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 1am6_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 0.000 175.368 175.328 0.068 0.000 0.993 3 H CA 0.000 56.063 56.048 0.025 0.000 1.023 3 H CB 0.000 29.773 29.762 0.018 0.000 1.292 4 H N 3.857 123.047 119.070 0.201 0.000 2.582 4 H HA 0.191 nan 4.556 nan 0.000 0.345 4 H C 0.161 175.491 175.328 0.003 0.000 1.104 4 H CA -0.269 55.804 56.048 0.042 0.000 1.390 4 H CB 1.065 30.718 29.762 -0.182 0.000 1.461 4 H HN -0.025 8.357 8.280 0.170 0.000 0.551 5 W N 1.403 122.461 121.300 -0.403 0.000 2.123 5 W HA -0.097 nan 4.660 nan 0.000 0.351 5 W C -2.404 174.049 176.519 -0.110 0.000 1.292 5 W CA -0.786 56.423 57.345 -0.226 0.000 1.263 5 W CB 0.308 29.445 29.460 -0.539 0.000 1.165 5 W HN -0.145 7.769 8.180 -0.444 0.000 0.590 6 G N -1.535 107.395 108.800 0.217 0.000 2.604 6 G HA2 0.048 nan 3.960 nan 0.000 0.242 6 G HA3 0.048 nan 3.960 nan 0.000 0.242 6 G C -2.967 171.878 174.900 -0.092 0.000 1.208 6 G CA 0.387 45.415 45.100 -0.120 0.000 0.912 6 G HN 0.060 8.700 8.290 0.584 0.000 0.502 7 Y N -0.266 120.000 120.300 -0.058 0.000 2.707 7 Y HA 0.302 nan 4.550 nan 0.000 0.249 7 Y C 0.069 175.898 175.900 -0.120 0.000 1.166 7 Y CA -1.277 56.787 58.100 -0.060 0.000 1.184 7 Y CB 0.899 39.312 38.460 -0.078 0.000 1.240 7 Y HN -0.156 8.033 8.280 -0.152 0.000 0.547 8 G N 0.526 109.320 108.800 -0.009 0.000 2.557 8 G HA2 0.130 nan 3.960 nan 0.000 0.292 8 G HA3 0.130 nan 3.960 nan 0.000 0.292 8 G C -1.241 173.633 174.900 -0.043 0.000 1.237 8 G CA -0.884 44.208 45.100 -0.014 0.000 0.978 8 G HN -0.224 8.293 8.290 -0.037 -0.250 0.498 9 K N -1.113 119.241 120.400 -0.076 0.000 2.147 9 K HA -0.293 nan 4.320 nan 0.000 0.205 9 K C 1.856 178.276 176.600 -0.300 0.000 1.049 9 K CA 2.298 58.475 56.287 -0.184 0.000 0.936 9 K CB 0.228 32.568 32.500 -0.266 0.000 0.722 9 K HN 0.419 8.645 8.250 -0.040 0.000 0.446 10 H N -6.898 112.114 119.070 -0.096 0.000 2.592 10 H HA 0.026 nan 4.556 nan 0.000 0.265 10 H C -0.232 174.748 175.328 -0.579 0.000 0.955 10 H CA 1.491 57.359 56.048 -0.299 0.000 1.175 10 H CB 0.356 30.025 29.762 -0.155 0.000 1.433 10 H HN 0.097 8.306 8.280 -0.066 0.032 0.537 11 N N -3.380 115.200 118.700 -0.201 0.000 2.232 11 N HA 0.040 nan 4.740 nan 0.000 0.240 11 N C -0.203 175.391 175.510 0.141 0.000 1.307 11 N CA -1.082 51.933 53.050 -0.058 0.000 0.859 11 N CB 0.460 38.970 38.487 0.039 0.000 1.260 11 N HN -0.783 7.540 8.380 -0.095 0.000 0.501 12 G N 1.669 110.492 108.800 0.040 0.000 2.553 12 G HA2 0.210 nan 3.960 nan 0.000 0.278 12 G HA3 0.210 nan 3.960 nan 0.000 0.278 12 G C -1.629 172.871 174.900 -0.667 0.000 1.349 12 G CA -1.473 43.548 45.100 -0.133 0.000 1.037 12 G HN -0.274 8.019 8.290 0.006 0.000 0.508 13 P HA -0.243 nan 4.420 nan 0.000 0.218 13 P C 0.959 177.763 177.300 -0.826 0.000 1.152 13 P CA 2.557 64.580 63.100 -1.796 0.000 0.857 13 P CB -0.061 30.975 31.700 -1.107 0.000 0.787 14 E N -4.794 115.142 120.200 -0.441 0.000 2.478 14 E HA -0.257 nan 4.350 nan 0.000 0.198 14 E C 0.552 177.057 176.600 -0.159 0.000 1.046 14 E CA 1.822 58.075 56.400 -0.245 0.000 0.870 14 E CB -1.814 27.736 29.700 -0.250 0.000 0.818 14 E HN 0.429 8.499 8.360 -0.424 0.035 0.527 15 H N -2.130 116.893 119.070 -0.078 0.000 2.750 15 H HA 0.202 nan 4.556 nan 0.000 0.263 15 H C 2.031 177.417 175.328 0.097 0.000 0.964 15 H CA 1.215 57.273 56.048 0.015 0.000 1.205 15 H CB 1.071 30.862 29.762 0.047 0.000 1.454 15 H HN 0.225 8.268 8.280 -0.088 0.184 0.503 16 W N 0.096 121.458 121.300 0.104 0.000 2.325 16 W HA -0.334 nan 4.660 nan 0.000 0.299 16 W C 1.553 178.125 176.519 0.088 0.000 1.215 16 W CA 3.146 60.547 57.345 0.093 0.000 1.244 16 W CB -1.531 27.936 29.460 0.011 0.000 1.140 16 W HN -0.621 7.506 8.180 0.096 0.111 0.523 17 H N -4.267 114.964 119.070 0.267 0.000 2.457 17 H HA -0.265 nan 4.556 nan 0.000 0.297 17 H C 1.322 176.703 175.328 0.089 0.000 1.092 17 H CA 2.369 58.508 56.048 0.153 0.000 1.309 17 H CB -0.668 29.140 29.762 0.076 0.000 1.382 17 H HN 0.034 8.536 8.280 0.418 0.029 0.535 18 K N -1.429 118.669 120.400 -0.502 0.000 2.057 18 K HA -0.223 nan 4.320 nan 0.000 0.207 18 K C 0.970 177.444 176.600 -0.211 0.000 1.049 18 K CA 2.216 58.305 56.287 -0.329 0.000 0.931 18 K CB 0.088 32.407 32.500 -0.302 0.000 0.714 18 K HN -0.395 7.450 8.250 -0.621 0.033 0.440 19 D N -3.667 116.576 120.400 -0.263 0.000 2.327 19 D HA -0.004 nan 4.640 nan 0.000 0.205 19 D C 0.272 176.023 176.300 -0.915 0.000 0.989 19 D CA 1.716 55.361 54.000 -0.592 0.000 0.873 19 D CB 1.378 41.715 40.800 -0.772 0.000 0.955 19 D HN -0.728 7.551 8.370 -0.153 0.000 0.515 20 F N -1.441 118.479 119.950 -0.050 0.000 2.691 20 F HA 0.517 nan 4.527 nan 0.000 0.371 20 F C -1.885 173.925 175.800 0.017 0.000 1.159 20 F CA -3.303 54.667 58.000 -0.050 0.000 1.174 20 F CB 0.094 39.015 39.000 -0.131 0.000 1.419 20 F HN -0.167 8.104 8.300 -0.047 0.000 0.514 21 P HA -0.256 nan 4.420 nan 0.000 0.218 21 P C 1.280 178.653 177.300 0.122 0.000 1.146 21 P CA 2.672 65.841 63.100 0.115 0.000 0.813 21 P CB -0.070 31.665 31.700 0.060 0.000 0.778 22 I N -3.728 116.915 120.570 0.121 0.000 2.850 22 I HA -0.310 nan 4.170 nan 0.000 0.266 22 I C 0.542 176.722 176.117 0.105 0.000 1.257 22 I CA 0.906 62.263 61.300 0.096 0.000 1.465 22 I CB -0.341 37.705 38.000 0.077 0.000 1.091 22 I HN -0.367 7.886 8.210 0.136 0.039 0.467 23 A N 0.060 122.971 122.820 0.151 0.000 2.024 23 A HA -0.321 nan 4.320 nan 0.000 0.220 23 A C 1.181 178.828 177.584 0.104 0.000 1.164 23 A CA 2.817 54.951 52.037 0.161 0.000 0.643 23 A CB -0.512 18.644 19.000 0.260 0.000 0.806 23 A HN 0.048 8.143 8.150 0.190 0.170 0.451 24 K N -3.171 117.278 120.400 0.081 0.000 2.498 24 K HA 0.103 nan 4.320 nan 0.000 0.207 24 K C -0.205 176.415 176.600 0.034 0.000 1.033 24 K CA -1.719 54.588 56.287 0.032 0.000 1.138 24 K CB -0.362 32.137 32.500 -0.001 0.000 0.860 24 K HN -0.540 7.729 8.250 0.098 0.040 0.490 25 G N -0.970 107.860 108.800 0.051 0.000 2.583 25 G HA2 -0.122 nan 3.960 nan 0.000 0.275 25 G HA3 -0.122 nan 3.960 nan 0.000 0.275 25 G C 0.700 175.627 174.900 0.045 0.000 1.342 25 G CA -0.259 44.869 45.100 0.048 0.000 1.030 25 G HN -0.030 8.122 8.290 0.064 0.176 0.520 26 E N -1.275 118.954 120.200 0.048 0.000 2.318 26 E HA -0.010 nan 4.350 nan 0.000 0.193 26 E C 0.029 176.672 176.600 0.072 0.000 0.998 26 E CA 0.897 57.327 56.400 0.050 0.000 0.859 26 E CB 0.615 30.342 29.700 0.044 0.000 0.812 26 E HN 0.317 8.705 8.360 0.048 0.000 0.492 27 R N -2.979 117.576 120.500 0.091 0.000 2.782 27 R HA 0.234 nan 4.340 nan 0.000 0.293 27 R C -0.912 175.484 176.300 0.160 0.000 1.333 27 R CA -1.200 54.982 56.100 0.136 0.000 1.479 27 R CB 0.033 30.418 30.300 0.140 0.000 1.306 27 R HN -0.675 7.927 8.270 0.081 -0.284 0.654 28 Q N -0.133 119.746 119.800 0.132 0.000 2.259 28 Q HA 0.179 nan 4.340 nan 0.000 0.246 28 Q C -0.968 175.117 176.000 0.143 0.000 0.920 28 Q CA -0.778 55.101 55.803 0.127 0.000 0.895 28 Q CB 1.906 30.694 28.738 0.084 0.000 1.220 28 Q HN 0.028 8.361 8.270 0.104 0.000 0.439 29 S N 1.752 117.533 115.700 0.134 0.000 2.600 29 S HA 0.681 nan 4.470 nan 0.000 0.300 29 S C -2.532 172.032 174.600 -0.059 0.000 1.087 29 S CA -2.857 55.361 58.200 0.029 0.000 0.965 29 S CB 1.811 65.038 63.200 0.045 0.000 1.089 29 S HN 0.131 8.532 8.310 0.151 0.000 0.496 30 P HA 0.437 nan 4.420 nan 0.000 0.293 30 P C -1.897 175.188 177.300 -0.358 0.000 1.304 30 P CA -0.917 61.796 63.100 -0.644 0.000 0.767 30 P CB 0.886 32.058 31.700 -0.881 0.000 1.247 31 V N -8.475 111.213 119.914 -0.376 0.000 3.130 31 V HA 0.476 nan 4.120 nan 0.000 0.310 31 V C -1.827 174.171 176.094 -0.161 0.000 1.158 31 V CA -2.751 59.402 62.300 -0.246 0.000 1.029 31 V CB 3.259 34.843 31.823 -0.399 0.000 1.057 31 V HN -0.450 7.447 8.190 -0.488 0.000 0.436 32 D N -0.422 119.888 120.400 -0.150 0.000 2.264 32 D HA 0.288 nan 4.640 nan 0.000 0.250 32 D C 0.056 176.244 176.300 -0.187 0.000 1.113 32 D CA -0.604 53.321 54.000 -0.125 0.000 0.871 32 D CB 1.312 42.050 40.800 -0.105 0.000 1.167 32 D HN 0.212 8.489 8.370 -0.155 0.000 0.447 33 I N 6.041 126.477 120.570 -0.224 0.000 2.287 33 I HA -0.036 nan 4.170 nan 0.000 0.290 33 I C -1.403 174.512 176.117 -0.338 0.000 1.069 33 I CA -0.587 60.483 61.300 -0.384 0.000 1.237 33 I CB 0.662 38.258 38.000 -0.675 0.000 1.418 33 I HN 0.634 8.631 8.210 -0.173 0.110 0.481 34 D N 8.611 128.868 120.400 -0.239 0.000 2.374 34 D HA 0.109 nan 4.640 nan 0.000 0.240 34 D C 1.293 177.499 176.300 -0.157 0.000 1.229 34 D CA -0.909 53.005 54.000 -0.143 0.000 0.895 34 D CB 0.364 41.123 40.800 -0.069 0.000 1.046 34 D HN 0.191 8.426 8.370 -0.225 0.000 0.498 35 T N 4.586 119.024 114.554 -0.193 0.000 2.977 35 T HA -0.160 nan 4.350 nan 0.000 0.271 35 T C 1.286 175.868 174.700 -0.196 0.000 1.105 35 T CA 2.308 64.317 62.100 -0.151 0.000 1.116 35 T CB -0.461 68.346 68.868 -0.102 0.000 0.878 35 T HN 0.426 8.852 8.240 -0.195 -0.303 0.509 36 H N -0.515 118.573 119.070 0.030 0.000 2.544 36 H HA 0.140 nan 4.556 nan 0.000 0.269 36 H C 1.283 176.620 175.328 0.016 0.000 0.970 36 H CA 1.618 57.683 56.048 0.028 0.000 1.219 36 H CB 0.490 30.261 29.762 0.016 0.000 1.421 36 H HN -0.183 8.239 8.280 -0.083 -0.191 0.555 37 T N -5.693 108.911 114.554 0.083 0.000 3.044 37 T HA 0.154 nan 4.350 nan 0.000 0.260 37 T C 0.099 174.816 174.700 0.029 0.000 1.019 37 T CA -0.690 61.440 62.100 0.050 0.000 0.921 37 T CB 0.401 69.288 68.868 0.031 0.000 1.053 37 T HN -0.594 7.673 8.240 0.044 0.000 0.533 38 A N 2.232 125.067 122.820 0.024 0.000 2.440 38 A HA 0.073 nan 4.320 nan 0.000 0.251 38 A C -1.093 176.522 177.584 0.052 0.000 1.089 38 A CA 0.375 52.438 52.037 0.043 0.000 0.779 38 A CB 0.693 19.748 19.000 0.092 0.000 1.022 38 A HN -0.542 7.565 8.150 0.018 0.053 0.492 39 K N 5.001 125.430 120.400 0.048 0.000 2.262 39 K HA 0.114 nan 4.320 nan 0.000 0.282 39 K C -1.014 175.595 176.600 0.016 0.000 1.066 39 K CA -1.892 54.417 56.287 0.037 0.000 0.901 39 K CB 1.189 33.702 32.500 0.022 0.000 1.089 39 K HN 0.274 8.557 8.250 0.054 0.000 0.476 40 Y N 8.366 128.612 120.300 -0.090 0.000 2.569 40 Y HA -0.170 nan 4.550 nan 0.000 0.332 40 Y C -1.034 174.814 175.900 -0.087 0.000 1.120 40 Y CA -0.208 57.807 58.100 -0.140 0.000 1.416 40 Y CB 0.497 38.877 38.460 -0.132 0.000 1.210 40 Y HN 0.337 8.706 8.280 0.147 0.000 0.528 41 D N 9.115 129.090 120.400 -0.708 0.000 2.472 41 D HA 0.424 nan 4.640 nan 0.000 0.234 41 D C -1.107 174.717 176.300 -0.792 0.000 1.088 41 D CA -3.409 50.251 54.000 -0.568 0.000 0.882 41 D CB 1.069 41.713 40.800 -0.261 0.000 1.037 41 D HN 0.224 8.228 8.370 -0.610 0.000 0.520 42 P HA -0.043 nan 4.420 nan 0.000 0.225 42 P C -0.058 177.114 177.300 -0.213 0.000 1.148 42 P CA 1.338 64.146 63.100 -0.486 0.000 0.779 42 P CB 0.155 31.746 31.700 -0.182 0.000 0.780 43 S N -1.000 114.588 115.700 -0.186 0.000 2.562 43 S HA -0.077 nan 4.470 nan 0.000 0.221 43 S C 0.082 174.640 174.600 -0.070 0.000 0.975 43 S CA 1.226 59.369 58.200 -0.094 0.000 0.918 43 S CB 0.393 63.551 63.200 -0.069 0.000 0.772 43 S HN -0.347 8.049 8.310 -0.226 -0.221 0.531 44 L N 2.165 123.328 121.223 -0.100 0.000 2.462 44 L HA -0.188 nan 4.340 nan 0.000 0.272 44 L C -0.468 176.411 176.870 0.015 0.000 1.166 44 L CA 0.424 55.250 54.840 -0.023 0.000 0.880 44 L CB 0.024 42.059 42.059 -0.041 0.000 1.142 44 L HN -0.698 7.262 8.230 -0.183 0.160 0.473 45 K N 5.672 126.103 120.400 0.052 0.000 2.107 45 K HA 0.336 nan 4.320 nan 0.000 0.251 45 K C -2.286 174.374 176.600 0.100 0.000 1.012 45 K CA -2.002 54.314 56.287 0.049 0.000 0.920 45 K CB -0.192 32.321 32.500 0.021 0.000 1.033 45 K HN 0.023 8.306 8.250 0.054 0.000 0.478 46 P HA -0.059 nan 4.420 nan 0.000 0.272 46 P C -0.797 176.528 177.300 0.042 0.000 1.223 46 P CA -0.294 62.859 63.100 0.088 0.000 0.784 46 P CB 0.429 32.150 31.700 0.035 0.000 0.923 47 L N 0.296 121.534 121.223 0.025 0.000 2.417 47 L HA 0.278 nan 4.340 nan 0.000 0.268 47 L C -0.069 176.728 176.870 -0.122 0.000 1.158 47 L CA 0.093 54.862 54.840 -0.119 0.000 0.819 47 L CB 0.838 42.781 42.059 -0.192 0.000 1.112 47 L HN 0.213 8.503 8.230 0.099 0.000 0.458 48 S N 3.234 118.838 115.700 -0.161 0.000 2.718 48 S HA 0.256 nan 4.470 nan 0.000 0.294 48 S C -2.137 172.332 174.600 -0.219 0.000 1.157 48 S CA -1.083 57.026 58.200 -0.153 0.000 1.121 48 S CB 0.826 63.960 63.200 -0.110 0.000 1.015 48 S HN 0.561 8.758 8.310 -0.189 0.000 0.479 49 V N 6.939 126.688 119.914 -0.275 0.000 2.333 49 V HA 0.371 nan 4.120 nan 0.000 0.274 49 V C -0.287 175.575 176.094 -0.386 0.000 1.028 49 V CA -0.805 61.221 62.300 -0.456 0.000 0.851 49 V CB 0.238 31.695 31.823 -0.609 0.000 1.000 49 V HN 0.547 8.597 8.190 -0.233 0.000 0.456 50 S N 9.193 124.726 115.700 -0.279 0.000 2.505 50 S HA 0.378 nan 4.470 nan 0.000 0.280 50 S C -1.082 173.572 174.600 0.090 0.000 1.197 50 S CA -1.035 57.106 58.200 -0.097 0.000 1.138 50 S CB -0.343 62.832 63.200 -0.041 0.000 1.010 50 S HN 0.653 8.815 8.310 -0.246 0.000 0.480 51 Y N 3.025 123.304 120.300 -0.036 0.000 2.507 51 Y HA 0.091 nan 4.550 nan 0.000 0.254 51 Y C 0.423 176.313 175.900 -0.018 0.000 1.171 51 Y CA -1.501 56.577 58.100 -0.037 0.000 1.238 51 Y CB -0.059 38.371 38.460 -0.051 0.000 1.148 51 Y HN 0.235 8.516 8.280 0.001 0.000 0.525 52 D N -0.195 120.281 120.400 0.127 0.000 2.218 52 D HA -0.269 nan 4.640 nan 0.000 0.204 52 D C 1.080 177.419 176.300 0.066 0.000 0.976 52 D CA 2.515 56.559 54.000 0.073 0.000 0.853 52 D CB -0.975 39.847 40.800 0.037 0.000 0.939 52 D HN 0.068 8.442 8.370 0.097 0.055 0.481 53 Q N -1.945 117.899 119.800 0.074 0.000 2.204 53 Q HA 0.183 nan 4.340 nan 0.000 0.209 53 Q C -0.945 175.105 176.000 0.084 0.000 0.861 53 Q CA -1.115 54.727 55.803 0.065 0.000 0.971 53 Q CB 0.078 28.846 28.738 0.051 0.000 1.095 53 Q HN -0.528 7.768 8.270 0.087 0.026 0.486 54 A N 0.343 123.221 122.820 0.096 0.000 2.498 54 A HA -0.016 nan 4.320 nan 0.000 0.239 54 A C -1.021 176.692 177.584 0.215 0.000 1.068 54 A CA 1.074 53.188 52.037 0.130 0.000 0.766 54 A CB 0.403 19.426 19.000 0.039 0.000 1.003 54 A HN -0.716 7.321 8.150 0.095 0.170 0.497 55 T N 4.324 119.063 114.554 0.308 0.000 2.934 55 T HA 0.289 nan 4.350 nan 0.000 0.328 55 T C -1.253 173.545 174.700 0.163 0.000 1.068 55 T CA -0.722 61.501 62.100 0.203 0.000 1.018 55 T CB 0.533 69.475 68.868 0.124 0.000 1.009 55 T HN 0.353 8.826 8.240 0.389 0.000 0.471 56 S N 5.644 121.330 115.700 -0.023 0.000 2.580 56 S HA 0.473 nan 4.470 nan 0.000 0.274 56 S C -0.226 174.236 174.600 -0.231 0.000 1.329 56 S CA -0.138 57.774 58.200 -0.479 0.000 1.036 56 S CB 0.853 63.804 63.200 -0.414 0.000 0.919 56 S HN 0.345 8.694 8.310 0.065 0.000 0.515 57 L N 0.007 121.083 121.223 -0.245 0.000 2.663 57 L HA 0.346 nan 4.340 nan 0.000 0.218 57 L C 0.075 176.909 176.870 -0.061 0.000 1.043 57 L CA 0.577 55.352 54.840 -0.108 0.000 0.876 57 L CB 2.203 44.215 42.059 -0.077 0.000 1.263 57 L HN 0.824 8.820 8.230 -0.391 0.000 0.486 58 R N -3.113 117.338 120.500 -0.083 0.000 2.734 58 R HA 0.612 nan 4.340 nan 0.000 0.271 58 R C -2.873 173.363 176.300 -0.106 0.000 1.021 58 R CA -0.528 55.545 56.100 -0.045 0.000 0.893 58 R CB 4.614 34.876 30.300 -0.065 0.000 1.244 58 R HN -0.782 7.388 8.270 -0.166 0.000 0.464 59 I N 0.782 121.262 120.570 -0.150 0.000 2.545 59 I HA 0.857 nan 4.170 nan 0.000 0.292 59 I C -2.980 173.026 176.117 -0.185 0.000 1.040 59 I CA -2.084 59.047 61.300 -0.281 0.000 1.068 59 I CB 3.829 41.466 38.000 -0.605 0.000 1.251 59 I HN 0.336 8.483 8.210 -0.105 0.000 0.424 60 L N 7.270 128.412 121.223 -0.135 0.000 2.455 60 L HA 0.650 nan 4.340 nan 0.000 0.264 60 L C -3.071 173.770 176.870 -0.048 0.000 0.968 60 L CA -0.844 53.940 54.840 -0.094 0.000 0.827 60 L CB 4.376 46.382 42.059 -0.089 0.000 1.317 60 L HN 0.543 8.701 8.230 -0.120 0.000 0.407 61 N N 4.608 123.278 118.700 -0.050 0.000 2.420 61 N HA 0.277 nan 4.740 nan 0.000 0.249 61 N C -0.570 174.904 175.510 -0.060 0.000 1.033 61 N CA -0.984 52.056 53.050 -0.017 0.000 0.944 61 N CB 0.879 39.354 38.487 -0.021 0.000 1.113 61 N HN 0.344 8.683 8.380 -0.069 0.000 0.502 62 N N 6.603 125.232 118.700 -0.118 0.000 2.270 62 N HA 0.084 nan 4.740 nan 0.000 0.198 62 N C 1.091 176.509 175.510 -0.153 0.000 1.117 62 N CA -1.116 51.829 53.050 -0.175 0.000 0.845 62 N CB 0.018 38.331 38.487 -0.290 0.000 0.980 62 N HN 0.179 8.483 8.380 -0.127 0.000 0.486 63 G N 0.417 109.183 108.800 -0.056 0.000 2.234 63 G HA2 -0.403 nan 3.960 nan 0.000 0.235 63 G HA3 -0.403 nan 3.960 nan 0.000 0.235 63 G C -0.685 174.370 174.900 0.259 0.000 0.997 63 G CA 1.248 46.384 45.100 0.061 0.000 0.623 63 G HN 0.346 8.902 8.290 -0.032 -0.286 0.514 64 H N -3.895 115.285 119.070 0.183 0.000 3.241 64 H HA 0.378 nan 4.556 nan 0.000 0.260 64 H C -1.700 173.764 175.328 0.226 0.000 1.084 64 H CA -1.220 55.023 56.048 0.325 0.000 1.203 64 H CB 1.557 31.502 29.762 0.305 0.000 1.524 64 H HN -0.045 8.325 8.280 -0.291 -0.264 0.521 65 A N -2.637 120.175 122.820 -0.012 0.000 2.410 65 A HA 0.248 nan 4.320 nan 0.000 0.300 65 A C -2.906 174.688 177.584 0.016 0.000 1.077 65 A CA -0.007 52.026 52.037 -0.006 0.000 0.610 65 A CB 1.854 20.780 19.000 -0.122 0.000 1.371 65 A HN -0.331 7.935 8.150 -0.188 -0.228 0.510 66 F N -4.668 115.316 119.950 0.056 0.000 2.482 66 F HA 0.841 nan 4.527 nan 0.000 0.331 66 F C -2.223 173.541 175.800 -0.061 0.000 1.115 66 F CA -2.833 55.125 58.000 -0.070 0.000 0.955 66 F CB 1.955 40.869 39.000 -0.143 0.000 1.136 66 F HN 0.232 8.293 8.300 -0.398 0.000 0.452 67 N N 2.288 120.976 118.700 -0.020 0.000 2.399 67 N HA 0.526 nan 4.740 nan 0.000 0.295 67 N C -1.543 173.844 175.510 -0.204 0.000 1.048 67 N CA -0.802 52.187 53.050 -0.102 0.000 0.886 67 N CB 3.271 41.712 38.487 -0.077 0.000 1.185 67 N HN 0.167 8.541 8.380 -0.009 0.000 0.487 68 V N 3.331 122.978 119.914 -0.445 0.000 2.350 68 V HA 0.290 nan 4.120 nan 0.000 0.276 68 V C -1.147 174.695 176.094 -0.420 0.000 1.028 68 V CA -0.715 61.243 62.300 -0.570 0.000 0.860 68 V CB 0.031 31.224 31.823 -1.051 0.000 0.990 68 V HN 0.319 8.169 8.190 -0.566 0.000 0.453 69 E N 6.640 126.644 120.200 -0.326 0.000 2.242 69 E HA 0.652 nan 4.350 nan 0.000 0.275 69 E C -1.281 175.096 176.600 -0.371 0.000 1.002 69 E CA -1.567 54.718 56.400 -0.192 0.000 0.841 69 E CB 2.410 32.041 29.700 -0.116 0.000 1.109 69 E HN 0.533 8.714 8.360 -0.297 0.000 0.394 70 F N 0.689 120.633 119.950 -0.011 0.000 2.579 70 F HA 0.435 nan 4.527 nan 0.000 0.324 70 F C -0.585 175.238 175.800 0.038 0.000 1.058 70 F CA -1.169 56.843 58.000 0.020 0.000 0.944 70 F CB 3.010 42.017 39.000 0.011 0.000 1.245 70 F HN 0.298 8.745 8.300 0.244 0.000 0.477 71 D N 1.896 122.422 120.400 0.211 0.000 2.338 71 D HA -0.128 nan 4.640 nan 0.000 0.255 71 D C -0.122 176.291 176.300 0.188 0.000 1.237 71 D CA -0.243 53.849 54.000 0.155 0.000 0.883 71 D CB 0.607 41.474 40.800 0.111 0.000 1.087 71 D HN 0.263 8.767 8.370 0.223 0.000 0.485 72 D N 3.528 124.055 120.400 0.213 0.000 2.643 72 D HA 0.105 nan 4.640 nan 0.000 0.244 72 D C 0.509 176.969 176.300 0.266 0.000 1.257 72 D CA -1.167 52.983 54.000 0.250 0.000 0.831 72 D CB -0.609 40.440 40.800 0.415 0.000 1.043 72 D HN -0.300 8.193 8.370 0.205 0.000 0.488 73 S N -1.932 113.878 115.700 0.184 0.000 2.603 73 S HA -0.178 nan 4.470 nan 0.000 0.220 73 S C 0.040 174.714 174.600 0.124 0.000 0.967 73 S CA 0.926 59.225 58.200 0.164 0.000 0.920 73 S CB 0.426 63.696 63.200 0.116 0.000 0.773 73 S HN -0.408 8.202 8.310 0.152 -0.209 0.529 74 Q N -1.093 118.764 119.800 0.095 0.000 2.575 74 Q HA 0.074 nan 4.340 nan 0.000 0.290 74 Q C -2.130 173.882 176.000 0.019 0.000 0.963 74 Q CA -0.676 55.158 55.803 0.051 0.000 0.783 74 Q CB 3.710 32.476 28.738 0.047 0.000 1.467 74 Q HN -0.646 7.613 8.270 0.105 0.074 0.402 75 D N 2.661 123.057 120.400 -0.007 0.000 2.597 75 D HA -0.044 nan 4.640 nan 0.000 0.228 75 D C -0.911 175.393 176.300 0.007 0.000 1.120 75 D CA 0.952 54.937 54.000 -0.025 0.000 1.083 75 D CB -1.307 39.471 40.800 -0.037 0.000 1.116 75 D HN 0.177 8.545 8.370 -0.004 0.000 0.487 76 K N -0.083 120.332 120.400 0.026 0.000 2.244 76 K HA -0.010 nan 4.320 nan 0.000 0.200 76 K C -1.402 175.236 176.600 0.063 0.000 1.052 76 K CA 0.573 56.889 56.287 0.048 0.000 0.980 76 K CB 1.354 33.894 32.500 0.067 0.000 0.838 76 K HN 0.051 8.273 8.250 0.023 0.041 0.481 77 A N -2.790 120.065 122.820 0.057 0.000 2.410 77 A HA 0.575 nan 4.320 nan 0.000 0.289 77 A C -2.569 175.115 177.584 0.166 0.000 1.200 77 A CA -0.995 51.115 52.037 0.121 0.000 0.751 77 A CB 1.458 20.384 19.000 -0.123 0.000 1.161 77 A HN -0.362 7.807 8.150 0.032 0.000 0.459 78 V N -0.682 119.350 119.914 0.197 0.000 3.102 78 V HA 1.070 nan 4.120 nan 0.000 0.312 78 V C -2.667 173.460 176.094 0.055 0.000 1.135 78 V CA -3.106 59.272 62.300 0.129 0.000 1.022 78 V CB 3.869 35.700 31.823 0.013 0.000 1.056 78 V HN 0.467 8.770 8.190 0.189 0.000 0.436 79 L N 1.437 122.641 121.223 -0.032 0.000 2.386 79 L HA 0.982 nan 4.340 nan 0.000 0.271 79 L C -2.614 174.162 176.870 -0.157 0.000 0.993 79 L CA -1.055 53.649 54.840 -0.226 0.000 0.819 79 L CB 3.520 45.234 42.059 -0.575 0.000 1.294 79 L HN 0.481 8.726 8.230 0.025 0.000 0.414 80 K N 2.159 122.458 120.400 -0.169 0.000 2.499 80 K HA 0.520 nan 4.320 nan 0.000 0.284 80 K C -1.324 175.192 176.600 -0.139 0.000 1.039 80 K CA -1.683 54.539 56.287 -0.108 0.000 0.873 80 K CB 3.010 35.478 32.500 -0.052 0.000 1.545 80 K HN 0.674 8.804 8.250 -0.201 0.000 0.402 81 G N -1.517 107.226 108.800 -0.095 0.000 2.632 81 G HA2 -0.483 nan 3.960 nan 0.000 0.224 81 G HA3 -0.483 nan 3.960 nan 0.000 0.224 81 G C 0.102 174.936 174.900 -0.110 0.000 1.341 81 G CA -0.586 44.464 45.100 -0.083 0.000 0.880 81 G HN 0.348 8.600 8.290 -0.063 0.000 0.566 82 G N -0.460 108.301 108.800 -0.066 0.000 2.596 82 G HA2 -0.356 nan 3.960 nan 0.000 0.295 82 G HA3 -0.356 nan 3.960 nan 0.000 0.295 82 G C -1.844 173.057 174.900 0.002 0.000 1.240 82 G CA 0.453 45.528 45.100 -0.041 0.000 0.985 82 G HN -0.222 7.964 8.290 -0.025 0.089 0.555 83 P HA 0.119 nan 4.420 nan 0.000 0.257 83 P C -1.066 176.208 177.300 -0.044 0.000 1.281 83 P CA 0.059 63.160 63.100 0.002 0.000 0.826 83 P CB 0.104 31.824 31.700 0.033 0.000 1.237 84 L N 0.104 121.272 121.223 -0.091 0.000 2.399 84 L HA 0.051 nan 4.340 nan 0.000 0.266 84 L C -0.544 176.339 176.870 0.021 0.000 1.114 84 L CA -0.443 54.359 54.840 -0.063 0.000 0.804 84 L CB 0.553 42.511 42.059 -0.169 0.000 1.146 84 L HN -0.547 7.519 8.230 -0.117 0.094 0.451 85 D N 2.129 122.586 120.400 0.095 0.000 2.481 85 D HA 0.237 nan 4.640 nan 0.000 0.246 85 D C -0.280 176.075 176.300 0.091 0.000 1.109 85 D CA -0.381 53.657 54.000 0.064 0.000 0.845 85 D CB 1.607 42.433 40.800 0.044 0.000 1.160 85 D HN 0.297 8.765 8.370 0.163 0.000 0.534 86 G N 1.399 110.219 108.800 0.033 0.000 2.661 86 G HA2 -0.322 nan 3.960 nan 0.000 0.685 86 G HA3 -0.322 nan 3.960 nan 0.000 0.685 86 G C -1.445 173.466 174.900 0.018 0.000 1.298 86 G CA -0.566 44.515 45.100 -0.032 0.000 0.855 86 G HN 0.120 8.420 8.290 0.018 0.000 0.560 87 T N 2.540 117.035 114.554 -0.098 0.000 2.837 87 T HA 0.387 nan 4.350 nan 0.000 0.285 87 T C -0.866 173.726 174.700 -0.181 0.000 0.984 87 T CA 0.336 62.396 62.100 -0.067 0.000 1.049 87 T CB 1.018 69.820 68.868 -0.110 0.000 0.947 87 T HN 0.192 8.329 8.240 -0.171 0.000 0.472 88 Y N 4.506 124.700 120.300 -0.177 0.000 2.364 88 Y HA 0.488 nan 4.550 nan 0.000 0.340 88 Y C -1.301 174.488 175.900 -0.184 0.000 0.975 88 Y CA -1.600 56.389 58.100 -0.186 0.000 1.089 88 Y CB 2.541 40.926 38.460 -0.126 0.000 1.192 88 Y HN 0.397 8.781 8.280 0.174 0.000 0.454 89 R N 1.979 122.287 120.500 -0.319 0.000 2.349 89 R HA 0.579 nan 4.340 nan 0.000 0.299 89 R C -1.223 175.006 176.300 -0.118 0.000 1.027 89 R CA -1.243 54.675 56.100 -0.303 0.000 0.958 89 R CB 2.024 31.929 30.300 -0.658 0.000 1.047 89 R HN 0.624 8.493 8.270 -0.668 0.000 0.468 90 L N 2.698 123.891 121.223 -0.049 0.000 2.360 90 L HA 0.062 nan 4.340 nan 0.000 0.276 90 L C -1.219 175.618 176.870 -0.056 0.000 1.121 90 L CA 1.076 55.748 54.840 -0.281 0.000 0.845 90 L CB 0.448 42.198 42.059 -0.516 0.000 1.143 90 L HN 0.130 8.355 8.230 -0.008 0.000 0.452 91 I N 5.951 126.558 120.570 0.062 0.000 3.718 91 I HA 0.201 nan 4.170 nan 0.000 0.297 91 I C -1.920 174.319 176.117 0.203 0.000 1.220 91 I CA -0.368 61.061 61.300 0.215 0.000 1.381 91 I CB 2.434 40.609 38.000 0.291 0.000 1.238 91 I HN 0.849 9.047 8.210 -0.020 0.000 0.448 92 Q N -4.459 115.429 119.800 0.147 0.000 2.702 92 Q HA 0.440 nan 4.340 nan 0.000 0.289 92 Q C -2.498 173.606 176.000 0.174 0.000 0.923 92 Q CA -0.973 54.944 55.803 0.189 0.000 0.787 92 Q CB 2.839 31.625 28.738 0.080 0.000 1.476 92 Q HN -0.653 7.650 8.270 0.055 0.000 0.402 93 F N -3.971 116.046 119.950 0.112 0.000 2.588 93 F HA 0.951 nan 4.527 nan 0.000 0.314 93 F C -2.324 173.394 175.800 -0.137 0.000 1.069 93 F CA -1.768 56.172 58.000 -0.100 0.000 0.931 93 F CB 3.368 42.297 39.000 -0.118 0.000 1.260 93 F HN 0.004 8.228 8.300 -0.126 0.000 0.465 94 H N -4.313 114.809 119.070 0.086 0.000 2.933 94 H HA 0.693 nan 4.556 nan 0.000 0.310 94 H C -2.696 172.438 175.328 -0.324 0.000 1.351 94 H CA -1.438 54.509 56.048 -0.168 0.000 1.137 94 H CB 3.395 33.067 29.762 -0.149 0.000 1.853 94 H HN 0.482 8.429 8.280 -0.555 0.000 0.539 95 F N -3.475 116.433 119.950 -0.070 0.000 2.611 95 F HA 0.613 nan 4.527 nan 0.000 0.324 95 F C -0.792 175.037 175.800 0.049 0.000 1.061 95 F CA -1.550 56.497 58.000 0.078 0.000 0.954 95 F CB 3.822 42.928 39.000 0.177 0.000 1.301 95 F HN 0.234 8.564 8.300 0.049 0.000 0.482 96 H N -1.832 117.581 119.070 0.572 0.000 2.667 96 H HA 0.662 nan 4.556 nan 0.000 0.353 96 H C -1.863 173.798 175.328 0.556 0.000 1.072 96 H CA -0.663 55.596 56.048 0.353 0.000 1.214 96 H CB 2.931 32.863 29.762 0.284 0.000 1.600 96 H HN 0.207 8.877 8.280 0.651 0.000 0.527 97 W N 0.427 121.978 121.300 0.419 0.000 3.042 97 W HA 0.616 nan 4.660 nan 0.000 0.342 97 W C -2.601 174.139 176.519 0.367 0.000 1.240 97 W CA -1.452 56.106 57.345 0.356 0.000 1.166 97 W CB 1.904 31.596 29.460 0.386 0.000 1.469 97 W HN 0.932 9.386 8.180 -0.189 -0.388 0.579 98 G N -3.085 106.004 108.800 0.481 0.000 2.601 98 G HA2 0.444 nan 3.960 nan 0.000 0.317 98 G HA3 0.444 nan 3.960 nan 0.000 0.317 98 G C -0.830 174.301 174.900 0.385 0.000 1.246 98 G CA -1.966 43.373 45.100 0.398 0.000 1.012 98 G HN -0.390 8.194 8.290 0.489 0.000 0.494 99 S N -1.466 114.415 115.700 0.301 0.000 2.528 99 S HA -0.026 nan 4.470 nan 0.000 0.219 99 S C -0.022 174.686 174.600 0.180 0.000 0.985 99 S CA 1.639 59.981 58.200 0.236 0.000 0.914 99 S CB 0.708 64.025 63.200 0.195 0.000 0.776 99 S HN -0.148 8.545 8.310 0.315 -0.193 0.526 100 L N -1.477 119.847 121.223 0.168 0.000 2.393 100 L HA 0.248 nan 4.340 nan 0.000 0.260 100 L C -0.636 176.291 176.870 0.094 0.000 1.002 100 L CA -1.113 53.793 54.840 0.111 0.000 0.818 100 L CB 3.814 45.928 42.059 0.092 0.000 1.369 100 L HN -0.814 7.481 8.230 0.197 0.053 0.412 101 D N 2.004 122.440 120.400 0.060 0.000 2.311 101 D HA -0.187 nan 4.640 nan 0.000 0.212 101 D C 1.018 177.328 176.300 0.016 0.000 0.972 101 D CA 2.462 56.487 54.000 0.042 0.000 0.887 101 D CB -0.102 40.711 40.800 0.021 0.000 0.915 101 D HN 0.372 8.772 8.370 0.051 0.000 0.497 102 G N -4.023 104.779 108.800 0.003 0.000 3.088 102 G HA2 -0.076 nan 3.960 nan 0.000 0.212 102 G HA3 -0.076 nan 3.960 nan 0.000 0.212 102 G C -1.519 173.333 174.900 -0.080 0.000 1.173 102 G CA -0.119 44.957 45.100 -0.040 0.000 0.779 102 G HN -0.194 8.047 8.290 0.023 0.062 0.540 103 Q N -3.824 115.934 119.800 -0.070 0.000 2.630 103 Q HA 0.149 nan 4.340 nan 0.000 0.295 103 Q C -1.784 174.089 176.000 -0.213 0.000 0.944 103 Q CA -1.055 54.615 55.803 -0.221 0.000 0.766 103 Q CB 2.612 31.256 28.738 -0.156 0.000 1.471 103 Q HN -0.648 7.544 8.270 -0.008 0.073 0.416 104 G N -2.485 105.955 108.800 -0.601 0.000 3.345 104 G HA2 -0.195 nan 3.960 nan 0.000 0.199 104 G HA3 -0.195 nan 3.960 nan 0.000 0.199 104 G C -0.911 173.872 174.900 -0.196 0.000 1.057 104 G CA -0.042 44.883 45.100 -0.292 0.000 0.865 104 G HN 0.312 7.928 8.290 -1.123 0.000 0.449 105 S N 1.795 117.430 115.700 -0.107 0.000 2.593 105 S HA -0.034 nan 4.470 nan 0.000 0.269 105 S C 0.133 174.753 174.600 0.034 0.000 1.334 105 S CA 0.024 58.314 58.200 0.149 0.000 1.015 105 S CB 1.119 64.557 63.200 0.396 0.000 0.912 105 S HN -0.543 7.687 8.310 -0.134 0.000 0.541 106 E N 0.492 120.811 120.200 0.199 0.000 2.079 106 E HA -0.029 nan 4.350 nan 0.000 0.191 106 E C 0.433 177.051 176.600 0.029 0.000 0.961 106 E CA 1.628 58.098 56.400 0.117 0.000 0.823 106 E CB 0.920 30.647 29.700 0.045 0.000 0.789 106 E HN 0.029 8.805 8.360 0.300 -0.236 0.459 107 H N -0.559 118.631 119.070 0.200 0.000 2.615 107 H HA 0.049 nan 4.556 nan 0.000 0.363 107 H C -0.667 174.822 175.328 0.267 0.000 1.148 107 H CA 1.734 57.899 56.048 0.195 0.000 1.401 107 H CB 1.063 30.964 29.762 0.232 0.000 1.461 107 H HN -0.217 8.662 8.280 0.416 -0.349 0.588 108 T N -4.127 110.545 114.554 0.196 0.000 2.916 108 T HA 0.605 nan 4.350 nan 0.000 0.292 108 T C -1.704 172.966 174.700 -0.050 0.000 1.055 108 T CA -2.027 60.080 62.100 0.011 0.000 1.009 108 T CB 2.605 71.433 68.868 -0.068 0.000 1.118 108 T HN -0.238 8.087 8.240 0.142 0.000 0.497 109 V N 0.457 120.286 119.914 -0.141 0.000 2.378 109 V HA 0.464 nan 4.120 nan 0.000 0.288 109 V C -0.140 175.871 176.094 -0.139 0.000 1.016 109 V CA -1.104 61.095 62.300 -0.168 0.000 0.840 109 V CB 0.765 32.533 31.823 -0.092 0.000 0.994 109 V HN 0.015 8.093 8.190 -0.187 0.000 0.431 110 D N 9.413 129.733 120.400 -0.135 0.000 2.708 110 D HA -0.385 nan 4.640 nan 0.000 0.236 110 D C -0.628 175.623 176.300 -0.082 0.000 1.146 110 D CA 1.920 55.871 54.000 -0.082 0.000 0.662 110 D CB -1.521 39.254 40.800 -0.042 0.000 1.059 110 D HN 1.027 9.181 8.370 -0.176 0.110 0.428 111 K N -9.220 111.122 120.400 -0.097 0.000 3.547 111 K HA -0.513 nan 4.320 nan 0.000 0.309 111 K C -1.021 175.499 176.600 -0.133 0.000 1.324 111 K CA 1.037 57.267 56.287 -0.096 0.000 0.988 111 K CB -1.684 30.774 32.500 -0.070 0.000 1.261 111 K HN 0.400 8.897 8.250 -0.105 -0.310 0.444 112 K N 1.349 121.643 120.400 -0.177 0.000 2.349 112 K HA -0.075 nan 4.320 nan 0.000 0.288 112 K C -0.831 175.558 176.600 -0.352 0.000 1.058 112 K CA 0.005 56.125 56.287 -0.279 0.000 0.953 112 K CB 0.838 33.129 32.500 -0.349 0.000 0.997 112 K HN -0.193 7.747 8.250 -0.159 0.215 0.477 113 K N 4.871 125.067 120.400 -0.340 0.000 2.130 113 K HA 0.272 nan 4.320 nan 0.000 0.268 113 K C -0.869 175.500 176.600 -0.384 0.000 0.983 113 K CA -0.788 55.318 56.287 -0.303 0.000 0.893 113 K CB 1.674 34.001 32.500 -0.289 0.000 1.066 113 K HN 0.203 8.273 8.250 -0.299 0.000 0.450 114 Y N 1.021 121.215 120.300 -0.177 0.000 2.545 114 Y HA 0.243 nan 4.550 nan 0.000 0.324 114 Y C 0.308 176.194 175.900 -0.024 0.000 1.220 114 Y CA -0.901 57.148 58.100 -0.085 0.000 1.290 114 Y CB 2.307 40.751 38.460 -0.025 0.000 1.355 114 Y HN 0.215 8.534 8.280 0.065 0.000 0.516 115 A N -0.560 122.392 122.820 0.220 0.000 1.969 115 A HA -0.136 nan 4.320 nan 0.000 0.218 115 A C -1.513 176.216 177.584 0.241 0.000 1.169 115 A CA 2.376 54.511 52.037 0.162 0.000 0.635 115 A CB 0.401 19.477 19.000 0.126 0.000 0.810 115 A HN 0.263 8.589 8.150 0.293 0.000 0.445 116 A N -6.603 116.411 122.820 0.323 0.000 2.564 116 A HA 0.558 nan 4.320 nan 0.000 0.291 116 A C -2.901 174.955 177.584 0.454 0.000 1.102 116 A CA -0.274 52.024 52.037 0.434 0.000 0.660 116 A CB 2.985 22.289 19.000 0.507 0.000 1.283 116 A HN -0.794 7.543 8.150 0.345 0.020 0.430 117 E N -1.894 118.594 120.200 0.481 0.000 2.291 117 E HA 0.714 nan 4.350 nan 0.000 0.276 117 E C -2.426 174.306 176.600 0.220 0.000 0.896 117 E CA -1.161 55.445 56.400 0.343 0.000 0.774 117 E CB 4.506 34.393 29.700 0.311 0.000 1.227 117 E HN 0.150 8.850 8.360 0.567 0.000 0.413 118 L N 6.558 127.846 121.223 0.109 0.000 2.289 118 L HA 0.559 nan 4.340 nan 0.000 0.285 118 L C -2.148 174.677 176.870 -0.074 0.000 1.049 118 L CA -0.870 53.846 54.840 -0.207 0.000 0.804 118 L CB 1.811 43.709 42.059 -0.268 0.000 1.195 118 L HN 0.883 9.094 8.230 0.142 0.105 0.428 119 H N 7.217 126.154 119.070 -0.221 0.000 2.587 119 H HA 0.423 nan 4.556 nan 0.000 0.325 119 H C -1.076 174.106 175.328 -0.244 0.000 1.012 119 H CA -2.205 53.748 56.048 -0.159 0.000 1.213 119 H CB 2.220 31.922 29.762 -0.099 0.000 1.431 119 H HN 1.056 9.071 8.280 -0.441 0.000 0.492 120 L N 5.200 126.444 121.223 0.034 0.000 2.264 120 L HA 0.318 nan 4.340 nan 0.000 0.287 120 L C -1.277 175.574 176.870 -0.032 0.000 1.039 120 L CA -0.435 54.405 54.840 0.000 0.000 0.829 120 L CB 0.270 42.372 42.059 0.071 0.000 1.211 120 L HN 0.405 8.690 8.230 0.092 0.000 0.427 121 V N 5.500 125.371 119.914 -0.073 0.000 2.461 121 V HA 0.305 nan 4.120 nan 0.000 0.275 121 V C -1.022 175.027 176.094 -0.076 0.000 1.047 121 V CA -0.429 61.891 62.300 0.032 0.000 0.955 121 V CB -0.227 31.708 31.823 0.185 0.000 0.988 121 V HN 0.723 8.892 8.190 -0.035 0.000 0.471 122 H N 5.646 124.819 119.070 0.172 0.000 2.747 122 H HA 0.818 nan 4.556 nan 0.000 0.371 122 H C -1.429 174.146 175.328 0.412 0.000 1.161 122 H CA -1.760 54.418 56.048 0.217 0.000 1.167 122 H CB 3.377 33.208 29.762 0.116 0.000 1.732 122 H HN 0.214 8.708 8.280 0.357 0.000 0.544 123 W N -1.535 120.015 121.300 0.416 0.000 2.736 123 W HA 0.411 nan 4.660 nan 0.000 0.335 123 W C -2.136 174.420 176.519 0.061 0.000 1.059 123 W CA -2.923 54.597 57.345 0.291 0.000 1.226 123 W CB 2.382 32.000 29.460 0.263 0.000 1.416 123 W HN 0.627 8.829 8.180 0.037 0.000 0.505 124 N N 3.773 122.464 118.700 -0.015 0.000 2.427 124 N HA 0.120 nan 4.740 nan 0.000 0.269 124 N C 0.817 176.215 175.510 -0.185 0.000 1.235 124 N CA 0.135 52.806 53.050 -0.632 0.000 0.934 124 N CB 0.924 39.101 38.487 -0.516 0.000 1.121 124 N HN 0.442 8.975 8.380 0.255 0.000 0.480 128 Y N 1.530 121.878 120.300 0.080 0.000 2.468 128 Y HA 0.052 nan 4.550 nan 0.000 0.268 128 Y C 0.797 176.760 175.900 0.105 0.000 1.177 128 Y CA -0.988 57.158 58.100 0.077 0.000 1.265 128 Y CB 0.108 38.593 38.460 0.042 0.000 1.103 128 Y HN -0.307 7.896 8.280 -0.037 0.055 0.522 129 G N 0.696 109.678 108.800 0.304 0.000 3.078 129 G HA2 -0.544 nan 3.960 nan 0.000 0.227 129 G HA3 -0.544 nan 3.960 nan 0.000 0.227 129 G C -1.257 173.735 174.900 0.153 0.000 1.306 129 G CA 0.947 46.193 45.100 0.243 0.000 0.841 129 G HN 0.098 8.397 8.290 0.285 0.162 0.530 130 D N -2.773 117.534 120.400 -0.155 0.000 2.579 130 D HA 0.267 nan 4.640 nan 0.000 0.257 130 D C 0.104 175.863 176.300 -0.902 0.000 1.176 130 D CA -1.836 51.770 54.000 -0.657 0.000 0.914 130 D CB 2.263 42.892 40.800 -0.284 0.000 1.431 130 D HN -0.617 7.654 8.370 -0.038 0.075 0.454 131 F N 1.163 120.351 119.950 -1.270 0.000 2.126 131 F HA -0.271 nan 4.527 nan 0.000 0.299 131 F C 1.300 176.876 175.800 -0.374 0.000 1.096 131 F CA 3.660 61.129 58.000 -0.885 0.000 1.255 131 F CB 0.673 39.253 39.000 -0.699 0.000 0.997 131 F HN 0.471 8.177 8.300 -0.990 0.000 0.479 132 G N -2.114 106.580 108.800 -0.176 0.000 2.442 132 G HA2 -0.360 nan 3.960 nan 0.000 0.219 132 G HA3 -0.360 nan 3.960 nan 0.000 0.219 132 G C 0.830 175.602 174.900 -0.213 0.000 1.141 132 G CA 2.016 47.028 45.100 -0.146 0.000 0.763 132 G HN -0.219 8.053 8.290 -0.111 -0.049 0.554 133 K N 0.737 121.015 120.400 -0.203 0.000 2.167 133 K HA -0.049 nan 4.320 nan 0.000 0.203 133 K C 2.119 178.558 176.600 -0.270 0.000 1.052 133 K CA 0.770 56.955 56.287 -0.171 0.000 0.956 133 K CB -0.096 32.365 32.500 -0.065 0.000 0.735 133 K HN -0.338 8.015 8.250 -0.212 -0.230 0.451 134 A N 0.216 122.878 122.820 -0.263 0.000 1.933 134 A HA -0.111 nan 4.320 nan 0.000 0.218 134 A C 2.131 179.495 177.584 -0.367 0.000 1.175 134 A CA 2.921 54.805 52.037 -0.254 0.000 0.628 134 A CB -0.466 18.511 19.000 -0.038 0.000 0.814 134 A HN -0.226 7.679 8.150 -0.271 0.083 0.444 135 V N -7.143 112.503 119.914 -0.446 0.000 3.590 135 V HA -0.168 nan 4.120 nan 0.000 0.272 135 V C 0.532 176.480 176.094 -0.243 0.000 1.233 135 V CA 1.688 63.774 62.300 -0.357 0.000 1.182 135 V CB -2.215 29.377 31.823 -0.386 0.000 0.901 135 V HN -0.320 7.543 8.190 -0.529 0.010 0.485 136 Q N -1.598 118.039 119.800 -0.272 0.000 2.194 136 Q HA 0.092 nan 4.340 nan 0.000 0.214 136 Q C -0.250 175.599 176.000 -0.252 0.000 0.838 136 Q CA -0.298 55.374 55.803 -0.218 0.000 0.972 136 Q CB 0.957 29.578 28.738 -0.195 0.000 1.131 136 Q HN -0.261 7.606 8.270 -0.341 0.199 0.498 137 Q N -0.757 118.847 119.800 -0.327 0.000 2.365 137 Q HA 0.472 nan 4.340 nan 0.000 0.269 137 Q C -1.472 174.444 176.000 -0.140 0.000 1.061 137 Q CA -3.455 52.160 55.803 -0.314 0.000 0.816 137 Q CB 0.729 29.046 28.738 -0.702 0.000 1.325 137 Q HN -0.417 7.587 8.270 -0.333 0.065 0.446 138 P HA -0.119 nan 4.420 nan 0.000 0.225 138 P C -1.269 176.055 177.300 0.040 0.000 1.148 138 P CA 2.055 65.154 63.100 -0.001 0.000 0.779 138 P CB 0.240 31.950 31.700 0.017 0.000 0.780 139 D N -5.802 114.651 120.400 0.087 0.000 2.696 139 D HA 0.099 nan 4.640 nan 0.000 0.269 139 D C 0.575 177.050 176.300 0.291 0.000 1.319 139 D CA -1.450 52.658 54.000 0.181 0.000 0.826 139 D CB -1.125 39.801 40.800 0.211 0.000 1.086 139 D HN -0.246 8.114 8.370 0.068 0.050 0.481 140 G N -0.833 108.060 108.800 0.156 0.000 2.430 140 G HA2 -0.058 nan 3.960 nan 0.000 0.216 140 G HA3 -0.058 nan 3.960 nan 0.000 0.216 140 G C -1.240 173.830 174.900 0.285 0.000 1.146 140 G CA 1.084 46.284 45.100 0.166 0.000 0.793 140 G HN -0.172 8.007 8.290 0.046 0.137 0.537 141 L N -1.774 119.592 121.223 0.237 0.000 2.323 141 L HA 0.817 nan 4.340 nan 0.000 0.265 141 L C -2.578 174.327 176.870 0.059 0.000 1.012 141 L CA -1.527 53.461 54.840 0.245 0.000 0.820 141 L CB 3.781 45.883 42.059 0.072 0.000 1.334 141 L HN -0.200 8.111 8.230 0.136 0.000 0.427 142 A N 0.457 123.242 122.820 -0.059 0.000 2.375 142 A HA 0.707 nan 4.320 nan 0.000 0.295 142 A C -2.275 175.151 177.584 -0.264 0.000 1.066 142 A CA -0.907 50.879 52.037 -0.419 0.000 0.722 142 A CB 2.349 20.795 19.000 -0.923 0.000 1.206 142 A HN 0.580 8.834 8.150 0.174 0.000 0.435 143 V N 3.459 123.078 119.914 -0.490 0.000 2.487 143 V HA 0.604 nan 4.120 nan 0.000 0.298 143 V C -1.814 174.090 176.094 -0.317 0.000 1.028 143 V CA -1.310 60.717 62.300 -0.455 0.000 0.860 143 V CB 2.710 33.913 31.823 -1.032 0.000 0.991 143 V HN 0.175 7.970 8.190 -0.659 0.000 0.427 144 L N 7.622 128.808 121.223 -0.061 0.000 2.260 144 L HA 0.617 nan 4.340 nan 0.000 0.289 144 L C -1.116 175.821 176.870 0.112 0.000 1.057 144 L CA -1.452 53.389 54.840 0.002 0.000 0.811 144 L CB 1.892 43.981 42.059 0.050 0.000 1.184 144 L HN 0.435 8.704 8.230 0.066 0.000 0.429 145 G N 6.734 115.633 108.800 0.165 0.000 2.372 145 G HA2 0.714 nan 3.960 nan 0.000 0.323 145 G HA3 0.714 nan 3.960 nan 0.000 0.323 145 G C -2.468 172.399 174.900 -0.055 0.000 1.152 145 G CA -1.309 43.922 45.100 0.219 0.000 0.906 145 G HN 0.979 9.239 8.290 0.128 0.107 0.460 146 I N 3.867 124.397 120.570 -0.068 0.000 2.466 146 I HA 0.367 nan 4.170 nan 0.000 0.289 146 I C -1.285 174.769 176.117 -0.105 0.000 1.026 146 I CA -1.220 60.008 61.300 -0.120 0.000 1.078 146 I CB 3.951 41.943 38.000 -0.014 0.000 1.249 146 I HN 0.503 8.742 8.210 0.048 0.000 0.429 147 F N 5.285 125.219 119.950 -0.026 0.000 2.389 147 F HA 0.422 nan 4.527 nan 0.000 0.337 147 F C -0.910 174.830 175.800 -0.100 0.000 1.112 147 F CA -0.478 57.419 58.000 -0.171 0.000 1.192 147 F CB 0.744 39.286 39.000 -0.762 0.000 1.185 147 F HN 0.361 8.565 8.300 -0.159 0.000 0.552 148 L N 1.411 122.774 121.223 0.234 0.000 2.362 148 L HA 0.632 nan 4.340 nan 0.000 0.275 148 L C -1.877 175.133 176.870 0.235 0.000 0.998 148 L CA -0.800 54.165 54.840 0.208 0.000 0.820 148 L CB 2.489 44.695 42.059 0.245 0.000 1.270 148 L HN 0.431 8.855 8.230 0.322 0.000 0.415 149 K N 2.394 122.914 120.400 0.200 0.000 2.267 149 K HA 0.436 nan 4.320 nan 0.000 0.246 149 K C -1.644 175.021 176.600 0.109 0.000 0.954 149 K CA -2.028 54.391 56.287 0.221 0.000 0.824 149 K CB 2.593 35.249 32.500 0.260 0.000 1.167 149 K HN 0.532 8.872 8.250 0.151 0.000 0.431 150 V N 1.309 121.268 119.914 0.074 0.000 2.488 150 V HA 0.378 nan 4.120 nan 0.000 0.277 150 V C 0.064 176.173 176.094 0.024 0.000 1.046 150 V CA 1.296 63.612 62.300 0.026 0.000 0.986 150 V CB -1.103 30.724 31.823 0.007 0.000 0.989 150 V HN 0.555 8.795 8.190 0.083 0.000 0.475 151 G N 7.166 115.973 108.800 0.012 0.000 2.927 151 G HA2 0.172 nan 3.960 nan 0.000 0.111 151 G HA3 0.172 nan 3.960 nan 0.000 0.111 151 G C -1.876 173.027 174.900 0.005 0.000 1.198 151 G CA 0.792 45.900 45.100 0.013 0.000 1.382 151 G HN 0.744 8.928 8.290 0.001 0.106 0.663 152 S N 2.433 118.139 115.700 0.011 0.000 2.592 152 S HA 0.083 nan 4.470 nan 0.000 0.271 152 S C -0.250 174.353 174.600 0.006 0.000 1.326 152 S CA -0.526 57.679 58.200 0.008 0.000 1.024 152 S CB 1.132 64.340 63.200 0.013 0.000 0.921 152 S HN 0.000 8.321 8.310 0.018 0.000 0.527 153 A N 2.091 124.912 122.820 0.002 0.000 2.445 153 A HA 0.014 nan 4.320 nan 0.000 0.242 153 A C -0.786 176.810 177.584 0.020 0.000 1.075 153 A CA -0.025 52.013 52.037 0.001 0.000 0.777 153 A CB 0.396 19.396 19.000 -0.000 0.000 1.013 153 A HN 0.135 8.286 8.150 0.002 0.000 0.493 154 K N 5.008 125.427 120.400 0.031 0.000 2.281 154 K HA 0.447 nan 4.320 nan 0.000 0.272 154 K C -0.663 175.981 176.600 0.073 0.000 1.048 154 K CA -3.306 53.016 56.287 0.059 0.000 0.898 154 K CB 0.352 32.904 32.500 0.086 0.000 1.128 154 K HN 0.298 8.946 8.250 0.019 -0.387 0.460 155 P HA -0.190 nan 4.420 nan 0.000 0.214 155 P C 1.069 178.431 177.300 0.103 0.000 1.163 155 P CA 2.319 65.459 63.100 0.067 0.000 0.889 155 P CB 0.235 31.962 31.700 0.045 0.000 0.790 156 G N -3.990 104.874 108.800 0.106 0.000 2.586 156 G HA2 -0.142 nan 3.960 nan 0.000 0.215 156 G HA3 -0.142 nan 3.960 nan 0.000 0.215 156 G C 0.397 175.484 174.900 0.313 0.000 1.128 156 G CA 0.969 46.153 45.100 0.139 0.000 0.774 156 G HN 0.426 8.766 8.290 0.084 0.000 0.543 157 L N -1.116 120.280 121.223 0.287 0.000 2.554 157 L HA 0.276 nan 4.340 nan 0.000 0.225 157 L C 0.804 177.848 176.870 0.290 0.000 1.104 157 L CA 0.269 55.324 54.840 0.357 0.000 0.866 157 L CB 0.446 42.661 42.059 0.260 0.000 1.047 157 L HN -0.679 7.484 8.230 0.199 0.187 0.468 158 Q N 0.423 120.354 119.800 0.217 0.000 2.135 158 Q HA -0.389 nan 4.340 nan 0.000 0.204 158 Q C 1.961 178.073 176.000 0.188 0.000 0.981 158 Q CA 3.062 58.959 55.803 0.156 0.000 0.856 158 Q CB -0.746 28.055 28.738 0.105 0.000 0.902 158 Q HN -0.203 8.079 8.270 0.197 0.106 0.425 159 K N -0.984 119.593 120.400 0.295 0.000 2.063 159 K HA -0.324 nan 4.320 nan 0.000 0.208 159 K C 2.416 179.224 176.600 0.347 0.000 1.048 159 K CA 3.197 59.690 56.287 0.343 0.000 0.928 159 K CB -0.390 32.394 32.500 0.474 0.000 0.713 159 K HN 0.150 8.610 8.250 0.350 0.000 0.442 160 V N 0.081 120.175 119.914 0.299 0.000 2.261 160 V HA -0.314 nan 4.120 nan 0.000 0.246 160 V C 1.975 177.983 176.094 -0.142 0.000 1.047 160 V CA 3.806 66.097 62.300 -0.015 0.000 1.015 160 V CB -0.594 31.276 31.823 0.077 0.000 0.642 160 V HN -0.635 7.777 8.190 0.387 0.011 0.446 161 V N -0.972 118.937 119.914 -0.008 0.000 2.324 161 V HA -0.513 nan 4.120 nan 0.000 0.250 161 V C 2.683 178.726 176.094 -0.085 0.000 1.060 161 V CA 3.936 66.210 62.300 -0.044 0.000 1.042 161 V CB -1.040 30.794 31.823 0.017 0.000 0.650 161 V HN -0.487 7.761 8.190 0.097 0.000 0.450 162 D N -1.525 118.860 120.400 -0.024 0.000 2.178 162 D HA -0.153 nan 4.640 nan 0.000 0.202 162 D C 2.309 178.573 176.300 -0.059 0.000 0.974 162 D CA 3.082 57.069 54.000 -0.022 0.000 0.841 162 D CB -0.186 40.633 40.800 0.032 0.000 0.953 162 D HN 0.137 8.524 8.370 0.029 0.000 0.478 163 V N -0.801 119.054 119.914 -0.097 0.000 3.306 163 V HA -0.061 nan 4.120 nan 0.000 0.264 163 V C 1.221 177.161 176.094 -0.256 0.000 1.149 163 V CA 0.853 63.064 62.300 -0.148 0.000 1.143 163 V CB -0.311 31.419 31.823 -0.154 0.000 0.767 163 V HN -0.635 7.379 8.190 -0.093 0.120 0.476 164 L N -0.619 120.407 121.223 -0.328 0.000 2.129 164 L HA -0.449 nan 4.340 nan 0.000 0.212 164 L C 2.084 178.808 176.870 -0.244 0.000 1.087 164 L CA 2.864 57.470 54.840 -0.390 0.000 0.757 164 L CB -0.974 40.822 42.059 -0.438 0.000 0.896 164 L HN -0.590 7.412 8.230 -0.305 0.045 0.434 165 D N -0.799 119.499 120.400 -0.169 0.000 2.158 165 D HA -0.271 nan 4.640 nan 0.000 0.197 165 D C 2.114 178.351 176.300 -0.104 0.000 0.995 165 D CA 3.168 57.100 54.000 -0.113 0.000 0.846 165 D CB 0.031 40.782 40.800 -0.082 0.000 0.941 165 D HN 0.056 8.297 8.370 -0.163 0.030 0.456 166 S N -2.040 113.591 115.700 -0.115 0.000 2.489 166 S HA -0.122 nan 4.470 nan 0.000 0.228 166 S C 0.167 174.702 174.600 -0.109 0.000 0.995 166 S CA 2.195 60.336 58.200 -0.097 0.000 0.934 166 S CB 0.680 63.827 63.200 -0.088 0.000 0.771 166 S HN -0.266 7.842 8.310 -0.133 0.122 0.522 167 I N -6.902 113.580 120.570 -0.147 0.000 3.283 167 I HA 0.376 nan 4.170 nan 0.000 0.342 167 I C -0.434 175.609 176.117 -0.122 0.000 1.510 167 I CA -1.926 59.291 61.300 -0.138 0.000 1.006 167 I CB 0.006 37.897 38.000 -0.182 0.000 1.596 167 I HN -0.687 7.248 8.210 -0.179 0.168 0.509 168 K N 1.210 121.551 120.400 -0.099 0.000 2.103 168 K HA -0.338 nan 4.320 nan 0.000 0.207 168 K C -0.813 175.759 176.600 -0.047 0.000 1.048 168 K CA 2.857 59.099 56.287 -0.076 0.000 0.930 168 K CB 0.569 33.034 32.500 -0.059 0.000 0.716 168 K HN -0.202 7.928 8.250 -0.095 0.063 0.444 169 T N -8.820 105.710 114.554 -0.040 0.000 2.950 169 T HA 0.379 nan 4.350 nan 0.000 0.288 169 T C -0.857 173.829 174.700 -0.023 0.000 1.035 169 T CA -3.301 58.786 62.100 -0.022 0.000 1.028 169 T CB 2.850 71.706 68.868 -0.019 0.000 1.109 169 T HN -0.891 7.301 8.240 -0.049 0.019 0.514 170 K N 1.908 122.302 120.400 -0.010 0.000 2.484 170 K HA -0.493 nan 4.320 nan 0.000 0.280 170 K C 1.239 177.815 176.600 -0.040 0.000 1.013 170 K CA 1.155 57.429 56.287 -0.021 0.000 1.029 170 K CB 0.085 32.574 32.500 -0.019 0.000 0.902 170 K HN 0.150 8.296 8.250 0.003 0.107 0.481 171 G N 7.175 115.946 108.800 -0.048 0.000 2.258 171 G HA2 -0.409 nan 3.960 nan 0.000 0.233 171 G HA3 -0.409 nan 3.960 nan 0.000 0.233 171 G C -0.385 174.485 174.900 -0.050 0.000 1.006 171 G CA -0.053 45.017 45.100 -0.050 0.000 0.620 171 G HN 0.759 9.019 8.290 -0.051 0.000 0.511 172 K N 2.376 122.745 120.400 -0.052 0.000 2.270 172 K HA 0.100 nan 4.320 nan 0.000 0.276 172 K C -1.165 175.393 176.600 -0.070 0.000 1.023 172 K CA 0.577 56.830 56.287 -0.057 0.000 0.955 172 K CB 0.833 33.297 32.500 -0.059 0.000 0.975 172 K HN -0.402 7.737 8.250 -0.049 0.082 0.471 173 S N 0.248 115.907 115.700 -0.068 0.000 2.627 173 S HA 0.875 nan 4.470 nan 0.000 0.283 173 S C -1.634 172.922 174.600 -0.073 0.000 1.127 173 S CA -2.040 56.113 58.200 -0.079 0.000 0.863 173 S CB 3.352 66.512 63.200 -0.067 0.000 1.121 173 S HN 0.025 8.300 8.310 -0.058 0.000 0.479 174 A N -0.668 122.105 122.820 -0.078 0.000 2.549 174 A HA 0.224 nan 4.320 nan 0.000 0.297 174 A C -2.454 175.125 177.584 -0.008 0.000 1.061 174 A CA -0.637 51.372 52.037 -0.048 0.000 0.690 174 A CB 2.862 21.824 19.000 -0.064 0.000 1.287 174 A HN 0.463 8.556 8.150 -0.096 0.000 0.402 175 D N 0.833 121.244 120.400 0.019 0.000 2.443 175 D HA 0.096 nan 4.640 nan 0.000 0.239 175 D C -1.402 174.984 176.300 0.145 0.000 1.136 175 D CA 1.414 55.441 54.000 0.044 0.000 0.879 175 D CB 0.368 41.180 40.800 0.020 0.000 1.195 175 D HN 0.062 8.437 8.370 0.009 0.000 0.443 176 F N 3.124 123.017 119.950 -0.094 0.000 2.946 176 F HA 0.140 nan 4.527 nan 0.000 0.375 176 F C -2.264 173.489 175.800 -0.079 0.000 1.320 176 F CA -0.011 57.931 58.000 -0.095 0.000 1.181 176 F CB 2.001 40.905 39.000 -0.161 0.000 2.051 176 F HN 0.197 8.453 8.300 0.093 0.099 0.622 177 T N -0.648 113.807 114.554 -0.165 0.000 2.902 177 T HA 0.100 nan 4.350 nan 0.000 0.280 177 T C -0.328 174.259 174.700 -0.187 0.000 0.992 177 T CA -1.419 60.591 62.100 -0.150 0.000 1.015 177 T CB 1.697 70.521 68.868 -0.073 0.000 1.044 177 T HN -0.213 7.961 8.240 -0.109 0.000 0.520 178 N N -4.217 114.425 118.700 -0.097 0.000 2.747 178 N HA -0.379 nan 4.740 nan 0.000 0.249 178 N C -1.635 173.840 175.510 -0.059 0.000 1.107 178 N CA 1.143 54.156 53.050 -0.062 0.000 0.707 178 N CB -0.727 37.721 38.487 -0.064 0.000 1.054 178 N HN 0.277 8.615 8.380 -0.069 0.000 0.555 179 F N 0.396 120.224 119.950 -0.202 0.000 2.408 179 F HA 0.028 nan 4.527 nan 0.000 0.344 179 F C -1.785 174.080 175.800 0.109 0.000 1.112 179 F CA -0.215 57.713 58.000 -0.121 0.000 1.096 179 F CB 1.500 40.380 39.000 -0.200 0.000 1.129 179 F HN -0.346 7.945 8.300 0.018 0.020 0.486 180 D N 7.626 127.633 120.400 -0.654 0.000 2.359 180 D HA 0.337 nan 4.640 nan 0.000 0.230 180 D C -0.196 175.824 176.300 -0.467 0.000 1.118 180 D CA -4.391 49.391 54.000 -0.365 0.000 0.844 180 D CB 1.273 41.919 40.800 -0.256 0.000 1.059 180 D HN 0.138 7.912 8.370 -0.992 0.000 0.493 181 P HA -0.061 nan 4.420 nan 0.000 0.230 181 P C 1.235 178.570 177.300 0.058 0.000 1.158 181 P CA 1.005 64.144 63.100 0.066 0.000 0.769 181 P CB 0.311 31.959 31.700 -0.086 0.000 0.807 182 R N -0.753 119.786 120.500 0.064 0.000 2.193 182 R HA -0.195 nan 4.340 nan 0.000 0.229 182 R C 2.563 178.873 176.300 0.015 0.000 1.110 182 R CA 2.829 58.977 56.100 0.079 0.000 0.988 182 R CB -0.607 29.725 30.300 0.054 0.000 0.871 182 R HN -0.087 8.434 8.270 0.026 -0.236 0.458 183 G N -2.025 106.751 108.800 -0.040 0.000 2.679 183 G HA2 -0.099 nan 3.960 nan 0.000 0.212 183 G HA3 -0.099 nan 3.960 nan 0.000 0.212 183 G C -0.175 174.757 174.900 0.053 0.000 1.137 183 G CA 0.979 46.069 45.100 -0.016 0.000 0.787 183 G HN -0.458 7.717 8.290 -0.115 0.046 0.534 184 L N -2.345 118.917 121.223 0.065 0.000 2.693 184 L HA 0.185 nan 4.340 nan 0.000 0.235 184 L C -0.180 176.722 176.870 0.053 0.000 1.127 184 L CA -0.810 54.081 54.840 0.085 0.000 0.914 184 L CB 0.277 42.369 42.059 0.054 0.000 1.193 184 L HN -0.459 7.629 8.230 0.047 0.170 0.502 185 L N -0.029 121.217 121.223 0.038 0.000 2.349 185 L HA 0.345 nan 4.340 nan 0.000 0.275 185 L C -0.998 175.879 176.870 0.012 0.000 1.115 185 L CA -2.032 52.819 54.840 0.018 0.000 0.820 185 L CB -0.559 41.501 42.059 0.001 0.000 1.135 185 L HN -0.587 7.615 8.230 0.039 0.052 0.445 186 P HA 0.077 nan 4.420 nan 0.000 0.277 186 P C -0.897 176.394 177.300 -0.015 0.000 1.276 186 P CA -0.770 62.331 63.100 0.001 0.000 0.788 186 P CB 0.718 32.417 31.700 -0.003 0.000 1.114 187 E N -1.437 118.752 120.200 -0.019 0.000 2.047 187 E HA -0.227 nan 4.350 nan 0.000 0.191 187 E C 0.020 176.595 176.600 -0.042 0.000 0.987 187 E CA 1.258 57.641 56.400 -0.028 0.000 0.799 187 E CB 0.534 30.219 29.700 -0.025 0.000 0.752 187 E HN 0.067 8.639 8.360 -0.014 -0.221 0.449 188 S N -1.801 113.866 115.700 -0.056 0.000 2.578 188 S HA 0.085 nan 4.470 nan 0.000 0.283 188 S C 0.095 174.655 174.600 -0.068 0.000 1.195 188 S CA -1.017 57.139 58.200 -0.074 0.000 1.050 188 S CB 0.976 64.107 63.200 -0.116 0.000 1.012 188 S HN -0.440 8.105 8.310 -0.055 -0.269 0.511 189 L N 3.503 124.696 121.223 -0.050 0.000 2.818 189 L HA 0.230 nan 4.340 nan 0.000 0.243 189 L C -0.325 176.584 176.870 0.065 0.000 1.185 189 L CA -1.357 53.478 54.840 -0.008 0.000 0.988 189 L CB -0.114 41.938 42.059 -0.011 0.000 1.292 189 L HN 0.277 8.477 8.230 -0.050 0.000 0.519 190 D N -0.311 120.051 120.400 -0.063 0.000 2.443 190 D HA 0.058 nan 4.640 nan 0.000 0.239 190 D C -1.118 175.134 176.300 -0.079 0.000 1.136 190 D CA 1.706 55.622 54.000 -0.140 0.000 0.879 190 D CB 0.715 41.213 40.800 -0.502 0.000 1.195 190 D HN -0.704 7.521 8.370 -0.129 0.068 0.443 191 Y N -3.149 117.125 120.300 -0.044 0.000 2.705 191 Y HA 0.798 nan 4.550 nan 0.000 0.332 191 Y C -2.403 173.506 175.900 0.016 0.000 1.221 191 Y CA -2.000 56.070 58.100 -0.049 0.000 1.059 191 Y CB 2.963 41.429 38.460 0.011 0.000 1.298 191 Y HN 0.532 8.597 8.280 -0.358 0.000 0.459 192 W N -2.296 119.259 121.300 0.425 0.000 2.706 192 W HA 0.639 nan 4.660 nan 0.000 0.346 192 W C -1.504 175.261 176.519 0.410 0.000 1.071 192 W CA -1.369 56.153 57.345 0.294 0.000 1.206 192 W CB 3.951 33.562 29.460 0.251 0.000 1.413 192 W HN 0.348 8.902 8.180 0.622 0.000 0.542 193 T N 2.514 117.416 114.554 0.580 0.000 2.956 193 T HA 0.759 nan 4.350 nan 0.000 0.312 193 T C -2.647 172.306 174.700 0.421 0.000 1.151 193 T CA -0.873 61.495 62.100 0.446 0.000 1.024 193 T CB 2.095 71.183 68.868 0.366 0.000 1.140 193 T HN 0.708 9.250 8.240 0.503 0.000 0.473 194 Y N 0.848 121.282 120.300 0.225 0.000 2.656 194 Y HA 0.693 nan 4.550 nan 0.000 0.334 194 Y C -3.618 172.409 175.900 0.212 0.000 1.179 194 Y CA -2.774 55.434 58.100 0.180 0.000 1.050 194 Y CB 0.465 39.014 38.460 0.149 0.000 1.308 194 Y HN -0.011 8.333 8.280 0.107 0.000 0.456 195 P HA 0.404 nan 4.420 nan 0.000 0.287 195 P C -1.309 176.046 177.300 0.091 0.000 1.281 195 P CA -0.709 62.411 63.100 0.033 0.000 0.781 195 P CB 0.661 32.422 31.700 0.102 0.000 0.903 196 G N 2.285 111.139 108.800 0.089 0.000 3.003 196 G HA2 0.675 nan 3.960 nan 0.000 0.243 196 G HA3 0.675 nan 3.960 nan 0.000 0.243 196 G C -2.689 172.380 174.900 0.282 0.000 1.176 196 G CA -0.408 44.865 45.100 0.287 0.000 0.812 196 G HN 0.913 9.233 8.290 0.049 0.000 0.584 197 S N -1.874 114.070 115.700 0.406 0.000 2.720 197 S HA 0.766 nan 4.470 nan 0.000 0.287 197 S C -0.667 174.162 174.600 0.380 0.000 1.168 197 S CA -1.573 56.795 58.200 0.281 0.000 0.832 197 S CB 3.221 66.529 63.200 0.180 0.000 1.166 197 S HN -0.025 8.594 8.310 0.515 0.000 0.493 198 L N -0.925 120.422 121.223 0.207 0.000 2.452 198 L HA 0.003 nan 4.340 nan 0.000 0.267 198 L C 0.119 177.115 176.870 0.210 0.000 1.188 198 L CA 0.704 55.670 54.840 0.211 0.000 0.821 198 L CB 0.617 42.721 42.059 0.075 0.000 1.102 198 L HN 0.016 8.317 8.230 0.119 0.000 0.470 199 T N -6.642 108.072 114.554 0.268 0.000 3.069 199 T HA 0.150 nan 4.350 nan 0.000 0.252 199 T C -0.445 174.347 174.700 0.153 0.000 1.053 199 T CA 0.099 62.340 62.100 0.234 0.000 0.964 199 T CB 0.140 69.168 68.868 0.268 0.000 1.005 199 T HN 0.206 8.658 8.240 0.354 0.000 0.532 200 T N -4.064 110.412 114.554 -0.129 0.000 2.906 200 T HA 0.483 nan 4.350 nan 0.000 0.295 200 T C -3.122 170.945 174.700 -1.056 0.000 1.075 200 T CA -3.299 58.347 62.100 -0.756 0.000 1.005 200 T CB 0.918 69.401 68.868 -0.642 0.000 1.136 200 T HN -0.626 7.523 8.240 -0.077 0.045 0.498 201 P HA 0.133 nan 4.420 nan 0.000 0.266 201 P C -1.207 175.452 177.300 -1.067 0.000 1.193 201 P CA -1.483 60.525 63.100 -1.819 0.000 0.770 201 P CB -0.216 29.728 31.700 -2.927 0.000 0.836 202 P HA -0.020 nan 4.420 nan 0.000 0.247 202 P C -0.421 176.629 177.300 -0.418 0.000 1.225 202 P CA 0.056 62.770 63.100 -0.644 0.000 0.768 202 P CB 0.170 31.740 31.700 -0.217 0.000 1.020 203 L N -3.796 117.191 121.223 -0.393 0.000 3.839 203 L HA -0.433 nan 4.340 nan 0.000 0.416 203 L C -0.397 176.439 176.870 -0.055 0.000 1.195 203 L CA 0.558 55.292 54.840 -0.178 0.000 0.946 203 L CB -2.206 39.764 42.059 -0.149 0.000 1.891 203 L HN -0.376 7.405 8.230 -0.478 0.162 0.963 204 L N -3.298 117.891 121.223 -0.056 0.000 2.499 204 L HA -0.074 nan 4.340 nan 0.000 0.273 204 L C 0.847 177.724 176.870 0.011 0.000 1.195 204 L CA 0.226 55.052 54.840 -0.024 0.000 0.882 204 L CB 0.373 42.402 42.059 -0.050 0.000 1.133 204 L HN -0.562 7.589 8.230 -0.091 0.024 0.483 205 E N 4.267 124.479 120.200 0.020 0.000 1.979 205 E HA -0.058 nan 4.350 nan 0.000 0.285 205 E C -1.013 175.597 176.600 0.016 0.000 1.188 205 E CA 1.076 57.502 56.400 0.044 0.000 1.214 205 E CB -1.285 28.447 29.700 0.053 0.000 1.210 205 E HN 0.216 8.583 8.360 0.012 0.000 0.477 206 C N 0.989 120.289 119.300 0.000 0.000 3.657 206 C HA 0.345 nan 4.460 nan 0.000 0.291 206 C C -1.466 173.507 174.990 -0.028 0.000 1.572 206 C CA -1.039 57.963 59.018 -0.026 0.000 1.818 206 C CB 1.401 29.096 27.740 -0.074 0.000 2.903 206 C HN -0.083 8.114 8.230 0.013 0.041 0.632 207 V N 2.023 121.910 119.914 -0.044 0.000 2.483 207 V HA 0.421 nan 4.120 nan 0.000 0.295 207 V C -1.440 174.533 176.094 -0.202 0.000 1.035 207 V CA -0.982 61.211 62.300 -0.178 0.000 0.896 207 V CB 2.044 33.644 31.823 -0.372 0.000 0.986 207 V HN -0.579 7.615 8.190 0.006 0.000 0.447 208 T N 7.993 122.381 114.554 -0.278 0.000 2.781 208 T HA 0.491 nan 4.350 nan 0.000 0.305 208 T C -1.118 173.360 174.700 -0.369 0.000 1.001 208 T CA -0.232 61.722 62.100 -0.244 0.000 0.950 208 T CB -0.063 68.676 68.868 -0.216 0.000 0.955 208 T HN 0.263 8.331 8.240 -0.287 0.000 0.471 209 W N 7.524 128.609 121.300 -0.359 0.000 2.272 209 W HA 0.357 nan 4.660 nan 0.000 0.318 209 W C -0.761 175.636 176.519 -0.204 0.000 1.255 209 W CA -0.565 56.585 57.345 -0.325 0.000 1.200 209 W CB 1.274 30.424 29.460 -0.518 0.000 1.170 209 W HN 0.425 8.492 8.180 -0.189 0.000 0.549 210 I N 3.963 124.582 120.570 0.081 0.000 2.466 210 I HA 0.389 nan 4.170 nan 0.000 0.279 210 I C -1.631 174.562 176.117 0.127 0.000 1.033 210 I CA -0.599 60.715 61.300 0.023 0.000 1.123 210 I CB 0.871 38.705 38.000 -0.278 0.000 1.237 210 I HN 0.722 8.961 8.210 0.049 0.000 0.460 211 V N 7.918 127.986 119.914 0.257 0.000 2.350 211 V HA 0.510 nan 4.120 nan 0.000 0.276 211 V C -0.422 175.837 176.094 0.276 0.000 1.028 211 V CA -1.447 60.969 62.300 0.193 0.000 0.860 211 V CB 0.124 32.044 31.823 0.160 0.000 0.990 211 V HN 0.613 9.030 8.190 0.380 0.000 0.453 212 L N 7.238 128.521 121.223 0.100 0.000 2.453 212 L HA -0.062 nan 4.340 nan 0.000 0.272 212 L C -0.068 176.858 176.870 0.094 0.000 1.182 212 L CA 0.513 55.393 54.840 0.067 0.000 0.858 212 L CB -0.515 41.545 42.059 0.003 0.000 1.120 212 L HN 0.356 8.587 8.230 0.002 0.000 0.474 213 K N 4.551 124.859 120.400 -0.154 0.000 2.057 213 K HA -0.242 nan 4.320 nan 0.000 0.206 213 K C 0.039 176.635 176.600 -0.007 0.000 1.050 213 K CA 1.893 58.003 56.287 -0.294 0.000 0.935 213 K CB 0.394 32.361 32.500 -0.887 0.000 0.715 213 K HN 0.305 8.416 8.250 -0.232 0.000 0.439 214 E N -0.565 119.600 120.200 -0.060 0.000 2.194 214 E HA 0.173 nan 4.350 nan 0.000 0.284 214 E C -1.978 174.650 176.600 0.046 0.000 1.035 214 E CA -3.106 53.289 56.400 -0.009 0.000 0.836 214 E CB 0.846 30.512 29.700 -0.057 0.000 1.070 214 E HN -0.099 8.194 8.360 -0.111 0.000 0.401 215 P HA 0.307 nan 4.420 nan 0.000 0.281 215 P C -0.949 176.384 177.300 0.055 0.000 1.264 215 P CA -0.868 62.259 63.100 0.045 0.000 0.824 215 P CB 1.248 32.908 31.700 -0.066 0.000 1.092 216 I N -4.010 116.602 120.570 0.071 0.000 2.676 216 I HA 0.451 nan 4.170 nan 0.000 0.309 216 I C -1.308 174.860 176.117 0.086 0.000 0.990 216 I CA -1.789 59.556 61.300 0.075 0.000 1.168 216 I CB 2.249 40.302 38.000 0.089 0.000 1.343 216 I HN 0.337 8.596 8.210 0.083 0.000 0.482 217 S N 1.152 116.895 115.700 0.071 0.000 2.537 217 S HA 0.654 nan 4.470 nan 0.000 0.301 217 S C -0.791 173.837 174.600 0.045 0.000 1.092 217 S CA -1.454 56.784 58.200 0.064 0.000 1.048 217 S CB 1.666 64.897 63.200 0.052 0.000 1.053 217 S HN -0.324 8.023 8.310 0.062 0.000 0.501 218 V N -4.817 115.109 119.914 0.020 0.000 3.040 218 V HA 0.773 nan 4.120 nan 0.000 0.312 218 V C -1.447 174.620 176.094 -0.046 0.000 1.115 218 V CA -3.073 59.212 62.300 -0.024 0.000 0.998 218 V CB 3.618 35.389 31.823 -0.086 0.000 1.042 218 V HN 0.685 8.890 8.190 0.025 0.000 0.433 219 S N 0.126 115.787 115.700 -0.064 0.000 2.617 219 S HA 0.377 nan 4.470 nan 0.000 0.269 219 S C 0.773 175.315 174.600 -0.095 0.000 1.292 219 S CA -0.621 57.542 58.200 -0.061 0.000 1.010 219 S CB 1.871 65.043 63.200 -0.048 0.000 0.944 219 S HN -0.102 8.447 8.310 -0.067 -0.279 0.536 220 S N 2.449 118.108 115.700 -0.069 0.000 2.370 220 S HA -0.393 nan 4.470 nan 0.000 0.226 220 S C 1.636 176.176 174.600 -0.099 0.000 1.033 220 S CA 3.471 61.627 58.200 -0.074 0.000 1.011 220 S CB -0.237 62.938 63.200 -0.042 0.000 0.852 220 S HN 0.839 9.121 8.310 -0.047 0.000 0.457 221 E N 0.034 120.183 120.200 -0.085 0.000 2.150 221 E HA -0.319 nan 4.350 nan 0.000 0.193 221 E C 2.487 179.006 176.600 -0.133 0.000 0.985 221 E CA 3.536 59.884 56.400 -0.087 0.000 0.814 221 E CB -0.786 28.879 29.700 -0.058 0.000 0.752 221 E HN 0.260 8.563 8.360 -0.069 0.016 0.466 222 Q N -1.061 118.636 119.800 -0.172 0.000 2.016 222 Q HA -0.251 nan 4.340 nan 0.000 0.200 222 Q C 2.759 178.447 176.000 -0.520 0.000 0.978 222 Q CA 3.053 58.699 55.803 -0.261 0.000 0.833 222 Q CB 0.334 28.936 28.738 -0.227 0.000 0.895 222 Q HN -0.522 7.545 8.270 -0.145 0.116 0.427 223 V N -3.624 115.945 119.914 -0.575 0.000 2.626 223 V HA -0.229 nan 4.120 nan 0.000 0.252 223 V C 1.557 177.387 176.094 -0.441 0.000 1.067 223 V CA 3.128 64.951 62.300 -0.795 0.000 1.081 223 V CB -1.235 30.306 31.823 -0.469 0.000 0.686 223 V HN -0.445 7.508 8.190 -0.396 0.000 0.468 224 L N -1.257 119.819 121.223 -0.245 0.000 2.079 224 L HA -0.398 nan 4.340 nan 0.000 0.210 224 L C 1.962 178.775 176.870 -0.096 0.000 1.081 224 L CA 2.980 57.749 54.840 -0.118 0.000 0.752 224 L CB -0.355 41.657 42.059 -0.079 0.000 0.896 224 L HN -0.182 7.885 8.230 -0.235 0.021 0.433 225 K N -2.430 117.898 120.400 -0.120 0.000 2.211 225 K HA -0.285 nan 4.320 nan 0.000 0.203 225 K C 2.995 179.581 176.600 -0.024 0.000 1.050 225 K CA 2.712 58.959 56.287 -0.066 0.000 0.945 225 K CB -0.471 31.988 32.500 -0.067 0.000 0.732 225 K HN -0.790 7.357 8.250 -0.171 0.000 0.451 226 F N 0.452 120.159 119.950 -0.405 0.000 2.102 226 F HA -0.244 nan 4.527 nan 0.000 0.298 226 F C 1.872 177.447 175.800 -0.376 0.000 1.105 226 F CA 1.341 58.928 58.000 -0.688 0.000 1.239 226 F CB -0.700 37.493 39.000 -1.346 0.000 0.991 226 F HN -0.858 7.255 8.300 -0.093 0.132 0.474 227 R N -2.787 117.737 120.500 0.039 0.000 2.377 227 R HA -0.244 nan 4.340 nan 0.000 0.207 227 R C 0.641 177.019 176.300 0.130 0.000 1.075 227 R CA 2.104 58.340 56.100 0.226 0.000 1.035 227 R CB -0.584 29.827 30.300 0.185 0.000 0.857 227 R HN -0.514 7.734 8.270 -0.036 0.000 0.475 228 K N -2.621 117.811 120.400 0.052 0.000 2.404 228 K HA -0.050 nan 4.320 nan 0.000 0.194 228 K C -0.233 176.368 176.600 0.002 0.000 1.023 228 K CA 0.202 56.499 56.287 0.016 0.000 1.094 228 K CB 0.569 33.059 32.500 -0.015 0.000 0.841 228 K HN -0.633 7.433 8.250 0.020 0.196 0.523 229 L N -0.880 120.355 121.223 0.020 0.000 2.476 229 L HA 0.002 nan 4.340 nan 0.000 0.255 229 L C -0.852 176.001 176.870 -0.029 0.000 1.218 229 L CA 0.197 55.037 54.840 0.000 0.000 0.819 229 L CB 0.997 43.094 42.059 0.063 0.000 1.119 229 L HN -0.622 7.592 8.230 0.065 0.055 0.485 230 N N -1.618 117.057 118.700 -0.041 0.000 2.269 230 N HA 0.368 nan 4.740 nan 0.000 0.304 230 N C -0.488 175.011 175.510 -0.018 0.000 1.072 230 N CA -0.572 52.453 53.050 -0.041 0.000 0.802 230 N CB 2.687 41.179 38.487 0.008 0.000 1.348 230 N HN -0.026 8.338 8.380 -0.025 0.000 0.484 231 F N 0.521 120.503 119.950 0.054 0.000 2.234 231 F HA -0.196 nan 4.527 nan 0.000 0.296 231 F C -0.407 175.386 175.800 -0.011 0.000 1.089 231 F CA 2.726 60.745 58.000 0.031 0.000 1.343 231 F CB 0.464 39.487 39.000 0.039 0.000 1.040 231 F HN 0.653 9.002 8.300 0.082 0.000 0.498 232 N N -3.003 115.808 118.700 0.185 0.000 2.399 232 N HA 0.010 nan 4.740 nan 0.000 0.250 232 N C 0.341 175.868 175.510 0.029 0.000 1.272 232 N CA 0.267 53.362 53.050 0.076 0.000 0.928 232 N CB 1.163 39.687 38.487 0.062 0.000 1.158 232 N HN -0.970 7.510 8.380 0.201 0.020 0.463 233 G N -2.700 106.099 108.800 -0.003 0.000 2.528 233 G HA2 0.138 nan 3.960 nan 0.000 0.289 233 G HA3 0.138 nan 3.960 nan 0.000 0.289 233 G C -2.033 172.860 174.900 -0.012 0.000 1.192 233 G CA -1.742 43.348 45.100 -0.017 0.000 0.921 233 G HN 0.316 8.887 8.290 -0.011 -0.288 0.512 234 E N 0.975 121.164 120.200 -0.017 0.000 2.452 234 E HA -0.313 nan 4.350 nan 0.000 0.261 234 E C 0.911 177.504 176.600 -0.013 0.000 0.987 234 E CA 1.175 57.566 56.400 -0.015 0.000 0.926 234 E CB 0.236 29.924 29.700 -0.019 0.000 0.934 234 E HN 0.274 8.621 8.360 -0.022 0.000 0.452 235 G N 4.410 113.204 108.800 -0.009 0.000 2.159 235 G HA2 -0.469 nan 3.960 nan 0.000 0.256 235 G HA3 -0.469 nan 3.960 nan 0.000 0.256 235 G C -0.652 174.245 174.900 -0.005 0.000 0.977 235 G CA 0.131 45.227 45.100 -0.007 0.000 0.652 235 G HN 0.501 8.787 8.290 -0.007 0.000 0.531 236 E N 0.184 120.382 120.200 -0.003 0.000 2.264 236 E HA 0.276 nan 4.350 nan 0.000 0.260 236 E C -2.464 174.142 176.600 0.010 0.000 0.961 236 E CA -3.035 53.365 56.400 -0.000 0.000 0.834 236 E CB 1.018 30.715 29.700 -0.006 0.000 1.230 236 E HN -0.479 7.833 8.360 -0.002 0.047 0.412 237 P HA -0.070 nan 4.420 nan 0.000 0.264 237 P C -2.156 175.166 177.300 0.036 0.000 1.193 237 P CA 0.224 63.338 63.100 0.023 0.000 0.763 237 P CB 0.488 32.202 31.700 0.023 0.000 0.810 238 E N 3.006 123.229 120.200 0.038 0.000 2.366 238 E HA -0.146 nan 4.350 nan 0.000 0.266 238 E C -0.772 175.873 176.600 0.074 0.000 1.015 238 E CA 0.334 56.763 56.400 0.049 0.000 0.906 238 E CB 0.522 30.243 29.700 0.036 0.000 0.979 238 E HN 0.044 8.423 8.360 0.031 0.000 0.443 239 E N 7.595 127.859 120.200 0.106 0.000 2.255 239 E HA 0.356 nan 4.350 nan 0.000 0.256 239 E C -1.286 175.403 176.600 0.148 0.000 0.887 239 E CA -1.474 55.028 56.400 0.171 0.000 0.782 239 E CB 2.623 32.479 29.700 0.260 0.000 1.214 239 E HN 0.778 9.599 8.360 0.099 -0.401 0.417 240 L N 3.808 125.088 121.223 0.096 0.000 2.490 240 L HA -0.041 nan 4.340 nan 0.000 0.274 240 L C 0.008 176.751 176.870 -0.211 0.000 1.201 240 L CA -0.150 54.691 54.840 0.002 0.000 0.869 240 L CB 0.401 42.493 42.059 0.055 0.000 1.123 240 L HN 0.582 8.881 8.230 0.114 0.000 0.484 241 M N 6.252 125.583 119.600 -0.448 0.000 2.557 241 M HA 0.054 nan 4.480 nan 0.000 0.328 241 M C -2.091 174.018 176.300 -0.317 0.000 1.423 241 M CA 0.336 55.000 55.300 -1.060 0.000 1.418 241 M CB -0.993 31.212 32.600 -0.658 0.000 1.381 241 M HN 0.448 8.502 8.290 -0.215 0.107 0.467 242 V N -2.147 117.612 119.914 -0.258 0.000 3.114 242 V HA 0.580 nan 4.120 nan 0.000 0.308 242 V C -0.983 175.096 176.094 -0.026 0.000 1.168 242 V CA -1.928 60.356 62.300 -0.027 0.000 1.015 242 V CB 3.213 35.139 31.823 0.172 0.000 1.050 242 V HN -0.361 7.679 8.190 -0.251 0.000 0.433 243 D N -0.020 120.386 120.400 0.011 0.000 2.699 243 D HA -0.314 nan 4.640 nan 0.000 0.239 243 D C -0.473 175.603 176.300 -0.374 0.000 1.136 243 D CA 1.402 55.434 54.000 0.054 0.000 0.668 243 D CB -1.657 39.178 40.800 0.058 0.000 1.060 243 D HN 0.351 8.748 8.370 0.045 0.000 0.429 244 N N -2.580 115.835 118.700 -0.474 0.000 3.052 244 N HA 0.150 nan 4.740 nan 0.000 0.302 244 N C -1.356 173.855 175.510 -0.499 0.000 1.332 244 N CA -1.526 50.867 53.050 -1.095 0.000 1.129 244 N CB -1.601 36.458 38.487 -0.714 0.000 1.436 244 N HN -0.276 7.852 8.380 -0.421 0.000 0.536 245 W N -5.061 116.103 121.300 -0.227 0.000 2.864 245 W HA 0.497 nan 4.660 nan 0.000 0.343 245 W C -1.830 174.827 176.519 0.230 0.000 1.109 245 W CA -2.487 54.924 57.345 0.110 0.000 1.192 245 W CB 2.132 31.643 29.460 0.086 0.000 1.426 245 W HN -0.465 7.150 8.180 -0.813 0.077 0.529 246 R N 1.779 122.520 120.500 0.402 0.000 2.474 246 R HA 0.423 nan 4.340 nan 0.000 0.295 246 R C -2.157 174.304 176.300 0.268 0.000 0.980 246 R CA -2.702 53.511 56.100 0.189 0.000 0.934 246 R CB 0.990 31.405 30.300 0.192 0.000 1.101 246 R HN -0.146 8.671 8.270 0.397 -0.309 0.469 247 P HA 0.042 nan 4.420 nan 0.000 0.272 247 P C -2.145 175.201 177.300 0.076 0.000 1.230 247 P CA -0.005 63.220 63.100 0.208 0.000 0.788 247 P CB 1.199 32.940 31.700 0.068 0.000 0.949 248 A N 2.005 124.853 122.820 0.047 0.000 2.498 248 A HA -0.012 nan 4.320 nan 0.000 0.239 248 A C -1.066 176.492 177.584 -0.043 0.000 1.068 248 A CA 0.687 52.702 52.037 -0.037 0.000 0.766 248 A CB 0.213 19.183 19.000 -0.051 0.000 1.003 248 A HN 0.257 8.460 8.150 0.088 0.000 0.497 249 Q N 1.276 121.038 119.800 -0.063 0.000 2.248 249 Q HA 0.448 nan 4.340 nan 0.000 0.263 249 Q C -2.076 173.894 176.000 -0.050 0.000 1.007 249 Q CA -3.360 52.418 55.803 -0.043 0.000 0.877 249 Q CB -0.051 28.675 28.738 -0.019 0.000 1.315 249 Q HN 0.336 8.441 8.270 -0.094 0.109 0.454 250 P HA -0.046 nan 4.420 nan 0.000 0.264 250 P C 0.183 177.462 177.300 -0.034 0.000 1.193 250 P CA -0.003 63.076 63.100 -0.036 0.000 0.763 250 P CB 0.670 32.356 31.700 -0.024 0.000 0.810 251 L N 5.160 126.353 121.223 -0.051 0.000 2.141 251 L HA -0.237 nan 4.340 nan 0.000 0.209 251 L C 0.786 177.652 176.870 -0.008 0.000 1.094 251 L CA 2.099 56.908 54.840 -0.052 0.000 0.763 251 L CB -0.310 41.702 42.059 -0.080 0.000 0.908 251 L HN 0.141 8.338 8.230 -0.056 0.000 0.437 252 K N -4.165 116.231 120.400 -0.006 0.000 1.882 252 K HA -0.506 nan 4.320 nan 0.000 0.199 252 K C 1.162 177.771 176.600 0.016 0.000 1.562 252 K CA 1.780 58.071 56.287 0.008 0.000 0.515 252 K CB -1.605 30.906 32.500 0.019 0.000 0.682 252 K HN -0.206 8.016 8.250 -0.017 0.018 0.843 253 N N 3.647 122.363 118.700 0.027 0.000 3.259 253 N HA 0.041 nan 4.740 nan 0.000 0.308 253 N C -1.137 174.401 175.510 0.048 0.000 1.334 253 N CA -0.017 53.053 53.050 0.032 0.000 1.202 253 N CB -0.655 37.850 38.487 0.031 0.000 1.485 253 N HN 0.186 8.584 8.380 0.031 0.000 0.549 254 R N -1.094 119.435 120.500 0.048 0.000 2.725 254 R HA 0.199 nan 4.340 nan 0.000 0.277 254 R C -1.596 174.739 176.300 0.058 0.000 0.987 254 R CA -0.863 55.282 56.100 0.075 0.000 0.901 254 R CB 2.428 32.800 30.300 0.119 0.000 1.207 254 R HN -0.481 7.743 8.270 0.031 0.064 0.463 255 Q N 1.319 121.168 119.800 0.082 0.000 2.333 255 Q HA 0.101 nan 4.340 nan 0.000 0.267 255 Q C -1.323 174.741 176.000 0.107 0.000 1.012 255 Q CA -1.293 54.550 55.803 0.068 0.000 0.824 255 Q CB 1.907 30.680 28.738 0.059 0.000 1.290 255 Q HN 0.176 8.509 8.270 0.106 0.000 0.449 256 I N 5.733 126.350 120.570 0.079 0.000 2.331 256 I HA 0.082 nan 4.170 nan 0.000 0.292 256 I C -1.354 174.846 176.117 0.139 0.000 0.998 256 I CA -0.485 60.892 61.300 0.128 0.000 1.267 256 I CB 0.943 38.954 38.000 0.018 0.000 1.386 256 I HN 0.423 8.656 8.210 0.038 0.000 0.476 257 K N 6.781 127.292 120.400 0.184 0.000 2.164 257 K HA 0.632 nan 4.320 nan 0.000 0.258 257 K C -1.876 174.803 176.600 0.132 0.000 0.951 257 K CA -1.771 54.584 56.287 0.114 0.000 0.844 257 K CB 2.267 34.808 32.500 0.068 0.000 1.099 257 K HN 0.414 8.809 8.250 0.241 0.000 0.435 258 A N 1.766 124.573 122.820 -0.021 0.000 2.324 258 A HA 0.755 nan 4.320 nan 0.000 0.330 258 A C -0.152 177.202 177.584 -0.384 0.000 1.165 258 A CA -2.286 49.585 52.037 -0.276 0.000 0.813 258 A CB 1.989 20.653 19.000 -0.561 0.000 1.197 258 A HN 0.530 8.535 8.150 -0.049 0.116 0.484 259 S N 1.114 116.502 115.700 -0.520 0.000 2.593 259 S HA 0.080 nan 4.470 nan 0.000 0.217 259 S C -0.638 173.971 174.600 0.014 0.000 0.966 259 S CA 1.295 59.236 58.200 -0.432 0.000 0.914 259 S CB 0.650 63.259 63.200 -0.985 0.000 0.776 259 S HN 0.539 8.500 8.310 -0.581 0.000 0.523 260 F N -3.207 116.740 119.950 -0.005 0.000 2.706 260 F HA 0.416 nan 4.527 nan 0.000 0.328 260 F C -2.142 173.623 175.800 -0.059 0.000 1.123 260 F CA -2.434 55.573 58.000 0.010 0.000 0.978 260 F CB 2.440 41.340 39.000 -0.166 0.000 1.404 260 F HN -0.898 6.918 8.300 -0.673 0.081 0.497 261 K N 0.000 120.292 120.400 -0.180 0.000 2.780 261 K HA 0.000 nan 4.320 nan 0.000 0.191 261 K CA 0.000 56.073 56.287 -0.357 0.000 0.838 261 K CB 0.000 31.942 32.500 -0.930 0.000 1.064 261 K HN 0.000 8.268 8.250 0.031 0.000 0.543