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 1pa7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAVNVYSTSV TSDNLSRHDM LAWINESLQL NLTKIEQLCS GAAYCQFMDM DATA SEQUENCE LFPGSIALKK VKFQAKLEHE YIQNFKILQA GFKRMGVDKI IPVDKLVKGK DATA SEQUENCE FQDNFEFVQW FKKFFDANYD GKDYDPVAAR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.215 176.300 -0.141 0.000 1.140 1 M CA 0.000 55.217 55.300 -0.139 0.000 0.988 1 M CB 0.000 32.562 32.600 -0.063 0.000 1.302 2 A N 1.978 124.688 122.820 -0.184 0.000 2.366 2 A HA 0.634 4.952 4.320 -0.004 0.000 0.249 2 A C -0.031 177.573 177.584 0.032 0.000 1.084 2 A CA -0.420 51.589 52.037 -0.046 0.000 0.794 2 A CB 0.341 19.383 19.000 0.069 0.000 1.034 2 A HN 0.616 nan 8.150 nan 0.000 0.491 3 V N 3.579 123.510 119.914 0.027 0.000 2.455 3 V HA 0.080 4.197 4.120 -0.004 0.000 0.273 3 V C 0.326 176.452 176.094 0.053 0.000 1.045 3 V CA -0.559 61.743 62.300 0.004 0.000 0.976 3 V CB 0.188 31.970 31.823 -0.069 0.000 0.993 3 V HN 0.823 nan 8.190 nan 0.000 0.475 4 N N 3.234 121.968 118.700 0.056 0.000 2.513 4 N HA 0.458 5.195 4.740 -0.004 0.000 0.274 4 N C -0.690 174.711 175.510 -0.182 0.000 1.189 4 N CA -0.246 52.775 53.050 -0.048 0.000 0.975 4 N CB 2.152 40.544 38.487 -0.157 0.000 1.157 4 N HN 0.394 nan 8.380 nan 0.000 0.465 5 V N 2.699 122.464 119.914 -0.248 0.000 2.487 5 V HA 0.397 4.514 4.120 -0.004 0.000 0.298 5 V C -0.965 174.993 176.094 -0.225 0.000 1.028 5 V CA -0.623 61.587 62.300 -0.150 0.000 0.860 5 V CB 0.606 32.370 31.823 -0.099 0.000 0.991 5 V HN 0.503 nan 8.190 nan 0.000 0.427 6 Y N 1.389 121.796 120.300 0.179 0.000 2.621 6 Y HA 0.361 4.910 4.550 -0.001 0.000 0.334 6 Y C 1.683 177.647 175.900 0.108 0.000 1.074 6 Y CA -0.686 57.491 58.100 0.129 0.000 1.149 6 Y CB 1.701 40.200 38.460 0.066 0.000 1.302 6 Y HN 0.483 nan 8.280 nan 0.000 0.501 7 S N -0.434 115.410 115.700 0.241 0.000 2.419 7 S HA -0.164 4.303 4.470 -0.004 0.000 0.233 7 S C 1.693 176.363 174.600 0.117 0.000 1.016 7 S CA 1.865 60.152 58.200 0.144 0.000 0.974 7 S CB -0.526 62.733 63.200 0.099 0.000 0.786 7 S HN 0.882 nan 8.310 nan 0.000 0.492 8 T N -0.609 114.026 114.554 0.135 0.000 3.100 8 T HA 0.185 4.532 4.350 -0.004 0.000 0.253 8 T C 0.714 175.468 174.700 0.090 0.000 1.118 8 T CA -0.124 62.026 62.100 0.084 0.000 1.058 8 T CB -0.129 68.767 68.868 0.047 0.000 0.953 8 T HN 0.078 nan 8.240 nan 0.000 0.515 9 S N 1.605 117.387 115.700 0.138 0.000 2.560 9 S HA 0.330 4.797 4.470 -0.004 0.000 0.284 9 S C 0.176 174.802 174.600 0.044 0.000 1.327 9 S CA -0.669 57.591 58.200 0.100 0.000 1.055 9 S CB 0.926 64.192 63.200 0.111 0.000 0.868 9 S HN 0.290 nan 8.310 nan 0.000 0.506 10 V N 4.193 124.119 119.914 0.021 0.000 2.432 10 V HA 0.428 4.545 4.120 -0.004 0.000 0.271 10 V C 0.772 176.852 176.094 -0.023 0.000 1.046 10 V CA -0.205 62.094 62.300 -0.001 0.000 0.945 10 V CB 0.404 32.224 31.823 -0.005 0.000 0.992 10 V HN 1.087 nan 8.190 nan 0.000 0.471 11 T N 1.266 115.799 114.554 -0.035 0.000 2.864 11 T HA 0.546 4.893 4.350 -0.004 0.000 0.289 11 T C 0.026 174.686 174.700 -0.067 0.000 1.082 11 T CA -0.721 61.340 62.100 -0.066 0.000 1.009 11 T CB 1.644 70.460 68.868 -0.086 0.000 1.234 11 T HN 0.408 nan 8.240 nan 0.000 0.526 12 S N 1.124 116.770 115.700 -0.090 0.000 2.572 12 S HA 0.193 4.661 4.470 -0.004 0.000 0.267 12 S C 0.025 174.579 174.600 -0.077 0.000 1.361 12 S CA -0.417 57.733 58.200 -0.084 0.000 1.009 12 S CB -0.172 62.964 63.200 -0.107 0.000 0.888 12 S HN 0.742 nan 8.310 nan 0.000 0.553 13 D N 1.758 122.122 120.400 -0.059 0.000 2.400 13 D HA 0.104 4.741 4.640 -0.004 0.000 0.238 13 D C 0.236 176.497 176.300 -0.066 0.000 1.157 13 D CA 0.084 54.056 54.000 -0.047 0.000 0.889 13 D CB 0.093 40.878 40.800 -0.025 0.000 1.199 13 D HN 0.312 nan 8.370 nan 0.000 0.436 14 N N 0.268 118.933 118.700 -0.058 0.000 2.395 14 N HA 0.054 4.791 4.740 -0.004 0.000 0.246 14 N C -0.234 175.256 175.510 -0.033 0.000 1.246 14 N CA 0.120 53.126 53.050 -0.075 0.000 0.879 14 N CB 0.336 38.779 38.487 -0.073 0.000 1.098 14 N HN 0.259 nan 8.380 nan 0.000 0.444 15 L N 0.621 121.824 121.223 -0.034 0.000 2.379 15 L HA 0.333 4.670 4.340 -0.004 0.000 0.269 15 L C 0.892 177.881 176.870 0.198 0.000 1.084 15 L CA -0.845 54.030 54.840 0.058 0.000 0.802 15 L CB 1.041 43.128 42.059 0.047 0.000 1.175 15 L HN 0.612 nan 8.230 nan 0.000 0.448 16 S N 1.648 117.483 115.700 0.226 0.000 2.580 16 S HA 0.044 4.511 4.470 -0.004 0.000 0.266 16 S C 1.085 175.931 174.600 0.408 0.000 1.354 16 S CA -0.403 57.984 58.200 0.312 0.000 1.008 16 S CB 0.955 64.287 63.200 0.220 0.000 0.898 16 S HN 0.777 nan 8.310 nan 0.000 0.555 17 R N 0.673 121.387 120.500 0.356 0.000 2.091 17 R HA -0.233 4.105 4.340 -0.004 0.000 0.238 17 R C 2.132 178.563 176.300 0.217 0.000 1.136 17 R CA 2.211 58.438 56.100 0.210 0.000 0.959 17 R CB -1.133 29.132 30.300 -0.059 0.000 0.856 17 R HN 0.987 nan 8.270 nan 0.000 0.437 18 H N 0.574 119.714 119.070 0.117 0.000 2.319 18 H HA -0.124 4.430 4.556 -0.004 0.000 0.299 18 H C 1.436 176.838 175.328 0.123 0.000 1.092 18 H CA 2.425 58.531 56.048 0.096 0.000 1.302 18 H CB -0.117 29.686 29.762 0.068 0.000 1.373 18 H HN 0.298 nan 8.280 nan 0.000 0.497 19 D N -0.399 120.158 120.400 0.260 0.000 2.183 19 D HA -0.112 4.525 4.640 -0.004 0.000 0.203 19 D C 2.142 178.553 176.300 0.185 0.000 0.969 19 D CA 0.889 55.012 54.000 0.205 0.000 0.842 19 D CB -0.254 40.665 40.800 0.198 0.000 0.957 19 D HN 0.388 nan 8.370 nan 0.000 0.484 20 M N 0.164 119.905 119.600 0.234 0.000 2.099 20 M HA -0.039 4.439 4.480 -0.004 0.000 0.262 20 M C 1.850 178.321 176.300 0.284 0.000 1.067 20 M CA 1.221 56.707 55.300 0.311 0.000 1.124 20 M CB -0.299 32.537 32.600 0.394 0.000 1.353 20 M HN -0.070 nan 8.290 nan 0.000 0.410 21 L N -0.575 120.742 121.223 0.156 0.000 2.083 21 L HA -0.157 4.180 4.340 -0.004 0.000 0.209 21 L C 2.510 179.381 176.870 0.000 0.000 1.083 21 L CA 1.106 55.978 54.840 0.053 0.000 0.752 21 L CB -1.099 40.955 42.059 -0.008 0.000 0.899 21 L HN 0.417 nan 8.230 nan 0.000 0.433 22 A N -0.444 122.358 122.820 -0.029 0.000 1.902 22 A HA -0.279 4.039 4.320 -0.004 0.000 0.217 22 A C 1.994 179.624 177.584 0.078 0.000 1.181 22 A CA 1.705 53.729 52.037 -0.021 0.000 0.623 22 A CB -1.010 17.969 19.000 -0.035 0.000 0.818 22 A HN 0.649 nan 8.150 nan 0.000 0.443 23 W N 0.730 122.016 121.300 -0.022 0.000 2.355 23 W HA -0.152 4.506 4.660 -0.004 0.000 0.309 23 W C 1.706 178.247 176.519 0.036 0.000 1.206 23 W CA 1.782 59.116 57.345 -0.019 0.000 1.284 23 W CB -0.537 28.885 29.460 -0.064 0.000 1.145 23 W HN 0.289 nan 8.180 nan 0.000 0.502 24 I N 1.272 121.707 120.570 -0.225 0.000 2.127 24 I HA -0.397 3.770 4.170 -0.004 0.000 0.241 24 I C 2.269 178.202 176.117 -0.307 0.000 1.075 24 I CA 1.858 62.935 61.300 -0.371 0.000 1.334 24 I CB -0.855 37.038 38.000 -0.177 0.000 1.040 24 I HN 0.035 nan 8.210 nan 0.000 0.405 25 N N 0.569 119.163 118.700 -0.176 0.000 2.188 25 N HA -0.148 4.590 4.740 -0.004 0.000 0.184 25 N C 1.767 177.196 175.510 -0.135 0.000 1.018 25 N CA 1.245 54.206 53.050 -0.148 0.000 0.858 25 N CB -0.185 38.243 38.487 -0.099 0.000 0.989 25 N HN 0.459 nan 8.380 nan 0.000 0.426 26 E N -0.093 120.045 120.200 -0.103 0.000 2.158 26 E HA 0.061 4.409 4.350 -0.004 0.000 0.191 26 E C 1.692 178.244 176.600 -0.081 0.000 0.982 26 E CA 0.692 57.055 56.400 -0.062 0.000 0.823 26 E CB 0.109 29.808 29.700 -0.002 0.000 0.766 26 E HN 0.194 nan 8.360 nan 0.000 0.468 27 S N 0.625 116.231 115.700 -0.156 0.000 2.395 27 S HA 0.056 4.523 4.470 -0.004 0.000 0.225 27 S C 1.691 176.181 174.600 -0.184 0.000 1.027 27 S CA 0.614 58.726 58.200 -0.147 0.000 0.965 27 S CB 0.178 63.236 63.200 -0.237 0.000 0.812 27 S HN 0.165 nan 8.310 nan 0.000 0.482 28 L N 0.937 121.972 121.223 -0.313 0.000 2.693 28 L HA 0.269 4.606 4.340 -0.004 0.000 0.235 28 L C -0.199 176.538 176.870 -0.221 0.000 1.127 28 L CA 0.027 54.673 54.840 -0.323 0.000 0.914 28 L CB -0.177 41.546 42.059 -0.561 0.000 1.193 28 L HN 0.208 nan 8.230 nan 0.000 0.502 29 Q N 1.111 120.810 119.800 -0.169 0.000 2.453 29 Q HA -0.179 4.158 4.340 -0.004 0.000 0.330 29 Q C -0.643 175.270 176.000 -0.145 0.000 1.417 29 Q CA 0.596 56.319 55.803 -0.134 0.000 0.902 29 Q CB -1.569 27.099 28.738 -0.117 0.000 1.154 29 Q HN 0.489 nan 8.270 nan 0.000 0.395 30 L N -0.280 120.852 121.223 -0.153 0.000 2.271 30 L HA 0.527 4.864 4.340 -0.004 0.000 0.265 30 L C 0.839 177.644 176.870 -0.107 0.000 1.013 30 L CA -0.672 54.083 54.840 -0.141 0.000 0.820 30 L CB 1.500 43.452 42.059 -0.178 0.000 1.352 30 L HN 0.238 nan 8.230 nan 0.000 0.443 31 N N 0.715 119.361 118.700 -0.090 0.000 2.622 31 N HA 0.242 4.979 4.740 -0.004 0.000 0.304 31 N C -1.217 174.257 175.510 -0.059 0.000 1.844 31 N CA -0.406 52.603 53.050 -0.067 0.000 0.886 31 N CB 0.551 39.006 38.487 -0.053 0.000 1.366 31 N HN 0.305 nan 8.380 nan 0.000 0.491 32 L N 1.241 122.421 121.223 -0.070 0.000 2.490 32 L HA 0.084 4.421 4.340 -0.004 0.000 0.274 32 L C 1.961 178.811 176.870 -0.035 0.000 1.201 32 L CA 0.837 55.645 54.840 -0.055 0.000 0.869 32 L CB 1.091 43.111 42.059 -0.065 0.000 1.123 32 L HN 0.303 nan 8.230 nan 0.000 0.484 33 T N -1.770 112.773 114.554 -0.018 0.000 3.001 33 T HA 0.274 4.621 4.350 -0.004 0.000 0.251 33 T C 0.508 175.216 174.700 0.013 0.000 1.040 33 T CA -0.122 61.974 62.100 -0.006 0.000 0.985 33 T CB 0.148 69.014 68.868 -0.004 0.000 1.011 33 T HN 0.409 nan 8.240 nan 0.000 0.509 34 K N 0.516 120.931 120.400 0.024 0.000 2.501 34 K HA 0.485 4.802 4.320 -0.004 0.000 0.252 34 K C 0.179 176.828 176.600 0.082 0.000 0.934 34 K CA -0.917 55.409 56.287 0.064 0.000 0.797 34 K CB 2.159 34.698 32.500 0.064 0.000 1.270 34 K HN -0.220 nan 8.250 nan 0.000 0.431 35 I N 2.448 123.105 120.570 0.145 0.000 2.335 35 I HA -0.266 3.902 4.170 -0.004 0.000 0.251 35 I C 2.192 178.356 176.117 0.080 0.000 1.129 35 I CA 1.772 63.140 61.300 0.113 0.000 1.402 35 I CB -0.625 37.404 38.000 0.049 0.000 1.069 35 I HN 0.783 nan 8.210 nan 0.000 0.424 36 E N 0.961 121.229 120.200 0.114 0.000 2.409 36 E HA -0.231 4.116 4.350 -0.004 0.000 0.198 36 E C 1.583 178.191 176.600 0.014 0.000 1.024 36 E CA 0.678 57.125 56.400 0.078 0.000 0.861 36 E CB -0.507 29.264 29.700 0.119 0.000 0.788 36 E HN 0.599 nan 8.360 nan 0.000 0.521 37 Q N 0.501 120.296 119.800 -0.008 0.000 2.364 37 Q HA 0.022 4.359 4.340 -0.004 0.000 0.207 37 Q C 2.144 178.056 176.000 -0.148 0.000 0.970 37 Q CA 0.580 56.338 55.803 -0.076 0.000 0.888 37 Q CB -0.203 28.500 28.738 -0.058 0.000 0.951 37 Q HN 0.341 nan 8.270 nan 0.000 0.469 38 L N 0.435 121.593 121.223 -0.109 0.000 2.456 38 L HA -0.160 4.178 4.340 -0.004 0.000 0.224 38 L C 2.530 179.350 176.870 -0.084 0.000 1.148 38 L CA 0.328 55.065 54.840 -0.171 0.000 0.825 38 L CB -0.714 41.291 42.059 -0.089 0.000 0.937 38 L HN 0.512 nan 8.230 nan 0.000 0.450 39 C N -1.871 117.373 119.300 -0.092 0.000 2.409 39 C HA -0.116 4.341 4.460 -0.004 0.000 0.284 39 C C 3.018 177.795 174.990 -0.356 0.000 1.354 39 C CA 0.446 59.406 59.018 -0.097 0.000 1.787 39 C CB -1.515 26.121 27.740 -0.174 0.000 1.900 39 C HN 0.650 nan 8.230 nan 0.000 0.520 40 S N 0.410 115.725 115.700 -0.642 0.000 2.489 40 S HA 0.304 4.771 4.470 -0.004 0.000 0.228 40 S C 1.881 176.232 174.600 -0.415 0.000 0.995 40 S CA 1.471 59.230 58.200 -0.735 0.000 0.934 40 S CB -0.935 61.973 63.200 -0.487 0.000 0.771 40 S HN 1.834 nan 8.310 nan 0.000 0.522 41 G N 0.811 109.278 108.800 -0.555 0.000 2.212 41 G HA2 -0.314 3.643 3.960 -0.004 0.000 0.266 41 G HA3 -0.314 3.643 3.960 -0.004 0.000 0.266 41 G C 1.089 175.661 174.900 -0.548 0.000 0.978 41 G CA 0.433 44.955 45.100 -0.963 0.000 0.632 41 G HN 1.257 nan 8.290 nan 0.000 0.537 42 A N 0.386 122.964 122.820 -0.404 0.000 1.897 42 A HA 0.485 4.802 4.320 -0.004 0.000 0.215 42 A C 2.835 180.298 177.584 -0.201 0.000 1.181 42 A CA 2.562 54.419 52.037 -0.299 0.000 0.620 42 A CB -0.847 18.022 19.000 -0.218 0.000 0.821 42 A HN 1.751 nan 8.150 nan 0.000 0.443 43 A N -1.025 121.602 122.820 -0.321 0.000 1.902 43 A HA -0.074 4.244 4.320 -0.004 0.000 0.217 43 A C 2.061 179.454 177.584 -0.319 0.000 1.181 43 A CA 1.619 53.410 52.037 -0.409 0.000 0.623 43 A CB -0.846 17.842 19.000 -0.520 0.000 0.818 43 A HN 0.550 nan 8.150 nan 0.000 0.443 44 Y N -0.374 119.810 120.300 -0.193 0.000 2.181 44 Y HA -0.244 4.304 4.550 -0.003 0.000 0.288 44 Y C 2.891 178.823 175.900 0.055 0.000 1.146 44 Y CA 0.571 58.558 58.100 -0.188 0.000 1.164 44 Y CB -1.435 36.841 38.460 -0.307 0.000 0.982 44 Y HN 0.376 nan 8.280 nan 0.000 0.515 45 C N -0.509 118.848 119.300 0.094 0.000 2.429 45 C HA -0.210 4.247 4.460 -0.004 0.000 0.277 45 C C 2.758 177.868 174.990 0.200 0.000 1.262 45 C CA 1.073 60.165 59.018 0.123 0.000 1.733 45 C CB -0.972 26.751 27.740 -0.029 0.000 2.010 45 C HN 0.568 nan 8.230 nan 0.000 0.483 46 Q N -0.819 119.060 119.800 0.132 0.000 2.119 46 Q HA -0.106 4.231 4.340 -0.004 0.000 0.201 46 Q C 2.014 178.059 176.000 0.075 0.000 0.972 46 Q CA 1.448 57.321 55.803 0.115 0.000 0.847 46 Q CB -0.258 28.485 28.738 0.008 0.000 0.903 46 Q HN 0.749 nan 8.270 nan 0.000 0.433 47 F N -0.161 119.879 119.950 0.151 0.000 2.171 47 F HA -0.242 4.282 4.527 -0.004 0.000 0.300 47 F C 2.424 178.459 175.800 0.392 0.000 1.090 47 F CA 0.414 58.573 58.000 0.266 0.000 1.293 47 F CB 0.011 39.314 39.000 0.504 0.000 1.013 47 F HN 0.139 nan 8.300 nan 0.000 0.486 48 M N -0.052 119.951 119.600 0.673 0.000 2.117 48 M HA -0.234 4.243 4.480 -0.004 0.000 0.262 48 M C 1.817 178.349 176.300 0.386 0.000 1.065 48 M CA 1.675 57.337 55.300 0.604 0.000 1.114 48 M CB -1.094 31.887 32.600 0.635 0.000 1.361 48 M HN 0.121 nan 8.290 nan 0.000 0.408 49 D N -0.184 120.387 120.400 0.284 0.000 2.144 49 D HA -0.183 4.454 4.640 -0.004 0.000 0.199 49 D C 2.090 178.414 176.300 0.039 0.000 0.984 49 D CA 1.200 55.330 54.000 0.216 0.000 0.834 49 D CB -0.021 40.939 40.800 0.266 0.000 0.955 49 D HN 0.301 nan 8.370 nan 0.000 0.465 50 M N -0.409 119.041 119.600 -0.250 0.000 2.132 50 M HA -0.104 4.373 4.480 -0.004 0.000 0.263 50 M C 1.769 177.958 176.300 -0.185 0.000 1.065 50 M CA 1.188 56.122 55.300 -0.609 0.000 1.122 50 M CB -0.001 32.165 32.600 -0.723 0.000 1.365 50 M HN 0.125 nan 8.290 nan 0.000 0.411 51 L N -0.828 120.296 121.223 -0.165 0.000 2.027 51 L HA -0.068 4.270 4.340 -0.004 0.000 0.206 51 L C 0.191 176.620 176.870 -0.735 0.000 1.074 51 L CA 1.017 55.505 54.840 -0.588 0.000 0.745 51 L CB -0.178 41.340 42.059 -0.901 0.000 0.898 51 L HN 0.232 nan 8.230 nan 0.000 0.433 52 F N -0.841 119.162 119.950 0.088 0.000 2.769 52 F HA 0.340 4.864 4.527 -0.004 0.000 0.358 52 F C -2.369 173.502 175.800 0.118 0.000 1.285 52 F CA -2.155 55.899 58.000 0.091 0.000 1.199 52 F CB 0.444 39.507 39.000 0.105 0.000 1.558 52 F HN -0.267 nan 8.300 nan 0.000 0.583 53 P HA 0.131 nan 4.420 nan 0.000 0.263 53 P C 0.941 178.362 177.300 0.202 0.000 1.195 53 P CA 1.205 64.436 63.100 0.217 0.000 0.762 53 P CB 0.794 32.610 31.700 0.193 0.000 0.799 54 G N 2.684 111.601 108.800 0.195 0.000 2.175 54 G HA2 -0.297 3.660 3.960 -0.004 0.000 0.244 54 G HA3 -0.297 3.660 3.960 -0.004 0.000 0.244 54 G C 1.172 176.172 174.900 0.166 0.000 0.982 54 G CA 0.459 45.655 45.100 0.160 0.000 0.641 54 G HN 0.574 nan 8.290 nan 0.000 0.527 55 S N -0.809 115.019 115.700 0.215 0.000 2.481 55 S HA 0.406 4.873 4.470 -0.004 0.000 0.231 55 S C 0.946 175.666 174.600 0.199 0.000 0.996 55 S CA 0.724 59.052 58.200 0.212 0.000 0.942 55 S CB 0.354 63.733 63.200 0.298 0.000 0.768 55 S HN 0.427 nan 8.310 nan 0.000 0.520 56 I N 1.431 122.119 120.570 0.198 0.000 2.569 56 I HA 0.498 4.665 4.170 -0.004 0.000 0.296 56 I C 0.111 176.308 176.117 0.133 0.000 1.028 56 I CA -1.092 60.311 61.300 0.172 0.000 1.082 56 I CB 1.458 39.579 38.000 0.202 0.000 1.264 56 I HN 0.181 nan 8.210 nan 0.000 0.429 57 A N 6.702 129.580 122.820 0.098 0.000 2.981 57 A HA 0.271 4.589 4.320 -0.004 0.000 0.280 57 A C 1.281 178.908 177.584 0.072 0.000 1.743 57 A CA -0.102 51.981 52.037 0.076 0.000 1.430 57 A CB -0.560 18.471 19.000 0.052 0.000 1.085 57 A HN 0.805 nan 8.150 nan 0.000 0.597 58 L N 1.482 122.773 121.223 0.114 0.000 2.046 58 L HA -0.204 4.134 4.340 -0.004 0.000 0.208 58 L C 2.828 179.791 176.870 0.154 0.000 1.077 58 L CA 1.843 56.780 54.840 0.162 0.000 0.747 58 L CB -0.224 41.969 42.059 0.224 0.000 0.896 58 L HN 0.861 nan 8.230 nan 0.000 0.432 59 K N 0.436 120.906 120.400 0.118 0.000 2.360 59 K HA -0.230 4.087 4.320 -0.004 0.000 0.201 59 K C 1.656 178.286 176.600 0.049 0.000 1.046 59 K CA 1.516 57.858 56.287 0.092 0.000 0.940 59 K CB -0.131 32.411 32.500 0.070 0.000 0.748 59 K HN 0.231 nan 8.250 nan 0.000 0.465 60 K N 0.861 121.272 120.400 0.017 0.000 2.379 60 K HA 0.139 4.456 4.320 -0.004 0.000 0.194 60 K C -0.083 176.460 176.600 -0.095 0.000 1.031 60 K CA -0.144 56.130 56.287 -0.021 0.000 1.037 60 K CB 0.711 33.206 32.500 -0.008 0.000 0.824 60 K HN -0.085 nan 8.250 nan 0.000 0.516 61 V N 2.574 122.379 119.914 -0.182 0.000 2.637 61 V HA 0.004 4.121 4.120 -0.004 0.000 0.296 61 V C 0.135 175.915 176.094 -0.523 0.000 1.046 61 V CA 0.083 62.117 62.300 -0.443 0.000 1.066 61 V CB 0.970 32.339 31.823 -0.757 0.000 0.968 61 V HN 0.121 nan 8.190 nan 0.000 0.483 62 K N 4.662 124.811 120.400 -0.419 0.000 2.244 62 K HA 0.311 4.628 4.320 -0.004 0.000 0.263 62 K C 0.078 176.493 176.600 -0.307 0.000 1.103 62 K CA -0.117 56.014 56.287 -0.260 0.000 0.966 62 K CB 0.320 32.738 32.500 -0.138 0.000 1.429 62 K HN 0.510 nan 8.250 nan 0.000 0.434 63 F N 0.868 120.793 119.950 -0.042 0.000 2.407 63 F HA -0.087 4.437 4.527 -0.004 0.000 0.299 63 F C 1.573 177.343 175.800 -0.050 0.000 1.097 63 F CA 0.789 58.753 58.000 -0.060 0.000 1.422 63 F CB 0.304 39.266 39.000 -0.064 0.000 1.067 63 F HN 0.382 nan 8.300 nan 0.000 0.539 64 Q N 0.342 120.207 119.800 0.108 0.000 2.201 64 Q HA 0.378 4.715 4.340 -0.004 0.000 0.236 64 Q C 0.289 176.315 176.000 0.043 0.000 0.857 64 Q CA -0.188 55.654 55.803 0.065 0.000 1.025 64 Q CB 0.047 28.818 28.738 0.054 0.000 1.124 64 Q HN 0.183 nan 8.270 nan 0.000 0.473 65 A N 0.982 123.828 122.820 0.044 0.000 2.540 65 A HA 0.138 4.455 4.320 -0.004 0.000 0.239 65 A C 0.719 178.410 177.584 0.179 0.000 1.061 65 A CA 0.398 52.478 52.037 0.072 0.000 0.758 65 A CB 0.349 19.430 19.000 0.135 0.000 0.991 65 A HN 0.209 nan 8.150 nan 0.000 0.502 66 K N 0.677 121.100 120.400 0.039 0.000 2.517 66 K HA 0.344 4.661 4.320 -0.004 0.000 0.210 66 K C -0.677 175.792 176.600 -0.217 0.000 1.166 66 K CA 0.181 56.497 56.287 0.048 0.000 1.030 66 K CB 0.510 33.025 32.500 0.024 0.000 0.974 66 K HN 0.668 nan 8.250 nan 0.000 0.585 67 L N 0.519 121.410 121.223 -0.553 0.000 2.346 67 L HA 0.378 4.715 4.340 -0.004 0.000 0.274 67 L C 1.262 177.482 176.870 -1.084 0.000 1.007 67 L CA -0.597 53.880 54.840 -0.605 0.000 0.818 67 L CB 1.910 43.753 42.059 -0.360 0.000 1.284 67 L HN 0.018 nan 8.230 nan 0.000 0.424 68 E N 1.383 121.160 120.200 -0.705 0.000 2.130 68 E HA -0.276 4.072 4.350 -0.004 0.000 0.196 68 E C 1.772 178.210 176.600 -0.270 0.000 0.998 68 E CA 1.881 57.990 56.400 -0.484 0.000 0.806 68 E CB 0.082 29.721 29.700 -0.102 0.000 0.738 68 E HN 0.799 nan 8.360 nan 0.000 0.459 69 H N -0.342 118.605 119.070 -0.205 0.000 2.423 69 H HA -0.048 4.505 4.556 -0.005 0.000 0.297 69 H C 1.478 176.762 175.328 -0.074 0.000 1.075 69 H CA 1.409 57.397 56.048 -0.099 0.000 1.342 69 H CB -0.184 29.530 29.762 -0.079 0.000 1.395 69 H HN 0.299 nan 8.280 nan 0.000 0.530 70 E N 0.501 120.295 120.200 -0.677 0.000 2.106 70 E HA -0.131 4.217 4.350 -0.004 0.000 0.192 70 E C 1.957 178.529 176.600 -0.046 0.000 0.984 70 E CA 0.878 57.060 56.400 -0.364 0.000 0.806 70 E CB -0.137 29.319 29.700 -0.407 0.000 0.750 70 E HN 0.441 nan 8.360 nan 0.000 0.458 71 Y N 0.721 120.966 120.300 -0.092 0.000 2.165 71 Y HA -0.178 4.369 4.550 -0.005 0.000 0.286 71 Y C 2.158 178.134 175.900 0.127 0.000 1.155 71 Y CA 0.444 58.557 58.100 0.020 0.000 1.164 71 Y CB -0.763 37.751 38.460 0.090 0.000 0.978 71 Y HN 0.060 nan 8.280 nan 0.000 0.513 72 I N -0.133 120.582 120.570 0.240 0.000 2.226 72 I HA -0.339 3.828 4.170 -0.004 0.000 0.245 72 I C 2.354 178.552 176.117 0.136 0.000 1.100 72 I CA 1.332 62.744 61.300 0.187 0.000 1.374 72 I CB -0.439 37.624 38.000 0.104 0.000 1.057 72 I HN 0.276 nan 8.210 nan 0.000 0.413 73 Q N 0.401 120.245 119.800 0.074 0.000 2.096 73 Q HA -0.218 4.119 4.340 -0.004 0.000 0.204 73 Q C 2.008 178.009 176.000 0.003 0.000 0.982 73 Q CA 1.529 57.351 55.803 0.032 0.000 0.850 73 Q CB -0.223 28.517 28.738 0.003 0.000 0.901 73 Q HN 0.505 nan 8.270 nan 0.000 0.422 74 N N 0.175 118.858 118.700 -0.029 0.000 2.120 74 N HA -0.122 4.615 4.740 -0.004 0.000 0.188 74 N C 1.453 176.868 175.510 -0.158 0.000 1.024 74 N CA 1.113 54.076 53.050 -0.145 0.000 0.852 74 N CB -0.342 37.998 38.487 -0.246 0.000 1.003 74 N HN 0.157 nan 8.380 nan 0.000 0.424 75 F N 1.599 121.521 119.950 -0.047 0.000 2.234 75 F HA -0.015 4.510 4.527 -0.005 0.000 0.299 75 F C 2.135 177.880 175.800 -0.092 0.000 1.087 75 F CA 0.962 58.911 58.000 -0.084 0.000 1.340 75 F CB -0.024 38.917 39.000 -0.099 0.000 1.031 75 F HN -0.009 nan 8.300 nan 0.000 0.500 76 K N 0.068 120.531 120.400 0.106 0.000 2.097 76 K HA -0.119 4.199 4.320 -0.004 0.000 0.205 76 K C 2.037 178.650 176.600 0.022 0.000 1.050 76 K CA 1.327 57.643 56.287 0.048 0.000 0.938 76 K CB -0.307 32.217 32.500 0.040 0.000 0.718 76 K HN 0.254 nan 8.250 nan 0.000 0.442 77 I N 0.955 121.526 120.570 0.002 0.000 2.226 77 I HA -0.289 3.879 4.170 -0.004 0.000 0.245 77 I C 2.290 178.412 176.117 0.008 0.000 1.100 77 I CA 0.736 62.036 61.300 -0.000 0.000 1.374 77 I CB -0.185 37.796 38.000 -0.031 0.000 1.057 77 I HN 0.109 nan 8.210 nan 0.000 0.413 78 L N 0.551 121.751 121.223 -0.039 0.000 2.042 78 L HA -0.266 4.072 4.340 -0.004 0.000 0.210 78 L C 2.510 179.297 176.870 -0.139 0.000 1.076 78 L CA 1.907 56.701 54.840 -0.077 0.000 0.749 78 L CB -0.640 41.318 42.059 -0.168 0.000 0.893 78 L HN 0.242 nan 8.230 nan 0.000 0.432 79 Q N -0.912 118.825 119.800 -0.104 0.000 2.084 79 Q HA -0.189 4.149 4.340 -0.004 0.000 0.202 79 Q C 2.244 178.287 176.000 0.072 0.000 0.978 79 Q CA 1.613 57.382 55.803 -0.055 0.000 0.844 79 Q CB -0.363 28.365 28.738 -0.017 0.000 0.898 79 Q HN 0.703 nan 8.270 nan 0.000 0.426 80 A N 0.735 123.596 122.820 0.068 0.000 1.933 80 A HA -0.102 4.215 4.320 -0.004 0.000 0.218 80 A C 2.243 179.913 177.584 0.143 0.000 1.175 80 A CA 1.575 53.668 52.037 0.093 0.000 0.628 80 A CB -1.024 18.018 19.000 0.069 0.000 0.814 80 A HN 0.486 nan 8.150 nan 0.000 0.444 81 G N -1.342 107.568 108.800 0.183 0.000 2.402 81 G HA2 -0.171 3.786 3.960 -0.004 0.000 0.216 81 G HA3 -0.171 3.786 3.960 -0.004 0.000 0.216 81 G C 1.492 176.625 174.900 0.388 0.000 1.162 81 G CA 0.893 46.157 45.100 0.273 0.000 0.777 81 G HN 0.509 nan 8.290 nan 0.000 0.539 82 F N 0.860 120.896 119.950 0.143 0.000 2.126 82 F HA -0.070 4.455 4.527 -0.004 0.000 0.299 82 F C 2.786 178.623 175.800 0.063 0.000 1.096 82 F CA 1.365 59.431 58.000 0.110 0.000 1.255 82 F CB 0.056 39.111 39.000 0.091 0.000 0.997 82 F HN 0.114 nan 8.300 nan 0.000 0.479 83 K N 0.895 121.445 120.400 0.251 0.000 2.057 83 K HA -0.226 4.091 4.320 -0.004 0.000 0.207 83 K C 2.226 178.880 176.600 0.089 0.000 1.049 83 K CA 1.307 57.675 56.287 0.136 0.000 0.931 83 K CB -0.200 32.363 32.500 0.106 0.000 0.714 83 K HN 0.066 nan 8.250 nan 0.000 0.440 84 R N -0.250 120.308 120.500 0.096 0.000 2.105 84 R HA -0.083 4.254 4.340 -0.004 0.000 0.239 84 R C 1.470 177.772 176.300 0.003 0.000 1.135 84 R CA 1.517 57.650 56.100 0.055 0.000 0.967 84 R CB 0.043 30.387 30.300 0.074 0.000 0.861 84 R HN 0.204 nan 8.270 nan 0.000 0.442 85 M N -0.572 119.022 119.600 -0.011 0.000 2.428 85 M HA 0.244 4.721 4.480 -0.004 0.000 0.239 85 M C 0.855 177.091 176.300 -0.106 0.000 1.121 85 M CA 0.677 55.891 55.300 -0.143 0.000 1.019 85 M CB 0.480 32.926 32.600 -0.257 0.000 1.485 85 M HN 0.441 nan 8.290 nan 0.000 0.484 86 G N 1.175 109.956 108.800 -0.031 0.000 2.147 86 G HA2 -0.185 3.772 3.960 -0.004 0.000 0.244 86 G HA3 -0.185 3.772 3.960 -0.004 0.000 0.244 86 G C 0.006 174.891 174.900 -0.024 0.000 1.005 86 G CA 0.054 45.144 45.100 -0.017 0.000 0.713 86 G HN 0.342 nan 8.290 nan 0.000 0.515 87 V N 1.520 121.395 119.914 -0.065 0.000 2.455 87 V HA 0.371 4.489 4.120 -0.004 0.000 0.273 87 V C 1.115 177.138 176.094 -0.119 0.000 1.045 87 V CA 0.424 62.603 62.300 -0.202 0.000 0.976 87 V CB 1.442 32.849 31.823 -0.694 0.000 0.993 87 V HN 0.499 nan 8.190 nan 0.000 0.475 88 D N 2.415 122.764 120.400 -0.084 0.000 2.340 88 D HA 0.041 4.678 4.640 -0.004 0.000 0.217 88 D C 0.598 176.869 176.300 -0.049 0.000 1.081 88 D CA -0.461 53.533 54.000 -0.011 0.000 0.842 88 D CB 0.146 40.987 40.800 0.067 0.000 0.934 88 D HN 0.367 nan 8.370 nan 0.000 0.511 89 K N 1.120 121.422 120.400 -0.163 0.000 2.412 89 K HA 0.181 4.499 4.320 -0.004 0.000 0.281 89 K C -0.247 176.302 176.600 -0.085 0.000 1.027 89 K CA -0.204 55.914 56.287 -0.283 0.000 0.989 89 K CB 0.270 32.315 32.500 -0.758 0.000 0.935 89 K HN 0.083 nan 8.250 nan 0.000 0.475 90 I N 6.437 126.938 120.570 -0.115 0.000 2.352 90 I HA 0.150 4.318 4.170 -0.004 0.000 0.290 90 I C 0.174 176.234 176.117 -0.095 0.000 1.036 90 I CA -0.422 60.839 61.300 -0.065 0.000 1.336 90 I CB 0.614 38.572 38.000 -0.070 0.000 1.407 90 I HN 0.485 nan 8.210 nan 0.000 0.497 91 I N 8.912 129.421 120.570 -0.103 0.000 2.352 91 I HA 0.195 4.362 4.170 -0.004 0.000 0.290 91 I C -1.721 174.190 176.117 -0.343 0.000 1.036 91 I CA -1.629 59.510 61.300 -0.269 0.000 1.336 91 I CB 0.813 38.609 38.000 -0.339 0.000 1.407 91 I HN 0.382 nan 8.210 nan 0.000 0.497 92 P HA 0.089 nan 4.420 nan 0.000 0.230 92 P C 0.986 178.021 177.300 -0.441 0.000 1.791 92 P CA -0.075 62.834 63.100 -0.318 0.000 1.020 92 P CB 0.431 31.998 31.700 -0.221 0.000 1.977 93 V N 2.110 121.734 119.914 -0.485 0.000 2.255 93 V HA -0.290 3.827 4.120 -0.004 0.000 0.247 93 V C 2.514 178.355 176.094 -0.422 0.000 1.051 93 V CA 2.624 64.538 62.300 -0.643 0.000 1.018 93 V CB -0.993 30.563 31.823 -0.445 0.000 0.641 93 V HN 0.395 nan 8.190 nan 0.000 0.445 94 D N 0.506 120.758 120.400 -0.246 0.000 2.158 94 D HA -0.258 4.379 4.640 -0.004 0.000 0.197 94 D C 1.903 178.124 176.300 -0.131 0.000 0.995 94 D CA 1.707 55.620 54.000 -0.147 0.000 0.846 94 D CB -0.422 40.319 40.800 -0.098 0.000 0.941 94 D HN 0.439 nan 8.370 nan 0.000 0.456 95 K N -0.013 120.291 120.400 -0.159 0.000 2.031 95 K HA 0.085 4.402 4.320 -0.004 0.000 0.205 95 K C 2.533 179.058 176.600 -0.124 0.000 1.049 95 K CA 0.634 56.852 56.287 -0.114 0.000 0.939 95 K CB -0.106 32.333 32.500 -0.102 0.000 0.717 95 K HN 0.160 nan 8.250 nan 0.000 0.438 96 L N 1.250 122.328 121.223 -0.241 0.000 2.083 96 L HA -0.156 4.182 4.340 -0.004 0.000 0.209 96 L C 2.409 179.221 176.870 -0.096 0.000 1.083 96 L CA 0.942 55.654 54.840 -0.215 0.000 0.752 96 L CB -0.801 40.982 42.059 -0.459 0.000 0.899 96 L HN 0.102 nan 8.230 nan 0.000 0.433 97 V N -3.413 116.439 119.914 -0.104 0.000 3.078 97 V HA -0.121 3.997 4.120 -0.004 0.000 0.265 97 V C 2.185 178.378 176.094 0.166 0.000 1.122 97 V CA 1.094 63.463 62.300 0.115 0.000 1.141 97 V CB -0.735 31.193 31.823 0.175 0.000 0.735 97 V HN 0.332 nan 8.190 nan 0.000 0.498 98 K N 1.542 121.985 120.400 0.073 0.000 2.365 98 K HA 0.158 4.476 4.320 -0.004 0.000 0.199 98 K C 1.651 178.309 176.600 0.096 0.000 1.045 98 K CA 0.835 57.171 56.287 0.081 0.000 0.962 98 K CB -0.683 31.842 32.500 0.042 0.000 0.759 98 K HN 0.992 nan 8.250 nan 0.000 0.469 99 G N 2.369 111.219 108.800 0.083 0.000 2.182 99 G HA2 -0.217 3.741 3.960 -0.004 0.000 0.248 99 G HA3 -0.217 3.741 3.960 -0.004 0.000 0.248 99 G C -0.299 174.654 174.900 0.088 0.000 1.042 99 G CA 0.035 45.182 45.100 0.079 0.000 0.775 99 G HN 0.102 nan 8.290 nan 0.000 0.501 100 K N -0.789 119.664 120.400 0.088 0.000 2.118 100 K HA 0.586 4.903 4.320 -0.004 0.000 0.254 100 K C 0.819 177.509 176.600 0.150 0.000 0.961 100 K CA -1.333 55.026 56.287 0.120 0.000 0.876 100 K CB 1.064 33.625 32.500 0.101 0.000 1.077 100 K HN 0.077 nan 8.250 nan 0.000 0.440 101 F N 2.109 122.095 119.950 0.060 0.000 2.084 101 F HA -0.208 4.317 4.527 -0.004 0.000 0.296 101 F C 1.975 177.856 175.800 0.136 0.000 1.111 101 F CA 1.690 59.731 58.000 0.068 0.000 1.224 101 F CB 0.297 39.305 39.000 0.014 0.000 0.991 101 F HN 0.430 nan 8.300 nan 0.000 0.471 102 Q N 0.344 120.264 119.800 0.200 0.000 2.046 102 Q HA -0.191 4.147 4.340 -0.004 0.000 0.200 102 Q C 1.935 177.981 176.000 0.076 0.000 0.975 102 Q CA 1.748 57.645 55.803 0.158 0.000 0.836 102 Q CB -0.743 28.129 28.738 0.224 0.000 0.896 102 Q HN 0.468 nan 8.270 nan 0.000 0.428 103 D N 0.604 121.047 120.400 0.073 0.000 2.117 103 D HA -0.112 4.525 4.640 -0.004 0.000 0.197 103 D C 1.620 177.975 176.300 0.090 0.000 0.987 103 D CA 0.711 54.750 54.000 0.065 0.000 0.829 103 D CB -0.217 40.602 40.800 0.033 0.000 0.961 103 D HN 0.224 nan 8.370 nan 0.000 0.460 104 N N -0.064 118.677 118.700 0.069 0.000 2.188 104 N HA -0.118 4.619 4.740 -0.004 0.000 0.184 104 N C 1.842 177.461 175.510 0.182 0.000 1.018 104 N CA 0.381 53.513 53.050 0.136 0.000 0.858 104 N CB -0.316 38.228 38.487 0.096 0.000 0.989 104 N HN 0.231 nan 8.380 nan 0.000 0.426 105 F N 2.049 121.858 119.950 -0.235 0.000 2.146 105 F HA -0.143 4.382 4.527 -0.004 0.000 0.298 105 F C 2.645 178.436 175.800 -0.014 0.000 1.096 105 F CA 0.946 58.799 58.000 -0.245 0.000 1.275 105 F CB 0.143 38.747 39.000 -0.661 0.000 1.008 105 F HN 0.067 nan 8.300 nan 0.000 0.480 106 E N -0.063 120.163 120.200 0.043 0.000 2.058 106 E HA -0.319 4.028 4.350 -0.004 0.000 0.194 106 E C 2.125 178.797 176.600 0.121 0.000 0.997 106 E CA 1.736 58.153 56.400 0.028 0.000 0.801 106 E CB -0.453 29.294 29.700 0.080 0.000 0.746 106 E HN 0.478 nan 8.360 nan 0.000 0.450 107 F N 0.464 120.464 119.950 0.084 0.000 2.146 107 F HA -0.127 4.397 4.527 -0.005 0.000 0.298 107 F C 2.145 178.123 175.800 0.296 0.000 1.096 107 F CA 1.161 59.263 58.000 0.171 0.000 1.275 107 F CB -0.326 38.739 39.000 0.109 0.000 1.008 107 F HN -0.046 nan 8.300 nan 0.000 0.480 108 V N 0.546 120.640 119.914 0.301 0.000 2.515 108 V HA -0.226 3.891 4.120 -0.004 0.000 0.250 108 V C 2.246 178.395 176.094 0.092 0.000 1.058 108 V CA 1.815 64.306 62.300 0.318 0.000 1.064 108 V CB -0.349 31.741 31.823 0.444 0.000 0.675 108 V HN 0.383 nan 8.190 nan 0.000 0.461 109 Q N -1.232 118.520 119.800 -0.080 0.000 2.084 109 Q HA -0.265 4.072 4.340 -0.004 0.000 0.202 109 Q C 1.879 177.806 176.000 -0.123 0.000 0.978 109 Q CA 2.363 58.059 55.803 -0.178 0.000 0.844 109 Q CB -0.482 28.088 28.738 -0.280 0.000 0.898 109 Q HN 0.905 nan 8.270 nan 0.000 0.426 110 W N 0.653 121.829 121.300 -0.206 0.000 2.355 110 W HA -0.224 4.434 4.660 -0.005 0.000 0.309 110 W C 1.987 178.377 176.519 -0.216 0.000 1.206 110 W CA 1.285 58.495 57.345 -0.225 0.000 1.284 110 W CB -0.659 28.640 29.460 -0.268 0.000 1.145 110 W HN 0.097 nan 8.180 nan 0.000 0.502 111 F N 2.067 121.712 119.950 -0.509 0.000 2.134 111 F HA -0.206 4.319 4.527 -0.004 0.000 0.299 111 F C 2.445 178.014 175.800 -0.385 0.000 1.097 111 F CA 2.519 60.177 58.000 -0.570 0.000 1.264 111 F CB -0.647 38.230 39.000 -0.205 0.000 1.001 111 F HN -0.151 nan 8.300 nan 0.000 0.479 112 K N 0.918 121.186 120.400 -0.220 0.000 2.097 112 K HA -0.173 4.144 4.320 -0.004 0.000 0.206 112 K C 1.860 178.140 176.600 -0.535 0.000 1.049 112 K CA 1.747 57.699 56.287 -0.558 0.000 0.933 112 K CB -0.300 31.791 32.500 -0.682 0.000 0.717 112 K HN 0.228 nan 8.250 nan 0.000 0.442 113 K N -0.729 119.367 120.400 -0.507 0.000 2.057 113 K HA -0.104 4.214 4.320 -0.004 0.000 0.206 113 K C 2.065 178.350 176.600 -0.524 0.000 1.050 113 K CA 1.561 57.573 56.287 -0.458 0.000 0.935 113 K CB -0.361 31.906 32.500 -0.389 0.000 0.715 113 K HN 0.186 nan 8.250 nan 0.000 0.439 114 F N 0.912 120.282 119.950 -0.966 0.000 2.102 114 F HA -0.238 4.286 4.527 -0.005 0.000 0.298 114 F C 2.032 177.441 175.800 -0.651 0.000 1.105 114 F CA 1.242 58.673 58.000 -0.949 0.000 1.239 114 F CB -0.273 37.790 39.000 -1.562 0.000 0.991 114 F HN -0.041 nan 8.300 nan 0.000 0.474 115 F N 1.649 121.057 119.950 -0.903 0.000 2.069 115 F HA -0.254 4.270 4.527 -0.004 0.000 0.298 115 F C 2.171 177.652 175.800 -0.532 0.000 1.113 115 F CA 2.267 59.833 58.000 -0.723 0.000 1.214 115 F CB -0.739 37.967 39.000 -0.491 0.000 0.978 115 F HN -0.043 nan 8.300 nan 0.000 0.474 116 D N 0.355 120.575 120.400 -0.299 0.000 2.178 116 D HA -0.140 4.497 4.640 -0.004 0.000 0.201 116 D C 2.263 178.371 176.300 -0.320 0.000 0.980 116 D CA 1.359 55.209 54.000 -0.249 0.000 0.842 116 D CB -0.603 40.061 40.800 -0.227 0.000 0.948 116 D HN 0.396 nan 8.370 nan 0.000 0.472 117 A N 0.032 122.615 122.820 -0.394 0.000 2.119 117 A HA -0.093 4.224 4.320 -0.004 0.000 0.217 117 A C 1.691 179.049 177.584 -0.377 0.000 1.153 117 A CA 1.189 53.022 52.037 -0.340 0.000 0.692 117 A CB -0.275 18.535 19.000 -0.317 0.000 0.799 117 A HN 0.197 nan 8.150 nan 0.000 0.458 118 N N -2.896 115.474 118.700 -0.550 0.000 2.257 118 N HA 0.140 4.877 4.740 -0.004 0.000 0.200 118 N C -0.138 175.041 175.510 -0.552 0.000 1.163 118 N CA -0.308 52.421 53.050 -0.535 0.000 0.891 118 N CB 0.280 38.330 38.487 -0.729 0.000 1.067 118 N HN 0.425 nan 8.380 nan 0.000 0.497 119 Y N 2.732 122.554 120.300 -0.797 0.000 2.526 119 Y HA 0.013 4.561 4.550 -0.005 0.000 0.330 119 Y C 0.674 176.327 175.900 -0.413 0.000 1.156 119 Y CA -0.838 56.804 58.100 -0.763 0.000 1.419 119 Y CB 0.523 38.400 38.460 -0.971 0.000 1.250 119 Y HN 0.180 nan 8.280 nan 0.000 0.540 120 D N 2.341 122.289 120.400 -0.753 0.000 2.349 120 D HA 0.144 4.782 4.640 -0.004 0.000 0.214 120 D C 1.526 177.385 176.300 -0.735 0.000 1.063 120 D CA 0.558 54.206 54.000 -0.587 0.000 0.847 120 D CB -0.086 40.516 40.800 -0.331 0.000 0.933 120 D HN 0.866 nan 8.370 nan 0.000 0.513 121 G N 1.212 109.115 108.800 -1.495 0.000 2.176 121 G HA2 -0.322 3.635 3.960 -0.004 0.000 0.253 121 G HA3 -0.322 3.635 3.960 -0.004 0.000 0.253 121 G C 0.188 174.890 174.900 -0.330 0.000 0.979 121 G CA 0.182 44.755 45.100 -0.879 0.000 0.641 121 G HN 0.741 nan 8.290 nan 0.000 0.530 122 K N 0.872 121.129 120.400 -0.238 0.000 2.414 122 K HA 0.373 4.690 4.320 -0.004 0.000 0.272 122 K C -0.462 176.260 176.600 0.204 0.000 0.993 122 K CA -0.188 56.117 56.287 0.030 0.000 0.964 122 K CB 0.842 33.379 32.500 0.062 0.000 0.925 122 K HN 0.052 nan 8.250 nan 0.000 0.487 123 D N 1.233 121.728 120.400 0.160 0.000 2.399 123 D HA 0.042 4.679 4.640 -0.004 0.000 0.241 123 D C -1.012 175.451 176.300 0.271 0.000 1.133 123 D CA 0.584 54.698 54.000 0.190 0.000 0.890 123 D CB 0.380 41.246 40.800 0.109 0.000 1.201 123 D HN 0.517 nan 8.370 nan 0.000 0.432 124 Y N 0.945 121.301 120.300 0.093 0.000 2.399 124 Y HA 0.128 4.676 4.550 -0.004 0.000 0.327 124 Y C -1.458 174.455 175.900 0.022 0.000 1.111 124 Y CA -1.005 57.136 58.100 0.068 0.000 1.047 124 Y CB 1.602 40.123 38.460 0.101 0.000 1.259 124 Y HN 0.115 nan 8.280 nan 0.000 0.434 125 D N 8.330 128.453 120.400 -0.462 0.000 2.467 125 D HA 0.320 4.958 4.640 -0.004 0.000 0.220 125 D C -1.967 173.953 176.300 -0.633 0.000 1.103 125 D CA -2.446 51.325 54.000 -0.382 0.000 0.886 125 D CB 1.741 42.391 40.800 -0.250 0.000 1.025 125 D HN 0.360 nan 8.370 nan 0.000 0.514 126 P HA -0.085 nan 4.420 nan 0.000 0.222 126 P C 1.446 178.566 177.300 -0.301 0.000 1.153 126 P CA 0.227 63.133 63.100 -0.322 0.000 0.798 126 P CB 0.693 32.348 31.700 -0.074 0.000 0.796 127 V N 1.182 120.941 119.914 -0.258 0.000 2.323 127 V HA -0.145 3.972 4.120 -0.004 0.000 0.244 127 V C 2.853 178.803 176.094 -0.239 0.000 1.041 127 V CA 2.115 64.274 62.300 -0.235 0.000 1.025 127 V CB -1.732 29.988 31.823 -0.172 0.000 0.656 127 V HN 0.078 nan 8.190 nan 0.000 0.451 128 A N 0.108 122.792 122.820 -0.227 0.000 2.019 128 A HA -0.085 4.233 4.320 -0.004 0.000 0.219 128 A C 2.310 179.774 177.584 -0.201 0.000 1.164 128 A CA 1.920 53.843 52.037 -0.190 0.000 0.644 128 A CB -0.622 18.275 19.000 -0.172 0.000 0.805 128 A HN 0.581 nan 8.150 nan 0.000 0.449 129 A N -0.814 121.844 122.820 -0.271 0.000 2.119 129 A HA 0.079 4.396 4.320 -0.004 0.000 0.217 129 A C 1.627 179.090 177.584 -0.201 0.000 1.153 129 A CA 0.307 52.220 52.037 -0.205 0.000 0.692 129 A CB -0.118 18.743 19.000 -0.232 0.000 0.799 129 A HN 0.529 nan 8.150 nan 0.000 0.458 130 R N 0.000 120.291 120.500 -0.348 0.000 2.786 130 R HA 0.000 4.337 4.340 -0.004 0.000 0.208 130 R CA 0.000 55.749 56.100 -0.584 0.000 0.921 130 R CB 0.000 29.804 30.300 -0.826 0.000 0.687 130 R HN 0.000 nan 8.270 nan 0.000 0.535