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 1kqw_1_A DATA FIRST_RESID 1 DATA SEQUENCE PADFNGTWEM LSNDNFEDVM KALDIDFATR KIAVHLKQTK VIVQNGDKFE DATA SEQUENCE TKTLSTFRNY EVNFVIGEEF DEQTKGLDNR TVKTLVKWDG DKLVCVQKGE DATA SEQUENCE KENRGWKQWI EGDLLHLEIH CQDKVCHQVF KKKN 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.278 177.300 -0.037 0.000 1.155 1 P CA 0.000 63.054 63.100 -0.077 0.000 0.800 1 P CB 0.000 31.651 31.700 -0.081 0.000 0.726 2 A N 1.217 124.017 122.820 -0.032 0.000 2.466 2 A HA 0.453 4.773 4.320 -0.000 0.000 0.238 2 A C -0.140 177.431 177.584 -0.023 0.000 1.074 2 A CA 0.468 52.463 52.037 -0.070 0.000 0.774 2 A CB 0.135 19.035 19.000 -0.166 0.000 1.015 2 A HN 0.495 nan 8.150 nan 0.000 0.498 3 D N 1.032 121.390 120.400 -0.069 0.000 2.462 3 D HA 0.445 5.085 4.640 -0.000 0.000 0.245 3 D C -0.408 175.960 176.300 0.113 0.000 1.122 3 D CA -0.416 53.629 54.000 0.075 0.000 0.864 3 D CB 0.312 41.160 40.800 0.080 0.000 1.098 3 D HN 0.280 nan 8.370 nan 0.000 0.541 4 F N 1.471 121.625 119.950 0.339 0.000 2.789 4 F HA 0.194 4.721 4.527 -0.000 0.000 0.300 4 F C 0.978 177.066 175.800 0.481 0.000 1.132 4 F CA -0.361 57.875 58.000 0.394 0.000 1.404 4 F CB -0.313 38.930 39.000 0.405 0.000 1.114 4 F HN 0.184 nan 8.300 nan 0.000 0.584 5 N N 0.816 119.780 118.700 0.440 0.000 2.357 5 N HA 0.340 5.080 4.740 -0.000 0.000 0.257 5 N C 0.401 176.071 175.510 0.267 0.000 1.250 5 N CA 1.274 54.499 53.050 0.292 0.000 0.862 5 N CB 0.237 38.800 38.487 0.128 0.000 1.066 5 N HN 0.388 nan 8.380 nan 0.000 0.468 6 G N 0.335 109.245 108.800 0.182 0.000 2.357 6 G HA2 0.076 4.036 3.960 -0.000 0.000 0.289 6 G HA3 0.076 4.036 3.960 -0.000 0.000 0.289 6 G C -1.369 173.414 174.900 -0.194 0.000 1.302 6 G CA -0.931 44.066 45.100 -0.172 0.000 0.936 6 G HN 0.407 nan 8.290 nan 0.000 0.513 7 T N 0.637 114.950 114.554 -0.403 0.000 2.797 7 T HA 0.621 4.971 4.350 -0.000 0.000 0.279 7 T C -1.348 173.144 174.700 -0.346 0.000 0.991 7 T CA 0.096 62.078 62.100 -0.197 0.000 0.979 7 T CB 0.863 69.668 68.868 -0.105 0.000 0.943 7 T HN 0.487 nan 8.240 nan 0.000 0.444 8 W N 2.017 123.311 121.300 -0.010 0.000 2.619 8 W HA 0.459 5.119 4.660 -0.000 0.000 0.327 8 W C -0.048 176.557 176.519 0.143 0.000 1.027 8 W CA -0.878 56.489 57.345 0.035 0.000 1.233 8 W CB 0.876 30.307 29.460 -0.048 0.000 1.370 8 W HN 0.516 nan 8.180 nan 0.000 0.453 9 E N 3.579 123.996 120.200 0.361 0.000 2.175 9 E HA 0.328 4.678 4.350 -0.000 0.000 0.278 9 E C -0.255 176.505 176.600 0.266 0.000 0.969 9 E CA -1.141 55.427 56.400 0.280 0.000 0.796 9 E CB 1.933 31.709 29.700 0.125 0.000 1.104 9 E HN 0.507 nan 8.360 nan 0.000 0.395 10 M N 4.429 124.130 119.600 0.168 0.000 2.252 10 M HA 0.005 4.485 4.480 -0.000 0.000 0.348 10 M C -0.359 175.806 176.300 -0.225 0.000 1.334 10 M CA 0.397 55.509 55.300 -0.315 0.000 1.071 10 M CB 0.425 32.798 32.600 -0.379 0.000 1.763 10 M HN 0.672 nan 8.290 nan 0.000 0.452 11 L N 3.076 124.117 121.223 -0.303 0.000 2.362 11 L HA 0.215 4.555 4.340 -0.000 0.000 0.204 11 L C 0.604 177.337 176.870 -0.228 0.000 1.060 11 L CA 0.259 54.979 54.840 -0.201 0.000 0.827 11 L CB 0.393 42.355 42.059 -0.161 0.000 1.027 11 L HN 0.905 nan 8.230 nan 0.000 0.474 12 S N -1.401 114.099 115.700 -0.333 0.000 2.579 12 S HA 0.543 5.013 4.470 -0.000 0.000 0.272 12 S C -0.972 173.423 174.600 -0.342 0.000 1.141 12 S CA -0.766 57.267 58.200 -0.279 0.000 0.843 12 S CB 2.492 65.549 63.200 -0.240 0.000 1.122 12 S HN 0.077 nan 8.310 nan 0.000 0.468 13 N N 0.991 119.549 118.700 -0.237 0.000 2.699 13 N HA 0.349 5.089 4.740 -0.000 0.000 0.271 13 N C -2.512 172.943 175.510 -0.091 0.000 1.216 13 N CA -0.155 52.764 53.050 -0.219 0.000 0.844 13 N CB 1.406 39.719 38.487 -0.290 0.000 1.462 13 N HN 0.678 nan 8.380 nan 0.000 0.555 14 D N 1.805 122.185 120.400 -0.032 0.000 2.375 14 D HA 0.358 4.997 4.640 -0.000 0.000 0.247 14 D C 0.044 176.404 176.300 0.101 0.000 1.061 14 D CA -0.125 53.893 54.000 0.030 0.000 0.834 14 D CB 1.034 41.847 40.800 0.022 0.000 1.247 14 D HN 0.600 nan 8.370 nan 0.000 0.489 15 N N 0.326 119.089 118.700 0.105 0.000 2.782 15 N HA -0.255 4.485 4.740 -0.000 0.000 0.251 15 N C 0.598 176.219 175.510 0.185 0.000 1.101 15 N CA 0.143 53.266 53.050 0.122 0.000 0.764 15 N CB -1.244 37.312 38.487 0.115 0.000 1.122 15 N HN 0.333 nan 8.380 nan 0.000 0.561 16 F N 1.280 121.233 119.950 0.005 0.000 2.126 16 F HA -0.115 4.412 4.527 -0.000 0.000 0.299 16 F C 2.027 177.827 175.800 -0.000 0.000 1.096 16 F CA 1.946 59.945 58.000 -0.001 0.000 1.255 16 F CB -0.215 38.768 39.000 -0.028 0.000 0.997 16 F HN 0.222 nan 8.300 nan 0.000 0.479 17 E N -0.373 119.833 120.200 0.011 0.000 2.110 17 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 17 E C 1.852 178.419 176.600 -0.054 0.000 0.988 17 E CA 1.309 57.654 56.400 -0.091 0.000 0.804 17 E CB -0.239 29.450 29.700 -0.018 0.000 0.745 17 E HN 0.375 nan 8.360 nan 0.000 0.458 18 D N 0.219 120.623 120.400 0.007 0.000 2.123 18 D HA -0.136 4.504 4.640 -0.000 0.000 0.196 18 D C 2.013 178.314 176.300 0.003 0.000 0.992 18 D CA 0.858 54.867 54.000 0.015 0.000 0.833 18 D CB -0.166 40.660 40.800 0.045 0.000 0.954 18 D HN 0.031 nan 8.370 nan 0.000 0.455 19 V N 0.644 120.565 119.914 0.012 0.000 2.379 19 V HA -0.176 3.944 4.120 -0.000 0.000 0.245 19 V C 2.476 178.528 176.094 -0.070 0.000 1.044 19 V CA 1.098 63.404 62.300 0.010 0.000 1.036 19 V CB -0.323 31.550 31.823 0.083 0.000 0.664 19 V HN 0.198 nan 8.190 nan 0.000 0.453 20 M N -0.300 119.185 119.600 -0.191 0.000 2.117 20 M HA -0.227 4.253 4.480 -0.000 0.000 0.262 20 M C 2.340 178.572 176.300 -0.114 0.000 1.065 20 M CA 1.913 57.076 55.300 -0.229 0.000 1.114 20 M CB -0.497 31.864 32.600 -0.398 0.000 1.361 20 M HN 0.221 nan 8.290 nan 0.000 0.408 21 K N 0.633 120.986 120.400 -0.077 0.000 2.057 21 K HA -0.129 4.191 4.320 -0.000 0.000 0.207 21 K C 1.911 178.496 176.600 -0.025 0.000 1.049 21 K CA 1.442 57.709 56.287 -0.033 0.000 0.931 21 K CB -0.085 32.405 32.500 -0.017 0.000 0.714 21 K HN 0.281 nan 8.250 nan 0.000 0.440 22 A N 0.988 123.796 122.820 -0.020 0.000 2.019 22 A HA -0.088 4.232 4.320 -0.000 0.000 0.219 22 A C 1.849 179.424 177.584 -0.014 0.000 1.164 22 A CA 1.096 53.128 52.037 -0.008 0.000 0.644 22 A CB -0.395 18.610 19.000 0.008 0.000 0.805 22 A HN 0.337 nan 8.150 nan 0.000 0.449 23 L N -0.766 120.440 121.223 -0.028 0.000 2.599 23 L HA 0.025 4.365 4.340 -0.000 0.000 0.230 23 L C -0.100 176.753 176.870 -0.028 0.000 1.141 23 L CA 0.233 55.054 54.840 -0.031 0.000 0.877 23 L CB -0.318 41.712 42.059 -0.048 0.000 1.009 23 L HN 0.344 nan 8.230 nan 0.000 0.447 24 D N -0.305 120.081 120.400 -0.023 0.000 3.076 24 D HA -0.183 4.457 4.640 -0.000 0.000 0.218 24 D C 0.274 176.566 176.300 -0.013 0.000 1.156 24 D CA 0.702 54.694 54.000 -0.013 0.000 0.921 24 D CB -1.383 39.412 40.800 -0.009 0.000 1.113 24 D HN 0.304 nan 8.370 nan 0.000 0.418 25 I N 2.096 122.649 120.570 -0.029 0.000 2.598 25 I HA -0.039 4.131 4.170 -0.000 0.000 0.284 25 I C 1.137 177.253 176.117 -0.002 0.000 1.140 25 I CA -0.039 61.245 61.300 -0.027 0.000 1.420 25 I CB 0.345 38.304 38.000 -0.067 0.000 1.387 25 I HN -0.010 nan 8.210 nan 0.000 0.553 26 D N 4.827 125.238 120.400 0.018 0.000 2.368 26 D HA -0.089 4.551 4.640 -0.000 0.000 0.240 26 D C 0.867 177.214 176.300 0.079 0.000 1.169 26 D CA -0.370 53.663 54.000 0.054 0.000 0.906 26 D CB 0.590 41.421 40.800 0.050 0.000 1.187 26 D HN 0.452 nan 8.370 nan 0.000 0.435 27 F N 1.354 121.286 119.950 -0.031 0.000 2.091 27 F HA -0.190 4.337 4.527 -0.000 0.000 0.299 27 F C 2.287 178.066 175.800 -0.035 0.000 1.103 27 F CA 1.918 59.897 58.000 -0.035 0.000 1.228 27 F CB -0.827 38.158 39.000 -0.025 0.000 0.984 27 F HN 0.473 nan 8.300 nan 0.000 0.477 28 A N -0.604 122.098 122.820 -0.198 0.000 1.908 28 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 28 A C 2.232 179.656 177.584 -0.267 0.000 1.181 28 A CA 2.421 54.271 52.037 -0.310 0.000 0.627 28 A CB -1.466 17.458 19.000 -0.127 0.000 0.818 28 A HN 0.453 nan 8.150 nan 0.000 0.445 29 T N -0.358 114.111 114.554 -0.141 0.000 2.821 29 T HA -0.108 4.242 4.350 -0.000 0.000 0.267 29 T C 2.018 176.622 174.700 -0.159 0.000 1.046 29 T CA 1.402 63.443 62.100 -0.097 0.000 1.139 29 T CB -0.228 68.656 68.868 0.027 0.000 0.871 29 T HN 0.532 nan 8.240 nan 0.000 0.454 30 R N 0.889 121.290 120.500 -0.166 0.000 2.081 30 R HA -0.023 4.317 4.340 -0.000 0.000 0.235 30 R C 2.453 178.622 176.300 -0.218 0.000 1.131 30 R CA 0.901 56.892 56.100 -0.182 0.000 0.960 30 R CB -0.150 30.092 30.300 -0.097 0.000 0.856 30 R HN 0.129 nan 8.270 nan 0.000 0.436 31 K N 0.751 120.955 120.400 -0.326 0.000 2.057 31 K HA -0.075 4.245 4.320 -0.000 0.000 0.207 31 K C 1.989 178.487 176.600 -0.170 0.000 1.049 31 K CA 1.066 57.179 56.287 -0.291 0.000 0.931 31 K CB -0.364 31.823 32.500 -0.520 0.000 0.714 31 K HN 0.102 nan 8.250 nan 0.000 0.440 32 I N 0.713 121.124 120.570 -0.264 0.000 2.142 32 I HA -0.188 3.982 4.170 -0.000 0.000 0.240 32 I C 2.196 178.161 176.117 -0.253 0.000 1.078 32 I CA 1.389 62.491 61.300 -0.331 0.000 1.343 32 I CB -1.477 36.111 38.000 -0.687 0.000 1.046 32 I HN 0.015 nan 8.210 nan 0.000 0.405 33 A N 0.112 122.806 122.820 -0.210 0.000 1.898 33 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 33 A C 2.555 180.214 177.584 0.125 0.000 1.181 33 A CA 1.576 53.624 52.037 0.018 0.000 0.620 33 A CB -1.118 17.944 19.000 0.103 0.000 0.819 33 A HN 0.248 nan 8.150 nan 0.000 0.442 34 V N -0.226 119.689 119.914 0.002 0.000 2.720 34 V HA -0.166 3.954 4.120 -0.000 0.000 0.256 34 V C 1.721 177.704 176.094 -0.186 0.000 1.082 34 V CA 1.802 64.099 62.300 -0.005 0.000 1.101 34 V CB -0.949 30.758 31.823 -0.193 0.000 0.693 34 V HN 0.682 nan 8.190 nan 0.000 0.479 35 H N -0.369 118.716 119.070 0.024 0.000 2.526 35 H HA 0.312 4.868 4.556 -0.000 0.000 0.274 35 H C 0.195 175.519 175.328 -0.006 0.000 0.999 35 H CA -0.076 55.968 56.048 -0.006 0.000 1.157 35 H CB -0.110 29.630 29.762 -0.038 0.000 1.407 35 H HN 0.373 nan 8.280 nan 0.000 0.568 36 L N 0.797 122.072 121.223 0.087 0.000 2.309 36 L HA 0.302 4.642 4.340 -0.000 0.000 0.282 36 L C 0.588 177.480 176.870 0.037 0.000 1.036 36 L CA -0.861 54.023 54.840 0.074 0.000 0.806 36 L CB 1.295 43.414 42.059 0.101 0.000 1.220 36 L HN -0.290 nan 8.230 nan 0.000 0.429 37 K N 2.364 122.783 120.400 0.032 0.000 2.319 37 K HA 0.271 4.591 4.320 -0.000 0.000 0.265 37 K C -0.510 176.116 176.600 0.043 0.000 1.000 37 K CA -0.012 56.282 56.287 0.011 0.000 0.943 37 K CB 0.837 33.347 32.500 0.017 0.000 0.950 37 K HN 0.625 nan 8.250 nan 0.000 0.485 38 Q N 0.302 120.134 119.800 0.053 0.000 2.387 38 Q HA 0.416 4.756 4.340 -0.000 0.000 0.273 38 Q C -0.848 175.287 176.000 0.226 0.000 1.089 38 Q CA -0.763 55.121 55.803 0.136 0.000 0.824 38 Q CB 2.300 31.133 28.738 0.158 0.000 1.367 38 Q HN 0.399 nan 8.270 nan 0.000 0.443 39 T N 1.493 116.157 114.554 0.184 0.000 2.841 39 T HA 0.440 4.790 4.350 -0.000 0.000 0.283 39 T C -0.869 173.879 174.700 0.080 0.000 1.000 39 T CA -0.716 61.487 62.100 0.172 0.000 0.977 39 T CB 1.124 70.058 68.868 0.109 0.000 0.979 39 T HN 0.158 nan 8.240 nan 0.000 0.446 40 K N 2.036 122.434 120.400 -0.004 0.000 2.235 40 K HA 0.658 4.977 4.320 -0.000 0.000 0.266 40 K C -1.113 175.544 176.600 0.095 0.000 0.980 40 K CA -0.521 55.699 56.287 -0.111 0.000 0.849 40 K CB 1.381 33.589 32.500 -0.486 0.000 1.098 40 K HN 0.335 nan 8.250 nan 0.000 0.445 41 V N 5.712 125.666 119.914 0.066 0.000 2.409 41 V HA 0.523 4.642 4.120 -0.000 0.000 0.291 41 V C -0.410 175.743 176.094 0.099 0.000 1.020 41 V CA -0.719 61.639 62.300 0.097 0.000 0.848 41 V CB 1.023 32.871 31.823 0.042 0.000 0.990 41 V HN 0.617 nan 8.190 nan 0.000 0.430 42 I N 5.054 125.733 120.570 0.181 0.000 2.498 42 I HA 0.545 4.715 4.170 -0.000 0.000 0.290 42 I C -0.804 175.392 176.117 0.132 0.000 1.032 42 I CA -0.911 60.494 61.300 0.175 0.000 1.073 42 I CB 2.366 40.541 38.000 0.292 0.000 1.251 42 I HN 0.244 nan 8.210 nan 0.000 0.426 43 V N 5.801 125.743 119.914 0.045 0.000 2.409 43 V HA 0.396 4.516 4.120 -0.000 0.000 0.291 43 V C -0.340 175.685 176.094 -0.115 0.000 1.020 43 V CA -0.505 61.786 62.300 -0.015 0.000 0.848 43 V CB 1.562 33.360 31.823 -0.042 0.000 0.990 43 V HN 0.756 nan 8.190 nan 0.000 0.430 44 Q N 4.111 123.819 119.800 -0.152 0.000 2.330 44 Q HA 0.511 4.850 4.340 -0.000 0.000 0.269 44 Q C -1.183 174.661 176.000 -0.260 0.000 1.022 44 Q CA -0.568 54.988 55.803 -0.412 0.000 0.796 44 Q CB 1.647 30.141 28.738 -0.407 0.000 1.271 44 Q HN 0.823 nan 8.270 nan 0.000 0.450 45 N N 3.126 121.647 118.700 -0.299 0.000 2.746 45 N HA 0.368 5.107 4.740 -0.000 0.000 0.250 45 N C 0.047 175.481 175.510 -0.127 0.000 1.146 45 N CA 0.424 53.382 53.050 -0.154 0.000 0.828 45 N CB 1.656 40.074 38.487 -0.114 0.000 1.158 45 N HN 0.967 nan 8.380 nan 0.000 0.519 46 G N 1.744 110.504 108.800 -0.067 0.000 2.620 46 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.315 46 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.315 46 G C 0.428 175.395 174.900 0.111 0.000 1.179 46 G CA 0.595 45.721 45.100 0.045 0.000 0.971 46 G HN 0.476 nan 8.290 nan 0.000 0.544 47 D N 1.453 121.959 120.400 0.176 0.000 2.339 47 D HA 0.171 4.811 4.640 -0.000 0.000 0.217 47 D C 1.089 177.496 176.300 0.179 0.000 1.050 47 D CA 0.601 54.797 54.000 0.326 0.000 0.856 47 D CB 0.242 41.235 40.800 0.322 0.000 0.922 47 D HN 0.488 nan 8.370 nan 0.000 0.518 48 K N 0.607 120.963 120.400 -0.073 0.000 2.211 48 K HA 0.300 4.620 4.320 -0.000 0.000 0.275 48 K C -1.191 175.152 176.600 -0.429 0.000 1.024 48 K CA -0.310 55.888 56.287 -0.148 0.000 0.887 48 K CB 0.472 32.897 32.500 -0.125 0.000 1.084 48 K HN -0.261 nan 8.250 nan 0.000 0.463 49 F N 2.520 122.168 119.950 -0.503 0.000 2.529 49 F HA 0.287 4.814 4.527 -0.000 0.000 0.320 49 F C -0.398 175.061 175.800 -0.568 0.000 1.118 49 F CA -0.762 56.851 58.000 -0.645 0.000 0.915 49 F CB 2.211 40.446 39.000 -1.275 0.000 1.161 49 F HN 0.465 nan 8.300 nan 0.000 0.445 50 E N 1.750 121.844 120.200 -0.178 0.000 2.155 50 E HA 0.453 4.803 4.350 -0.000 0.000 0.264 50 E C -0.780 175.785 176.600 -0.058 0.000 0.886 50 E CA -0.749 55.575 56.400 -0.127 0.000 0.752 50 E CB 1.967 31.606 29.700 -0.102 0.000 1.133 50 E HN 0.564 nan 8.360 nan 0.000 0.414 51 T N 0.629 115.155 114.554 -0.047 0.000 2.893 51 T HA 0.600 4.950 4.350 -0.000 0.000 0.291 51 T C -0.526 174.150 174.700 -0.040 0.000 1.028 51 T CA -1.023 61.066 62.100 -0.019 0.000 0.995 51 T CB 1.539 70.406 68.868 -0.002 0.000 1.051 51 T HN 0.220 nan 8.240 nan 0.000 0.470 52 K N 1.580 121.962 120.400 -0.030 0.000 2.427 52 K HA 0.602 4.922 4.320 -0.000 0.000 0.252 52 K C -1.087 175.508 176.600 -0.009 0.000 0.931 52 K CA -0.852 55.420 56.287 -0.026 0.000 0.793 52 K CB 2.475 34.965 32.500 -0.017 0.000 1.211 52 K HN 0.679 nan 8.250 nan 0.000 0.426 53 T N 3.439 118.010 114.554 0.029 0.000 2.809 53 T HA 0.425 4.775 4.350 -0.000 0.000 0.296 53 T C -0.500 174.250 174.700 0.082 0.000 1.015 53 T CA -0.629 61.502 62.100 0.052 0.000 0.954 53 T CB 0.296 69.219 68.868 0.091 0.000 0.950 53 T HN 0.239 nan 8.240 nan 0.000 0.450 54 L N 3.257 124.524 121.223 0.074 0.000 2.329 54 L HA 0.835 5.175 4.340 -0.000 0.000 0.279 54 L C 0.309 177.236 176.870 0.095 0.000 1.014 54 L CA -0.740 54.146 54.840 0.077 0.000 0.814 54 L CB 1.818 43.913 42.059 0.059 0.000 1.257 54 L HN 0.756 nan 8.230 nan 0.000 0.424 55 S N -1.325 114.435 115.700 0.100 0.000 2.625 55 S HA 0.288 4.758 4.470 -0.000 0.000 0.271 55 S C 0.436 175.109 174.600 0.122 0.000 1.161 55 S CA -0.001 58.271 58.200 0.120 0.000 0.820 55 S CB 1.582 64.880 63.200 0.163 0.000 1.137 55 S HN 0.702 nan 8.310 nan 0.000 0.470 56 T N -0.864 113.770 114.554 0.133 0.000 2.962 56 T HA 0.023 4.373 4.350 -0.000 0.000 0.270 56 T C 1.254 176.072 174.700 0.196 0.000 1.088 56 T CA 0.947 63.124 62.100 0.129 0.000 1.127 56 T CB -0.562 68.369 68.868 0.105 0.000 0.883 56 T HN 0.527 nan 8.240 nan 0.000 0.493 57 F N 2.345 122.321 119.950 0.042 0.000 2.092 57 F HA 0.448 4.975 4.527 0.000 0.000 0.286 57 F C 1.025 176.852 175.800 0.044 0.000 1.116 57 F CA -0.143 57.882 58.000 0.040 0.000 1.185 57 F CB 0.098 39.126 39.000 0.046 0.000 1.034 57 F HN -0.032 nan 8.300 nan 0.000 0.479 58 R N 0.190 120.619 120.500 -0.118 0.000 2.837 58 R HA 0.343 4.683 4.340 -0.000 0.000 0.271 58 R C -1.292 175.011 176.300 0.004 0.000 0.993 58 R CA -0.943 55.039 56.100 -0.197 0.000 0.931 58 R CB 1.598 31.683 30.300 -0.358 0.000 1.206 58 R HN 0.115 nan 8.270 nan 0.000 0.474 59 N N 0.791 119.504 118.700 0.022 0.000 2.384 59 N HA 0.332 5.072 4.740 -0.000 0.000 0.301 59 N C -1.583 174.020 175.510 0.155 0.000 1.133 59 N CA -0.383 52.714 53.050 0.077 0.000 0.853 59 N CB 1.894 40.405 38.487 0.040 0.000 1.241 59 N HN 0.422 nan 8.380 nan 0.000 0.502 60 Y N 0.016 120.317 120.300 0.002 0.000 2.421 60 Y HA 0.279 4.829 4.550 0.000 0.000 0.339 60 Y C -0.869 175.036 175.900 0.008 0.000 0.996 60 Y CA -0.769 57.335 58.100 0.006 0.000 1.046 60 Y CB 1.466 39.934 38.460 0.013 0.000 1.226 60 Y HN 0.511 nan 8.280 nan 0.000 0.445 61 E N 4.940 124.759 120.200 -0.635 0.000 2.210 61 E HA 0.659 5.009 4.350 -0.000 0.000 0.266 61 E C -2.092 174.189 176.600 -0.531 0.000 0.883 61 E CA -0.842 55.310 56.400 -0.412 0.000 0.761 61 E CB 1.981 31.548 29.700 -0.223 0.000 1.156 61 E HN 0.525 nan 8.360 nan 0.000 0.412 62 V N 5.049 124.830 119.914 -0.221 0.000 2.668 62 V HA 0.509 4.629 4.120 -0.000 0.000 0.304 62 V C -1.901 174.238 176.094 0.075 0.000 1.071 62 V CA -0.642 61.653 62.300 -0.008 0.000 0.894 62 V CB 1.956 33.891 31.823 0.187 0.000 1.008 62 V HN 0.737 nan 8.190 nan 0.000 0.425 63 N N 6.700 125.402 118.700 0.003 0.000 2.314 63 N HA 0.755 5.495 4.740 -0.000 0.000 0.294 63 N C -1.118 174.231 175.510 -0.270 0.000 1.029 63 N CA -0.097 52.871 53.050 -0.136 0.000 0.845 63 N CB 2.047 40.437 38.487 -0.162 0.000 1.321 63 N HN 0.742 nan 8.380 nan 0.000 0.481 64 F N -1.684 118.105 119.950 -0.268 0.000 2.668 64 F HA 0.684 5.211 4.527 -0.000 0.000 0.309 64 F C -1.456 174.282 175.800 -0.102 0.000 1.117 64 F CA -1.074 56.688 58.000 -0.396 0.000 0.951 64 F CB 0.805 39.618 39.000 -0.312 0.000 1.323 64 F HN 0.045 nan 8.300 nan 0.000 0.451 65 V N 3.453 123.438 119.914 0.118 0.000 2.513 65 V HA 0.353 4.473 4.120 -0.000 0.000 0.299 65 V C 0.245 176.494 176.094 0.258 0.000 1.035 65 V CA -0.958 61.442 62.300 0.168 0.000 0.889 65 V CB 1.771 33.637 31.823 0.072 0.000 0.988 65 V HN 0.637 nan 8.190 nan 0.000 0.440 66 I N 3.824 124.546 120.570 0.253 0.000 2.752 66 I HA 0.114 4.284 4.170 -0.000 0.000 0.289 66 I C 1.539 177.709 176.117 0.088 0.000 1.197 66 I CA 1.785 63.149 61.300 0.107 0.000 1.432 66 I CB -0.206 37.810 38.000 0.027 0.000 1.359 66 I HN 1.038 nan 8.210 nan 0.000 0.571 67 G N 5.201 114.018 108.800 0.029 0.000 2.179 67 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.260 67 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.260 67 G C 0.309 175.244 174.900 0.058 0.000 0.977 67 G CA 0.315 45.437 45.100 0.037 0.000 0.641 67 G HN 0.716 nan 8.290 nan 0.000 0.533 68 E N 0.836 121.092 120.200 0.093 0.000 2.073 68 E HA 0.462 4.811 4.350 -0.000 0.000 0.269 68 E C 0.113 176.830 176.600 0.196 0.000 0.917 68 E CA -0.604 55.866 56.400 0.116 0.000 0.757 68 E CB 0.448 30.211 29.700 0.104 0.000 1.111 68 E HN 0.432 nan 8.360 nan 0.000 0.410 69 E N 4.243 124.528 120.200 0.141 0.000 2.373 69 E HA 0.215 4.565 4.350 -0.000 0.000 0.267 69 E C -0.984 175.767 176.600 0.252 0.000 1.032 69 E CA -0.251 56.234 56.400 0.141 0.000 0.889 69 E CB 0.459 30.172 29.700 0.021 0.000 0.984 69 E HN 0.392 nan 8.360 nan 0.000 0.425 70 F N 0.551 120.498 119.950 -0.005 0.000 2.662 70 F HA 0.427 4.954 4.527 -0.000 0.000 0.312 70 F C -1.325 174.481 175.800 0.011 0.000 1.113 70 F CA -1.579 56.429 58.000 0.014 0.000 0.951 70 F CB 0.742 39.765 39.000 0.039 0.000 1.344 70 F HN 0.129 nan 8.300 nan 0.000 0.462 71 D N 1.677 122.107 120.400 0.050 0.000 2.317 71 D HA 0.212 4.852 4.640 -0.000 0.000 0.252 71 D C -0.748 175.542 176.300 -0.017 0.000 1.174 71 D CA 0.197 54.164 54.000 -0.055 0.000 0.866 71 D CB 1.178 41.992 40.800 0.024 0.000 1.127 71 D HN 0.710 nan 8.370 nan 0.000 0.467 72 E N 2.105 122.205 120.200 -0.167 0.000 2.166 72 E HA 0.230 4.580 4.350 -0.000 0.000 0.275 72 E C -1.039 175.594 176.600 0.055 0.000 0.941 72 E CA -0.895 55.502 56.400 -0.005 0.000 0.784 72 E CB 0.980 30.619 29.700 -0.102 0.000 1.115 72 E HN 0.080 nan 8.360 nan 0.000 0.399 73 Q N 2.620 122.495 119.800 0.126 0.000 2.372 73 Q HA 0.177 4.517 4.340 -0.000 0.000 0.259 73 Q C -0.614 175.510 176.000 0.207 0.000 0.993 73 Q CA -0.410 55.464 55.803 0.117 0.000 0.854 73 Q CB 1.250 30.043 28.738 0.092 0.000 1.231 73 Q HN 0.549 nan 8.270 nan 0.000 0.462 74 T N 0.970 115.618 114.554 0.157 0.000 3.624 74 T HA 0.234 4.584 4.350 -0.000 0.000 0.231 74 T C 0.323 175.087 174.700 0.107 0.000 0.865 74 T CA -0.574 61.617 62.100 0.151 0.000 0.926 74 T CB -0.324 68.534 68.868 -0.015 0.000 1.189 74 T HN 0.463 nan 8.240 nan 0.000 0.640 75 K N 0.912 121.438 120.400 0.210 0.000 2.484 75 K HA 0.341 4.661 4.320 -0.000 0.000 0.280 75 K C 1.527 178.199 176.600 0.121 0.000 1.013 75 K CA 1.353 57.719 56.287 0.132 0.000 1.029 75 K CB -0.457 32.117 32.500 0.123 0.000 0.902 75 K HN 0.536 nan 8.250 nan 0.000 0.481 76 G N 2.502 111.320 108.800 0.030 0.000 2.199 76 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.254 76 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.254 76 G C 0.027 174.895 174.900 -0.053 0.000 0.982 76 G CA 0.351 45.438 45.100 -0.021 0.000 0.632 76 G HN 0.438 nan 8.290 nan 0.000 0.529 77 L N 0.786 121.959 121.223 -0.082 0.000 3.013 77 L HA 0.415 4.755 4.340 -0.000 0.000 0.181 77 L C 2.114 178.946 176.870 -0.063 0.000 1.369 77 L CA 1.651 56.424 54.840 -0.112 0.000 1.743 77 L CB -0.471 41.446 42.059 -0.236 0.000 1.790 77 L HN 0.192 nan 8.230 nan 0.000 0.899 78 D N -2.083 118.277 120.400 -0.067 0.000 2.379 78 D HA -0.006 4.634 4.640 -0.000 0.000 0.208 78 D C 0.162 176.451 176.300 -0.019 0.000 1.065 78 D CA 0.056 54.033 54.000 -0.037 0.000 0.848 78 D CB -0.373 40.404 40.800 -0.039 0.000 0.949 78 D HN 0.341 nan 8.370 nan 0.000 0.509 79 N N 0.887 119.580 118.700 -0.012 0.000 2.714 79 N HA -0.197 4.543 4.740 -0.000 0.000 0.253 79 N C -1.096 174.421 175.510 0.011 0.000 1.024 79 N CA 0.397 53.455 53.050 0.012 0.000 0.726 79 N CB -1.018 37.476 38.487 0.013 0.000 0.908 79 N HN 0.416 nan 8.380 nan 0.000 0.542 80 R N -0.532 119.972 120.500 0.006 0.000 2.720 80 R HA 0.506 4.846 4.340 -0.000 0.000 0.272 80 R C -0.181 176.124 176.300 0.008 0.000 0.991 80 R CA -0.614 55.487 56.100 0.002 0.000 1.010 80 R CB 1.052 31.346 30.300 -0.010 0.000 1.141 80 R HN 0.095 nan 8.270 nan 0.000 0.494 81 T N 2.025 116.578 114.554 -0.001 0.000 2.771 81 T HA 0.370 4.720 4.350 -0.000 0.000 0.291 81 T C -0.091 174.589 174.700 -0.034 0.000 0.954 81 T CA -0.636 61.459 62.100 -0.009 0.000 1.045 81 T CB 0.923 69.787 68.868 -0.008 0.000 0.917 81 T HN 0.408 nan 8.240 nan 0.000 0.484 82 V N 0.496 120.374 119.914 -0.061 0.000 3.040 82 V HA 0.712 4.832 4.120 -0.000 0.000 0.312 82 V C -0.943 175.051 176.094 -0.166 0.000 1.115 82 V CA -1.351 60.888 62.300 -0.101 0.000 0.998 82 V CB 2.129 33.891 31.823 -0.102 0.000 1.042 82 V HN 0.529 nan 8.190 nan 0.000 0.433 83 K N 1.967 122.263 120.400 -0.173 0.000 2.264 83 K HA 0.530 4.850 4.320 -0.000 0.000 0.277 83 K C -0.416 175.999 176.600 -0.308 0.000 1.067 83 K CA -0.077 56.078 56.287 -0.221 0.000 0.900 83 K CB 1.316 33.733 32.500 -0.138 0.000 1.124 83 K HN 0.900 nan 8.250 nan 0.000 0.469 84 T N 3.237 117.471 114.554 -0.533 0.000 2.824 84 T HA 0.474 4.824 4.350 -0.000 0.000 0.280 84 T C -0.775 173.681 174.700 -0.407 0.000 0.995 84 T CA -0.618 61.131 62.100 -0.585 0.000 1.009 84 T CB 0.877 69.191 68.868 -0.924 0.000 0.955 84 T HN 0.289 nan 8.240 nan 0.000 0.452 85 L N 4.515 125.557 121.223 -0.302 0.000 2.439 85 L HA 0.678 5.018 4.340 -0.000 0.000 0.270 85 L C -1.368 175.298 176.870 -0.340 0.000 0.972 85 L CA -0.588 54.132 54.840 -0.200 0.000 0.836 85 L CB 1.670 43.639 42.059 -0.151 0.000 1.255 85 L HN 0.452 nan 8.230 nan 0.000 0.404 86 V N 4.996 124.693 119.914 -0.362 0.000 2.459 86 V HA 0.642 4.762 4.120 -0.000 0.000 0.295 86 V C -0.141 175.712 176.094 -0.401 0.000 1.029 86 V CA -0.666 61.281 62.300 -0.588 0.000 0.874 86 V CB 1.692 32.915 31.823 -1.000 0.000 0.985 86 V HN 0.758 nan 8.190 nan 0.000 0.438 87 K N 2.372 122.539 120.400 -0.389 0.000 2.433 87 K HA 0.541 4.861 4.320 -0.000 0.000 0.252 87 K C -1.438 175.001 176.600 -0.268 0.000 1.015 87 K CA -0.707 55.421 56.287 -0.265 0.000 0.860 87 K CB 2.266 34.698 32.500 -0.113 0.000 1.359 87 K HN 0.532 nan 8.250 nan 0.000 0.452 88 W N 0.966 122.275 121.300 0.016 0.000 2.251 88 W HA 0.157 4.817 4.660 -0.000 0.000 0.329 88 W C 0.143 176.675 176.519 0.023 0.000 1.234 88 W CA 0.246 57.621 57.345 0.049 0.000 1.228 88 W CB 0.685 30.200 29.460 0.091 0.000 1.135 88 W HN 0.396 nan 8.180 nan 0.000 0.576 89 D N 1.686 122.290 120.400 0.341 0.000 2.378 89 D HA 0.322 4.962 4.640 -0.000 0.000 0.265 89 D C 0.748 177.162 176.300 0.190 0.000 1.229 89 D CA 0.557 54.666 54.000 0.183 0.000 0.914 89 D CB 0.179 41.032 40.800 0.088 0.000 1.140 89 D HN 0.565 nan 8.370 nan 0.000 0.516 90 G N 4.263 113.153 108.800 0.149 0.000 2.596 90 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.304 90 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.304 90 G C 0.626 175.596 174.900 0.116 0.000 1.189 90 G CA 0.504 45.656 45.100 0.086 0.000 0.986 90 G HN 0.503 nan 8.290 nan 0.000 0.548 91 D N 2.046 122.531 120.400 0.141 0.000 2.340 91 D HA 0.223 4.863 4.640 -0.000 0.000 0.217 91 D C 0.999 177.628 176.300 0.547 0.000 1.081 91 D CA 0.554 54.670 54.000 0.193 0.000 0.842 91 D CB 0.243 41.112 40.800 0.114 0.000 0.934 91 D HN 0.460 nan 8.370 nan 0.000 0.511 92 K N 0.368 121.093 120.400 0.542 0.000 2.118 92 K HA 0.491 4.811 4.320 -0.000 0.000 0.254 92 K C -0.083 176.826 176.600 0.514 0.000 0.961 92 K CA -0.718 55.914 56.287 0.574 0.000 0.876 92 K CB 2.199 34.883 32.500 0.306 0.000 1.077 92 K HN -0.136 nan 8.250 nan 0.000 0.440 93 L N 2.118 123.527 121.223 0.309 0.000 2.289 93 L HA 0.382 4.722 4.340 -0.000 0.000 0.285 93 L C -0.624 176.192 176.870 -0.090 0.000 1.049 93 L CA -0.987 53.798 54.840 -0.091 0.000 0.804 93 L CB 1.391 43.286 42.059 -0.275 0.000 1.195 93 L HN 0.245 nan 8.230 nan 0.000 0.428 94 V N 2.580 122.333 119.914 -0.268 0.000 2.483 94 V HA 0.272 4.392 4.120 -0.000 0.000 0.297 94 V C -0.504 175.238 176.094 -0.588 0.000 1.027 94 V CA -0.597 61.521 62.300 -0.304 0.000 0.855 94 V CB 1.892 33.627 31.823 -0.146 0.000 0.995 94 V HN 0.900 nan 8.190 nan 0.000 0.424 95 C N 6.443 125.201 119.300 -0.903 0.000 2.351 95 C HA 0.833 5.293 4.460 -0.000 0.000 0.326 95 C C -0.215 174.357 174.990 -0.698 0.000 1.272 95 C CA -0.186 58.160 59.018 -1.121 0.000 1.650 95 C CB 0.748 27.064 27.740 -2.374 0.000 2.257 95 C HN 0.706 nan 8.230 nan 0.000 0.505 96 V N 6.861 126.487 119.914 -0.480 0.000 2.459 96 V HA 0.436 4.556 4.120 -0.000 0.000 0.295 96 V C -0.277 175.639 176.094 -0.298 0.000 1.029 96 V CA -0.203 61.918 62.300 -0.298 0.000 0.874 96 V CB 1.611 33.320 31.823 -0.191 0.000 0.985 96 V HN 0.885 nan 8.190 nan 0.000 0.438 97 Q N 4.196 123.855 119.800 -0.235 0.000 2.462 97 Q HA 0.367 4.707 4.340 -0.000 0.000 0.247 97 Q C -0.577 175.342 176.000 -0.135 0.000 1.044 97 Q CA -0.471 55.214 55.803 -0.197 0.000 0.803 97 Q CB 1.569 30.215 28.738 -0.154 0.000 1.190 97 Q HN 0.507 nan 8.270 nan 0.000 0.507 98 K N 1.621 121.940 120.400 -0.134 0.000 2.322 98 K HA 0.549 4.869 4.320 -0.000 0.000 0.283 98 K C 0.094 176.646 176.600 -0.079 0.000 1.042 98 K CA 0.132 56.363 56.287 -0.094 0.000 0.958 98 K CB 1.271 33.716 32.500 -0.091 0.000 0.984 98 K HN 0.822 nan 8.250 nan 0.000 0.473 99 G N 1.589 110.355 108.800 -0.056 0.000 2.392 99 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.260 99 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.260 99 G C 0.284 175.165 174.900 -0.032 0.000 1.226 99 G CA -0.340 44.733 45.100 -0.046 0.000 0.913 99 G HN 0.461 nan 8.290 nan 0.000 0.483 100 E N 0.212 120.396 120.200 -0.026 0.000 2.077 100 E HA -0.023 4.327 4.350 -0.000 0.000 0.193 100 E C 0.774 177.364 176.600 -0.016 0.000 0.989 100 E CA 1.239 57.628 56.400 -0.019 0.000 0.800 100 E CB 0.000 29.691 29.700 -0.016 0.000 0.746 100 E HN 0.246 nan 8.360 nan 0.000 0.452 101 K N 1.891 122.281 120.400 -0.016 0.000 2.249 101 K HA 0.153 4.473 4.320 -0.000 0.000 0.280 101 K C -0.334 176.262 176.600 -0.006 0.000 1.033 101 K CA -0.022 56.260 56.287 -0.009 0.000 0.946 101 K CB 1.073 33.568 32.500 -0.009 0.000 1.005 101 K HN 0.232 nan 8.250 nan 0.000 0.469 102 E N 1.297 121.498 120.200 0.002 0.000 2.343 102 E HA 0.001 4.351 4.350 -0.000 0.000 0.269 102 E C 0.166 176.784 176.600 0.030 0.000 1.047 102 E CA -0.217 56.187 56.400 0.007 0.000 0.874 102 E CB 0.409 30.110 29.700 0.003 0.000 1.033 102 E HN 0.527 nan 8.360 nan 0.000 0.409 103 N N 1.954 120.676 118.700 0.037 0.000 2.725 103 N HA -0.242 4.498 4.740 -0.000 0.000 0.251 103 N C -0.880 174.754 175.510 0.207 0.000 1.031 103 N CA 0.145 53.250 53.050 0.092 0.000 0.720 103 N CB -0.271 38.248 38.487 0.055 0.000 0.930 103 N HN 0.374 nan 8.380 nan 0.000 0.543 104 R N 0.541 121.096 120.500 0.091 0.000 2.346 104 R HA 0.626 4.966 4.340 -0.000 0.000 0.311 104 R C 0.365 176.552 176.300 -0.188 0.000 0.983 104 R CA 0.340 56.426 56.100 -0.023 0.000 0.880 104 R CB 1.391 31.667 30.300 -0.041 0.000 1.100 104 R HN 0.337 nan 8.270 nan 0.000 0.453 105 G N 3.277 111.742 108.800 -0.558 0.000 2.336 105 G HA2 0.261 4.221 3.960 -0.000 0.000 0.286 105 G HA3 0.261 4.221 3.960 -0.000 0.000 0.286 105 G C -2.096 172.430 174.900 -0.623 0.000 1.269 105 G CA -0.427 44.319 45.100 -0.590 0.000 0.873 105 G HN 0.658 nan 8.290 nan 0.000 0.494 106 W N -0.989 120.090 121.300 -0.368 0.000 3.005 106 W HA 0.809 5.469 4.660 -0.000 0.000 0.343 106 W C -1.691 174.820 176.519 -0.013 0.000 1.243 106 W CA -1.086 56.159 57.345 -0.167 0.000 1.186 106 W CB 1.570 30.952 29.460 -0.130 0.000 1.453 106 W HN 0.809 nan 8.180 nan 0.000 0.575 107 K N 1.581 122.288 120.400 0.512 0.000 2.482 107 K HA 0.391 4.711 4.320 -0.000 0.000 0.251 107 K C -1.465 175.508 176.600 0.620 0.000 0.936 107 K CA -0.333 56.227 56.287 0.455 0.000 0.791 107 K CB 3.120 35.830 32.500 0.351 0.000 1.213 107 K HN 0.565 nan 8.250 nan 0.000 0.428 108 Q N 4.021 124.179 119.800 0.597 0.000 2.331 108 Q HA 0.592 4.931 4.340 -0.000 0.000 0.272 108 Q C -1.996 174.417 176.000 0.688 0.000 1.062 108 Q CA -0.758 55.317 55.803 0.453 0.000 0.806 108 Q CB 1.442 30.291 28.738 0.184 0.000 1.312 108 Q HN 0.683 nan 8.270 nan 0.000 0.431 109 W N 2.790 124.312 121.300 0.369 0.000 3.005 109 W HA 0.689 5.349 4.660 -0.000 0.000 0.343 109 W C -2.129 174.540 176.519 0.249 0.000 1.243 109 W CA -0.943 56.636 57.345 0.390 0.000 1.186 109 W CB 0.652 30.254 29.460 0.237 0.000 1.453 109 W HN 0.436 nan 8.180 nan 0.000 0.575 110 I N 2.109 122.822 120.570 0.238 0.000 2.441 110 I HA 0.302 4.472 4.170 -0.000 0.000 0.295 110 I C -0.563 175.700 176.117 0.243 0.000 0.994 110 I CA -1.090 60.254 61.300 0.073 0.000 1.144 110 I CB 1.871 39.802 38.000 -0.114 0.000 1.314 110 I HN 0.464 nan 8.210 nan 0.000 0.445 111 E N 4.780 125.131 120.200 0.252 0.000 2.182 111 E HA 0.527 4.877 4.350 -0.000 0.000 0.258 111 E C 0.444 177.166 176.600 0.202 0.000 0.879 111 E CA -0.450 56.092 56.400 0.237 0.000 0.754 111 E CB 1.774 31.621 29.700 0.245 0.000 1.162 111 E HN 0.851 nan 8.360 nan 0.000 0.419 112 G N 4.528 113.420 108.800 0.154 0.000 2.561 112 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.289 112 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.289 112 G C 0.350 175.350 174.900 0.168 0.000 1.169 112 G CA 0.501 45.683 45.100 0.137 0.000 0.980 112 G HN 0.741 nan 8.290 nan 0.000 0.550 113 D N 0.904 121.408 120.400 0.173 0.000 2.427 113 D HA 0.340 4.979 4.640 -0.000 0.000 0.224 113 D C 0.738 177.245 176.300 0.344 0.000 1.157 113 D CA -0.057 54.081 54.000 0.229 0.000 0.828 113 D CB -0.223 40.649 40.800 0.121 0.000 0.974 113 D HN 0.536 nan 8.370 nan 0.000 0.498 114 L N 0.696 122.089 121.223 0.284 0.000 2.313 114 L HA 0.391 4.731 4.340 -0.000 0.000 0.283 114 L C -0.538 176.399 176.870 0.112 0.000 1.013 114 L CA -1.351 53.619 54.840 0.218 0.000 0.816 114 L CB 2.056 44.183 42.059 0.115 0.000 1.236 114 L HN -0.010 nan 8.230 nan 0.000 0.419 115 L N 3.263 124.460 121.223 -0.045 0.000 2.276 115 L HA 0.380 4.720 4.340 -0.000 0.000 0.286 115 L C -0.614 176.094 176.870 -0.271 0.000 1.061 115 L CA 0.216 54.852 54.840 -0.340 0.000 0.807 115 L CB 0.566 42.130 42.059 -0.824 0.000 1.177 115 L HN 0.401 nan 8.230 nan 0.000 0.429 116 H N 4.639 123.406 119.070 -0.505 0.000 2.457 116 H HA 0.693 5.249 4.556 -0.000 0.000 0.335 116 H C -1.108 173.860 175.328 -0.600 0.000 1.115 116 H CA -0.447 55.192 56.048 -0.682 0.000 1.219 116 H CB 1.799 30.578 29.762 -1.639 0.000 1.471 116 H HN 0.565 nan 8.280 nan 0.000 0.491 117 L N 2.013 123.146 121.223 -0.150 0.000 2.406 117 L HA 0.389 4.728 4.340 -0.000 0.000 0.272 117 L C -0.823 176.093 176.870 0.077 0.000 0.980 117 L CA -0.331 54.498 54.840 -0.019 0.000 0.831 117 L CB 1.756 43.827 42.059 0.019 0.000 1.253 117 L HN 0.653 nan 8.230 nan 0.000 0.406 118 E N 4.934 125.243 120.200 0.181 0.000 2.134 118 E HA 0.551 4.901 4.350 -0.000 0.000 0.278 118 E C -1.142 175.618 176.600 0.265 0.000 0.959 118 E CA -0.353 56.181 56.400 0.223 0.000 0.783 118 E CB 1.223 31.112 29.700 0.315 0.000 1.095 118 E HN 0.573 nan 8.360 nan 0.000 0.399 119 I N 4.121 124.821 120.570 0.217 0.000 2.404 119 I HA 0.325 4.495 4.170 -0.000 0.000 0.293 119 I C -0.604 175.622 176.117 0.182 0.000 0.992 119 I CA -0.863 60.544 61.300 0.179 0.000 1.149 119 I CB 1.157 39.248 38.000 0.152 0.000 1.315 119 I HN 0.573 nan 8.210 nan 0.000 0.446 120 H N 3.494 122.651 119.070 0.144 0.000 2.768 120 H HA 0.781 5.337 4.556 -0.000 0.000 0.371 120 H C -1.384 173.982 175.328 0.064 0.000 1.151 120 H CA -1.104 54.998 56.048 0.090 0.000 1.165 120 H CB 1.881 31.682 29.762 0.066 0.000 1.722 120 H HN 0.659 nan 8.280 nan 0.000 0.543 121 C N 4.009 123.419 119.300 0.184 0.000 2.811 121 C HA 0.399 4.859 4.460 -0.000 0.000 0.352 121 C C 0.120 175.170 174.990 0.099 0.000 1.098 121 C CA 0.065 59.150 59.018 0.112 0.000 1.295 121 C CB 0.034 27.802 27.740 0.046 0.000 1.758 121 C HN 1.212 nan 8.230 nan 0.000 0.488 122 Q N 2.051 121.898 119.800 0.079 0.000 1.932 122 Q HA -0.297 4.043 4.340 -0.000 0.000 0.407 122 Q C 0.111 176.139 176.000 0.046 0.000 0.787 122 Q CA 2.180 58.011 55.803 0.047 0.000 0.852 122 Q CB -0.693 28.062 28.738 0.029 0.000 3.472 122 Q HN 0.963 nan 8.270 nan 0.000 0.793 123 D N 0.477 120.897 120.400 0.033 0.000 2.358 123 D HA 0.117 4.757 4.640 -0.000 0.000 0.224 123 D C -0.362 175.962 176.300 0.041 0.000 1.123 123 D CA 0.234 54.250 54.000 0.025 0.000 0.833 123 D CB 0.329 41.137 40.800 0.013 0.000 0.946 123 D HN 0.048 nan 8.370 nan 0.000 0.505 124 K N 0.290 120.729 120.400 0.064 0.000 2.156 124 K HA 0.616 4.936 4.320 -0.000 0.000 0.254 124 K C -0.546 176.126 176.600 0.120 0.000 0.950 124 K CA -1.046 55.287 56.287 0.077 0.000 0.849 124 K CB 2.954 35.492 32.500 0.064 0.000 1.100 124 K HN -0.119 nan 8.250 nan 0.000 0.434 125 V N 0.918 120.906 119.914 0.124 0.000 2.686 125 V HA 0.263 4.383 4.120 -0.000 0.000 0.306 125 V C -0.725 175.469 176.094 0.167 0.000 1.065 125 V CA -1.097 61.300 62.300 0.163 0.000 0.894 125 V CB 2.097 34.005 31.823 0.141 0.000 1.004 125 V HN 0.953 nan 8.190 nan 0.000 0.424 126 C N 4.808 124.225 119.300 0.195 0.000 2.351 126 C HA 0.704 5.164 4.460 -0.000 0.000 0.326 126 C C -0.229 174.896 174.990 0.226 0.000 1.272 126 C CA -0.247 58.896 59.018 0.208 0.000 1.650 126 C CB 0.185 28.078 27.740 0.255 0.000 2.257 126 C HN 1.081 nan 8.230 nan 0.000 0.505 127 H N 3.882 123.008 119.070 0.094 0.000 2.539 127 H HA 0.453 5.009 4.556 -0.000 0.000 0.332 127 H C -0.509 174.796 175.328 -0.039 0.000 1.031 127 H CA -0.391 55.700 56.048 0.073 0.000 1.206 127 H CB 0.836 30.668 29.762 0.116 0.000 1.446 127 H HN 0.789 nan 8.280 nan 0.000 0.496 128 Q N 3.549 123.457 119.800 0.180 0.000 2.345 128 Q HA 0.508 4.848 4.340 -0.000 0.000 0.268 128 Q C -1.236 174.621 176.000 -0.238 0.000 1.054 128 Q CA -1.189 54.517 55.803 -0.162 0.000 0.835 128 Q CB 3.364 31.971 28.738 -0.219 0.000 1.339 128 Q HN 0.337 nan 8.270 nan 0.000 0.447 129 V N 2.313 121.901 119.914 -0.544 0.000 2.656 129 V HA 0.578 4.698 4.120 -0.000 0.000 0.307 129 V C -1.202 174.542 176.094 -0.584 0.000 1.051 129 V CA -0.729 61.251 62.300 -0.533 0.000 0.893 129 V CB 1.233 32.730 31.823 -0.544 0.000 0.999 129 V HN 0.578 nan 8.190 nan 0.000 0.426 130 F N 2.074 121.905 119.950 -0.200 0.000 2.551 130 F HA 0.601 5.128 4.527 -0.000 0.000 0.316 130 F C 0.045 175.913 175.800 0.114 0.000 1.089 130 F CA -0.870 57.119 58.000 -0.018 0.000 0.915 130 F CB 2.008 41.043 39.000 0.057 0.000 1.186 130 F HN 0.296 nan 8.300 nan 0.000 0.456 131 K N 2.452 123.035 120.400 0.305 0.000 2.185 131 K HA 0.321 4.641 4.320 -0.000 0.000 0.269 131 K C -0.507 176.232 176.600 0.231 0.000 0.987 131 K CA -0.781 55.652 56.287 0.243 0.000 0.865 131 K CB 1.152 33.712 32.500 0.101 0.000 1.090 131 K HN 0.661 nan 8.250 nan 0.000 0.450 132 K N 3.395 123.857 120.400 0.104 0.000 2.416 132 K HA -0.070 4.250 4.320 -0.000 0.000 0.283 132 K C 0.494 176.942 176.600 -0.253 0.000 1.037 132 K CA 0.232 56.282 56.287 -0.396 0.000 0.995 132 K CB 0.778 32.902 32.500 -0.626 0.000 0.938 132 K HN 0.499 nan 8.250 nan 0.000 0.475 133 K N 3.164 123.385 120.400 -0.298 0.000 2.216 133 K HA 0.028 4.348 4.320 -0.000 0.000 0.207 133 K C -0.081 176.399 176.600 -0.201 0.000 1.041 133 K CA 0.955 57.137 56.287 -0.176 0.000 0.966 133 K CB 0.166 32.601 32.500 -0.108 0.000 0.955 133 K HN 0.790 nan 8.250 nan 0.000 0.468 134 N N 0.000 118.546 118.700 -0.257 0.000 1.763 134 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 134 N CA 0.000 52.914 53.050 -0.226 0.000 0.885 134 N CB 0.000 38.405 38.487 -0.137 0.000 1.341 134 N HN 0.000 nan 8.380 nan 0.000 0.667