263 0.000 2.351 196 D HA 0.369 5.008 4.640 -0.001 0.000 0.251 196 D C -0.774 175.229 176.300 -0.495 0.000 1.137 196 D CA 0.519 54.359 54.000 -0.266 0.000 0.879 196 D CB 1.024 41.721 40.800 -0.172 0.000 1.181 196 D HN 0.434 nan 8.370 nan 0.000 0.448 197 Y N 0.722 120.714 120.300 -0.514 0.000 2.462 197 Y HA 0.369 4.919 4.550 -0.001 0.000 0.346 197 Y C 0.395 175.984 175.900 -0.518 0.000 0.976 197 Y CA -0.978 56.718 58.100 -0.673 0.000 1.044 197 Y CB 2.040 39.654 38.460 -1.409 0.000 1.230 197 Y HN 0.171 nan 8.280 nan 0.000 0.455 198 R N 3.763 124.213 120.500 -0.083 0.000 2.521 198 R HA 0.512 4.851 4.340 -0.001 0.000 0.295 198 R C -2.338 174.037 176.300 0.125 0.000 1.183 198 R CA -0.759 55.363 56.100 0.036 0.000 0.957 198 R CB 0.685 31.014 30.300 0.047 0.000 1.171 198 R HN 0.597 nan 8.270 nan 0.000 0.494 199 L N 3.634 124.985 121.223 0.215 0.000 2.265 199 L HA 0.480 4.819 4.340 -0.001 0.000 0.289 199 L C -0.942 176.085 176.870 0.262 0.000 1.033 199 L CA 0.110 55.095 54.840 0.242 0.000 0.814 199 L CB 1.270 43.509 42.059 0.299 0.000 1.203 199 L HN 0.683 nan 8.230 nan 0.000 0.423 200 E N 3.416 123.748 120.200 0.221 0.000 2.222 200 E HA 0.426 4.775 4.350 -0.001 0.000 0.267 200 E C -1.042 175.653 176.600 0.159 0.000 0.884 200 E CA -0.997 55.520 56.400 0.194 0.000 0.764 200 E CB 2.048 31.854 29.700 0.176 0.000 1.169 200 E HN 0.406 nan 8.360 nan 0.000 0.413 201 R N 3.791 124.366 120.500 0.126 0.000 2.210 201 R HA 0.142 4.482 4.340 -0.001 0.000 0.338 201 R C 0.490 176.809 176.300 0.032 0.000 1.062 201 R CA 0.018 56.157 56.100 0.065 0.000 0.902 201 R CB 0.127 30.456 30.300 0.049 0.000 1.050 201 R HN 0.535 nan 8.270 nan 0.000 0.461 202 I N 3.614 124.191 120.570 0.012 0.000 2.296 202 I HA -0.018 4.151 4.170 -0.001 0.000 0.242 202 I C 0.521 176.630 176.117 -0.014 0.000 1.087 202 I CA 1.289 62.590 61.300 0.000 0.000 1.393 202 I CB -0.882 37.118 38.000 0.000 0.000 1.093 202 I HN 0.631 nan 8.210 nan 0.000 0.421 203 K N 1.743 122.124 120.400 -0.032 0.000 2.512 203 K HA 0.597 4.917 4.320 -0.001 0.000 0.263 203 K C -1.256 175.304 176.600 -0.067 0.000 0.966 203 K CA -0.734 55.539 56.287 -0.023 0.000 0.851 203 K CB 2.676 35.191 32.500 0.026 0.000 1.395 203 K HN 0.105 nan 8.250 nan 0.000 0.440 204 E N 0.811 120.985 120.200 -0.043 0.000 2.308 204 E HA 0.716 5.065 4.350 -0.001 0.000 0.275 204 E C -1.520 175.077 176.600 -0.007 0.000 0.890 204 E CA -1.386 54.967 56.400 -0.079 0.000 0.754 204 E CB 2.250 31.877 29.700 -0.121 0.000 1.207 204 E HN 0.750 nan 8.360 nan 0.000 0.426 205 A N 2.799 125.635 122.820 0.027 0.000 2.556 205 A HA 0.564 4.883 4.320 -0.001 0.000 0.294 205 A C -0.724 176.862 177.584 0.004 0.000 1.091 205 A CA -0.964 51.089 52.037 0.025 0.000 0.704 205 A CB 0.851 19.875 19.000 0.041 0.000 1.300 205 A HN 0.773 nan 8.150 nan 0.000 0.406 206 N N 1.889 120.579 118.700 -0.016 0.000 2.667 206 N HA -0.172 4.568 4.740 -0.001 0.000 0.263 206 N C -0.440 175.049 175.510 -0.035 0.000 1.038 206 N CA 1.154 54.191 53.050 -0.021 0.000 0.749 206 N CB -1.194 37.287 38.487 -0.010 0.000 0.892 206 N HN 0.825 nan 8.380 nan 0.000 0.546 207 N N 0.115 118.787 118.700 -0.048 0.000 2.714 207 N HA -0.203 4.536 4.740 -0.001 0.000 0.253 207 N C -0.196 175.259 175.510 -0.091 0.000 1.024 207 N CA 1.626 54.636 53.050 -0.066 0.000 0.726 207 N CB -1.051 37.399 38.487 -0.061 0.000 0.908 207 N HN 0.774 nan 8.380 nan 0.000 0.542 208 E N -3.724 116.408 120.200 -0.112 0.000 2.791 208 E HA -0.273 4.076 4.350 -0.001 0.000 0.271 208 E C 0.384 176.873 176.600 -0.186 0.000 1.044 208 E CA 1.214 57.501 56.400 -0.190 0.000 0.814 208 E CB -1.546 28.059 29.700 -0.158 0.000 1.400 208 E HN 0.529 nan 8.360 nan 0.000 0.423 209 T N -0.899 113.599 114.554 -0.094 0.000 3.054 209 T HA -0.021 4.329 4.350 -0.001 0.000 0.259 209 T C -0.043 174.662 174.700 0.009 0.000 1.092 209 T CA 0.823 62.907 62.100 -0.027 0.000 1.121 209 T CB 0.047 68.922 68.868 0.011 0.000 0.912 209 T HN 0.323 nan 8.240 nan 0.000 0.489 210 Y N 1.382 121.582 120.300 -0.166 0.000 2.361 210 Y HA 0.563 5.113 4.550 -0.001 0.000 0.337 210 Y C -1.503 174.234 175.900 -0.272 0.000 0.965 210 Y CA -1.230 56.764 58.100 -0.177 0.000 1.091 210 Y CB 1.369 39.761 38.460 -0.113 0.000 1.182 210 Y HN -0.238 nan 8.280 nan 0.000 0.450 211 V N 5.805 125.175 119.914 -0.905 0.000 2.760 211 V HA 0.356 4.476 4.120 -0.001 0.000 0.309 211 V C -1.042 174.585 176.094 -0.777 0.000 1.077 211 V CA -1.033 60.792 62.300 -0.793 0.000 0.910 211 V CB 1.976 33.160 31.823 -1.066 0.000 1.008 211 V HN 0.770 nan 8.190 nan 0.000 0.424 212 E N 2.987 122.904 120.200 -0.471 0.000 2.158 212 E HA 0.544 4.894 4.350 -0.001 0.000 0.271 212 E C -0.944 175.568 176.600 -0.147 0.000 0.911 212 E CA -0.449 55.780 56.400 -0.286 0.000 0.767 212 E CB 1.644 31.261 29.700 -0.138 0.000 1.120 212 E HN 0.701 nan 8.360 nan 0.000 0.405 213 Q N 2.541 122.282 119.800 -0.098 0.000 2.365 213 Q HA 0.262 4.602 4.340 -0.001 0.000 0.269 213 Q C -1.500 174.543 176.000 0.071 0.000 1.061 213 Q CA -0.839 54.968 55.803 0.006 0.000 0.816 213 Q CB 1.559 30.306 28.738 0.015 0.000 1.325 213 Q HN 0.568 nan 8.270 nan 0.000 0.446 214 H N 2.323 121.401 119.070 0.015 0.000 2.637 214 H HA 0.418 4.974 4.556 -0.001 0.000 0.363 214 H C -1.643 173.714 175.328 0.048 0.000 1.131 214 H CA -0.355 55.702 56.048 0.014 0.000 1.183 214 H CB 1.990 31.758 29.762 0.009 0.000 1.637 214 H HN 0.758 nan 8.280 nan 0.000 0.531 215 E N 4.088 123.957 120.200 -0.551 0.000 2.272 215 E HA 0.379 4.728 4.350 -0.001 0.000 0.269 215 E C -1.743 174.621 176.600 -0.392 0.000 0.877 215 E CA -0.843 55.394 56.400 -0.271 0.000 0.755 215 E CB 2.819 32.475 29.700 -0.073 0.000 1.192 215 E HN 0.308 nan 8.360 nan 0.000 0.422 216 V N 2.828 122.662 119.914 -0.134 0.000 2.540 216 V HA 0.880 5.000 4.120 -0.001 0.000 0.302 216 V C -1.409 174.592 176.094 -0.154 0.000 1.035 216 V CA -0.174 62.072 62.300 -0.090 0.000 0.873 216 V CB 1.312 33.149 31.823 0.023 0.000 0.992 216 V HN 0.746 nan 8.190 nan 0.000 0.428 217 A N 5.877 128.564 122.820 -0.222 0.000 2.408 217 A HA 0.838 5.157 4.320 -0.001 0.000 0.295 217 A C -1.512 175.861 177.584 -0.352 0.000 1.040 217 A CA -0.476 51.268 52.037 -0.488 0.000 0.707 217 A CB 1.990 20.607 19.000 -0.639 0.000 1.235 217 A HN 1.071 nan 8.150 nan 0.000 0.418 218 V N 1.871 121.559 119.914 -0.377 0.000 2.525 218 V HA 0.680 4.799 4.120 -0.001 0.000 0.299 218 V C 0.421 176.359 176.094 -0.260 0.000 1.034 218 V CA -0.380 61.772 62.300 -0.247 0.000 0.863 218 V CB 1.501 33.234 31.823 -0.151 0.000 0.999 218 V HN 1.312 nan 8.190 nan 0.000 0.423 219 A N 6.128 128.782 122.820 -0.276 0.000 2.309 219 A HA 0.938 5.257 4.320 -0.001 0.000 0.298 219 A C 0.117 177.614 177.584 -0.144 0.000 1.165 219 A CA -0.443 51.465 52.037 -0.216 0.000 0.821 219 A CB 0.596 19.325 19.000 -0.452 0.000 1.102 219 A HN 1.026 nan 8.150 nan 0.000 0.500 220 R N 0.909 121.385 120.500 -0.039 0.000 2.752 220 R HA 0.636 4.975 4.340 -0.001 0.000 0.271 220 R C -1.536 174.775 176.300 0.018 0.000 1.026 220 R CA -0.840 55.225 56.100 -0.058 0.000 0.901 220 R CB 0.572 30.881 30.300 0.016 0.000 1.243 220 R HN 0.473 nan 8.270 nan 0.000 0.463 221 Y N -0.152 120.267 120.300 0.199 0.000 2.356 221 Y HA 0.381 4.931 4.550 0.000 0.000 0.341 221 Y C 0.645 176.681 175.900 0.228 0.000 1.343 221 Y CA -1.039 57.225 58.100 0.275 0.000 1.570 221 Y CB 0.617 39.173 38.460 0.160 0.000 1.558 221 Y HN 0.596 nan 8.280 nan 0.000 0.557 222 C N 1.913 121.448 119.300 0.391 0.000 2.394 222 C HA 0.231 4.690 4.460 -0.001 0.000 0.362 222 C C 0.916 175.963 174.990 0.096 0.000 1.268 222 C CA -0.645 58.432 59.018 0.098 0.000 1.828 222 C CB -1.173 26.568 27.740 0.002 0.000 2.442 222 C HN 0.746 nan 8.230 nan 0.000 0.549 223 D N 3.333 123.763 120.400 0.050 0.000 2.355 223 D HA 0.101 4.740 4.640 -0.001 0.000 0.218 223 D C 0.875 177.187 176.300 0.019 0.000 1.004 223 D CA 0.444 54.471 54.000 0.045 0.000 0.880 223 D CB 0.032 40.855 40.800 0.037 0.000 0.911 223 D HN 0.644 nan 8.370 nan 0.000 0.528 224 L N 2.831 124.055 121.223 0.002 0.000 2.559 224 L HA 0.048 4.387 4.340 -0.001 0.000 0.282 224 L C -1.520 175.352 176.870 0.002 0.000 1.232 224 L CA -1.081 53.756 54.840 -0.005 0.000 0.885 224 L CB -0.345 41.703 42.059 -0.017 0.000 1.131 224 L HN -0.081 nan 8.230 nan 0.000 0.498 225 P HA 0.028 nan 4.420 nan 0.000 0.269 225 P C -0.737 176.563 177.300 -0.001 0.000 1.215 225 P CA -0.280 62.820 63.100 0.000 0.000 0.780 225 P CB 1.144 32.844 31.700 -0.001 0.000 0.898 226 S N 0.621 116.320 115.700 -0.002 0.000 2.482 226 S HA 0.321 4.791 4.470 -0.001 0.000 0.303 226 S C 0.686 175.283 174.600 -0.005 0.000 1.091 226 S CA -0.653 57.545 58.200 -0.003 0.000 1.057 226 S CB 1.111 64.308 63.200 -0.005 0.000 1.031 226 S HN 0.258 nan 8.310 nan 0.000 0.485 227 K N 3.110 123.507 120.400 -0.004 0.000 2.444 227 K HA 0.397 4.717 4.320 -0.001 0.000 0.193 227 K C -0.309 176.288 176.600 -0.006 0.000 1.024 227 K CA 0.492 56.776 56.287 -0.005 0.000 1.077 227 K CB -0.071 32.427 32.500 -0.004 0.000 0.833 227 K HN 0.594 nan 8.250 nan 0.000 0.517 228 L N -0.482 120.737 121.223 -0.006 0.000 2.346 228 L HA 0.646 4.985 4.340 -0.001 0.000 0.274 228 L C 0.289 177.153 176.870 -0.011 0.000 1.007 228 L CA -0.665 54.170 54.840 -0.008 0.000 0.818 228 L CB 2.010 44.065 42.059 -0.007 0.000 1.284 228 L HN 0.214 nan 8.230 nan 0.000 0.424 229 G N 0.000 108.793 108.800 -0.012 0.000 5.446 229 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 229 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 229 G CA 0.000 45.090 45.100 -0.016 0.000 0.502 229 G HN 0.000 nan 8.290 nan 0.000 0.925