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 3k7o_1_B DATA FIRST_RESID 3 DATA SEQUENCE RRVAIGTDHP AFAIHENLIL YVKEAGDEFV PVYCGPKTAE SVDYPDFASR DATA SEQUENCE VAEMVARKEV EFGVLACGSG IGMSIAANKV PGVRAALCHD HYTAAMSRIH DATA SEQUENCE NDANIVCVGE RTTGVEVIRE IIITFLQTPF SGEERHVRRI EKIRAIEASH 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.419 176.300 0.199 0.000 0.893 3 R CA 0.000 56.126 56.100 0.042 0.000 0.921 3 R CB 0.000 30.270 30.300 -0.050 0.000 0.687 4 R N 1.249 121.849 120.500 0.166 0.000 2.410 4 R HA 0.519 4.864 4.340 0.008 0.000 0.288 4 R C -0.288 176.170 176.300 0.264 0.000 1.051 4 R CA -0.532 55.678 56.100 0.183 0.000 1.021 4 R CB 1.508 31.874 30.300 0.109 0.000 1.032 4 R HN 0.112 nan 8.270 nan 0.000 0.481 5 V N 2.354 122.425 119.914 0.261 0.000 2.419 5 V HA 0.342 4.467 4.120 0.008 0.000 0.287 5 V C -0.225 175.989 176.094 0.201 0.000 1.017 5 V CA -0.984 61.486 62.300 0.282 0.000 0.844 5 V CB 1.537 33.537 31.823 0.295 0.000 1.011 5 V HN 0.928 nan 8.190 nan 0.000 0.429 6 A N 6.493 129.419 122.820 0.176 0.000 2.366 6 A HA 0.816 5.141 4.320 0.008 0.000 0.272 6 A C -0.389 177.277 177.584 0.137 0.000 1.135 6 A CA -0.099 52.021 52.037 0.138 0.000 0.804 6 A CB 0.158 19.221 19.000 0.105 0.000 1.064 6 A HN 0.786 nan 8.150 nan 0.000 0.499 7 I N 1.986 122.645 120.570 0.148 0.000 2.433 7 I HA 0.608 4.782 4.170 0.008 0.000 0.292 7 I C 0.647 176.832 176.117 0.114 0.000 1.001 7 I CA -0.301 61.103 61.300 0.174 0.000 1.119 7 I CB 2.343 40.520 38.000 0.294 0.000 1.289 7 I HN 0.711 nan 8.210 nan 0.000 0.438 8 G N 2.795 111.659 108.800 0.107 0.000 2.612 8 G HA2 0.761 4.726 3.960 0.008 0.000 0.298 8 G HA3 0.761 4.726 3.960 0.008 0.000 0.298 8 G C -0.924 174.018 174.900 0.071 0.000 1.336 8 G CA -0.434 44.705 45.100 0.065 0.000 0.953 8 G HN 0.605 nan 8.290 nan 0.000 0.482 9 T N -1.633 112.899 114.554 -0.036 0.000 2.812 9 T HA 0.718 5.073 4.350 0.008 0.000 0.294 9 T C -0.709 173.894 174.700 -0.163 0.000 1.159 9 T CA -0.556 61.532 62.100 -0.020 0.000 1.008 9 T CB 2.217 71.129 68.868 0.074 0.000 1.289 9 T HN 0.633 nan 8.240 nan 0.000 0.514 10 D N -0.760 119.616 120.400 -0.040 0.000 2.530 10 D HA 0.226 4.870 4.640 0.008 0.000 0.282 10 D C 1.562 177.871 176.300 0.015 0.000 1.204 10 D CA -0.325 53.675 54.000 -0.000 0.000 1.093 10 D CB -0.209 40.653 40.800 0.103 0.000 1.154 10 D HN 0.792 nan 8.370 nan 0.000 0.593 11 H N -1.616 117.444 119.070 -0.015 0.000 2.299 11 H HA 0.034 4.594 4.556 0.006 0.000 0.302 11 H C -1.200 174.185 175.328 0.094 0.000 1.078 11 H CA 1.230 57.279 56.048 0.001 0.000 1.323 11 H CB -2.519 27.229 29.762 -0.023 0.000 1.381 11 H HN 0.263 nan 8.280 nan 0.000 0.498 12 P HA -0.029 nan 4.420 nan 0.000 0.215 12 P C 1.663 178.980 177.300 0.028 0.000 1.157 12 P CA 2.240 65.312 63.100 -0.047 0.000 0.868 12 P CB -0.295 31.323 31.700 -0.136 0.000 0.788 13 A N -1.382 121.442 122.820 0.007 0.000 2.168 13 A HA -0.122 4.203 4.320 0.008 0.000 0.215 13 A C 1.886 179.522 177.584 0.086 0.000 1.152 13 A CA 0.510 52.564 52.037 0.029 0.000 0.716 13 A CB -1.828 17.177 19.000 0.009 0.000 0.794 13 A HN 0.172 nan 8.150 nan 0.000 0.465 14 F N 1.265 121.210 119.950 -0.008 0.000 2.250 14 F HA -0.121 4.407 4.527 0.001 0.000 0.301 14 F C 2.235 178.100 175.800 0.108 0.000 1.077 14 F CA 0.931 58.940 58.000 0.016 0.000 1.348 14 F CB -0.325 38.647 39.000 -0.047 0.000 1.040 14 F HN 0.256 nan 8.300 nan 0.000 0.509 15 A N 1.230 124.012 122.820 -0.062 0.000 1.986 15 A HA -0.166 4.159 4.320 0.008 0.000 0.220 15 A C 2.023 179.489 177.584 -0.197 0.000 1.171 15 A CA 1.930 53.881 52.037 -0.144 0.000 0.640 15 A CB -1.379 17.607 19.000 -0.024 0.000 0.811 15 A HN 0.713 nan 8.150 nan 0.000 0.451 16 I N -3.605 116.877 120.570 -0.148 0.000 3.927 16 I HA 0.186 4.361 4.170 0.008 0.000 0.332 16 I C 1.619 177.589 176.117 -0.245 0.000 1.485 16 I CA 0.248 61.438 61.300 -0.183 0.000 1.131 16 I CB -0.333 37.611 38.000 -0.094 0.000 1.092 16 I HN 0.423 nan 8.210 nan 0.000 0.410 17 H N 1.526 120.381 119.070 -0.359 0.000 2.421 17 H HA -0.083 4.475 4.556 0.005 0.000 0.298 17 H C 1.130 176.191 175.328 -0.445 0.000 1.087 17 H CA 1.830 57.653 56.048 -0.376 0.000 1.330 17 H CB -0.294 29.186 29.762 -0.470 0.000 1.388 17 H HN 0.575 nan 8.280 nan 0.000 0.526 18 E N 0.745 120.274 120.200 -1.118 0.000 2.152 18 E HA -0.085 4.270 4.350 0.008 0.000 0.192 18 E C 2.077 178.334 176.600 -0.572 0.000 0.983 18 E CA 0.376 56.287 56.400 -0.815 0.000 0.818 18 E CB 0.064 29.331 29.700 -0.723 0.000 0.758 18 E HN 0.628 nan 8.360 nan 0.000 0.467 19 N N 0.927 119.282 118.700 -0.576 0.000 2.084 19 N HA -0.154 4.590 4.740 0.008 0.000 0.190 19 N C 2.055 176.901 175.510 -1.107 0.000 1.030 19 N CA 0.986 53.543 53.050 -0.820 0.000 0.849 19 N CB -0.149 37.971 38.487 -0.612 0.000 1.012 19 N HN 0.142 nan 8.380 nan 0.000 0.423 20 L N 1.084 121.953 121.223 -0.590 0.000 2.046 20 L HA -0.124 4.221 4.340 0.008 0.000 0.208 20 L C 2.335 179.077 176.870 -0.215 0.000 1.077 20 L CA 0.871 55.531 54.840 -0.301 0.000 0.747 20 L CB -0.459 41.544 42.059 -0.094 0.000 0.896 20 L HN 0.129 nan 8.230 nan 0.000 0.432 21 I N -0.329 120.097 120.570 -0.240 0.000 2.179 21 I HA -0.313 3.862 4.170 0.008 0.000 0.242 21 I C 2.518 178.556 176.117 -0.131 0.000 1.088 21 I CA 1.149 62.364 61.300 -0.142 0.000 1.357 21 I CB -0.216 37.676 38.000 -0.181 0.000 1.051 21 I HN 0.210 nan 8.210 nan 0.000 0.409 22 L N 0.120 121.199 121.223 -0.240 0.000 2.046 22 L HA -0.238 4.107 4.340 0.008 0.000 0.208 22 L C 2.399 179.264 176.870 -0.009 0.000 1.077 22 L CA 2.002 56.748 54.840 -0.157 0.000 0.747 22 L CB -0.808 41.111 42.059 -0.233 0.000 0.896 22 L HN 0.151 nan 8.230 nan 0.000 0.432 23 Y N -1.002 119.265 120.300 -0.055 0.000 2.224 23 Y HA -0.121 4.434 4.550 0.009 0.000 0.289 23 Y C 2.647 178.511 175.900 -0.060 0.000 1.146 23 Y CA 0.909 58.975 58.100 -0.056 0.000 1.182 23 Y CB -1.506 36.913 38.460 -0.068 0.000 0.983 23 Y HN 0.009 nan 8.280 nan 0.000 0.524 24 V N 0.346 120.311 119.914 0.085 0.000 2.343 24 V HA -0.307 3.817 4.120 0.008 0.000 0.247 24 V C 2.229 178.374 176.094 0.084 0.000 1.051 24 V CA 2.008 64.329 62.300 0.036 0.000 1.036 24 V CB -0.564 31.296 31.823 0.062 0.000 0.654 24 V HN 0.347 nan 8.190 nan 0.000 0.451 25 K N -0.171 120.286 120.400 0.094 0.000 2.057 25 K HA -0.176 4.148 4.320 0.008 0.000 0.207 25 K C 2.081 178.752 176.600 0.117 0.000 1.049 25 K CA 1.555 57.911 56.287 0.114 0.000 0.931 25 K CB -0.229 32.313 32.500 0.070 0.000 0.714 25 K HN 0.553 nan 8.250 nan 0.000 0.440 26 E N 0.513 120.770 120.200 0.096 0.000 2.267 26 E HA -0.180 4.174 4.350 0.008 0.000 0.197 26 E C 1.833 178.477 176.600 0.073 0.000 0.998 26 E CA 0.846 57.295 56.400 0.082 0.000 0.830 26 E CB -0.094 29.657 29.700 0.085 0.000 0.751 26 E HN 0.332 nan 8.360 nan 0.000 0.491 27 A N 1.090 123.944 122.820 0.056 0.000 2.119 27 A HA 0.169 4.494 4.320 0.008 0.000 0.217 27 A C 1.082 178.823 177.584 0.262 0.000 1.153 27 A CA 1.140 53.185 52.037 0.013 0.000 0.692 27 A CB 0.097 18.890 19.000 -0.345 0.000 0.799 27 A HN 0.291 nan 8.150 nan 0.000 0.458 28 G N -1.844 107.157 108.800 0.335 0.000 2.352 28 G HA2 0.257 4.222 3.960 0.008 0.000 0.303 28 G HA3 0.257 4.222 3.960 0.008 0.000 0.303 28 G C -0.532 174.503 174.900 0.224 0.000 1.593 28 G CA 0.033 45.313 45.100 0.301 0.000 0.963 28 G HN -0.104 nan 8.290 nan 0.000 0.685 29 D N 0.314 120.773 120.400 0.099 0.000 2.149 29 D HA -0.118 4.527 4.640 0.008 0.000 0.198 29 D C 2.420 178.726 176.300 0.010 0.000 0.990 29 D CA 1.563 55.596 54.000 0.053 0.000 0.839 29 D CB 0.163 40.978 40.800 0.025 0.000 0.948 29 D HN 0.724 nan 8.370 nan 0.000 0.460 30 E N 0.543 120.689 120.200 -0.090 0.000 2.268 30 E HA -0.176 4.178 4.350 0.008 0.000 0.195 30 E C 0.133 176.582 176.600 -0.252 0.000 0.995 30 E CA 0.272 56.541 56.400 -0.219 0.000 0.836 30 E CB -0.521 28.962 29.700 -0.363 0.000 0.763 30 E HN 0.190 nan 8.360 nan 0.000 0.491 31 F N 1.485 121.477 119.950 0.071 0.000 2.444 31 F HA 0.229 4.761 4.527 0.008 0.000 0.360 31 F C 0.115 175.963 175.800 0.081 0.000 1.106 31 F CA -0.627 57.428 58.000 0.091 0.000 1.170 31 F CB 1.416 40.467 39.000 0.084 0.000 1.113 31 F HN -0.306 nan 8.300 nan 0.000 0.521 32 V N 6.365 126.430 119.914 0.252 0.000 2.326 32 V HA 0.328 4.453 4.120 0.008 0.000 0.281 32 V C -2.124 174.077 176.094 0.178 0.000 1.015 32 V CA -1.972 60.429 62.300 0.168 0.000 0.823 32 V CB 1.334 33.224 31.823 0.110 0.000 1.009 32 V HN 0.478 nan 8.190 nan 0.000 0.436 33 P HA 0.235 nan 4.420 nan 0.000 0.276 33 P C -0.759 176.630 177.300 0.149 0.000 1.230 33 P CA -0.089 63.101 63.100 0.150 0.000 0.776 33 P CB 1.561 33.330 31.700 0.115 0.000 0.888 34 V N 5.045 125.057 119.914 0.164 0.000 2.325 34 V HA 0.135 4.260 4.120 0.008 0.000 0.280 34 V C -0.380 175.831 176.094 0.196 0.000 1.016 34 V CA -0.762 61.632 62.300 0.156 0.000 0.818 34 V CB 0.461 32.356 31.823 0.119 0.000 1.019 34 V HN 0.440 nan 8.190 nan 0.000 0.434 35 Y N 4.193 124.549 120.300 0.093 0.000 2.436 35 Y HA 0.267 4.822 4.550 0.009 0.000 0.336 35 Y C 0.808 176.777 175.900 0.116 0.000 1.049 35 Y CA -0.342 57.824 58.100 0.109 0.000 1.294 35 Y CB 1.022 39.560 38.460 0.130 0.000 1.179 35 Y HN 0.655 nan 8.280 nan 0.000 0.520 36 C N 5.025 124.040 119.300 -0.475 0.000 3.255 36 C HA 0.424 4.888 4.460 0.008 0.000 0.282 36 C C 1.336 176.112 174.990 -0.357 0.000 1.441 36 C CA -0.091 58.741 59.018 -0.311 0.000 1.785 36 C CB -0.821 26.885 27.740 -0.057 0.000 2.583 36 C HN 1.100 nan 8.230 nan 0.000 0.615 37 G N 1.769 109.898 108.800 -1.117 0.000 2.508 37 G HA2 0.488 4.452 3.960 0.008 0.000 0.278 37 G HA3 0.488 4.452 3.960 0.008 0.000 0.278 37 G C -2.768 171.830 174.900 -0.504 0.000 1.389 37 G CA -0.556 44.104 45.100 -0.733 0.000 1.050 37 G HN 0.112 nan 8.290 nan 0.000 0.522 38 P HA 0.232 nan 4.420 nan 0.000 0.271 38 P C 0.206 177.441 177.300 -0.110 0.000 1.216 38 P CA -0.158 62.759 63.100 -0.304 0.000 0.776 38 P CB 1.125 32.551 31.700 -0.456 0.000 0.881 39 K N 0.154 120.501 120.400 -0.088 0.000 2.365 39 K HA 0.056 4.381 4.320 0.008 0.000 0.197 39 K C 0.876 177.311 176.600 -0.276 0.000 1.042 39 K CA 0.920 57.191 56.287 -0.025 0.000 0.987 39 K CB 0.022 32.545 32.500 0.038 0.000 0.779 39 K HN 0.637 nan 8.250 nan 0.000 0.484 40 T N -4.001 110.209 114.554 -0.573 0.000 2.858 40 T HA 0.502 4.857 4.350 0.008 0.000 0.285 40 T C 0.660 174.649 174.700 -1.185 0.000 1.052 40 T CA -0.772 60.899 62.100 -0.714 0.000 1.009 40 T CB 1.789 70.478 68.868 -0.299 0.000 1.241 40 T HN -0.089 nan 8.240 nan 0.000 0.542 41 A N -0.242 122.164 122.820 -0.691 0.000 2.251 41 A HA 0.281 4.605 4.320 0.008 0.000 0.209 41 A C 0.844 178.343 177.584 -0.143 0.000 1.187 41 A CA 0.044 51.883 52.037 -0.330 0.000 0.823 41 A CB -1.106 17.916 19.000 0.036 0.000 0.846 41 A HN 0.911 nan 8.150 nan 0.000 0.486 42 E N 0.307 120.391 120.200 -0.193 0.000 2.418 42 E HA 0.292 4.647 4.350 0.008 0.000 0.261 42 E C -0.403 176.064 176.600 -0.222 0.000 1.070 42 E CA -0.130 56.181 56.400 -0.148 0.000 0.931 42 E CB 0.320 29.940 29.700 -0.133 0.000 0.954 42 E HN 0.076 nan 8.360 nan 0.000 0.439 43 S N 1.047 116.547 115.700 -0.333 0.000 2.516 43 S HA 0.291 4.765 4.470 0.008 0.000 0.282 43 S C 0.009 174.312 174.600 -0.495 0.000 1.286 43 S CA -0.300 57.428 58.200 -0.788 0.000 1.066 43 S CB 0.320 63.197 63.200 -0.539 0.000 0.884 43 S HN 0.541 nan 8.310 nan 0.000 0.491 44 V N 0.283 119.894 119.914 -0.505 0.000 3.167 44 V HA 0.704 4.829 4.120 0.008 0.000 0.310 44 V C -1.373 174.806 176.094 0.141 0.000 1.207 44 V CA -1.236 61.066 62.300 0.004 0.000 1.059 44 V CB 2.094 34.097 31.823 0.301 0.000 1.079 44 V HN 0.507 nan 8.190 nan 0.000 0.446 45 D N 0.592 121.087 120.400 0.159 0.000 2.303 45 D HA 0.357 5.002 4.640 0.008 0.000 0.236 45 D C 0.507 176.876 176.300 0.114 0.000 1.068 45 D CA -0.131 53.912 54.000 0.072 0.000 0.830 45 D CB 1.477 42.227 40.800 -0.082 0.000 1.109 45 D HN 0.823 nan 8.370 nan 0.000 0.496 46 Y N 2.474 122.896 120.300 0.203 0.000 2.181 46 Y HA -0.097 4.457 4.550 0.007 0.000 0.284 46 Y C -1.161 174.833 175.900 0.155 0.000 1.179 46 Y CA 1.030 59.243 58.100 0.189 0.000 1.179 46 Y CB -2.064 36.461 38.460 0.108 0.000 0.973 46 Y HN 0.289 nan 8.280 nan 0.000 0.519 47 P HA -0.094 nan 4.420 nan 0.000 0.220 47 P C 0.949 178.221 177.300 -0.046 0.000 1.148 47 P CA 1.962 64.997 63.100 -0.107 0.000 0.803 47 P CB 0.049 31.597 31.700 -0.253 0.000 0.782 48 D N -1.134 119.212 120.400 -0.090 0.000 2.097 48 D HA -0.120 4.524 4.640 0.008 0.000 0.195 48 D C 1.742 177.888 176.300 -0.257 0.000 0.989 48 D CA 1.260 55.132 54.000 -0.215 0.000 0.827 48 D CB -0.767 39.827 40.800 -0.344 0.000 0.966 48 D HN 0.205 nan 8.370 nan 0.000 0.456 49 F N 1.381 121.333 119.950 0.003 0.000 2.234 49 F HA 0.062 4.595 4.527 0.010 0.000 0.296 49 F C 2.498 178.313 175.800 0.025 0.000 1.089 49 F CA 0.582 58.586 58.000 0.007 0.000 1.343 49 F CB -0.589 38.423 39.000 0.020 0.000 1.040 49 F HN -0.110 nan 8.300 nan 0.000 0.498 50 A N -0.665 122.287 122.820 0.218 0.000 1.892 50 A HA -0.267 4.058 4.320 0.008 0.000 0.218 50 A C 2.405 180.036 177.584 0.079 0.000 1.188 50 A CA 2.288 54.414 52.037 0.148 0.000 0.631 50 A CB -1.355 17.749 19.000 0.174 0.000 0.822 50 A HN 0.320 nan 8.150 nan 0.000 0.447 51 S N -1.101 114.619 115.700 0.034 0.000 2.368 51 S HA -0.211 4.263 4.470 0.008 0.000 0.225 51 S C 2.210 176.802 174.600 -0.013 0.000 1.030 51 S CA 1.660 59.858 58.200 -0.003 0.000 0.999 51 S CB -0.365 62.810 63.200 -0.041 0.000 0.844 51 S HN 0.614 nan 8.310 nan 0.000 0.459 52 R N 0.137 120.616 120.500 -0.035 0.000 2.080 52 R HA -0.073 4.271 4.340 0.008 0.000 0.236 52 R C 2.168 178.474 176.300 0.010 0.000 1.137 52 R CA 1.975 58.054 56.100 -0.036 0.000 0.943 52 R CB -0.614 29.642 30.300 -0.073 0.000 0.846 52 R HN 0.358 nan 8.270 nan 0.000 0.431 53 V N 1.037 120.978 119.914 0.045 0.000 2.295 53 V HA -0.250 3.875 4.120 0.008 0.000 0.246 53 V C 2.483 178.610 176.094 0.053 0.000 1.049 53 V CA 1.984 64.320 62.300 0.061 0.000 1.024 53 V CB -0.833 31.041 31.823 0.085 0.000 0.648 53 V HN 0.581 nan 8.190 nan 0.000 0.447 54 A N -0.444 122.406 122.820 0.049 0.000 1.902 54 A HA -0.211 4.114 4.320 0.008 0.000 0.217 54 A C 2.200 179.801 177.584 0.028 0.000 1.181 54 A CA 1.699 53.761 52.037 0.043 0.000 0.623 54 A CB -0.450 18.574 19.000 0.040 0.000 0.818 54 A HN 0.530 nan 8.150 nan 0.000 0.443 55 E N -0.297 119.912 120.200 0.016 0.000 2.077 55 E HA -0.200 4.155 4.350 0.008 0.000 0.193 55 E C 2.064 178.670 176.600 0.009 0.000 0.989 55 E CA 1.407 57.810 56.400 0.007 0.000 0.800 55 E CB -0.462 29.235 29.700 -0.005 0.000 0.746 55 E HN 0.741 nan 8.360 nan 0.000 0.452 56 M N 0.154 119.763 119.600 0.016 0.000 2.117 56 M HA -0.159 4.325 4.480 0.008 0.000 0.262 56 M C 2.456 178.767 176.300 0.019 0.000 1.065 56 M CA 1.152 56.464 55.300 0.019 0.000 1.114 56 M CB -0.309 32.309 32.600 0.031 0.000 1.361 56 M HN -0.060 nan 8.290 nan 0.000 0.408 57 V N 0.329 120.260 119.914 0.028 0.000 2.295 57 V HA -0.262 3.863 4.120 0.008 0.000 0.246 57 V C 2.630 178.726 176.094 0.002 0.000 1.049 57 V CA 2.056 64.368 62.300 0.020 0.000 1.024 57 V CB -1.235 30.616 31.823 0.046 0.000 0.648 57 V HN 0.535 nan 8.190 nan 0.000 0.447 58 A N 0.147 122.972 122.820 0.008 0.000 1.908 58 A HA -0.204 4.121 4.320 0.008 0.000 0.218 58 A C 2.159 179.740 177.584 -0.005 0.000 1.181 58 A CA 1.647 53.685 52.037 0.001 0.000 0.627 58 A CB -0.421 18.582 19.000 0.006 0.000 0.818 58 A HN 0.574 nan 8.150 nan 0.000 0.445 59 R N -0.814 119.685 120.500 -0.003 0.000 2.449 59 R HA 0.117 4.462 4.340 0.008 0.000 0.262 59 R C -0.258 176.037 176.300 -0.008 0.000 1.006 59 R CA -0.048 56.049 56.100 -0.005 0.000 1.104 59 R CB 0.234 30.532 30.300 -0.003 0.000 1.206 59 R HN 0.273 nan 8.270 nan 0.000 0.538 60 K N -0.026 120.365 120.400 -0.014 0.000 3.209 60 K HA -0.274 4.051 4.320 0.008 0.000 0.289 60 K C 0.634 177.225 176.600 -0.016 0.000 1.191 60 K CA 1.127 57.400 56.287 -0.023 0.000 0.851 60 K CB -1.422 31.063 32.500 -0.026 0.000 1.242 60 K HN 0.499 nan 8.250 nan 0.000 0.480 61 E N 0.809 121.006 120.200 -0.004 0.000 2.158 61 E HA -0.068 4.287 4.350 0.008 0.000 0.191 61 E C 0.754 177.362 176.600 0.014 0.000 0.982 61 E CA 1.145 57.548 56.400 0.006 0.000 0.823 61 E CB 0.460 30.167 29.700 0.012 0.000 0.766 61 E HN 0.304 nan 8.360 nan 0.000 0.468 62 V N -2.209 117.714 119.914 0.015 0.000 3.040 62 V HA 0.305 4.429 4.120 0.008 0.000 0.312 62 V C 0.628 176.708 176.094 -0.024 0.000 1.115 62 V CA -0.803 61.514 62.300 0.029 0.000 0.998 62 V CB 1.784 33.654 31.823 0.078 0.000 1.042 62 V HN 0.048 nan 8.190 nan 0.000 0.433 63 E N 0.786 120.944 120.200 -0.071 0.000 2.112 63 E HA 0.127 4.482 4.350 0.008 0.000 0.190 63 E C -0.423 175.910 176.600 -0.446 0.000 0.979 63 E CA 0.979 57.181 56.400 -0.329 0.000 0.814 63 E CB 0.197 29.605 29.700 -0.486 0.000 0.762 63 E HN 0.664 nan 8.360 nan 0.000 0.460 64 F N -1.224 118.809 119.950 0.139 0.000 2.603 64 F HA 0.591 5.122 4.527 0.008 0.000 0.317 64 F C 0.446 176.331 175.800 0.141 0.000 1.066 64 F CA -0.676 57.431 58.000 0.178 0.000 0.941 64 F CB 2.057 41.205 39.000 0.246 0.000 1.291 64 F HN -0.150 nan 8.300 nan 0.000 0.472 65 G N 0.261 109.274 108.800 0.354 0.000 2.519 65 G HA2 0.653 4.618 3.960 0.008 0.000 0.307 65 G HA3 0.653 4.618 3.960 0.008 0.000 0.307 65 G C -2.173 172.781 174.900 0.090 0.000 1.266 65 G CA -0.883 44.330 45.100 0.189 0.000 0.970 65 G HN 0.485 nan 8.290 nan 0.000 0.481 66 V N 1.441 121.385 119.914 0.050 0.000 2.531 66 V HA 0.548 4.673 4.120 0.008 0.000 0.301 66 V C -0.449 175.651 176.094 0.011 0.000 1.034 66 V CA -0.522 61.760 62.300 -0.029 0.000 0.865 66 V CB 1.451 33.266 31.823 -0.013 0.000 0.995 66 V HN 0.597 nan 8.190 nan 0.000 0.424 67 L N 4.239 125.449 121.223 -0.022 0.000 2.381 67 L HA 0.918 5.263 4.340 0.008 0.000 0.274 67 L C -0.119 176.748 176.870 -0.006 0.000 0.988 67 L CA -0.544 54.306 54.840 0.016 0.000 0.824 67 L CB 2.099 44.177 42.059 0.032 0.000 1.263 67 L HN 0.727 nan 8.230 nan 0.000 0.410 68 A N 2.412 125.241 122.820 0.016 0.000 2.371 68 A HA 0.891 5.216 4.320 0.008 0.000 0.311 68 A C -0.473 177.107 177.584 -0.008 0.000 1.068 68 A CA -0.501 51.535 52.037 -0.002 0.000 0.744 68 A CB 1.491 20.497 19.000 0.009 0.000 1.239 68 A HN 0.941 nan 8.150 nan 0.000 0.435 69 C N -0.746 118.529 119.300 -0.041 0.000 3.275 69 C HA 0.873 5.337 4.460 0.008 0.000 0.373 69 C C 1.669 176.613 174.990 -0.078 0.000 1.934 69 C CA 0.167 59.145 59.018 -0.066 0.000 1.228 69 C CB 0.942 28.619 27.740 -0.106 0.000 2.317 69 C HN 1.339 nan 8.230 nan 0.000 0.437 70 G N 0.885 109.627 108.800 -0.097 0.000 2.514 70 G HA2 -0.107 3.858 3.960 0.008 0.000 0.217 70 G HA3 -0.107 3.858 3.960 0.008 0.000 0.217 70 G C 1.452 176.311 174.900 -0.069 0.000 1.198 70 G CA 2.252 47.305 45.100 -0.078 0.000 0.780 70 G HN 1.603 nan 8.290 nan 0.000 0.565 71 S N -1.706 113.940 115.700 -0.090 0.000 2.505 71 S HA 0.412 4.886 4.470 0.008 0.000 0.216 71 S C 1.889 176.444 174.600 -0.077 0.000 1.018 71 S CA 0.900 59.055 58.200 -0.076 0.000 0.911 71 S CB 0.555 63.706 63.200 -0.081 0.000 0.818 71 S HN 1.697 nan 8.310 nan 0.000 0.497 72 G N 1.728 110.466 108.800 -0.103 0.000 2.205 72 G HA2 -0.295 3.670 3.960 0.008 0.000 0.261 72 G HA3 -0.295 3.670 3.960 0.008 0.000 0.261 72 G C 0.689 175.522 174.900 -0.112 0.000 0.980 72 G CA 0.474 45.518 45.100 -0.094 0.000 0.632 72 G HN 0.535 nan 8.290 nan 0.000 0.533 73 I N 1.112 121.600 120.570 -0.136 0.000 2.163 73 I HA 0.022 4.197 4.170 0.008 0.000 0.240 73 I C 3.041 179.067 176.117 -0.151 0.000 1.081 73 I CA 1.701 62.931 61.300 -0.116 0.000 1.353 73 I CB -0.612 37.329 38.000 -0.098 0.000 1.054 73 I HN 0.247 nan 8.210 nan 0.000 0.407 74 G N 0.804 109.402 108.800 -0.337 0.000 2.422 74 G HA2 -0.226 3.739 3.960 0.008 0.000 0.218 74 G HA3 -0.226 3.739 3.960 0.008 0.000 0.218 74 G C 1.669 176.481 174.900 -0.146 0.000 1.146 74 G CA 0.505 45.333 45.100 -0.454 0.000 0.769 74 G HN 0.098 nan 8.290 nan 0.000 0.547 75 M N 2.002 121.496 119.600 -0.176 0.000 2.080 75 M HA -0.119 4.366 4.480 0.008 0.000 0.260 75 M C 2.985 179.306 176.300 0.035 0.000 1.068 75 M CA 1.904 57.216 55.300 0.020 0.000 1.109 75 M CB -1.344 31.251 32.600 -0.008 0.000 1.342 75 M HN 0.452 nan 8.290 nan 0.000 0.405 76 S N -0.091 115.606 115.700 -0.005 0.000 2.402 76 S HA -0.052 4.422 4.470 0.008 0.000 0.229 76 S C 1.966 176.584 174.600 0.030 0.000 1.021 76 S CA 0.833 59.039 58.200 0.011 0.000 0.974 76 S CB -0.737 62.462 63.200 -0.002 0.000 0.800 76 S HN 0.463 nan 8.310 nan 0.000 0.484 77 I N 2.101 122.693 120.570 0.037 0.000 2.193 77 I HA -0.052 4.123 4.170 0.008 0.000 0.240 77 I C 3.123 179.283 176.117 0.072 0.000 1.084 77 I CA 1.089 62.421 61.300 0.052 0.000 1.365 77 I CB -0.691 37.346 38.000 0.061 0.000 1.064 77 I HN 0.418 nan 8.210 nan 0.000 0.410 78 A N 0.802 123.693 122.820 0.119 0.000 1.877 78 A HA -0.174 4.151 4.320 0.008 0.000 0.216 78 A C 2.534 180.163 177.584 0.075 0.000 1.186 78 A CA 1.933 54.037 52.037 0.113 0.000 0.620 78 A CB -0.963 18.142 19.000 0.176 0.000 0.822 78 A HN 0.430 nan 8.150 nan 0.000 0.443 79 A N 0.202 123.068 122.820 0.077 0.000 1.908 79 A HA -0.208 4.116 4.320 0.008 0.000 0.218 79 A C 1.853 179.463 177.584 0.044 0.000 1.181 79 A CA 1.709 53.782 52.037 0.059 0.000 0.627 79 A CB -0.670 18.365 19.000 0.059 0.000 0.818 79 A HN 0.557 nan 8.150 nan 0.000 0.445 80 N N -0.184 118.540 118.700 0.041 0.000 2.520 80 N HA -0.079 4.666 4.740 0.008 0.000 0.185 80 N C 1.029 176.553 175.510 0.023 0.000 1.068 80 N CA 0.669 53.738 53.050 0.032 0.000 0.911 80 N CB -0.064 38.440 38.487 0.029 0.000 0.961 80 N HN 0.339 nan 8.380 nan 0.000 0.446 81 K N 0.490 120.904 120.400 0.023 0.000 2.365 81 K HA 0.082 4.407 4.320 0.008 0.000 0.199 81 K C 0.304 176.912 176.600 0.013 0.000 1.045 81 K CA 0.090 56.385 56.287 0.012 0.000 0.962 81 K CB -0.053 32.454 32.500 0.011 0.000 0.759 81 K HN -0.016 nan 8.250 nan 0.000 0.469 82 V N 4.286 124.211 119.914 0.018 0.000 2.408 82 V HA 0.115 4.240 4.120 0.008 0.000 0.267 82 V C -2.291 173.813 176.094 0.017 0.000 1.047 82 V CA -1.916 60.393 62.300 0.016 0.000 0.937 82 V CB 0.758 32.591 31.823 0.017 0.000 0.999 82 V HN -0.004 nan 8.190 nan 0.000 0.472 83 P HA 0.217 nan 4.420 nan 0.000 0.265 83 P C 1.020 178.327 177.300 0.012 0.000 1.193 83 P CA 1.310 64.420 63.100 0.017 0.000 0.765 83 P CB 0.636 32.346 31.700 0.018 0.000 0.823 84 G N 1.049 109.855 108.800 0.010 0.000 2.217 84 G HA2 -0.208 3.757 3.960 0.008 0.000 0.246 84 G HA3 -0.208 3.757 3.960 0.008 0.000 0.246 84 G C 0.061 174.965 174.900 0.006 0.000 0.990 84 G CA -0.149 44.952 45.100 0.002 0.000 0.627 84 G HN 0.543 nan 8.290 nan 0.000 0.522 85 V N 1.317 121.241 119.914 0.017 0.000 2.509 85 V HA 0.633 4.758 4.120 0.008 0.000 0.284 85 V C 0.651 176.764 176.094 0.033 0.000 1.047 85 V CA -0.330 61.989 62.300 0.031 0.000 0.952 85 V CB 1.481 33.327 31.823 0.038 0.000 0.988 85 V HN 0.328 nan 8.190 nan 0.000 0.469 86 R N 3.383 123.911 120.500 0.047 0.000 2.415 86 R HA 0.625 4.969 4.340 0.008 0.000 0.292 86 R C -0.595 175.759 176.300 0.089 0.000 1.295 86 R CA -0.294 55.836 56.100 0.050 0.000 1.137 86 R CB 1.678 31.991 30.300 0.023 0.000 1.135 86 R HN 0.779 nan 8.270 nan 0.000 0.560 87 A N 1.810 124.672 122.820 0.071 0.000 2.274 87 A HA 0.726 5.051 4.320 0.008 0.000 0.309 87 A C -0.258 177.358 177.584 0.053 0.000 1.226 87 A CA -0.511 51.565 52.037 0.065 0.000 0.853 87 A CB 1.078 20.103 19.000 0.042 0.000 1.146 87 A HN 0.669 nan 8.150 nan 0.000 0.518 88 A N 2.822 125.670 122.820 0.048 0.000 2.267 88 A HA 0.561 4.886 4.320 0.008 0.000 0.315 88 A C -0.469 177.104 177.584 -0.018 0.000 1.297 88 A CA -0.525 51.538 52.037 0.044 0.000 0.865 88 A CB 0.268 19.341 19.000 0.123 0.000 1.165 88 A HN 1.251 nan 8.150 nan 0.000 0.513 89 L N 3.820 125.046 121.223 0.004 0.000 2.456 89 L HA 0.391 4.736 4.340 0.008 0.000 0.277 89 L C -0.456 176.436 176.870 0.036 0.000 1.124 89 L CA 0.045 54.886 54.840 0.002 0.000 0.880 89 L CB -0.513 41.556 42.059 0.015 0.000 1.192 89 L HN 0.653 nan 8.230 nan 0.000 0.463 90 C N 5.289 124.587 119.300 -0.003 0.000 2.435 90 C HA 0.539 5.004 4.460 0.008 0.000 0.333 90 C C 1.078 176.086 174.990 0.030 0.000 1.202 90 C CA -0.482 58.527 59.018 -0.014 0.000 1.830 90 C CB 1.349 29.043 27.740 -0.077 0.000 2.326 90 C HN 0.946 nan 8.230 nan 0.000 0.507 91 H N 0.124 119.197 119.070 0.005 0.000 3.233 91 H HA 0.268 4.828 4.556 0.007 0.000 0.263 91 H C -0.676 174.665 175.328 0.021 0.000 1.168 91 H CA 0.013 56.065 56.048 0.005 0.000 1.159 91 H CB 0.501 30.269 29.762 0.010 0.000 1.593 91 H HN 0.794 nan 8.280 nan 0.000 0.580 92 D N -0.669 119.568 120.400 -0.271 0.000 2.713 92 D HA -0.047 4.597 4.640 0.008 0.000 0.306 92 D C 0.755 177.021 176.300 -0.058 0.000 1.299 92 D CA -0.616 53.315 54.000 -0.116 0.000 0.823 92 D CB 0.676 41.425 40.800 -0.084 0.000 1.353 92 D HN -0.040 nan 8.370 nan 0.000 0.447 93 H N -0.450 118.585 119.070 -0.059 0.000 2.319 93 H HA -0.208 4.353 4.556 0.007 0.000 0.299 93 H C 1.297 176.608 175.328 -0.028 0.000 1.092 93 H CA 2.073 58.097 56.048 -0.040 0.000 1.302 93 H CB -0.144 29.605 29.762 -0.020 0.000 1.373 93 H HN 0.519 nan 8.280 nan 0.000 0.497 94 Y N 2.015 122.328 120.300 0.023 0.000 2.128 94 Y HA -0.264 4.290 4.550 0.007 0.000 0.284 94 Y C 3.013 178.843 175.900 -0.117 0.000 1.154 94 Y CA 3.046 61.132 58.100 -0.024 0.000 1.149 94 Y CB -0.600 37.870 38.460 0.017 0.000 0.976 94 Y HN 0.396 nan 8.280 nan 0.000 0.505 95 T N -1.568 112.938 114.554 -0.080 0.000 2.788 95 T HA -0.158 4.196 4.350 0.008 0.000 0.268 95 T C 2.093 176.701 174.700 -0.153 0.000 1.044 95 T CA 1.185 63.205 62.100 -0.132 0.000 1.139 95 T CB -1.090 67.688 68.868 -0.149 0.000 0.867 95 T HN 0.381 nan 8.240 nan 0.000 0.454 96 A N 2.265 124.991 122.820 -0.157 0.000 1.865 96 A HA 0.236 4.561 4.320 0.008 0.000 0.217 96 A C 2.875 180.364 177.584 -0.158 0.000 1.191 96 A CA 2.221 54.213 52.037 -0.076 0.000 0.623 96 A CB -1.540 17.398 19.000 -0.104 0.000 0.826 96 A HN 0.756 nan 8.150 nan 0.000 0.444 97 A N -1.055 121.552 122.820 -0.356 0.000 1.865 97 A HA -0.148 4.176 4.320 0.008 0.000 0.217 97 A C 2.163 179.513 177.584 -0.389 0.000 1.191 97 A CA 2.200 53.999 52.037 -0.397 0.000 0.623 97 A CB -0.512 18.200 19.000 -0.480 0.000 0.826 97 A HN 0.421 nan 8.150 nan 0.000 0.444 98 M N 0.919 120.225 119.600 -0.491 0.000 2.213 98 M HA -0.109 4.375 4.480 0.008 0.000 0.263 98 M C 2.428 178.553 176.300 -0.292 0.000 1.062 98 M CA 1.845 56.828 55.300 -0.530 0.000 1.105 98 M CB -1.615 30.646 32.600 -0.565 0.000 1.385 98 M HN 0.697 nan 8.290 nan 0.000 0.417 99 S N 0.165 115.775 115.700 -0.149 0.000 2.399 99 S HA -0.120 4.354 4.470 0.008 0.000 0.231 99 S C 2.018 176.570 174.600 -0.079 0.000 1.022 99 S CA 0.767 58.954 58.200 -0.023 0.000 0.983 99 S CB -0.192 63.084 63.200 0.127 0.000 0.803 99 S HN 0.373 nan 8.310 nan 0.000 0.480 100 R N 1.025 121.411 120.500 -0.190 0.000 2.057 100 R HA 0.312 4.657 4.340 0.008 0.000 0.224 100 R C 2.417 178.691 176.300 -0.043 0.000 1.136 100 R CA 1.140 57.114 56.100 -0.208 0.000 0.968 100 R CB -1.073 29.026 30.300 -0.336 0.000 0.863 100 R HN 0.484 nan 8.270 nan 0.000 0.433 101 I N -0.057 120.419 120.570 -0.156 0.000 2.179 101 I HA -0.280 3.895 4.170 0.008 0.000 0.242 101 I C 2.117 178.134 176.117 -0.166 0.000 1.088 101 I CA 1.649 62.847 61.300 -0.169 0.000 1.357 101 I CB -0.308 37.468 38.000 -0.373 0.000 1.051 101 I HN 0.269 nan 8.210 nan 0.000 0.409 102 H N -0.161 118.774 119.070 -0.225 0.000 2.370 102 H HA 0.090 4.651 4.556 0.008 0.000 0.304 102 H C 1.357 176.588 175.328 -0.160 0.000 1.055 102 H CA 0.894 56.658 56.048 -0.474 0.000 1.373 102 H CB 0.189 29.773 29.762 -0.296 0.000 1.423 102 H HN 0.257 nan 8.280 nan 0.000 0.533 103 N N 0.642 119.355 118.700 0.021 0.000 2.236 103 N HA -0.051 4.694 4.740 0.008 0.000 0.196 103 N C -0.197 175.186 175.510 -0.211 0.000 1.114 103 N CA 0.347 53.373 53.050 -0.040 0.000 0.859 103 N CB 0.694 39.188 38.487 0.012 0.000 0.982 103 N HN 0.243 nan 8.380 nan 0.000 0.493 104 D N 1.400 121.592 120.400 -0.346 0.000 2.702 104 D HA -0.193 4.452 4.640 0.008 0.000 0.233 104 D C -0.157 176.019 176.300 -0.207 0.000 1.164 104 D CA 0.383 54.088 54.000 -0.493 0.000 0.638 104 D CB -1.090 39.025 40.800 -1.141 0.000 1.041 104 D HN 0.415 nan 8.370 nan 0.000 0.422 105 A N 0.946 123.720 122.820 -0.077 0.000 2.540 105 A HA 0.259 4.583 4.320 0.008 0.000 0.239 105 A C 1.367 179.092 177.584 0.234 0.000 1.061 105 A CA 0.511 52.612 52.037 0.107 0.000 0.758 105 A CB 0.238 19.404 19.000 0.277 0.000 0.991 105 A HN 0.538 nan 8.150 nan 0.000 0.502 106 N N 0.889 119.769 118.700 0.300 0.000 2.250 106 N HA 0.189 4.934 4.740 0.008 0.000 0.190 106 N C -0.316 175.521 175.510 0.544 0.000 1.116 106 N CA 0.224 53.516 53.050 0.403 0.000 0.881 106 N CB 0.146 38.707 38.487 0.122 0.000 1.006 106 N HN 0.507 nan 8.380 nan 0.000 0.491 107 I N 0.544 121.361 120.570 0.412 0.000 2.498 107 I HA 0.338 4.512 4.170 0.008 0.000 0.290 107 I C -1.094 174.939 176.117 -0.140 0.000 1.032 107 I CA -1.348 60.053 61.300 0.169 0.000 1.073 107 I CB 2.898 40.953 38.000 0.092 0.000 1.251 107 I HN -0.218 nan 8.210 nan 0.000 0.426 108 V N 6.239 125.787 119.914 -0.610 0.000 2.398 108 V HA 0.465 4.589 4.120 0.008 0.000 0.286 108 V C -0.625 175.249 176.094 -0.366 0.000 1.026 108 V CA -0.147 61.651 62.300 -0.837 0.000 0.868 108 V CB 1.305 32.142 31.823 -1.643 0.000 0.982 108 V HN 0.892 nan 8.190 nan 0.000 0.443 109 C N 6.400 125.562 119.300 -0.231 0.000 2.382 109 C HA 0.842 5.307 4.460 0.008 0.000 0.327 109 C C -0.054 174.874 174.990 -0.104 0.000 1.250 109 C CA -0.777 58.167 59.018 -0.123 0.000 1.707 109 C CB 0.864 28.561 27.740 -0.070 0.000 2.272 109 C HN 0.889 nan 8.230 nan 0.000 0.506 110 V N 0.565 120.434 119.914 -0.075 0.000 2.962 110 V HA 0.990 5.114 4.120 0.008 0.000 0.313 110 V C -0.032 176.040 176.094 -0.037 0.000 1.099 110 V CA -0.423 61.848 62.300 -0.049 0.000 0.971 110 V CB 1.647 33.444 31.823 -0.044 0.000 1.028 110 V HN 1.052 nan 8.190 nan 0.000 0.430 111 G N 1.000 109.785 108.800 -0.025 0.000 2.377 111 G HA2 0.393 4.358 3.960 0.008 0.000 0.316 111 G HA3 0.393 4.358 3.960 0.008 0.000 0.316 111 G C 0.327 175.216 174.900 -0.019 0.000 1.115 111 G CA -0.063 45.019 45.100 -0.030 0.000 0.952 111 G HN 0.935 nan 8.290 nan 0.000 0.441 112 E N 2.275 122.462 120.200 -0.022 0.000 2.204 112 E HA -0.097 4.258 4.350 0.008 0.000 0.194 112 E C 1.630 178.222 176.600 -0.014 0.000 0.989 112 E CA 0.592 56.984 56.400 -0.012 0.000 0.824 112 E CB 0.231 29.923 29.700 -0.013 0.000 0.756 112 E HN 0.380 nan 8.360 nan 0.000 0.477 113 R N -0.240 120.246 120.500 -0.023 0.000 2.280 113 R HA 0.040 4.385 4.340 0.008 0.000 0.195 113 R C 2.051 178.340 176.300 -0.017 0.000 0.935 113 R CA 1.163 57.251 56.100 -0.021 0.000 1.033 113 R CB -0.066 30.217 30.300 -0.028 0.000 0.964 113 R HN 0.309 nan 8.270 nan 0.000 0.489 114 T N -3.884 110.660 114.554 -0.016 0.000 3.018 114 T HA 0.145 4.500 4.350 0.008 0.000 0.246 114 T C 0.785 175.485 174.700 -0.001 0.000 1.026 114 T CA 0.126 62.218 62.100 -0.013 0.000 1.081 114 T CB 0.434 69.290 68.868 -0.019 0.000 0.970 114 T HN -0.142 nan 8.240 nan 0.000 0.475 115 T N 1.980 116.537 114.554 0.005 0.000 2.792 115 T HA 0.664 5.019 4.350 0.008 0.000 0.280 115 T C 0.422 175.127 174.700 0.008 0.000 0.990 115 T CA -0.566 61.542 62.100 0.014 0.000 0.960 115 T CB 1.428 70.311 68.868 0.024 0.000 0.939 115 T HN 0.487 nan 8.240 nan 0.000 0.439 116 G N 1.023 109.826 108.800 0.005 0.000 2.554 116 G HA2 0.290 4.255 3.960 0.008 0.000 0.238 116 G HA3 0.290 4.255 3.960 0.008 0.000 0.238 116 G C 1.506 176.406 174.900 0.000 0.000 1.259 116 G CA -0.214 44.887 45.100 0.001 0.000 0.843 116 G HN 0.764 nan 8.290 nan 0.000 0.582 117 V N -0.750 119.172 119.914 0.014 0.000 2.407 117 V HA -0.114 4.010 4.120 0.008 0.000 0.248 117 V C 2.090 178.163 176.094 -0.036 0.000 1.055 117 V CA 2.232 64.559 62.300 0.045 0.000 1.049 117 V CB -0.452 31.430 31.823 0.098 0.000 0.662 117 V HN 0.577 nan 8.190 nan 0.000 0.455 118 E N 0.616 120.780 120.200 -0.060 0.000 2.150 118 E HA -0.071 4.283 4.350 0.008 0.000 0.193 118 E C 2.329 178.843 176.600 -0.144 0.000 0.985 118 E CA 1.508 57.834 56.400 -0.125 0.000 0.814 118 E CB -0.292 29.362 29.700 -0.076 0.000 0.752 118 E HN 0.639 nan 8.360 nan 0.000 0.466 119 V N 1.263 121.125 119.914 -0.085 0.000 2.488 119 V HA -0.159 3.966 4.120 0.008 0.000 0.246 119 V C 2.371 178.412 176.094 -0.089 0.000 1.046 119 V CA 0.882 63.142 62.300 -0.067 0.000 1.053 119 V CB -0.345 31.466 31.823 -0.021 0.000 0.679 119 V HN 0.179 nan 8.190 nan 0.000 0.458 120 I N 0.111 120.632 120.570 -0.080 0.000 2.163 120 I HA -0.318 3.857 4.170 0.008 0.000 0.243 120 I C 2.760 178.763 176.117 -0.190 0.000 1.085 120 I CA 2.011 63.270 61.300 -0.068 0.000 1.347 120 I CB -0.451 37.569 38.000 0.033 0.000 1.044 120 I HN 0.265 nan 8.210 nan 0.000 0.408 121 R N 1.139 121.340 120.500 -0.499 0.000 2.094 121 R HA -0.273 4.072 4.340 0.008 0.000 0.239 121 R C 2.260 178.321 176.300 -0.398 0.000 1.137 121 R CA 2.280 57.824 56.100 -0.928 0.000 0.943 121 R CB -0.336 29.202 30.300 -1.271 0.000 0.850 121 R HN 0.361 nan 8.270 nan 0.000 0.433 122 E N 0.156 120.204 120.200 -0.253 0.000 2.058 122 E HA -0.222 4.133 4.350 0.008 0.000 0.194 122 E C 2.059 178.609 176.600 -0.083 0.000 0.997 122 E CA 1.787 58.118 56.400 -0.115 0.000 0.801 122 E CB -0.128 29.543 29.700 -0.048 0.000 0.746 122 E HN 0.448 nan 8.360 nan 0.000 0.450 123 I N 0.485 120.999 120.570 -0.094 0.000 2.163 123 I HA -0.308 3.866 4.170 0.008 0.000 0.243 123 I C 2.333 178.398 176.117 -0.087 0.000 1.085 123 I CA 1.137 62.384 61.300 -0.088 0.000 1.347 123 I CB -0.180 37.765 38.000 -0.091 0.000 1.044 123 I HN 0.203 nan 8.210 nan 0.000 0.408 124 I N 0.323 120.833 120.570 -0.100 0.000 2.252 124 I HA -0.283 3.891 4.170 0.008 0.000 0.245 124 I C 2.395 178.445 176.117 -0.110 0.000 1.102 124 I CA 1.486 62.731 61.300 -0.091 0.000 1.385 124 I CB -0.203 37.777 38.000 -0.034 0.000 1.064 124 I HN 0.140 nan 8.210 nan 0.000 0.414 125 I N 0.186 120.684 120.570 -0.120 0.000 2.179 125 I HA -0.291 3.884 4.170 0.008 0.000 0.242 125 I C 2.516 178.544 176.117 -0.148 0.000 1.088 125 I CA 1.636 62.851 61.300 -0.141 0.000 1.357 125 I CB -0.663 37.278 38.000 -0.099 0.000 1.051 125 I HN 0.235 nan 8.210 nan 0.000 0.409 126 T N 0.911 115.398 114.554 -0.112 0.000 2.746 126 T HA -0.223 4.131 4.350 0.008 0.000 0.267 126 T C 1.706 176.303 174.700 -0.172 0.000 1.039 126 T CA 1.508 63.517 62.100 -0.151 0.000 1.142 126 T CB -0.519 68.199 68.868 -0.251 0.000 0.866 126 T HN 0.243 nan 8.240 nan 0.000 0.444 127 F N 1.627 121.398 119.950 -0.298 0.000 2.095 127 F HA -0.072 4.460 4.527 0.009 0.000 0.298 127 F C 1.946 177.477 175.800 -0.448 0.000 1.104 127 F CA 1.289 59.092 58.000 -0.327 0.000 1.232 127 F CB -0.383 38.434 39.000 -0.304 0.000 0.987 127 F HN 0.050 nan 8.300 nan 0.000 0.475 128 L N -0.539 120.433 121.223 -0.419 0.000 2.109 128 L HA -0.181 4.164 4.340 0.008 0.000 0.207 128 L C 2.393 178.991 176.870 -0.453 0.000 1.086 128 L CA 1.230 55.598 54.840 -0.787 0.000 0.760 128 L CB -0.731 40.604 42.059 -1.207 0.000 0.910 128 L HN 0.199 nan 8.230 nan 0.000 0.437 129 Q N -0.807 118.827 119.800 -0.277 0.000 2.245 129 Q HA -0.014 4.331 4.340 0.008 0.000 0.201 129 Q C 0.307 176.274 176.000 -0.055 0.000 0.955 129 Q CA 0.594 56.361 55.803 -0.060 0.000 0.870 129 Q CB 0.113 28.829 28.738 -0.037 0.000 0.945 129 Q HN 0.369 nan 8.270 nan 0.000 0.461 130 T N 4.080 118.546 114.554 -0.147 0.000 2.779 130 T HA 0.189 4.544 4.350 0.008 0.000 0.296 130 T C -2.293 172.344 174.700 -0.104 0.000 0.938 130 T CA -1.101 60.918 62.100 -0.136 0.000 1.119 130 T CB 0.952 69.696 68.868 -0.207 0.000 0.891 130 T HN 0.088 nan 8.240 nan 0.000 0.526 131 P HA 0.307 nan 4.420 nan 0.000 0.279 131 P C -0.423 176.910 177.300 0.055 0.000 1.252 131 P CA -0.887 62.232 63.100 0.031 0.000 0.811 131 P CB 0.588 32.308 31.700 0.034 0.000 1.035 132 F N 2.141 122.060 119.950 -0.051 0.000 2.529 132 F HA 0.064 4.595 4.527 0.008 0.000 0.365 132 F C 1.736 177.527 175.800 -0.015 0.000 1.102 132 F CA 0.017 57.988 58.000 -0.050 0.000 1.271 132 F CB 0.433 39.422 39.000 -0.020 0.000 1.120 132 F HN 0.377 nan 8.300 nan 0.000 0.579 133 S N 3.784 119.154 115.700 -0.551 0.000 2.402 133 S HA 0.048 4.522 4.470 0.008 0.000 0.229 133 S C 1.828 176.060 174.600 -0.612 0.000 1.021 133 S CA 0.781 58.715 58.200 -0.444 0.000 0.974 133 S CB -1.026 62.065 63.200 -0.183 0.000 0.800 133 S HN 1.909 nan 8.310 nan 0.000 0.484 134 G N 0.395 108.388 108.800 -1.345 0.000 2.184 134 G HA2 -0.311 3.653 3.960 0.008 0.000 0.264 134 G HA3 -0.311 3.653 3.960 0.008 0.000 0.264 134 G C -0.069 174.623 174.900 -0.346 0.000 0.975 134 G CA 0.444 45.085 45.100 -0.766 0.000 0.642 134 G HN 0.667 nan 8.290 nan 0.000 0.536 135 E N 0.294 120.330 120.200 -0.272 0.000 2.481 135 E HA 0.313 4.667 4.350 0.008 0.000 0.263 135 E C 1.410 177.947 176.600 -0.105 0.000 0.992 135 E CA 0.694 57.004 56.400 -0.150 0.000 0.938 135 E CB 0.406 29.988 29.700 -0.198 0.000 0.933 135 E HN 0.492 nan 8.360 nan 0.000 0.453 136 E N 3.830 123.972 120.200 -0.096 0.000 2.049 136 E HA -0.345 4.010 4.350 0.008 0.000 0.198 136 E C 1.850 178.424 176.600 -0.043 0.000 1.007 136 E CA 1.868 58.240 56.400 -0.047 0.000 0.809 136 E CB 0.016 29.688 29.700 -0.047 0.000 0.749 136 E HN 0.583 nan 8.360 nan 0.000 0.450 137 R N -0.511 119.909 120.500 -0.134 0.000 2.091 137 R HA -0.186 4.159 4.340 0.008 0.000 0.238 137 R C 2.033 178.329 176.300 -0.007 0.000 1.136 137 R CA 2.031 58.065 56.100 -0.111 0.000 0.959 137 R CB -0.983 29.213 30.300 -0.173 0.000 0.856 137 R HN 0.426 nan 8.270 nan 0.000 0.437 138 H N 0.577 119.725 119.070 0.129 0.000 2.321 138 H HA -0.038 4.523 4.556 0.008 0.000 0.300 138 H C 2.328 177.813 175.328 0.262 0.000 1.087 138 H CA 1.310 57.498 56.048 0.233 0.000 1.319 138 H CB 0.065 30.062 29.762 0.392 0.000 1.379 138 H HN -0.048 nan 8.280 nan 0.000 0.501 139 V N 1.024 121.170 119.914 0.387 0.000 2.282 139 V HA -0.320 3.805 4.120 0.008 0.000 0.249 139 V C 2.503 178.688 176.094 0.150 0.000 1.057 139 V CA 2.215 64.681 62.300 0.277 0.000 1.032 139 V CB -0.528 31.420 31.823 0.210 0.000 0.645 139 V HN 0.384 nan 8.190 nan 0.000 0.447 140 R N -0.009 120.557 120.500 0.109 0.000 2.073 140 R HA -0.164 4.181 4.340 0.008 0.000 0.234 140 R C 2.555 178.898 176.300 0.072 0.000 1.134 140 R CA 1.700 57.841 56.100 0.070 0.000 0.952 140 R CB -0.182 30.144 30.300 0.044 0.000 0.850 140 R HN 0.468 nan 8.270 nan 0.000 0.433 141 R N 0.027 120.583 120.500 0.093 0.000 2.092 141 R HA -0.056 4.288 4.340 0.008 0.000 0.231 141 R C 2.382 178.724 176.300 0.070 0.000 1.119 141 R CA 1.375 57.525 56.100 0.083 0.000 0.970 141 R CB -0.364 29.998 30.300 0.103 0.000 0.864 141 R HN 0.308 nan 8.270 nan 0.000 0.440 142 I N 1.020 121.637 120.570 0.078 0.000 2.286 142 I HA -0.243 3.931 4.170 0.008 0.000 0.248 142 I C 2.544 178.676 176.117 0.025 0.000 1.115 142 I CA 1.214 62.533 61.300 0.031 0.000 1.392 142 I CB -0.182 37.807 38.000 -0.017 0.000 1.065 142 I HN 0.103 nan 8.210 nan 0.000 0.418 143 E N 1.581 121.804 120.200 0.039 0.000 2.106 143 E HA -0.199 4.156 4.350 0.008 0.000 0.192 143 E C 2.009 178.627 176.600 0.030 0.000 0.984 143 E CA 1.507 57.926 56.400 0.032 0.000 0.806 143 E CB -0.067 29.655 29.700 0.037 0.000 0.750 143 E HN 0.281 nan 8.360 nan 0.000 0.458 144 K N -0.041 120.380 120.400 0.035 0.000 2.097 144 K HA -0.088 4.236 4.320 0.008 0.000 0.206 144 K C 2.199 178.820 176.600 0.035 0.000 1.049 144 K CA 1.425 57.732 56.287 0.033 0.000 0.933 144 K CB -0.223 32.298 32.500 0.035 0.000 0.717 144 K HN 0.253 nan 8.250 nan 0.000 0.442 145 I N 0.508 121.098 120.570 0.034 0.000 2.226 145 I HA -0.281 3.894 4.170 0.008 0.000 0.245 145 I C 2.633 178.770 176.117 0.034 0.000 1.100 145 I CA 1.091 62.412 61.300 0.034 0.000 1.374 145 I CB -0.235 37.781 38.000 0.026 0.000 1.057 145 I HN 0.141 nan 8.210 nan 0.000 0.413 146 R N 1.191 121.707 120.500 0.026 0.000 2.096 146 R HA -0.165 4.180 4.340 0.008 0.000 0.235 146 R C 2.311 178.628 176.300 0.028 0.000 1.127 146 R CA 1.512 57.626 56.100 0.023 0.000 0.968 146 R CB -0.194 30.115 30.300 0.015 0.000 0.861 146 R HN 0.373 nan 8.270 nan 0.000 0.440 147 A N 0.542 123.378 122.820 0.027 0.000 1.969 147 A HA -0.068 4.257 4.320 0.008 0.000 0.218 147 A C 2.037 179.641 177.584 0.032 0.000 1.169 147 A CA 1.015 53.066 52.037 0.022 0.000 0.635 147 A CB -0.329 18.681 19.000 0.017 0.000 0.810 147 A HN 0.340 nan 8.150 nan 0.000 0.445 148 I N -0.357 120.246 120.570 0.056 0.000 2.252 148 I HA -0.247 3.928 4.170 0.008 0.000 0.245 148 I C 2.414 178.629 176.117 0.164 0.000 1.102 148 I CA 1.442 62.806 61.300 0.107 0.000 1.385 148 I CB -0.454 37.614 38.000 0.112 0.000 1.064 148 I HN 0.404 nan 8.210 nan 0.000 0.414 149 E N 1.203 121.466 120.200 0.105 0.000 2.038 149 E HA -0.249 4.105 4.350 0.008 0.000 0.195 149 E C 2.382 179.034 176.600 0.086 0.000 1.000 149 E CA 1.481 57.940 56.400 0.098 0.000 0.803 149 E CB -0.282 29.451 29.700 0.055 0.000 0.750 149 E HN 0.526 nan 8.360 nan 0.000 0.448 150 A N 1.473 124.320 122.820 0.046 0.000 1.908 150 A HA -0.217 4.108 4.320 0.008 0.000 0.218 150 A C 2.321 179.899 177.584 -0.010 0.000 1.181 150 A CA 1.994 54.042 52.037 0.018 0.000 0.627 150 A CB -0.711 18.293 19.000 0.007 0.000 0.818 150 A HN 0.339 nan 8.150 nan 0.000 0.445 151 S N -1.053 114.619 115.700 -0.045 0.000 2.474 151 S HA -0.047 4.428 4.470 0.008 0.000 0.235 151 S C 0.895 175.300 174.600 -0.325 0.000 0.997 151 S CA 0.400 58.496 58.200 -0.172 0.000 0.949 151 S CB -0.473 62.598 63.200 -0.215 0.000 0.766 151 S HN 0.663 nan 8.310 nan 0.000 0.517 152 H N 0.000 119.073 119.070 0.006 0.000 2.539 152 H HA 0.000 4.561 4.556 0.008 0.000 0.296 152 H CA 0.000 56.051 56.048 0.005 0.000 1.023 152 H CB 0.000 29.766 29.762 0.007 0.000 1.292 152 H HN 0.000 nan 8.280 nan 0.000 0.496