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_A 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 RYCDLPSK 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 0.000 176.309 176.300 0.014 0.000 1.140 0 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 0 M CB 0.000 32.621 32.600 0.036 0.000 1.302 1 S N 0.421 116.138 115.700 0.029 0.000 2.368 1 S HA -0.054 4.412 4.470 -0.006 0.000 0.225 1 S C 0.495 175.124 174.600 0.048 0.000 1.030 1 S CA 1.789 60.005 58.200 0.026 0.000 0.999 1 S CB -0.215 62.993 63.200 0.013 0.000 0.844 1 S HN 0.610 nan 8.310 nan 0.000 0.459 2 E N 1.190 121.440 120.200 0.085 0.000 2.122 2 E HA 0.183 4.529 4.350 -0.006 0.000 0.288 2 E C 0.096 176.760 176.600 0.107 0.000 1.260 2 E CA -0.294 56.174 56.400 0.113 0.000 1.344 2 E CB 0.295 30.081 29.700 0.144 0.000 1.337 2 E HN 0.437 nan 8.360 nan 0.000 0.484 3 E N 0.699 120.937 120.200 0.062 0.000 2.268 3 E HA -0.087 4.259 4.350 -0.006 0.000 0.195 3 E C 1.515 178.130 176.600 0.024 0.000 0.995 3 E CA 0.555 56.977 56.400 0.036 0.000 0.836 3 E CB 0.051 29.762 29.700 0.018 0.000 0.763 3 E HN 0.408 nan 8.360 nan 0.000 0.491 4 L N 0.337 121.572 121.223 0.020 0.000 2.313 4 L HA -0.045 4.291 4.340 -0.006 0.000 0.214 4 L C 0.888 177.703 176.870 -0.091 0.000 1.119 4 L CA 0.597 55.423 54.840 -0.023 0.000 0.809 4 L CB -0.044 42.012 42.059 -0.004 0.000 0.933 4 L HN -0.012 nan 8.230 nan 0.000 0.449 5 I N 1.064 121.591 120.570 -0.072 0.000 2.291 5 I HA 0.158 4.325 4.170 -0.006 0.000 0.292 5 I C 0.463 176.621 176.117 0.068 0.000 1.064 5 I CA -0.240 60.988 61.300 -0.119 0.000 1.269 5 I CB 0.134 38.017 38.000 -0.196 0.000 1.418 5 I HN 0.149 nan 8.210 nan 0.000 0.485 6 K N 3.633 124.040 120.400 0.011 0.000 2.117 6 K HA 0.133 4.449 4.320 -0.006 0.000 0.240 6 K C 0.946 177.636 176.600 0.151 0.000 1.031 6 K CA -0.456 55.868 56.287 0.062 0.000 0.909 6 K CB 1.128 33.619 32.500 -0.014 0.000 1.097 6 K HN 0.300 nan 8.250 nan 0.000 0.492 7 E N 0.621 120.890 120.200 0.115 0.000 2.204 7 E HA -0.095 4.251 4.350 -0.006 0.000 0.194 7 E C -0.423 176.248 176.600 0.119 0.000 0.989 7 E CA 1.145 57.635 56.400 0.151 0.000 0.824 7 E CB 0.215 29.946 29.700 0.052 0.000 0.756 7 E HN 0.318 nan 8.360 nan 0.000 0.477 8 N N 0.247 118.980 118.700 0.056 0.000 2.296 8 N HA 0.235 4.971 4.740 -0.006 0.000 0.294 8 N C -1.022 174.473 175.510 -0.025 0.000 1.033 8 N CA -0.409 52.666 53.050 0.041 0.000 0.839 8 N CB 1.557 40.049 38.487 0.007 0.000 1.395 8 N HN -0.007 nan 8.380 nan 0.000 0.479 9 M N 1.765 121.394 119.600 0.049 0.000 2.386 9 M HA 0.314 4.790 4.480 -0.006 0.000 0.293 9 M C -0.638 175.757 176.300 0.158 0.000 1.120 9 M CA -0.523 54.791 55.300 0.023 0.000 0.909 9 M CB 1.733 34.343 32.600 0.016 0.000 1.661 9 M HN 0.398 nan 8.290 nan 0.000 0.452 10 H N 3.086 122.224 119.070 0.114 0.000 2.488 10 H HA 0.761 5.313 4.556 -0.006 0.000 0.347 10 H C -0.162 175.198 175.328 0.055 0.000 1.174 10 H CA -0.268 55.824 56.048 0.074 0.000 1.307 10 H CB 1.352 31.131 29.762 0.028 0.000 1.517 10 H HN 0.640 nan 8.280 nan 0.000 0.554 11 M N 0.070 119.742 119.600 0.120 0.000 2.470 11 M HA 0.569 5.046 4.480 -0.006 0.000 0.285 11 M C -1.667 174.558 176.300 -0.125 0.000 1.213 11 M CA -0.905 54.352 55.300 -0.072 0.000 0.901 11 M CB 3.038 35.548 32.600 -0.150 0.000 1.718 11 M HN 0.247 nan 8.290 nan 0.000 0.469 12 K N 2.459 122.736 120.400 -0.206 0.000 2.378 12 K HA 0.802 5.119 4.320 -0.006 0.000 0.252 12 K C -1.747 174.698 176.600 -0.258 0.000 0.931 12 K CA -0.708 55.454 56.287 -0.209 0.000 0.794 12 K CB 3.373 35.777 32.500 -0.160 0.000 1.181 12 K HN 0.794 nan 8.250 nan 0.000 0.425 13 L N 2.720 123.785 121.223 -0.263 0.000 2.381 13 L HA 0.561 4.897 4.340 -0.006 0.000 0.268 13 L C -1.805 174.866 176.870 -0.331 0.000 0.997 13 L CA -0.707 54.079 54.840 -0.091 0.000 0.818 13 L CB 1.299 43.504 42.059 0.244 0.000 1.310 13 L HN 0.582 nan 8.230 nan 0.000 0.416 14 Y N 4.988 125.365 120.300 0.128 0.000 2.361 14 Y HA 0.620 5.167 4.550 -0.006 0.000 0.337 14 Y C -0.176 175.758 175.900 0.058 0.000 0.965 14 Y CA -0.591 57.563 58.100 0.090 0.000 1.091 14 Y CB 2.030 40.520 38.460 0.049 0.000 1.182 14 Y HN 0.483 nan 8.280 nan 0.000 0.450 15 M N 4.667 124.378 119.600 0.185 0.000 2.327 15 M HA 0.511 4.987 4.480 -0.006 0.000 0.298 15 M C -1.700 174.597 176.300 -0.006 0.000 1.065 15 M CA -0.275 55.066 55.300 0.068 0.000 0.916 15 M CB 2.294 34.919 32.600 0.041 0.000 1.630 15 M HN 0.894 nan 8.290 nan 0.000 0.442 16 E N 3.431 123.536 120.200 -0.158 0.000 2.413 16 E HA 0.921 5.267 4.350 -0.006 0.000 0.277 16 E C -0.871 175.367 176.600 -0.603 0.000 0.958 16 E CA -0.956 55.181 56.400 -0.437 0.000 0.779 16 E CB 2.444 32.016 29.700 -0.213 0.000 1.278 16 E HN 0.863 nan 8.360 nan 0.000 0.456 17 G N 0.225 108.396 108.800 -1.048 0.000 2.512 17 G HA2 0.376 4.332 3.960 -0.006 0.000 0.181 17 G HA3 0.376 4.332 3.960 -0.006 0.000 0.181 17 G C -1.277 173.335 174.900 -0.482 0.000 1.173 17 G CA 0.005 44.772 45.100 -0.555 0.000 0.988 17 G HN 0.645 nan 8.290 nan 0.000 0.485 18 T N -0.821 113.714 114.554 -0.033 0.000 2.956 18 T HA 0.585 4.932 4.350 -0.006 0.000 0.312 18 T C -1.654 173.150 174.700 0.174 0.000 1.151 18 T CA -0.236 61.966 62.100 0.171 0.000 1.024 18 T CB 1.786 70.724 68.868 0.116 0.000 1.140 18 T HN 0.942 nan 8.240 nan 0.000 0.473 19 V N 5.201 125.169 119.914 0.089 0.000 2.443 19 V HA 0.413 4.529 4.120 -0.006 0.000 0.293 19 V C 0.143 176.237 176.094 -0.001 0.000 1.021 19 V CA -0.428 61.758 62.300 -0.191 0.000 0.848 19 V CB 1.386 32.598 31.823 -1.018 0.000 0.998 19 V HN 1.145 nan 8.190 nan 0.000 0.424 20 D N 3.755 124.187 120.400 0.053 0.000 3.845 20 D HA -0.262 4.374 4.640 -0.006 0.000 0.144 20 D C 1.061 177.342 176.300 -0.032 0.000 0.889 20 D CA 2.130 56.161 54.000 0.052 0.000 1.096 20 D CB -0.533 40.327 40.800 0.100 0.000 0.515 20 D HN 0.819 nan 8.370 nan 0.000 0.525 21 N N 1.167 119.739 118.700 -0.213 0.000 2.268 21 N HA -0.044 4.692 4.740 -0.006 0.000 0.204 21 N C -0.419 174.944 175.510 -0.245 0.000 1.124 21 N CA 0.361 53.262 53.050 -0.248 0.000 0.838 21 N CB -0.231 38.100 38.487 -0.260 0.000 0.994 21 N HN 0.466 nan 8.380 nan 0.000 0.489 22 H N 0.483 119.650 119.070 0.162 0.000 2.623 22 H HA 0.137 4.689 4.556 -0.006 0.000 0.299 22 H C -0.569 174.958 175.328 0.333 0.000 1.052 22 H CA -0.616 55.579 56.048 0.246 0.000 1.231 22 H CB 0.625 30.573 29.762 0.309 0.000 1.389 22 H HN 0.300 nan 8.280 nan 0.000 0.469 23 H N 4.064 123.308 119.070 0.290 0.000 2.629 23 H HA 0.326 4.879 4.556 -0.006 0.000 0.357 23 H C -0.686 174.856 175.328 0.357 0.000 1.121 23 H CA -0.282 55.898 56.048 0.219 0.000 1.406 23 H CB 0.321 30.137 29.762 0.092 0.000 1.456 23 H HN 0.508 nan 8.280 nan 0.000 0.579 24 F N 0.882 120.479 119.950 -0.588 0.000 2.686 24 F HA 0.601 5.124 4.527 -0.006 0.000 0.311 24 F C -1.776 173.762 175.800 -0.437 0.000 1.128 24 F CA -1.256 56.545 58.000 -0.332 0.000 0.946 24 F CB 1.499 40.514 39.000 0.025 0.000 1.336 24 F HN 0.561 nan 8.300 nan 0.000 0.457 25 K N 1.642 122.022 120.400 -0.033 0.000 2.525 25 K HA 0.748 5.065 4.320 -0.006 0.000 0.254 25 K C -2.179 174.563 176.600 0.237 0.000 0.934 25 K CA -0.338 55.945 56.287 -0.007 0.000 0.802 25 K CB 2.114 34.625 32.500 0.018 0.000 1.295 25 K HN 1.002 nan 8.250 nan 0.000 0.433 26 C N 1.496 120.962 119.300 0.276 0.000 2.802 26 C HA 0.739 5.195 4.460 -0.006 0.000 0.307 26 C C -0.468 174.674 174.990 0.254 0.000 1.222 26 C CA -0.636 58.577 59.018 0.326 0.000 1.580 26 C CB 1.609 29.669 27.740 0.532 0.000 2.119 26 C HN 0.903 nan 8.230 nan 0.000 0.479 27 T N -0.523 114.148 114.554 0.195 0.000 2.916 27 T HA 0.905 5.251 4.350 -0.006 0.000 0.292 27 T C -0.610 174.140 174.700 0.083 0.000 1.055 27 T CA -0.366 61.787 62.100 0.089 0.000 1.009 27 T CB 1.720 70.604 68.868 0.028 0.000 1.118 27 T HN 1.209 nan 8.240 nan 0.000 0.497 28 S N 0.382 116.089 115.700 0.011 0.000 2.570 28 S HA 0.791 5.258 4.470 -0.006 0.000 0.270 28 S C -1.692 172.878 174.600 -0.050 0.000 1.149 28 S CA -0.999 57.206 58.200 0.009 0.000 0.837 28 S CB 1.943 65.192 63.200 0.082 0.000 1.124 28 S HN 1.195 nan 8.310 nan 0.000 0.465 29 E N 0.201 120.374 120.200 -0.044 0.000 2.356 29 E HA 0.883 5.229 4.350 -0.006 0.000 0.275 29 E C -0.081 176.491 176.600 -0.046 0.000 0.904 29 E CA -0.798 55.566 56.400 -0.061 0.000 0.757 29 E CB 1.313 30.971 29.700 -0.071 0.000 1.232 29 E HN 1.145 nan 8.360 nan 0.000 0.442 30 G N 0.381 109.153 108.800 -0.046 0.000 2.561 30 G HA2 0.612 4.568 3.960 -0.006 0.000 0.310 30 G HA3 0.612 4.568 3.960 -0.006 0.000 0.310 30 G C -1.589 173.319 174.900 0.013 0.000 1.292 30 G CA -0.488 44.592 45.100 -0.033 0.000 0.811 30 G HN 0.817 nan 8.290 nan 0.000 0.482 31 E N -1.119 119.096 120.200 0.024 0.000 2.423 31 E HA 0.716 5.062 4.350 -0.006 0.000 0.280 31 E C -0.388 176.225 176.600 0.021 0.000 1.030 31 E CA -0.363 56.118 56.400 0.135 0.000 0.812 31 E CB 1.456 31.331 29.700 0.292 0.000 1.313 31 E HN 1.797 nan 8.360 nan 0.000 0.456 32 G N 0.244 109.147 108.800 0.172 0.000 2.554 32 G HA2 0.521 4.477 3.960 -0.006 0.000 0.306 32 G HA3 0.521 4.477 3.960 -0.006 0.000 0.306 32 G C -1.605 173.546 174.900 0.420 0.000 1.320 32 G CA -0.932 44.289 45.100 0.201 0.000 0.800 32 G HN 0.285 nan 8.290 nan 0.000 0.481 33 K N 1.222 121.852 120.400 0.384 0.000 2.527 33 K HA 0.368 4.684 4.320 -0.006 0.000 0.240 33 K C -2.003 174.736 176.600 0.232 0.000 0.989 33 K CA -1.694 54.754 56.287 0.268 0.000 0.985 33 K CB 2.966 35.579 32.500 0.189 0.000 1.221 33 K HN 0.057 nan 8.250 nan 0.000 0.458 34 P HA -0.146 nan 4.420 nan 0.000 0.218 34 P C 0.311 177.442 177.300 -0.282 0.000 1.149 34 P CA 1.170 64.063 63.100 -0.346 0.000 0.817 34 P CB 0.136 31.373 31.700 -0.771 0.000 0.785 35 Y N -0.624 119.681 120.300 0.009 0.000 2.517 35 Y HA 0.054 4.600 4.550 -0.006 0.000 0.281 35 Y C 2.060 177.984 175.900 0.039 0.000 1.125 35 Y CA 0.687 58.803 58.100 0.027 0.000 1.283 35 Y CB -0.560 37.906 38.460 0.010 0.000 1.042 35 Y HN 0.032 nan 8.280 nan 0.000 0.547 36 E N -0.649 119.656 120.200 0.174 0.000 2.447 36 E HA 0.123 4.469 4.350 -0.006 0.000 0.195 36 E C 1.409 178.061 176.600 0.086 0.000 1.028 36 E CA 0.450 56.923 56.400 0.121 0.000 0.876 36 E CB 0.129 29.902 29.700 0.121 0.000 0.885 36 E HN 0.474 nan 8.360 nan 0.000 0.500 37 G N 2.389 111.243 108.800 0.089 0.000 2.160 37 G HA2 -0.276 3.680 3.960 -0.006 0.000 0.244 37 G HA3 -0.276 3.680 3.960 -0.006 0.000 0.244 37 G C 0.295 175.233 174.900 0.064 0.000 1.022 37 G CA 0.682 45.817 45.100 0.059 0.000 0.741 37 G HN 0.327 nan 8.290 nan 0.000 0.508 38 T N -2.504 112.115 114.554 0.109 0.000 2.887 38 T HA 0.801 5.147 4.350 -0.006 0.000 0.288 38 T C -0.618 174.064 174.700 -0.030 0.000 1.021 38 T CA 0.138 62.248 62.100 0.017 0.000 1.000 38 T CB 2.484 71.417 68.868 0.108 0.000 1.034 38 T HN 1.316 nan 8.240 nan 0.000 0.467 39 Q N 0.196 119.824 119.800 -0.287 0.000 2.527 39 Q HA 0.630 4.966 4.340 -0.006 0.000 0.280 39 Q C -1.690 174.118 176.000 -0.321 0.000 0.977 39 Q CA -1.090 54.519 55.803 -0.325 0.000 0.837 39 Q CB 1.563 29.942 28.738 -0.598 0.000 1.454 39 Q HN 0.590 nan 8.270 nan 0.000 0.387 40 T N 1.758 116.225 114.554 -0.144 0.000 2.876 40 T HA 0.710 5.056 4.350 -0.006 0.000 0.289 40 T C -1.133 173.530 174.700 -0.062 0.000 1.014 40 T CA -0.615 61.467 62.100 -0.029 0.000 0.986 40 T CB 1.379 70.298 68.868 0.085 0.000 1.021 40 T HN 0.642 nan 8.240 nan 0.000 0.458 41 M N 2.455 122.024 119.600 -0.051 0.000 2.327 41 M HA 0.520 4.997 4.480 -0.006 0.000 0.298 41 M C -1.250 174.979 176.300 -0.118 0.000 1.065 41 M CA -0.498 54.765 55.300 -0.062 0.000 0.916 41 M CB 1.703 34.288 32.600 -0.026 0.000 1.630 41 M HN 0.403 nan 8.290 nan 0.000 0.442 42 R N 4.999 125.429 120.500 -0.116 0.000 2.265 42 R HA 0.659 4.996 4.340 -0.006 0.000 0.328 42 R C -1.397 174.763 176.300 -0.234 0.000 0.969 42 R CA -0.353 55.629 56.100 -0.197 0.000 0.832 42 R CB 1.026 31.311 30.300 -0.024 0.000 1.139 42 R HN 0.658 nan 8.270 nan 0.000 0.457 43 I N 2.923 123.226 120.570 -0.445 0.000 2.433 43 I HA 0.319 4.486 4.170 -0.006 0.000 0.292 43 I C -0.237 175.726 176.117 -0.256 0.000 1.001 43 I CA -0.662 60.445 61.300 -0.322 0.000 1.119 43 I CB 1.813 39.528 38.000 -0.476 0.000 1.289 43 I HN 0.285 nan 8.210 nan 0.000 0.438 44 K N 5.381 125.770 120.400 -0.018 0.000 2.274 44 K HA 0.543 4.859 4.320 -0.006 0.000 0.262 44 K C -1.049 175.630 176.600 0.131 0.000 0.961 44 K CA -0.821 55.513 56.287 0.079 0.000 0.833 44 K CB 2.457 35.032 32.500 0.125 0.000 1.102 44 K HN 0.271 nan 8.250 nan 0.000 0.436 45 V N 3.939 123.931 119.914 0.131 0.000 2.427 45 V HA -0.002 4.114 4.120 -0.006 0.000 0.268 45 V C 1.101 177.277 176.094 0.137 0.000 1.046 45 V CA -0.140 62.265 62.300 0.175 0.000 0.970 45 V CB 0.777 32.687 31.823 0.144 0.000 1.001 45 V HN 0.754 nan 8.190 nan 0.000 0.476 46 V N 1.191 121.196 119.914 0.151 0.000 3.645 46 V HA 0.462 4.578 4.120 -0.006 0.000 0.275 46 V C 0.452 176.620 176.094 0.122 0.000 1.356 46 V CA 0.274 62.648 62.300 0.123 0.000 1.051 46 V CB -0.152 31.744 31.823 0.121 0.000 0.828 46 V HN 0.811 nan 8.190 nan 0.000 0.441 47 E N -0.035 120.249 120.200 0.141 0.000 2.308 47 E HA 0.590 4.937 4.350 -0.006 0.000 0.275 47 E C 0.482 177.179 176.600 0.161 0.000 0.890 47 E CA -0.290 56.201 56.400 0.151 0.000 0.754 47 E CB 1.824 31.638 29.700 0.189 0.000 1.207 47 E HN 0.309 nan 8.360 nan 0.000 0.426 48 G N 1.899 110.799 108.800 0.166 0.000 2.199 48 G HA2 -0.245 3.712 3.960 -0.006 0.000 0.254 48 G HA3 -0.245 3.712 3.960 -0.006 0.000 0.254 48 G C 0.517 175.470 174.900 0.088 0.000 0.982 48 G CA -0.202 45.000 45.100 0.169 0.000 0.632 48 G HN 0.755 nan 8.290 nan 0.000 0.529 49 G N 0.551 109.391 108.800 0.066 0.000 2.476 49 G HA2 0.607 4.563 3.960 -0.006 0.000 0.269 49 G HA3 0.607 4.563 3.960 -0.006 0.000 0.269 49 G C -1.497 173.402 174.900 -0.002 0.000 1.195 49 G CA -0.414 44.692 45.100 0.009 0.000 0.843 49 G HN 0.286 nan 8.290 nan 0.000 0.545 50 P HA 0.229 nan 4.420 nan 0.000 0.271 50 P C -0.055 177.154 177.300 -0.152 0.000 1.216 50 P CA -0.395 62.654 63.100 -0.084 0.000 0.776 50 P CB 0.787 32.440 31.700 -0.079 0.000 0.881 51 L N 5.212 126.277 121.223 -0.263 0.000 2.416 51 L HA 0.154 4.491 4.340 -0.006 0.000 0.272 51 L C -1.147 175.421 176.870 -0.503 0.000 1.161 51 L CA -1.318 53.205 54.840 -0.529 0.000 0.845 51 L CB 0.368 41.836 42.059 -0.985 0.000 1.119 51 L HN 0.359 nan 8.230 nan 0.000 0.464 52 P HA 0.022 nan 4.420 nan 0.000 0.255 52 P C -0.629 176.549 177.300 -0.202 0.000 1.301 52 P CA 0.394 63.298 63.100 -0.327 0.000 0.817 52 P CB -0.201 31.220 31.700 -0.466 0.000 1.259 53 F N -2.235 117.578 119.950 -0.228 0.000 2.620 53 F HA 0.811 5.335 4.527 -0.005 0.000 0.320 53 F C -0.269 175.421 175.800 -0.183 0.000 1.069 53 F CA -2.436 55.425 58.000 -0.231 0.000 0.953 53 F CB 0.424 39.229 39.000 -0.325 0.000 1.322 53 F HN -0.239 nan 8.300 nan 0.000 0.479 54 A N 1.855 124.693 122.820 0.031 0.000 2.545 54 A HA 0.099 4.415 4.320 -0.006 0.000 0.253 54 A C 0.654 178.290 177.584 0.088 0.000 1.074 54 A CA -0.173 51.868 52.037 0.008 0.000 0.760 54 A CB -0.837 18.148 19.000 -0.026 0.000 1.005 54 A HN 0.956 nan 8.150 nan 0.000 0.506 55 F N 2.060 121.952 119.950 -0.097 0.000 2.250 55 F HA -0.215 4.309 4.527 -0.004 0.000 0.301 55 F C 1.612 177.470 175.800 0.096 0.000 1.077 55 F CA 2.268 60.245 58.000 -0.039 0.000 1.348 55 F CB 0.091 39.037 39.000 -0.090 0.000 1.040 55 F HN 0.727 nan 8.300 nan 0.000 0.509 56 D N 0.871 121.424 120.400 0.254 0.000 2.191 56 D HA -0.268 4.368 4.640 -0.006 0.000 0.195 56 D C 2.247 178.792 176.300 0.409 0.000 1.003 56 D CA 2.084 56.252 54.000 0.280 0.000 0.867 56 D CB -0.634 40.157 40.800 -0.015 0.000 0.926 56 D HN 0.599 nan 8.370 nan 0.000 0.450 57 I N -2.143 118.562 120.570 0.224 0.000 2.916 57 I HA -0.121 4.046 4.170 -0.006 0.000 0.267 57 I C 1.767 177.954 176.117 0.118 0.000 1.263 57 I CA 0.920 62.369 61.300 0.248 0.000 1.471 57 I CB -0.209 37.739 38.000 -0.087 0.000 1.089 57 I HN -0.074 nan 8.210 nan 0.000 0.468 58 L N 0.799 122.007 121.223 -0.025 0.000 2.513 58 L HA 0.276 4.613 4.340 -0.006 0.000 0.222 58 L C 2.899 179.802 176.870 0.055 0.000 1.096 58 L CA 0.584 55.343 54.840 -0.134 0.000 0.857 58 L CB -0.424 41.363 42.059 -0.453 0.000 1.026 58 L HN 0.279 nan 8.230 nan 0.000 0.469 59 A N 0.812 123.752 122.820 0.200 0.000 1.940 59 A HA -0.225 4.091 4.320 -0.006 0.000 0.219 59 A C 2.344 180.068 177.584 0.233 0.000 1.176 59 A CA 2.338 54.592 52.037 0.363 0.000 0.631 59 A CB -0.871 18.394 19.000 0.442 0.000 0.814 59 A HN 0.484 nan 8.150 nan 0.000 0.446 60 T N -3.837 110.729 114.554 0.020 0.000 3.118 60 T HA 0.074 4.421 4.350 -0.006 0.000 0.260 60 T C 1.457 176.111 174.700 -0.077 0.000 1.139 60 T CA 1.341 63.358 62.100 -0.139 0.000 1.085 60 T CB -0.091 68.532 68.868 -0.408 0.000 0.934 60 T HN 0.202 nan 8.240 nan 0.000 0.518 61 S N 0.131 115.839 115.700 0.013 0.000 2.535 61 S HA 0.389 4.856 4.470 -0.006 0.000 0.214 61 S C 0.171 174.771 174.600 0.000 0.000 0.980 61 S CA -0.590 57.655 58.200 0.074 0.000 0.907 61 S CB -0.220 62.958 63.200 -0.037 0.000 0.790 61 S HN 0.504 nan 8.310 nan 0.000 0.510 67 K N 0.530 121.029 120.400 0.165 0.000 2.432 67 K HA 0.061 4.377 4.320 -0.006 0.000 0.196 67 K C 1.531 178.100 176.600 -0.052 0.000 1.038 67 K CA 0.730 56.867 56.287 -0.250 0.000 0.986 67 K CB -0.621 31.054 32.500 -1.376 0.000 0.782 67 K HN 0.512 nan 8.250 nan 0.000 0.485 68 T N 0.922 115.682 114.554 0.344 0.000 2.962 68 T HA -0.038 4.308 4.350 -0.006 0.000 0.270 68 T C 0.569 175.216 174.700 -0.089 0.000 1.088 68 T CA 0.772 63.006 62.100 0.224 0.000 1.127 68 T CB -0.205 68.807 68.868 0.240 0.000 0.883 68 T HN 0.095 nan 8.240 nan 0.000 0.493 69 F N 1.445 121.447 119.950 0.087 0.000 2.980 69 F HA 0.451 4.975 4.527 -0.006 0.000 0.299 69 F C 0.123 175.910 175.800 -0.021 0.000 1.211 69 F CA -0.908 57.106 58.000 0.023 0.000 1.328 69 F CB -0.557 38.472 39.000 0.048 0.000 1.154 69 F HN 0.032 nan 8.300 nan 0.000 0.528 70 I N 0.605 121.221 120.570 0.076 0.000 2.378 70 I HA 0.196 4.362 4.170 -0.006 0.000 0.291 70 I C 0.086 176.190 176.117 -0.021 0.000 0.992 70 I CA -1.011 60.265 61.300 -0.041 0.000 1.154 70 I CB 1.254 39.170 38.000 -0.140 0.000 1.315 70 I HN -0.012 nan 8.210 nan 0.000 0.448 71 N N 5.239 123.895 118.700 -0.074 0.000 2.400 71 N HA 0.024 4.760 4.740 -0.006 0.000 0.267 71 N C -0.621 174.831 175.510 -0.097 0.000 1.208 71 N CA 0.046 53.085 53.050 -0.019 0.000 0.951 71 N CB 0.011 38.492 38.487 -0.011 0.000 1.227 71 N HN 0.382 nan 8.380 nan 0.000 0.488 72 H N 1.226 120.282 119.070 -0.023 0.000 2.911 72 H HA 0.148 4.700 4.556 -0.006 0.000 0.273 72 H C 0.666 175.954 175.328 -0.066 0.000 1.157 72 H CA -0.155 55.852 56.048 -0.070 0.000 1.402 72 H CB 0.264 29.969 29.762 -0.094 0.000 1.463 72 H HN 0.527 nan 8.280 nan 0.000 0.475 73 T N 0.157 114.689 114.554 -0.036 0.000 2.770 73 T HA 0.106 4.452 4.350 -0.006 0.000 0.281 73 T C 0.659 175.335 174.700 -0.040 0.000 0.981 73 T CA -0.917 61.170 62.100 -0.022 0.000 0.955 73 T CB 0.797 69.648 68.868 -0.029 0.000 1.060 73 T HN 0.802 nan 8.240 nan 0.000 0.531 74 Q N -0.482 119.325 119.800 0.011 0.000 2.468 74 Q HA -0.223 4.113 4.340 -0.006 0.000 0.256 74 Q C 1.023 177.076 176.000 0.089 0.000 0.984 74 Q CA 0.779 56.623 55.803 0.069 0.000 1.110 74 Q CB -2.198 26.613 28.738 0.121 0.000 1.527 74 Q HN 1.675 nan 8.270 nan 0.000 0.535 75 G N 0.071 108.895 108.800 0.040 0.000 2.179 75 G HA2 -0.315 3.642 3.960 -0.006 0.000 0.257 75 G HA3 -0.315 3.642 3.960 -0.006 0.000 0.257 75 G C 0.215 175.119 174.900 0.006 0.000 1.010 75 G CA 0.402 45.523 45.100 0.036 0.000 0.736 75 G HN 0.498 nan 8.290 nan 0.000 0.513 76 I N 1.658 122.179 120.570 -0.082 0.000 2.587 76 I HA 0.153 4.319 4.170 -0.006 0.000 0.284 76 I C -1.436 174.558 176.117 -0.204 0.000 1.134 76 I CA -1.605 59.567 61.300 -0.215 0.000 1.410 76 I CB 0.566 38.248 38.000 -0.529 0.000 1.392 76 I HN -0.078 nan 8.210 nan 0.000 0.545 77 P HA -0.071 nan 4.420 nan 0.000 0.262 77 P C -0.637 176.473 177.300 -0.316 0.000 1.182 77 P CA 0.080 63.074 63.100 -0.176 0.000 0.761 77 P CB 0.378 32.018 31.700 -0.100 0.000 0.795 78 D N 3.023 123.215 120.400 -0.348 0.000 2.485 78 D HA 0.056 4.692 4.640 -0.006 0.000 0.221 78 D C 0.688 176.797 176.300 -0.318 0.000 1.112 78 D CA -0.470 53.194 54.000 -0.559 0.000 0.911 78 D CB -0.093 40.402 40.800 -0.509 0.000 1.019 78 D HN 0.215 nan 8.370 nan 0.000 0.516 79 F N 3.322 122.962 119.950 -0.517 0.000 2.161 79 F HA -0.193 4.330 4.527 -0.006 0.000 0.300 79 F C 1.034 176.431 175.800 -0.672 0.000 1.089 79 F CA 1.588 59.223 58.000 -0.607 0.000 1.282 79 F CB -0.032 38.493 39.000 -0.791 0.000 1.010 79 F HN 0.272 nan 8.300 nan 0.000 0.485 80 F N 0.366 120.176 119.950 -0.234 0.000 2.149 80 F HA 0.007 4.531 4.527 -0.006 0.000 0.294 80 F C 2.338 178.100 175.800 -0.063 0.000 1.095 80 F CA 1.080 58.827 58.000 -0.422 0.000 1.276 80 F CB -0.852 37.901 39.000 -0.412 0.000 1.023 80 F HN -0.287 nan 8.300 nan 0.000 0.480 81 K N 0.313 120.818 120.400 0.175 0.000 2.097 81 K HA -0.188 4.128 4.320 -0.006 0.000 0.206 81 K C 1.960 178.677 176.600 0.195 0.000 1.049 81 K CA 1.380 57.812 56.287 0.241 0.000 0.933 81 K CB -0.327 32.201 32.500 0.047 0.000 0.717 81 K HN 0.365 nan 8.250 nan 0.000 0.442 82 Q N 0.034 119.820 119.800 -0.023 0.000 2.364 82 Q HA -0.065 4.271 4.340 -0.006 0.000 0.209 82 Q C 1.743 177.674 176.000 -0.114 0.000 0.977 82 Q CA 0.967 56.727 55.803 -0.072 0.000 0.885 82 Q CB 0.148 28.789 28.738 -0.162 0.000 0.941 82 Q HN 0.176 nan 8.270 nan 0.000 0.464 83 S N 0.035 115.601 115.700 -0.223 0.000 2.481 83 S HA 0.004 4.471 4.470 -0.006 0.000 0.231 83 S C 0.208 174.638 174.600 -0.284 0.000 0.996 83 S CA 0.320 58.320 58.200 -0.333 0.000 0.942 83 S CB 0.004 62.955 63.200 -0.414 0.000 0.768 83 S HN 0.178 nan 8.310 nan 0.000 0.520 84 F N 2.190 122.164 119.950 0.041 0.000 2.382 84 F HA 0.257 4.780 4.527 -0.006 0.000 0.331 84 F C -1.059 174.750 175.800 0.015 0.000 1.121 84 F CA -2.161 55.866 58.000 0.044 0.000 1.183 84 F CB 0.271 39.304 39.000 0.056 0.000 1.207 84 F HN -0.078 nan 8.300 nan 0.000 0.555 85 P HA -0.059 nan 4.420 nan 0.000 0.233 85 P C 0.641 178.029 177.300 0.147 0.000 1.167 85 P CA 0.978 64.216 63.100 0.229 0.000 0.770 85 P CB 0.225 32.002 31.700 0.128 0.000 0.837 86 E N 0.338 120.556 120.200 0.030 0.000 2.110 86 E HA 0.103 4.449 4.350 -0.006 0.000 0.193 86 E C 1.379 177.927 176.600 -0.087 0.000 0.988 86 E CA 1.356 57.740 56.400 -0.026 0.000 0.804 86 E CB -0.715 28.956 29.700 -0.049 0.000 0.745 86 E HN 0.331 nan 8.360 nan 0.000 0.458 87 G N -0.580 108.055 108.800 -0.276 0.000 2.627 87 G HA2 -0.055 3.902 3.960 -0.006 0.000 0.214 87 G HA3 -0.055 3.902 3.960 -0.006 0.000 0.214 87 G C -0.485 174.296 174.900 -0.198 0.000 1.331 87 G CA -0.456 44.378 45.100 -0.443 0.000 0.891 87 G HN 0.384 nan 8.290 nan 0.000 0.539 88 F N -2.386 117.467 119.950 -0.162 0.000 2.711 88 F HA 0.907 5.430 4.527 -0.006 0.000 0.313 88 F C 0.008 175.869 175.800 0.103 0.000 1.141 88 F CA -0.265 57.733 58.000 -0.003 0.000 0.941 88 F CB 1.413 40.457 39.000 0.074 0.000 1.349 88 F HN 1.340 nan 8.300 nan 0.000 0.464 89 T N -1.355 113.445 114.554 0.409 0.000 2.916 89 T HA 0.744 5.090 4.350 -0.006 0.000 0.292 89 T C -1.535 173.456 174.700 0.485 0.000 1.064 89 T CA -0.645 61.595 62.100 0.232 0.000 1.011 89 T CB 2.248 71.160 68.868 0.073 0.000 1.152 89 T HN 1.261 nan 8.240 nan 0.000 0.510 90 W N 0.908 122.335 121.300 0.212 0.000 3.033 90 W HA 0.722 5.378 4.660 -0.007 0.000 0.336 90 W C -1.297 175.191 176.519 -0.053 0.000 1.173 90 W CA -1.030 56.346 57.345 0.051 0.000 1.185 90 W CB 1.211 30.661 29.460 -0.018 0.000 1.425 90 W HN 1.029 nan 8.180 nan 0.000 0.536 91 E N 2.351 122.705 120.200 0.257 0.000 2.248 91 E HA 0.715 5.061 4.350 -0.006 0.000 0.267 91 E C -1.433 175.264 176.600 0.161 0.000 0.877 91 E CA -1.058 55.444 56.400 0.168 0.000 0.759 91 E CB 3.401 33.129 29.700 0.047 0.000 1.182 91 E HN 0.566 nan 8.360 nan 0.000 0.418 92 R N 2.058 122.674 120.500 0.193 0.000 2.698 92 R HA 0.554 4.891 4.340 -0.006 0.000 0.275 92 R C -2.081 174.243 176.300 0.041 0.000 1.001 92 R CA -0.842 55.293 56.100 0.058 0.000 0.896 92 R CB 2.581 32.880 30.300 -0.001 0.000 1.218 92 R HN 0.452 nan 8.270 nan 0.000 0.462 93 V N 2.888 122.793 119.914 -0.015 0.000 2.540 93 V HA 0.555 4.672 4.120 -0.006 0.000 0.302 93 V C -1.206 174.864 176.094 -0.040 0.000 1.035 93 V CA -0.172 62.125 62.300 -0.005 0.000 0.873 93 V CB 2.212 34.032 31.823 -0.004 0.000 0.992 93 V HN 0.897 nan 8.190 nan 0.000 0.428 94 T N 4.859 119.408 114.554 -0.009 0.000 2.786 94 T HA 0.480 4.826 4.350 -0.006 0.000 0.283 94 T C -0.359 174.334 174.700 -0.012 0.000 0.992 94 T CA -0.240 61.822 62.100 -0.063 0.000 0.954 94 T CB 1.170 70.016 68.868 -0.038 0.000 0.934 94 T HN 0.765 nan 8.240 nan 0.000 0.440 95 T N 3.886 118.379 114.554 -0.102 0.000 2.772 95 T HA 0.411 4.757 4.350 -0.006 0.000 0.288 95 T C -0.647 173.986 174.700 -0.112 0.000 0.994 95 T CA -0.513 61.559 62.100 -0.046 0.000 0.951 95 T CB 0.175 69.016 68.868 -0.044 0.000 0.933 95 T HN 0.367 nan 8.240 nan 0.000 0.447 96 Y N 1.599 121.876 120.300 -0.037 0.000 2.309 96 Y HA 0.169 4.715 4.550 -0.006 0.000 0.327 96 Y C 1.820 177.701 175.900 -0.031 0.000 1.172 96 Y CA -0.598 57.502 58.100 0.000 0.000 1.280 96 Y CB 0.633 39.101 38.460 0.013 0.000 1.234 96 Y HN 0.701 nan 8.280 nan 0.000 0.512 97 E N 0.782 121.046 120.200 0.106 0.000 2.265 97 E HA -0.183 4.163 4.350 -0.006 0.000 0.196 97 E C 0.656 177.287 176.600 0.052 0.000 0.996 97 E CA 1.216 57.649 56.400 0.056 0.000 0.832 97 E CB 0.076 29.804 29.700 0.046 0.000 0.756 97 E HN 0.711 nan 8.360 nan 0.000 0.491 98 D N -1.375 119.071 120.400 0.077 0.000 2.325 98 D HA 0.049 4.685 4.640 -0.006 0.000 0.225 98 D C 1.193 177.480 176.300 -0.023 0.000 1.096 98 D CA 0.662 54.681 54.000 0.032 0.000 0.844 98 D CB 0.621 41.447 40.800 0.043 0.000 0.925 98 D HN 0.188 nan 8.370 nan 0.000 0.513 99 G N -0.808 107.964 108.800 -0.046 0.000 2.352 99 G HA2 -0.128 3.829 3.960 -0.006 0.000 0.204 99 G HA3 -0.128 3.829 3.960 -0.006 0.000 0.204 99 G C 0.719 175.454 174.900 -0.274 0.000 1.004 99 G CA -0.179 44.849 45.100 -0.119 0.000 0.648 99 G HN 0.709 nan 8.290 nan 0.000 0.491 100 G N -0.082 108.401 108.800 -0.529 0.000 2.432 100 G HA2 0.533 4.489 3.960 -0.006 0.000 0.239 100 G HA3 0.533 4.489 3.960 -0.006 0.000 0.239 100 G C -0.307 174.228 174.900 -0.609 0.000 1.291 100 G CA 0.720 45.010 45.100 -1.350 0.000 0.863 100 G HN 1.114 nan 8.290 nan 0.000 0.560 101 V N 3.261 122.895 119.914 -0.467 0.000 2.525 101 V HA 0.436 4.552 4.120 -0.006 0.000 0.299 101 V C -0.272 175.911 176.094 0.148 0.000 1.034 101 V CA -0.622 61.654 62.300 -0.040 0.000 0.863 101 V CB 1.656 33.454 31.823 -0.041 0.000 0.999 101 V HN 0.693 nan 8.190 nan 0.000 0.423 102 L N 5.448 126.822 121.223 0.253 0.000 2.343 102 L HA 0.741 5.077 4.340 -0.006 0.000 0.278 102 L C 0.273 177.231 176.870 0.146 0.000 0.996 102 L CA 0.001 54.993 54.840 0.253 0.000 0.831 102 L CB 2.063 44.328 42.059 0.344 0.000 1.232 102 L HN 0.854 nan 8.230 nan 0.000 0.413 103 T N 1.981 116.599 114.554 0.107 0.000 2.867 103 T HA 0.889 5.235 4.350 -0.006 0.000 0.282 103 T C -0.294 174.457 174.700 0.085 0.000 1.000 103 T CA -0.460 61.688 62.100 0.079 0.000 1.042 103 T CB 1.849 70.747 68.868 0.050 0.000 0.973 103 T HN 0.744 nan 8.240 nan 0.000 0.465 104 A N 2.458 125.344 122.820 0.111 0.000 2.486 104 A HA 0.856 5.173 4.320 -0.006 0.000 0.300 104 A C -0.002 177.613 177.584 0.051 0.000 1.048 104 A CA -0.934 51.170 52.037 0.112 0.000 0.696 104 A CB 1.636 20.790 19.000 0.256 0.000 1.278 104 A HN 1.332 nan 8.150 nan 0.000 0.405 105 T N -0.478 113.979 114.554 -0.162 0.000 2.900 105 T HA 0.773 5.119 4.350 -0.006 0.000 0.295 105 T C -0.931 173.408 174.700 -0.602 0.000 1.044 105 T CA -0.678 61.236 62.100 -0.310 0.000 0.995 105 T CB 1.962 70.729 68.868 -0.168 0.000 1.072 105 T HN 0.761 nan 8.240 nan 0.000 0.473 106 Q N 1.388 120.663 119.800 -0.876 0.000 2.315 106 Q HA 0.285 4.621 4.340 -0.006 0.000 0.273 106 Q C -2.075 173.583 176.000 -0.571 0.000 1.053 106 Q CA -0.460 54.782 55.803 -0.934 0.000 0.817 106 Q CB 2.745 30.376 28.738 -1.845 0.000 1.326 106 Q HN 0.936 nan 8.270 nan 0.000 0.423 107 D N 1.998 122.205 120.400 -0.322 0.000 2.308 107 D HA 0.400 5.037 4.640 -0.006 0.000 0.242 107 D C -1.180 175.041 176.300 -0.131 0.000 1.059 107 D CA -0.085 53.800 54.000 -0.191 0.000 0.830 107 D CB 1.500 42.234 40.800 -0.109 0.000 1.161 107 D HN 0.372 nan 8.370 nan 0.000 0.494 108 T N 2.259 116.681 114.554 -0.220 0.000 2.791 108 T HA 0.413 4.760 4.350 -0.006 0.000 0.288 108 T C -0.184 174.450 174.700 -0.110 0.000 0.999 108 T CA -0.579 61.424 62.100 -0.163 0.000 0.952 108 T CB 1.102 69.552 68.868 -0.696 0.000 0.938 108 T HN 0.422 nan 8.240 nan 0.000 0.444 109 S N 2.879 118.629 115.700 0.083 0.000 2.671 109 S HA 0.841 5.307 4.470 -0.006 0.000 0.299 109 S C -1.258 173.482 174.600 0.233 0.000 1.116 109 S CA -1.037 57.243 58.200 0.133 0.000 0.912 109 S CB 1.616 64.858 63.200 0.070 0.000 1.130 109 S HN 0.461 nan 8.310 nan 0.000 0.501 110 L N 1.109 122.481 121.223 0.249 0.000 2.343 110 L HA 0.552 4.888 4.340 -0.006 0.000 0.278 110 L C -1.032 175.892 176.870 0.090 0.000 0.996 110 L CA -0.077 54.855 54.840 0.154 0.000 0.831 110 L CB 1.269 43.430 42.059 0.170 0.000 1.232 110 L HN 0.848 nan 8.230 nan 0.000 0.413 111 Q N 4.288 124.119 119.800 0.053 0.000 2.309 111 Q HA 0.332 4.668 4.340 -0.006 0.000 0.270 111 Q C -1.021 174.998 176.000 0.031 0.000 1.023 111 Q CA -0.662 55.168 55.803 0.044 0.000 0.758 111 Q CB 1.658 30.424 28.738 0.047 0.000 1.247 111 Q HN 0.649 nan 8.270 nan 0.000 0.455 112 D N 2.196 122.611 120.400 0.026 0.000 2.697 112 D HA -0.215 4.421 4.640 -0.006 0.000 0.235 112 D C 0.790 177.098 176.300 0.013 0.000 1.167 112 D CA 1.612 55.624 54.000 0.021 0.000 0.656 112 D CB -0.887 39.929 40.800 0.027 0.000 1.025 112 D HN 1.149 nan 8.370 nan 0.000 0.419 113 G N -1.103 107.694 108.800 -0.005 0.000 2.184 113 G HA2 -0.363 3.594 3.960 -0.006 0.000 0.264 113 G HA3 -0.363 3.594 3.960 -0.006 0.000 0.264 113 G C 0.518 175.402 174.900 -0.027 0.000 0.975 113 G CA 0.502 45.585 45.100 -0.029 0.000 0.642 113 G HN 0.784 nan 8.290 nan 0.000 0.536 114 C N 0.819 120.118 119.300 -0.000 0.000 2.411 114 C HA 0.780 5.236 4.460 -0.006 0.000 0.330 114 C C 0.779 175.758 174.990 -0.018 0.000 1.224 114 C CA -1.192 57.836 59.018 0.018 0.000 1.770 114 C CB 0.373 28.144 27.740 0.050 0.000 2.297 114 C HN 0.414 nan 8.230 nan 0.000 0.507 115 L N 5.933 127.130 121.223 -0.043 0.000 2.290 115 L HA 0.456 4.792 4.340 -0.006 0.000 0.284 115 L C -0.446 176.274 176.870 -0.250 0.000 1.078 115 L CA 0.016 54.794 54.840 -0.104 0.000 0.815 115 L CB 0.789 42.813 42.059 -0.058 0.000 1.162 115 L HN 0.531 nan 8.230 nan 0.000 0.435 116 I N 3.901 124.387 120.570 -0.140 0.000 2.389 116 I HA 0.296 4.462 4.170 -0.006 0.000 0.288 116 I C -0.789 175.350 176.117 0.036 0.000 0.999 116 I CA -0.186 61.071 61.300 -0.073 0.000 1.129 116 I CB 1.065 39.119 38.000 0.090 0.000 1.288 116 I HN 0.213 nan 8.210 nan 0.000 0.444 117 Y N 4.711 125.091 120.300 0.133 0.000 2.341 117 Y HA 0.501 5.047 4.550 -0.006 0.000 0.337 117 Y C 0.204 176.180 175.900 0.128 0.000 1.014 117 Y CA -1.423 56.729 58.100 0.087 0.000 1.111 117 Y CB 1.024 39.539 38.460 0.092 0.000 1.194 117 Y HN 0.429 nan 8.280 nan 0.000 0.462 118 N N 2.569 121.383 118.700 0.190 0.000 2.483 118 N HA 0.461 5.198 4.740 -0.006 0.000 0.267 118 N C -1.572 173.909 175.510 -0.049 0.000 0.998 118 N CA -0.309 52.803 53.050 0.103 0.000 0.918 118 N CB 2.425 40.933 38.487 0.034 0.000 1.215 118 N HN 0.280 nan 8.380 nan 0.000 0.500 119 V N 2.196 122.083 119.914 -0.044 0.000 2.495 119 V HA 0.431 4.547 4.120 -0.006 0.000 0.298 119 V C -0.070 175.951 176.094 -0.121 0.000 1.031 119 V CA -0.716 61.491 62.300 -0.155 0.000 0.871 119 V CB 1.995 33.725 31.823 -0.155 0.000 0.988 119 V HN 0.422 nan 8.190 nan 0.000 0.432 120 K N 4.479 124.790 120.400 -0.148 0.000 2.292 120 K HA 0.721 5.037 4.320 -0.006 0.000 0.257 120 K C -1.236 175.318 176.600 -0.076 0.000 0.940 120 K CA -0.402 55.818 56.287 -0.111 0.000 0.811 120 K CB 1.821 34.261 32.500 -0.100 0.000 1.120 120 K HN 0.482 nan 8.250 nan 0.000 0.428 121 I N 2.557 123.097 120.570 -0.050 0.000 2.545 121 I HA 0.443 4.609 4.170 -0.006 0.000 0.292 121 I C -0.743 175.396 176.117 0.037 0.000 1.040 121 I CA -0.712 60.611 61.300 0.039 0.000 1.068 121 I CB 1.979 40.098 38.000 0.198 0.000 1.251 121 I HN 0.580 nan 8.210 nan 0.000 0.424 122 R N 3.060 123.595 120.500 0.058 0.000 2.539 122 R HA 0.609 4.946 4.340 -0.006 0.000 0.295 122 R C -0.709 175.644 176.300 0.089 0.000 1.138 122 R CA -0.346 55.790 56.100 0.060 0.000 0.936 122 R CB 1.764 32.085 30.300 0.035 0.000 1.182 122 R HN 0.884 nan 8.270 nan 0.000 0.459 123 G N 2.382 111.240 108.800 0.097 0.000 2.452 123 G HA2 0.594 4.550 3.960 -0.006 0.000 0.324 123 G HA3 0.594 4.550 3.960 -0.006 0.000 0.324 123 G C -0.944 174.077 174.900 0.201 0.000 1.214 123 G CA -0.461 44.756 45.100 0.195 0.000 0.947 123 G HN 0.483 nan 8.290 nan 0.000 0.478 124 V N -0.246 119.802 119.914 0.222 0.000 3.159 124 V HA 0.781 4.897 4.120 -0.006 0.000 0.308 124 V C 0.306 176.409 176.094 0.015 0.000 1.190 124 V CA -0.951 61.423 62.300 0.125 0.000 1.037 124 V CB 1.670 33.521 31.823 0.047 0.000 1.060 124 V HN 1.006 nan 8.190 nan 0.000 0.437 125 N N -0.183 118.520 118.700 0.005 0.000 2.776 125 N HA -0.202 4.535 4.740 -0.006 0.000 0.249 125 N C -0.966 174.421 175.510 -0.206 0.000 1.111 125 N CA 0.946 53.942 53.050 -0.090 0.000 0.711 125 N CB -1.630 36.783 38.487 -0.124 0.000 1.065 125 N HN 0.763 nan 8.380 nan 0.000 0.556 126 F N 0.985 120.909 119.950 -0.045 0.000 2.413 126 F HA 0.229 4.753 4.527 -0.006 0.000 0.359 126 F C 1.348 177.134 175.800 -0.023 0.000 1.122 126 F CA -0.009 57.953 58.000 -0.063 0.000 1.160 126 F CB 0.617 39.548 39.000 -0.115 0.000 1.146 126 F HN 0.036 nan 8.300 nan 0.000 0.514 127 T N -0.407 114.205 114.554 0.098 0.000 2.901 127 T HA 0.077 4.423 4.350 -0.006 0.000 0.301 127 T C 1.265 176.019 174.700 0.090 0.000 1.012 127 T CA -0.722 61.421 62.100 0.071 0.000 1.135 127 T CB 1.263 70.150 68.868 0.033 0.000 0.936 127 T HN 0.574 nan 8.240 nan 0.000 0.539 128 S N 2.680 118.428 115.700 0.081 0.000 2.402 128 S HA -0.138 4.329 4.470 -0.006 0.000 0.233 128 S C 1.811 176.444 174.600 0.055 0.000 1.030 128 S CA 1.242 59.488 58.200 0.078 0.000 1.003 128 S CB -0.405 62.838 63.200 0.071 0.000 0.813 128 S HN 0.773 nan 8.310 nan 0.000 0.477 129 N N 0.977 119.702 118.700 0.043 0.000 2.412 129 N HA 0.149 4.886 4.740 -0.006 0.000 0.184 129 N C 0.691 176.218 175.510 0.027 0.000 1.101 129 N CA 0.184 53.252 53.050 0.030 0.000 0.881 129 N CB -0.166 38.334 38.487 0.023 0.000 0.969 129 N HN 0.383 nan 8.380 nan 0.000 0.459 130 G N 0.807 109.630 108.800 0.039 0.000 2.599 130 G HA2 0.182 4.138 3.960 -0.006 0.000 0.264 130 G HA3 0.182 4.138 3.960 -0.006 0.000 0.264 130 G C -1.375 173.541 174.900 0.027 0.000 1.200 130 G CA -0.877 44.245 45.100 0.037 0.000 0.896 130 G HN -0.009 nan 8.290 nan 0.000 0.536 131 P HA -0.089 nan 4.420 nan 0.000 0.220 131 P C 1.936 179.226 177.300 -0.018 0.000 1.148 131 P CA 0.450 63.545 63.100 -0.008 0.000 0.803 131 P CB 0.161 31.851 31.700 -0.018 0.000 0.782 132 V N 0.188 120.098 119.914 -0.007 0.000 2.244 132 V HA -0.214 3.903 4.120 -0.006 0.000 0.244 132 V C 2.657 178.739 176.094 -0.020 0.000 1.042 132 V CA 1.828 64.101 62.300 -0.045 0.000 1.006 132 V CB -1.095 30.671 31.823 -0.094 0.000 0.641 132 V HN 0.025 nan 8.190 nan 0.000 0.446 133 M N -0.636 118.976 119.600 0.019 0.000 2.296 133 M HA -0.077 4.399 4.480 -0.006 0.000 0.265 133 M C 1.952 178.258 176.300 0.009 0.000 1.064 133 M CA 1.324 56.646 55.300 0.036 0.000 1.109 133 M CB -1.070 31.576 32.600 0.078 0.000 1.396 133 M HN 0.347 nan 8.290 nan 0.000 0.430 134 Q N 0.564 120.365 119.800 0.002 0.000 2.403 134 Q HA 0.069 4.405 4.340 -0.006 0.000 0.203 134 Q C 0.031 176.013 176.000 -0.030 0.000 0.932 134 Q CA 0.064 55.860 55.803 -0.012 0.000 0.945 134 Q CB 0.143 28.877 28.738 -0.006 0.000 1.045 134 Q HN 0.463 nan 8.270 nan 0.000 0.511 135 K N 0.703 121.081 120.400 -0.036 0.000 3.150 135 K HA -0.183 4.133 4.320 -0.006 0.000 0.267 135 K C -0.211 176.358 176.600 -0.051 0.000 1.028 135 K CA 0.514 56.771 56.287 -0.051 0.000 0.753 135 K CB -0.996 31.465 32.500 -0.064 0.000 1.288 135 K HN 0.172 nan 8.250 nan 0.000 0.473 136 K N 0.993 121.362 120.400 -0.050 0.000 2.681 136 K HA 0.030 4.346 4.320 -0.006 0.000 0.211 136 K C 0.464 177.019 176.600 -0.076 0.000 1.075 136 K CA 0.147 56.401 56.287 -0.055 0.000 1.141 136 K CB 0.671 33.145 32.500 -0.043 0.000 0.896 136 K HN 0.389 nan 8.250 nan 0.000 0.470 137 T N -2.591 111.909 114.554 -0.089 0.000 2.945 137 T HA 0.517 4.864 4.350 -0.006 0.000 0.286 137 T C 0.295 174.922 174.700 -0.121 0.000 1.025 137 T CA -0.834 61.187 62.100 -0.130 0.000 1.039 137 T CB 1.205 69.972 68.868 -0.169 0.000 1.068 137 T HN 0.080 nan 8.240 nan 0.000 0.497 138 L N 1.490 122.624 121.223 -0.148 0.000 3.313 138 L HA 0.546 4.883 4.340 -0.006 0.000 0.320 138 L C 0.916 177.731 176.870 -0.093 0.000 1.304 138 L CA -0.406 54.372 54.840 -0.103 0.000 0.920 138 L CB 0.015 42.022 42.059 -0.087 0.000 1.357 138 L HN 1.323 nan 8.230 nan 0.000 0.602 139 G N -0.692 108.019 108.800 -0.148 0.000 2.746 139 G HA2 -0.215 3.741 3.960 -0.006 0.000 0.685 139 G HA3 -0.215 3.741 3.960 -0.006 0.000 0.685 139 G C -1.158 173.641 174.900 -0.169 0.000 1.350 139 G CA -0.871 44.169 45.100 -0.099 0.000 0.837 139 G HN 0.126 nan 8.290 nan 0.000 0.564 140 W N 0.797 122.174 121.300 0.128 0.000 2.381 140 W HA 0.596 5.252 4.660 -0.006 0.000 0.329 140 W C 0.879 177.506 176.519 0.180 0.000 1.157 140 W CA -0.653 56.778 57.345 0.144 0.000 1.240 140 W CB 0.838 30.377 29.460 0.132 0.000 1.199 140 W HN 0.541 nan 8.180 nan 0.000 0.579 141 E N 1.217 121.685 120.200 0.446 0.000 2.392 141 E HA 0.310 4.657 4.350 -0.006 0.000 0.256 141 E C 0.174 177.021 176.600 0.411 0.000 1.145 141 E CA -0.209 56.396 56.400 0.341 0.000 0.929 141 E CB 0.476 30.324 29.700 0.246 0.000 0.998 141 E HN 0.495 nan 8.360 nan 0.000 0.442 142 A N 1.606 124.596 122.820 0.283 0.000 2.520 142 A HA 0.344 4.660 4.320 -0.006 0.000 0.235 142 A C -0.208 177.548 177.584 0.288 0.000 1.065 142 A CA 0.251 52.420 52.037 0.220 0.000 0.764 142 A CB -0.407 18.650 19.000 0.096 0.000 1.002 142 A HN 0.500 nan 8.150 nan 0.000 0.502 143 F N -1.514 118.499 119.950 0.105 0.000 2.685 143 F HA 0.792 5.315 4.527 -0.007 0.000 0.315 143 F C -0.456 175.415 175.800 0.118 0.000 1.126 143 F CA -0.819 57.228 58.000 0.079 0.000 0.950 143 F CB 1.394 40.408 39.000 0.024 0.000 1.360 143 F HN 0.356 nan 8.300 nan 0.000 0.469 144 T N 0.668 115.375 114.554 0.255 0.000 2.841 144 T HA 0.288 4.635 4.350 -0.006 0.000 0.285 144 T C -1.226 173.650 174.700 0.292 0.000 0.991 144 T CA -0.561 61.645 62.100 0.176 0.000 0.966 144 T CB 1.604 70.534 68.868 0.103 0.000 0.962 144 T HN 0.763 nan 8.240 nan 0.000 0.438 145 E N 2.031 122.413 120.200 0.303 0.000 2.283 145 E HA 0.343 4.689 4.350 -0.006 0.000 0.278 145 E C -0.634 176.037 176.600 0.118 0.000 1.027 145 E CA -0.421 56.114 56.400 0.225 0.000 0.843 145 E CB 0.684 30.540 29.700 0.260 0.000 1.062 145 E HN 0.443 nan 8.360 nan 0.000 0.401 146 T N 4.978 119.586 114.554 0.090 0.000 2.744 146 T HA 0.385 4.731 4.350 -0.006 0.000 0.291 146 T C -0.304 174.347 174.700 -0.082 0.000 0.957 146 T CA -0.440 61.653 62.100 -0.011 0.000 1.002 146 T CB 0.264 69.192 68.868 0.100 0.000 0.919 146 T HN 0.333 nan 8.240 nan 0.000 0.468 147 L N 4.464 125.487 121.223 -0.333 0.000 2.346 147 L HA 0.742 5.078 4.340 -0.006 0.000 0.274 147 L C -0.931 175.820 176.870 -0.198 0.000 1.007 147 L CA -1.248 53.366 54.840 -0.377 0.000 0.818 147 L CB 1.324 42.954 42.059 -0.715 0.000 1.284 147 L HN 0.740 nan 8.230 nan 0.000 0.424 148 Y N 1.436 121.614 120.300 -0.203 0.000 2.552 148 Y HA 0.639 5.185 4.550 -0.006 0.000 0.337 148 Y C -3.025 172.812 175.900 -0.105 0.000 1.094 148 Y CA -3.092 54.934 58.100 -0.123 0.000 1.028 148 Y CB 0.804 39.203 38.460 -0.100 0.000 1.321 148 Y HN 0.265 nan 8.280 nan 0.000 0.456 149 P HA 0.475 nan 4.420 nan 0.000 0.271 149 P C -0.773 176.529 177.300 0.003 0.000 1.220 149 P CA 0.458 63.520 63.100 -0.064 0.000 0.768 149 P CB 1.247 32.947 31.700 -0.001 0.000 0.848 150 A N 2.447 125.216 122.820 -0.086 0.000 2.583 150 A HA 0.470 4.786 4.320 -0.006 0.000 0.292 150 A C -0.404 177.155 177.584 -0.042 0.000 1.045 150 A CA -0.424 51.605 52.037 -0.013 0.000 0.672 150 A CB 0.307 19.338 19.000 0.053 0.000 1.283 150 A HN 0.448 nan 8.150 nan 0.000 0.419 151 D N 0.304 120.704 120.400 0.000 0.000 2.697 151 D HA 0.024 4.660 4.640 -0.006 0.000 0.235 151 D C 1.166 177.467 176.300 0.002 0.000 1.167 151 D CA 2.933 56.934 54.000 0.001 0.000 0.656 151 D CB -1.056 39.741 40.800 -0.006 0.000 1.025 151 D HN 2.469 nan 8.370 nan 0.000 0.419 152 G N -1.212 107.593 108.800 0.009 0.000 2.305 152 G HA2 0.106 4.062 3.960 -0.006 0.000 0.287 152 G HA3 0.106 4.062 3.960 -0.006 0.000 0.287 152 G C 0.797 175.721 174.900 0.040 0.000 1.036 152 G CA 0.914 46.030 45.100 0.027 0.000 0.887 152 G HN 1.385 nan 8.290 nan 0.000 0.505 153 G N -1.669 107.121 108.800 -0.016 0.000 2.512 153 G HA2 0.560 4.516 3.960 -0.006 0.000 0.186 153 G HA3 0.560 4.516 3.960 -0.006 0.000 0.186 153 G C -1.036 173.664 174.900 -0.333 0.000 1.189 153 G CA -0.529 44.524 45.100 -0.078 0.000 0.994 153 G HN 0.743 nan 8.290 nan 0.000 0.506 154 L N 0.778 121.682 121.223 -0.533 0.000 2.334 154 L HA 0.623 4.960 4.340 -0.006 0.000 0.276 154 L C -0.316 176.393 176.870 -0.268 0.000 1.014 154 L CA -0.645 53.894 54.840 -0.502 0.000 0.815 154 L CB 2.093 43.709 42.059 -0.739 0.000 1.268 154 L HN 0.515 nan 8.230 nan 0.000 0.428 155 E N 0.567 120.472 120.200 -0.491 0.000 2.207 155 E HA 0.575 4.921 4.350 -0.006 0.000 0.270 155 E C -0.537 175.793 176.600 -0.450 0.000 0.927 155 E CA -0.620 55.486 56.400 -0.490 0.000 0.799 155 E CB 2.467 31.764 29.700 -0.670 0.000 1.172 155 E HN 0.726 nan 8.360 nan 0.000 0.404 156 G N 1.880 110.599 108.800 -0.135 0.000 2.448 156 G HA2 0.603 4.559 3.960 -0.006 0.000 0.324 156 G HA3 0.603 4.559 3.960 -0.006 0.000 0.324 156 G C -0.743 174.159 174.900 0.004 0.000 1.203 156 G CA -0.494 44.602 45.100 -0.007 0.000 0.954 156 G HN 0.190 nan 8.290 nan 0.000 0.480 157 R N 0.880 121.420 120.500 0.067 0.000 2.651 157 R HA 0.510 4.847 4.340 -0.006 0.000 0.278 157 R C -0.963 175.367 176.300 0.049 0.000 1.010 157 R CA -0.810 55.327 56.100 0.061 0.000 0.896 157 R CB 2.301 32.678 30.300 0.129 0.000 1.211 157 R HN 0.976 nan 8.270 nan 0.000 0.456 158 N N 0.344 119.043 118.700 -0.001 0.000 3.768 158 N HA 0.104 4.841 4.740 -0.006 0.000 0.222 158 N C -1.787 173.681 175.510 -0.069 0.000 1.244 158 N CA -0.621 52.432 53.050 0.005 0.000 0.929 158 N CB 1.278 39.806 38.487 0.069 0.000 1.542 158 N HN 0.226 nan 8.380 nan 0.000 0.515 159 D N 0.934 121.308 120.400 -0.043 0.000 2.312 159 D HA 0.545 5.182 4.640 -0.006 0.000 0.248 159 D C -0.122 176.115 176.300 -0.105 0.000 1.086 159 D CA 0.148 54.103 54.000 -0.075 0.000 0.948 159 D CB 1.474 42.259 40.800 -0.025 0.000 1.162 159 D HN 0.408 nan 8.370 nan 0.000 0.446 160 M N 0.393 119.915 119.600 -0.129 0.000 2.531 160 M HA 0.500 4.977 4.480 -0.006 0.000 0.286 160 M C -1.195 175.217 176.300 0.188 0.000 1.232 160 M CA -0.849 54.396 55.300 -0.091 0.000 0.877 160 M CB 2.625 34.907 32.600 -0.531 0.000 1.726 160 M HN 0.310 nan 8.290 nan 0.000 0.463 161 A N 2.448 125.453 122.820 0.310 0.000 2.273 161 A HA 0.739 5.056 4.320 -0.006 0.000 0.315 161 A C -1.430 176.374 177.584 0.367 0.000 1.256 161 A CA -0.560 51.653 52.037 0.293 0.000 0.851 161 A CB 0.684 19.744 19.000 0.100 0.000 1.172 161 A HN 0.709 nan 8.150 nan 0.000 0.508 162 L N 2.493 123.780 121.223 0.107 0.000 2.265 162 L HA 0.401 4.737 4.340 -0.006 0.000 0.288 162 L C 0.140 176.937 176.870 -0.122 0.000 1.058 162 L CA -0.029 54.599 54.840 -0.353 0.000 0.809 162 L CB 0.612 42.271 42.059 -0.667 0.000 1.179 162 L HN 0.647 nan 8.230 nan 0.000 0.429 163 K N 5.456 125.759 120.400 -0.162 0.000 2.350 163 K HA 0.442 4.758 4.320 -0.006 0.000 0.279 163 K C -0.895 175.556 176.600 -0.248 0.000 1.027 163 K CA 0.079 56.207 56.287 -0.266 0.000 0.969 163 K CB 0.567 32.968 32.500 -0.165 0.000 0.954 163 K HN 0.545 nan 8.250 nan 0.000 0.474 164 L N 2.261 123.327 121.223 -0.263 0.000 2.333 164 L HA 0.418 4.754 4.340 -0.006 0.000 0.269 164 L C -0.140 176.646 176.870 -0.140 0.000 1.010 164 L CA -1.481 53.259 54.840 -0.166 0.000 0.818 164 L CB 1.671 43.656 42.059 -0.124 0.000 1.306 164 L HN 0.370 nan 8.230 nan 0.000 0.430 165 V N 1.172 121.028 119.914 -0.097 0.000 2.673 165 V HA 0.443 4.559 4.120 -0.006 0.000 0.303 165 V C 0.962 177.016 176.094 -0.067 0.000 1.046 165 V CA 1.191 63.446 62.300 -0.075 0.000 1.126 165 V CB 0.402 32.192 31.823 -0.056 0.000 0.934 165 V HN 1.043 nan 8.190 nan 0.000 0.487 166 G N 3.143 111.907 108.800 -0.059 0.000 2.213 166 G HA2 0.080 4.036 3.960 -0.006 0.000 0.226 166 G HA3 0.080 4.036 3.960 -0.006 0.000 0.226 166 G C 1.610 176.477 174.900 -0.055 0.000 0.992 166 G CA 0.645 45.717 45.100 -0.047 0.000 0.632 166 G HN 2.552 nan 8.290 nan 0.000 0.511 167 G N -1.153 107.592 108.800 -0.092 0.000 2.213 167 G HA2 0.111 4.067 3.960 -0.006 0.000 0.226 167 G HA3 0.111 4.067 3.960 -0.006 0.000 0.226 167 G C 1.020 175.821 174.900 -0.165 0.000 0.992 167 G CA 1.408 46.444 45.100 -0.107 0.000 0.632 167 G HN 2.394 nan 8.290 nan 0.000 0.511 168 S N -0.251 115.366 115.700 -0.138 0.000 2.641 168 S HA 0.707 5.174 4.470 -0.006 0.000 0.261 168 S C -0.059 174.374 174.600 -0.278 0.000 1.257 168 S CA 0.166 58.312 58.200 -0.091 0.000 0.983 168 S CB 1.154 64.347 63.200 -0.012 0.000 0.990 168 S HN 0.575 nan 8.310 nan 0.000 0.572 169 H N -1.125 117.949 119.070 0.006 0.000 2.690 169 H HA 0.693 5.245 4.556 -0.006 0.000 0.368 169 H C -1.101 174.237 175.328 0.017 0.000 1.150 169 H CA -0.682 55.370 56.048 0.006 0.000 1.174 169 H CB 1.481 31.258 29.762 0.024 0.000 1.684 169 H HN 0.554 nan 8.280 nan 0.000 0.538 170 L N 3.116 124.418 121.223 0.132 0.000 2.313 170 L HA 0.458 4.794 4.340 -0.006 0.000 0.283 170 L C -1.385 175.579 176.870 0.158 0.000 1.013 170 L CA -0.534 54.383 54.840 0.130 0.000 0.816 170 L CB 0.765 42.897 42.059 0.121 0.000 1.236 170 L HN 0.508 nan 8.230 nan 0.000 0.419 171 I N 4.405 125.054 120.570 0.132 0.000 2.428 171 I HA 0.662 4.828 4.170 -0.006 0.000 0.296 171 I C 0.252 176.380 176.117 0.018 0.000 0.985 171 I CA -0.506 60.849 61.300 0.092 0.000 1.260 171 I CB 1.192 39.222 38.000 0.051 0.000 1.389 171 I HN 0.788 nan 8.210 nan 0.000 0.484 172 A N 6.057 128.837 122.820 -0.067 0.000 2.386 172 A HA 0.520 4.836 4.320 -0.006 0.000 0.311 172 A C -0.510 176.940 177.584 -0.223 0.000 1.068 172 A CA -0.756 51.098 52.037 -0.305 0.000 0.743 172 A CB 1.387 19.985 19.000 -0.668 0.000 1.258 172 A HN 0.820 nan 8.150 nan 0.000 0.429 173 N N 1.395 119.973 118.700 -0.202 0.000 2.400 173 N HA 0.569 5.306 4.740 -0.006 0.000 0.288 173 N C -1.543 173.860 175.510 -0.178 0.000 1.024 173 N CA -0.428 52.530 53.050 -0.152 0.000 0.894 173 N CB 0.730 39.163 38.487 -0.090 0.000 1.173 173 N HN 0.432 nan 8.380 nan 0.000 0.487 174 I N 2.758 123.220 120.570 -0.179 0.000 2.433 174 I HA 0.324 4.491 4.170 -0.006 0.000 0.292 174 I C -0.429 175.610 176.117 -0.129 0.000 1.001 174 I CA -0.415 60.770 61.300 -0.192 0.000 1.119 174 I CB 1.716 39.545 38.000 -0.285 0.000 1.289 174 I HN 0.316 nan 8.210 nan 0.000 0.438 175 K N 4.590 124.921 120.400 -0.116 0.000 2.463 175 K HA 0.736 5.052 4.320 -0.006 0.000 0.255 175 K C -1.046 175.473 176.600 -0.135 0.000 0.942 175 K CA -0.715 55.517 56.287 -0.092 0.000 0.814 175 K CB 2.053 34.521 32.500 -0.053 0.000 1.122 175 K HN 0.526 nan 8.250 nan 0.000 0.425 176 T N 1.077 115.518 114.554 -0.188 0.000 2.887 176 T HA 0.407 4.754 4.350 -0.006 0.000 0.288 176 T C -0.515 173.975 174.700 -0.349 0.000 1.021 176 T CA -0.675 61.224 62.100 -0.335 0.000 1.000 176 T CB 1.800 70.312 68.868 -0.593 0.000 1.034 176 T HN 0.358 nan 8.240 nan 0.000 0.467 177 T N 2.669 117.017 114.554 -0.345 0.000 2.812 177 T HA 0.530 4.877 4.350 -0.006 0.000 0.282 177 T C -1.222 173.331 174.700 -0.246 0.000 0.990 177 T CA -0.522 61.435 62.100 -0.238 0.000 0.960 177 T CB 0.339 69.152 68.868 -0.092 0.000 0.948 177 T HN 0.427 nan 8.240 nan 0.000 0.438 178 Y N 1.965 122.302 120.300 0.061 0.000 2.360 178 Y HA 0.648 5.194 4.550 -0.006 0.000 0.337 178 Y C 0.806 176.822 175.900 0.194 0.000 1.039 178 Y CA -1.151 57.082 58.100 0.222 0.000 1.109 178 Y CB 1.397 39.993 38.460 0.227 0.000 1.201 178 Y HN 0.324 nan 8.280 nan 0.000 0.458 179 R N 1.249 122.047 120.500 0.497 0.000 2.532 179 R HA 0.468 4.805 4.340 -0.006 0.000 0.297 179 R C -0.857 175.692 176.300 0.415 0.000 0.984 179 R CA -0.823 55.521 56.100 0.406 0.000 0.884 179 R CB 2.213 32.649 30.300 0.227 0.000 1.182 179 R HN 0.645 nan 8.270 nan 0.000 0.442 180 S N 1.196 117.079 115.700 0.305 0.000 2.584 180 S HA 0.142 4.609 4.470 -0.006 0.000 0.273 180 S C 0.661 175.270 174.600 0.015 0.000 1.311 180 S CA -0.460 57.724 58.200 -0.027 0.000 1.034 180 S CB 0.840 63.767 63.200 -0.453 0.000 0.939 180 S HN 0.601 nan 8.310 nan 0.000 0.513 181 K N 1.785 122.176 120.400 -0.016 0.000 2.444 181 K HA 0.129 4.445 4.320 -0.006 0.000 0.193 181 K C 0.448 177.021 176.600 -0.046 0.000 1.024 181 K CA 0.265 56.540 56.287 -0.020 0.000 1.077 181 K CB 0.153 32.639 32.500 -0.024 0.000 0.833 181 K HN 0.418 nan 8.250 nan 0.000 0.517 182 K N 2.019 122.366 120.400 -0.089 0.000 2.172 182 K HA 0.195 4.511 4.320 -0.006 0.000 0.276 182 K C -2.649 173.912 176.600 -0.065 0.000 1.013 182 K CA -2.325 53.911 56.287 -0.085 0.000 0.913 182 K CB 0.983 33.406 32.500 -0.129 0.000 1.055 182 K HN -0.264 nan 8.250 nan 0.000 0.461 183 P HA -0.002 nan 4.420 nan 0.000 0.268 183 P C -0.322 176.965 177.300 -0.021 0.000 1.204 183 P CA 0.084 63.172 63.100 -0.019 0.000 0.768 183 P CB 0.988 32.680 31.700 -0.012 0.000 0.842 184 A N 4.402 127.223 122.820 0.001 0.000 2.076 184 A HA -0.232 4.084 4.320 -0.006 0.000 0.220 184 A C 1.740 179.327 177.584 0.005 0.000 1.160 184 A CA 1.730 53.776 52.037 0.015 0.000 0.653 184 A CB -0.969 18.056 19.000 0.042 0.000 0.801 184 A HN 0.696 nan 8.150 nan 0.000 0.455 185 K N -1.104 119.296 120.400 -0.000 0.000 2.432 185 K HA 0.023 4.339 4.320 -0.006 0.000 0.196 185 K C 0.410 177.004 176.600 -0.011 0.000 1.038 185 K CA 1.174 57.460 56.287 -0.002 0.000 0.986 185 K CB -0.090 32.410 32.500 -0.000 0.000 0.782 185 K HN 0.232 nan 8.250 nan 0.000 0.485 186 N N 0.696 119.383 118.700 -0.021 0.000 2.235 186 N HA 0.195 4.931 4.740 -0.006 0.000 0.209 186 N C -0.829 174.654 175.510 -0.047 0.000 1.122 186 N CA 0.134 53.166 53.050 -0.030 0.000 0.845 186 N CB 0.452 38.919 38.487 -0.033 0.000 1.004 186 N HN 0.165 nan 8.380 nan 0.000 0.499 187 L N 0.442 121.639 121.223 -0.043 0.000 2.362 187 L HA 0.382 4.718 4.340 -0.006 0.000 0.275 187 L C 0.314 177.170 176.870 -0.023 0.000 0.998 187 L CA -0.793 54.013 54.840 -0.058 0.000 0.820 187 L CB 2.551 44.564 42.059 -0.078 0.000 1.270 187 L HN -0.204 nan 8.230 nan 0.000 0.415 188 K N 4.033 124.415 120.400 -0.030 0.000 2.284 188 K HA 0.349 4.665 4.320 -0.006 0.000 0.287 188 K C -0.647 175.954 176.600 0.002 0.000 1.081 188 K CA -0.597 55.682 56.287 -0.014 0.000 0.910 188 K CB 0.594 33.080 32.500 -0.024 0.000 1.088 188 K HN 0.458 nan 8.250 nan 0.000 0.478 189 M N 5.760 125.375 119.600 0.026 0.000 2.235 189 M HA 0.278 4.755 4.480 -0.006 0.000 0.351 189 M C -1.924 174.393 176.300 0.028 0.000 1.178 189 M CA -2.479 52.849 55.300 0.048 0.000 1.143 189 M CB 0.510 33.141 32.600 0.052 0.000 1.530 189 M HN 0.544 nan 8.290 nan 0.000 0.461 190 P HA 0.390 nan 4.420 nan 0.000 0.278 190 P C -0.035 177.324 177.300 0.098 0.000 1.266 190 P CA -0.315 62.807 63.100 0.036 0.000 0.807 190 P CB 0.769 32.465 31.700 -0.006 0.000 1.094 191 G N -0.388 108.501 108.800 0.149 0.000 2.574 191 G HA2 0.349 4.305 3.960 -0.006 0.000 0.248 191 G HA3 0.349 4.305 3.960 -0.006 0.000 0.248 191 G C -0.529 174.508 174.900 0.228 0.000 1.422 191 G CA -0.672 44.523 45.100 0.158 0.000 1.051 191 G HN 0.369 nan 8.290 nan 0.000 0.560 192 V N 1.015 121.030 119.914 0.168 0.000 2.493 192 V HA 0.325 4.442 4.120 -0.006 0.000 0.292 192 V C -0.082 176.068 176.094 0.094 0.000 1.016 192 V CA 0.574 62.920 62.300 0.078 0.000 1.097 192 V CB -1.240 30.580 31.823 -0.004 0.000 0.947 192 V HN 0.645 nan 8.190 nan 0.000 0.479 193 Y N 3.939 124.069 120.300 -0.284 0.000 2.818 193 Y HA 0.834 5.381 4.550 -0.006 0.000 0.322 193 Y C -1.653 173.867 175.900 -0.633 0.000 1.323 193 Y CA -1.848 56.014 58.100 -0.397 0.000 1.090 193 Y CB 1.654 39.983 38.460 -0.220 0.000 1.328 193 Y HN 0.368 nan 8.280 nan 0.000 0.482 194 Y N 0.113 120.413 120.300 0.000 0.000 2.442 194 Y HA 0.642 5.188 4.550 -0.006 0.000 0.344 194 Y C -1.119 174.718 175.900 -0.105 0.000 0.976 194 Y CA -1.392 56.660 58.100 -0.080 0.000 1.040 194 Y CB 2.447 40.904 38.460 -0.005 0.000 1.228 194 Y HN 0.506 nan 8.280 nan 0.000 0.451 195 V N 3.112 123.008 119.914 -0.031 0.000 2.378 195 V HA 0.307 4.423 4.120 -0.006 0.000 0.288 195 V C -0.842 175.084 176.094 -0.280 0.000 1.016 195 V CA -0.978 61.192 62.300 -0.217 0.000 0.840 195 V CB 1.389 33.001 31.823 -0.352 0.000 0.994 195 V HN 0.659 nan 8.190 nan 0.000 0.431 196 D N 3.645 123.852 120.400 -0.322 0.000 2.308 196 D HA 0.427 5.064 4.640 -0.006 0.000 0.251 196 D C -0.835 175.149 176.300 -0.527 0.000 1.127 196 D CA 0.380 54.200 54.000 -0.301 0.000 0.876 196 D CB 1.136 41.828 40.800 -0.181 0.000 1.176 196 D HN 0.431 nan 8.370 nan 0.000 0.446 197 Y N 0.803 120.810 120.300 -0.488 0.000 2.462 197 Y HA 0.402 4.948 4.550 -0.007 0.000 0.346 197 Y C 0.448 176.063 175.900 -0.475 0.000 0.976 197 Y CA -0.863 56.859 58.100 -0.630 0.000 1.044 197 Y CB 2.057 39.706 38.460 -1.352 0.000 1.230 197 Y HN 0.087 nan 8.280 nan 0.000 0.455 198 R N 3.474 123.939 120.500 -0.059 0.000 2.473 198 R HA 0.479 4.815 4.340 -0.006 0.000 0.303 198 R C -2.192 174.185 176.300 0.129 0.000 1.002 198 R CA -0.886 55.241 56.100 0.045 0.000 0.884 198 R CB 0.955 31.293 30.300 0.063 0.000 1.173 198 R HN 0.611 nan 8.270 nan 0.000 0.464 199 L N 4.023 125.369 121.223 0.205 0.000 2.280 199 L HA 0.453 4.789 4.340 -0.006 0.000 0.287 199 L C -0.930 176.091 176.870 0.252 0.000 1.023 199 L CA 0.026 55.004 54.840 0.231 0.000 0.819 199 L CB 1.420 43.642 42.059 0.272 0.000 1.212 199 L HN 0.605 nan 8.230 nan 0.000 0.420 200 E N 3.646 123.974 120.200 0.213 0.000 2.248 200 E HA 0.419 4.765 4.350 -0.006 0.000 0.267 200 E C -1.080 175.609 176.600 0.148 0.000 0.877 200 E CA -0.984 55.526 56.400 0.183 0.000 0.759 200 E CB 2.213 32.008 29.700 0.159 0.000 1.182 200 E HN 0.407 nan 8.360 nan 0.000 0.418 201 R N 3.471 124.040 120.500 0.114 0.000 2.298 201 R HA 0.153 4.490 4.340 -0.006 0.000 0.310 201 R C 0.483 176.799 176.300 0.027 0.000 1.068 201 R CA 0.035 56.166 56.100 0.053 0.000 0.957 201 R CB 0.309 30.627 30.300 0.030 0.000 1.003 201 R HN 0.539 nan 8.270 nan 0.000 0.454 202 I N 3.299 123.872 120.570 0.005 0.000 2.729 202 I HA 0.077 4.244 4.170 -0.006 0.000 0.256 202 I C 0.444 176.554 176.117 -0.011 0.000 1.115 202 I CA 1.035 62.336 61.300 0.002 0.000 1.446 202 I CB -0.793 37.213 38.000 0.010 0.000 1.176 202 I HN 0.653 nan 8.210 nan 0.000 0.446 203 K N 1.888 122.270 120.400 -0.030 0.000 2.556 203 K HA 0.503 4.819 4.320 -0.006 0.000 0.274 203 K C -1.513 175.050 176.600 -0.062 0.000 0.966 203 K CA -0.709 55.568 56.287 -0.018 0.000 0.865 203 K CB 2.455 34.976 32.500 0.035 0.000 1.444 203 K HN 0.065 nan 8.250 nan 0.000 0.433 204 E N 1.254 121.432 120.200 -0.038 0.000 2.290 204 E HA 0.650 4.997 4.350 -0.006 0.000 0.274 204 E C -1.587 175.013 176.600 0.000 0.000 0.889 204 E CA -1.389 54.966 56.400 -0.075 0.000 0.760 204 E CB 2.150 31.767 29.700 -0.138 0.000 1.206 204 E HN 0.692 nan 8.360 nan 0.000 0.419 205 A N 3.203 126.055 122.820 0.055 0.000 2.371 205 A HA 0.627 4.944 4.320 -0.006 0.000 0.311 205 A C -0.540 177.042 177.584 -0.004 0.000 1.068 205 A CA -0.799 51.253 52.037 0.026 0.000 0.744 205 A CB 0.240 19.252 19.000 0.020 0.000 1.239 205 A HN 0.891 nan 8.150 nan 0.000 0.435 206 N N 2.602 121.285 118.700 -0.028 0.000 2.725 206 N HA -0.153 4.583 4.740 -0.006 0.000 0.256 206 N C -0.402 175.078 175.510 -0.049 0.000 1.087 206 N CA 0.542 53.572 53.050 -0.034 0.000 0.690 206 N CB -1.336 37.136 38.487 -0.024 0.000 0.891 206 N HN 0.769 nan 8.380 nan 0.000 0.553 207 N N 0.218 118.882 118.700 -0.060 0.000 2.714 207 N HA -0.210 4.526 4.740 -0.006 0.000 0.253 207 N C -0.594 174.853 175.510 -0.105 0.000 1.024 207 N CA 1.689 54.693 53.050 -0.077 0.000 0.726 207 N CB -0.926 37.519 38.487 -0.069 0.000 0.908 207 N HN 0.865 nan 8.380 nan 0.000 0.542 208 E N -3.554 116.566 120.200 -0.133 0.000 2.586 208 E HA -0.271 4.075 4.350 -0.006 0.000 0.259 208 E C 0.627 177.092 176.600 -0.224 0.000 1.107 208 E CA 1.073 57.334 56.400 -0.231 0.000 0.754 208 E CB -1.621 27.945 29.700 -0.222 0.000 1.335 208 E HN 0.522 nan 8.360 nan 0.000 0.411 209 T N -1.090 113.393 114.554 -0.118 0.000 3.043 209 T HA -0.025 4.321 4.350 -0.006 0.000 0.263 209 T C -0.276 174.416 174.700 -0.015 0.000 1.094 209 T CA 0.727 62.797 62.100 -0.050 0.000 1.127 209 T CB 0.070 68.934 68.868 -0.007 0.000 0.905 209 T HN 0.356 nan 8.240 nan 0.000 0.490 210 Y N 1.039 121.227 120.300 -0.186 0.000 2.361 210 Y HA 0.571 5.119 4.550 -0.005 0.000 0.337 210 Y C -1.500 174.227 175.900 -0.290 0.000 0.965 210 Y CA -1.266 56.719 58.100 -0.192 0.000 1.091 210 Y CB 1.471 39.855 38.460 -0.127 0.000 1.182 210 Y HN -0.236 nan 8.280 nan 0.000 0.450 211 V N 6.043 125.370 119.914 -0.978 0.000 2.638 211 V HA 0.342 4.459 4.120 -0.006 0.000 0.306 211 V C -0.926 174.669 176.094 -0.831 0.000 1.052 211 V CA -1.024 60.771 62.300 -0.841 0.000 0.885 211 V CB 1.841 33.034 31.823 -1.050 0.000 0.999 211 V HN 0.783 nan 8.190 nan 0.000 0.424 212 E N 3.427 123.321 120.200 -0.510 0.000 2.151 212 E HA 0.542 4.888 4.350 -0.006 0.000 0.275 212 E C -0.984 175.523 176.600 -0.154 0.000 0.936 212 E CA -0.477 55.744 56.400 -0.297 0.000 0.777 212 E CB 1.717 31.344 29.700 -0.122 0.000 1.108 212 E HN 0.717 nan 8.360 nan 0.000 0.401 213 Q N 2.442 122.179 119.800 -0.104 0.000 2.365 213 Q HA 0.300 4.636 4.340 -0.006 0.000 0.269 213 Q C -1.665 174.375 176.000 0.066 0.000 1.061 213 Q CA -0.863 54.938 55.803 -0.004 0.000 0.816 213 Q CB 1.730 30.465 28.738 -0.005 0.000 1.325 213 Q HN 0.590 nan 8.270 nan 0.000 0.446 214 H N 1.154 120.233 119.070 0.016 0.000 2.572 214 H HA 0.449 5.002 4.556 -0.006 0.000 0.359 214 H C -1.608 173.750 175.328 0.050 0.000 1.134 214 H CA -0.444 55.617 56.048 0.021 0.000 1.187 214 H CB 1.566 31.340 29.762 0.020 0.000 1.597 214 H HN 0.547 nan 8.280 nan 0.000 0.524 215 E N 3.984 123.900 120.200 -0.473 0.000 2.272 215 E HA 0.449 4.796 4.350 -0.006 0.000 0.269 215 E C -1.653 174.779 176.600 -0.281 0.000 0.877 215 E CA -1.063 55.215 56.400 -0.205 0.000 0.755 215 E CB 2.478 32.148 29.700 -0.050 0.000 1.192 215 E HN 0.377 nan 8.360 nan 0.000 0.422 216 V N 2.685 122.571 119.914 -0.047 0.000 2.495 216 V HA 0.881 4.998 4.120 -0.006 0.000 0.298 216 V C -1.399 174.640 176.094 -0.093 0.000 1.031 216 V CA -0.200 62.083 62.300 -0.029 0.000 0.871 216 V CB 1.339 33.196 31.823 0.057 0.000 0.988 216 V HN 0.732 nan 8.190 nan 0.000 0.432 217 A N 5.905 128.628 122.820 -0.162 0.000 2.402 217 A HA 0.812 5.128 4.320 -0.006 0.000 0.291 217 A C -1.482 175.906 177.584 -0.327 0.000 1.051 217 A CA -0.460 51.331 52.037 -0.410 0.000 0.716 217 A CB 1.905 20.608 19.000 -0.495 0.000 1.223 217 A HN 1.064 nan 8.150 nan 0.000 0.425 218 V N 2.033 121.729 119.914 -0.363 0.000 2.443 218 V HA 0.679 4.795 4.120 -0.006 0.000 0.293 218 V C 0.506 176.439 176.094 -0.268 0.000 1.021 218 V CA -0.372 61.779 62.300 -0.249 0.000 0.848 218 V CB 1.388 33.120 31.823 -0.152 0.000 0.998 218 V HN 1.280 nan 8.190 nan 0.000 0.424 219 A N 6.030 128.677 122.820 -0.288 0.000 2.327 219 A HA 0.962 5.278 4.320 -0.006 0.000 0.283 219 A C 0.126 177.634 177.584 -0.126 0.000 1.127 219 A CA -0.422 51.493 52.037 -0.203 0.000 0.810 219 A CB 0.664 19.424 19.000 -0.401 0.000 1.066 219 A HN 1.061 nan 8.150 nan 0.000 0.492 220 R N 0.518 121.001 120.500 -0.028 0.000 2.716 220 R HA 0.566 4.902 4.340 -0.006 0.000 0.271 220 R C -1.714 174.590 176.300 0.007 0.000 1.028 220 R CA -0.853 55.210 56.100 -0.061 0.000 0.883 220 R CB 0.462 30.765 30.300 0.005 0.000 1.250 220 R HN 0.469 nan 8.270 nan 0.000 0.465 221 Y N -0.035 120.387 120.300 0.202 0.000 2.282 221 Y HA 0.384 4.931 4.550 -0.006 0.000 0.335 221 Y C 0.732 176.759 175.900 0.212 0.000 1.335 221 Y CA -1.018 57.244 58.100 0.269 0.000 1.529 221 Y CB 0.703 39.259 38.460 0.159 0.000 1.429 221 Y HN 0.627 nan 8.280 nan 0.000 0.563 222 C N 2.688 122.214 119.300 0.376 0.000 2.499 222 C HA 0.155 4.611 4.460 -0.006 0.000 0.386 222 C C 1.041 176.088 174.990 0.094 0.000 1.293 222 C CA -0.559 58.501 59.018 0.069 0.000 1.884 222 C CB -1.339 26.384 27.740 -0.029 0.000 2.509 222 C HN 0.914 nan 8.230 nan 0.000 0.566 223 D N 4.731 125.156 120.400 0.042 0.000 2.340 223 D HA 0.031 4.667 4.640 -0.006 0.000 0.217 223 D C 0.495 176.805 176.300 0.016 0.000 1.081 223 D CA -0.039 53.987 54.000 0.042 0.000 0.842 223 D CB -0.337 40.487 40.800 0.040 0.000 0.934 223 D HN 0.643 nan 8.370 nan 0.000 0.511 224 L N 1.170 122.392 121.223 -0.001 0.000 2.514 224 L HA 0.166 4.503 4.340 -0.006 0.000 0.280 224 L C -1.548 175.323 176.870 0.001 0.000 1.223 224 L CA -1.356 53.480 54.840 -0.007 0.000 0.864 224 L CB -0.290 41.758 42.059 -0.018 0.000 1.118 224 L HN -0.124 nan 8.230 nan 0.000 0.494 225 P HA 0.024 nan 4.420 nan 0.000 0.266 225 P C -0.692 176.608 177.300 -0.000 0.000 1.193 225 P CA 0.030 63.130 63.100 0.000 0.000 0.770 225 P CB 0.752 32.451 31.700 -0.001 0.000 0.836 226 S N 1.298 116.998 115.700 -0.001 0.000 2.638 226 S HA 0.656 5.122 4.470 -0.006 0.000 0.302 226 S C -0.841 173.758 174.600 -0.003 0.000 1.096 226 S CA -0.462 57.737 58.200 -0.001 0.000 0.953 226 S CB 0.408 63.607 63.200 -0.002 0.000 1.107 226 S HN 0.379 nan 8.310 nan 0.000 0.503 227 K N 0.000 120.399 120.400 -0.002 0.000 2.780 227 K HA 0.000 4.316 4.320 -0.006 0.000 0.191 227 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 227 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 227 K HN 0.000 nan 8.250 nan 0.000 0.543