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 3ak2_1_B DATA FIRST_RESID 5 DATA SEQUENCE KRYELPPLPY NYNALEPYII EEIMKLHHQK HHNTYVKGAN AALEKIEKHL DATA SEQUENCE KGEIQIDVRA VMRDFSFNYA GHIMHTIFWP NMAPPGKGGG TPGGRVADLI DATA SEQUENCE EKQFGGFEKF KALFSAAAKT VEGVGWGVLA FDPLTEELRI LQVEKHNVLM DATA SEQUENCE TAGLVPILVI DVWEHAYYLQ YKNDRGSYVE NWWNVVNWDD VEKRLEQALN DATA SEQUENCE NAKPLYLLP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.441 176.600 -0.264 0.000 0.988 5 K CA 0.000 56.208 56.287 -0.132 0.000 0.838 5 K CB 0.000 32.437 32.500 -0.105 0.000 1.064 6 R N 2.342 122.718 120.500 -0.206 0.000 2.500 6 R HA 0.272 4.607 4.340 -0.008 0.000 0.275 6 R C -0.389 175.738 176.300 -0.288 0.000 1.051 6 R CA -0.260 55.700 56.100 -0.233 0.000 1.088 6 R CB 0.134 30.390 30.300 -0.073 0.000 1.063 6 R HN 0.444 nan 8.270 nan 0.000 0.511 7 Y N 0.500 120.842 120.300 0.069 0.000 2.301 7 Y HA 0.211 4.756 4.550 -0.009 0.000 0.328 7 Y C 0.794 176.652 175.900 -0.071 0.000 1.242 7 Y CA -0.023 58.089 58.100 0.020 0.000 1.323 7 Y CB 0.942 39.354 38.460 -0.080 0.000 1.266 7 Y HN 0.356 nan 8.280 nan 0.000 0.527 8 E N 1.302 121.557 120.200 0.092 0.000 2.317 8 E HA 0.326 4.671 4.350 -0.008 0.000 0.270 8 E C -1.724 174.859 176.600 -0.029 0.000 0.885 8 E CA -1.283 55.123 56.400 0.011 0.000 0.760 8 E CB 2.540 32.269 29.700 0.047 0.000 1.227 8 E HN 0.361 nan 8.360 nan 0.000 0.434 9 L N 4.532 125.689 121.223 -0.110 0.000 2.369 9 L HA 0.255 4.590 4.340 -0.008 0.000 0.279 9 L C -2.205 174.654 176.870 -0.019 0.000 1.108 9 L CA -1.107 53.623 54.840 -0.182 0.000 0.852 9 L CB 0.132 42.014 42.059 -0.296 0.000 1.169 9 L HN 0.336 nan 8.230 nan 0.000 0.452 10 P HA 0.326 nan 4.420 nan 0.000 0.278 10 P C -2.792 174.598 177.300 0.150 0.000 1.238 10 P CA -1.447 61.737 63.100 0.140 0.000 0.794 10 P CB 0.159 31.993 31.700 0.224 0.000 0.955 11 P HA 0.150 nan 4.420 nan 0.000 0.272 11 P C 0.151 177.263 177.300 -0.314 0.000 1.230 11 P CA -0.133 62.912 63.100 -0.091 0.000 0.788 11 P CB 0.728 32.361 31.700 -0.112 0.000 0.949 12 L N 2.728 123.526 121.223 -0.709 0.000 2.473 12 L HA 0.081 4.416 4.340 -0.008 0.000 0.268 12 L C -1.047 175.403 176.870 -0.700 0.000 1.215 12 L CA -1.365 52.935 54.840 -0.900 0.000 0.823 12 L CB -0.228 41.110 42.059 -1.202 0.000 1.099 12 L HN 0.305 nan 8.230 nan 0.000 0.483 13 P HA 0.031 nan 4.420 nan 0.000 0.245 13 P C -1.344 175.715 177.300 -0.402 0.000 1.212 13 P CA 0.659 63.450 63.100 -0.515 0.000 0.774 13 P CB 0.103 31.609 31.700 -0.323 0.000 0.999 14 Y N -3.812 116.379 120.300 -0.181 0.000 2.689 14 Y HA 0.394 4.939 4.550 -0.009 0.000 0.333 14 Y C -0.409 175.346 175.900 -0.241 0.000 1.208 14 Y CA -2.284 55.721 58.100 -0.157 0.000 1.055 14 Y CB -0.226 38.175 38.460 -0.098 0.000 1.304 14 Y HN -0.336 nan 8.280 nan 0.000 0.455 15 N N 0.080 118.818 118.700 0.063 0.000 2.374 15 N HA -0.010 4.725 4.740 -0.008 0.000 0.241 15 N C -0.174 175.348 175.510 0.020 0.000 1.262 15 N CA -0.177 52.852 53.050 -0.035 0.000 0.880 15 N CB 0.514 39.018 38.487 0.028 0.000 1.105 15 N HN 0.598 nan 8.380 nan 0.000 0.438 16 Y N 0.585 120.918 120.300 0.054 0.000 2.315 16 Y HA -0.167 4.380 4.550 -0.006 0.000 0.288 16 Y C 1.956 177.908 175.900 0.087 0.000 1.154 16 Y CA 1.026 59.162 58.100 0.061 0.000 1.229 16 Y CB -0.314 38.166 38.460 0.034 0.000 0.980 16 Y HN 0.641 nan 8.280 nan 0.000 0.540 17 N N -0.264 118.558 118.700 0.203 0.000 2.322 17 N HA 0.116 4.851 4.740 -0.008 0.000 0.194 17 N C 1.262 176.819 175.510 0.077 0.000 1.126 17 N CA 0.726 53.855 53.050 0.131 0.000 0.845 17 N CB -0.418 38.128 38.487 0.098 0.000 0.976 17 N HN 0.167 nan 8.380 nan 0.000 0.475 18 A N 0.423 123.279 122.820 0.060 0.000 2.119 18 A HA 0.139 4.454 4.320 -0.008 0.000 0.217 18 A C 1.851 179.378 177.584 -0.095 0.000 1.153 18 A CA 0.469 52.492 52.037 -0.023 0.000 0.692 18 A CB -0.366 18.617 19.000 -0.028 0.000 0.799 18 A HN 0.327 nan 8.150 nan 0.000 0.458 19 L N -0.254 120.928 121.223 -0.068 0.000 2.628 19 L HA 0.145 4.480 4.340 -0.008 0.000 0.229 19 L C 0.124 177.061 176.870 0.111 0.000 1.137 19 L CA -0.244 54.586 54.840 -0.016 0.000 0.909 19 L CB -0.210 41.839 42.059 -0.016 0.000 1.137 19 L HN 0.351 nan 8.230 nan 0.000 0.470 20 E N 2.093 122.329 120.200 0.059 0.000 2.398 20 E HA 0.011 4.356 4.350 -0.008 0.000 0.263 20 E C -1.341 175.202 176.600 -0.096 0.000 1.046 20 E CA -1.237 55.165 56.400 0.004 0.000 0.908 20 E CB 0.779 30.482 29.700 0.004 0.000 0.963 20 E HN 0.005 nan 8.360 nan 0.000 0.431 21 P HA -0.077 nan 4.420 nan 0.000 0.249 21 P C 0.303 177.455 177.300 -0.247 0.000 1.229 21 P CA 0.876 63.787 63.100 -0.315 0.000 0.788 21 P CB 0.156 31.615 31.700 -0.403 0.000 1.072 22 Y N 0.681 121.071 120.300 0.151 0.000 2.263 22 Y HA 0.073 4.617 4.550 -0.009 0.000 0.292 22 Y C 1.581 177.709 175.900 0.380 0.000 1.130 22 Y CA 0.553 58.804 58.100 0.252 0.000 1.179 22 Y CB -0.182 38.383 38.460 0.175 0.000 0.998 22 Y HN -0.171 nan 8.280 nan 0.000 0.532 23 I N 1.353 122.173 120.570 0.417 0.000 2.468 23 I HA 0.233 4.398 4.170 -0.008 0.000 0.285 23 I C -0.558 175.724 176.117 0.276 0.000 1.039 23 I CA -1.166 60.392 61.300 0.430 0.000 1.074 23 I CB 1.754 40.061 38.000 0.510 0.000 1.228 23 I HN -0.042 nan 8.210 nan 0.000 0.436 24 I N 1.773 122.476 120.570 0.221 0.000 2.779 24 I HA 0.182 4.347 4.170 -0.008 0.000 0.285 24 I C 1.284 177.503 176.117 0.169 0.000 1.134 24 I CA -0.119 61.267 61.300 0.143 0.000 1.398 24 I CB 0.789 38.839 38.000 0.082 0.000 1.404 24 I HN 0.788 nan 8.210 nan 0.000 0.587 25 E N 2.713 122.993 120.200 0.133 0.000 2.114 25 E HA -0.318 4.027 4.350 -0.008 0.000 0.199 25 E C 1.819 178.483 176.600 0.107 0.000 1.008 25 E CA 2.231 58.717 56.400 0.142 0.000 0.810 25 E CB 0.023 29.787 29.700 0.108 0.000 0.739 25 E HN 0.893 nan 8.360 nan 0.000 0.456 26 E N 0.154 120.402 120.200 0.079 0.000 2.085 26 E HA -0.203 4.142 4.350 -0.008 0.000 0.194 26 E C 2.200 178.858 176.600 0.096 0.000 0.994 26 E CA 1.269 57.701 56.400 0.053 0.000 0.801 26 E CB -0.101 29.626 29.700 0.045 0.000 0.743 26 E HN 0.363 nan 8.360 nan 0.000 0.453 27 I N 0.493 121.159 120.570 0.159 0.000 2.142 27 I HA -0.303 3.862 4.170 -0.008 0.000 0.240 27 I C 2.508 178.827 176.117 0.336 0.000 1.078 27 I CA 0.827 62.268 61.300 0.234 0.000 1.343 27 I CB -0.274 37.887 38.000 0.268 0.000 1.046 27 I HN 0.259 nan 8.210 nan 0.000 0.405 28 M N 0.364 120.174 119.600 0.350 0.000 2.106 28 M HA -0.256 4.219 4.480 -0.008 0.000 0.259 28 M C 2.266 178.734 176.300 0.279 0.000 1.068 28 M CA 1.780 57.329 55.300 0.415 0.000 1.100 28 M CB -1.232 31.621 32.600 0.422 0.000 1.351 28 M HN 0.185 nan 8.290 nan 0.000 0.404 29 K N 0.341 120.730 120.400 -0.018 0.000 2.025 29 K HA -0.061 4.254 4.320 -0.008 0.000 0.207 29 K C 2.072 178.609 176.600 -0.106 0.000 1.049 29 K CA 0.907 56.932 56.287 -0.437 0.000 0.933 29 K CB -0.043 32.112 32.500 -0.575 0.000 0.714 29 K HN 0.221 nan 8.250 nan 0.000 0.438 30 L N -0.352 120.889 121.223 0.030 0.000 2.046 30 L HA -0.225 4.110 4.340 -0.008 0.000 0.208 30 L C 2.539 179.566 176.870 0.261 0.000 1.077 30 L CA 1.585 56.476 54.840 0.085 0.000 0.747 30 L CB -0.530 41.597 42.059 0.113 0.000 0.896 30 L HN 0.422 nan 8.230 nan 0.000 0.432 31 H N -1.605 117.650 119.070 0.308 0.000 2.353 31 H HA -0.221 4.330 4.556 -0.009 0.000 0.300 31 H C 2.412 178.044 175.328 0.507 0.000 1.090 31 H CA 1.668 58.006 56.048 0.484 0.000 1.327 31 H CB 0.255 30.431 29.762 0.690 0.000 1.383 31 H HN 0.368 nan 8.280 nan 0.000 0.508 32 H N 0.133 119.406 119.070 0.339 0.000 2.329 32 H HA -0.038 4.514 4.556 -0.007 0.000 0.306 32 H C 1.914 177.301 175.328 0.099 0.000 1.062 32 H CA 1.108 57.253 56.048 0.161 0.000 1.364 32 H CB 0.403 30.111 29.762 -0.090 0.000 1.409 32 H HN 0.481 nan 8.280 nan 0.000 0.519 33 Q N -0.227 119.544 119.800 -0.047 0.000 2.245 33 Q HA -0.043 4.292 4.340 -0.008 0.000 0.201 33 Q C 1.895 177.789 176.000 -0.178 0.000 0.955 33 Q CA 0.634 56.333 55.803 -0.174 0.000 0.870 33 Q CB 0.560 29.230 28.738 -0.114 0.000 0.945 33 Q HN 0.261 nan 8.270 nan 0.000 0.461 34 K N -0.578 119.727 120.400 -0.159 0.000 2.214 34 K HA 0.082 4.397 4.320 -0.008 0.000 0.210 34 K C 1.945 178.323 176.600 -0.370 0.000 1.036 34 K CA 0.638 56.757 56.287 -0.280 0.000 0.958 34 K CB -0.318 31.966 32.500 -0.360 0.000 0.973 34 K HN 0.217 nan 8.250 nan 0.000 0.466 35 H N 0.283 119.216 119.070 -0.230 0.000 2.270 35 H HA -0.110 4.443 4.556 -0.005 0.000 0.299 35 H C 2.220 177.149 175.328 -0.664 0.000 1.077 35 H CA 1.771 57.534 56.048 -0.475 0.000 1.294 35 H CB -0.371 29.125 29.762 -0.442 0.000 1.371 35 H HN 0.437 nan 8.280 nan 0.000 0.491 36 H N 0.516 119.433 119.070 -0.255 0.000 2.321 36 H HA -0.152 4.399 4.556 -0.010 0.000 0.300 36 H C 2.361 177.561 175.328 -0.214 0.000 1.087 36 H CA 1.071 57.005 56.048 -0.191 0.000 1.319 36 H CB 0.261 30.133 29.762 0.183 0.000 1.379 36 H HN 0.172 nan 8.280 nan 0.000 0.501 37 N N -0.341 118.255 118.700 -0.174 0.000 2.149 37 N HA -0.135 4.600 4.740 -0.008 0.000 0.188 37 N C 1.738 177.126 175.510 -0.202 0.000 1.019 37 N CA 1.990 54.900 53.050 -0.234 0.000 0.857 37 N CB -0.288 38.053 38.487 -0.242 0.000 0.997 37 N HN 0.258 nan 8.380 nan 0.000 0.426 38 T N -0.464 113.912 114.554 -0.296 0.000 2.788 38 T HA -0.119 4.226 4.350 -0.008 0.000 0.268 38 T C 1.164 175.772 174.700 -0.154 0.000 1.044 38 T CA 1.296 63.236 62.100 -0.267 0.000 1.139 38 T CB -0.409 68.248 68.868 -0.353 0.000 0.867 38 T HN 0.295 nan 8.240 nan 0.000 0.454 39 Y N 1.010 121.311 120.300 0.003 0.000 2.200 39 Y HA -0.013 4.533 4.550 -0.006 0.000 0.290 39 Y C 2.572 178.443 175.900 -0.048 0.000 1.137 39 Y CA -0.465 57.624 58.100 -0.017 0.000 1.163 39 Y CB -1.399 36.989 38.460 -0.120 0.000 0.988 39 Y HN 0.010 nan 8.280 nan 0.000 0.518 40 V N 0.528 120.457 119.914 0.026 0.000 2.255 40 V HA -0.335 3.780 4.120 -0.008 0.000 0.247 40 V C 2.215 178.309 176.094 0.000 0.000 1.051 40 V CA 2.184 64.405 62.300 -0.132 0.000 1.018 40 V CB -0.650 31.021 31.823 -0.254 0.000 0.641 40 V HN 0.354 nan 8.190 nan 0.000 0.445 41 K N 0.195 120.594 120.400 -0.002 0.000 2.057 41 K HA -0.106 4.209 4.320 -0.008 0.000 0.207 41 K C 2.252 178.908 176.600 0.093 0.000 1.049 41 K CA 1.460 57.767 56.287 0.032 0.000 0.931 41 K CB -0.668 31.829 32.500 -0.005 0.000 0.714 41 K HN 0.564 nan 8.250 nan 0.000 0.440 42 G N 1.028 109.902 108.800 0.123 0.000 2.408 42 G HA2 -0.237 3.718 3.960 -0.008 0.000 0.217 42 G HA3 -0.237 3.718 3.960 -0.008 0.000 0.217 42 G C 1.610 176.642 174.900 0.221 0.000 1.150 42 G CA 0.874 46.083 45.100 0.183 0.000 0.776 42 G HN 0.347 nan 8.290 nan 0.000 0.542 43 A N 1.325 124.275 122.820 0.216 0.000 1.898 43 A HA -0.070 4.245 4.320 -0.008 0.000 0.216 43 A C 2.283 180.121 177.584 0.423 0.000 1.181 43 A CA 1.823 54.044 52.037 0.307 0.000 0.620 43 A CB -0.424 18.673 19.000 0.162 0.000 0.819 43 A HN 0.329 nan 8.150 nan 0.000 0.442 44 N N 0.546 119.445 118.700 0.331 0.000 2.166 44 N HA -0.088 4.647 4.740 -0.008 0.000 0.186 44 N C 1.844 177.463 175.510 0.182 0.000 1.019 44 N CA 1.512 54.712 53.050 0.250 0.000 0.856 44 N CB -0.583 37.999 38.487 0.159 0.000 0.993 44 N HN 0.468 nan 8.380 nan 0.000 0.426 45 A N 0.887 123.805 122.820 0.164 0.000 1.933 45 A HA 0.037 4.352 4.320 -0.008 0.000 0.218 45 A C 2.348 180.020 177.584 0.146 0.000 1.175 45 A CA 1.843 53.958 52.037 0.130 0.000 0.628 45 A CB -0.737 18.331 19.000 0.113 0.000 0.814 45 A HN 0.312 nan 8.150 nan 0.000 0.444 46 A N -0.215 122.728 122.820 0.204 0.000 1.898 46 A HA -0.006 4.310 4.320 -0.008 0.000 0.216 46 A C 2.151 179.832 177.584 0.162 0.000 1.181 46 A CA 1.400 53.563 52.037 0.210 0.000 0.620 46 A CB -0.585 18.612 19.000 0.328 0.000 0.819 46 A HN 0.464 nan 8.150 nan 0.000 0.442 47 L N -0.778 120.560 121.223 0.192 0.000 2.083 47 L HA -0.214 4.122 4.340 -0.008 0.000 0.209 47 L C 2.656 179.565 176.870 0.064 0.000 1.083 47 L CA 1.836 56.736 54.840 0.100 0.000 0.752 47 L CB -0.516 41.621 42.059 0.131 0.000 0.899 47 L HN 0.609 nan 8.230 nan 0.000 0.433 48 E N 0.703 120.950 120.200 0.080 0.000 2.077 48 E HA -0.252 4.093 4.350 -0.008 0.000 0.193 48 E C 2.131 178.766 176.600 0.058 0.000 0.989 48 E CA 1.316 57.751 56.400 0.059 0.000 0.800 48 E CB 0.150 29.885 29.700 0.059 0.000 0.746 48 E HN 0.403 nan 8.360 nan 0.000 0.452 49 K N 0.167 120.608 120.400 0.067 0.000 2.057 49 K HA -0.116 4.199 4.320 -0.008 0.000 0.207 49 K C 2.196 178.839 176.600 0.070 0.000 1.049 49 K CA 1.467 57.794 56.287 0.067 0.000 0.931 49 K CB -0.129 32.411 32.500 0.066 0.000 0.714 49 K HN 0.220 nan 8.250 nan 0.000 0.440 50 I N 1.325 121.921 120.570 0.044 0.000 2.226 50 I HA -0.262 3.903 4.170 -0.008 0.000 0.245 50 I C 2.233 178.393 176.117 0.072 0.000 1.100 50 I CA 1.297 62.615 61.300 0.030 0.000 1.374 50 I CB -0.254 37.723 38.000 -0.037 0.000 1.057 50 I HN 0.221 nan 8.210 nan 0.000 0.413 51 E N 1.088 121.316 120.200 0.047 0.000 2.058 51 E HA -0.255 4.090 4.350 -0.008 0.000 0.194 51 E C 2.188 178.818 176.600 0.051 0.000 0.997 51 E CA 1.328 57.752 56.400 0.039 0.000 0.801 51 E CB -0.089 29.625 29.700 0.024 0.000 0.746 51 E HN 0.472 nan 8.360 nan 0.000 0.450 52 K N -0.213 120.223 120.400 0.060 0.000 2.097 52 K HA -0.199 4.116 4.320 -0.008 0.000 0.206 52 K C 2.157 178.795 176.600 0.064 0.000 1.049 52 K CA 1.370 57.689 56.287 0.052 0.000 0.933 52 K CB -0.263 32.268 32.500 0.052 0.000 0.717 52 K HN 0.205 nan 8.250 nan 0.000 0.442 53 H N 0.965 120.038 119.070 0.005 0.000 2.321 53 H HA -0.038 4.513 4.556 -0.008 0.000 0.300 53 H C 1.866 177.193 175.328 -0.001 0.000 1.087 53 H CA 1.549 57.599 56.048 0.003 0.000 1.319 53 H CB -0.062 29.702 29.762 0.004 0.000 1.379 53 H HN 0.018 nan 8.280 nan 0.000 0.501 54 L N 0.190 121.462 121.223 0.082 0.000 2.083 54 L HA -0.136 4.200 4.340 -0.008 0.000 0.209 54 L C 2.189 179.038 176.870 -0.035 0.000 1.083 54 L CA 1.410 56.262 54.840 0.020 0.000 0.752 54 L CB -0.216 41.875 42.059 0.053 0.000 0.899 54 L HN 0.271 nan 8.230 nan 0.000 0.433 55 K N -0.138 120.248 120.400 -0.023 0.000 2.486 55 K HA 0.061 4.376 4.320 -0.008 0.000 0.194 55 K C 1.239 177.809 176.600 -0.050 0.000 1.033 55 K CA 0.612 56.883 56.287 -0.028 0.000 1.004 55 K CB 0.042 32.536 32.500 -0.011 0.000 0.798 55 K HN 0.413 nan 8.250 nan 0.000 0.495 56 G N 1.729 110.474 108.800 -0.092 0.000 2.143 56 G HA2 -0.303 3.652 3.960 -0.008 0.000 0.248 56 G HA3 -0.303 3.652 3.960 -0.008 0.000 0.248 56 G C 0.479 175.339 174.900 -0.068 0.000 0.991 56 G CA 0.586 45.619 45.100 -0.110 0.000 0.689 56 G HN 0.451 nan 8.290 nan 0.000 0.522 57 E N -0.570 119.606 120.200 -0.041 0.000 2.170 57 E HA 0.249 4.594 4.350 -0.008 0.000 0.191 57 E C 1.591 178.188 176.600 -0.005 0.000 0.981 57 E CA 1.141 57.532 56.400 -0.016 0.000 0.830 57 E CB 0.191 29.890 29.700 -0.002 0.000 0.775 57 E HN 0.905 nan 8.360 nan 0.000 0.470 58 I N -3.035 117.536 120.570 0.002 0.000 3.174 58 I HA 0.389 4.554 4.170 -0.008 0.000 0.313 58 I C -1.133 175.010 176.117 0.044 0.000 1.155 58 I CA -1.185 60.134 61.300 0.031 0.000 0.977 58 I CB 2.029 40.064 38.000 0.059 0.000 1.248 58 I HN -0.316 nan 8.210 nan 0.000 0.453 59 Q N 3.472 123.327 119.800 0.091 0.000 2.333 59 Q HA 0.574 4.909 4.340 -0.008 0.000 0.268 59 Q C -0.885 175.247 176.000 0.220 0.000 1.007 59 Q CA -0.758 55.167 55.803 0.202 0.000 0.810 59 Q CB 2.960 31.763 28.738 0.108 0.000 1.264 59 Q HN 0.691 nan 8.270 nan 0.000 0.452 60 I N -1.402 119.347 120.570 0.299 0.000 2.664 60 I HA 0.435 4.600 4.170 -0.008 0.000 0.308 60 I C 0.046 176.161 176.117 -0.003 0.000 0.984 60 I CA -0.845 60.493 61.300 0.064 0.000 1.213 60 I CB 1.305 39.286 38.000 -0.032 0.000 1.379 60 I HN 0.363 nan 8.210 nan 0.000 0.501 61 D N 3.864 124.262 120.400 -0.003 0.000 2.359 61 D HA 0.110 4.745 4.640 -0.008 0.000 0.250 61 D C 0.951 177.224 176.300 -0.046 0.000 1.264 61 D CA -0.080 53.913 54.000 -0.011 0.000 0.911 61 D CB 1.407 42.212 40.800 0.009 0.000 1.056 61 D HN 0.477 nan 8.370 nan 0.000 0.499 62 V N 5.434 125.298 119.914 -0.084 0.000 2.343 62 V HA -0.231 3.884 4.120 -0.008 0.000 0.247 62 V C 2.641 178.712 176.094 -0.039 0.000 1.051 62 V CA 2.004 64.236 62.300 -0.114 0.000 1.036 62 V CB -0.557 31.186 31.823 -0.133 0.000 0.654 62 V HN 0.599 nan 8.190 nan 0.000 0.451 63 R N 0.397 120.889 120.500 -0.012 0.000 2.083 63 R HA -0.189 4.146 4.340 -0.008 0.000 0.237 63 R C 2.272 178.592 176.300 0.032 0.000 1.137 63 R CA 1.904 58.013 56.100 0.014 0.000 0.951 63 R CB -0.504 29.805 30.300 0.016 0.000 0.851 63 R HN 0.465 nan 8.270 nan 0.000 0.434 64 A N 0.236 123.071 122.820 0.026 0.000 1.877 64 A HA -0.086 4.229 4.320 -0.008 0.000 0.216 64 A C 2.285 179.906 177.584 0.062 0.000 1.186 64 A CA 1.633 53.694 52.037 0.039 0.000 0.620 64 A CB -0.535 18.483 19.000 0.030 0.000 0.822 64 A HN 0.243 nan 8.150 nan 0.000 0.443 65 V N -0.186 119.758 119.914 0.050 0.000 2.427 65 V HA -0.275 3.840 4.120 -0.008 0.000 0.248 65 V C 2.590 178.763 176.094 0.132 0.000 1.051 65 V CA 2.110 64.457 62.300 0.078 0.000 1.048 65 V CB -0.723 31.120 31.823 0.034 0.000 0.666 65 V HN 0.555 nan 8.190 nan 0.000 0.456 66 M N -0.861 118.801 119.600 0.103 0.000 2.229 66 M HA -0.128 4.347 4.480 -0.008 0.000 0.264 66 M C 2.428 178.861 176.300 0.221 0.000 1.063 66 M CA 1.628 57.028 55.300 0.167 0.000 1.114 66 M CB -0.385 32.271 32.600 0.094 0.000 1.387 66 M HN 0.176 nan 8.290 nan 0.000 0.420 67 R N 0.435 121.028 120.500 0.156 0.000 2.091 67 R HA -0.152 4.183 4.340 -0.008 0.000 0.238 67 R C 1.697 178.119 176.300 0.204 0.000 1.136 67 R CA 1.527 57.721 56.100 0.156 0.000 0.959 67 R CB -0.380 29.980 30.300 0.100 0.000 0.856 67 R HN 0.356 nan 8.270 nan 0.000 0.437 68 D N 0.047 120.568 120.400 0.202 0.000 2.097 68 D HA -0.188 4.447 4.640 -0.008 0.000 0.195 68 D C 1.563 178.046 176.300 0.304 0.000 0.989 68 D CA 1.049 55.193 54.000 0.241 0.000 0.827 68 D CB -0.341 40.579 40.800 0.200 0.000 0.966 68 D HN 0.133 nan 8.370 nan 0.000 0.456 69 F N 1.378 121.432 119.950 0.174 0.000 2.095 69 F HA -0.250 4.272 4.527 -0.009 0.000 0.298 69 F C 2.558 178.479 175.800 0.201 0.000 1.104 69 F CA 1.830 59.937 58.000 0.179 0.000 1.232 69 F CB -0.270 38.805 39.000 0.125 0.000 0.987 69 F HN -0.112 nan 8.300 nan 0.000 0.475 70 S N 0.091 115.849 115.700 0.097 0.000 2.359 70 S HA -0.315 4.150 4.470 -0.008 0.000 0.223 70 S C 2.092 176.714 174.600 0.037 0.000 1.039 70 S CA 1.766 59.977 58.200 0.017 0.000 1.042 70 S CB -1.122 62.173 63.200 0.158 0.000 0.915 70 S HN 0.530 nan 8.310 nan 0.000 0.439 71 F N 2.758 122.728 119.950 0.034 0.000 2.102 71 F HA -0.038 4.484 4.527 -0.008 0.000 0.298 71 F C 2.249 178.080 175.800 0.052 0.000 1.105 71 F CA 2.023 60.079 58.000 0.093 0.000 1.239 71 F CB -0.546 38.542 39.000 0.148 0.000 0.991 71 F HN 0.279 nan 8.300 nan 0.000 0.474 72 N N -0.823 117.917 118.700 0.067 0.000 2.207 72 N HA -0.199 4.537 4.740 -0.008 0.000 0.182 72 N C 1.859 177.228 175.510 -0.234 0.000 1.020 72 N CA 1.290 54.320 53.050 -0.033 0.000 0.858 72 N CB -0.818 37.801 38.487 0.219 0.000 0.991 72 N HN 0.433 nan 8.380 nan 0.000 0.427 73 Y N 2.176 122.182 120.300 -0.490 0.000 2.128 73 Y HA -0.209 4.336 4.550 -0.009 0.000 0.284 73 Y C 2.417 178.022 175.900 -0.492 0.000 1.154 73 Y CA 1.922 59.636 58.100 -0.642 0.000 1.149 73 Y CB -0.402 37.377 38.460 -1.134 0.000 0.976 73 Y HN 0.053 nan 8.280 nan 0.000 0.505 74 A N 0.204 122.815 122.820 -0.348 0.000 1.908 74 A HA -0.132 4.183 4.320 -0.008 0.000 0.218 74 A C 2.487 179.641 177.584 -0.716 0.000 1.181 74 A CA 1.813 53.606 52.037 -0.406 0.000 0.627 74 A CB -1.778 17.105 19.000 -0.196 0.000 0.818 74 A HN 0.623 nan 8.150 nan 0.000 0.445 75 G N -1.132 107.071 108.800 -0.996 0.000 2.440 75 G HA2 -0.335 3.620 3.960 -0.008 0.000 0.218 75 G HA3 -0.335 3.620 3.960 -0.008 0.000 0.218 75 G C 1.534 176.003 174.900 -0.719 0.000 1.154 75 G CA 1.585 45.708 45.100 -1.629 0.000 0.767 75 G HN 0.735 nan 8.290 nan 0.000 0.552 76 H N 0.547 119.276 119.070 -0.569 0.000 2.293 76 H HA 0.047 4.599 4.556 -0.007 0.000 0.300 76 H C 2.343 177.421 175.328 -0.417 0.000 1.082 76 H CA 1.633 57.495 56.048 -0.311 0.000 1.308 76 H CB -0.455 29.110 29.762 -0.328 0.000 1.375 76 H HN 0.284 nan 8.280 nan 0.000 0.495 77 I N -0.549 119.513 120.570 -0.847 0.000 2.315 77 I HA -0.252 3.913 4.170 -0.008 0.000 0.248 77 I C 1.630 177.367 176.117 -0.634 0.000 1.117 77 I CA 1.042 61.874 61.300 -0.779 0.000 1.404 77 I CB -0.039 37.513 38.000 -0.746 0.000 1.071 77 I HN 0.283 nan 8.210 nan 0.000 0.419 78 M N -0.265 118.872 119.600 -0.772 0.000 2.117 78 M HA -0.226 4.249 4.480 -0.008 0.000 0.262 78 M C 2.237 177.984 176.300 -0.921 0.000 1.065 78 M CA 1.900 56.566 55.300 -1.058 0.000 1.114 78 M CB -1.812 29.732 32.600 -1.760 0.000 1.361 78 M HN 0.327 nan 8.290 nan 0.000 0.408 79 H N -0.414 118.203 119.070 -0.755 0.000 2.423 79 H HA -0.028 4.524 4.556 -0.007 0.000 0.297 79 H C 2.097 177.009 175.328 -0.694 0.000 1.075 79 H CA 1.877 57.449 56.048 -0.793 0.000 1.342 79 H CB -0.497 28.626 29.762 -1.065 0.000 1.395 79 H HN 0.310 nan 8.280 nan 0.000 0.530 80 T N 0.379 114.765 114.554 -0.282 0.000 2.759 80 T HA -0.128 4.217 4.350 -0.008 0.000 0.269 80 T C 2.020 176.679 174.700 -0.067 0.000 1.042 80 T CA 1.413 63.501 62.100 -0.020 0.000 1.140 80 T CB -0.190 68.587 68.868 -0.152 0.000 0.864 80 T HN 0.276 nan 8.240 nan 0.000 0.455 81 I N -0.149 120.311 120.570 -0.182 0.000 2.333 81 I HA -0.012 4.153 4.170 -0.008 0.000 0.246 81 I C 2.052 178.151 176.117 -0.030 0.000 1.106 81 I CA 0.696 61.934 61.300 -0.103 0.000 1.411 81 I CB -0.337 37.576 38.000 -0.146 0.000 1.082 81 I HN 0.116 nan 8.210 nan 0.000 0.420 82 F N 1.425 121.193 119.950 -0.303 0.000 2.091 82 F HA -0.244 4.278 4.527 -0.008 0.000 0.299 82 F C 2.028 177.804 175.800 -0.040 0.000 1.103 82 F CA 1.463 59.330 58.000 -0.221 0.000 1.228 82 F CB -0.641 38.104 39.000 -0.425 0.000 0.984 82 F HN 0.038 nan 8.300 nan 0.000 0.477 83 W N 1.393 122.725 121.300 0.055 0.000 2.353 83 W HA -0.130 4.523 4.660 -0.011 0.000 0.319 83 W C -0.208 176.309 176.519 -0.005 0.000 1.207 83 W CA 0.899 58.223 57.345 -0.036 0.000 1.291 83 W CB -2.310 27.131 29.460 -0.032 0.000 1.159 83 W HN 0.010 nan 8.180 nan 0.000 0.478 84 P HA -0.117 nan 4.420 nan 0.000 0.226 84 P C 0.346 177.684 177.300 0.063 0.000 1.153 84 P CA 1.416 64.588 63.100 0.121 0.000 0.777 84 P CB -0.315 31.430 31.700 0.074 0.000 0.794 85 N N -0.939 117.776 118.700 0.026 0.000 2.519 85 N HA -0.008 4.727 4.740 -0.008 0.000 0.186 85 N C 0.834 176.258 175.510 -0.142 0.000 1.062 85 N CA 0.431 53.455 53.050 -0.043 0.000 0.910 85 N CB -0.172 38.340 38.487 0.042 0.000 0.958 85 N HN 0.250 nan 8.380 nan 0.000 0.445 86 M N -0.200 119.355 119.600 -0.074 0.000 2.724 86 M HA 0.624 5.099 4.480 -0.008 0.000 0.310 86 M C -0.906 175.357 176.300 -0.061 0.000 1.217 86 M CA -0.702 54.503 55.300 -0.159 0.000 0.894 86 M CB 2.456 34.953 32.600 -0.172 0.000 1.719 86 M HN -0.187 nan 8.290 nan 0.000 0.479 87 A N 1.087 123.773 122.820 -0.222 0.000 2.612 87 A HA 0.840 5.155 4.320 -0.008 0.000 0.293 87 A C -2.966 174.451 177.584 -0.278 0.000 1.075 87 A CA -1.499 50.419 52.037 -0.199 0.000 0.680 87 A CB 1.148 20.103 19.000 -0.075 0.000 1.279 87 A HN 0.430 nan 8.150 nan 0.000 0.411 88 P HA 0.206 nan 4.420 nan 0.000 0.265 88 P C -2.525 174.730 177.300 -0.075 0.000 1.187 88 P CA -0.391 62.614 63.100 -0.157 0.000 0.766 88 P CB -0.365 31.281 31.700 -0.090 0.000 0.820 89 P HA 0.001 nan 4.420 nan 0.000 0.261 89 P C 1.008 178.316 177.300 0.014 0.000 1.183 89 P CA 1.293 64.406 63.100 0.022 0.000 0.761 89 P CB 0.061 31.862 31.700 0.169 0.000 0.785 90 G N 3.409 112.207 108.800 -0.002 0.000 2.698 90 G HA2 -0.235 3.720 3.960 -0.008 0.000 0.200 90 G HA3 -0.235 3.720 3.960 -0.008 0.000 0.200 90 G C 1.196 176.094 174.900 -0.005 0.000 2.083 90 G CA 0.276 45.377 45.100 0.003 0.000 1.629 90 G HN 0.554 nan 8.290 nan 0.000 0.565 91 K N 1.638 122.032 120.400 -0.011 0.000 2.057 91 K HA 0.166 4.481 4.320 -0.008 0.000 0.207 91 K C 1.484 178.067 176.600 -0.029 0.000 1.049 91 K CA 1.411 57.692 56.287 -0.010 0.000 0.931 91 K CB -0.586 31.909 32.500 -0.007 0.000 0.714 91 K HN 0.627 nan 8.250 nan 0.000 0.440 92 G N -0.176 108.582 108.800 -0.069 0.000 2.448 92 G HA2 0.481 4.436 3.960 -0.008 0.000 0.285 92 G HA3 0.481 4.436 3.960 -0.008 0.000 0.285 92 G C -0.184 174.651 174.900 -0.108 0.000 1.176 92 G CA -0.027 44.992 45.100 -0.135 0.000 0.852 92 G HN 0.577 nan 8.290 nan 0.000 0.530 93 G N -0.701 108.021 108.800 -0.130 0.000 2.610 93 G HA2 0.530 4.485 3.960 -0.008 0.000 0.304 93 G HA3 0.530 4.485 3.960 -0.008 0.000 0.304 93 G C 0.725 175.703 174.900 0.130 0.000 1.309 93 G CA 0.425 45.499 45.100 -0.044 0.000 0.906 93 G HN 2.845 nan 8.290 nan 0.000 0.521 94 G N -2.141 106.719 108.800 0.101 0.000 2.593 94 G HA2 0.340 4.295 3.960 -0.008 0.000 0.237 94 G HA3 0.340 4.295 3.960 -0.008 0.000 0.237 94 G C 0.079 174.935 174.900 -0.073 0.000 1.312 94 G CA 0.768 45.883 45.100 0.025 0.000 0.896 94 G HN 2.199 nan 8.290 nan 0.000 0.574 95 T N 3.630 117.966 114.554 -0.364 0.000 2.807 95 T HA 0.683 5.028 4.350 -0.008 0.000 0.279 95 T C -2.036 172.109 174.700 -0.926 0.000 0.993 95 T CA -0.276 61.281 62.100 -0.905 0.000 0.970 95 T CB 2.092 70.492 68.868 -0.781 0.000 0.950 95 T HN 0.707 nan 8.240 nan 0.000 0.441 96 P HA 0.441 nan 4.420 nan 0.000 0.274 96 P C 0.028 176.996 177.300 -0.553 0.000 1.231 96 P CA -0.221 62.250 63.100 -1.049 0.000 0.790 96 P CB 0.908 31.749 31.700 -1.431 0.000 0.951 97 G N -0.885 107.724 108.800 -0.318 0.000 3.119 97 G HA2 0.611 4.566 3.960 -0.008 0.000 0.206 97 G HA3 0.611 4.566 3.960 -0.008 0.000 0.206 97 G C 0.202 175.019 174.900 -0.138 0.000 1.313 97 G CA -0.232 44.747 45.100 -0.202 0.000 1.010 97 G HN 0.780 nan 8.290 nan 0.000 0.578 98 G N -0.331 108.416 108.800 -0.090 0.000 2.582 98 G HA2 -0.301 3.654 3.960 -0.008 0.000 0.288 98 G HA3 -0.301 3.654 3.960 -0.008 0.000 0.288 98 G C 1.281 176.153 174.900 -0.048 0.000 1.247 98 G CA 0.751 45.818 45.100 -0.055 0.000 0.972 98 G HN 0.683 nan 8.290 nan 0.000 0.557 99 R N -0.387 120.097 120.500 -0.026 0.000 2.115 99 R HA 0.015 4.350 4.340 -0.008 0.000 0.230 99 R C 2.814 179.111 176.300 -0.005 0.000 1.111 99 R CA 1.569 57.664 56.100 -0.009 0.000 0.976 99 R CB -0.791 29.510 30.300 0.001 0.000 0.870 99 R HN 0.379 nan 8.270 nan 0.000 0.445 100 V N 1.205 121.110 119.914 -0.015 0.000 2.307 100 V HA -0.215 3.900 4.120 -0.008 0.000 0.245 100 V C 2.574 178.611 176.094 -0.095 0.000 1.045 100 V CA 1.907 64.194 62.300 -0.022 0.000 1.024 100 V CB -0.800 31.030 31.823 0.012 0.000 0.651 100 V HN 0.319 nan 8.190 nan 0.000 0.449 101 A N 0.107 122.840 122.820 -0.146 0.000 1.933 101 A HA -0.301 4.014 4.320 -0.008 0.000 0.218 101 A C 2.032 179.573 177.584 -0.072 0.000 1.175 101 A CA 2.211 54.156 52.037 -0.153 0.000 0.628 101 A CB -0.698 18.191 19.000 -0.186 0.000 0.814 101 A HN 0.613 nan 8.150 nan 0.000 0.444 102 D N -0.135 120.235 120.400 -0.050 0.000 2.097 102 D HA -0.129 4.506 4.640 -0.008 0.000 0.195 102 D C 1.828 178.122 176.300 -0.010 0.000 0.989 102 D CA 1.366 55.351 54.000 -0.024 0.000 0.827 102 D CB -0.211 40.579 40.800 -0.016 0.000 0.966 102 D HN 0.397 nan 8.370 nan 0.000 0.456 103 L N 0.108 121.333 121.223 0.003 0.000 2.141 103 L HA -0.075 4.261 4.340 -0.008 0.000 0.209 103 L C 2.552 179.425 176.870 0.004 0.000 1.094 103 L CA 0.515 55.361 54.840 0.010 0.000 0.763 103 L CB -0.328 41.769 42.059 0.062 0.000 0.908 103 L HN 0.197 nan 8.230 nan 0.000 0.437 104 I N -0.087 120.505 120.570 0.038 0.000 2.286 104 I HA -0.280 3.885 4.170 -0.008 0.000 0.248 104 I C 2.593 178.795 176.117 0.142 0.000 1.115 104 I CA 1.076 62.465 61.300 0.148 0.000 1.392 104 I CB -0.083 37.909 38.000 -0.012 0.000 1.065 104 I HN 0.271 nan 8.210 nan 0.000 0.418 105 E N 1.623 121.855 120.200 0.054 0.000 2.051 105 E HA -0.225 4.120 4.350 -0.008 0.000 0.192 105 E C 2.069 178.674 176.600 0.010 0.000 0.991 105 E CA 1.712 58.137 56.400 0.041 0.000 0.799 105 E CB -0.003 29.704 29.700 0.012 0.000 0.748 105 E HN 0.283 nan 8.360 nan 0.000 0.449 106 K N -0.518 119.865 120.400 -0.028 0.000 2.025 106 K HA -0.130 4.185 4.320 -0.008 0.000 0.207 106 K C 2.411 178.931 176.600 -0.134 0.000 1.049 106 K CA 1.525 57.774 56.287 -0.063 0.000 0.933 106 K CB -0.089 32.377 32.500 -0.058 0.000 0.714 106 K HN 0.056 nan 8.250 nan 0.000 0.438 107 Q N -0.768 118.875 119.800 -0.262 0.000 2.137 107 Q HA 0.015 4.350 4.340 -0.008 0.000 0.198 107 Q C 1.005 176.633 176.000 -0.620 0.000 0.960 107 Q CA 1.315 56.769 55.803 -0.583 0.000 0.847 107 Q CB 0.305 28.432 28.738 -1.018 0.000 0.915 107 Q HN 0.231 nan 8.270 nan 0.000 0.448 108 F N -2.457 117.538 119.950 0.076 0.000 2.728 108 F HA 0.404 4.927 4.527 -0.008 0.000 0.314 108 F C 1.106 176.948 175.800 0.070 0.000 1.094 108 F CA 0.204 58.264 58.000 0.100 0.000 1.217 108 F CB 0.831 39.946 39.000 0.193 0.000 1.056 108 F HN 0.027 nan 8.300 nan 0.000 0.577 109 G N 0.589 109.487 108.800 0.163 0.000 2.160 109 G HA2 0.217 4.172 3.960 -0.008 0.000 0.244 109 G HA3 0.217 4.172 3.960 -0.008 0.000 0.244 109 G C 0.555 175.526 174.900 0.118 0.000 1.022 109 G CA 0.219 45.385 45.100 0.109 0.000 0.741 109 G HN 1.211 nan 8.290 nan 0.000 0.508 110 G N -2.537 106.356 108.800 0.154 0.000 2.497 110 G HA2 0.265 4.220 3.960 -0.008 0.000 0.686 110 G HA3 0.265 4.220 3.960 -0.008 0.000 0.686 110 G C 0.244 175.259 174.900 0.192 0.000 1.288 110 G CA 0.051 45.235 45.100 0.140 0.000 0.899 110 G HN 1.382 nan 8.290 nan 0.000 0.608 111 F N 0.720 120.683 119.950 0.022 0.000 2.134 111 F HA 0.035 4.557 4.527 -0.008 0.000 0.299 111 F C 2.545 178.375 175.800 0.050 0.000 1.097 111 F CA 2.535 60.553 58.000 0.030 0.000 1.264 111 F CB 0.131 39.072 39.000 -0.097 0.000 1.001 111 F HN 0.494 nan 8.300 nan 0.000 0.479 112 E N 0.712 120.887 120.200 -0.042 0.000 2.077 112 E HA -0.196 4.149 4.350 -0.008 0.000 0.193 112 E C 2.194 178.676 176.600 -0.196 0.000 0.989 112 E CA 1.287 57.584 56.400 -0.170 0.000 0.800 112 E CB -0.389 29.283 29.700 -0.048 0.000 0.746 112 E HN 0.478 nan 8.360 nan 0.000 0.452 113 K N -0.049 120.310 120.400 -0.068 0.000 2.057 113 K HA -0.114 4.201 4.320 -0.008 0.000 0.206 113 K C 2.128 178.680 176.600 -0.081 0.000 1.050 113 K CA 1.086 57.353 56.287 -0.033 0.000 0.935 113 K CB -0.346 32.195 32.500 0.067 0.000 0.715 113 K HN 0.073 nan 8.250 nan 0.000 0.439 114 F N 2.577 122.401 119.950 -0.210 0.000 2.095 114 F HA -0.236 4.286 4.527 -0.008 0.000 0.298 114 F C 2.215 177.791 175.800 -0.374 0.000 1.104 114 F CA 1.655 59.426 58.000 -0.381 0.000 1.232 114 F CB -0.163 38.642 39.000 -0.325 0.000 0.987 114 F HN -0.171 nan 8.300 nan 0.000 0.475 115 K N 0.422 120.293 120.400 -0.880 0.000 2.057 115 K HA -0.157 4.159 4.320 -0.008 0.000 0.207 115 K C 2.267 178.538 176.600 -0.548 0.000 1.049 115 K CA 1.272 56.913 56.287 -1.077 0.000 0.931 115 K CB -0.530 31.147 32.500 -1.373 0.000 0.714 115 K HN 0.374 nan 8.250 nan 0.000 0.440 116 A N 1.202 123.787 122.820 -0.391 0.000 1.902 116 A HA -0.163 4.152 4.320 -0.008 0.000 0.217 116 A C 2.034 179.517 177.584 -0.167 0.000 1.181 116 A CA 1.379 53.287 52.037 -0.214 0.000 0.623 116 A CB -0.587 18.320 19.000 -0.156 0.000 0.818 116 A HN 0.384 nan 8.150 nan 0.000 0.443 117 L N -1.827 119.270 121.223 -0.211 0.000 2.044 117 L HA 0.009 4.344 4.340 -0.008 0.000 0.205 117 L C 2.189 178.956 176.870 -0.172 0.000 1.075 117 L CA 2.009 56.748 54.840 -0.168 0.000 0.747 117 L CB -0.818 41.147 42.059 -0.157 0.000 0.903 117 L HN 0.421 nan 8.230 nan 0.000 0.435 118 F N -0.364 119.330 119.950 -0.427 0.000 2.102 118 F HA -0.228 4.294 4.527 -0.008 0.000 0.298 118 F C 2.507 178.246 175.800 -0.100 0.000 1.105 118 F CA 1.866 59.688 58.000 -0.298 0.000 1.239 118 F CB -0.304 38.416 39.000 -0.467 0.000 0.991 118 F HN 0.080 nan 8.300 nan 0.000 0.474 119 S N 0.288 116.108 115.700 0.199 0.000 2.368 119 S HA -0.200 4.265 4.470 -0.008 0.000 0.225 119 S C 2.279 176.845 174.600 -0.056 0.000 1.030 119 S CA 1.062 59.359 58.200 0.162 0.000 0.999 119 S CB -0.829 62.510 63.200 0.233 0.000 0.844 119 S HN 0.529 nan 8.310 nan 0.000 0.459 120 A N 1.608 124.376 122.820 -0.086 0.000 1.902 120 A HA 0.087 4.402 4.320 -0.008 0.000 0.217 120 A C 2.372 179.864 177.584 -0.154 0.000 1.181 120 A CA 1.748 53.721 52.037 -0.106 0.000 0.623 120 A CB -1.150 17.797 19.000 -0.087 0.000 0.818 120 A HN 0.517 nan 8.150 nan 0.000 0.443 121 A N -0.112 122.581 122.820 -0.212 0.000 1.883 121 A HA 0.107 4.422 4.320 -0.008 0.000 0.217 121 A C 2.522 179.920 177.584 -0.310 0.000 1.186 121 A CA 2.338 54.220 52.037 -0.259 0.000 0.624 121 A CB -1.059 17.745 19.000 -0.326 0.000 0.822 121 A HN 1.069 nan 8.150 nan 0.000 0.444 122 A N -0.332 122.239 122.820 -0.415 0.000 1.873 122 A HA -0.137 4.178 4.320 -0.008 0.000 0.215 122 A C 2.111 179.535 177.584 -0.266 0.000 1.186 122 A CA 1.766 53.562 52.037 -0.402 0.000 0.616 122 A CB -0.442 18.256 19.000 -0.503 0.000 0.823 122 A HN 0.532 nan 8.150 nan 0.000 0.442 123 K N -0.506 119.768 120.400 -0.211 0.000 2.147 123 K HA -0.094 4.221 4.320 -0.008 0.000 0.205 123 K C 1.516 178.032 176.600 -0.140 0.000 1.049 123 K CA 1.642 57.830 56.287 -0.164 0.000 0.936 123 K CB -0.244 32.182 32.500 -0.122 0.000 0.722 123 K HN 0.689 nan 8.250 nan 0.000 0.446 124 T N -1.654 112.818 114.554 -0.137 0.000 3.186 124 T HA 0.181 4.526 4.350 -0.008 0.000 0.257 124 T C 0.378 175.008 174.700 -0.117 0.000 1.029 124 T CA -0.551 61.482 62.100 -0.111 0.000 0.916 124 T CB -0.128 68.684 68.868 -0.093 0.000 1.041 124 T HN -0.248 nan 8.240 nan 0.000 0.562 125 V N 2.347 122.177 119.914 -0.141 0.000 2.557 125 V HA 0.087 4.202 4.120 -0.008 0.000 0.301 125 V C 0.708 176.722 176.094 -0.133 0.000 1.026 125 V CA -0.098 62.117 62.300 -0.141 0.000 1.137 125 V CB 0.358 32.078 31.823 -0.171 0.000 0.917 125 V HN 0.593 nan 8.190 nan 0.000 0.484 126 E N 4.174 124.302 120.200 -0.121 0.000 2.180 126 E HA 0.479 4.824 4.350 -0.008 0.000 0.283 126 E C 0.779 177.286 176.600 -0.154 0.000 1.061 126 E CA 0.682 57.013 56.400 -0.116 0.000 0.861 126 E CB 0.512 30.157 29.700 -0.091 0.000 1.056 126 E HN 0.973 nan 8.360 nan 0.000 0.407 127 G N 2.315 111.016 108.800 -0.166 0.000 2.525 127 G HA2 -0.280 3.675 3.960 -0.008 0.000 0.248 127 G HA3 -0.280 3.675 3.960 -0.008 0.000 0.248 127 G C -0.108 174.590 174.900 -0.336 0.000 1.238 127 G CA -0.253 44.706 45.100 -0.235 0.000 0.926 127 G HN 1.048 nan 8.290 nan 0.000 0.574 128 V N -1.082 118.500 119.914 -0.554 0.000 2.716 128 V HA 0.992 5.107 4.120 -0.008 0.000 0.304 128 V C 0.996 176.601 176.094 -0.816 0.000 1.053 128 V CA 0.926 62.690 62.300 -0.894 0.000 0.984 128 V CB 0.864 31.682 31.823 -1.674 0.000 1.021 128 V HN 2.843 nan 8.190 nan 0.000 0.467 129 G N 1.862 110.238 108.800 -0.707 0.000 2.452 129 G HA2 0.380 4.335 3.960 -0.008 0.000 0.224 129 G HA3 0.380 4.335 3.960 -0.008 0.000 0.224 129 G C -2.316 172.368 174.900 -0.360 0.000 1.208 129 G CA -0.484 44.461 45.100 -0.258 0.000 0.946 129 G HN 0.901 nan 8.290 nan 0.000 0.481 130 W N -0.256 120.987 121.300 -0.094 0.000 3.127 130 W HA 0.637 5.292 4.660 -0.009 0.000 0.330 130 W C 0.247 176.624 176.519 -0.236 0.000 1.187 130 W CA -0.218 57.029 57.345 -0.165 0.000 1.198 130 W CB 2.112 31.487 29.460 -0.142 0.000 1.408 130 W HN 0.910 nan 8.180 nan 0.000 0.529 131 G N 0.978 109.698 108.800 -0.133 0.000 2.356 131 G HA2 0.597 4.553 3.960 -0.008 0.000 0.298 131 G HA3 0.597 4.553 3.960 -0.008 0.000 0.298 131 G C -1.630 173.177 174.900 -0.154 0.000 1.145 131 G CA -0.504 44.364 45.100 -0.387 0.000 0.850 131 G HN 0.316 nan 8.290 nan 0.000 0.487 132 V N 3.159 123.035 119.914 -0.064 0.000 2.577 132 V HA 0.361 4.476 4.120 -0.008 0.000 0.303 132 V C -0.646 175.670 176.094 0.369 0.000 1.042 132 V CA -0.802 61.612 62.300 0.190 0.000 0.872 132 V CB 1.645 33.520 31.823 0.086 0.000 0.998 132 V HN 0.715 nan 8.190 nan 0.000 0.423 133 L N 5.076 126.635 121.223 0.560 0.000 2.272 133 L HA 0.921 5.256 4.340 -0.008 0.000 0.289 133 L C 0.117 177.191 176.870 0.339 0.000 1.032 133 L CA 0.195 55.342 54.840 0.511 0.000 0.810 133 L CB 0.951 43.350 42.059 0.568 0.000 1.205 133 L HN 0.814 nan 8.230 nan 0.000 0.422 134 A N 4.453 127.453 122.820 0.301 0.000 2.423 134 A HA 0.666 4.981 4.320 -0.008 0.000 0.304 134 A C -1.460 176.288 177.584 0.274 0.000 1.104 134 A CA -0.547 51.635 52.037 0.242 0.000 0.757 134 A CB 0.936 20.035 19.000 0.164 0.000 1.313 134 A HN 0.637 nan 8.150 nan 0.000 0.423 135 F N 1.512 121.528 119.950 0.111 0.000 2.410 135 F HA 0.479 5.001 4.527 -0.009 0.000 0.349 135 F C -0.148 175.692 175.800 0.067 0.000 1.117 135 F CA -0.448 57.606 58.000 0.091 0.000 1.104 135 F CB 1.111 40.160 39.000 0.083 0.000 1.122 135 F HN 0.562 nan 8.300 nan 0.000 0.483 136 D N 8.699 128.813 120.400 -0.476 0.000 2.347 136 D HA 0.263 4.899 4.640 -0.008 0.000 0.235 136 D C -1.815 174.221 176.300 -0.440 0.000 1.149 136 D CA -2.682 51.119 54.000 -0.332 0.000 0.850 136 D CB 1.609 42.256 40.800 -0.255 0.000 1.061 136 D HN 0.259 nan 8.370 nan 0.000 0.487 137 P HA -0.090 nan 4.420 nan 0.000 0.223 137 P C 1.486 178.783 177.300 -0.005 0.000 1.151 137 P CA 0.624 63.760 63.100 0.060 0.000 0.787 137 P CB 0.435 32.283 31.700 0.246 0.000 0.788 138 L N -0.340 120.831 121.223 -0.087 0.000 2.240 138 L HA -0.003 4.333 4.340 -0.008 0.000 0.211 138 L C 2.162 178.988 176.870 -0.073 0.000 1.106 138 L CA 1.961 56.765 54.840 -0.060 0.000 0.793 138 L CB -0.999 41.013 42.059 -0.080 0.000 0.927 138 L HN 0.152 nan 8.230 nan 0.000 0.446 139 T N -6.071 108.400 114.554 -0.139 0.000 3.016 139 T HA 0.141 4.486 4.350 -0.008 0.000 0.271 139 T C 0.565 175.159 174.700 -0.178 0.000 0.968 139 T CA -0.316 61.704 62.100 -0.133 0.000 0.891 139 T CB 0.345 69.131 68.868 -0.135 0.000 1.149 139 T HN 0.230 nan 8.240 nan 0.000 0.524 140 E N 1.259 121.263 120.200 -0.326 0.000 2.389 140 E HA -0.170 4.175 4.350 -0.008 0.000 0.243 140 E C -0.607 175.737 176.600 -0.427 0.000 1.154 140 E CA 0.633 56.756 56.400 -0.461 0.000 0.723 140 E CB -1.350 28.390 29.700 0.066 0.000 1.261 140 E HN 0.758 nan 8.360 nan 0.000 0.390 141 E N -0.254 119.636 120.200 -0.516 0.000 2.359 141 E HA 0.532 4.877 4.350 -0.008 0.000 0.266 141 E C -0.039 176.415 176.600 -0.244 0.000 0.920 141 E CA -0.958 55.278 56.400 -0.273 0.000 0.788 141 E CB 1.554 31.139 29.700 -0.193 0.000 1.279 141 E HN 0.030 nan 8.360 nan 0.000 0.438 142 L N 1.923 123.112 121.223 -0.056 0.000 2.417 142 L HA 0.387 4.722 4.340 -0.008 0.000 0.268 142 L C 0.181 177.134 176.870 0.139 0.000 1.158 142 L CA -0.293 54.620 54.840 0.122 0.000 0.819 142 L CB 0.177 42.412 42.059 0.294 0.000 1.112 142 L HN 0.262 nan 8.230 nan 0.000 0.458 143 R N 3.336 123.989 120.500 0.255 0.000 2.673 143 R HA 0.600 4.935 4.340 -0.008 0.000 0.281 143 R C -1.090 175.422 176.300 0.353 0.000 0.991 143 R CA -0.699 55.562 56.100 0.268 0.000 0.896 143 R CB 2.202 32.573 30.300 0.119 0.000 1.201 143 R HN 0.510 nan 8.270 nan 0.000 0.457 144 I N 4.314 125.099 120.570 0.359 0.000 2.412 144 I HA 0.523 4.688 4.170 -0.008 0.000 0.296 144 I C 0.235 176.429 176.117 0.128 0.000 0.987 144 I CA -0.781 60.676 61.300 0.261 0.000 1.180 144 I CB 1.419 39.548 38.000 0.215 0.000 1.340 144 I HN 0.441 nan 8.210 nan 0.000 0.455 145 L N 2.864 124.128 121.223 0.069 0.000 2.502 145 L HA 0.635 4.970 4.340 -0.008 0.000 0.253 145 L C -1.446 175.401 176.870 -0.038 0.000 1.070 145 L CA -0.997 53.851 54.840 0.014 0.000 0.871 145 L CB 1.954 44.031 42.059 0.029 0.000 1.487 145 L HN 0.470 nan 8.230 nan 0.000 0.408 146 Q N 0.534 120.309 119.800 -0.042 0.000 2.226 146 Q HA 0.738 5.073 4.340 -0.008 0.000 0.256 146 Q C -1.330 174.672 176.000 0.003 0.000 0.962 146 Q CA -1.007 54.767 55.803 -0.047 0.000 0.887 146 Q CB 2.986 31.683 28.738 -0.070 0.000 1.282 146 Q HN 0.510 nan 8.270 nan 0.000 0.449 147 V N 1.755 121.701 119.914 0.053 0.000 2.540 147 V HA 0.270 4.385 4.120 -0.008 0.000 0.302 147 V C -0.556 175.611 176.094 0.121 0.000 1.035 147 V CA -0.747 61.611 62.300 0.097 0.000 0.873 147 V CB 1.846 33.740 31.823 0.119 0.000 0.992 147 V HN 0.725 nan 8.190 nan 0.000 0.428 148 E N 3.248 123.486 120.200 0.063 0.000 2.242 148 E HA 0.519 4.865 4.350 -0.008 0.000 0.275 148 E C -0.060 176.579 176.600 0.065 0.000 1.002 148 E CA -0.567 55.834 56.400 0.001 0.000 0.841 148 E CB 1.553 31.223 29.700 -0.050 0.000 1.109 148 E HN 0.596 nan 8.360 nan 0.000 0.394 149 K N 0.188 120.559 120.400 -0.047 0.000 1.779 149 K HA -0.349 3.966 4.320 -0.008 0.000 0.128 149 K C 0.831 177.654 176.600 0.373 0.000 1.288 149 K CA 2.013 58.372 56.287 0.119 0.000 0.398 149 K CB -0.697 31.956 32.500 0.255 0.000 0.609 149 K HN 0.714 nan 8.250 nan 0.000 0.874 150 H N 0.306 119.649 119.070 0.454 0.000 2.827 150 H HA 0.142 4.692 4.556 -0.010 0.000 0.269 150 H C 0.393 175.727 175.328 0.009 0.000 1.031 150 H CA 0.344 56.485 56.048 0.154 0.000 1.202 150 H CB 0.290 29.885 29.762 -0.280 0.000 1.511 150 H HN 0.465 nan 8.280 nan 0.000 0.517 151 N N 0.159 118.973 118.700 0.191 0.000 2.471 151 N HA 0.070 4.805 4.740 -0.008 0.000 0.270 151 N C -1.277 174.300 175.510 0.112 0.000 1.490 151 N CA 0.041 53.166 53.050 0.126 0.000 0.850 151 N CB 0.156 38.735 38.487 0.155 0.000 1.411 151 N HN -0.071 nan 8.380 nan 0.000 0.488 152 V N 1.467 121.440 119.914 0.098 0.000 2.577 152 V HA 0.465 4.580 4.120 -0.008 0.000 0.303 152 V C 0.978 177.098 176.094 0.042 0.000 1.042 152 V CA -0.813 61.525 62.300 0.063 0.000 0.872 152 V CB 1.539 33.393 31.823 0.051 0.000 0.998 152 V HN 0.269 nan 8.190 nan 0.000 0.423 153 L N 1.123 122.362 121.223 0.027 0.000 4.610 153 L HA -0.154 4.181 4.340 -0.008 0.000 0.397 153 L C 0.648 177.526 176.870 0.014 0.000 0.806 153 L CA 0.535 55.384 54.840 0.015 0.000 2.169 153 L CB -1.094 40.970 42.059 0.008 0.000 1.402 153 L HN 0.683 nan 8.230 nan 0.000 0.603 154 M N 1.945 121.555 119.600 0.017 0.000 2.248 154 M HA 0.388 4.863 4.480 -0.008 0.000 0.337 154 M C 0.786 177.091 176.300 0.008 0.000 1.121 154 M CA 0.894 56.197 55.300 0.005 0.000 1.155 154 M CB 0.780 33.374 32.600 -0.009 0.000 1.514 154 M HN 0.239 nan 8.290 nan 0.000 0.452 155 T N 2.066 116.621 114.554 0.001 0.000 2.942 155 T HA 0.906 5.251 4.350 -0.008 0.000 0.289 155 T C -0.147 174.550 174.700 -0.006 0.000 1.044 155 T CA -0.717 61.380 62.100 -0.005 0.000 1.023 155 T CB 1.078 69.934 68.868 -0.020 0.000 1.123 155 T HN 0.941 nan 8.240 nan 0.000 0.512 156 A N 0.229 123.041 122.820 -0.013 0.000 2.386 156 A HA 0.614 4.929 4.320 -0.008 0.000 0.246 156 A C 1.641 179.153 177.584 -0.120 0.000 1.089 156 A CA 0.461 52.486 52.037 -0.019 0.000 0.790 156 A CB -1.164 17.832 19.000 -0.005 0.000 1.042 156 A HN 2.379 nan 8.150 nan 0.000 0.497 157 G N -0.430 108.271 108.800 -0.165 0.000 3.909 157 G HA2 -0.246 3.710 3.960 -0.008 0.000 0.218 157 G HA3 -0.246 3.710 3.960 -0.008 0.000 0.218 157 G C 0.394 175.251 174.900 -0.072 0.000 1.404 157 G CA 0.212 45.064 45.100 -0.413 0.000 0.905 157 G HN 1.127 nan 8.290 nan 0.000 0.589 158 L N 1.672 122.865 121.223 -0.049 0.000 2.601 158 L HA 0.303 4.639 4.340 -0.008 0.000 0.277 158 L C 0.460 177.386 176.870 0.093 0.000 1.219 158 L CA -0.059 54.799 54.840 0.030 0.000 0.915 158 L CB 0.629 42.701 42.059 0.020 0.000 1.160 158 L HN 0.174 nan 8.230 nan 0.000 0.494 159 V N 5.575 125.587 119.914 0.162 0.000 2.333 159 V HA 0.242 4.357 4.120 -0.008 0.000 0.274 159 V C -2.016 174.166 176.094 0.147 0.000 1.028 159 V CA -1.780 60.618 62.300 0.163 0.000 0.851 159 V CB 1.179 33.131 31.823 0.215 0.000 1.000 159 V HN 0.601 nan 8.190 nan 0.000 0.456 160 P HA 0.203 nan 4.420 nan 0.000 0.267 160 P C 0.735 178.086 177.300 0.086 0.000 1.209 160 P CA 0.147 63.293 63.100 0.076 0.000 0.763 160 P CB 0.545 32.233 31.700 -0.019 0.000 0.816 161 I N 0.797 121.449 120.570 0.137 0.000 4.187 161 I HA 0.396 4.561 4.170 -0.008 0.000 0.326 161 I C -0.195 175.995 176.117 0.122 0.000 1.302 161 I CA 0.199 61.571 61.300 0.121 0.000 1.196 161 I CB 0.456 38.543 38.000 0.145 0.000 1.095 161 I HN 0.067 nan 8.210 nan 0.000 0.411 162 L N 2.925 124.250 121.223 0.170 0.000 2.516 162 L HA 0.685 5.021 4.340 -0.008 0.000 0.267 162 L C -0.957 176.088 176.870 0.293 0.000 0.957 162 L CA -0.794 54.156 54.840 0.182 0.000 0.860 162 L CB 1.990 44.129 42.059 0.132 0.000 1.265 162 L HN 0.112 nan 8.230 nan 0.000 0.403 163 V N 3.119 123.221 119.914 0.314 0.000 2.823 163 V HA 0.703 4.818 4.120 -0.008 0.000 0.312 163 V C -0.961 175.371 176.094 0.396 0.000 1.072 163 V CA -0.674 61.829 62.300 0.337 0.000 0.937 163 V CB 1.927 33.828 31.823 0.130 0.000 1.013 163 V HN 0.832 nan 8.190 nan 0.000 0.430 164 I N 2.594 123.233 120.570 0.116 0.000 2.436 164 I HA 0.514 4.679 4.170 -0.008 0.000 0.289 164 I C -0.930 174.953 176.117 -0.390 0.000 1.010 164 I CA -0.308 60.765 61.300 -0.378 0.000 1.098 164 I CB 1.644 38.870 38.000 -1.291 0.000 1.266 164 I HN 0.924 nan 8.210 nan 0.000 0.434 165 D N 6.505 126.391 120.400 -0.857 0.000 2.339 165 D HA 0.154 4.789 4.640 -0.008 0.000 0.256 165 D C 0.503 176.454 176.300 -0.581 0.000 1.214 165 D CA -0.055 53.135 54.000 -1.351 0.000 0.877 165 D CB 1.378 41.094 40.800 -1.807 0.000 1.111 165 D HN 0.347 nan 8.370 nan 0.000 0.478 166 V N 1.555 121.170 119.914 -0.498 0.000 3.085 166 V HA 0.380 4.496 4.120 -0.008 0.000 0.345 166 V C 0.207 176.216 176.094 -0.142 0.000 1.397 166 V CA -1.022 61.190 62.300 -0.147 0.000 1.165 166 V CB -1.132 30.601 31.823 -0.150 0.000 1.153 166 V HN 0.271 nan 8.190 nan 0.000 0.495 167 W N 1.724 122.638 121.300 -0.644 0.000 2.209 167 W HA 0.251 4.903 4.660 -0.014 0.000 0.344 167 W C 1.640 177.707 176.519 -0.755 0.000 1.285 167 W CA 0.416 57.340 57.345 -0.701 0.000 1.267 167 W CB 0.319 29.139 29.460 -1.066 0.000 1.167 167 W HN 0.295 nan 8.180 nan 0.000 0.574 168 E N 0.532 120.448 120.200 -0.474 0.000 2.118 168 E HA -0.289 4.056 4.350 -0.008 0.000 0.195 168 E C 1.984 178.150 176.600 -0.723 0.000 0.992 168 E CA 1.683 57.644 56.400 -0.731 0.000 0.804 168 E CB -0.344 29.125 29.700 -0.386 0.000 0.741 168 E HN 0.652 nan 8.360 nan 0.000 0.458 169 H N -0.428 118.420 119.070 -0.370 0.000 2.518 169 H HA 0.111 4.662 4.556 -0.008 0.000 0.289 169 H C 1.763 176.802 175.328 -0.483 0.000 1.051 169 H CA 0.843 56.655 56.048 -0.393 0.000 1.280 169 H CB -0.029 29.398 29.762 -0.559 0.000 1.380 169 H HN 0.117 nan 8.280 nan 0.000 0.566 170 A N 0.857 123.323 122.820 -0.590 0.000 2.119 170 A HA -0.058 4.258 4.320 -0.008 0.000 0.217 170 A C 1.424 178.839 177.584 -0.282 0.000 1.153 170 A CA 0.991 52.802 52.037 -0.377 0.000 0.692 170 A CB -0.539 18.275 19.000 -0.310 0.000 0.799 170 A HN 0.766 nan 8.150 nan 0.000 0.458 171 Y N -7.591 112.497 120.300 -0.354 0.000 2.532 171 Y HA 0.318 4.866 4.550 -0.004 0.000 0.282 171 Y C 1.521 177.429 175.900 0.013 0.000 1.013 171 Y CA -0.530 57.401 58.100 -0.282 0.000 1.159 171 Y CB -0.295 37.666 38.460 -0.831 0.000 1.393 171 Y HN -0.001 nan 8.280 nan 0.000 0.580 172 Y N 1.824 121.914 120.300 -0.350 0.000 2.165 172 Y HA -0.179 4.368 4.550 -0.004 0.000 0.286 172 Y C 2.082 177.988 175.900 0.009 0.000 1.155 172 Y CA 2.292 60.305 58.100 -0.145 0.000 1.164 172 Y CB -0.129 38.182 38.460 -0.249 0.000 0.978 172 Y HN 0.213 nan 8.280 nan 0.000 0.513 173 L N -0.361 120.952 121.223 0.151 0.000 2.127 173 L HA -0.265 4.070 4.340 -0.008 0.000 0.211 173 L C 2.431 179.319 176.870 0.031 0.000 1.089 173 L CA 1.894 56.797 54.840 0.106 0.000 0.757 173 L CB -0.353 41.762 42.059 0.093 0.000 0.899 173 L HN 0.357 nan 8.230 nan 0.000 0.434 174 Q N -1.417 118.391 119.800 0.013 0.000 2.387 174 Q HA -0.065 4.270 4.340 -0.008 0.000 0.208 174 Q C 1.565 177.393 176.000 -0.286 0.000 0.935 174 Q CA 0.531 56.243 55.803 -0.152 0.000 0.891 174 Q CB 0.238 28.860 28.738 -0.193 0.000 1.007 174 Q HN 0.434 nan 8.270 nan 0.000 0.548 175 Y N 0.838 121.165 120.300 0.046 0.000 2.458 175 Y HA 0.181 4.726 4.550 -0.009 0.000 0.256 175 Y C 0.422 176.255 175.900 -0.112 0.000 1.159 175 Y CA -0.326 57.791 58.100 0.027 0.000 1.261 175 Y CB 0.662 39.189 38.460 0.111 0.000 1.119 175 Y HN -0.050 nan 8.280 nan 0.000 0.524 176 K N 0.137 120.411 120.400 -0.210 0.000 1.939 176 K HA -0.328 3.987 4.320 -0.008 0.000 0.165 176 K C 0.911 176.990 176.600 -0.868 0.000 1.508 176 K CA 1.574 57.397 56.287 -0.774 0.000 0.525 176 K CB -1.665 30.625 32.500 -0.351 0.000 0.615 176 K HN 0.490 nan 8.250 nan 0.000 0.888 177 N N 2.270 120.681 118.700 -0.481 0.000 2.512 177 N HA -0.127 4.608 4.740 -0.008 0.000 0.183 177 N C 0.189 175.712 175.510 0.022 0.000 1.073 177 N CA 0.953 53.969 53.050 -0.057 0.000 0.911 177 N CB -0.196 38.324 38.487 0.055 0.000 0.964 177 N HN 0.390 nan 8.380 nan 0.000 0.447 178 D N 1.701 122.096 120.400 -0.010 0.000 2.608 178 D HA 0.050 4.685 4.640 -0.008 0.000 0.224 178 D C 1.243 177.461 176.300 -0.137 0.000 1.123 178 D CA -0.262 53.730 54.000 -0.013 0.000 1.030 178 D CB 0.007 40.841 40.800 0.057 0.000 1.093 178 D HN 0.209 nan 8.370 nan 0.000 0.497 179 R N 1.293 121.610 120.500 -0.305 0.000 2.105 179 R HA -0.123 4.212 4.340 -0.008 0.000 0.239 179 R C 1.902 177.995 176.300 -0.345 0.000 1.135 179 R CA 1.565 57.272 56.100 -0.655 0.000 0.967 179 R CB -0.239 29.723 30.300 -0.564 0.000 0.861 179 R HN 0.397 nan 8.270 nan 0.000 0.442 180 G N -0.340 108.345 108.800 -0.191 0.000 2.476 180 G HA2 -0.337 3.618 3.960 -0.008 0.000 0.218 180 G HA3 -0.337 3.618 3.960 -0.008 0.000 0.218 180 G C 1.401 176.241 174.900 -0.100 0.000 1.164 180 G CA 1.003 46.032 45.100 -0.118 0.000 0.768 180 G HN 0.436 nan 8.290 nan 0.000 0.560 181 S N -0.716 114.939 115.700 -0.076 0.000 2.368 181 S HA -0.155 4.310 4.470 -0.008 0.000 0.224 181 S C 2.099 176.540 174.600 -0.265 0.000 1.029 181 S CA 1.489 59.674 58.200 -0.025 0.000 0.988 181 S CB -0.472 62.827 63.200 0.164 0.000 0.838 181 S HN 0.522 nan 8.310 nan 0.000 0.462 182 Y N 2.367 122.199 120.300 -0.780 0.000 2.097 182 Y HA -0.140 4.407 4.550 -0.006 0.000 0.282 182 Y C 2.131 177.785 175.900 -0.410 0.000 1.152 182 Y CA 1.881 59.327 58.100 -1.091 0.000 1.136 182 Y CB -0.938 36.941 38.460 -0.968 0.000 0.975 182 Y HN 0.113 nan 8.280 nan 0.000 0.498 183 V N 1.023 120.614 119.914 -0.538 0.000 2.287 183 V HA -0.286 3.829 4.120 -0.008 0.000 0.248 183 V C 2.459 178.517 176.094 -0.060 0.000 1.053 183 V CA 2.277 64.316 62.300 -0.435 0.000 1.027 183 V CB -0.675 30.996 31.823 -0.253 0.000 0.646 183 V HN 0.394 nan 8.190 nan 0.000 0.447 184 E N 0.233 120.467 120.200 0.057 0.000 2.085 184 E HA -0.189 4.156 4.350 -0.008 0.000 0.194 184 E C 2.095 178.847 176.600 0.252 0.000 0.994 184 E CA 1.128 57.678 56.400 0.250 0.000 0.801 184 E CB -0.503 29.283 29.700 0.143 0.000 0.743 184 E HN 0.622 nan 8.360 nan 0.000 0.453 185 N N -0.239 118.532 118.700 0.117 0.000 2.270 185 N HA -0.133 4.602 4.740 -0.008 0.000 0.181 185 N C 1.652 177.201 175.510 0.065 0.000 1.016 185 N CA 0.556 53.715 53.050 0.181 0.000 0.870 185 N CB -0.245 38.468 38.487 0.377 0.000 0.979 185 N HN 0.258 nan 8.380 nan 0.000 0.431 186 W N 1.131 122.271 121.300 -0.266 0.000 2.350 186 W HA -0.151 4.505 4.660 -0.008 0.000 0.289 186 W C 1.267 177.600 176.519 -0.309 0.000 1.215 186 W CA 0.955 58.087 57.345 -0.356 0.000 1.236 186 W CB -0.642 28.424 29.460 -0.658 0.000 1.130 186 W HN 0.077 nan 8.180 nan 0.000 0.541 187 W N 0.956 122.146 121.300 -0.184 0.000 2.364 187 W HA -0.217 4.439 4.660 -0.007 0.000 0.281 187 W C 2.061 178.334 176.519 -0.409 0.000 1.219 187 W CA 1.169 58.316 57.345 -0.331 0.000 1.220 187 W CB -0.850 28.605 29.460 -0.009 0.000 1.127 187 W HN -0.140 nan 8.180 nan 0.000 0.556 188 N N 0.124 118.654 118.700 -0.283 0.000 2.512 188 N HA -0.080 4.655 4.740 -0.008 0.000 0.183 188 N C 1.325 176.548 175.510 -0.477 0.000 1.073 188 N CA 1.590 54.343 53.050 -0.495 0.000 0.911 188 N CB -0.012 37.759 38.487 -1.193 0.000 0.964 188 N HN 0.259 nan 8.380 nan 0.000 0.447 189 V N -3.072 116.538 119.914 -0.506 0.000 3.253 189 V HA 0.291 4.406 4.120 -0.008 0.000 0.320 189 V C 0.501 176.256 176.094 -0.565 0.000 1.442 189 V CA -0.380 61.664 62.300 -0.426 0.000 1.097 189 V CB -0.011 31.642 31.823 -0.285 0.000 1.008 189 V HN -0.271 nan 8.190 nan 0.000 0.463 190 V N 3.182 122.638 119.914 -0.762 0.000 2.529 190 V HA 0.177 4.292 4.120 -0.008 0.000 0.292 190 V C 0.691 176.367 176.094 -0.698 0.000 1.028 190 V CA 0.459 62.187 62.300 -0.954 0.000 1.074 190 V CB 0.602 31.639 31.823 -1.311 0.000 0.958 190 V HN 0.636 nan 8.190 nan 0.000 0.481 191 N N 4.496 122.873 118.700 -0.538 0.000 2.719 191 N HA 0.139 4.874 4.740 -0.008 0.000 0.243 191 N C 0.539 175.901 175.510 -0.246 0.000 1.104 191 N CA -0.231 52.649 53.050 -0.283 0.000 0.981 191 N CB 0.116 38.517 38.487 -0.142 0.000 1.290 191 N HN 0.686 nan 8.380 nan 0.000 0.513 192 W N 1.234 122.493 121.300 -0.067 0.000 2.392 192 W HA -0.076 4.580 4.660 -0.007 0.000 0.279 192 W C 1.448 177.944 176.519 -0.039 0.000 1.225 192 W CA -0.032 57.283 57.345 -0.051 0.000 1.233 192 W CB 0.313 29.729 29.460 -0.074 0.000 1.122 192 W HN 0.397 nan 8.180 nan 0.000 0.561 193 D N -0.057 120.435 120.400 0.153 0.000 2.144 193 D HA -0.217 4.418 4.640 -0.008 0.000 0.199 193 D C 1.492 177.830 176.300 0.062 0.000 0.984 193 D CA 1.860 55.912 54.000 0.088 0.000 0.834 193 D CB -0.659 40.172 40.800 0.052 0.000 0.955 193 D HN 0.249 nan 8.370 nan 0.000 0.465 194 D N -0.178 120.244 120.400 0.036 0.000 2.097 194 D HA -0.119 4.516 4.640 -0.008 0.000 0.197 194 D C 1.994 178.316 176.300 0.037 0.000 0.984 194 D CA 0.918 54.932 54.000 0.022 0.000 0.826 194 D CB 0.200 41.000 40.800 -0.000 0.000 0.973 194 D HN -0.069 nan 8.370 nan 0.000 0.460 195 V N 0.292 120.237 119.914 0.053 0.000 2.343 195 V HA -0.203 3.912 4.120 -0.008 0.000 0.247 195 V C 2.392 178.559 176.094 0.122 0.000 1.051 195 V CA 2.011 64.373 62.300 0.104 0.000 1.036 195 V CB -0.744 31.188 31.823 0.181 0.000 0.654 195 V HN 0.262 nan 8.190 nan 0.000 0.451 196 E N 0.760 121.039 120.200 0.133 0.000 2.051 196 E HA -0.227 4.118 4.350 -0.008 0.000 0.192 196 E C 2.172 178.793 176.600 0.035 0.000 0.991 196 E CA 1.630 58.080 56.400 0.082 0.000 0.799 196 E CB -0.240 29.505 29.700 0.074 0.000 0.748 196 E HN 0.540 nan 8.360 nan 0.000 0.449 197 K N -0.211 120.207 120.400 0.030 0.000 2.057 197 K HA -0.102 4.213 4.320 -0.008 0.000 0.207 197 K C 2.389 178.985 176.600 -0.007 0.000 1.049 197 K CA 1.439 57.731 56.287 0.008 0.000 0.931 197 K CB -0.121 32.386 32.500 0.012 0.000 0.714 197 K HN 0.061 nan 8.250 nan 0.000 0.440 198 R N 0.496 120.998 120.500 0.004 0.000 2.081 198 R HA -0.123 4.212 4.340 -0.008 0.000 0.235 198 R C 2.330 178.598 176.300 -0.054 0.000 1.131 198 R CA 1.007 57.101 56.100 -0.010 0.000 0.960 198 R CB -0.386 29.925 30.300 0.018 0.000 0.856 198 R HN 0.099 nan 8.270 nan 0.000 0.436 199 L N 1.517 122.716 121.223 -0.040 0.000 2.056 199 L HA -0.147 4.188 4.340 -0.008 0.000 0.207 199 L C 2.185 178.944 176.870 -0.186 0.000 1.078 199 L CA 1.807 56.578 54.840 -0.114 0.000 0.749 199 L CB -0.512 41.539 42.059 -0.014 0.000 0.901 199 L HN 0.166 nan 8.230 nan 0.000 0.433 200 E N -1.163 118.977 120.200 -0.099 0.000 2.058 200 E HA -0.271 4.074 4.350 -0.008 0.000 0.194 200 E C 2.027 178.556 176.600 -0.119 0.000 0.997 200 E CA 1.383 57.728 56.400 -0.092 0.000 0.801 200 E CB 0.000 29.673 29.700 -0.046 0.000 0.746 200 E HN 0.556 nan 8.360 nan 0.000 0.450 201 Q N -0.107 119.630 119.800 -0.105 0.000 2.084 201 Q HA -0.131 4.204 4.340 -0.008 0.000 0.202 201 Q C 2.096 178.003 176.000 -0.154 0.000 0.978 201 Q CA 1.397 57.143 55.803 -0.095 0.000 0.844 201 Q CB -0.480 28.225 28.738 -0.056 0.000 0.898 201 Q HN 0.367 nan 8.270 nan 0.000 0.426 202 A N 0.812 123.467 122.820 -0.275 0.000 1.902 202 A HA -0.127 4.188 4.320 -0.008 0.000 0.217 202 A C 2.288 179.488 177.584 -0.640 0.000 1.181 202 A CA 1.061 52.809 52.037 -0.483 0.000 0.623 202 A CB -0.744 17.794 19.000 -0.770 0.000 0.818 202 A HN 0.312 nan 8.150 nan 0.000 0.443 203 L N -0.181 120.665 121.223 -0.628 0.000 2.079 203 L HA -0.212 4.123 4.340 -0.008 0.000 0.210 203 L C 2.163 178.980 176.870 -0.087 0.000 1.081 203 L CA 1.243 55.903 54.840 -0.301 0.000 0.752 203 L CB -0.492 41.467 42.059 -0.168 0.000 0.896 203 L HN 0.380 nan 8.230 nan 0.000 0.433 204 N N -0.491 118.154 118.700 -0.092 0.000 2.333 204 N HA -0.084 4.651 4.740 -0.008 0.000 0.178 204 N C 1.326 176.831 175.510 -0.008 0.000 1.018 204 N CA 0.969 54.000 53.050 -0.032 0.000 0.882 204 N CB -0.110 38.356 38.487 -0.034 0.000 0.984 204 N HN 0.310 nan 8.380 nan 0.000 0.434 205 N N -0.416 118.274 118.700 -0.018 0.000 2.317 205 N HA 0.238 4.973 4.740 -0.008 0.000 0.199 205 N C 1.272 176.814 175.510 0.053 0.000 1.145 205 N CA 0.336 53.392 53.050 0.010 0.000 0.882 205 N CB 0.138 38.622 38.487 -0.004 0.000 1.113 205 N HN 0.067 nan 8.380 nan 0.000 0.486 206 A N 1.337 124.217 122.820 0.101 0.000 1.854 206 A HA -0.103 4.213 4.320 -0.008 0.000 0.214 206 A C 2.049 179.793 177.584 0.267 0.000 1.192 206 A CA 1.421 53.592 52.037 0.223 0.000 0.611 206 A CB -0.418 18.808 19.000 0.376 0.000 0.832 206 A HN 0.204 nan 8.150 nan 0.000 0.442 207 K N -0.193 120.367 120.400 0.267 0.000 2.020 207 K HA -0.147 4.168 4.320 -0.008 0.000 0.212 207 K C -1.025 175.672 176.600 0.162 0.000 1.050 207 K CA 1.885 58.309 56.287 0.228 0.000 0.929 207 K CB -0.941 31.668 32.500 0.182 0.000 0.714 207 K HN 0.308 nan 8.250 nan 0.000 0.443 208 P HA -0.134 nan 4.420 nan 0.000 0.223 208 P C 0.814 178.092 177.300 -0.036 0.000 1.144 208 P CA 1.027 64.148 63.100 0.034 0.000 0.783 208 P CB 0.007 31.718 31.700 0.019 0.000 0.771 209 L N -3.358 117.798 121.223 -0.112 0.000 2.275 209 L HA -0.154 4.181 4.340 -0.008 0.000 0.215 209 L C 1.654 178.155 176.870 -0.614 0.000 1.119 209 L CA 1.507 56.097 54.840 -0.417 0.000 0.790 209 L CB -0.492 41.173 42.059 -0.657 0.000 0.919 209 L HN 0.067 nan 8.230 nan 0.000 0.443 210 Y N -2.021 118.303 120.300 0.040 0.000 2.784 210 Y HA 0.278 4.822 4.550 -0.009 0.000 0.267 210 Y C 0.688 176.604 175.900 0.026 0.000 1.117 210 Y CA -0.656 57.463 58.100 0.032 0.000 1.231 210 Y CB 0.418 38.899 38.460 0.034 0.000 1.441 210 Y HN -0.199 nan 8.280 nan 0.000 0.469 211 L N 2.514 123.844 121.223 0.178 0.000 2.287 211 L HA 0.351 4.686 4.340 -0.008 0.000 0.280 211 L C -0.805 176.103 176.870 0.063 0.000 1.055 211 L CA -0.262 54.640 54.840 0.103 0.000 0.863 211 L CB 0.505 42.620 42.059 0.093 0.000 1.245 211 L HN 0.018 nan 8.230 nan 0.000 0.432 212 L N 4.889 126.138 121.223 0.042 0.000 2.490 212 L HA 0.170 4.506 4.340 -0.008 0.000 0.274 212 L C -1.274 175.609 176.870 0.023 0.000 1.201 212 L CA -1.199 53.654 54.840 0.022 0.000 0.869 212 L CB -0.166 41.901 42.059 0.014 0.000 1.123 212 L HN 0.469 nan 8.230 nan 0.000 0.484 213 P HA 0.000 nan 4.420 nan 0.000 0.216 213 P CA 0.000 63.111 63.100 0.018 0.000 0.800 213 P CB 0.000 31.710 31.700 0.016 0.000 0.726