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 1nn4_1_C DATA FIRST_RESID -12 DATA SEQUENCE HHHSSGLTPR GSQMKKIAFG CDHVGFILKH EIVAHLVERG VEVIDKGTWS DATA SEQUENCE SERTDYPHYA SQVALAVAGG EVDGGILICG TGVGISIAAN KFAGIRAVVC DATA SEQUENCE SEPYSAQLSR QHNDTNVLAF GSRVVGLELA KMIVDAWLGA QYEGGRHQQR DATA SEQUENCE VEAITAIEQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -12 H HA 0.000 nan 4.556 nan 0.000 0.296 -12 H C 0.000 175.021 175.328 -0.511 0.000 0.993 -12 H CA 0.000 55.808 56.048 -0.401 0.000 1.023 -12 H CB 0.000 29.480 29.762 -0.471 0.000 1.292 -11 H N 0.443 119.438 119.070 -0.125 0.000 2.681 -11 H HA 0.064 4.622 4.556 0.004 0.000 0.268 -11 H C -0.003 175.352 175.328 0.045 0.000 0.967 -11 H CA 0.838 56.877 56.048 -0.015 0.000 1.233 -11 H CB 0.424 30.188 29.762 0.003 0.000 1.445 -11 H HN 0.950 nan 8.280 nan 0.000 0.494 -10 H N 0.100 119.268 119.070 0.164 0.000 2.820 -10 H HA -0.150 4.408 4.556 0.004 0.000 0.295 -10 H C 1.332 176.710 175.328 0.083 0.000 1.187 -10 H CA 0.720 56.821 56.048 0.088 0.000 1.144 -10 H CB -1.650 28.137 29.762 0.042 0.000 1.354 -10 H HN 0.373 nan 8.280 nan 0.000 0.395 -9 S N -1.689 114.105 115.700 0.157 0.000 2.517 -9 S HA 0.098 4.570 4.470 0.004 0.000 0.214 -9 S C 1.122 175.754 174.600 0.054 0.000 0.991 -9 S CA -0.022 58.235 58.200 0.095 0.000 0.906 -9 S CB 0.496 63.727 63.200 0.052 0.000 0.789 -9 S HN 0.516 nan 8.310 nan 0.000 0.513 -8 S N 0.685 116.418 115.700 0.056 0.000 2.579 -8 S HA 0.542 5.014 4.470 0.004 0.000 0.275 -8 S C 1.143 175.766 174.600 0.038 0.000 1.345 -8 S CA -0.125 58.096 58.200 0.036 0.000 1.031 -8 S CB 1.030 64.252 63.200 0.037 0.000 0.892 -8 S HN 0.384 nan 8.310 nan 0.000 0.529 -7 G N 0.723 109.538 108.800 0.025 0.000 2.796 -7 G HA2 0.272 4.235 3.960 0.004 0.000 0.210 -7 G HA3 0.272 4.235 3.960 0.004 0.000 0.210 -7 G C 0.123 175.039 174.900 0.026 0.000 1.146 -7 G CA -0.279 44.836 45.100 0.024 0.000 0.779 -7 G HN 0.629 nan 8.290 nan 0.000 0.535 -6 L N 2.412 123.650 121.223 0.026 0.000 2.353 -6 L HA 0.330 4.672 4.340 0.004 0.000 0.270 -6 L C -0.597 176.293 176.870 0.033 0.000 1.003 -6 L CA -0.491 54.366 54.840 0.028 0.000 0.862 -6 L CB 1.929 44.003 42.059 0.025 0.000 1.221 -6 L HN -0.098 nan 8.230 nan 0.000 0.430 -5 T N 2.596 117.172 114.554 0.037 0.000 2.817 -5 T HA 0.330 4.682 4.350 0.004 0.000 0.293 -5 T C -2.223 172.501 174.700 0.040 0.000 0.964 -5 T CA -1.085 61.041 62.100 0.043 0.000 1.085 -5 T CB 0.793 69.690 68.868 0.048 0.000 0.921 -5 T HN 0.265 nan 8.240 nan 0.000 0.502 -4 P HA 0.285 nan 4.420 nan 0.000 0.276 -4 P C 0.124 177.445 177.300 0.035 0.000 1.264 -4 P CA -0.491 62.636 63.100 0.045 0.000 0.769 -4 P CB 0.507 32.243 31.700 0.061 0.000 0.840 -3 R N 2.071 122.586 120.500 0.025 0.000 2.738 -3 R HA 0.376 4.718 4.340 0.004 0.000 0.268 -3 R C 0.687 176.993 176.300 0.011 0.000 1.062 -3 R CA -0.188 55.921 56.100 0.015 0.000 1.158 -3 R CB 0.318 30.621 30.300 0.006 0.000 1.046 -3 R HN 0.619 nan 8.270 nan 0.000 0.493 -2 G N 1.122 109.925 108.800 0.005 0.000 2.380 -2 G HA2 -0.030 3.932 3.960 0.004 0.000 0.242 -2 G HA3 -0.030 3.932 3.960 0.004 0.000 0.242 -2 G C -0.192 174.701 174.900 -0.011 0.000 1.298 -2 G CA -0.265 44.834 45.100 -0.001 0.000 0.878 -2 G HN 0.541 nan 8.290 nan 0.000 0.542 -1 S N 0.501 116.192 115.700 -0.014 0.000 2.558 -1 S HA -0.026 4.446 4.470 0.004 0.000 0.288 -1 S C 1.205 175.782 174.600 -0.039 0.000 1.318 -1 S CA 0.014 58.198 58.200 -0.026 0.000 1.056 -1 S CB 1.053 64.242 63.200 -0.018 0.000 0.853 -1 S HN 0.735 nan 8.310 nan 0.000 0.505 0 Q N 3.171 122.931 119.800 -0.067 0.000 2.384 0 Q HA 0.232 4.575 4.340 0.004 0.000 0.207 0 Q C -0.287 175.667 176.000 -0.077 0.000 0.904 0 Q CA 0.228 55.989 55.803 -0.071 0.000 0.933 0 Q CB 0.217 28.901 28.738 -0.090 0.000 1.077 0 Q HN 0.757 nan 8.270 nan 0.000 0.522 1 M N 1.676 121.225 119.600 -0.086 0.000 2.088 1 M HA 0.161 4.644 4.480 0.004 0.000 0.346 1 M C 0.230 176.520 176.300 -0.017 0.000 1.111 1 M CA -0.338 54.923 55.300 -0.065 0.000 1.017 1 M CB 1.361 33.906 32.600 -0.092 0.000 1.568 1 M HN -0.063 nan 8.290 nan 0.000 0.445 2 K N 1.391 121.786 120.400 -0.007 0.000 2.356 2 K HA 0.169 4.492 4.320 0.004 0.000 0.195 2 K C 0.210 176.823 176.600 0.021 0.000 1.037 2 K CA 0.539 56.829 56.287 0.005 0.000 1.014 2 K CB 0.477 32.978 32.500 0.001 0.000 0.815 2 K HN 0.335 nan 8.250 nan 0.000 0.507 3 K N 1.591 122.010 120.400 0.031 0.000 2.581 3 K HA 0.229 4.551 4.320 0.004 0.000 0.249 3 K C -1.484 175.159 176.600 0.073 0.000 0.966 3 K CA -0.812 55.504 56.287 0.049 0.000 0.811 3 K CB 1.209 33.733 32.500 0.039 0.000 1.223 3 K HN 0.183 nan 8.250 nan 0.000 0.438 4 I N 0.425 121.058 120.570 0.105 0.000 2.892 4 I HA 0.687 4.860 4.170 0.004 0.000 0.306 4 I C -1.017 175.182 176.117 0.137 0.000 1.078 4 I CA -0.851 60.534 61.300 0.141 0.000 1.032 4 I CB 1.458 39.592 38.000 0.223 0.000 1.229 4 I HN 0.596 nan 8.210 nan 0.000 0.435 5 A N 4.658 127.549 122.820 0.118 0.000 2.274 5 A HA 0.655 4.978 4.320 0.004 0.000 0.309 5 A C -1.157 176.502 177.584 0.125 0.000 1.226 5 A CA -0.373 51.728 52.037 0.107 0.000 0.853 5 A CB 0.245 19.273 19.000 0.046 0.000 1.146 5 A HN 0.652 nan 8.150 nan 0.000 0.518 6 F N 2.340 122.292 119.950 0.003 0.000 2.450 6 F HA 0.706 5.235 4.527 0.004 0.000 0.332 6 F C 0.419 176.186 175.800 -0.055 0.000 1.093 6 F CA -0.100 57.881 58.000 -0.032 0.000 1.003 6 F CB 1.860 40.845 39.000 -0.025 0.000 1.151 6 F HN 0.710 nan 8.300 nan 0.000 0.474 7 G N 2.820 111.232 108.800 -0.646 0.000 2.733 7 G HA2 0.606 4.569 3.960 0.004 0.000 0.297 7 G HA3 0.606 4.569 3.960 0.004 0.000 0.297 7 G C -1.838 172.688 174.900 -0.622 0.000 1.422 7 G CA -0.440 44.450 45.100 -0.349 0.000 0.942 7 G HN 1.247 nan 8.290 nan 0.000 0.510 8 C N 0.053 119.121 119.300 -0.387 0.000 3.320 8 C HA 0.837 5.299 4.460 0.004 0.000 0.335 8 C C -0.651 174.065 174.990 -0.455 0.000 1.430 8 C CA -0.899 57.882 59.018 -0.395 0.000 1.271 8 C CB 1.292 28.879 27.740 -0.254 0.000 1.609 8 C HN 0.717 nan 8.230 nan 0.000 0.457 9 D N -0.680 119.546 120.400 -0.290 0.000 2.478 9 D HA 0.360 5.002 4.640 0.004 0.000 0.269 9 D C 1.470 177.692 176.300 -0.129 0.000 1.232 9 D CA -0.050 53.827 54.000 -0.204 0.000 1.059 9 D CB 0.562 41.252 40.800 -0.182 0.000 1.104 9 D HN 0.828 nan 8.370 nan 0.000 0.566 10 H N -0.524 118.485 119.070 -0.103 0.000 2.535 10 H HA 0.025 4.584 4.556 0.004 0.000 0.273 10 H C 1.695 177.038 175.328 0.025 0.000 0.983 10 H CA 0.743 56.751 56.048 -0.066 0.000 1.238 10 H CB -0.444 29.270 29.762 -0.079 0.000 1.412 10 H HN 0.130 nan 8.280 nan 0.000 0.562 11 V N 0.931 120.577 119.914 -0.447 0.000 3.307 11 V HA 0.302 4.424 4.120 0.004 0.000 0.253 11 V C 2.166 178.171 176.094 -0.148 0.000 1.149 11 V CA 1.124 63.262 62.300 -0.270 0.000 1.112 11 V CB -0.211 31.399 31.823 -0.356 0.000 0.777 11 V HN 0.450 nan 8.190 nan 0.000 0.464 12 G N -0.820 107.881 108.800 -0.165 0.000 2.551 12 G HA2 -0.181 3.782 3.960 0.004 0.000 0.216 12 G HA3 -0.181 3.782 3.960 0.004 0.000 0.216 12 G C 1.381 176.229 174.900 -0.087 0.000 1.137 12 G CA 0.718 45.722 45.100 -0.159 0.000 0.798 12 G HN 0.565 nan 8.290 nan 0.000 0.536 13 F N 1.489 121.335 119.950 -0.173 0.000 2.192 13 F HA -0.134 4.396 4.527 0.004 0.000 0.301 13 F C 2.329 178.030 175.800 -0.164 0.000 1.079 13 F CA 1.100 59.001 58.000 -0.164 0.000 1.303 13 F CB -0.011 38.903 39.000 -0.144 0.000 1.024 13 F HN 0.092 nan 8.300 nan 0.000 0.494 14 I N 0.023 120.518 120.570 -0.124 0.000 2.300 14 I HA -0.342 3.831 4.170 0.004 0.000 0.252 14 I C 1.746 177.731 176.117 -0.220 0.000 1.119 14 I CA 1.394 62.604 61.300 -0.151 0.000 1.384 14 I CB -0.357 37.612 38.000 -0.052 0.000 1.062 14 I HN 0.245 nan 8.210 nan 0.000 0.426 15 L N -0.493 120.614 121.223 -0.194 0.000 2.693 15 L HA 0.049 4.391 4.340 0.004 0.000 0.235 15 L C 2.145 178.917 176.870 -0.164 0.000 1.127 15 L CA -0.050 54.719 54.840 -0.118 0.000 0.914 15 L CB -0.148 41.926 42.059 0.024 0.000 1.193 15 L HN 0.104 nan 8.230 nan 0.000 0.502 16 K N 0.371 120.559 120.400 -0.352 0.000 1.987 16 K HA -0.249 4.074 4.320 0.004 0.000 0.216 16 K C 2.096 178.448 176.600 -0.413 0.000 1.051 16 K CA 1.893 57.926 56.287 -0.422 0.000 0.942 16 K CB -0.040 32.072 32.500 -0.645 0.000 0.722 16 K HN 0.271 nan 8.250 nan 0.000 0.444 17 H N 0.692 119.539 119.070 -0.373 0.000 2.289 17 H HA -0.132 4.426 4.556 0.004 0.000 0.296 17 H C 2.134 177.365 175.328 -0.162 0.000 1.091 17 H CA 2.026 57.927 56.048 -0.245 0.000 1.274 17 H CB -0.481 29.164 29.762 -0.195 0.000 1.364 17 H HN 0.483 nan 8.280 nan 0.000 0.490 18 E N -0.191 120.003 120.200 -0.010 0.000 2.077 18 E HA -0.112 4.241 4.350 0.004 0.000 0.193 18 E C 2.205 178.819 176.600 0.023 0.000 0.989 18 E CA 0.894 57.295 56.400 0.001 0.000 0.800 18 E CB -0.061 29.630 29.700 -0.015 0.000 0.746 18 E HN 0.208 nan 8.360 nan 0.000 0.452 19 I N 0.193 120.773 120.570 0.017 0.000 2.353 19 I HA -0.188 3.984 4.170 0.004 0.000 0.248 19 I C 2.093 178.248 176.117 0.063 0.000 1.119 19 I CA 0.730 62.095 61.300 0.109 0.000 1.417 19 I CB 0.020 38.162 38.000 0.237 0.000 1.078 19 I HN -0.056 nan 8.210 nan 0.000 0.421 20 V N 0.596 120.434 119.914 -0.126 0.000 2.343 20 V HA -0.292 3.830 4.120 0.004 0.000 0.247 20 V C 2.672 178.734 176.094 -0.053 0.000 1.051 20 V CA 1.762 63.948 62.300 -0.190 0.000 1.036 20 V CB -1.284 30.331 31.823 -0.347 0.000 0.654 20 V HN 0.488 nan 8.190 nan 0.000 0.451 21 A N -0.260 122.549 122.820 -0.018 0.000 1.892 21 A HA -0.348 3.974 4.320 0.004 0.000 0.218 21 A C 2.131 179.746 177.584 0.051 0.000 1.188 21 A CA 2.583 54.628 52.037 0.012 0.000 0.631 21 A CB -0.924 18.089 19.000 0.021 0.000 0.822 21 A HN 0.748 nan 8.150 nan 0.000 0.447 22 H N -0.067 118.998 119.070 -0.008 0.000 2.353 22 H HA -0.043 4.515 4.556 0.004 0.000 0.300 22 H C 1.748 177.090 175.328 0.023 0.000 1.090 22 H CA 1.967 58.021 56.048 0.009 0.000 1.327 22 H CB -0.344 29.427 29.762 0.017 0.000 1.383 22 H HN 0.378 nan 8.280 nan 0.000 0.508 23 L N -0.683 120.505 121.223 -0.059 0.000 1.970 23 L HA -0.210 4.133 4.340 0.004 0.000 0.212 23 L C 2.611 179.428 176.870 -0.089 0.000 1.071 23 L CA 1.462 56.253 54.840 -0.082 0.000 0.751 23 L CB -0.711 41.370 42.059 0.037 0.000 0.889 23 L HN 0.193 nan 8.230 nan 0.000 0.432 24 V N -0.189 119.696 119.914 -0.048 0.000 2.324 24 V HA -0.324 3.798 4.120 0.004 0.000 0.250 24 V C 2.516 178.579 176.094 -0.051 0.000 1.060 24 V CA 2.075 64.354 62.300 -0.035 0.000 1.042 24 V CB -0.616 31.194 31.823 -0.022 0.000 0.650 24 V HN 0.526 nan 8.190 nan 0.000 0.450 25 E N -0.075 120.082 120.200 -0.071 0.000 2.338 25 E HA -0.169 4.183 4.350 0.004 0.000 0.197 25 E C 1.822 178.361 176.600 -0.102 0.000 1.007 25 E CA 0.463 56.823 56.400 -0.067 0.000 0.849 25 E CB 0.097 29.776 29.700 -0.035 0.000 0.774 25 E HN 0.390 nan 8.360 nan 0.000 0.506 26 R N -0.709 119.692 120.500 -0.165 0.000 2.334 26 R HA 0.100 4.442 4.340 0.004 0.000 0.220 26 R C 1.108 177.366 176.300 -0.071 0.000 0.917 26 R CA 0.592 56.606 56.100 -0.145 0.000 1.073 26 R CB 0.158 30.326 30.300 -0.221 0.000 1.056 26 R HN 0.270 nan 8.270 nan 0.000 0.506 27 G N 0.882 109.650 108.800 -0.053 0.000 2.136 27 G HA2 -0.276 3.686 3.960 0.004 0.000 0.242 27 G HA3 -0.276 3.686 3.960 0.004 0.000 0.242 27 G C 0.212 175.102 174.900 -0.016 0.000 0.989 27 G CA 0.425 45.509 45.100 -0.027 0.000 0.682 27 G HN 0.309 nan 8.290 nan 0.000 0.522 28 V N -2.159 117.744 119.914 -0.017 0.000 2.612 28 V HA 0.834 4.957 4.120 0.004 0.000 0.301 28 V C 0.273 176.377 176.094 0.016 0.000 1.046 28 V CA -0.782 61.522 62.300 0.007 0.000 0.946 28 V CB 2.048 33.886 31.823 0.025 0.000 1.003 28 V HN 0.389 nan 8.190 nan 0.000 0.459 29 E N 2.684 122.900 120.200 0.028 0.000 2.283 29 E HA 0.536 4.888 4.350 0.004 0.000 0.278 29 E C -1.318 175.314 176.600 0.053 0.000 1.027 29 E CA -0.617 55.804 56.400 0.034 0.000 0.843 29 E CB 1.758 31.477 29.700 0.033 0.000 1.062 29 E HN 0.748 nan 8.360 nan 0.000 0.401 30 V N 6.022 125.967 119.914 0.052 0.000 2.409 30 V HA 0.258 4.380 4.120 0.004 0.000 0.291 30 V C -0.442 175.705 176.094 0.087 0.000 1.020 30 V CA -0.783 61.561 62.300 0.073 0.000 0.848 30 V CB 1.182 33.024 31.823 0.033 0.000 0.990 30 V HN 0.592 nan 8.190 nan 0.000 0.430 31 I N 4.054 124.693 120.570 0.116 0.000 2.287 31 I HA 0.268 4.441 4.170 0.004 0.000 0.290 31 I C 0.305 176.526 176.117 0.172 0.000 1.069 31 I CA -0.282 61.093 61.300 0.125 0.000 1.237 31 I CB 0.794 38.856 38.000 0.104 0.000 1.418 31 I HN 0.510 nan 8.210 nan 0.000 0.481 32 D N 6.295 126.806 120.400 0.186 0.000 2.363 32 D HA 0.036 4.679 4.640 0.004 0.000 0.263 32 D C 0.774 177.244 176.300 0.283 0.000 1.258 32 D CA 0.246 54.383 54.000 0.228 0.000 0.907 32 D CB 0.873 41.817 40.800 0.240 0.000 1.107 32 D HN 0.156 nan 8.370 nan 0.000 0.495 33 K N 2.155 122.687 120.400 0.220 0.000 2.367 33 K HA 0.304 4.627 4.320 0.004 0.000 0.194 33 K C 0.915 177.555 176.600 0.067 0.000 1.027 33 K CA 0.222 56.634 56.287 0.207 0.000 1.075 33 K CB 0.330 32.897 32.500 0.113 0.000 0.845 33 K HN 0.709 nan 8.250 nan 0.000 0.529 34 G N 0.206 108.794 108.800 -0.354 0.000 2.462 34 G HA2 -0.177 3.785 3.960 0.004 0.000 0.685 34 G HA3 -0.177 3.785 3.960 0.004 0.000 0.685 34 G C -0.280 174.288 174.900 -0.554 0.000 1.295 34 G CA -0.651 43.744 45.100 -1.175 0.000 0.941 34 G HN 0.002 nan 8.290 nan 0.000 0.554 35 T N -0.347 113.776 114.554 -0.717 0.000 2.833 35 T HA 0.522 4.874 4.350 0.004 0.000 0.292 35 T C 0.574 174.850 174.700 -0.706 0.000 1.031 35 T CA 0.414 62.032 62.100 -0.804 0.000 0.937 35 T CB 0.717 69.317 68.868 -0.447 0.000 1.256 35 T HN 0.537 nan 8.240 nan 0.000 0.551 36 W N 0.989 122.321 121.300 0.054 0.000 2.702 36 W HA 0.366 5.029 4.660 0.004 0.000 0.369 36 W C 0.695 177.026 176.519 -0.314 0.000 0.987 36 W CA -0.493 56.924 57.345 0.119 0.000 1.702 36 W CB -0.236 29.300 29.460 0.126 0.000 1.138 36 W HN 0.726 nan 8.180 nan 0.000 0.552 37 S N -0.663 114.557 115.700 -0.799 0.000 2.790 37 S HA 0.300 4.773 4.470 0.004 0.000 0.292 37 S C 0.373 174.218 174.600 -1.258 0.000 1.197 37 S CA -0.182 57.362 58.200 -1.093 0.000 0.851 37 S CB 1.312 64.319 63.200 -0.322 0.000 1.217 37 S HN -0.072 nan 8.310 nan 0.000 0.526 38 S N -0.367 114.980 115.700 -0.589 0.000 2.575 38 S HA 0.297 4.770 4.470 0.004 0.000 0.237 38 S C -0.242 174.316 174.600 -0.071 0.000 0.975 38 S CA -0.572 57.509 58.200 -0.198 0.000 0.960 38 S CB -0.434 62.766 63.200 0.000 0.000 0.822 38 S HN 0.609 nan 8.310 nan 0.000 0.472 39 E N 2.631 122.751 120.200 -0.134 0.000 2.316 39 E HA 0.111 4.463 4.350 0.004 0.000 0.275 39 E C 0.152 176.614 176.600 -0.230 0.000 1.029 39 E CA -0.267 56.058 56.400 -0.124 0.000 0.871 39 E CB 0.839 30.486 29.700 -0.089 0.000 1.022 39 E HN 0.411 nan 8.360 nan 0.000 0.418 40 R N 1.649 121.910 120.500 -0.398 0.000 2.566 40 R HA -0.002 4.340 4.340 0.004 0.000 0.273 40 R C -0.287 175.758 176.300 -0.426 0.000 0.981 40 R CA 0.830 56.425 56.100 -0.842 0.000 1.091 40 R CB 0.402 30.398 30.300 -0.506 0.000 0.924 40 R HN 0.491 nan 8.270 nan 0.000 0.411 41 T N 2.212 116.564 114.554 -0.337 0.000 2.840 41 T HA 0.117 4.469 4.350 0.004 0.000 0.317 41 T C -1.702 173.091 174.700 0.156 0.000 1.401 41 T CA -0.912 61.197 62.100 0.015 0.000 1.028 41 T CB 1.016 69.959 68.868 0.125 0.000 1.317 41 T HN 0.760 nan 8.240 nan 0.000 0.495 42 D N 2.238 122.741 120.400 0.171 0.000 2.345 42 D HA 0.121 4.763 4.640 0.004 0.000 0.247 42 D C 0.919 177.381 176.300 0.270 0.000 1.108 42 D CA -0.404 53.665 54.000 0.114 0.000 0.894 42 D CB 0.778 41.575 40.800 -0.005 0.000 1.203 42 D HN 0.717 nan 8.370 nan 0.000 0.430 43 Y N 0.026 120.463 120.300 0.228 0.000 2.448 43 Y HA 0.251 4.804 4.550 0.004 0.000 0.289 43 Y C -1.219 174.806 175.900 0.208 0.000 1.114 43 Y CA -0.564 57.670 58.100 0.224 0.000 1.235 43 Y CB -1.855 36.650 38.460 0.075 0.000 1.045 43 Y HN 0.240 nan 8.280 nan 0.000 0.554 44 P HA -0.216 nan 4.420 nan 0.000 0.216 44 P C 1.093 178.451 177.300 0.097 0.000 1.153 44 P CA 2.459 65.558 63.100 -0.001 0.000 0.858 44 P CB -0.128 31.478 31.700 -0.157 0.000 0.789 45 H N -1.364 117.685 119.070 -0.036 0.000 2.319 45 H HA -0.190 4.369 4.556 0.004 0.000 0.299 45 H C 1.655 176.827 175.328 -0.260 0.000 1.092 45 H CA 1.873 57.819 56.048 -0.171 0.000 1.302 45 H CB -0.992 28.574 29.762 -0.326 0.000 1.373 45 H HN 0.140 nan 8.280 nan 0.000 0.497 46 Y N -0.340 119.918 120.300 -0.070 0.000 2.242 46 Y HA -0.004 4.548 4.550 0.004 0.000 0.291 46 Y C 2.787 178.583 175.900 -0.173 0.000 1.137 46 Y CA 0.882 58.886 58.100 -0.159 0.000 1.181 46 Y CB -0.613 37.801 38.460 -0.076 0.000 0.989 46 Y HN 0.379 nan 8.280 nan 0.000 0.527 47 A N -0.974 121.872 122.820 0.044 0.000 1.930 47 A HA -0.194 4.129 4.320 0.004 0.000 0.217 47 A C 2.456 179.931 177.584 -0.181 0.000 1.175 47 A CA 1.829 53.851 52.037 -0.025 0.000 0.627 47 A CB -1.034 18.032 19.000 0.110 0.000 0.815 47 A HN 0.377 nan 8.150 nan 0.000 0.443 48 S N -1.175 114.428 115.700 -0.162 0.000 2.368 48 S HA -0.211 4.261 4.470 0.004 0.000 0.224 48 S C 2.208 176.543 174.600 -0.442 0.000 1.029 48 S CA 1.790 59.796 58.200 -0.323 0.000 0.988 48 S CB -0.300 62.924 63.200 0.041 0.000 0.838 48 S HN 0.594 nan 8.310 nan 0.000 0.462 49 Q N 0.614 120.184 119.800 -0.384 0.000 2.030 49 Q HA -0.050 4.293 4.340 0.004 0.000 0.204 49 Q C 2.067 177.925 176.000 -0.237 0.000 0.986 49 Q CA 2.257 57.868 55.803 -0.319 0.000 0.843 49 Q CB -0.581 27.944 28.738 -0.356 0.000 0.904 49 Q HN 0.430 nan 8.270 nan 0.000 0.420 50 V N 0.494 120.278 119.914 -0.217 0.000 2.427 50 V HA -0.255 3.868 4.120 0.004 0.000 0.248 50 V C 2.169 178.132 176.094 -0.218 0.000 1.051 50 V CA 1.593 63.792 62.300 -0.167 0.000 1.048 50 V CB -1.130 30.600 31.823 -0.153 0.000 0.666 50 V HN 0.518 nan 8.190 nan 0.000 0.456 51 A N 0.231 122.825 122.820 -0.377 0.000 1.865 51 A HA -0.191 4.132 4.320 0.004 0.000 0.217 51 A C 2.176 179.528 177.584 -0.387 0.000 1.191 51 A CA 1.975 53.719 52.037 -0.488 0.000 0.623 51 A CB -0.642 17.694 19.000 -1.107 0.000 0.826 51 A HN 0.499 nan 8.150 nan 0.000 0.444 52 L N -0.786 120.178 121.223 -0.432 0.000 2.079 52 L HA -0.245 4.098 4.340 0.004 0.000 0.210 52 L C 3.051 179.857 176.870 -0.107 0.000 1.081 52 L CA 1.121 55.838 54.840 -0.205 0.000 0.752 52 L CB -0.756 41.213 42.059 -0.151 0.000 0.896 52 L HN 0.472 nan 8.230 nan 0.000 0.433 53 A N -0.119 122.635 122.820 -0.109 0.000 1.873 53 A HA -0.122 4.200 4.320 0.004 0.000 0.215 53 A C 2.346 179.913 177.584 -0.029 0.000 1.186 53 A CA 1.761 53.769 52.037 -0.048 0.000 0.616 53 A CB -0.752 18.228 19.000 -0.034 0.000 0.823 53 A HN 0.180 nan 8.150 nan 0.000 0.442 54 V N -0.210 119.680 119.914 -0.040 0.000 2.358 54 V HA -0.185 3.938 4.120 0.004 0.000 0.246 54 V C 3.021 179.111 176.094 -0.007 0.000 1.047 54 V CA 1.834 64.130 62.300 -0.008 0.000 1.035 54 V CB -1.175 30.650 31.823 0.003 0.000 0.658 54 V HN 0.595 nan 8.190 nan 0.000 0.452 55 A N 0.410 123.217 122.820 -0.023 0.000 2.015 55 A HA -0.004 4.318 4.320 0.004 0.000 0.219 55 A C 2.086 179.677 177.584 0.010 0.000 1.163 55 A CA 1.592 53.632 52.037 0.004 0.000 0.646 55 A CB -0.730 18.282 19.000 0.019 0.000 0.806 55 A HN 0.574 nan 8.150 nan 0.000 0.448 56 G N -1.924 106.876 108.800 0.001 0.000 3.383 56 G HA2 0.391 4.354 3.960 0.004 0.000 0.251 56 G HA3 0.391 4.354 3.960 0.004 0.000 0.251 56 G C 1.117 176.022 174.900 0.009 0.000 1.203 56 G CA 0.413 45.517 45.100 0.008 0.000 0.852 56 G HN 1.459 nan 8.290 nan 0.000 0.531 57 G N 0.366 109.172 108.800 0.009 0.000 2.205 57 G HA2 -0.355 3.607 3.960 0.004 0.000 0.269 57 G HA3 -0.355 3.607 3.960 0.004 0.000 0.269 57 G C 1.022 175.929 174.900 0.012 0.000 0.977 57 G CA 0.944 46.051 45.100 0.010 0.000 0.652 57 G HN 0.552 nan 8.290 nan 0.000 0.539 58 E N -0.621 119.586 120.200 0.011 0.000 2.110 58 E HA 0.122 4.474 4.350 0.004 0.000 0.193 58 E C 1.519 178.132 176.600 0.021 0.000 0.988 58 E CA 1.451 57.860 56.400 0.015 0.000 0.804 58 E CB -0.019 29.689 29.700 0.014 0.000 0.745 58 E HN 0.960 nan 8.360 nan 0.000 0.458 59 V N -2.551 117.376 119.914 0.023 0.000 3.141 59 V HA 0.238 4.360 4.120 0.004 0.000 0.312 59 V C 0.005 176.116 176.094 0.029 0.000 1.157 59 V CA -0.909 61.411 62.300 0.033 0.000 1.041 59 V CB 1.917 33.770 31.823 0.049 0.000 1.071 59 V HN -0.205 nan 8.190 nan 0.000 0.441 60 D N 0.941 121.359 120.400 0.031 0.000 2.323 60 D HA 0.375 5.018 4.640 0.004 0.000 0.209 60 D C 0.739 177.052 176.300 0.021 0.000 0.973 60 D CA 1.786 55.791 54.000 0.009 0.000 0.874 60 D CB 0.879 41.671 40.800 -0.013 0.000 0.930 60 D HN 1.087 nan 8.370 nan 0.000 0.521 61 G N -1.249 107.608 108.800 0.094 0.000 2.441 61 G HA2 0.487 4.449 3.960 0.004 0.000 0.294 61 G HA3 0.487 4.449 3.960 0.004 0.000 0.294 61 G C -1.216 173.835 174.900 0.252 0.000 1.393 61 G CA -0.281 44.952 45.100 0.221 0.000 0.796 61 G HN 0.176 nan 8.290 nan 0.000 0.494 62 G N -1.054 107.928 108.800 0.303 0.000 2.612 62 G HA2 0.674 4.637 3.960 0.004 0.000 0.298 62 G HA3 0.674 4.637 3.960 0.004 0.000 0.298 62 G C -1.296 173.558 174.900 -0.076 0.000 1.336 62 G CA -0.652 44.503 45.100 0.091 0.000 0.953 62 G HN 0.669 nan 8.290 nan 0.000 0.482 63 I N 1.229 121.708 120.570 -0.151 0.000 2.447 63 I HA 0.402 4.574 4.170 0.004 0.000 0.287 63 I C -0.777 174.995 176.117 -0.575 0.000 1.023 63 I CA -0.553 60.559 61.300 -0.313 0.000 1.083 63 I CB 2.041 39.999 38.000 -0.071 0.000 1.245 63 I HN 0.113 nan 8.210 nan 0.000 0.434 64 L N 7.080 127.946 121.223 -0.596 0.000 2.362 64 L HA 0.684 5.026 4.340 0.004 0.000 0.271 64 L C -0.764 175.645 176.870 -0.768 0.000 1.002 64 L CA -0.653 53.791 54.840 -0.659 0.000 0.818 64 L CB 2.489 44.298 42.059 -0.416 0.000 1.298 64 L HN 0.427 nan 8.230 nan 0.000 0.420 65 I N 1.965 122.100 120.570 -0.725 0.000 2.619 65 I HA 0.594 4.766 4.170 0.004 0.000 0.292 65 I C -0.532 175.330 176.117 -0.424 0.000 1.100 65 I CA -0.567 60.334 61.300 -0.666 0.000 1.043 65 I CB 2.135 39.765 38.000 -0.616 0.000 1.239 65 I HN 0.793 nan 8.210 nan 0.000 0.420 66 C N 1.610 120.692 119.300 -0.363 0.000 3.340 66 C HA 0.705 5.167 4.460 0.004 0.000 0.333 66 C C 1.691 176.535 174.990 -0.244 0.000 1.464 66 C CA 0.086 58.932 59.018 -0.286 0.000 1.337 66 C CB 0.971 28.525 27.740 -0.309 0.000 1.740 66 C HN 0.966 nan 8.230 nan 0.000 0.450 67 G N 0.153 108.825 108.800 -0.214 0.000 2.547 67 G HA2 -0.149 3.813 3.960 0.004 0.000 0.221 67 G HA3 -0.149 3.813 3.960 0.004 0.000 0.221 67 G C 1.353 176.176 174.900 -0.129 0.000 1.140 67 G CA 2.293 47.299 45.100 -0.157 0.000 0.760 67 G HN 1.317 nan 8.290 nan 0.000 0.583 68 T N -2.371 112.091 114.554 -0.153 0.000 2.954 68 T HA 0.405 4.758 4.350 0.004 0.000 0.252 68 T C 1.775 176.388 174.700 -0.145 0.000 0.983 68 T CA 1.225 63.253 62.100 -0.120 0.000 0.941 68 T CB -0.115 68.691 68.868 -0.103 0.000 1.141 68 T HN 1.363 nan 8.240 nan 0.000 0.500 69 G N 0.666 109.332 108.800 -0.222 0.000 2.253 69 G HA2 -0.305 3.658 3.960 0.004 0.000 0.251 69 G HA3 -0.305 3.658 3.960 0.004 0.000 0.251 69 G C 1.075 175.840 174.900 -0.226 0.000 0.998 69 G CA 0.666 45.616 45.100 -0.250 0.000 0.621 69 G HN 0.535 nan 8.290 nan 0.000 0.524 70 V N 1.538 121.334 119.914 -0.196 0.000 2.270 70 V HA 0.075 4.198 4.120 0.004 0.000 0.245 70 V C 3.155 179.119 176.094 -0.217 0.000 1.043 70 V CA 3.084 65.288 62.300 -0.160 0.000 1.014 70 V CB -1.317 30.436 31.823 -0.115 0.000 0.645 70 V HN 0.762 nan 8.190 nan 0.000 0.447 71 G N 1.708 110.282 108.800 -0.376 0.000 2.679 71 G HA2 -0.316 3.647 3.960 0.004 0.000 0.217 71 G HA3 -0.316 3.647 3.960 0.004 0.000 0.217 71 G C 1.451 176.057 174.900 -0.491 0.000 1.267 71 G CA 1.787 46.502 45.100 -0.642 0.000 0.799 71 G HN 0.614 nan 8.290 nan 0.000 0.606 72 I N 1.270 121.499 120.570 -0.568 0.000 2.248 72 I HA -0.141 4.031 4.170 0.004 0.000 0.248 72 I C 2.731 178.815 176.117 -0.056 0.000 1.107 72 I CA 1.969 63.203 61.300 -0.111 0.000 1.373 72 I CB -1.205 36.726 38.000 -0.115 0.000 1.055 72 I HN 0.267 nan 8.210 nan 0.000 0.418 73 S N 0.968 116.594 115.700 -0.124 0.000 2.423 73 S HA -0.012 4.460 4.470 0.004 0.000 0.231 73 S C 2.037 176.630 174.600 -0.013 0.000 1.014 73 S CA 1.077 59.231 58.200 -0.078 0.000 0.965 73 S CB -1.050 62.088 63.200 -0.103 0.000 0.785 73 S HN 0.564 nan 8.310 nan 0.000 0.495 74 I N 1.855 122.423 120.570 -0.004 0.000 2.286 74 I HA -0.052 4.121 4.170 0.004 0.000 0.245 74 I C 3.049 179.220 176.117 0.089 0.000 1.104 74 I CA 0.962 62.283 61.300 0.035 0.000 1.397 74 I CB -0.609 37.410 38.000 0.031 0.000 1.072 74 I HN 0.427 nan 8.210 nan 0.000 0.417 75 A N 0.885 123.792 122.820 0.146 0.000 1.902 75 A HA -0.156 4.166 4.320 0.004 0.000 0.217 75 A C 2.552 180.308 177.584 0.286 0.000 1.181 75 A CA 1.789 53.955 52.037 0.214 0.000 0.623 75 A CB -0.791 18.388 19.000 0.300 0.000 0.818 75 A HN 0.413 nan 8.150 nan 0.000 0.443 76 A N 0.327 123.274 122.820 0.212 0.000 1.908 76 A HA -0.240 4.082 4.320 0.004 0.000 0.218 76 A C 1.822 179.561 177.584 0.257 0.000 1.181 76 A CA 1.823 53.983 52.037 0.205 0.000 0.627 76 A CB -0.918 18.102 19.000 0.033 0.000 0.818 76 A HN 0.698 nan 8.150 nan 0.000 0.445 77 N N -0.677 118.111 118.700 0.147 0.000 2.573 77 N HA -0.071 4.671 4.740 0.004 0.000 0.187 77 N C 1.143 176.713 175.510 0.100 0.000 1.107 77 N CA 0.487 53.602 53.050 0.107 0.000 0.918 77 N CB 0.082 38.604 38.487 0.058 0.000 0.966 77 N HN 0.228 nan 8.380 nan 0.000 0.448 78 K N 0.035 120.498 120.400 0.106 0.000 2.418 78 K HA 0.061 4.383 4.320 0.004 0.000 0.195 78 K C -0.334 176.185 176.600 -0.135 0.000 1.035 78 K CA 0.284 56.548 56.287 -0.038 0.000 1.003 78 K CB 0.003 32.430 32.500 -0.120 0.000 0.793 78 K HN 0.104 nan 8.250 nan 0.000 0.494 79 F N 1.238 121.191 119.950 0.004 0.000 2.396 79 F HA 0.286 4.815 4.527 0.004 0.000 0.343 79 F C 0.916 176.718 175.800 0.003 0.000 1.104 79 F CA -1.108 56.894 58.000 0.002 0.000 1.161 79 F CB 0.611 39.610 39.000 -0.001 0.000 1.146 79 F HN -0.136 nan 8.300 nan 0.000 0.522 80 A N 2.230 125.137 122.820 0.144 0.000 2.498 80 A HA 0.422 4.744 4.320 0.004 0.000 0.239 80 A C 1.276 178.923 177.584 0.105 0.000 1.068 80 A CA 0.458 52.549 52.037 0.091 0.000 0.766 80 A CB -0.667 18.368 19.000 0.060 0.000 1.003 80 A HN 1.587 nan 8.150 nan 0.000 0.497 81 G N 0.551 109.392 108.800 0.068 0.000 2.184 81 G HA2 -0.185 3.777 3.960 0.004 0.000 0.264 81 G HA3 -0.185 3.777 3.960 0.004 0.000 0.264 81 G C 0.046 174.977 174.900 0.052 0.000 0.975 81 G CA 0.403 45.535 45.100 0.052 0.000 0.642 81 G HN 0.720 nan 8.290 nan 0.000 0.536 82 I N 0.259 120.875 120.570 0.077 0.000 2.377 82 I HA 0.545 4.717 4.170 0.004 0.000 0.293 82 I C 0.518 176.670 176.117 0.060 0.000 0.987 82 I CA -0.787 60.555 61.300 0.071 0.000 1.185 82 I CB 1.633 39.693 38.000 0.100 0.000 1.341 82 I HN 0.071 nan 8.210 nan 0.000 0.455 83 R N 4.173 124.704 120.500 0.051 0.000 2.472 83 R HA 0.643 4.985 4.340 0.004 0.000 0.294 83 R C -0.672 175.667 176.300 0.064 0.000 1.243 83 R CA -0.405 55.722 56.100 0.045 0.000 1.023 83 R CB 1.907 32.219 30.300 0.020 0.000 1.157 83 R HN 0.756 nan 8.270 nan 0.000 0.530 84 A N 2.159 125.005 122.820 0.043 0.000 2.305 84 A HA 0.560 4.883 4.320 0.004 0.000 0.322 84 A C -0.685 176.899 177.584 -0.001 0.000 1.187 84 A CA -0.631 51.414 52.037 0.014 0.000 0.825 84 A CB 1.588 20.577 19.000 -0.017 0.000 1.164 84 A HN 0.429 nan 8.150 nan 0.000 0.498 85 V N 3.879 123.775 119.914 -0.031 0.000 2.448 85 V HA 0.638 4.761 4.120 0.004 0.000 0.295 85 V C -0.848 175.196 176.094 -0.084 0.000 1.025 85 V CA -0.509 61.770 62.300 -0.034 0.000 0.859 85 V CB 1.383 33.209 31.823 0.005 0.000 0.988 85 V HN 1.030 nan 8.190 nan 0.000 0.431 86 V N 8.249 128.131 119.914 -0.054 0.000 2.417 86 V HA 0.852 4.974 4.120 0.004 0.000 0.291 86 V C -0.093 175.989 176.094 -0.020 0.000 1.024 86 V CA 0.165 62.434 62.300 -0.052 0.000 0.861 86 V CB 0.994 32.777 31.823 -0.066 0.000 0.985 86 V HN 1.378 nan 8.190 nan 0.000 0.436 87 C N 3.326 122.627 119.300 0.001 0.000 3.336 87 C HA 0.853 5.316 4.460 0.004 0.000 0.339 87 C C 0.574 175.571 174.990 0.011 0.000 1.468 87 C CA 0.101 59.121 59.018 0.004 0.000 1.287 87 C CB 1.212 28.950 27.740 -0.003 0.000 1.682 87 C HN 1.076 nan 8.230 nan 0.000 0.451 88 S N -0.952 114.747 115.700 -0.002 0.000 2.952 88 S HA 0.534 5.006 4.470 0.004 0.000 0.251 88 S C -0.550 174.032 174.600 -0.030 0.000 1.021 88 S CA 0.005 58.196 58.200 -0.015 0.000 1.067 88 S CB -0.550 62.647 63.200 -0.004 0.000 1.002 88 S HN 1.165 nan 8.310 nan 0.000 0.574 89 E N -0.516 119.670 120.200 -0.023 0.000 2.407 89 E HA 0.544 4.896 4.350 0.004 0.000 0.279 89 E C -2.971 173.629 176.600 0.000 0.000 1.012 89 E CA -1.800 54.594 56.400 -0.009 0.000 0.800 89 E CB 0.026 29.741 29.700 0.025 0.000 1.276 89 E HN -0.085 nan 8.360 nan 0.000 0.452 90 P HA -0.108 nan 4.420 nan 0.000 0.217 90 P C 0.828 178.152 177.300 0.039 0.000 1.151 90 P CA 0.855 63.967 63.100 0.019 0.000 0.828 90 P CB -0.065 31.648 31.700 0.022 0.000 0.788 91 Y N 0.957 121.247 120.300 -0.016 0.000 2.081 91 Y HA -0.262 4.289 4.550 0.001 0.000 0.280 91 Y C 2.390 178.282 175.900 -0.015 0.000 1.163 91 Y CA 2.082 60.171 58.100 -0.017 0.000 1.135 91 Y CB -0.956 37.492 38.460 -0.021 0.000 0.970 91 Y HN -0.124 nan 8.280 nan 0.000 0.498 92 S N 0.074 115.763 115.700 -0.020 0.000 2.382 92 S HA -0.204 4.268 4.470 0.004 0.000 0.228 92 S C 2.234 176.780 174.600 -0.089 0.000 1.027 92 S CA 0.959 59.116 58.200 -0.071 0.000 0.991 92 S CB -0.784 62.435 63.200 0.032 0.000 0.823 92 S HN 0.644 nan 8.310 nan 0.000 0.469 93 A N 1.167 123.967 122.820 -0.033 0.000 1.877 93 A HA -0.185 4.138 4.320 0.004 0.000 0.216 93 A C 2.107 179.743 177.584 0.087 0.000 1.186 93 A CA 1.703 53.780 52.037 0.067 0.000 0.620 93 A CB -0.730 18.316 19.000 0.077 0.000 0.822 93 A HN 0.542 nan 8.150 nan 0.000 0.443 94 Q N -1.103 118.667 119.800 -0.051 0.000 2.050 94 Q HA -0.167 4.175 4.340 0.004 0.000 0.202 94 Q C 2.015 177.885 176.000 -0.216 0.000 0.980 94 Q CA 1.691 57.426 55.803 -0.112 0.000 0.840 94 Q CB -0.226 28.422 28.738 -0.150 0.000 0.898 94 Q HN 0.505 nan 8.270 nan 0.000 0.424 95 L N 0.570 121.549 121.223 -0.407 0.000 2.056 95 L HA -0.144 4.199 4.340 0.004 0.000 0.207 95 L C 2.430 179.138 176.870 -0.270 0.000 1.078 95 L CA 2.272 56.814 54.840 -0.497 0.000 0.749 95 L CB -0.746 40.884 42.059 -0.716 0.000 0.901 95 L HN 0.372 nan 8.230 nan 0.000 0.433 96 S N -1.183 114.437 115.700 -0.134 0.000 2.419 96 S HA -0.243 4.230 4.470 0.004 0.000 0.233 96 S C 2.188 176.796 174.600 0.013 0.000 1.016 96 S CA 1.119 59.309 58.200 -0.015 0.000 0.974 96 S CB -0.415 62.814 63.200 0.049 0.000 0.786 96 S HN 0.441 nan 8.310 nan 0.000 0.492 97 R N 1.981 122.478 120.500 -0.006 0.000 2.055 97 R HA 0.057 4.399 4.340 0.004 0.000 0.226 97 R C 2.653 178.953 176.300 -0.000 0.000 1.135 97 R CA 1.952 58.023 56.100 -0.048 0.000 0.959 97 R CB -0.626 29.601 30.300 -0.121 0.000 0.854 97 R HN 0.805 nan 8.270 nan 0.000 0.431 98 Q N -1.964 117.832 119.800 -0.006 0.000 2.311 98 Q HA -0.070 4.272 4.340 0.004 0.000 0.203 98 Q C 1.198 177.329 176.000 0.217 0.000 0.954 98 Q CA 1.394 57.251 55.803 0.091 0.000 0.885 98 Q CB 0.013 28.748 28.738 -0.006 0.000 0.963 98 Q HN 0.594 nan 8.270 nan 0.000 0.471 99 H N -0.326 118.675 119.070 -0.115 0.000 2.681 99 H HA 0.222 4.779 4.556 0.002 0.000 0.268 99 H C 0.709 176.013 175.328 -0.039 0.000 0.967 99 H CA 0.079 55.938 56.048 -0.315 0.000 1.233 99 H CB 0.785 30.340 29.762 -0.344 0.000 1.445 99 H HN 0.260 nan 8.280 nan 0.000 0.494 100 N N 0.853 119.600 118.700 0.078 0.000 2.200 100 N HA -0.029 4.713 4.740 0.004 0.000 0.224 100 N C -0.360 175.010 175.510 -0.234 0.000 1.179 100 N CA 0.214 53.248 53.050 -0.027 0.000 0.877 100 N CB 0.784 39.281 38.487 0.017 0.000 1.072 100 N HN 0.178 nan 8.380 nan 0.000 0.519 101 D N 1.404 121.558 120.400 -0.409 0.000 2.706 101 D HA -0.181 4.461 4.640 0.004 0.000 0.230 101 D C -0.457 175.700 176.300 -0.238 0.000 1.184 101 D CA 0.815 54.484 54.000 -0.552 0.000 0.628 101 D CB -1.222 38.854 40.800 -1.206 0.000 1.019 101 D HN 0.069 nan 8.370 nan 0.000 0.415 102 T N 0.461 114.971 114.554 -0.075 0.000 2.902 102 T HA 0.130 4.482 4.350 0.004 0.000 0.301 102 T C 1.353 176.147 174.700 0.157 0.000 1.012 102 T CA 0.285 62.439 62.100 0.090 0.000 1.151 102 T CB 0.251 69.261 68.868 0.238 0.000 0.946 102 T HN 0.406 nan 8.240 nan 0.000 0.542 103 N N 3.454 122.275 118.700 0.201 0.000 2.187 103 N HA 0.173 4.916 4.740 0.004 0.000 0.212 103 N C -0.787 175.006 175.510 0.471 0.000 1.152 103 N CA -0.188 53.014 53.050 0.252 0.000 0.872 103 N CB 0.484 39.023 38.487 0.086 0.000 1.025 103 N HN 0.307 nan 8.380 nan 0.000 0.514 104 V N 1.093 121.272 119.914 0.441 0.000 2.733 104 V HA 0.408 4.530 4.120 0.004 0.000 0.306 104 V C -1.019 174.921 176.094 -0.258 0.000 1.084 104 V CA -0.865 61.496 62.300 0.103 0.000 0.905 104 V CB 2.744 34.567 31.823 -0.001 0.000 1.010 104 V HN 0.186 nan 8.190 nan 0.000 0.424 105 L N 3.894 124.634 121.223 -0.804 0.000 2.346 105 L HA 0.977 5.319 4.340 0.004 0.000 0.276 105 L C -0.306 176.273 176.870 -0.485 0.000 1.006 105 L CA -0.301 53.972 54.840 -0.946 0.000 0.817 105 L CB 1.840 42.829 42.059 -1.783 0.000 1.272 105 L HN 0.875 nan 8.230 nan 0.000 0.421 106 A N 4.028 126.676 122.820 -0.286 0.000 2.515 106 A HA 0.923 5.246 4.320 0.004 0.000 0.296 106 A C -1.497 176.056 177.584 -0.051 0.000 1.094 106 A CA -0.422 51.443 52.037 -0.286 0.000 0.718 106 A CB 1.804 20.643 19.000 -0.268 0.000 1.307 106 A HN 0.685 nan 8.150 nan 0.000 0.408 107 F N -1.474 118.353 119.950 -0.205 0.000 2.770 107 F HA 0.713 5.243 4.527 0.004 0.000 0.313 107 F C -0.039 175.673 175.800 -0.147 0.000 1.154 107 F CA -0.657 57.248 58.000 -0.158 0.000 0.923 107 F CB 0.865 39.782 39.000 -0.138 0.000 1.301 107 F HN 0.899 nan 8.300 nan 0.000 0.449 108 G N 0.042 108.872 108.800 0.050 0.000 2.343 108 G HA2 0.449 4.411 3.960 0.004 0.000 0.319 108 G HA3 0.449 4.411 3.960 0.004 0.000 0.319 108 G C 0.399 175.314 174.900 0.025 0.000 1.126 108 G CA -0.237 44.837 45.100 -0.044 0.000 0.889 108 G HN 1.164 nan 8.290 nan 0.000 0.457 109 S N 2.100 117.776 115.700 -0.040 0.000 2.474 109 S HA -0.046 4.426 4.470 0.004 0.000 0.235 109 S C 1.682 176.273 174.600 -0.015 0.000 0.997 109 S CA 0.360 58.554 58.200 -0.009 0.000 0.949 109 S CB 0.058 63.225 63.200 -0.056 0.000 0.766 109 S HN 0.404 nan 8.310 nan 0.000 0.517 110 R N 0.264 120.745 120.500 -0.031 0.000 2.362 110 R HA 0.428 4.770 4.340 0.004 0.000 0.227 110 R C 1.258 177.547 176.300 -0.018 0.000 0.905 110 R CA 0.182 56.265 56.100 -0.028 0.000 1.067 110 R CB -0.330 29.945 30.300 -0.041 0.000 1.078 110 R HN 0.462 nan 8.270 nan 0.000 0.516 111 V N -0.893 119.016 119.914 -0.008 0.000 3.151 111 V HA 0.217 4.339 4.120 0.004 0.000 0.241 111 V C 0.645 176.740 176.094 0.003 0.000 1.173 111 V CA 0.318 62.616 62.300 -0.004 0.000 1.154 111 V CB 0.935 32.756 31.823 -0.002 0.000 0.898 111 V HN -0.135 nan 8.190 nan 0.000 0.473 112 V N 0.130 120.056 119.914 0.020 0.000 2.769 112 V HA 0.842 4.965 4.120 0.004 0.000 0.312 112 V C 0.380 176.474 176.094 -0.001 0.000 1.061 112 V CA -0.160 62.142 62.300 0.003 0.000 0.931 112 V CB 1.620 33.441 31.823 -0.002 0.000 1.010 112 V HN 0.345 nan 8.190 nan 0.000 0.433 113 G N 2.772 111.555 108.800 -0.027 0.000 2.562 113 G HA2 0.367 4.330 3.960 0.004 0.000 0.275 113 G HA3 0.367 4.330 3.960 0.004 0.000 0.275 113 G C 0.558 175.431 174.900 -0.046 0.000 1.196 113 G CA -0.094 44.988 45.100 -0.030 0.000 0.908 113 G HN 0.837 nan 8.290 nan 0.000 0.524 114 L N -0.319 120.879 121.223 -0.043 0.000 2.042 114 L HA -0.071 4.272 4.340 0.004 0.000 0.210 114 L C 2.498 179.302 176.870 -0.110 0.000 1.076 114 L CA 2.060 56.864 54.840 -0.059 0.000 0.749 114 L CB -0.330 41.700 42.059 -0.048 0.000 0.893 114 L HN 0.533 nan 8.230 nan 0.000 0.432 115 E N -0.449 119.688 120.200 -0.104 0.000 2.107 115 E HA -0.173 4.179 4.350 0.004 0.000 0.191 115 E C 2.329 178.844 176.600 -0.141 0.000 0.982 115 E CA 1.097 57.422 56.400 -0.126 0.000 0.809 115 E CB -0.424 29.222 29.700 -0.090 0.000 0.756 115 E HN 0.548 nan 8.360 nan 0.000 0.459 116 L N 0.436 121.584 121.223 -0.126 0.000 2.056 116 L HA -0.125 4.217 4.340 0.004 0.000 0.207 116 L C 2.286 179.023 176.870 -0.221 0.000 1.078 116 L CA 1.177 55.935 54.840 -0.136 0.000 0.749 116 L CB -0.293 41.703 42.059 -0.106 0.000 0.901 116 L HN 0.057 nan 8.230 nan 0.000 0.433 117 A N 0.101 122.753 122.820 -0.281 0.000 1.883 117 A HA -0.266 4.057 4.320 0.004 0.000 0.217 117 A C 2.232 179.550 177.584 -0.443 0.000 1.186 117 A CA 1.917 53.630 52.037 -0.540 0.000 0.624 117 A CB -0.430 18.297 19.000 -0.455 0.000 0.822 117 A HN 0.380 nan 8.150 nan 0.000 0.444 118 K N -1.227 118.988 120.400 -0.308 0.000 2.044 118 K HA -0.199 4.123 4.320 0.004 0.000 0.210 118 K C 2.181 178.666 176.600 -0.191 0.000 1.049 118 K CA 1.876 57.957 56.287 -0.344 0.000 0.927 118 K CB -0.305 31.868 32.500 -0.544 0.000 0.713 118 K HN 0.626 nan 8.250 nan 0.000 0.443 119 M N 0.950 120.452 119.600 -0.164 0.000 2.086 119 M HA -0.184 4.299 4.480 0.004 0.000 0.261 119 M C 1.972 178.234 176.300 -0.064 0.000 1.067 119 M CA 1.610 56.861 55.300 -0.081 0.000 1.116 119 M CB -0.072 32.483 32.600 -0.076 0.000 1.348 119 M HN 0.103 nan 8.290 nan 0.000 0.407 120 I N -0.157 120.326 120.570 -0.144 0.000 2.163 120 I HA -0.278 3.894 4.170 0.004 0.000 0.243 120 I C 2.454 178.537 176.117 -0.055 0.000 1.085 120 I CA 1.704 62.918 61.300 -0.144 0.000 1.347 120 I CB -0.650 37.160 38.000 -0.317 0.000 1.044 120 I HN 0.406 nan 8.210 nan 0.000 0.408 121 V N -0.958 118.910 119.914 -0.076 0.000 2.515 121 V HA -0.231 3.892 4.120 0.004 0.000 0.250 121 V C 1.923 178.141 176.094 0.207 0.000 1.058 121 V CA 2.026 64.399 62.300 0.121 0.000 1.064 121 V CB -0.640 31.284 31.823 0.168 0.000 0.675 121 V HN 0.295 nan 8.190 nan 0.000 0.461 122 D N 1.390 121.884 120.400 0.157 0.000 2.144 122 D HA -0.077 4.566 4.640 0.004 0.000 0.199 122 D C 2.279 178.646 176.300 0.112 0.000 0.984 122 D CA 2.000 56.091 54.000 0.151 0.000 0.834 122 D CB -0.366 40.511 40.800 0.129 0.000 0.955 122 D HN 0.630 nan 8.370 nan 0.000 0.465 123 A N -0.393 122.487 122.820 0.099 0.000 1.968 123 A HA -0.122 4.200 4.320 0.004 0.000 0.217 123 A C 2.090 179.747 177.584 0.121 0.000 1.169 123 A CA 0.951 53.035 52.037 0.080 0.000 0.638 123 A CB -0.894 18.137 19.000 0.052 0.000 0.812 123 A HN 0.352 nan 8.150 nan 0.000 0.446 124 W N 0.482 121.769 121.300 -0.022 0.000 2.441 124 W HA -0.010 4.653 4.660 0.004 0.000 0.302 124 W C 1.794 178.312 176.519 -0.001 0.000 1.191 124 W CA 1.506 58.842 57.345 -0.016 0.000 1.327 124 W CB -0.342 29.119 29.460 0.001 0.000 1.128 124 W HN 0.216 nan 8.180 nan 0.000 0.522 125 L N 0.091 121.398 121.223 0.139 0.000 2.012 125 L HA -0.125 4.217 4.340 0.004 0.000 0.210 125 L C 2.504 179.316 176.870 -0.098 0.000 1.073 125 L CA 1.670 56.493 54.840 -0.028 0.000 0.748 125 L CB -1.465 40.651 42.059 0.095 0.000 0.891 125 L HN 0.217 nan 8.230 nan 0.000 0.431 126 G N -0.724 108.056 108.800 -0.034 0.000 2.650 126 G HA2 0.169 4.131 3.960 0.004 0.000 0.214 126 G HA3 0.169 4.131 3.960 0.004 0.000 0.214 126 G C 0.664 175.527 174.900 -0.062 0.000 1.136 126 G CA 0.407 45.484 45.100 -0.040 0.000 0.789 126 G HN 0.375 nan 8.290 nan 0.000 0.536 127 A N -0.220 122.545 122.820 -0.092 0.000 2.322 127 A HA 0.675 4.997 4.320 0.004 0.000 0.269 127 A C -0.014 177.505 177.584 -0.108 0.000 1.094 127 A CA -0.237 51.745 52.037 -0.091 0.000 0.807 127 A CB 0.537 19.480 19.000 -0.094 0.000 1.047 127 A HN 0.359 nan 8.150 nan 0.000 0.487 128 Q N -0.076 119.690 119.800 -0.056 0.000 2.377 128 Q HA 0.303 4.645 4.340 0.004 0.000 0.271 128 Q C -1.567 174.463 176.000 0.051 0.000 1.077 128 Q CA -0.772 55.018 55.803 -0.021 0.000 0.820 128 Q CB 2.302 31.030 28.738 -0.017 0.000 1.347 128 Q HN 0.711 nan 8.270 nan 0.000 0.444 129 Y N 2.086 122.343 120.300 -0.071 0.000 2.569 129 Y HA -0.034 4.521 4.550 0.007 0.000 0.332 129 Y C 0.530 176.426 175.900 -0.007 0.000 1.120 129 Y CA 0.395 58.470 58.100 -0.043 0.000 1.416 129 Y CB 0.508 38.945 38.460 -0.038 0.000 1.210 129 Y HN 0.699 nan 8.280 nan 0.000 0.528 130 E N 4.482 124.561 120.200 -0.201 0.000 2.481 130 E HA 0.109 4.461 4.350 0.004 0.000 0.195 130 E C 1.584 177.911 176.600 -0.456 0.000 1.047 130 E CA 0.385 56.644 56.400 -0.234 0.000 0.867 130 E CB -0.056 29.632 29.700 -0.021 0.000 0.858 130 E HN 1.091 nan 8.360 nan 0.000 0.513 131 G N 1.462 109.510 108.800 -1.253 0.000 2.627 131 G HA2 -0.350 3.612 3.960 0.004 0.000 0.312 131 G HA3 -0.350 3.612 3.960 0.004 0.000 0.312 131 G C 0.795 175.542 174.900 -0.256 0.000 1.299 131 G CA 0.303 44.837 45.100 -0.943 0.000 0.989 131 G HN 0.793 nan 8.290 nan 0.000 0.547 132 G N -0.528 108.171 108.800 -0.169 0.000 2.556 132 G HA2 -0.173 3.790 3.960 0.004 0.000 0.283 132 G HA3 -0.173 3.790 3.960 0.004 0.000 0.283 132 G C 1.298 176.119 174.900 -0.131 0.000 1.177 132 G CA 2.519 47.546 45.100 -0.123 0.000 0.978 132 G HN 2.150 nan 8.290 nan 0.000 0.554 133 R N 0.701 121.057 120.500 -0.240 0.000 2.241 133 R HA -0.019 4.323 4.340 0.004 0.000 0.224 133 R C 2.009 178.164 176.300 -0.241 0.000 1.101 133 R CA 2.287 58.233 56.100 -0.257 0.000 0.995 133 R CB -0.593 29.511 30.300 -0.328 0.000 0.870 133 R HN 0.789 nan 8.270 nan 0.000 0.463 134 H N 0.951 119.995 119.070 -0.042 0.000 2.462 134 H HA 0.032 4.590 4.556 0.002 0.000 0.292 134 H C 1.812 177.226 175.328 0.143 0.000 1.049 134 H CA 1.370 57.442 56.048 0.040 0.000 1.334 134 H CB 0.115 29.920 29.762 0.071 0.000 1.404 134 H HN 0.387 nan 8.280 nan 0.000 0.544 135 Q N 0.466 120.401 119.800 0.225 0.000 2.297 135 Q HA -0.236 4.106 4.340 0.004 0.000 0.208 135 Q C 1.973 178.050 176.000 0.129 0.000 0.981 135 Q CA 1.307 57.246 55.803 0.226 0.000 0.876 135 Q CB -0.010 28.813 28.738 0.142 0.000 0.921 135 Q HN 0.610 nan 8.270 nan 0.000 0.446 136 Q N 0.627 120.476 119.800 0.081 0.000 2.049 136 Q HA -0.134 4.209 4.340 0.004 0.000 0.198 136 Q C 1.852 177.888 176.000 0.059 0.000 0.971 136 Q CA 0.868 56.701 55.803 0.050 0.000 0.833 136 Q CB 0.232 28.980 28.738 0.018 0.000 0.896 136 Q HN 0.119 nan 8.270 nan 0.000 0.434 137 R N -0.444 120.102 120.500 0.077 0.000 2.091 137 R HA -0.117 4.226 4.340 0.004 0.000 0.238 137 R C 2.155 178.499 176.300 0.075 0.000 1.136 137 R CA 1.382 57.530 56.100 0.079 0.000 0.959 137 R CB -0.814 29.554 30.300 0.113 0.000 0.856 137 R HN 0.167 nan 8.270 nan 0.000 0.437 138 V N 0.639 120.608 119.914 0.092 0.000 2.358 138 V HA -0.195 3.927 4.120 0.004 0.000 0.246 138 V C 2.683 178.802 176.094 0.042 0.000 1.047 138 V CA 2.300 64.632 62.300 0.054 0.000 1.035 138 V CB -0.959 30.889 31.823 0.041 0.000 0.658 138 V HN 0.594 nan 8.190 nan 0.000 0.452 139 E N 0.366 120.598 120.200 0.053 0.000 2.118 139 E HA -0.222 4.130 4.350 0.004 0.000 0.195 139 E C 2.213 178.832 176.600 0.032 0.000 0.992 139 E CA 1.756 58.180 56.400 0.040 0.000 0.804 139 E CB -0.872 28.854 29.700 0.042 0.000 0.741 139 E HN 0.710 nan 8.360 nan 0.000 0.458 140 A N 0.412 123.252 122.820 0.034 0.000 1.972 140 A HA 0.004 4.326 4.320 0.004 0.000 0.219 140 A C 2.329 179.929 177.584 0.026 0.000 1.169 140 A CA 1.494 53.548 52.037 0.028 0.000 0.635 140 A CB -0.258 18.760 19.000 0.030 0.000 0.810 140 A HN 0.478 nan 8.150 nan 0.000 0.446 141 I N 0.715 121.302 120.570 0.028 0.000 2.163 141 I HA -0.180 3.993 4.170 0.004 0.000 0.240 141 I C 2.753 178.882 176.117 0.021 0.000 1.081 141 I CA 2.233 63.547 61.300 0.024 0.000 1.353 141 I CB -1.952 36.062 38.000 0.023 0.000 1.054 141 I HN 0.530 nan 8.210 nan 0.000 0.407 142 T N -0.616 113.950 114.554 0.020 0.000 3.051 142 T HA 0.058 4.411 4.350 0.004 0.000 0.269 142 T C 1.839 176.550 174.700 0.018 0.000 1.127 142 T CA 0.909 63.020 62.100 0.020 0.000 1.107 142 T CB -0.279 68.601 68.868 0.019 0.000 0.898 142 T HN 0.297 nan 8.240 nan 0.000 0.517 143 A N 1.607 124.438 122.820 0.018 0.000 1.975 143 A HA 0.231 4.553 4.320 0.004 0.000 0.215 143 A C 2.276 179.867 177.584 0.013 0.000 1.170 143 A CA 0.509 52.556 52.037 0.015 0.000 0.656 143 A CB -0.412 18.597 19.000 0.016 0.000 0.821 143 A HN 0.454 nan 8.150 nan 0.000 0.449 144 I N 1.278 121.856 120.570 0.013 0.000 2.127 144 I HA -0.268 3.904 4.170 0.004 0.000 0.241 144 I C 2.449 178.570 176.117 0.007 0.000 1.075 144 I CA 2.103 63.410 61.300 0.011 0.000 1.334 144 I CB -1.701 36.307 38.000 0.012 0.000 1.040 144 I HN 0.634 nan 8.210 nan 0.000 0.405 145 E N 2.013 122.217 120.200 0.008 0.000 2.284 145 E HA -0.201 4.151 4.350 0.004 0.000 0.200 145 E C 1.358 177.959 176.600 0.001 0.000 1.008 145 E CA 1.330 57.732 56.400 0.003 0.000 0.829 145 E CB -1.069 28.636 29.700 0.008 0.000 0.744 145 E HN 0.628 nan 8.360 nan 0.000 0.491 146 Q N 0.000 119.803 119.800 0.004 0.000 2.315 146 Q HA 0.000 4.342 4.340 0.004 0.000 0.214 146 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 146 Q CB 0.000 28.742 28.738 0.006 0.000 1.108 146 Q HN 0.000 nan 8.270 nan 0.000 0.481