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 2wr9_1_D DATA FIRST_RESID 5 DATA SEQUENCE TSSNRAGEFS IPPNTDFRAI FFANAAEQQH IKLFIGDSQE PAAYHKLTTR DATA SEQUENCE DGPREATLNS GNGKIRFEVS VNGKPSATDA RLAPINGKKS DGSPFTVNFG DATA SEQUENCE IVVSEDGHDS DYNDGIVVLQ WPIG 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.787 174.700 0.145 0.000 1.109 5 T CA 0.000 62.194 62.100 0.157 0.000 1.349 5 T CB 0.000 69.030 68.868 0.271 0.000 0.612 6 S N 0.823 116.615 115.700 0.154 0.000 2.625 6 S HA 0.958 5.428 4.470 -0.000 0.000 0.271 6 S C -0.936 173.743 174.600 0.132 0.000 1.161 6 S CA -0.531 57.742 58.200 0.121 0.000 0.820 6 S CB 2.074 65.307 63.200 0.056 0.000 1.137 6 S HN 1.402 nan 8.310 nan 0.000 0.470 7 S N 0.491 116.202 115.700 0.019 0.000 2.588 7 S HA 0.841 5.311 4.470 -0.000 0.000 0.275 7 S C -1.183 173.302 174.600 -0.192 0.000 1.130 7 S CA -0.813 57.255 58.200 -0.221 0.000 0.855 7 S CB 1.276 64.317 63.200 -0.265 0.000 1.116 7 S HN 1.288 nan 8.310 nan 0.000 0.472 8 N N -0.186 118.350 118.700 -0.273 0.000 2.629 8 N HA 0.441 5.180 4.740 -0.000 0.000 0.279 8 N C 0.316 175.732 175.510 -0.156 0.000 1.344 8 N CA -1.157 51.798 53.050 -0.159 0.000 0.789 8 N CB 0.837 39.263 38.487 -0.102 0.000 1.508 8 N HN 0.744 nan 8.380 nan 0.000 0.516 9 R N -1.013 119.435 120.500 -0.087 0.000 2.235 9 R HA 0.221 4.561 4.340 -0.000 0.000 0.213 9 R C 1.083 177.361 176.300 -0.036 0.000 1.059 9 R CA 1.326 57.391 56.100 -0.059 0.000 0.997 9 R CB -0.654 29.624 30.300 -0.038 0.000 0.884 9 R HN 0.538 nan 8.270 nan 0.000 0.462 10 A N 0.638 123.435 122.820 -0.040 0.000 2.209 10 A HA 0.248 4.568 4.320 -0.000 0.000 0.212 10 A C 1.616 179.207 177.584 0.011 0.000 1.158 10 A CA 0.561 52.594 52.037 -0.007 0.000 0.742 10 A CB -0.598 18.397 19.000 -0.008 0.000 0.790 10 A HN 0.695 nan 8.150 nan 0.000 0.472 11 G N -0.590 108.177 108.800 -0.054 0.000 2.142 11 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.225 11 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.225 11 G C -0.360 174.579 174.900 0.065 0.000 1.015 11 G CA 0.165 45.263 45.100 -0.003 0.000 0.716 11 G HN 0.650 nan 8.290 nan 0.000 0.508 12 E N -0.589 119.541 120.200 -0.116 0.000 2.175 12 E HA 0.674 5.024 4.350 -0.000 0.000 0.278 12 E C -0.675 175.793 176.600 -0.220 0.000 0.969 12 E CA -0.617 55.755 56.400 -0.046 0.000 0.796 12 E CB 1.220 30.903 29.700 -0.028 0.000 1.104 12 E HN 0.193 nan 8.360 nan 0.000 0.395 13 F N 0.669 120.646 119.950 0.045 0.000 2.546 13 F HA 0.312 4.839 4.527 -0.000 0.000 0.320 13 F C 0.396 176.163 175.800 -0.054 0.000 1.076 13 F CA -0.869 57.139 58.000 0.012 0.000 0.928 13 F CB 2.261 41.263 39.000 0.003 0.000 1.189 13 F HN 0.247 nan 8.300 nan 0.000 0.465 14 S N 4.254 120.034 115.700 0.133 0.000 2.566 14 S HA 0.721 5.190 4.470 -0.000 0.000 0.324 14 S C -0.634 173.967 174.600 0.001 0.000 1.081 14 S CA -0.522 57.697 58.200 0.032 0.000 1.105 14 S CB -0.169 63.046 63.200 0.026 0.000 0.981 14 S HN 0.554 nan 8.310 nan 0.000 0.464 15 I N 1.713 122.188 120.570 -0.159 0.000 3.170 15 I HA 0.772 4.942 4.170 -0.000 0.000 0.312 15 I C -2.822 173.138 176.117 -0.261 0.000 1.085 15 I CA -3.305 57.807 61.300 -0.313 0.000 0.999 15 I CB 1.352 38.788 38.000 -0.940 0.000 1.233 15 I HN 0.265 nan 8.210 nan 0.000 0.467 16 P HA 0.236 nan 4.420 nan 0.000 0.264 16 P C -2.518 174.685 177.300 -0.161 0.000 1.193 16 P CA -0.499 62.523 63.100 -0.130 0.000 0.763 16 P CB -0.218 31.455 31.700 -0.044 0.000 0.810 17 P HA 0.029 nan 4.420 nan 0.000 0.272 17 P C 0.065 177.339 177.300 -0.044 0.000 1.230 17 P CA 0.246 63.305 63.100 -0.067 0.000 0.788 17 P CB 0.144 31.823 31.700 -0.036 0.000 0.949 18 N N -1.073 117.612 118.700 -0.026 0.000 2.727 18 N HA -0.156 4.584 4.740 -0.000 0.000 0.249 18 N C -1.224 174.289 175.510 0.006 0.000 1.048 18 N CA 1.028 54.077 53.050 -0.002 0.000 0.714 18 N CB -1.524 36.965 38.487 0.002 0.000 0.959 18 N HN 0.320 nan 8.380 nan 0.000 0.544 19 T N 0.803 115.357 114.554 -0.001 0.000 2.812 19 T HA 0.250 4.600 4.350 -0.000 0.000 0.282 19 T C -0.772 173.989 174.700 0.101 0.000 0.990 19 T CA -0.699 61.409 62.100 0.015 0.000 0.960 19 T CB 1.149 69.964 68.868 -0.089 0.000 0.948 19 T HN 0.031 nan 8.240 nan 0.000 0.438 20 D N 3.069 123.531 120.400 0.102 0.000 2.389 20 D HA 0.450 5.090 4.640 -0.000 0.000 0.247 20 D C -0.170 176.252 176.300 0.204 0.000 1.128 20 D CA 0.245 54.302 54.000 0.095 0.000 0.884 20 D CB 0.449 41.269 40.800 0.034 0.000 1.194 20 D HN 0.490 nan 8.370 nan 0.000 0.441 21 F N -0.793 119.163 119.950 0.010 0.000 2.626 21 F HA 0.613 5.140 4.527 -0.000 0.000 0.311 21 F C -0.567 175.274 175.800 0.068 0.000 1.088 21 F CA -1.367 56.670 58.000 0.061 0.000 0.949 21 F CB 1.181 40.183 39.000 0.003 0.000 1.322 21 F HN -0.160 nan 8.300 nan 0.000 0.461 22 R N 1.685 122.294 120.500 0.183 0.000 2.486 22 R HA 0.787 5.126 4.340 -0.000 0.000 0.286 22 R C -0.995 175.451 176.300 0.243 0.000 0.999 22 R CA -0.942 55.219 56.100 0.101 0.000 0.993 22 R CB 1.529 31.900 30.300 0.119 0.000 1.084 22 R HN 0.957 nan 8.270 nan 0.000 0.487 23 A N 3.879 126.812 122.820 0.188 0.000 2.332 23 A HA 0.515 4.835 4.320 -0.000 0.000 0.300 23 A C -0.594 177.108 177.584 0.197 0.000 1.153 23 A CA -0.703 51.465 52.037 0.219 0.000 0.764 23 A CB 0.751 19.921 19.000 0.283 0.000 1.174 23 A HN 0.454 nan 8.150 nan 0.000 0.467 24 I N 2.706 123.351 120.570 0.126 0.000 2.336 24 I HA 0.389 4.559 4.170 -0.000 0.000 0.292 24 I C -0.765 175.448 176.117 0.159 0.000 0.991 24 I CA -0.540 60.887 61.300 0.212 0.000 1.227 24 I CB 0.342 38.469 38.000 0.212 0.000 1.366 24 I HN 0.521 nan 8.210 nan 0.000 0.466 25 F N 7.391 127.447 119.950 0.177 0.000 2.469 25 F HA 0.661 5.188 4.527 -0.000 0.000 0.332 25 F C 0.110 176.065 175.800 0.259 0.000 1.103 25 F CA -0.735 57.354 58.000 0.148 0.000 0.979 25 F CB 1.557 40.594 39.000 0.062 0.000 1.137 25 F HN 0.413 nan 8.300 nan 0.000 0.463 26 F N 0.555 120.599 119.950 0.155 0.000 2.741 26 F HA 0.911 5.438 4.527 -0.000 0.000 0.313 26 F C -1.598 174.248 175.800 0.077 0.000 1.153 26 F CA -1.514 56.541 58.000 0.092 0.000 0.931 26 F CB 1.176 40.207 39.000 0.052 0.000 1.335 26 F HN 0.556 nan 8.300 nan 0.000 0.460 27 A N 1.283 124.194 122.820 0.151 0.000 2.414 27 A HA 0.698 5.018 4.320 -0.000 0.000 0.306 27 A C -1.655 175.986 177.584 0.095 0.000 1.054 27 A CA -0.914 51.144 52.037 0.035 0.000 0.724 27 A CB 1.385 20.417 19.000 0.054 0.000 1.267 27 A HN 0.744 nan 8.150 nan 0.000 0.418 28 N N 1.053 119.777 118.700 0.040 0.000 2.976 28 N HA 0.546 5.286 4.740 -0.000 0.000 0.255 28 N C -0.854 174.671 175.510 0.026 0.000 1.312 28 N CA 0.225 53.310 53.050 0.059 0.000 0.897 28 N CB 1.446 39.973 38.487 0.066 0.000 1.184 28 N HN 0.920 nan 8.380 nan 0.000 0.497 29 A N -0.395 122.438 122.820 0.022 0.000 2.589 29 A HA 0.720 5.040 4.320 -0.000 0.000 0.296 29 A C 0.253 177.832 177.584 -0.008 0.000 1.062 29 A CA -0.445 51.592 52.037 0.000 0.000 0.686 29 A CB 0.858 19.859 19.000 0.002 0.000 1.282 29 A HN 0.292 nan 8.150 nan 0.000 0.404 30 A N 0.362 123.159 122.820 -0.038 0.000 1.935 30 A HA 0.288 4.608 4.320 -0.000 0.000 0.214 30 A C 0.741 178.298 177.584 -0.044 0.000 1.178 30 A CA 0.905 52.916 52.037 -0.045 0.000 0.640 30 A CB -0.181 18.778 19.000 -0.068 0.000 0.825 30 A HN 0.709 nan 8.150 nan 0.000 0.447 31 E N 0.972 121.134 120.200 -0.063 0.000 2.319 31 E HA 0.234 4.584 4.350 -0.000 0.000 0.268 31 E C -0.558 176.064 176.600 0.036 0.000 1.050 31 E CA -0.286 56.099 56.400 -0.025 0.000 0.878 31 E CB 0.440 30.110 29.700 -0.050 0.000 1.066 31 E HN 0.442 nan 8.360 nan 0.000 0.406 32 Q N 1.698 121.546 119.800 0.080 0.000 2.289 32 Q HA 0.022 4.362 4.340 -0.000 0.000 0.273 32 Q C -0.305 175.821 176.000 0.210 0.000 1.029 32 Q CA 0.069 55.938 55.803 0.110 0.000 0.896 32 Q CB 0.581 29.384 28.738 0.108 0.000 1.182 32 Q HN 0.095 nan 8.270 nan 0.000 0.385 33 Q N 2.898 122.788 119.800 0.151 0.000 2.349 33 Q HA 0.154 4.494 4.340 -0.000 0.000 0.254 33 Q C -0.571 175.579 176.000 0.251 0.000 0.980 33 Q CA -0.019 55.906 55.803 0.202 0.000 0.924 33 Q CB 0.630 29.444 28.738 0.126 0.000 1.209 33 Q HN 0.544 nan 8.270 nan 0.000 0.445 34 H N 3.691 122.880 119.070 0.198 0.000 2.969 34 H HA 0.305 4.861 4.556 -0.000 0.000 0.269 34 H C -0.063 175.480 175.328 0.359 0.000 1.223 34 H CA -0.162 56.095 56.048 0.347 0.000 1.400 34 H CB 0.367 30.323 29.762 0.322 0.000 1.500 34 H HN 0.407 nan 8.280 nan 0.000 0.486 35 I N 4.223 125.085 120.570 0.487 0.000 2.339 35 I HA 0.215 4.385 4.170 -0.000 0.000 0.290 35 I C -0.075 176.387 176.117 0.575 0.000 0.994 35 I CA -0.406 61.195 61.300 0.501 0.000 1.191 35 I CB 1.131 39.464 38.000 0.554 0.000 1.343 35 I HN 0.306 nan 8.210 nan 0.000 0.458 36 K N 6.757 127.433 120.400 0.459 0.000 2.324 36 K HA 0.645 4.965 4.320 -0.000 0.000 0.253 36 K C -1.242 175.474 176.600 0.192 0.000 0.932 36 K CA -0.723 55.689 56.287 0.207 0.000 0.799 36 K CB 2.998 35.466 32.500 -0.053 0.000 1.154 36 K HN 0.464 nan 8.250 nan 0.000 0.425 37 L N 3.986 125.186 121.223 -0.038 0.000 2.325 37 L HA 0.535 4.875 4.340 -0.000 0.000 0.281 37 L C -1.593 175.063 176.870 -0.358 0.000 1.004 37 L CA -0.675 54.040 54.840 -0.208 0.000 0.823 37 L CB 0.570 42.620 42.059 -0.015 0.000 1.236 37 L HN 0.509 nan 8.230 nan 0.000 0.415 38 F N 4.992 124.868 119.950 -0.123 0.000 2.480 38 F HA 0.558 5.085 4.527 -0.000 0.000 0.329 38 F C 0.009 175.769 175.800 -0.065 0.000 1.091 38 F CA -0.534 57.431 58.000 -0.059 0.000 0.972 38 F CB 1.814 40.787 39.000 -0.044 0.000 1.150 38 F HN 0.188 nan 8.300 nan 0.000 0.467 39 I N 2.161 122.821 120.570 0.150 0.000 2.406 39 I HA 0.570 4.740 4.170 -0.000 0.000 0.290 39 I C 0.626 176.789 176.117 0.077 0.000 0.999 39 I CA -0.363 60.990 61.300 0.088 0.000 1.124 39 I CB 1.255 39.306 38.000 0.086 0.000 1.289 39 I HN 0.839 nan 8.210 nan 0.000 0.441 40 G N 5.602 114.426 108.800 0.041 0.000 2.574 40 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.286 40 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.286 40 G C 0.259 175.174 174.900 0.026 0.000 1.212 40 G CA 0.350 45.464 45.100 0.024 0.000 0.979 40 G HN 0.655 nan 8.290 nan 0.000 0.557 41 D N 0.879 121.291 120.400 0.020 0.000 2.342 41 D HA 0.277 4.917 4.640 -0.000 0.000 0.221 41 D C 1.221 177.535 176.300 0.023 0.000 1.101 41 D CA 0.797 54.801 54.000 0.006 0.000 0.837 41 D CB 0.419 41.218 40.800 -0.003 0.000 0.938 41 D HN 0.449 nan 8.370 nan 0.000 0.508 42 S N 0.587 116.325 115.700 0.064 0.000 2.560 42 S HA -0.044 4.426 4.470 -0.000 0.000 0.284 42 S C 1.150 175.831 174.600 0.135 0.000 1.327 42 S CA -0.068 58.188 58.200 0.094 0.000 1.055 42 S CB 1.557 64.823 63.200 0.111 0.000 0.868 42 S HN -0.127 nan 8.310 nan 0.000 0.506 43 Q N 1.552 121.416 119.800 0.106 0.000 2.398 43 Q HA 0.257 4.597 4.340 -0.000 0.000 0.204 43 Q C -0.130 176.019 176.000 0.248 0.000 0.932 43 Q CA 0.946 56.811 55.803 0.102 0.000 0.916 43 Q CB 0.267 29.028 28.738 0.039 0.000 1.024 43 Q HN 0.651 nan 8.270 nan 0.000 0.504 44 E N 1.190 121.520 120.200 0.217 0.000 2.231 44 E HA 0.292 4.642 4.350 -0.000 0.000 0.277 44 E C -2.345 174.298 176.600 0.071 0.000 0.999 44 E CA -2.288 54.208 56.400 0.160 0.000 0.827 44 E CB 1.009 30.741 29.700 0.054 0.000 1.101 44 E HN 0.072 nan 8.360 nan 0.000 0.393 45 P HA 0.071 nan 4.420 nan 0.000 0.271 45 P C -0.042 177.100 177.300 -0.263 0.000 1.216 45 P CA 0.000 62.703 63.100 -0.662 0.000 0.776 45 P CB 0.966 32.175 31.700 -0.818 0.000 0.881 46 A N 2.524 125.221 122.820 -0.205 0.000 2.016 46 A HA 0.364 4.684 4.320 -0.000 0.000 0.217 46 A C 1.037 178.578 177.584 -0.070 0.000 1.162 46 A CA 1.362 53.348 52.037 -0.084 0.000 0.662 46 A CB -0.423 18.561 19.000 -0.026 0.000 0.812 46 A HN 0.738 nan 8.150 nan 0.000 0.450 47 A N -1.751 121.024 122.820 -0.076 0.000 2.547 47 A HA 0.589 4.909 4.320 -0.000 0.000 0.297 47 A C -1.582 175.957 177.584 -0.075 0.000 1.056 47 A CA -0.360 51.640 52.037 -0.061 0.000 0.688 47 A CB 0.961 20.051 19.000 0.150 0.000 1.282 47 A HN 0.887 nan 8.150 nan 0.000 0.400 48 Y N 2.959 122.955 120.300 -0.507 0.000 2.401 48 Y HA 0.642 5.192 4.550 -0.000 0.000 0.330 48 Y C -1.437 173.960 175.900 -0.838 0.000 1.071 48 Y CA -1.122 56.711 58.100 -0.446 0.000 1.049 48 Y CB 1.278 39.569 38.460 -0.283 0.000 1.239 48 Y HN 0.782 nan 8.280 nan 0.000 0.437 49 H N 4.607 123.400 119.070 -0.460 0.000 2.806 49 H HA 0.390 4.946 4.556 -0.000 0.000 0.367 49 H C -1.280 173.757 175.328 -0.485 0.000 1.136 49 H CA -1.028 54.651 56.048 -0.615 0.000 1.178 49 H CB 2.775 32.194 29.762 -0.570 0.000 1.718 49 H HN 0.586 nan 8.280 nan 0.000 0.540 50 K N 3.783 123.933 120.400 -0.417 0.000 2.389 50 K HA 0.472 4.792 4.320 -0.000 0.000 0.261 50 K C -1.366 175.137 176.600 -0.161 0.000 1.014 50 K CA -0.370 55.707 56.287 -0.350 0.000 0.920 50 K CB 0.333 32.511 32.500 -0.537 0.000 1.149 50 K HN 0.424 nan 8.250 nan 0.000 0.444 51 L N 2.967 124.159 121.223 -0.052 0.000 2.370 51 L HA 0.540 4.880 4.340 -0.000 0.000 0.266 51 L C 0.179 177.063 176.870 0.023 0.000 1.002 51 L CA -0.908 53.931 54.840 -0.002 0.000 0.818 51 L CB 2.239 44.325 42.059 0.045 0.000 1.325 51 L HN 0.723 nan 8.230 nan 0.000 0.418 52 T N -3.445 111.121 114.554 0.020 0.000 2.841 52 T HA 0.281 4.631 4.350 -0.000 0.000 0.276 52 T C 0.909 175.634 174.700 0.042 0.000 1.003 52 T CA -0.315 61.801 62.100 0.028 0.000 0.995 52 T CB 1.487 70.363 68.868 0.014 0.000 1.260 52 T HN 0.491 nan 8.240 nan 0.000 0.581 53 T N 0.884 115.463 114.554 0.042 0.000 2.720 53 T HA -0.138 4.212 4.350 -0.000 0.000 0.268 53 T C 1.996 176.722 174.700 0.044 0.000 1.037 53 T CA 1.962 64.096 62.100 0.056 0.000 1.144 53 T CB -0.461 68.434 68.868 0.044 0.000 0.864 53 T HN 0.769 nan 8.240 nan 0.000 0.444 54 R N 1.162 121.677 120.500 0.025 0.000 2.285 54 R HA -0.029 4.311 4.340 -0.000 0.000 0.213 54 R C 1.092 177.398 176.300 0.010 0.000 1.068 54 R CA 1.347 57.456 56.100 0.014 0.000 1.004 54 R CB -0.209 30.095 30.300 0.006 0.000 0.873 54 R HN 0.258 nan 8.270 nan 0.000 0.467 55 D N 0.725 121.134 120.400 0.014 0.000 2.323 55 D HA 0.091 4.731 4.640 -0.000 0.000 0.209 55 D C 1.124 177.429 176.300 0.007 0.000 0.973 55 D CA 1.167 55.169 54.000 0.003 0.000 0.874 55 D CB 0.335 41.132 40.800 -0.005 0.000 0.930 55 D HN 0.475 nan 8.370 nan 0.000 0.521 56 G N 1.847 110.665 108.800 0.030 0.000 2.601 56 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.252 56 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.252 56 G C -2.382 172.551 174.900 0.056 0.000 1.294 56 G CA -0.309 44.809 45.100 0.031 0.000 0.912 56 G HN 0.144 nan 8.290 nan 0.000 0.574 57 P HA 0.574 nan 4.420 nan 0.000 0.282 57 P C -0.775 176.522 177.300 -0.006 0.000 1.259 57 P CA -0.413 62.722 63.100 0.059 0.000 0.826 57 P CB 1.283 32.983 31.700 -0.000 0.000 1.064 58 R N 0.792 121.290 120.500 -0.002 0.000 2.750 58 R HA 0.481 4.821 4.340 -0.000 0.000 0.281 58 R C -0.433 175.886 176.300 0.032 0.000 0.972 58 R CA -0.706 55.288 56.100 -0.176 0.000 0.912 58 R CB 2.102 31.938 30.300 -0.774 0.000 1.187 58 R HN 0.595 nan 8.270 nan 0.000 0.464 59 E N 1.190 121.395 120.200 0.009 0.000 2.224 59 E HA 0.593 4.943 4.350 -0.000 0.000 0.265 59 E C -1.411 175.260 176.600 0.119 0.000 0.878 59 E CA -0.571 55.903 56.400 0.124 0.000 0.759 59 E CB 1.814 31.558 29.700 0.074 0.000 1.164 59 E HN 0.696 nan 8.360 nan 0.000 0.414 60 A N 3.173 126.131 122.820 0.229 0.000 2.320 60 A HA 0.656 4.976 4.320 -0.000 0.000 0.334 60 A C -0.579 177.010 177.584 0.009 0.000 1.147 60 A CA -0.556 51.568 52.037 0.144 0.000 0.820 60 A CB 1.749 20.905 19.000 0.259 0.000 1.218 60 A HN 0.566 nan 8.150 nan 0.000 0.482 61 T N 2.332 116.841 114.554 -0.075 0.000 2.809 61 T HA 0.619 4.969 4.350 -0.000 0.000 0.284 61 T C -0.503 174.036 174.700 -0.268 0.000 0.992 61 T CA -0.013 61.982 62.100 -0.175 0.000 0.957 61 T CB 0.212 69.026 68.868 -0.091 0.000 0.942 61 T HN 0.483 nan 8.240 nan 0.000 0.439 62 L N 2.532 123.429 121.223 -0.543 0.000 2.341 62 L HA 0.652 4.992 4.340 -0.000 0.000 0.254 62 L C -0.256 176.349 176.870 -0.441 0.000 1.040 62 L CA -1.192 53.328 54.840 -0.533 0.000 0.837 62 L CB 2.008 43.638 42.059 -0.715 0.000 1.425 62 L HN 0.447 nan 8.230 nan 0.000 0.414 63 N N -0.424 118.200 118.700 -0.127 0.000 2.372 63 N HA 0.145 4.885 4.740 -0.000 0.000 0.291 63 N C 0.495 176.147 175.510 0.235 0.000 1.024 63 N CA -0.099 52.989 53.050 0.064 0.000 0.873 63 N CB 2.100 40.600 38.487 0.021 0.000 1.206 63 N HN 0.697 nan 8.380 nan 0.000 0.486 64 S N 2.088 117.948 115.700 0.268 0.000 2.507 64 S HA 0.059 4.529 4.470 -0.000 0.000 0.235 64 S C 1.409 176.022 174.600 0.022 0.000 0.988 64 S CA 0.677 58.936 58.200 0.099 0.000 0.944 64 S CB -0.626 62.476 63.200 -0.163 0.000 0.762 64 S HN 0.980 nan 8.310 nan 0.000 0.526 65 G N 3.659 112.479 108.800 0.034 0.000 2.629 65 G HA2 -0.499 3.461 3.960 -0.000 0.000 0.313 65 G HA3 -0.499 3.461 3.960 -0.000 0.000 0.313 65 G C 0.543 175.438 174.900 -0.008 0.000 1.217 65 G CA 0.587 45.696 45.100 0.015 0.000 0.994 65 G HN 0.859 nan 8.290 nan 0.000 0.549 66 N N 2.639 121.333 118.700 -0.010 0.000 2.521 66 N HA 0.340 5.080 4.740 -0.000 0.000 0.188 66 N C 1.712 177.200 175.510 -0.038 0.000 1.146 66 N CA 1.834 54.873 53.050 -0.019 0.000 0.893 66 N CB 0.019 38.500 38.487 -0.010 0.000 0.975 66 N HN 2.374 nan 8.380 nan 0.000 0.451 67 G N -0.812 107.950 108.800 -0.063 0.000 2.218 67 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.216 67 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.216 67 G C -0.412 174.419 174.900 -0.114 0.000 0.994 67 G CA -0.149 44.884 45.100 -0.113 0.000 0.637 67 G HN 0.317 nan 8.290 nan 0.000 0.505 68 K N 0.969 121.331 120.400 -0.064 0.000 2.262 68 K HA 0.657 4.977 4.320 -0.000 0.000 0.282 68 K C 0.009 176.586 176.600 -0.037 0.000 1.066 68 K CA -0.270 55.995 56.287 -0.037 0.000 0.901 68 K CB 1.202 33.692 32.500 -0.016 0.000 1.089 68 K HN 0.412 nan 8.250 nan 0.000 0.476 69 I N 2.648 123.199 120.570 -0.030 0.000 2.406 69 I HA 0.380 4.550 4.170 -0.000 0.000 0.290 69 I C 0.142 176.269 176.117 0.016 0.000 0.999 69 I CA -0.790 60.474 61.300 -0.060 0.000 1.124 69 I CB 1.830 39.718 38.000 -0.187 0.000 1.289 69 I HN 0.273 nan 8.210 nan 0.000 0.441 70 R N 5.229 125.705 120.500 -0.040 0.000 2.599 70 R HA 0.654 4.994 4.340 -0.000 0.000 0.295 70 R C -1.732 174.555 176.300 -0.021 0.000 0.963 70 R CA -0.533 55.594 56.100 0.046 0.000 0.883 70 R CB 1.679 32.023 30.300 0.074 0.000 1.171 70 R HN 0.358 nan 8.270 nan 0.000 0.450 71 F N 1.182 121.289 119.950 0.262 0.000 2.507 71 F HA 0.438 4.965 4.527 0.000 0.000 0.327 71 F C 0.042 175.992 175.800 0.251 0.000 1.068 71 F CA -0.480 57.687 58.000 0.278 0.000 0.965 71 F CB 2.172 41.309 39.000 0.229 0.000 1.192 71 F HN 0.342 nan 8.300 nan 0.000 0.476 72 E N 1.210 121.718 120.200 0.514 0.000 2.275 72 E HA 0.593 4.943 4.350 -0.000 0.000 0.270 72 E C -1.648 175.150 176.600 0.331 0.000 0.882 72 E CA -0.807 55.806 56.400 0.354 0.000 0.758 72 E CB 2.928 32.846 29.700 0.364 0.000 1.195 72 E HN 0.251 nan 8.360 nan 0.000 0.419 73 V N 1.888 121.942 119.914 0.232 0.000 2.444 73 V HA 0.423 4.543 4.120 -0.000 0.000 0.294 73 V C -0.395 175.790 176.094 0.151 0.000 1.022 73 V CA -0.634 61.789 62.300 0.206 0.000 0.850 73 V CB 1.657 33.568 31.823 0.147 0.000 0.992 73 V HN 0.562 nan 8.190 nan 0.000 0.426 74 S N 3.901 119.700 115.700 0.165 0.000 2.500 74 S HA 0.859 5.329 4.470 -0.000 0.000 0.301 74 S C -1.007 173.628 174.600 0.058 0.000 1.092 74 S CA -0.414 57.829 58.200 0.071 0.000 1.030 74 S CB 1.564 64.772 63.200 0.012 0.000 1.031 74 S HN 0.527 nan 8.310 nan 0.000 0.483 75 V N 5.251 125.180 119.914 0.025 0.000 2.623 75 V HA 0.481 4.601 4.120 -0.000 0.000 0.304 75 V C -0.462 175.639 176.094 0.012 0.000 1.054 75 V CA -1.083 61.246 62.300 0.049 0.000 0.882 75 V CB 1.682 33.561 31.823 0.094 0.000 1.002 75 V HN 1.014 nan 8.190 nan 0.000 0.424 76 N N 3.161 121.856 118.700 -0.007 0.000 2.716 76 N HA -0.211 4.529 4.740 -0.000 0.000 0.250 76 N C 1.162 176.650 175.510 -0.037 0.000 1.033 76 N CA 1.571 54.618 53.050 -0.005 0.000 0.727 76 N CB -0.978 37.539 38.487 0.051 0.000 0.950 76 N HN 1.728 nan 8.380 nan 0.000 0.541 77 G N -1.151 107.588 108.800 -0.101 0.000 2.225 77 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.267 77 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.267 77 G C -0.087 174.788 174.900 -0.042 0.000 1.024 77 G CA 1.012 46.062 45.100 -0.083 0.000 0.784 77 G HN 0.583 nan 8.290 nan 0.000 0.507 78 K N 0.398 120.781 120.400 -0.027 0.000 2.371 78 K HA 0.498 4.817 4.320 -0.000 0.000 0.251 78 K C -2.667 173.933 176.600 0.001 0.000 0.934 78 K CA -2.103 54.177 56.287 -0.011 0.000 0.798 78 K CB 3.032 35.528 32.500 -0.007 0.000 1.204 78 K HN -0.008 nan 8.250 nan 0.000 0.427 79 P HA 0.091 nan 4.420 nan 0.000 0.275 79 P C -0.721 176.591 177.300 0.020 0.000 1.227 79 P CA -0.290 62.825 63.100 0.025 0.000 0.781 79 P CB 0.972 32.687 31.700 0.024 0.000 0.906 80 S N 1.097 116.815 115.700 0.031 0.000 2.584 80 S HA 0.461 4.931 4.470 -0.000 0.000 0.273 80 S C 0.481 175.089 174.600 0.012 0.000 1.311 80 S CA -0.486 57.716 58.200 0.005 0.000 1.034 80 S CB 0.589 63.791 63.200 0.004 0.000 0.939 80 S HN 0.638 nan 8.310 nan 0.000 0.513 81 A N 2.616 125.429 122.820 -0.013 0.000 2.498 81 A HA 0.493 4.813 4.320 -0.000 0.000 0.239 81 A C 0.726 178.367 177.584 0.094 0.000 1.068 81 A CA -0.216 51.852 52.037 0.052 0.000 0.766 81 A CB -0.270 18.777 19.000 0.079 0.000 1.003 81 A HN 0.837 nan 8.150 nan 0.000 0.497 82 T N -0.618 114.022 114.554 0.143 0.000 2.916 82 T HA 0.735 5.085 4.350 -0.000 0.000 0.292 82 T C -1.070 173.714 174.700 0.139 0.000 1.064 82 T CA -0.705 61.477 62.100 0.136 0.000 1.011 82 T CB 2.046 70.962 68.868 0.079 0.000 1.152 82 T HN 0.595 nan 8.240 nan 0.000 0.510 83 D N -0.887 119.573 120.400 0.100 0.000 2.583 83 D HA 0.730 5.370 4.640 -0.000 0.000 0.248 83 D C -1.463 174.843 176.300 0.009 0.000 1.209 83 D CA -0.324 53.693 54.000 0.028 0.000 0.848 83 D CB 2.297 43.092 40.800 -0.009 0.000 1.431 83 D HN 1.065 nan 8.370 nan 0.000 0.436 84 A N 1.091 123.898 122.820 -0.022 0.000 2.606 84 A HA 0.895 5.215 4.320 -0.000 0.000 0.293 84 A C -1.185 176.411 177.584 0.019 0.000 1.082 84 A CA -0.731 51.302 52.037 -0.005 0.000 0.685 84 A CB 1.691 20.590 19.000 -0.169 0.000 1.284 84 A HN 0.645 nan 8.150 nan 0.000 0.408 85 R N 0.302 120.881 120.500 0.132 0.000 2.781 85 R HA 0.819 5.159 4.340 -0.000 0.000 0.269 85 R C -1.874 174.597 176.300 0.285 0.000 1.025 85 R CA -0.885 55.300 56.100 0.142 0.000 0.914 85 R CB 0.925 31.278 30.300 0.089 0.000 1.236 85 R HN 0.494 nan 8.270 nan 0.000 0.465 86 L N 0.727 122.089 121.223 0.232 0.000 2.343 86 L HA 0.738 5.078 4.340 -0.000 0.000 0.275 86 L C -0.084 176.875 176.870 0.148 0.000 1.056 86 L CA -0.836 54.149 54.840 0.242 0.000 0.804 86 L CB 1.982 44.177 42.059 0.227 0.000 1.203 86 L HN 0.975 nan 8.230 nan 0.000 0.440 87 A N 2.955 125.860 122.820 0.141 0.000 3.453 87 A HA 0.453 4.773 4.320 -0.000 0.000 0.262 87 A C -2.537 175.121 177.584 0.124 0.000 1.026 87 A CA -0.939 51.153 52.037 0.092 0.000 0.938 87 A CB -0.207 18.821 19.000 0.047 0.000 1.246 87 A HN 0.381 nan 8.150 nan 0.000 0.546 88 P HA 0.297 nan 4.420 nan 0.000 0.271 88 P C -0.418 176.922 177.300 0.067 0.000 1.218 88 P CA 0.237 63.373 63.100 0.061 0.000 0.780 88 P CB 1.066 32.754 31.700 -0.020 0.000 0.901 89 I N 3.207 123.844 120.570 0.112 0.000 2.328 89 I HA 0.214 4.384 4.170 -0.000 0.000 0.287 89 I C 0.317 176.411 176.117 -0.038 0.000 1.012 89 I CA -0.392 60.949 61.300 0.068 0.000 1.195 89 I CB 0.544 38.649 38.000 0.176 0.000 1.350 89 I HN 0.160 nan 8.210 nan 0.000 0.464 90 N N 5.763 124.371 118.700 -0.153 0.000 2.446 90 N HA 0.536 5.276 4.740 -0.000 0.000 0.265 90 N C -0.170 175.044 175.510 -0.494 0.000 0.975 90 N CA -0.194 52.669 53.050 -0.311 0.000 0.928 90 N CB 2.594 40.969 38.487 -0.187 0.000 1.160 90 N HN 0.757 nan 8.380 nan 0.000 0.495 91 G N 0.869 109.015 108.800 -1.090 0.000 3.105 91 G HA2 0.582 4.542 3.960 -0.000 0.000 0.277 91 G HA3 0.582 4.542 3.960 -0.000 0.000 0.277 91 G C -1.050 173.369 174.900 -0.801 0.000 1.375 91 G CA -0.511 44.011 45.100 -0.964 0.000 0.962 91 G HN 0.278 nan 8.290 nan 0.000 0.541 92 K N 0.284 120.538 120.400 -0.244 0.000 2.371 92 K HA 0.393 4.713 4.320 -0.000 0.000 0.251 92 K C -0.650 176.115 176.600 0.276 0.000 0.934 92 K CA -0.737 55.563 56.287 0.022 0.000 0.798 92 K CB 2.979 35.481 32.500 0.003 0.000 1.204 92 K HN 0.320 nan 8.250 nan 0.000 0.427 93 K N 0.303 120.871 120.400 0.279 0.000 2.149 93 K HA 0.016 4.336 4.320 -0.000 0.000 0.245 93 K C 1.333 177.995 176.600 0.104 0.000 1.024 93 K CA 0.103 56.501 56.287 0.185 0.000 0.899 93 K CB 0.497 33.077 32.500 0.134 0.000 1.038 93 K HN 0.703 nan 8.250 nan 0.000 0.496 94 S N 0.720 116.461 115.700 0.069 0.000 2.374 94 S HA -0.232 4.238 4.470 -0.000 0.000 0.227 94 S C 1.305 175.928 174.600 0.037 0.000 1.037 94 S CA 1.838 60.065 58.200 0.045 0.000 1.024 94 S CB -0.643 62.575 63.200 0.029 0.000 0.861 94 S HN 0.816 nan 8.310 nan 0.000 0.456 95 D N 0.970 121.393 120.400 0.037 0.000 2.378 95 D HA 0.238 4.878 4.640 -0.000 0.000 0.227 95 D C 1.396 177.715 176.300 0.031 0.000 1.012 95 D CA 0.732 54.751 54.000 0.030 0.000 0.905 95 D CB -0.875 39.942 40.800 0.027 0.000 0.895 95 D HN 0.652 nan 8.370 nan 0.000 0.532 96 G N -0.375 108.449 108.800 0.040 0.000 2.175 96 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.244 96 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.244 96 G C 0.388 175.307 174.900 0.031 0.000 0.982 96 G CA 0.307 45.425 45.100 0.030 0.000 0.641 96 G HN 0.811 nan 8.290 nan 0.000 0.527 97 S N 1.142 116.870 115.700 0.047 0.000 2.601 97 S HA 0.749 5.219 4.470 -0.000 0.000 0.271 97 S C -1.876 172.764 174.600 0.066 0.000 1.305 97 S CA -0.923 57.305 58.200 0.047 0.000 1.022 97 S CB 2.554 65.786 63.200 0.053 0.000 0.940 97 S HN 0.384 nan 8.310 nan 0.000 0.525 98 P HA 0.523 nan 4.420 nan 0.000 0.281 98 P C -1.079 176.284 177.300 0.105 0.000 1.264 98 P CA -0.595 62.500 63.100 -0.008 0.000 0.824 98 P CB 0.515 32.184 31.700 -0.051 0.000 1.092 99 F N -2.486 117.463 119.950 -0.001 0.000 2.613 99 F HA 0.818 5.345 4.527 -0.000 0.000 0.314 99 F C -1.176 174.617 175.800 -0.012 0.000 1.075 99 F CA -0.853 57.143 58.000 -0.005 0.000 0.945 99 F CB 1.379 40.377 39.000 -0.004 0.000 1.310 99 F HN 0.096 nan 8.300 nan 0.000 0.467 100 T N 1.895 116.551 114.554 0.171 0.000 2.971 100 T HA 0.601 4.951 4.350 -0.000 0.000 0.304 100 T C -1.477 173.272 174.700 0.082 0.000 1.038 100 T CA -0.637 61.492 62.100 0.049 0.000 1.007 100 T CB 1.840 70.690 68.868 -0.031 0.000 1.055 100 T HN 0.621 nan 8.240 nan 0.000 0.451 101 V N 4.228 124.184 119.914 0.069 0.000 2.448 101 V HA 0.491 4.611 4.120 -0.000 0.000 0.295 101 V C -0.187 175.728 176.094 -0.298 0.000 1.025 101 V CA -1.078 61.164 62.300 -0.097 0.000 0.859 101 V CB 1.715 33.582 31.823 0.074 0.000 0.988 101 V HN 0.775 nan 8.190 nan 0.000 0.431 102 N N 3.612 121.843 118.700 -0.781 0.000 2.456 102 N HA 0.642 5.382 4.740 -0.000 0.000 0.288 102 N C -1.248 173.500 175.510 -1.270 0.000 1.059 102 N CA -0.094 52.298 53.050 -1.096 0.000 0.946 102 N CB 1.994 39.215 38.487 -2.110 0.000 1.150 102 N HN 0.480 nan 8.380 nan 0.000 0.479 103 F N -0.457 119.176 119.950 -0.528 0.000 2.565 103 F HA 0.531 5.058 4.527 0.000 0.000 0.313 103 F C 0.802 176.544 175.800 -0.095 0.000 1.091 103 F CA -0.879 56.973 58.000 -0.247 0.000 0.915 103 F CB 2.240 41.180 39.000 -0.100 0.000 1.208 103 F HN 0.330 nan 8.300 nan 0.000 0.453 104 G N 2.293 111.197 108.800 0.174 0.000 2.482 104 G HA2 0.796 4.756 3.960 -0.000 0.000 0.317 104 G HA3 0.796 4.756 3.960 -0.000 0.000 0.317 104 G C -1.509 173.465 174.900 0.124 0.000 1.241 104 G CA -0.710 44.458 45.100 0.114 0.000 0.967 104 G HN 0.561 nan 8.290 nan 0.000 0.482 105 I N 0.874 121.610 120.570 0.277 0.000 2.533 105 I HA 0.429 4.599 4.170 -0.000 0.000 0.290 105 I C -0.711 175.551 176.117 0.242 0.000 1.056 105 I CA -1.060 60.352 61.300 0.187 0.000 1.057 105 I CB 2.518 40.599 38.000 0.135 0.000 1.240 105 I HN 0.109 nan 8.210 nan 0.000 0.423 106 V N 6.096 126.041 119.914 0.053 0.000 2.604 106 V HA 0.636 4.756 4.120 -0.000 0.000 0.305 106 V C -0.176 175.858 176.094 -0.100 0.000 1.043 106 V CA -0.684 61.599 62.300 -0.027 0.000 0.888 106 V CB 2.200 33.882 31.823 -0.235 0.000 0.995 106 V HN 0.560 nan 8.190 nan 0.000 0.429 107 V N 1.523 121.418 119.914 -0.032 0.000 3.126 107 V HA 1.088 5.208 4.120 -0.000 0.000 0.314 107 V C -0.365 175.753 176.094 0.040 0.000 1.138 107 V CA -0.509 61.782 62.300 -0.014 0.000 1.034 107 V CB 2.166 34.016 31.823 0.045 0.000 1.075 107 V HN 1.137 nan 8.190 nan 0.000 0.442 108 S N 0.383 116.097 115.700 0.023 0.000 2.565 108 S HA 0.766 5.236 4.470 -0.000 0.000 0.269 108 S C -1.280 173.200 174.600 -0.199 0.000 1.153 108 S CA -0.563 57.622 58.200 -0.025 0.000 0.835 108 S CB 1.973 65.160 63.200 -0.023 0.000 1.122 108 S HN 1.450 nan 8.310 nan 0.000 0.462 109 E N 0.711 120.670 120.200 -0.401 0.000 2.218 109 E HA 0.453 4.803 4.350 -0.000 0.000 0.263 109 E C -0.526 175.926 176.600 -0.245 0.000 0.879 109 E CA -0.575 55.505 56.400 -0.535 0.000 0.762 109 E CB 1.403 30.352 29.700 -1.251 0.000 1.166 109 E HN 0.671 nan 8.360 nan 0.000 0.415 110 D N 3.421 123.757 120.400 -0.105 0.000 2.339 110 D HA 0.178 4.818 4.640 -0.000 0.000 0.217 110 D C 0.862 177.179 176.300 0.028 0.000 1.050 110 D CA 0.353 54.357 54.000 0.007 0.000 0.856 110 D CB 0.141 40.989 40.800 0.079 0.000 0.922 110 D HN 0.674 nan 8.370 nan 0.000 0.518 111 G N 0.248 109.013 108.800 -0.059 0.000 2.207 111 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.216 111 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.216 111 G C 0.346 175.026 174.900 -0.366 0.000 1.053 111 G CA 0.059 45.059 45.100 -0.167 0.000 0.764 111 G HN 0.508 nan 8.290 nan 0.000 0.495 112 H N -0.461 118.583 119.070 -0.044 0.000 3.360 112 H HA 0.203 4.759 4.556 -0.000 0.000 0.262 112 H C 0.893 176.212 175.328 -0.015 0.000 1.149 112 H CA 1.085 57.120 56.048 -0.022 0.000 1.181 112 H CB 1.363 31.116 29.762 -0.016 0.000 1.564 112 H HN 0.704 nan 8.280 nan 0.000 0.565 113 D N -1.241 119.193 120.400 0.056 0.000 3.734 113 D HA 0.081 4.721 4.640 -0.000 0.000 0.350 113 D C -0.169 176.151 176.300 0.033 0.000 1.511 113 D CA -0.481 53.546 54.000 0.045 0.000 0.956 113 D CB 0.284 41.119 40.800 0.058 0.000 1.470 113 D HN -0.190 nan 8.370 nan 0.000 0.598 114 S N -0.700 115.045 115.700 0.074 0.000 2.843 114 S HA 0.185 4.655 4.470 -0.000 0.000 0.249 114 S C 0.032 174.772 174.600 0.234 0.000 1.047 114 S CA -0.043 58.255 58.200 0.163 0.000 1.042 114 S CB -0.071 63.224 63.200 0.159 0.000 0.936 114 S HN 0.515 nan 8.310 nan 0.000 0.531 115 D N 0.427 120.906 120.400 0.132 0.000 2.289 115 D HA -0.082 4.558 4.640 -0.000 0.000 0.207 115 D C 0.199 176.626 176.300 0.212 0.000 0.966 115 D CA 0.209 54.294 54.000 0.142 0.000 0.868 115 D CB -0.486 40.361 40.800 0.078 0.000 0.943 115 D HN 0.311 nan 8.370 nan 0.000 0.514 116 Y N 0.314 120.622 120.300 0.012 0.000 4.177 116 Y HA -0.274 4.276 4.550 -0.000 0.000 0.227 116 Y C 0.515 176.407 175.900 -0.014 0.000 1.154 116 Y CA 0.795 58.895 58.100 0.001 0.000 1.887 116 Y CB -2.442 36.017 38.460 -0.002 0.000 1.594 116 Y HN 0.387 nan 8.280 nan 0.000 0.668 117 N N -2.022 116.701 118.700 0.039 0.000 2.200 117 N HA 0.082 4.822 4.740 -0.000 0.000 0.224 117 N C 0.616 176.096 175.510 -0.050 0.000 1.179 117 N CA 0.516 53.569 53.050 0.005 0.000 0.877 117 N CB 0.261 38.772 38.487 0.039 0.000 1.072 117 N HN 0.220 nan 8.380 nan 0.000 0.519 118 D N 0.590 120.956 120.400 -0.057 0.000 2.103 118 D HA 0.050 4.690 4.640 -0.000 0.000 0.199 118 D C 0.564 176.829 176.300 -0.059 0.000 0.978 118 D CA 1.293 55.267 54.000 -0.044 0.000 0.829 118 D CB -0.088 40.690 40.800 -0.037 0.000 0.981 118 D HN 0.412 nan 8.370 nan 0.000 0.464 119 G N 0.307 109.059 108.800 -0.081 0.000 2.644 119 G HA2 0.590 4.550 3.960 -0.000 0.000 0.300 119 G HA3 0.590 4.550 3.960 -0.000 0.000 0.300 119 G C -0.773 174.013 174.900 -0.191 0.000 1.395 119 G CA -0.412 44.636 45.100 -0.087 0.000 0.964 119 G HN -0.012 nan 8.290 nan 0.000 0.511 120 I N 1.828 122.178 120.570 -0.368 0.000 2.545 120 I HA 0.501 4.671 4.170 -0.000 0.000 0.292 120 I C -0.624 175.218 176.117 -0.458 0.000 1.040 120 I CA -1.185 59.814 61.300 -0.502 0.000 1.068 120 I CB 2.648 40.112 38.000 -0.893 0.000 1.251 120 I HN 0.103 nan 8.210 nan 0.000 0.424 121 V N 6.160 125.836 119.914 -0.397 0.000 2.656 121 V HA 0.471 4.591 4.120 -0.000 0.000 0.307 121 V C -0.432 175.547 176.094 -0.192 0.000 1.051 121 V CA -0.722 61.338 62.300 -0.401 0.000 0.893 121 V CB 2.407 33.794 31.823 -0.727 0.000 0.999 121 V HN 0.382 nan 8.190 nan 0.000 0.426 122 V N 5.707 125.609 119.914 -0.021 0.000 2.448 122 V HA 0.510 4.630 4.120 -0.000 0.000 0.295 122 V C -0.229 175.940 176.094 0.125 0.000 1.025 122 V CA -0.487 61.874 62.300 0.102 0.000 0.859 122 V CB 1.679 33.639 31.823 0.228 0.000 0.988 122 V HN 0.639 nan 8.190 nan 0.000 0.431 123 L N 4.455 125.750 121.223 0.121 0.000 2.343 123 L HA 0.699 5.039 4.340 -0.000 0.000 0.275 123 L C -0.155 176.842 176.870 0.212 0.000 1.056 123 L CA -0.308 54.656 54.840 0.208 0.000 0.804 123 L CB 1.392 43.492 42.059 0.068 0.000 1.203 123 L HN 0.556 nan 8.230 nan 0.000 0.440 124 Q N 3.050 122.993 119.800 0.238 0.000 2.284 124 Q HA 0.389 4.729 4.340 -0.000 0.000 0.269 124 Q C -2.121 173.981 176.000 0.169 0.000 1.026 124 Q CA -0.561 55.152 55.803 -0.151 0.000 0.831 124 Q CB 2.850 31.411 28.738 -0.294 0.000 1.322 124 Q HN 0.687 nan 8.270 nan 0.000 0.419 125 W N 2.851 124.003 121.300 -0.246 0.000 3.066 125 W HA 0.767 5.427 4.660 0.000 0.000 0.330 125 W C -2.982 173.460 176.519 -0.128 0.000 1.253 125 W CA -1.669 55.614 57.345 -0.103 0.000 1.187 125 W CB 0.350 29.803 29.460 -0.011 0.000 1.434 125 W HN 0.331 nan 8.180 nan 0.000 0.572 126 P HA 0.377 nan 4.420 nan 0.000 0.276 126 P C -0.320 177.039 177.300 0.098 0.000 1.261 126 P CA -0.154 63.063 63.100 0.196 0.000 0.800 126 P CB 1.962 33.750 31.700 0.147 0.000 1.066 127 I N -3.990 116.643 120.570 0.106 0.000 3.449 127 I HA 0.866 5.036 4.170 -0.000 0.000 0.294 127 I C 0.325 176.465 176.117 0.039 0.000 1.163 127 I CA -0.804 60.532 61.300 0.060 0.000 1.010 127 I CB 1.163 39.202 38.000 0.065 0.000 1.307 127 I HN 0.686 nan 8.210 nan 0.000 0.518 128 G N 0.000 108.815 108.800 0.024 0.000 5.446 128 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 128 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 128 G CA 0.000 45.110 45.100 0.016 0.000 0.502 128 G HN 0.000 nan 8.290 nan 0.000 0.925