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 1if5_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GHAFNVEFDD SQDKAVLKGG PLDGTYRLIQ FHFHWGSLDG DATA SEQUENCE QGSEHTVDKK KYAAELHLVH WNTXKYGDFG KAVQQPDGLA VLGIFLKVGS DATA SEQUENCE AKPGLQKVVD VLDSIKTKGK SADFTNFDPR GLLPESLDYW TYPGSLTTPP DATA SEQUENCE LLECVTWIVL KEPISVSSEQ VLKFRKLNFN GEGEPEELMV DNWRPAQPLK DATA SEQUENCE NRQIKASFK 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 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.395 175.328 0.111 0.000 0.993 3 H CA 0.000 56.084 56.048 0.060 0.000 1.023 3 H CB 0.000 29.786 29.762 0.040 0.000 1.292 4 H N 2.661 121.838 119.070 0.177 0.000 2.790 4 H HA 0.010 4.529 4.556 -0.060 0.000 0.358 4 H C -0.111 175.266 175.328 0.082 0.000 1.103 4 H CA -0.166 55.941 56.048 0.098 0.000 1.426 4 H CB 0.409 30.164 29.762 -0.011 0.000 1.424 4 H HN 0.376 nan 8.280 nan 0.000 0.599 5 W N 4.268 125.269 121.300 -0.498 0.000 2.112 5 W HA 0.477 5.126 4.660 -0.017 0.000 0.349 5 W C -0.439 175.918 176.519 -0.270 0.000 1.289 5 W CA -0.145 56.966 57.345 -0.389 0.000 1.256 5 W CB -0.173 28.844 29.460 -0.738 0.000 1.148 5 W HN 0.722 nan 8.180 nan 0.000 0.590 6 G N 0.947 109.808 108.800 0.101 0.000 2.753 6 G HA2 0.442 4.365 3.960 -0.060 0.000 0.303 6 G HA3 0.442 4.365 3.960 -0.060 0.000 0.303 6 G C -1.845 173.048 174.900 -0.012 0.000 1.242 6 G CA -0.733 44.312 45.100 -0.091 0.000 0.810 6 G HN 0.483 nan 8.290 nan 0.000 0.515 7 Y N 0.329 120.631 120.300 0.003 0.000 2.626 7 Y HA 0.437 4.943 4.550 -0.073 0.000 0.248 7 Y C 1.505 177.356 175.900 -0.082 0.000 1.147 7 Y CA -0.117 57.990 58.100 0.012 0.000 1.219 7 Y CB 1.141 39.596 38.460 -0.010 0.000 1.279 7 Y HN 0.672 nan 8.280 nan 0.000 0.541 8 G N -0.045 108.764 108.800 0.015 0.000 2.557 8 G HA2 0.171 4.095 3.960 -0.060 0.000 0.292 8 G HA3 0.171 4.095 3.960 -0.060 0.000 0.292 8 G C 0.832 175.696 174.900 -0.060 0.000 1.237 8 G CA -0.318 44.776 45.100 -0.010 0.000 0.978 8 G HN 0.050 nan 8.290 nan 0.000 0.498 9 K N -0.579 119.767 120.400 -0.090 0.000 2.052 9 K HA -0.218 4.065 4.320 -0.060 0.000 0.215 9 K C 1.983 178.346 176.600 -0.395 0.000 1.053 9 K CA 2.244 58.389 56.287 -0.236 0.000 0.934 9 K CB -0.560 31.753 32.500 -0.312 0.000 0.717 9 K HN 0.642 nan 8.250 nan 0.000 0.450 10 H N -1.213 117.752 119.070 -0.175 0.000 2.539 10 H HA 0.172 4.690 4.556 -0.063 0.000 0.269 10 H C 0.145 175.042 175.328 -0.720 0.000 0.980 10 H CA 0.821 56.621 56.048 -0.413 0.000 1.152 10 H CB 0.132 29.726 29.762 -0.281 0.000 1.407 10 H HN 0.428 nan 8.280 nan 0.000 0.564 11 N N -0.664 117.846 118.700 -0.317 0.000 2.286 11 N HA 0.085 4.789 4.740 -0.060 0.000 0.245 11 N C 0.526 176.111 175.510 0.125 0.000 1.363 11 N CA 0.205 53.171 53.050 -0.140 0.000 0.822 11 N CB -0.166 38.295 38.487 -0.044 0.000 1.345 11 N HN 0.167 nan 8.380 nan 0.000 0.494 12 G N 1.491 110.299 108.800 0.014 0.000 2.553 12 G HA2 0.324 4.248 3.960 -0.060 0.000 0.278 12 G HA3 0.324 4.248 3.960 -0.060 0.000 0.278 12 G C -1.480 173.081 174.900 -0.564 0.000 1.349 12 G CA -1.076 43.983 45.100 -0.067 0.000 1.037 12 G HN -0.086 nan 8.290 nan 0.000 0.508 13 P HA -0.190 nan 4.420 nan 0.000 0.218 13 P C 1.811 178.571 177.300 -0.899 0.000 1.154 13 P CA 1.832 63.851 63.100 -1.800 0.000 0.872 13 P CB 0.112 31.155 31.700 -1.095 0.000 0.790 14 E N -1.407 118.535 120.200 -0.431 0.000 2.409 14 E HA -0.217 4.097 4.350 -0.060 0.000 0.198 14 E C 1.317 177.852 176.600 -0.109 0.000 1.024 14 E CA 1.330 57.602 56.400 -0.212 0.000 0.861 14 E CB -1.039 28.552 29.700 -0.182 0.000 0.788 14 E HN 0.503 nan 8.360 nan 0.000 0.521 15 H N -1.486 117.504 119.070 -0.134 0.000 2.654 15 H HA 0.049 4.570 4.556 -0.058 0.000 0.264 15 H C 1.129 176.471 175.328 0.023 0.000 0.954 15 H CA 0.107 56.127 56.048 -0.047 0.000 1.199 15 H CB 0.072 29.841 29.762 0.011 0.000 1.446 15 H HN 0.200 nan 8.280 nan 0.000 0.516 16 W N 1.942 123.279 121.300 0.062 0.000 2.331 16 W HA -0.168 4.458 4.660 -0.057 0.000 0.291 16 W C 2.355 178.919 176.519 0.075 0.000 1.214 16 W CA 1.409 58.792 57.345 0.064 0.000 1.228 16 W CB -1.329 28.115 29.460 -0.027 0.000 1.135 16 W HN 0.573 nan 8.180 nan 0.000 0.537 17 H N -0.682 118.545 119.070 0.260 0.000 2.489 17 H HA -0.033 4.487 4.556 -0.059 0.000 0.295 17 H C 1.816 177.211 175.328 0.111 0.000 1.082 17 H CA 1.807 57.949 56.048 0.158 0.000 1.295 17 H CB -0.680 29.123 29.762 0.067 0.000 1.380 17 H HN 0.042 nan 8.280 nan 0.000 0.548 18 K N 0.065 120.200 120.400 -0.441 0.000 2.057 18 K HA -0.111 4.173 4.320 -0.060 0.000 0.207 18 K C 1.238 177.761 176.600 -0.129 0.000 1.049 18 K CA 1.631 57.758 56.287 -0.266 0.000 0.931 18 K CB 0.134 32.482 32.500 -0.254 0.000 0.714 18 K HN 0.494 nan 8.250 nan 0.000 0.440 19 D N -1.110 119.198 120.400 -0.153 0.000 2.388 19 D HA 0.040 4.644 4.640 -0.060 0.000 0.208 19 D C -0.396 175.504 176.300 -0.666 0.000 1.035 19 D CA 0.483 54.239 54.000 -0.407 0.000 0.875 19 D CB 0.566 41.037 40.800 -0.548 0.000 0.984 19 D HN 0.021 nan 8.370 nan 0.000 0.508 20 F N 1.588 121.535 119.950 -0.005 0.000 2.453 20 F HA 0.266 4.756 4.527 -0.062 0.000 0.358 20 F C -1.625 174.201 175.800 0.043 0.000 1.129 20 F CA -1.997 55.999 58.000 -0.008 0.000 1.200 20 F CB 1.588 40.547 39.000 -0.069 0.000 1.431 20 F HN -0.210 nan 8.300 nan 0.000 0.503 21 P HA -0.245 nan 4.420 nan 0.000 0.218 21 P C 1.917 179.293 177.300 0.127 0.000 1.146 21 P CA 1.367 64.540 63.100 0.122 0.000 0.820 21 P CB 0.582 32.322 31.700 0.066 0.000 0.778 22 I N -0.486 120.163 120.570 0.133 0.000 2.850 22 I HA -0.186 3.947 4.170 -0.060 0.000 0.266 22 I C 2.082 178.266 176.117 0.112 0.000 1.257 22 I CA 0.781 62.145 61.300 0.107 0.000 1.465 22 I CB -0.336 37.723 38.000 0.098 0.000 1.091 22 I HN -0.135 nan 8.210 nan 0.000 0.467 23 A N 0.235 123.148 122.820 0.156 0.000 2.084 23 A HA -0.215 4.069 4.320 -0.060 0.000 0.221 23 A C 2.004 179.644 177.584 0.092 0.000 1.161 23 A CA 1.504 53.634 52.037 0.154 0.000 0.653 23 A CB -0.391 18.755 19.000 0.243 0.000 0.802 23 A HN 0.512 nan 8.150 nan 0.000 0.457 24 K N -0.286 120.157 120.400 0.072 0.000 2.514 24 K HA 0.235 4.519 4.320 -0.060 0.000 0.207 24 K C 0.958 177.575 176.600 0.029 0.000 1.035 24 K CA 0.090 56.393 56.287 0.027 0.000 1.113 24 K CB 0.614 33.114 32.500 -0.001 0.000 0.846 24 K HN 0.386 nan 8.250 nan 0.000 0.491 25 G N 0.992 109.820 108.800 0.046 0.000 2.631 25 G HA2 -0.060 3.864 3.960 -0.060 0.000 0.271 25 G HA3 -0.060 3.864 3.960 -0.060 0.000 0.271 25 G C 0.585 175.509 174.900 0.041 0.000 1.302 25 G CA -0.281 44.846 45.100 0.045 0.000 1.002 25 G HN 0.091 nan 8.290 nan 0.000 0.519 26 E N -0.489 119.738 120.200 0.045 0.000 2.318 26 E HA -0.027 4.287 4.350 -0.060 0.000 0.193 26 E C 1.368 178.008 176.600 0.067 0.000 0.998 26 E CA 0.426 56.853 56.400 0.045 0.000 0.859 26 E CB 0.249 29.973 29.700 0.041 0.000 0.812 26 E HN 0.645 nan 8.360 nan 0.000 0.492 27 R N 1.058 121.611 120.500 0.087 0.000 2.983 27 R HA 0.302 4.606 4.340 -0.060 0.000 0.300 27 R C -0.027 176.365 176.300 0.155 0.000 1.367 27 R CA -0.383 55.796 56.100 0.132 0.000 1.564 27 R CB 0.461 30.845 30.300 0.140 0.000 1.314 27 R HN -0.217 nan 8.270 nan 0.000 0.622 28 Q N 0.850 120.725 119.800 0.125 0.000 2.227 28 Q HA 0.425 4.728 4.340 -0.060 0.000 0.245 28 Q C -0.443 175.633 176.000 0.127 0.000 0.926 28 Q CA -0.287 55.586 55.803 0.117 0.000 0.895 28 Q CB 2.231 31.012 28.738 0.072 0.000 1.230 28 Q HN 0.372 nan 8.270 nan 0.000 0.450 29 S N 1.824 117.587 115.700 0.105 0.000 2.634 29 S HA 0.693 5.127 4.470 -0.060 0.000 0.296 29 S C -2.401 172.152 174.600 -0.078 0.000 1.104 29 S CA -1.121 57.077 58.200 -0.004 0.000 0.920 29 S CB 2.155 65.307 63.200 -0.080 0.000 1.111 29 S HN 0.455 nan 8.310 nan 0.000 0.493 30 P HA 0.561 nan 4.420 nan 0.000 0.281 30 P C -1.076 176.034 177.300 -0.317 0.000 1.281 30 P CA -0.509 62.257 63.100 -0.557 0.000 0.811 30 P CB 0.910 32.098 31.700 -0.854 0.000 1.154 31 V N -3.472 116.261 119.914 -0.302 0.000 3.102 31 V HA 0.587 4.671 4.120 -0.060 0.000 0.312 31 V C -0.790 175.234 176.094 -0.117 0.000 1.135 31 V CA -1.065 61.108 62.300 -0.212 0.000 1.022 31 V CB 1.569 33.160 31.823 -0.385 0.000 1.056 31 V HN 0.447 nan 8.190 nan 0.000 0.436 32 D N 1.058 121.382 120.400 -0.128 0.000 2.256 32 D HA 0.427 5.031 4.640 -0.060 0.000 0.250 32 D C -0.370 175.829 176.300 -0.168 0.000 1.093 32 D CA -0.210 53.727 54.000 -0.104 0.000 0.882 32 D CB 1.010 41.754 40.800 -0.094 0.000 1.185 32 D HN 0.658 nan 8.370 nan 0.000 0.437 33 I N 3.509 123.955 120.570 -0.206 0.000 2.307 33 I HA 0.119 4.253 4.170 -0.060 0.000 0.287 33 I C 0.212 176.129 176.117 -0.334 0.000 1.054 33 I CA -0.551 60.527 61.300 -0.369 0.000 1.218 33 I CB 0.928 38.524 38.000 -0.674 0.000 1.398 33 I HN 0.359 nan 8.210 nan 0.000 0.475 34 D N 5.928 126.184 120.400 -0.241 0.000 2.374 34 D HA 0.018 4.622 4.640 -0.060 0.000 0.240 34 D C 1.425 177.617 176.300 -0.180 0.000 1.229 34 D CA -0.056 53.849 54.000 -0.159 0.000 0.895 34 D CB 1.266 42.016 40.800 -0.083 0.000 1.046 34 D HN 0.661 nan 8.370 nan 0.000 0.498 35 T N 1.908 116.330 114.554 -0.220 0.000 2.685 35 T HA -0.254 4.060 4.350 -0.060 0.000 0.268 35 T C 1.542 176.146 174.700 -0.161 0.000 1.034 35 T CA 1.129 63.119 62.100 -0.185 0.000 1.149 35 T CB -0.341 68.387 68.868 -0.233 0.000 0.860 35 T HN 0.536 nan 8.240 nan 0.000 0.449 36 H N 0.675 119.757 119.070 0.021 0.000 2.546 36 H HA 0.143 4.663 4.556 -0.060 0.000 0.277 36 H C 1.808 177.138 175.328 0.003 0.000 1.004 36 H CA 1.316 57.374 56.048 0.017 0.000 1.231 36 H CB -0.210 29.558 29.762 0.009 0.000 1.382 36 H HN 0.454 nan 8.280 nan 0.000 0.580 37 T N -0.085 114.511 114.554 0.071 0.000 3.015 37 T HA 0.260 4.574 4.350 -0.060 0.000 0.250 37 T C 1.107 175.813 174.700 0.010 0.000 1.057 37 T CA 0.163 62.283 62.100 0.032 0.000 1.066 37 T CB 0.212 69.084 68.868 0.007 0.000 0.959 37 T HN 0.325 nan 8.240 nan 0.000 0.488 38 A N 2.127 124.945 122.820 -0.003 0.000 2.488 38 A HA 0.369 4.653 4.320 -0.060 0.000 0.249 38 A C 0.252 177.855 177.584 0.032 0.000 1.083 38 A CA -0.078 51.967 52.037 0.013 0.000 0.768 38 A CB 0.001 19.023 19.000 0.036 0.000 1.017 38 A HN 0.319 nan 8.150 nan 0.000 0.496 39 K N 2.909 123.326 120.400 0.028 0.000 2.284 39 K HA 0.222 4.506 4.320 -0.060 0.000 0.287 39 K C -0.712 175.886 176.600 -0.004 0.000 1.081 39 K CA -0.399 55.901 56.287 0.022 0.000 0.910 39 K CB 0.192 32.698 32.500 0.010 0.000 1.088 39 K HN 0.653 nan 8.250 nan 0.000 0.478 40 Y N 4.113 124.355 120.300 -0.096 0.000 2.650 40 Y HA 0.017 4.531 4.550 -0.061 0.000 0.331 40 Y C -0.592 175.254 175.900 -0.089 0.000 1.165 40 Y CA 0.158 58.170 58.100 -0.146 0.000 1.473 40 Y CB 0.462 38.834 38.460 -0.148 0.000 1.224 40 Y HN 0.586 nan 8.280 nan 0.000 0.533 41 D N 9.171 129.080 120.400 -0.819 0.000 2.462 41 D HA 0.264 4.868 4.640 -0.060 0.000 0.245 41 D C -2.274 173.535 176.300 -0.818 0.000 1.122 41 D CA -2.473 51.156 54.000 -0.620 0.000 0.864 41 D CB 1.818 42.448 40.800 -0.283 0.000 1.098 41 D HN 0.392 nan 8.370 nan 0.000 0.541 42 P HA -0.033 nan 4.420 nan 0.000 0.245 42 P C 0.828 178.024 177.300 -0.174 0.000 1.212 42 P CA 0.297 63.152 63.100 -0.408 0.000 0.774 42 P CB 0.234 31.869 31.700 -0.108 0.000 0.999 43 S N -0.932 114.671 115.700 -0.161 0.000 2.496 43 S HA 0.052 4.486 4.470 -0.060 0.000 0.224 43 S C 1.016 175.580 174.600 -0.061 0.000 0.996 43 S CA -0.214 57.938 58.200 -0.080 0.000 0.927 43 S CB -1.056 62.108 63.200 -0.061 0.000 0.774 43 S HN 0.054 nan 8.310 nan 0.000 0.524 44 L N 2.297 123.466 121.223 -0.090 0.000 2.499 44 L HA 0.189 4.493 4.340 -0.060 0.000 0.273 44 L C 0.454 177.330 176.870 0.009 0.000 1.195 44 L CA 0.056 54.882 54.840 -0.023 0.000 0.882 44 L CB 0.397 42.427 42.059 -0.048 0.000 1.133 44 L HN 0.183 nan 8.230 nan 0.000 0.483 45 K N 4.602 125.032 120.400 0.050 0.000 2.090 45 K HA 0.399 4.683 4.320 -0.060 0.000 0.249 45 K C -2.242 174.418 176.600 0.101 0.000 0.995 45 K CA -1.536 54.779 56.287 0.047 0.000 0.914 45 K CB 0.551 33.062 32.500 0.020 0.000 1.057 45 K HN 0.364 nan 8.250 nan 0.000 0.462 46 P HA 0.062 nan 4.420 nan 0.000 0.275 46 P C -0.424 176.898 177.300 0.037 0.000 1.228 46 P CA -0.146 63.009 63.100 0.091 0.000 0.786 46 P CB 0.610 32.334 31.700 0.040 0.000 0.927 47 L N 1.545 122.781 121.223 0.022 0.000 2.483 47 L HA 0.080 4.384 4.340 -0.060 0.000 0.275 47 L C 1.119 177.917 176.870 -0.120 0.000 1.220 47 L CA 0.558 55.325 54.840 -0.121 0.000 0.833 47 L CB 0.351 42.289 42.059 -0.202 0.000 1.102 47 L HN 0.470 nan 8.230 nan 0.000 0.490 48 S N 2.390 117.994 115.700 -0.160 0.000 2.653 48 S HA 0.420 4.854 4.470 -0.060 0.000 0.272 48 S C -0.745 173.725 174.600 -0.216 0.000 1.221 48 S CA -0.741 57.368 58.200 -0.150 0.000 1.149 48 S CB 0.548 63.682 63.200 -0.111 0.000 1.029 48 S HN 0.274 nan 8.310 nan 0.000 0.481 49 V N 4.575 124.326 119.914 -0.272 0.000 2.348 49 V HA 0.441 4.524 4.120 -0.060 0.000 0.270 49 V C 0.215 176.083 176.094 -0.377 0.000 1.037 49 V CA -0.537 61.488 62.300 -0.459 0.000 0.872 49 V CB 1.053 32.531 31.823 -0.575 0.000 1.002 49 V HN 0.816 nan 8.190 nan 0.000 0.464 50 S N 4.909 120.434 115.700 -0.292 0.000 2.328 50 S HA 0.421 4.854 4.470 -0.060 0.000 0.204 50 S C -0.211 174.437 174.600 0.080 0.000 1.475 50 S CA -0.365 57.777 58.200 -0.098 0.000 1.148 50 S CB -0.029 63.149 63.200 -0.037 0.000 1.077 50 S HN 0.661 nan 8.310 nan 0.000 0.479 51 Y N 1.312 121.598 120.300 -0.023 0.000 2.571 51 Y HA 0.128 4.643 4.550 -0.058 0.000 0.275 51 Y C 1.405 177.302 175.900 -0.004 0.000 1.179 51 Y CA -1.616 56.471 58.100 -0.021 0.000 1.242 51 Y CB -0.896 37.544 38.460 -0.033 0.000 1.126 51 Y HN 0.577 nan 8.280 nan 0.000 0.524 52 D N -1.165 119.316 120.400 0.135 0.000 2.178 52 D HA -0.146 4.458 4.640 -0.060 0.000 0.202 52 D C 1.209 177.555 176.300 0.077 0.000 0.974 52 D CA 1.120 55.169 54.000 0.082 0.000 0.841 52 D CB 0.024 40.851 40.800 0.045 0.000 0.953 52 D HN -0.004 nan 8.370 nan 0.000 0.478 53 Q N 0.196 120.047 119.800 0.084 0.000 2.201 53 Q HA 0.382 4.686 4.340 -0.060 0.000 0.217 53 Q C -0.271 175.787 176.000 0.097 0.000 0.860 53 Q CA -0.185 55.664 55.803 0.076 0.000 0.984 53 Q CB 0.749 29.523 28.738 0.060 0.000 1.095 53 Q HN 0.419 nan 8.270 nan 0.000 0.477 54 A N 0.882 123.771 122.820 0.116 0.000 2.488 54 A HA 0.320 4.603 4.320 -0.060 0.000 0.249 54 A C 0.032 177.762 177.584 0.243 0.000 1.083 54 A CA 0.379 52.511 52.037 0.159 0.000 0.768 54 A CB 0.295 19.345 19.000 0.083 0.000 1.017 54 A HN 0.080 nan 8.150 nan 0.000 0.496 55 T N 2.670 117.411 114.554 0.312 0.000 2.912 55 T HA 0.431 4.745 4.350 -0.060 0.000 0.326 55 T C 0.214 175.031 174.700 0.195 0.000 1.080 55 T CA -0.197 62.035 62.100 0.219 0.000 1.000 55 T CB 0.535 69.484 68.868 0.135 0.000 1.008 55 T HN 0.880 nan 8.240 nan 0.000 0.473 56 S N 3.558 119.255 115.700 -0.005 0.000 2.565 56 S HA 0.500 4.934 4.470 -0.060 0.000 0.276 56 S C 0.918 175.398 174.600 -0.200 0.000 1.326 56 S CA -0.838 57.083 58.200 -0.466 0.000 1.045 56 S CB 0.876 63.802 63.200 -0.456 0.000 0.918 56 S HN 0.578 nan 8.310 nan 0.000 0.505 57 L N 1.222 122.318 121.223 -0.212 0.000 2.541 57 L HA 0.394 4.697 4.340 -0.060 0.000 0.187 57 L C 1.140 177.979 176.870 -0.052 0.000 1.098 57 L CA -0.080 54.708 54.840 -0.087 0.000 0.846 57 L CB -0.136 41.888 42.059 -0.058 0.000 1.151 57 L HN 0.843 nan 8.230 nan 0.000 0.492 58 R N -0.440 120.011 120.500 -0.082 0.000 2.781 58 R HA 0.657 4.961 4.340 -0.060 0.000 0.268 58 R C -1.455 174.762 176.300 -0.139 0.000 1.047 58 R CA -0.761 55.312 56.100 -0.045 0.000 0.925 58 R CB 2.094 32.364 30.300 -0.049 0.000 1.246 58 R HN -0.040 nan 8.270 nan 0.000 0.456 59 I N 1.345 121.811 120.570 -0.173 0.000 2.686 59 I HA 0.627 4.761 4.170 -0.060 0.000 0.295 59 I C -1.716 174.301 176.117 -0.167 0.000 1.114 59 I CA -1.351 59.782 61.300 -0.280 0.000 1.038 59 I CB 2.254 39.903 38.000 -0.584 0.000 1.238 59 I HN 0.756 nan 8.210 nan 0.000 0.420 60 L N 5.043 126.201 121.223 -0.109 0.000 2.556 60 L HA 0.595 4.899 4.340 -0.060 0.000 0.257 60 L C -1.973 174.898 176.870 0.001 0.000 0.955 60 L CA -0.776 54.027 54.840 -0.062 0.000 0.850 60 L CB 1.990 44.018 42.059 -0.052 0.000 1.398 60 L HN 0.571 nan 8.230 nan 0.000 0.412 61 N N 2.337 121.032 118.700 -0.008 0.000 2.419 61 N HA 0.227 4.931 4.740 -0.060 0.000 0.264 61 N C -0.339 175.176 175.510 0.008 0.000 1.031 61 N CA -0.231 52.839 53.050 0.034 0.000 0.951 61 N CB 1.038 39.526 38.487 0.001 0.000 1.101 61 N HN 0.886 nan 8.380 nan 0.000 0.488 62 N N 2.989 121.702 118.700 0.023 0.000 2.214 62 N HA 0.168 4.872 4.740 -0.060 0.000 0.214 62 N C 0.972 176.377 175.510 -0.176 0.000 1.132 62 N CA 0.278 53.310 53.050 -0.031 0.000 0.856 62 N CB 0.069 38.575 38.487 0.032 0.000 1.020 62 N HN 0.676 nan 8.380 nan 0.000 0.509 63 G N -0.157 108.561 108.800 -0.137 0.000 2.225 63 G HA2 -0.341 3.583 3.960 -0.060 0.000 0.254 63 G HA3 -0.341 3.583 3.960 -0.060 0.000 0.254 63 G C 0.649 175.396 174.900 -0.255 0.000 0.988 63 G CA 0.656 45.608 45.100 -0.247 0.000 0.625 63 G HN 0.612 nan 8.290 nan 0.000 0.527 64 H N -0.281 118.886 119.070 0.162 0.000 2.800 64 H HA 0.680 5.238 4.556 0.004 0.000 0.257 64 H C 1.198 176.674 175.328 0.246 0.000 0.967 64 H CA 0.932 57.129 56.048 0.247 0.000 1.192 64 H CB 0.879 30.738 29.762 0.161 0.000 1.441 64 H HN 1.023 nan 8.280 nan 0.000 0.461 65 A N 0.426 123.397 122.820 0.251 0.000 2.457 65 A HA 0.461 4.744 4.320 -0.060 0.000 0.305 65 A C -1.852 175.883 177.584 0.252 0.000 1.110 65 A CA -0.805 51.346 52.037 0.189 0.000 0.616 65 A CB 0.185 19.190 19.000 0.009 0.000 1.371 65 A HN 0.176 nan 8.150 nan 0.000 0.525 66 F N 0.104 120.162 119.950 0.181 0.000 2.495 66 F HA 0.778 5.257 4.527 -0.080 0.000 0.327 66 F C -0.462 175.377 175.800 0.065 0.000 1.103 66 F CA -0.891 57.137 58.000 0.047 0.000 0.949 66 F CB 1.311 40.265 39.000 -0.076 0.000 1.142 66 F HN 0.492 nan 8.300 nan 0.000 0.457 67 N N 1.957 120.727 118.700 0.116 0.000 2.314 67 N HA 0.551 5.255 4.740 -0.060 0.000 0.294 67 N C -1.720 173.708 175.510 -0.138 0.000 1.029 67 N CA -1.048 52.004 53.050 0.005 0.000 0.845 67 N CB 2.804 41.296 38.487 0.009 0.000 1.321 67 N HN 0.420 nan 8.380 nan 0.000 0.481 68 V N 2.169 121.863 119.914 -0.367 0.000 2.364 68 V HA 0.164 4.248 4.120 -0.060 0.000 0.272 68 V C 0.082 175.940 176.094 -0.394 0.000 1.036 68 V CA -0.378 61.578 62.300 -0.575 0.000 0.880 68 V CB 0.707 31.843 31.823 -1.146 0.000 0.991 68 V HN 0.666 nan 8.190 nan 0.000 0.460 69 E N 4.031 124.057 120.200 -0.289 0.000 2.283 69 E HA 0.626 4.940 4.350 -0.060 0.000 0.271 69 E C -1.331 175.118 176.600 -0.252 0.000 1.031 69 E CA -0.333 55.992 56.400 -0.125 0.000 0.868 69 E CB 1.574 31.226 29.700 -0.080 0.000 1.094 69 E HN 0.495 nan 8.360 nan 0.000 0.401 70 F N 0.395 120.340 119.950 -0.008 0.000 2.577 70 F HA 0.162 4.653 4.527 -0.060 0.000 0.318 70 F C 0.064 175.891 175.800 0.046 0.000 1.065 70 F CA -1.190 56.827 58.000 0.028 0.000 0.929 70 F CB 1.326 40.341 39.000 0.025 0.000 1.237 70 F HN 0.294 nan 8.300 nan 0.000 0.468 71 D N 1.780 122.318 120.400 0.231 0.000 2.342 71 D HA 0.054 4.658 4.640 -0.060 0.000 0.260 71 D C -0.147 176.269 176.300 0.193 0.000 1.278 71 D CA -0.042 54.058 54.000 0.165 0.000 0.910 71 D CB 0.271 41.145 40.800 0.122 0.000 1.079 71 D HN 0.521 nan 8.370 nan 0.000 0.496 72 D N 1.324 121.852 120.400 0.213 0.000 2.894 72 D HA -0.019 4.585 4.640 -0.060 0.000 0.273 72 D C 0.641 177.101 176.300 0.267 0.000 1.328 72 D CA -0.351 53.804 54.000 0.258 0.000 0.845 72 D CB -0.253 40.794 40.800 0.412 0.000 1.072 72 D HN 0.177 nan 8.370 nan 0.000 0.484 73 S N -1.191 114.618 115.700 0.182 0.000 2.528 73 S HA 0.084 4.517 4.470 -0.060 0.000 0.219 73 S C 0.732 175.410 174.600 0.131 0.000 0.985 73 S CA -0.016 58.281 58.200 0.162 0.000 0.914 73 S CB 0.116 63.384 63.200 0.113 0.000 0.776 73 S HN 0.297 nan 8.310 nan 0.000 0.526 74 Q N 0.029 119.892 119.800 0.104 0.000 2.501 74 Q HA 0.325 4.629 4.340 -0.060 0.000 0.288 74 Q C -1.710 174.313 176.000 0.038 0.000 1.051 74 Q CA -0.856 54.985 55.803 0.063 0.000 0.788 74 Q CB 1.222 29.992 28.738 0.054 0.000 1.469 74 Q HN 0.109 nan 8.270 nan 0.000 0.416 75 D N 1.821 122.226 120.400 0.008 0.000 2.662 75 D HA 0.030 4.634 4.640 -0.060 0.000 0.228 75 D C 0.261 176.570 176.300 0.016 0.000 1.093 75 D CA 0.515 54.507 54.000 -0.012 0.000 1.075 75 D CB 0.432 41.212 40.800 -0.035 0.000 1.122 75 D HN 0.297 nan 8.370 nan 0.000 0.475 76 K N 0.289 120.712 120.400 0.037 0.000 2.099 76 K HA 0.105 4.389 4.320 -0.060 0.000 0.203 76 K C 0.869 177.513 176.600 0.073 0.000 1.047 76 K CA 0.498 56.819 56.287 0.057 0.000 0.963 76 K CB 0.516 33.062 32.500 0.077 0.000 0.759 76 K HN 0.086 nan 8.250 nan 0.000 0.451 77 A N 1.808 124.672 122.820 0.074 0.000 2.340 77 A HA 0.487 4.771 4.320 -0.060 0.000 0.297 77 A C -0.459 177.232 177.584 0.179 0.000 1.195 77 A CA -0.723 51.402 52.037 0.146 0.000 0.769 77 A CB 0.707 19.702 19.000 -0.009 0.000 1.163 77 A HN 0.036 nan 8.150 nan 0.000 0.472 78 V N 0.355 120.382 119.914 0.189 0.000 3.113 78 V HA 0.934 5.018 4.120 -0.060 0.000 0.316 78 V C -0.914 175.226 176.094 0.076 0.000 1.125 78 V CA -1.065 61.316 62.300 0.134 0.000 1.026 78 V CB 1.755 33.591 31.823 0.022 0.000 1.080 78 V HN 0.991 nan 8.190 nan 0.000 0.444 79 L N 2.523 123.748 121.223 0.003 0.000 2.410 79 L HA 0.866 5.170 4.340 -0.060 0.000 0.270 79 L C -0.490 176.294 176.870 -0.142 0.000 0.983 79 L CA -0.133 54.593 54.840 -0.191 0.000 0.822 79 L CB 1.589 43.342 42.059 -0.510 0.000 1.285 79 L HN 1.106 nan 8.230 nan 0.000 0.409 80 K N 3.104 123.409 120.400 -0.158 0.000 2.507 80 K HA 0.912 5.196 4.320 -0.060 0.000 0.284 80 K C -0.102 176.418 176.600 -0.133 0.000 1.038 80 K CA -0.460 55.764 56.287 -0.105 0.000 0.903 80 K CB 0.997 33.465 32.500 -0.053 0.000 1.531 80 K HN 1.048 nan 8.250 nan 0.000 0.430 81 G N -0.534 108.211 108.800 -0.091 0.000 2.584 81 G HA2 0.132 4.056 3.960 -0.060 0.000 0.229 81 G HA3 0.132 4.056 3.960 -0.060 0.000 0.229 81 G C 0.601 175.440 174.900 -0.102 0.000 1.320 81 G CA 0.785 45.838 45.100 -0.079 0.000 0.891 81 G HN 1.700 nan 8.290 nan 0.000 0.573 82 G N -0.369 108.395 108.800 -0.060 0.000 2.634 82 G HA2 -0.099 3.824 3.960 -0.060 0.000 0.309 82 G HA3 -0.099 3.824 3.960 -0.060 0.000 0.309 82 G C -0.266 174.635 174.900 0.002 0.000 1.265 82 G CA 1.984 47.067 45.100 -0.029 0.000 0.998 82 G HN 1.570 nan 8.290 nan 0.000 0.551 83 P HA 0.268 nan 4.420 nan 0.000 0.261 83 P C 0.791 178.058 177.300 -0.054 0.000 1.268 83 P CA 0.103 63.195 63.100 -0.014 0.000 0.833 83 P CB 0.043 31.747 31.700 0.007 0.000 1.231 84 L N 0.496 121.656 121.223 -0.104 0.000 2.453 84 L HA 0.313 4.617 4.340 -0.060 0.000 0.261 84 L C 0.439 177.325 176.870 0.026 0.000 1.179 84 L CA 0.097 54.895 54.840 -0.071 0.000 0.813 84 L CB 0.238 42.186 42.059 -0.185 0.000 1.110 84 L HN -0.201 nan 8.230 nan 0.000 0.466 85 D N 1.973 122.442 120.400 0.115 0.000 2.469 85 D HA 0.511 5.114 4.640 -0.060 0.000 0.251 85 D C 0.245 176.590 176.300 0.074 0.000 1.173 85 D CA 0.296 54.339 54.000 0.072 0.000 0.882 85 D CB 1.815 42.646 40.800 0.052 0.000 1.129 85 D HN 0.780 nan 8.370 nan 0.000 0.549 86 G N 1.882 110.693 108.800 0.018 0.000 2.549 86 G HA2 -0.147 3.777 3.960 -0.060 0.000 0.404 86 G HA3 -0.147 3.777 3.960 -0.060 0.000 0.404 86 G C -0.573 174.306 174.900 -0.034 0.000 1.292 86 G CA -0.926 44.135 45.100 -0.065 0.000 0.935 86 G HN 0.343 nan 8.290 nan 0.000 0.512 87 T N 0.685 115.142 114.554 -0.162 0.000 2.794 87 T HA 0.628 4.942 4.350 -0.060 0.000 0.280 87 T C -1.091 173.443 174.700 -0.276 0.000 0.987 87 T CA 0.023 62.047 62.100 -0.126 0.000 0.993 87 T CB 1.256 70.040 68.868 -0.140 0.000 0.939 87 T HN 0.502 nan 8.240 nan 0.000 0.449 88 Y N 1.675 121.855 120.300 -0.201 0.000 2.328 88 Y HA 0.457 4.970 4.550 -0.062 0.000 0.336 88 Y C 0.777 176.575 175.900 -0.171 0.000 0.960 88 Y CA -1.049 56.922 58.100 -0.215 0.000 1.134 88 Y CB 1.246 39.617 38.460 -0.149 0.000 1.166 88 Y HN 0.362 nan 8.280 nan 0.000 0.464 89 R N 2.604 122.925 120.500 -0.298 0.000 2.357 89 R HA 0.362 4.666 4.340 -0.060 0.000 0.296 89 R C -0.877 175.377 176.300 -0.077 0.000 1.052 89 R CA -1.027 54.919 56.100 -0.255 0.000 0.988 89 R CB 1.007 30.978 30.300 -0.548 0.000 1.025 89 R HN 0.544 nan 8.270 nan 0.000 0.469 90 L N 4.254 125.438 121.223 -0.065 0.000 2.410 90 L HA 0.127 4.431 4.340 -0.060 0.000 0.273 90 L C 0.429 177.260 176.870 -0.066 0.000 1.152 90 L CA 0.816 55.455 54.840 -0.334 0.000 0.855 90 L CB 0.644 42.368 42.059 -0.558 0.000 1.129 90 L HN 0.812 nan 8.230 nan 0.000 0.463 91 I N 2.327 122.929 120.570 0.054 0.000 4.124 91 I HA 0.213 4.347 4.170 -0.060 0.000 0.311 91 I C -0.436 175.809 176.117 0.213 0.000 1.259 91 I CA 0.049 61.483 61.300 0.223 0.000 1.315 91 I CB 0.282 38.496 38.000 0.356 0.000 1.223 91 I HN 0.905 nan 8.210 nan 0.000 0.441 92 Q N 0.484 120.387 119.800 0.172 0.000 2.776 92 Q HA 0.358 4.661 4.340 -0.060 0.000 0.289 92 Q C -1.391 174.762 176.000 0.256 0.000 0.912 92 Q CA -0.822 55.119 55.803 0.230 0.000 0.789 92 Q CB 1.209 30.025 28.738 0.130 0.000 1.498 92 Q HN 0.142 nan 8.270 nan 0.000 0.408 93 F N -0.923 119.155 119.950 0.213 0.000 2.588 93 F HA 0.930 5.424 4.527 -0.055 0.000 0.314 93 F C -0.880 174.959 175.800 0.065 0.000 1.069 93 F CA -0.606 57.433 58.000 0.064 0.000 0.931 93 F CB 1.966 40.966 39.000 0.000 0.000 1.260 93 F HN 0.864 nan 8.300 nan 0.000 0.465 94 H N -0.319 118.876 119.070 0.209 0.000 2.990 94 H HA 0.622 5.145 4.556 -0.055 0.000 0.336 94 H C -2.294 172.911 175.328 -0.205 0.000 1.306 94 H CA -1.083 54.954 56.048 -0.018 0.000 1.118 94 H CB 1.786 31.516 29.762 -0.053 0.000 1.856 94 H HN 0.644 nan 8.280 nan 0.000 0.538 95 F N -0.017 119.848 119.950 -0.142 0.000 2.598 95 F HA 0.492 4.980 4.527 -0.066 0.000 0.327 95 F C 0.232 176.017 175.800 -0.025 0.000 1.057 95 F CA -0.598 57.413 58.000 0.018 0.000 0.957 95 F CB 1.759 40.900 39.000 0.236 0.000 1.278 95 F HN 0.436 nan 8.300 nan 0.000 0.484 96 H N 0.076 119.443 119.070 0.496 0.000 2.667 96 H HA 0.356 4.879 4.556 -0.055 0.000 0.353 96 H C -1.512 174.100 175.328 0.473 0.000 1.072 96 H CA -0.870 55.335 56.048 0.261 0.000 1.214 96 H CB 2.155 32.041 29.762 0.208 0.000 1.600 96 H HN 0.807 nan 8.280 nan 0.000 0.527 97 W N 1.672 123.224 121.300 0.420 0.000 3.025 97 W HA 0.684 5.297 4.660 -0.079 0.000 0.343 97 W C -0.957 175.784 176.519 0.370 0.000 1.246 97 W CA -1.265 56.294 57.345 0.357 0.000 1.178 97 W CB 0.555 30.249 29.460 0.390 0.000 1.463 97 W HN 0.706 nan 8.180 nan 0.000 0.578 98 G N -0.304 108.783 108.800 0.478 0.000 2.735 98 G HA2 0.445 4.369 3.960 -0.060 0.000 0.301 98 G HA3 0.445 4.369 3.960 -0.060 0.000 0.301 98 G C 0.045 175.185 174.900 0.399 0.000 1.279 98 G CA -0.475 44.874 45.100 0.414 0.000 1.019 98 G HN 0.975 nan 8.290 nan 0.000 0.497 99 S N -1.475 114.415 115.700 0.317 0.000 2.558 99 S HA 0.351 4.785 4.470 -0.060 0.000 0.217 99 S C 0.510 175.219 174.600 0.181 0.000 0.975 99 S CA 0.023 58.369 58.200 0.243 0.000 0.912 99 S CB -0.323 62.999 63.200 0.203 0.000 0.776 99 S HN 0.302 nan 8.310 nan 0.000 0.526 100 L N 0.348 121.672 121.223 0.168 0.000 2.469 100 L HA 0.449 4.753 4.340 -0.060 0.000 0.256 100 L C -0.139 176.786 176.870 0.092 0.000 1.006 100 L CA -0.855 54.051 54.840 0.111 0.000 0.832 100 L CB 1.650 43.764 42.059 0.092 0.000 1.421 100 L HN -0.208 nan 8.230 nan 0.000 0.410 101 D N 1.266 121.701 120.400 0.059 0.000 2.221 101 D HA -0.100 4.504 4.640 -0.060 0.000 0.204 101 D C 1.541 177.850 176.300 0.016 0.000 0.982 101 D CA 1.517 55.541 54.000 0.040 0.000 0.857 101 D CB 0.101 40.913 40.800 0.020 0.000 0.934 101 D HN 0.752 nan 8.370 nan 0.000 0.475 102 G N 0.022 108.822 108.800 0.000 0.000 3.440 102 G HA2 0.149 4.073 3.960 -0.060 0.000 0.263 102 G HA3 0.149 4.073 3.960 -0.060 0.000 0.263 102 G C 0.011 174.868 174.900 -0.072 0.000 1.236 102 G CA -0.233 44.841 45.100 -0.043 0.000 0.927 102 G HN 0.302 nan 8.290 nan 0.000 0.530 103 Q N -2.621 117.136 119.800 -0.072 0.000 2.617 103 Q HA 0.529 4.833 4.340 -0.060 0.000 0.270 103 Q C -0.104 175.766 176.000 -0.216 0.000 0.967 103 Q CA -0.391 55.282 55.803 -0.215 0.000 0.887 103 Q CB 1.103 29.757 28.738 -0.139 0.000 1.516 103 Q HN 0.449 nan 8.270 nan 0.000 0.395 104 G N 1.109 109.580 108.800 -0.547 0.000 3.685 104 G HA2 -0.098 3.826 3.960 -0.060 0.000 0.215 104 G HA3 -0.098 3.826 3.960 -0.060 0.000 0.215 104 G C 0.002 174.756 174.900 -0.243 0.000 0.987 104 G CA 0.162 45.072 45.100 -0.318 0.000 0.884 104 G HN 1.179 nan 8.290 nan 0.000 0.406 105 S N 0.621 116.255 115.700 -0.110 0.000 2.593 105 S HA 0.532 4.966 4.470 -0.060 0.000 0.269 105 S C 0.811 175.409 174.600 -0.003 0.000 1.334 105 S CA 0.625 58.896 58.200 0.119 0.000 1.015 105 S CB 2.058 65.491 63.200 0.390 0.000 0.912 105 S HN 0.382 nan 8.310 nan 0.000 0.541 106 E N 0.629 120.910 120.200 0.135 0.000 2.079 106 E HA 0.023 4.337 4.350 -0.060 0.000 0.191 106 E C -0.142 176.440 176.600 -0.030 0.000 0.961 106 E CA 0.535 56.966 56.400 0.052 0.000 0.823 106 E CB -0.134 29.535 29.700 -0.051 0.000 0.789 106 E HN 0.768 nan 8.360 nan 0.000 0.459 107 H N 0.741 119.911 119.070 0.166 0.000 2.582 107 H HA 0.133 4.653 4.556 -0.061 0.000 0.345 107 H C 0.040 175.536 175.328 0.279 0.000 1.104 107 H CA 0.231 56.388 56.048 0.182 0.000 1.390 107 H CB 1.016 30.906 29.762 0.213 0.000 1.461 107 H HN 0.029 nan 8.280 nan 0.000 0.551 108 T N -0.467 114.210 114.554 0.204 0.000 2.942 108 T HA 0.653 4.967 4.350 -0.060 0.000 0.289 108 T C -0.619 174.070 174.700 -0.018 0.000 1.044 108 T CA -0.987 61.147 62.100 0.055 0.000 1.023 108 T CB 1.394 70.245 68.868 -0.027 0.000 1.123 108 T HN 0.272 nan 8.240 nan 0.000 0.512 109 V N 1.977 121.833 119.914 -0.096 0.000 2.443 109 V HA 0.354 4.438 4.120 -0.060 0.000 0.293 109 V C -0.739 175.285 176.094 -0.117 0.000 1.021 109 V CA -0.656 61.559 62.300 -0.143 0.000 0.848 109 V CB 1.033 32.804 31.823 -0.088 0.000 0.998 109 V HN 1.098 nan 8.190 nan 0.000 0.424 110 D N 4.678 125.004 120.400 -0.123 0.000 2.708 110 D HA -0.172 4.432 4.640 -0.060 0.000 0.236 110 D C 1.038 177.294 176.300 -0.073 0.000 1.146 110 D CA 0.978 54.929 54.000 -0.081 0.000 0.662 110 D CB -0.471 40.294 40.800 -0.059 0.000 1.059 110 D HN 0.766 nan 8.370 nan 0.000 0.428 111 K N -2.600 117.752 120.400 -0.081 0.000 3.547 111 K HA -0.255 4.029 4.320 -0.060 0.000 0.309 111 K C 0.499 177.038 176.600 -0.101 0.000 1.324 111 K CA 1.290 57.532 56.287 -0.075 0.000 0.988 111 K CB -1.396 31.070 32.500 -0.056 0.000 1.261 111 K HN 0.581 nan 8.250 nan 0.000 0.444 112 K N 2.179 122.499 120.400 -0.133 0.000 2.339 112 K HA 0.128 4.412 4.320 -0.060 0.000 0.286 112 K C -0.383 176.075 176.600 -0.238 0.000 1.050 112 K CA 0.128 56.288 56.287 -0.211 0.000 0.956 112 K CB 0.509 32.841 32.500 -0.280 0.000 0.990 112 K HN -0.029 nan 8.250 nan 0.000 0.475 113 K N 3.579 123.830 120.400 -0.250 0.000 2.185 113 K HA 0.193 4.477 4.320 -0.060 0.000 0.269 113 K C -0.878 175.572 176.600 -0.250 0.000 0.987 113 K CA -0.619 55.544 56.287 -0.206 0.000 0.865 113 K CB 1.012 33.378 32.500 -0.224 0.000 1.090 113 K HN 0.412 nan 8.250 nan 0.000 0.450 114 Y N -0.051 120.162 120.300 -0.144 0.000 2.408 114 Y HA 0.163 4.676 4.550 -0.061 0.000 0.324 114 Y C 1.480 177.375 175.900 -0.009 0.000 1.302 114 Y CA -0.126 57.937 58.100 -0.062 0.000 1.384 114 Y CB 0.914 39.370 38.460 -0.008 0.000 1.367 114 Y HN 0.723 nan 8.280 nan 0.000 0.525 115 A N 0.465 123.418 122.820 0.222 0.000 2.066 115 A HA 0.405 4.689 4.320 -0.060 0.000 0.218 115 A C 0.751 178.479 177.584 0.241 0.000 1.157 115 A CA 1.505 53.641 52.037 0.164 0.000 0.670 115 A CB -0.541 18.535 19.000 0.127 0.000 0.804 115 A HN 0.756 nan 8.150 nan 0.000 0.453 116 A N -1.724 121.285 122.820 0.316 0.000 2.467 116 A HA 0.654 4.938 4.320 -0.060 0.000 0.301 116 A C -1.125 176.709 177.584 0.417 0.000 1.126 116 A CA -0.060 52.226 52.037 0.415 0.000 0.632 116 A CB 0.544 19.855 19.000 0.520 0.000 1.331 116 A HN 0.259 nan 8.150 nan 0.000 0.482 117 E N -0.191 120.268 120.200 0.432 0.000 2.311 117 E HA 0.479 4.793 4.350 -0.060 0.000 0.281 117 E C -2.126 174.526 176.600 0.086 0.000 0.905 117 E CA -0.626 55.931 56.400 0.261 0.000 0.778 117 E CB 1.659 31.500 29.700 0.235 0.000 1.240 117 E HN 0.876 nan 8.360 nan 0.000 0.410 118 L N 4.746 125.924 121.223 -0.074 0.000 2.292 118 L HA 0.434 4.737 4.340 -0.060 0.000 0.284 118 L C -1.417 175.355 176.870 -0.164 0.000 1.065 118 L CA 0.010 54.601 54.840 -0.414 0.000 0.806 118 L CB 0.853 42.603 42.059 -0.514 0.000 1.175 118 L HN 0.620 nan 8.230 nan 0.000 0.431 119 H N 5.443 124.320 119.070 -0.322 0.000 2.539 119 H HA 0.488 5.007 4.556 -0.061 0.000 0.332 119 H C -1.096 174.087 175.328 -0.242 0.000 1.031 119 H CA -0.910 54.996 56.048 -0.237 0.000 1.206 119 H CB 1.502 31.073 29.762 -0.320 0.000 1.446 119 H HN 0.471 nan 8.280 nan 0.000 0.496 120 L N 4.548 125.791 121.223 0.033 0.000 2.276 120 L HA 0.242 4.546 4.340 -0.060 0.000 0.286 120 L C -0.445 176.464 176.870 0.064 0.000 1.024 120 L CA -0.620 54.251 54.840 0.051 0.000 0.826 120 L CB 1.277 43.392 42.059 0.093 0.000 1.211 120 L HN 0.382 nan 8.230 nan 0.000 0.422 121 V N 2.720 122.653 119.914 0.032 0.000 2.461 121 V HA 0.362 4.445 4.120 -0.060 0.000 0.275 121 V C -0.381 175.720 176.094 0.012 0.000 1.047 121 V CA -0.577 61.790 62.300 0.113 0.000 0.955 121 V CB 0.654 32.624 31.823 0.245 0.000 0.988 121 V HN 0.633 nan 8.190 nan 0.000 0.471 122 H N 3.205 122.374 119.070 0.165 0.000 2.821 122 H HA 0.664 5.185 4.556 -0.058 0.000 0.373 122 H C -0.737 174.814 175.328 0.372 0.000 1.165 122 H CA -0.697 55.477 56.048 0.211 0.000 1.154 122 H CB 1.666 31.488 29.762 0.100 0.000 1.765 122 H HN 0.807 nan 8.280 nan 0.000 0.549 123 W N 1.018 122.543 121.300 0.374 0.000 2.761 123 W HA 0.441 5.065 4.660 -0.060 0.000 0.340 123 W C -0.794 175.749 176.519 0.040 0.000 1.072 123 W CA -0.898 56.584 57.345 0.228 0.000 1.215 123 W CB 1.041 30.574 29.460 0.122 0.000 1.420 123 W HN 0.440 nan 8.180 nan 0.000 0.519 124 N N 3.200 121.889 118.700 -0.018 0.000 2.427 124 N HA -0.009 4.694 4.740 -0.060 0.000 0.269 124 N C 0.697 176.014 175.510 -0.321 0.000 1.235 124 N CA 0.614 53.280 53.050 -0.639 0.000 0.934 124 N CB 0.841 39.038 38.487 -0.484 0.000 1.121 124 N HN 0.535 nan 8.380 nan 0.000 0.480 128 Y N 1.185 121.538 120.300 0.089 0.000 2.578 128 Y HA 0.260 4.773 4.550 -0.061 0.000 0.297 128 Y C 1.746 177.720 175.900 0.124 0.000 1.176 128 Y CA 1.105 59.265 58.100 0.100 0.000 1.315 128 Y CB 0.408 38.910 38.460 0.071 0.000 1.031 128 Y HN 0.513 nan 8.280 nan 0.000 0.524 129 G N 0.419 109.413 108.800 0.323 0.000 3.329 129 G HA2 -0.331 3.593 3.960 -0.060 0.000 0.220 129 G HA3 -0.331 3.593 3.960 -0.060 0.000 0.220 129 G C -0.088 174.918 174.900 0.177 0.000 1.358 129 G CA 0.432 45.678 45.100 0.243 0.000 0.856 129 G HN 0.522 nan 8.290 nan 0.000 0.551 130 D N -1.786 118.532 120.400 -0.136 0.000 2.596 130 D HA 0.611 5.215 4.640 -0.060 0.000 0.262 130 D C 0.660 176.416 176.300 -0.907 0.000 1.210 130 D CA -0.388 53.240 54.000 -0.620 0.000 0.873 130 D CB 0.317 40.968 40.800 -0.250 0.000 1.408 130 D HN 0.225 nan 8.370 nan 0.000 0.441 131 F N 0.761 119.959 119.950 -1.253 0.000 2.126 131 F HA 0.020 4.515 4.527 -0.054 0.000 0.299 131 F C 2.244 177.822 175.800 -0.371 0.000 1.096 131 F CA 2.350 59.822 58.000 -0.881 0.000 1.255 131 F CB -0.329 38.261 39.000 -0.683 0.000 0.997 131 F HN 0.537 nan 8.300 nan 0.000 0.479 132 G N 0.371 109.136 108.800 -0.059 0.000 2.440 132 G HA2 -0.262 3.662 3.960 -0.060 0.000 0.218 132 G HA3 -0.262 3.662 3.960 -0.060 0.000 0.218 132 G C 1.751 176.575 174.900 -0.126 0.000 1.154 132 G CA 0.845 45.926 45.100 -0.032 0.000 0.767 132 G HN 0.187 nan 8.290 nan 0.000 0.552 133 K N 0.873 121.186 120.400 -0.145 0.000 2.062 133 K HA 0.156 4.440 4.320 -0.060 0.000 0.205 133 K C 2.916 179.376 176.600 -0.233 0.000 1.051 133 K CA 1.034 57.240 56.287 -0.135 0.000 0.941 133 K CB -0.964 31.511 32.500 -0.042 0.000 0.719 133 K HN 0.237 nan 8.250 nan 0.000 0.440 134 A N 1.653 124.348 122.820 -0.207 0.000 1.958 134 A HA -0.160 4.124 4.320 -0.060 0.000 0.221 134 A C 2.165 179.561 177.584 -0.314 0.000 1.178 134 A CA 2.151 54.070 52.037 -0.196 0.000 0.642 134 A CB -0.937 18.059 19.000 -0.007 0.000 0.816 134 A HN 0.182 nan 8.150 nan 0.000 0.453 135 V N -3.085 116.608 119.914 -0.369 0.000 3.444 135 V HA -0.042 4.042 4.120 -0.060 0.000 0.271 135 V C 1.238 177.220 176.094 -0.186 0.000 1.188 135 V CA 1.680 63.813 62.300 -0.278 0.000 1.168 135 V CB -0.958 30.718 31.823 -0.246 0.000 0.810 135 V HN 0.616 nan 8.190 nan 0.000 0.500 136 Q N -0.182 119.484 119.800 -0.224 0.000 2.219 136 Q HA 0.297 4.601 4.340 -0.060 0.000 0.209 136 Q C -0.055 175.812 176.000 -0.222 0.000 0.854 136 Q CA -0.052 55.642 55.803 -0.182 0.000 0.960 136 Q CB 0.612 29.254 28.738 -0.161 0.000 1.116 136 Q HN 0.628 nan 8.270 nan 0.000 0.500 137 Q N -0.393 119.232 119.800 -0.293 0.000 2.365 137 Q HA 0.252 4.555 4.340 -0.060 0.000 0.269 137 Q C -2.121 173.808 176.000 -0.119 0.000 1.061 137 Q CA -2.203 53.427 55.803 -0.289 0.000 0.816 137 Q CB 1.429 29.761 28.738 -0.677 0.000 1.325 137 Q HN -0.119 nan 8.270 nan 0.000 0.446 138 P HA -0.143 nan 4.420 nan 0.000 0.219 138 P C 0.125 177.454 177.300 0.048 0.000 1.146 138 P CA 1.375 64.481 63.100 0.010 0.000 0.808 138 P CB 0.308 32.023 31.700 0.026 0.000 0.779 139 D N -2.153 118.305 120.400 0.097 0.000 2.772 139 D HA 0.159 4.763 4.640 -0.060 0.000 0.272 139 D C 1.500 177.970 176.300 0.283 0.000 1.314 139 D CA -0.461 53.645 54.000 0.177 0.000 0.835 139 D CB -0.880 40.041 40.800 0.201 0.000 1.080 139 D HN 0.010 nan 8.370 nan 0.000 0.482 140 G N 0.325 109.226 108.800 0.169 0.000 2.394 140 G HA2 0.068 3.992 3.960 -0.060 0.000 0.215 140 G HA3 0.068 3.992 3.960 -0.060 0.000 0.215 140 G C 0.668 175.730 174.900 0.270 0.000 1.165 140 G CA 0.359 45.569 45.100 0.183 0.000 0.784 140 G HN 0.305 nan 8.290 nan 0.000 0.535 141 L N -0.303 121.027 121.223 0.179 0.000 2.319 141 L HA 0.756 5.060 4.340 -0.060 0.000 0.267 141 L C -0.475 176.394 176.870 -0.001 0.000 1.011 141 L CA -1.126 53.813 54.840 0.165 0.000 0.818 141 L CB 2.377 44.441 42.059 0.009 0.000 1.316 141 L HN 0.076 nan 8.230 nan 0.000 0.432 142 A N 1.626 124.377 122.820 -0.115 0.000 2.385 142 A HA 0.712 4.995 4.320 -0.060 0.000 0.290 142 A C -1.127 176.270 177.584 -0.313 0.000 1.094 142 A CA -0.420 51.352 52.037 -0.441 0.000 0.729 142 A CB 1.420 19.877 19.000 -0.905 0.000 1.194 142 A HN 0.335 nan 8.150 nan 0.000 0.442 143 V N 3.169 122.760 119.914 -0.539 0.000 2.384 143 V HA 0.406 4.490 4.120 -0.060 0.000 0.287 143 V C -0.395 175.474 176.094 -0.375 0.000 1.020 143 V CA -0.560 61.443 62.300 -0.496 0.000 0.850 143 V CB 1.365 32.569 31.823 -1.032 0.000 0.987 143 V HN 0.803 nan 8.190 nan 0.000 0.436 144 L N 4.900 126.047 121.223 -0.126 0.000 2.278 144 L HA 0.747 5.050 4.340 -0.060 0.000 0.287 144 L C 0.670 177.554 176.870 0.023 0.000 1.072 144 L CA 0.542 55.337 54.840 -0.075 0.000 0.819 144 L CB 0.757 42.805 42.059 -0.019 0.000 1.176 144 L HN 0.757 nan 8.230 nan 0.000 0.435 145 G N 6.293 115.135 108.800 0.069 0.000 2.356 145 G HA2 0.647 4.571 3.960 -0.060 0.000 0.322 145 G HA3 0.647 4.571 3.960 -0.060 0.000 0.322 145 G C -0.927 173.918 174.900 -0.092 0.000 1.125 145 G CA -0.420 44.756 45.100 0.127 0.000 0.885 145 G HN 0.574 nan 8.290 nan 0.000 0.467 146 I N 1.420 121.915 120.570 -0.126 0.000 2.499 146 I HA 0.310 4.444 4.170 -0.060 0.000 0.288 146 I C -0.879 175.129 176.117 -0.180 0.000 1.048 146 I CA -0.666 60.528 61.300 -0.178 0.000 1.062 146 I CB 2.175 40.132 38.000 -0.072 0.000 1.238 146 I HN 0.244 nan 8.210 nan 0.000 0.426 147 F N 5.769 125.685 119.950 -0.057 0.000 2.389 147 F HA 0.433 4.923 4.527 -0.061 0.000 0.337 147 F C -0.066 175.681 175.800 -0.088 0.000 1.112 147 F CA -0.392 57.499 58.000 -0.181 0.000 1.192 147 F CB 0.673 39.242 39.000 -0.719 0.000 1.185 147 F HN 0.145 nan 8.300 nan 0.000 0.552 148 L N 2.913 124.281 121.223 0.241 0.000 2.362 148 L HA 0.469 4.773 4.340 -0.060 0.000 0.275 148 L C -0.472 176.557 176.870 0.266 0.000 0.998 148 L CA -0.725 54.249 54.840 0.223 0.000 0.820 148 L CB 1.841 44.048 42.059 0.246 0.000 1.270 148 L HN 0.619 nan 8.230 nan 0.000 0.415 149 K N 1.783 122.320 120.400 0.229 0.000 2.328 149 K HA 0.778 5.062 4.320 -0.060 0.000 0.246 149 K C -1.244 175.425 176.600 0.115 0.000 0.955 149 K CA -0.888 55.539 56.287 0.233 0.000 0.817 149 K CB 1.999 34.675 32.500 0.294 0.000 1.208 149 K HN 0.155 nan 8.250 nan 0.000 0.432 150 V N 2.548 122.507 119.914 0.075 0.000 2.439 150 V HA 0.415 4.499 4.120 -0.060 0.000 0.271 150 V C 0.567 176.677 176.094 0.026 0.000 1.040 150 V CA 0.980 63.299 62.300 0.031 0.000 1.002 150 V CB 0.089 31.920 31.823 0.013 0.000 1.000 150 V HN 1.070 nan 8.190 nan 0.000 0.477 151 G N 3.950 112.761 108.800 0.018 0.000 3.218 151 G HA2 0.239 4.163 3.960 -0.060 0.000 0.143 151 G HA3 0.239 4.163 3.960 -0.060 0.000 0.143 151 G C -0.249 174.657 174.900 0.010 0.000 1.220 151 G CA -0.065 45.045 45.100 0.017 0.000 1.382 151 G HN 0.542 nan 8.290 nan 0.000 0.682 152 S N 0.666 116.375 115.700 0.015 0.000 2.617 152 S HA 0.638 5.072 4.470 -0.060 0.000 0.269 152 S C 0.528 175.135 174.600 0.012 0.000 1.292 152 S CA 0.184 58.391 58.200 0.012 0.000 1.010 152 S CB 1.421 64.631 63.200 0.016 0.000 0.944 152 S HN 1.172 nan 8.310 nan 0.000 0.536 153 A N 1.563 124.388 122.820 0.009 0.000 2.425 153 A HA 0.423 4.707 4.320 -0.060 0.000 0.249 153 A C 0.144 177.743 177.584 0.026 0.000 1.084 153 A CA -0.239 51.803 52.037 0.010 0.000 0.781 153 A CB -0.007 18.998 19.000 0.008 0.000 1.019 153 A HN 0.566 nan 8.150 nan 0.000 0.490 154 K N 3.409 123.831 120.400 0.036 0.000 2.268 154 K HA 0.431 4.715 4.320 -0.060 0.000 0.276 154 K C -2.227 174.419 176.600 0.077 0.000 1.080 154 K CA -2.172 54.152 56.287 0.062 0.000 0.910 154 K CB 0.960 33.511 32.500 0.084 0.000 1.163 154 K HN 0.300 nan 8.250 nan 0.000 0.465 155 P HA -0.167 nan 4.420 nan 0.000 0.215 155 P C 0.854 178.223 177.300 0.116 0.000 1.163 155 P CA 1.503 64.649 63.100 0.075 0.000 0.894 155 P CB 0.171 31.905 31.700 0.055 0.000 0.791 156 G N -1.265 107.613 108.800 0.130 0.000 2.625 156 G HA2 -0.170 3.754 3.960 -0.060 0.000 0.214 156 G HA3 -0.170 3.754 3.960 -0.060 0.000 0.214 156 G C 1.292 176.402 174.900 0.349 0.000 1.132 156 G CA 0.132 45.348 45.100 0.193 0.000 0.782 156 G HN 0.208 nan 8.290 nan 0.000 0.538 157 L N -0.538 120.855 121.223 0.282 0.000 2.354 157 L HA 0.275 4.579 4.340 -0.060 0.000 0.212 157 L C 2.620 179.646 176.870 0.260 0.000 1.091 157 L CA 1.029 56.059 54.840 0.318 0.000 0.828 157 L CB -0.110 42.081 42.059 0.219 0.000 0.973 157 L HN 0.166 nan 8.230 nan 0.000 0.461 158 Q N 0.108 120.024 119.800 0.193 0.000 2.096 158 Q HA -0.286 4.018 4.340 -0.060 0.000 0.208 158 Q C 2.123 178.227 176.000 0.174 0.000 0.993 158 Q CA 1.880 57.769 55.803 0.143 0.000 0.862 158 Q CB -0.127 28.674 28.738 0.105 0.000 0.915 158 Q HN 0.157 nan 8.270 nan 0.000 0.416 159 K N -0.911 119.646 120.400 0.263 0.000 2.113 159 K HA -0.108 4.175 4.320 -0.060 0.000 0.208 159 K C 1.852 178.639 176.600 0.311 0.000 1.047 159 K CA 1.304 57.774 56.287 0.304 0.000 0.928 159 K CB -0.587 32.194 32.500 0.470 0.000 0.716 159 K HN 0.161 nan 8.250 nan 0.000 0.446 160 V N -0.456 119.607 119.914 0.248 0.000 2.407 160 V HA -0.162 3.922 4.120 -0.060 0.000 0.245 160 V C 2.163 178.209 176.094 -0.080 0.000 1.041 160 V CA 1.238 63.555 62.300 0.029 0.000 1.040 160 V CB -0.262 31.602 31.823 0.069 0.000 0.671 160 V HN 0.009 nan 8.190 nan 0.000 0.455 161 V N 0.419 120.344 119.914 0.018 0.000 2.287 161 V HA -0.293 3.791 4.120 -0.060 0.000 0.248 161 V C 2.343 178.399 176.094 -0.064 0.000 1.053 161 V CA 2.279 64.564 62.300 -0.024 0.000 1.027 161 V CB -0.765 31.075 31.823 0.028 0.000 0.646 161 V HN 0.553 nan 8.190 nan 0.000 0.447 162 D N -0.240 120.156 120.400 -0.008 0.000 2.133 162 D HA -0.164 4.440 4.640 -0.060 0.000 0.195 162 D C 2.038 178.314 176.300 -0.040 0.000 0.997 162 D CA 1.613 55.609 54.000 -0.006 0.000 0.840 162 D CB -0.396 40.428 40.800 0.040 0.000 0.947 162 D HN 0.375 nan 8.370 nan 0.000 0.452 163 V N 0.935 120.819 119.914 -0.050 0.000 3.217 163 V HA -0.064 4.020 4.120 -0.060 0.000 0.264 163 V C 2.187 178.156 176.094 -0.210 0.000 1.135 163 V CA 0.422 62.666 62.300 -0.094 0.000 1.142 163 V CB -0.315 31.486 31.823 -0.037 0.000 0.754 163 V HN 0.169 nan 8.190 nan 0.000 0.484 164 L N -0.316 120.734 121.223 -0.288 0.000 2.127 164 L HA -0.188 4.115 4.340 -0.060 0.000 0.211 164 L C 2.294 179.020 176.870 -0.240 0.000 1.089 164 L CA 1.846 56.463 54.840 -0.371 0.000 0.757 164 L CB -0.817 40.971 42.059 -0.451 0.000 0.899 164 L HN 0.351 nan 8.230 nan 0.000 0.434 165 D N -0.133 120.170 120.400 -0.162 0.000 2.182 165 D HA -0.144 4.460 4.640 -0.060 0.000 0.201 165 D C 2.259 178.499 176.300 -0.101 0.000 0.986 165 D CA 1.738 55.670 54.000 -0.113 0.000 0.847 165 D CB -0.023 40.730 40.800 -0.078 0.000 0.942 165 D HN 0.406 nan 8.370 nan 0.000 0.467 166 S N 0.164 115.800 115.700 -0.107 0.000 2.562 166 S HA -0.001 4.433 4.470 -0.060 0.000 0.221 166 S C 1.479 176.020 174.600 -0.100 0.000 0.975 166 S CA -0.177 57.971 58.200 -0.087 0.000 0.918 166 S CB -0.480 62.679 63.200 -0.069 0.000 0.772 166 S HN 0.452 nan 8.310 nan 0.000 0.531 167 I N -2.486 118.002 120.570 -0.136 0.000 3.083 167 I HA 0.501 4.635 4.170 -0.060 0.000 0.336 167 I C 1.004 177.047 176.117 -0.123 0.000 1.497 167 I CA -0.748 60.473 61.300 -0.131 0.000 0.936 167 I CB 0.472 38.369 38.000 -0.171 0.000 1.671 167 I HN -0.067 nan 8.210 nan 0.000 0.535 168 K N 1.747 122.085 120.400 -0.102 0.000 2.097 168 K HA -0.054 4.230 4.320 -0.060 0.000 0.206 168 K C 0.829 177.396 176.600 -0.055 0.000 1.049 168 K CA 1.886 58.122 56.287 -0.086 0.000 0.933 168 K CB 0.118 32.576 32.500 -0.069 0.000 0.717 168 K HN 0.707 nan 8.250 nan 0.000 0.442 169 T N -1.900 112.628 114.554 -0.043 0.000 2.942 169 T HA 0.248 4.562 4.350 -0.060 0.000 0.289 169 T C -0.625 174.060 174.700 -0.025 0.000 1.044 169 T CA -1.110 60.975 62.100 -0.024 0.000 1.023 169 T CB 1.824 70.681 68.868 -0.019 0.000 1.123 169 T HN 0.077 nan 8.240 nan 0.000 0.512 170 K N 0.033 120.422 120.400 -0.018 0.000 2.550 170 K HA 0.261 4.545 4.320 -0.060 0.000 0.280 170 K C 1.488 178.061 176.600 -0.044 0.000 0.987 170 K CA 1.515 57.780 56.287 -0.036 0.000 1.048 170 K CB -0.650 31.818 32.500 -0.052 0.000 0.879 170 K HN 1.148 nan 8.250 nan 0.000 0.491 171 G N 3.076 111.847 108.800 -0.049 0.000 2.284 171 G HA2 -0.288 3.636 3.960 -0.060 0.000 0.247 171 G HA3 -0.288 3.636 3.960 -0.060 0.000 0.247 171 G C -0.183 174.691 174.900 -0.043 0.000 1.012 171 G CA 0.255 45.327 45.100 -0.047 0.000 0.618 171 G HN 0.613 nan 8.290 nan 0.000 0.521 172 K N 1.443 121.816 120.400 -0.045 0.000 2.326 172 K HA 0.503 4.787 4.320 -0.060 0.000 0.275 172 K C 0.434 177.000 176.600 -0.057 0.000 1.018 172 K CA 0.736 56.993 56.287 -0.049 0.000 0.962 172 K CB 1.017 33.484 32.500 -0.054 0.000 0.953 172 K HN 0.602 nan 8.250 nan 0.000 0.475 173 S N -0.004 115.662 115.700 -0.057 0.000 2.595 173 S HA 0.828 5.262 4.470 -0.060 0.000 0.281 173 S C -1.329 173.235 174.600 -0.061 0.000 1.117 173 S CA -1.052 57.109 58.200 -0.065 0.000 0.873 173 S CB 2.188 65.356 63.200 -0.054 0.000 1.108 173 S HN 0.659 nan 8.310 nan 0.000 0.477 174 A N 0.869 123.650 122.820 -0.065 0.000 2.549 174 A HA 0.662 4.945 4.320 -0.060 0.000 0.297 174 A C -1.089 176.495 177.584 -0.000 0.000 1.061 174 A CA -0.785 51.231 52.037 -0.036 0.000 0.690 174 A CB 1.021 19.994 19.000 -0.045 0.000 1.287 174 A HN 0.841 nan 8.150 nan 0.000 0.402 175 D N 0.250 120.665 120.400 0.024 0.000 2.443 175 D HA 0.268 4.872 4.640 -0.060 0.000 0.239 175 D C -1.336 175.053 176.300 0.149 0.000 1.136 175 D CA 1.477 55.505 54.000 0.047 0.000 0.879 175 D CB 0.621 41.432 40.800 0.019 0.000 1.195 175 D HN 0.345 nan 8.370 nan 0.000 0.443 176 F N 1.854 121.744 119.950 -0.100 0.000 2.872 176 F HA 0.063 4.560 4.527 -0.049 0.000 0.363 176 F C -0.090 175.655 175.800 -0.092 0.000 1.357 176 F CA -0.492 57.443 58.000 -0.108 0.000 1.174 176 F CB 0.598 39.490 39.000 -0.179 0.000 1.860 176 F HN 0.069 nan 8.300 nan 0.000 0.615 177 T N -1.245 113.219 114.554 -0.150 0.000 2.927 177 T HA 0.396 4.710 4.350 -0.060 0.000 0.281 177 T C 0.316 174.922 174.700 -0.155 0.000 0.998 177 T CA -0.352 61.675 62.100 -0.120 0.000 1.019 177 T CB 1.371 70.203 68.868 -0.060 0.000 1.061 177 T HN 0.459 nan 8.240 nan 0.000 0.518 178 N N -1.251 117.410 118.700 -0.065 0.000 2.747 178 N HA -0.173 4.530 4.740 -0.060 0.000 0.249 178 N C -1.089 174.413 175.510 -0.014 0.000 1.107 178 N CA 0.495 53.525 53.050 -0.033 0.000 0.707 178 N CB -1.876 36.584 38.487 -0.046 0.000 1.054 178 N HN 0.638 nan 8.380 nan 0.000 0.555 179 F N 1.282 121.152 119.950 -0.134 0.000 2.404 179 F HA 0.423 4.918 4.527 -0.052 0.000 0.339 179 F C 0.151 176.049 175.800 0.163 0.000 1.105 179 F CA -1.143 56.834 58.000 -0.039 0.000 1.087 179 F CB 0.943 39.939 39.000 -0.007 0.000 1.143 179 F HN -0.043 nan 8.300 nan 0.000 0.491 180 D N 7.805 127.820 120.400 -0.641 0.000 2.373 180 D HA 0.287 4.891 4.640 -0.060 0.000 0.227 180 D C -1.783 174.216 176.300 -0.501 0.000 1.091 180 D CA -2.324 51.454 54.000 -0.371 0.000 0.840 180 D CB 1.887 42.531 40.800 -0.260 0.000 1.060 180 D HN 0.295 nan 8.370 nan 0.000 0.502 181 P HA -0.027 nan 4.420 nan 0.000 0.229 181 P C 0.950 178.278 177.300 0.048 0.000 1.160 181 P CA 0.282 63.408 63.100 0.043 0.000 0.777 181 P CB 0.476 32.136 31.700 -0.067 0.000 0.814 182 R N -0.164 120.379 120.500 0.072 0.000 2.293 182 R HA 0.014 4.318 4.340 -0.060 0.000 0.219 182 R C 2.251 178.560 176.300 0.015 0.000 1.091 182 R CA 1.068 57.219 56.100 0.085 0.000 1.004 182 R CB -0.791 29.548 30.300 0.065 0.000 0.865 182 R HN 0.243 nan 8.270 nan 0.000 0.469 183 G N -0.025 108.755 108.800 -0.034 0.000 2.985 183 G HA2 -0.023 3.901 3.960 -0.060 0.000 0.209 183 G HA3 -0.023 3.901 3.960 -0.060 0.000 0.209 183 G C 1.117 176.047 174.900 0.050 0.000 1.165 183 G CA -0.110 44.984 45.100 -0.009 0.000 0.776 183 G HN 0.159 nan 8.290 nan 0.000 0.541 184 L N 0.160 121.416 121.223 0.056 0.000 2.640 184 L HA 0.387 4.691 4.340 -0.060 0.000 0.230 184 L C 0.497 177.389 176.870 0.036 0.000 1.123 184 L CA -0.165 54.717 54.840 0.070 0.000 0.900 184 L CB 0.103 42.179 42.059 0.029 0.000 1.146 184 L HN 0.048 nan 8.230 nan 0.000 0.484 185 L N 1.778 123.017 121.223 0.028 0.000 2.371 185 L HA 0.306 4.610 4.340 -0.060 0.000 0.272 185 L C -1.733 175.139 176.870 0.004 0.000 1.124 185 L CA -1.720 53.125 54.840 0.008 0.000 0.816 185 L CB 0.357 42.414 42.059 -0.003 0.000 1.129 185 L HN -0.120 nan 8.230 nan 0.000 0.448 186 P HA 0.148 nan 4.420 nan 0.000 0.279 186 P C 0.030 177.317 177.300 -0.022 0.000 1.282 186 P CA -0.460 62.635 63.100 -0.008 0.000 0.788 186 P CB 0.981 32.671 31.700 -0.016 0.000 1.139 187 E N -0.315 119.870 120.200 -0.025 0.000 2.031 187 E HA -0.058 4.256 4.350 -0.060 0.000 0.193 187 E C 0.788 177.361 176.600 -0.044 0.000 0.994 187 E CA 1.231 57.612 56.400 -0.031 0.000 0.800 187 E CB -0.243 29.439 29.700 -0.029 0.000 0.752 187 E HN 0.529 nan 8.360 nan 0.000 0.447 188 S N 0.006 115.670 115.700 -0.061 0.000 2.617 188 S HA 0.348 4.782 4.470 -0.060 0.000 0.283 188 S C 0.423 174.978 174.600 -0.074 0.000 1.189 188 S CA -0.723 57.432 58.200 -0.075 0.000 1.036 188 S CB 1.277 64.412 63.200 -0.109 0.000 1.014 188 S HN 0.145 nan 8.310 nan 0.000 0.522 189 L N 0.910 122.101 121.223 -0.053 0.000 2.928 189 L HA 0.338 4.641 4.340 -0.060 0.000 0.246 189 L C -0.339 176.567 176.870 0.060 0.000 1.239 189 L CA -0.362 54.467 54.840 -0.019 0.000 1.035 189 L CB -0.426 41.619 42.059 -0.024 0.000 1.360 189 L HN 0.596 nan 8.230 nan 0.000 0.529 190 D N 1.256 121.623 120.400 -0.055 0.000 2.414 190 D HA 0.256 4.860 4.640 -0.060 0.000 0.242 190 D C -0.388 175.860 176.300 -0.086 0.000 1.129 190 D CA 0.657 54.580 54.000 -0.128 0.000 0.885 190 D CB 0.748 41.285 40.800 -0.437 0.000 1.198 190 D HN 0.159 nan 8.370 nan 0.000 0.437 191 Y N -1.138 119.108 120.300 -0.090 0.000 2.689 191 Y HA 0.671 5.185 4.550 -0.060 0.000 0.333 191 Y C -1.342 174.562 175.900 0.006 0.000 1.190 191 Y CA -1.413 56.625 58.100 -0.103 0.000 1.063 191 Y CB 1.168 39.615 38.460 -0.021 0.000 1.294 191 Y HN 0.208 nan 8.280 nan 0.000 0.466 192 W N 0.504 122.066 121.300 0.436 0.000 2.761 192 W HA 0.640 5.263 4.660 -0.062 0.000 0.340 192 W C -0.876 175.876 176.519 0.389 0.000 1.072 192 W CA -0.796 56.732 57.345 0.304 0.000 1.215 192 W CB 2.306 31.921 29.460 0.259 0.000 1.420 192 W HN 0.702 nan 8.180 nan 0.000 0.519 193 T N 2.241 117.125 114.554 0.551 0.000 2.916 193 T HA 0.679 4.993 4.350 -0.060 0.000 0.305 193 T C -1.751 173.185 174.700 0.393 0.000 1.119 193 T CA -0.222 62.122 62.100 0.406 0.000 1.008 193 T CB 1.473 70.538 68.868 0.328 0.000 1.129 193 T HN 0.342 nan 8.240 nan 0.000 0.480 194 Y N 1.837 122.258 120.300 0.201 0.000 2.641 194 Y HA 0.751 5.264 4.550 -0.061 0.000 0.333 194 Y C -3.295 172.724 175.900 0.199 0.000 1.174 194 Y CA -2.310 55.888 58.100 0.162 0.000 1.057 194 Y CB 0.827 39.364 38.460 0.129 0.000 1.322 194 Y HN 0.409 nan 8.280 nan 0.000 0.457 195 P HA 0.529 nan 4.420 nan 0.000 0.293 195 P C -0.533 176.880 177.300 0.188 0.000 1.300 195 P CA 0.336 63.495 63.100 0.099 0.000 0.792 195 P CB 2.011 33.787 31.700 0.126 0.000 0.925 196 G N 1.773 110.678 108.800 0.174 0.000 3.039 196 G HA2 0.674 4.597 3.960 -0.060 0.000 0.202 196 G HA3 0.674 4.597 3.960 -0.060 0.000 0.202 196 G C -0.904 174.176 174.900 0.298 0.000 1.151 196 G CA -0.288 45.007 45.100 0.324 0.000 0.836 196 G HN 0.683 nan 8.290 nan 0.000 0.598 197 S N -1.550 114.395 115.700 0.409 0.000 2.688 197 S HA 0.666 5.100 4.470 -0.060 0.000 0.275 197 S C -0.763 174.069 174.600 0.387 0.000 1.175 197 S CA -0.796 57.577 58.200 0.289 0.000 0.818 197 S CB 0.709 64.016 63.200 0.178 0.000 1.157 197 S HN 0.701 nan 8.310 nan 0.000 0.482 198 L N 1.612 122.963 121.223 0.214 0.000 2.461 198 L HA 0.287 4.591 4.340 -0.060 0.000 0.272 198 L C 1.776 178.765 176.870 0.199 0.000 1.197 198 L CA 0.053 55.018 54.840 0.208 0.000 0.836 198 L CB 0.268 42.365 42.059 0.064 0.000 1.105 198 L HN 1.064 nan 8.230 nan 0.000 0.477 199 T N -3.268 111.444 114.554 0.263 0.000 3.107 199 T HA 0.072 4.386 4.350 -0.060 0.000 0.249 199 T C 0.550 175.337 174.700 0.145 0.000 1.096 199 T CA 0.235 62.464 62.100 0.215 0.000 1.012 199 T CB -0.344 68.663 68.868 0.232 0.000 0.977 199 T HN 0.781 nan 8.240 nan 0.000 0.527 200 T N -1.487 112.989 114.554 -0.130 0.000 2.883 200 T HA 0.636 4.950 4.350 -0.060 0.000 0.296 200 T C -3.425 170.637 174.700 -1.064 0.000 1.117 200 T CA -2.290 59.341 62.100 -0.782 0.000 1.006 200 T CB 1.799 70.216 68.868 -0.752 0.000 1.191 200 T HN -0.236 nan 8.240 nan 0.000 0.508 201 P HA 0.150 nan 4.420 nan 0.000 0.267 201 P C -1.653 175.014 177.300 -1.055 0.000 1.201 201 P CA -1.059 60.960 63.100 -1.801 0.000 0.775 201 P CB 0.114 30.128 31.700 -2.810 0.000 0.854 202 P HA 0.016 nan 4.420 nan 0.000 0.247 202 P C 0.177 177.251 177.300 -0.377 0.000 1.225 202 P CA 0.393 63.121 63.100 -0.620 0.000 0.768 202 P CB -0.145 31.475 31.700 -0.133 0.000 1.020 203 L N -2.561 118.439 121.223 -0.372 0.000 3.737 203 L HA -0.206 4.098 4.340 -0.060 0.000 0.418 203 L C 0.389 177.240 176.870 -0.031 0.000 1.216 203 L CA 0.062 54.808 54.840 -0.157 0.000 0.915 203 L CB -2.256 39.733 42.059 -0.118 0.000 1.834 203 L HN 0.089 nan 8.230 nan 0.000 0.943 204 L N 0.582 121.788 121.223 -0.028 0.000 2.490 204 L HA 0.035 4.339 4.340 -0.060 0.000 0.274 204 L C 1.216 178.105 176.870 0.032 0.000 1.201 204 L CA 0.357 55.200 54.840 0.005 0.000 0.869 204 L CB 0.228 42.280 42.059 -0.012 0.000 1.123 204 L HN 0.167 nan 8.230 nan 0.000 0.484 205 E N 2.410 122.633 120.200 0.037 0.000 2.028 205 E HA 0.131 4.445 4.350 -0.060 0.000 0.275 205 E C -0.249 176.372 176.600 0.033 0.000 1.171 205 E CA -0.266 56.169 56.400 0.058 0.000 1.186 205 E CB 0.127 29.866 29.700 0.064 0.000 1.256 205 E HN 0.620 nan 8.360 nan 0.000 0.474 206 C N 0.836 120.146 119.300 0.017 0.000 3.255 206 C HA 0.259 4.682 4.460 -0.060 0.000 0.282 206 C C 0.517 175.496 174.990 -0.017 0.000 1.441 206 C CA -0.584 58.428 59.018 -0.010 0.000 1.785 206 C CB -0.529 27.179 27.740 -0.054 0.000 2.583 206 C HN 0.251 nan 8.230 nan 0.000 0.615 207 V N 1.316 121.213 119.914 -0.030 0.000 2.513 207 V HA 0.445 4.529 4.120 -0.060 0.000 0.299 207 V C 0.070 176.052 176.094 -0.186 0.000 1.035 207 V CA 0.206 62.410 62.300 -0.160 0.000 0.889 207 V CB 1.836 33.455 31.823 -0.341 0.000 0.988 207 V HN 0.326 nan 8.190 nan 0.000 0.440 208 T N 4.202 118.590 114.554 -0.275 0.000 2.781 208 T HA 0.307 4.621 4.350 -0.060 0.000 0.305 208 T C -0.561 173.906 174.700 -0.388 0.000 1.001 208 T CA -0.068 61.884 62.100 -0.246 0.000 0.950 208 T CB 0.049 68.781 68.868 -0.227 0.000 0.955 208 T HN 0.560 nan 8.240 nan 0.000 0.471 209 W N 3.691 124.763 121.300 -0.380 0.000 2.272 209 W HA 0.531 5.152 4.660 -0.064 0.000 0.318 209 W C 0.119 176.480 176.519 -0.264 0.000 1.255 209 W CA -0.745 56.362 57.345 -0.397 0.000 1.200 209 W CB 0.524 29.557 29.460 -0.712 0.000 1.170 209 W HN 0.457 nan 8.180 nan 0.000 0.549 210 I N 4.976 125.557 120.570 0.019 0.000 2.521 210 I HA 0.152 4.286 4.170 -0.060 0.000 0.277 210 I C -0.814 175.344 176.117 0.069 0.000 1.054 210 I CA -0.850 60.433 61.300 -0.028 0.000 1.117 210 I CB 0.651 38.470 38.000 -0.301 0.000 1.217 210 I HN -0.087 nan 8.210 nan 0.000 0.469 211 V N 6.545 126.583 119.914 0.206 0.000 2.364 211 V HA 0.329 4.413 4.120 -0.060 0.000 0.272 211 V C 0.496 176.731 176.094 0.235 0.000 1.036 211 V CA -0.497 61.905 62.300 0.171 0.000 0.880 211 V CB 1.376 33.323 31.823 0.207 0.000 0.991 211 V HN 0.487 nan 8.190 nan 0.000 0.460 212 L N 4.520 125.776 121.223 0.055 0.000 2.426 212 L HA 0.271 4.575 4.340 -0.060 0.000 0.271 212 L C 1.660 178.507 176.870 -0.039 0.000 1.169 212 L CA -0.056 54.780 54.840 -0.006 0.000 0.836 212 L CB 0.486 42.518 42.059 -0.045 0.000 1.112 212 L HN 0.698 nan 8.230 nan 0.000 0.465 213 K N 2.246 122.447 120.400 -0.332 0.000 2.062 213 K HA -0.081 4.203 4.320 -0.060 0.000 0.205 213 K C 0.687 177.207 176.600 -0.132 0.000 1.051 213 K CA 0.938 56.914 56.287 -0.518 0.000 0.941 213 K CB 0.228 32.126 32.500 -1.003 0.000 0.719 213 K HN 0.625 nan 8.250 nan 0.000 0.440 214 E N 2.558 122.677 120.200 -0.134 0.000 2.180 214 E HA 0.137 4.451 4.350 -0.060 0.000 0.283 214 E C -2.370 174.243 176.600 0.021 0.000 1.061 214 E CA -2.414 53.956 56.400 -0.050 0.000 0.861 214 E CB 0.996 30.647 29.700 -0.082 0.000 1.056 214 E HN 0.172 nan 8.360 nan 0.000 0.407 215 P HA 0.181 nan 4.420 nan 0.000 0.281 215 P C -0.217 177.122 177.300 0.065 0.000 1.249 215 P CA -0.356 62.779 63.100 0.058 0.000 0.810 215 P CB 0.914 32.615 31.700 0.001 0.000 1.008 216 I N -0.959 119.657 120.570 0.075 0.000 2.577 216 I HA 0.541 4.675 4.170 -0.060 0.000 0.300 216 I C 0.245 176.418 176.117 0.094 0.000 0.990 216 I CA -0.795 60.551 61.300 0.077 0.000 1.283 216 I CB 1.442 39.491 38.000 0.082 0.000 1.411 216 I HN 0.271 nan 8.210 nan 0.000 0.515 217 S N 4.752 120.498 115.700 0.078 0.000 2.509 217 S HA 0.811 5.245 4.470 -0.060 0.000 0.297 217 S C -0.363 174.269 174.600 0.053 0.000 1.118 217 S CA -0.527 57.717 58.200 0.072 0.000 1.074 217 S CB 1.706 64.942 63.200 0.060 0.000 1.038 217 S HN 0.999 nan 8.310 nan 0.000 0.498 218 V N -0.001 119.932 119.914 0.032 0.000 3.040 218 V HA 0.891 4.975 4.120 -0.060 0.000 0.312 218 V C -0.003 176.071 176.094 -0.033 0.000 1.115 218 V CA -0.754 61.540 62.300 -0.010 0.000 0.998 218 V CB 1.326 33.112 31.823 -0.061 0.000 1.042 218 V HN 1.186 nan 8.190 nan 0.000 0.433 219 S N 1.017 116.687 115.700 -0.049 0.000 2.617 219 S HA 0.301 4.735 4.470 -0.060 0.000 0.269 219 S C 1.463 176.019 174.600 -0.074 0.000 1.292 219 S CA 0.336 58.507 58.200 -0.047 0.000 1.010 219 S CB 1.224 64.403 63.200 -0.034 0.000 0.944 219 S HN 1.726 nan 8.310 nan 0.000 0.536 220 S N 1.063 116.732 115.700 -0.050 0.000 2.365 220 S HA -0.232 4.202 4.470 -0.060 0.000 0.225 220 S C 1.546 176.103 174.600 -0.070 0.000 1.039 220 S CA 1.959 60.128 58.200 -0.051 0.000 1.033 220 S CB -0.892 62.292 63.200 -0.027 0.000 0.887 220 S HN 0.795 nan 8.310 nan 0.000 0.447 221 E N 0.955 121.119 120.200 -0.060 0.000 2.077 221 E HA -0.123 4.191 4.350 -0.060 0.000 0.193 221 E C 2.450 178.991 176.600 -0.097 0.000 0.989 221 E CA 1.490 57.853 56.400 -0.062 0.000 0.800 221 E CB -0.299 29.377 29.700 -0.041 0.000 0.746 221 E HN 0.656 nan 8.360 nan 0.000 0.452 222 Q N -0.114 119.611 119.800 -0.125 0.000 2.061 222 Q HA -0.143 4.161 4.340 -0.060 0.000 0.204 222 Q C 2.217 177.981 176.000 -0.394 0.000 0.984 222 Q CA 1.526 57.212 55.803 -0.195 0.000 0.846 222 Q CB -0.025 28.606 28.738 -0.179 0.000 0.902 222 Q HN 0.188 nan 8.270 nan 0.000 0.421 223 V N 0.867 120.524 119.914 -0.429 0.000 2.548 223 V HA -0.206 3.878 4.120 -0.060 0.000 0.249 223 V C 2.150 178.069 176.094 -0.292 0.000 1.055 223 V CA 0.978 62.929 62.300 -0.582 0.000 1.065 223 V CB -0.389 31.217 31.823 -0.362 0.000 0.681 223 V HN 0.366 nan 8.190 nan 0.000 0.462 224 L N -0.116 121.011 121.223 -0.160 0.000 2.013 224 L HA -0.260 4.044 4.340 -0.060 0.000 0.212 224 L C 2.654 179.488 176.870 -0.059 0.000 1.073 224 L CA 1.866 56.662 54.840 -0.073 0.000 0.753 224 L CB -0.355 41.673 42.059 -0.053 0.000 0.890 224 L HN 0.303 nan 8.230 nan 0.000 0.432 225 K N -1.143 119.215 120.400 -0.071 0.000 2.283 225 K HA -0.158 4.126 4.320 -0.060 0.000 0.202 225 K C 1.968 178.545 176.600 -0.038 0.000 1.048 225 K CA 0.958 57.216 56.287 -0.049 0.000 0.948 225 K CB -0.122 32.349 32.500 -0.048 0.000 0.742 225 K HN 0.165 nan 8.250 nan 0.000 0.458 226 F N 1.636 121.341 119.950 -0.409 0.000 2.113 226 F HA -0.086 4.413 4.527 -0.047 0.000 0.297 226 F C 2.021 177.537 175.800 -0.473 0.000 1.103 226 F CA 1.122 58.694 58.000 -0.714 0.000 1.248 226 F CB -0.487 37.799 39.000 -1.190 0.000 0.999 226 F HN -0.081 nan 8.300 nan 0.000 0.475 227 R N -0.189 120.292 120.500 -0.032 0.000 2.357 227 R HA -0.119 4.185 4.340 -0.060 0.000 0.202 227 R C 1.467 177.814 176.300 0.078 0.000 1.047 227 R CA 0.570 56.758 56.100 0.147 0.000 1.034 227 R CB -0.214 30.175 30.300 0.148 0.000 0.875 227 R HN 0.080 nan 8.270 nan 0.000 0.473 228 K N 0.090 120.492 120.400 0.004 0.000 2.379 228 K HA 0.159 4.443 4.320 -0.060 0.000 0.194 228 K C 0.419 176.997 176.600 -0.036 0.000 1.031 228 K CA 0.148 56.424 56.287 -0.019 0.000 1.037 228 K CB 0.316 32.791 32.500 -0.043 0.000 0.824 228 K HN 0.021 nan 8.250 nan 0.000 0.516 229 L N 0.702 121.901 121.223 -0.040 0.000 2.474 229 L HA 0.063 4.367 4.340 -0.060 0.000 0.259 229 L C -0.014 176.823 176.870 -0.055 0.000 1.232 229 L CA 0.173 54.984 54.840 -0.048 0.000 0.821 229 L CB 0.270 42.328 42.059 -0.002 0.000 1.108 229 L HN 0.173 nan 8.230 nan 0.000 0.495 230 N N -0.913 117.754 118.700 -0.055 0.000 2.238 230 N HA 0.276 4.980 4.740 -0.060 0.000 0.302 230 N C -0.038 175.467 175.510 -0.008 0.000 1.072 230 N CA -0.715 52.303 53.050 -0.054 0.000 0.792 230 N CB 1.782 40.267 38.487 -0.004 0.000 1.425 230 N HN 0.331 nan 8.380 nan 0.000 0.478 231 F N 0.629 120.600 119.950 0.036 0.000 2.206 231 F HA -0.043 4.424 4.527 -0.099 0.000 0.298 231 F C 1.589 177.364 175.800 -0.041 0.000 1.090 231 F CA 0.421 58.419 58.000 -0.002 0.000 1.323 231 F CB -0.311 38.700 39.000 0.017 0.000 1.028 231 F HN 0.508 nan 8.300 nan 0.000 0.492 232 N N 0.804 119.609 118.700 0.176 0.000 2.482 232 N HA 0.155 4.859 4.740 -0.060 0.000 0.260 232 N C 0.505 176.032 175.510 0.028 0.000 1.236 232 N CA 0.377 53.473 53.050 0.076 0.000 0.938 232 N CB 0.985 39.513 38.487 0.068 0.000 1.128 232 N HN 0.123 nan 8.380 nan 0.000 0.448 233 G N -0.136 108.666 108.800 0.002 0.000 2.588 233 G HA2 0.073 3.997 3.960 -0.060 0.000 0.281 233 G HA3 0.073 3.997 3.960 -0.060 0.000 0.281 233 G C -0.354 174.541 174.900 -0.009 0.000 1.236 233 G CA -0.559 44.533 45.100 -0.014 0.000 0.969 233 G HN 0.732 nan 8.290 nan 0.000 0.504 234 E N -0.781 119.409 120.200 -0.016 0.000 2.392 234 E HA 0.344 4.657 4.350 -0.060 0.000 0.264 234 E C 1.261 177.854 176.600 -0.010 0.000 1.024 234 E CA 1.019 57.411 56.400 -0.013 0.000 0.903 234 E CB 0.410 30.100 29.700 -0.018 0.000 0.963 234 E HN 0.924 nan 8.360 nan 0.000 0.432 235 G N 3.330 112.126 108.800 -0.006 0.000 2.179 235 G HA2 -0.276 3.648 3.960 -0.060 0.000 0.260 235 G HA3 -0.276 3.648 3.960 -0.060 0.000 0.260 235 G C 0.035 174.935 174.900 -0.000 0.000 0.977 235 G CA 0.493 45.590 45.100 -0.004 0.000 0.641 235 G HN 0.574 nan 8.290 nan 0.000 0.533 236 E N 0.467 120.669 120.200 0.003 0.000 2.239 236 E HA 0.506 4.820 4.350 -0.060 0.000 0.261 236 E C -2.384 174.226 176.600 0.016 0.000 1.016 236 E CA -2.099 54.306 56.400 0.009 0.000 0.882 236 E CB 0.947 30.653 29.700 0.011 0.000 1.190 236 E HN 0.103 nan 8.360 nan 0.000 0.415 237 P HA -0.040 nan 4.420 nan 0.000 0.268 237 P C -0.845 176.478 177.300 0.039 0.000 1.208 237 P CA 0.169 63.285 63.100 0.027 0.000 0.777 237 P CB 0.446 32.163 31.700 0.028 0.000 0.875 238 E N 1.734 121.957 120.200 0.039 0.000 2.194 238 E HA 0.087 4.401 4.350 -0.060 0.000 0.284 238 E C -0.680 175.963 176.600 0.071 0.000 1.035 238 E CA -0.158 56.270 56.400 0.048 0.000 0.836 238 E CB 0.388 30.108 29.700 0.032 0.000 1.070 238 E HN 0.323 nan 8.360 nan 0.000 0.401 239 E N 4.875 125.137 120.200 0.103 0.000 2.186 239 E HA 0.221 4.535 4.350 -0.060 0.000 0.255 239 E C -0.614 176.062 176.600 0.126 0.000 0.881 239 E CA -0.545 55.953 56.400 0.164 0.000 0.752 239 E CB 0.932 30.782 29.700 0.251 0.000 1.176 239 E HN 0.540 nan 8.360 nan 0.000 0.421 240 L N 4.092 125.356 121.223 0.069 0.000 2.540 240 L HA 0.028 4.332 4.340 -0.060 0.000 0.276 240 L C 0.765 177.476 176.870 -0.265 0.000 1.212 240 L CA 0.655 55.479 54.840 -0.027 0.000 0.893 240 L CB 0.208 42.287 42.059 0.034 0.000 1.138 240 L HN 0.569 nan 8.230 nan 0.000 0.491 241 M N 6.440 125.755 119.600 -0.474 0.000 2.557 241 M HA 0.318 4.762 4.480 -0.060 0.000 0.328 241 M C -0.675 175.442 176.300 -0.306 0.000 1.423 241 M CA -0.273 54.388 55.300 -1.066 0.000 1.418 241 M CB -0.086 32.140 32.600 -0.624 0.000 1.381 241 M HN 0.467 nan 8.290 nan 0.000 0.467 242 V N 0.975 120.729 119.914 -0.267 0.000 3.159 242 V HA 0.562 4.646 4.120 -0.060 0.000 0.308 242 V C -0.404 175.697 176.094 0.012 0.000 1.190 242 V CA -0.925 61.382 62.300 0.012 0.000 1.037 242 V CB 1.967 33.906 31.823 0.194 0.000 1.060 242 V HN 0.744 nan 8.190 nan 0.000 0.437 243 D N 2.074 122.508 120.400 0.057 0.000 2.689 243 D HA -0.153 4.451 4.640 -0.060 0.000 0.237 243 D C 0.176 176.264 176.300 -0.353 0.000 1.148 243 D CA 1.361 55.420 54.000 0.099 0.000 0.656 243 D CB -0.936 39.926 40.800 0.103 0.000 1.050 243 D HN 1.064 nan 8.370 nan 0.000 0.426 244 N N 0.564 119.000 118.700 -0.440 0.000 3.250 244 N HA 0.092 4.796 4.740 -0.060 0.000 0.307 244 N C -0.103 175.082 175.510 -0.542 0.000 1.355 244 N CA -0.499 51.897 53.050 -1.089 0.000 1.192 244 N CB -0.445 37.615 38.487 -0.712 0.000 1.478 244 N HN 0.430 nan 8.380 nan 0.000 0.543 245 W N -0.613 120.530 121.300 -0.262 0.000 2.950 245 W HA 0.533 5.156 4.660 -0.061 0.000 0.340 245 W C -0.656 176.006 176.519 0.240 0.000 1.139 245 W CA -1.060 56.340 57.345 0.092 0.000 1.188 245 W CB 0.817 30.312 29.460 0.058 0.000 1.426 245 W HN -0.097 nan 8.180 nan 0.000 0.531 246 R N 3.706 124.456 120.500 0.416 0.000 2.312 246 R HA 0.389 4.693 4.340 -0.060 0.000 0.311 246 R C -2.082 174.357 176.300 0.232 0.000 1.004 246 R CA -1.646 54.572 56.100 0.196 0.000 0.902 246 R CB 1.427 31.832 30.300 0.175 0.000 1.073 246 R HN 0.139 nan 8.270 nan 0.000 0.457 247 P HA -0.010 nan 4.420 nan 0.000 0.269 247 P C -0.893 176.442 177.300 0.058 0.000 1.215 247 P CA -0.117 63.085 63.100 0.169 0.000 0.780 247 P CB 0.674 32.397 31.700 0.039 0.000 0.898 248 A N 3.365 126.210 122.820 0.043 0.000 2.548 248 A HA 0.064 4.348 4.320 -0.060 0.000 0.247 248 A C 0.636 178.191 177.584 -0.049 0.000 1.067 248 A CA 0.097 52.113 52.037 -0.036 0.000 0.757 248 A CB -0.395 18.579 19.000 -0.043 0.000 0.996 248 A HN 0.441 nan 8.150 nan 0.000 0.504 249 Q N 2.026 121.784 119.800 -0.070 0.000 2.221 249 Q HA 0.440 4.744 4.340 -0.060 0.000 0.242 249 Q C -2.277 173.684 176.000 -0.065 0.000 0.940 249 Q CA -1.997 53.772 55.803 -0.057 0.000 0.896 249 Q CB 0.372 29.087 28.738 -0.039 0.000 1.226 249 Q HN 0.625 nan 8.270 nan 0.000 0.463 250 P HA 0.015 nan 4.420 nan 0.000 0.271 250 P C 0.469 177.736 177.300 -0.055 0.000 1.220 250 P CA -0.189 62.880 63.100 -0.052 0.000 0.768 250 P CB 0.790 32.467 31.700 -0.039 0.000 0.848 251 L N 3.651 124.830 121.223 -0.074 0.000 2.201 251 L HA -0.138 4.166 4.340 -0.060 0.000 0.212 251 L C 1.471 178.318 176.870 -0.037 0.000 1.105 251 L CA 1.477 56.267 54.840 -0.084 0.000 0.775 251 L CB -0.823 41.169 42.059 -0.111 0.000 0.913 251 L HN 0.508 nan 8.230 nan 0.000 0.440 252 K N -0.820 119.564 120.400 -0.027 0.000 1.779 252 K HA -0.388 3.896 4.320 -0.060 0.000 0.128 252 K C 0.518 177.116 176.600 -0.003 0.000 1.288 252 K CA 2.065 58.346 56.287 -0.010 0.000 0.398 252 K CB -1.306 31.195 32.500 0.002 0.000 0.609 252 K HN 0.405 nan 8.250 nan 0.000 0.874 253 N N 1.935 120.642 118.700 0.011 0.000 2.758 253 N HA 0.093 4.797 4.740 -0.060 0.000 0.293 253 N C -0.554 174.973 175.510 0.028 0.000 1.273 253 N CA -0.143 52.917 53.050 0.016 0.000 1.022 253 N CB 0.282 38.779 38.487 0.017 0.000 1.334 253 N HN 0.150 nan 8.380 nan 0.000 0.519 254 R N 0.214 120.730 120.500 0.026 0.000 2.919 254 R HA 0.410 4.714 4.340 -0.060 0.000 0.260 254 R C -0.763 175.556 176.300 0.030 0.000 1.067 254 R CA -0.626 55.504 56.100 0.049 0.000 1.003 254 R CB 1.860 32.209 30.300 0.081 0.000 1.192 254 R HN 0.128 nan 8.270 nan 0.000 0.488 255 Q N 1.415 121.249 119.800 0.057 0.000 2.305 255 Q HA 0.393 4.697 4.340 -0.060 0.000 0.271 255 Q C -1.402 174.647 176.000 0.081 0.000 1.046 255 Q CA -0.590 55.238 55.803 0.042 0.000 0.798 255 Q CB 1.879 30.640 28.738 0.038 0.000 1.286 255 Q HN 0.532 nan 8.270 nan 0.000 0.435 256 I N 3.929 124.530 120.570 0.051 0.000 2.312 256 I HA 0.274 4.408 4.170 -0.060 0.000 0.291 256 I C -0.253 175.932 176.117 0.114 0.000 1.031 256 I CA -0.293 61.069 61.300 0.103 0.000 1.293 256 I CB 0.946 38.946 38.000 -0.001 0.000 1.403 256 I HN 0.349 nan 8.210 nan 0.000 0.484 257 K N 5.403 125.897 120.400 0.156 0.000 2.130 257 K HA 0.761 5.045 4.320 -0.060 0.000 0.268 257 K C -0.486 176.184 176.600 0.117 0.000 0.983 257 K CA -0.608 55.733 56.287 0.091 0.000 0.893 257 K CB 1.935 34.468 32.500 0.054 0.000 1.066 257 K HN 0.654 nan 8.250 nan 0.000 0.450 258 A N 0.816 123.625 122.820 -0.018 0.000 2.337 258 A HA 0.302 4.586 4.320 -0.060 0.000 0.329 258 A C 0.480 177.861 177.584 -0.337 0.000 1.146 258 A CA -0.697 51.231 52.037 -0.182 0.000 0.800 258 A CB 1.051 19.798 19.000 -0.422 0.000 1.220 258 A HN 0.748 nan 8.150 nan 0.000 0.472 259 S N 0.463 115.895 115.700 -0.448 0.000 2.634 259 S HA 0.439 4.872 4.470 -0.060 0.000 0.221 259 S C -0.013 174.624 174.600 0.062 0.000 0.952 259 S CA -0.025 57.945 58.200 -0.383 0.000 0.930 259 S CB -0.966 61.703 63.200 -0.886 0.000 0.780 259 S HN 1.199 nan 8.310 nan 0.000 0.498 260 F N -0.826 119.172 119.950 0.080 0.000 2.664 260 F HA 0.865 5.356 4.527 -0.061 0.000 0.317 260 F C -0.792 175.010 175.800 0.003 0.000 1.108 260 F CA -1.447 56.587 58.000 0.055 0.000 0.957 260 F CB 1.096 40.025 39.000 -0.120 0.000 1.365 260 F HN -0.015 nan 8.300 nan 0.000 0.475 261 K N 0.000 120.316 120.400 -0.140 0.000 2.780 261 K HA 0.000 4.284 4.320 -0.060 0.000 0.191 261 K CA 0.000 56.113 56.287 -0.289 0.000 0.838 261 K CB 0.000 32.132 32.500 -0.614 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543