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 2e2e_1_B DATA FIRST_RESID 31 DATA SEQUENCE KWQAVRAEYQ RQRDPLHQFA XXXXXEAQLQ ALQDKIRANP QNSEQWALLG DATA SEQUENCE EYYLWQNDYS NSLLAYRQAL QLRGENAELY AALATVLYYQ ASQHMTAQTR DATA SEQUENCE AMIDKALALD SNEITALMLL ASDAFMQANY AQAIELWQKV MDLNSPRINR DATA SEQUENCE TQLVESINMA KLLQRRSDLE HHHHHH 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 31 K HA 0.000 nan 4.320 nan 0.000 0.191 31 K C 0.000 176.670 176.600 0.116 0.000 0.988 31 K CA 0.000 56.329 56.287 0.070 0.000 0.838 31 K CB 0.000 32.536 32.500 0.060 0.000 1.064 32 W N 0.774 122.072 121.300 -0.004 0.000 3.772 32 W HA 0.198 4.891 4.660 0.054 0.000 0.224 32 W C -0.131 176.386 176.519 -0.002 0.000 1.009 32 W CA 0.270 57.613 57.345 -0.003 0.000 1.889 32 W CB 0.896 30.355 29.460 -0.002 0.000 0.909 32 W HN 0.213 nan 8.180 nan 0.000 0.794 33 Q N 1.490 121.536 119.800 0.410 0.000 2.289 33 Q HA 0.355 4.727 4.340 0.052 0.000 0.273 33 Q C -0.597 175.558 176.000 0.259 0.000 1.029 33 Q CA 0.614 56.575 55.803 0.265 0.000 0.896 33 Q CB 1.282 30.114 28.738 0.156 0.000 1.182 33 Q HN 0.197 nan 8.270 nan 0.000 0.385 34 A N 2.978 125.910 122.820 0.186 0.000 3.005 34 A HA 0.375 4.726 4.320 0.052 0.000 0.308 34 A C 0.069 177.692 177.584 0.067 0.000 1.173 34 A CA -0.474 51.627 52.037 0.107 0.000 0.796 34 A CB 0.311 19.388 19.000 0.129 0.000 1.325 34 A HN 0.450 nan 8.150 nan 0.000 0.467 35 V N 0.496 120.433 119.914 0.040 0.000 3.661 35 V HA 0.290 4.441 4.120 0.052 0.000 0.271 35 V C 0.716 176.811 176.094 0.002 0.000 1.315 35 V CA 0.679 62.990 62.300 0.019 0.000 1.072 35 V CB -0.766 31.063 31.823 0.011 0.000 0.830 35 V HN 1.025 nan 8.190 nan 0.000 0.443 36 R N 0.915 121.414 120.500 -0.001 0.000 1.385 36 R HA -0.099 4.272 4.340 0.052 0.000 0.414 36 R C -0.238 176.052 176.300 -0.018 0.000 1.295 36 R CA 0.505 56.599 56.100 -0.010 0.000 0.975 36 R CB -1.071 29.222 30.300 -0.012 0.000 3.046 36 R HN 0.620 nan 8.270 nan 0.000 0.499 37 A N 4.217 127.030 122.820 -0.012 0.000 2.462 37 A HA 0.448 4.799 4.320 0.052 0.000 0.243 37 A C 0.094 177.671 177.584 -0.011 0.000 1.076 37 A CA 0.759 52.783 52.037 -0.021 0.000 0.773 37 A CB 0.668 19.680 19.000 0.020 0.000 1.010 37 A HN 0.699 nan 8.150 nan 0.000 0.493 38 E N 0.505 120.661 120.200 -0.074 0.000 2.363 38 E HA 0.505 4.886 4.350 0.052 0.000 0.281 38 E C -1.790 174.726 176.600 -0.139 0.000 0.953 38 E CA -0.435 55.949 56.400 -0.027 0.000 0.778 38 E CB 1.146 30.829 29.700 -0.028 0.000 1.220 38 E HN 0.654 nan 8.360 nan 0.000 0.431 39 Y N 0.843 121.136 120.300 -0.011 0.000 2.679 39 Y HA 0.314 4.894 4.550 0.050 0.000 0.331 39 Y C 1.264 177.157 175.900 -0.012 0.000 1.183 39 Y CA -0.469 57.624 58.100 -0.011 0.000 1.290 39 Y CB 0.778 39.231 38.460 -0.011 0.000 1.489 39 Y HN 0.520 nan 8.280 nan 0.000 0.583 40 Q N -0.161 119.746 119.800 0.179 0.000 2.552 40 Q HA 0.224 4.595 4.340 0.052 0.000 0.191 40 Q C -0.077 175.960 176.000 0.061 0.000 1.171 40 Q CA 0.428 56.279 55.803 0.081 0.000 1.183 40 Q CB 0.411 29.187 28.738 0.064 0.000 2.088 40 Q HN 0.548 nan 8.270 nan 0.000 0.621 41 R N -1.626 118.892 120.500 0.031 0.000 2.841 41 R HA 0.226 4.597 4.340 0.052 0.000 0.094 41 R C 0.438 176.743 176.300 0.008 0.000 0.721 41 R CA -0.352 55.758 56.100 0.017 0.000 0.544 41 R CB 0.099 30.401 30.300 0.004 0.000 0.458 41 R HN 0.412 nan 8.270 nan 0.000 0.334 42 Q N -0.652 119.147 119.800 -0.001 0.000 2.063 42 Q HA 0.269 4.641 4.340 0.052 0.000 0.234 42 Q C 1.198 177.193 176.000 -0.008 0.000 0.748 42 Q CA 0.039 55.841 55.803 -0.002 0.000 0.915 42 Q CB 1.221 29.962 28.738 0.005 0.000 1.188 42 Q HN 0.174 nan 8.270 nan 0.000 0.456 43 R N -0.004 120.481 120.500 -0.025 0.000 2.282 43 R HA 0.041 4.412 4.340 0.052 0.000 0.195 43 R C 0.515 176.763 176.300 -0.086 0.000 0.909 43 R CA 0.622 56.690 56.100 -0.055 0.000 1.039 43 R CB 0.579 30.825 30.300 -0.091 0.000 1.015 43 R HN 0.090 nan 8.270 nan 0.000 0.513 44 D N 0.938 121.303 120.400 -0.059 0.000 2.117 44 D HA -0.110 4.561 4.640 0.052 0.000 0.197 44 D C -1.102 175.187 176.300 -0.017 0.000 0.987 44 D CA 1.170 55.155 54.000 -0.026 0.000 0.829 44 D CB -0.757 40.037 40.800 -0.010 0.000 0.961 44 D HN 0.281 nan 8.370 nan 0.000 0.460 45 P HA -0.102 nan 4.420 nan 0.000 0.216 45 P C 1.793 179.035 177.300 -0.097 0.000 1.153 45 P CA 0.856 63.927 63.100 -0.049 0.000 0.848 45 P CB 0.068 31.748 31.700 -0.032 0.000 0.787 46 L N -1.122 120.059 121.223 -0.071 0.000 2.046 46 L HA -0.128 4.243 4.340 0.052 0.000 0.208 46 L C 1.358 178.110 176.870 -0.198 0.000 1.077 46 L CA 1.200 55.981 54.840 -0.098 0.000 0.747 46 L CB -1.219 40.847 42.059 0.012 0.000 0.896 46 L HN 0.044 nan 8.230 nan 0.000 0.432 47 H N 0.099 119.016 119.070 -0.254 0.000 3.220 47 H HA 0.026 4.615 4.556 0.055 0.000 0.225 47 H C 0.681 175.785 175.328 -0.374 0.000 1.869 47 H CA 0.183 56.042 56.048 -0.316 0.000 1.428 47 H CB -0.228 29.522 29.762 -0.019 0.000 1.792 47 H HN 0.235 nan 8.280 nan 0.000 0.595 48 Q N 1.631 121.100 119.800 -0.551 0.000 2.201 48 Q HA 0.198 4.569 4.340 0.052 0.000 0.217 48 Q C -0.520 175.140 176.000 -0.566 0.000 0.860 48 Q CA -0.262 55.280 55.803 -0.435 0.000 0.984 48 Q CB 0.207 28.753 28.738 -0.321 0.000 1.095 48 Q HN 0.371 nan 8.270 nan 0.000 0.477 49 F N -0.263 119.368 119.950 -0.530 0.000 2.375 49 F HA 0.617 5.175 4.527 0.052 0.000 0.317 49 F C 1.276 176.778 175.800 -0.496 0.000 1.124 49 F CA -1.188 56.317 58.000 -0.825 0.000 1.050 49 F CB 0.110 37.916 39.000 -1.990 0.000 1.314 49 F HN -0.022 nan 8.300 nan 0.000 0.511 57 A N 1.386 124.225 122.820 0.030 0.000 2.419 57 A HA 0.106 4.457 4.320 0.052 0.000 0.233 57 A C 0.754 178.347 177.584 0.015 0.000 1.217 57 A CA -0.002 52.066 52.037 0.052 0.000 0.944 57 A CB -0.121 18.950 19.000 0.118 0.000 1.025 57 A HN 0.126 nan 8.150 nan 0.000 0.524 58 Q N 0.796 120.589 119.800 -0.013 0.000 2.263 58 Q HA 0.420 4.792 4.340 0.052 0.000 0.270 58 Q C -0.761 175.162 176.000 -0.128 0.000 1.104 58 Q CA 0.238 56.006 55.803 -0.057 0.000 0.909 58 Q CB 0.091 28.808 28.738 -0.036 0.000 1.214 58 Q HN 0.389 nan 8.270 nan 0.000 0.400 59 L N 3.796 124.869 121.223 -0.250 0.000 2.556 59 L HA 0.090 4.461 4.340 0.052 0.000 0.245 59 L C 1.028 177.723 176.870 -0.292 0.000 1.174 59 L CA -0.514 54.137 54.840 -0.315 0.000 1.117 59 L CB 0.487 42.252 42.059 -0.490 0.000 1.409 59 L HN 0.787 nan 8.230 nan 0.000 0.411 60 Q N 1.191 120.880 119.800 -0.185 0.000 2.152 60 Q HA -0.248 4.124 4.340 0.052 0.000 0.206 60 Q C 2.257 178.158 176.000 -0.165 0.000 0.985 60 Q CA 1.752 57.465 55.803 -0.150 0.000 0.863 60 Q CB -0.042 28.636 28.738 -0.101 0.000 0.904 60 Q HN 0.783 nan 8.270 nan 0.000 0.422 61 A N 1.133 123.855 122.820 -0.163 0.000 1.881 61 A HA -0.245 4.106 4.320 0.052 0.000 0.219 61 A C 2.122 179.601 177.584 -0.175 0.000 1.215 61 A CA 1.898 53.847 52.037 -0.148 0.000 0.648 61 A CB -0.853 18.068 19.000 -0.132 0.000 0.832 61 A HN 0.315 nan 8.150 nan 0.000 0.455 62 L N -0.355 120.729 121.223 -0.231 0.000 2.083 62 L HA -0.194 4.177 4.340 0.052 0.000 0.209 62 L C 2.749 179.456 176.870 -0.272 0.000 1.083 62 L CA 2.191 56.879 54.840 -0.254 0.000 0.752 62 L CB -0.968 40.898 42.059 -0.322 0.000 0.899 62 L HN 0.548 nan 8.230 nan 0.000 0.433 63 Q N -1.082 118.563 119.800 -0.258 0.000 2.049 63 Q HA -0.166 4.205 4.340 0.052 0.000 0.198 63 Q C 1.803 177.690 176.000 -0.189 0.000 0.971 63 Q CA 1.381 57.046 55.803 -0.230 0.000 0.833 63 Q CB -0.185 28.449 28.738 -0.172 0.000 0.896 63 Q HN 0.431 nan 8.270 nan 0.000 0.434 64 D N 1.157 121.467 120.400 -0.150 0.000 2.116 64 D HA -0.166 4.506 4.640 0.052 0.000 0.193 64 D C 1.666 177.894 176.300 -0.120 0.000 0.998 64 D CA 1.187 55.118 54.000 -0.115 0.000 0.836 64 D CB -0.145 40.598 40.800 -0.095 0.000 0.951 64 D HN 0.121 nan 8.370 nan 0.000 0.449 65 K N 0.265 120.582 120.400 -0.139 0.000 2.280 65 K HA -0.048 4.303 4.320 0.052 0.000 0.202 65 K C 2.095 178.595 176.600 -0.167 0.000 1.047 65 K CA 0.366 56.573 56.287 -0.133 0.000 0.942 65 K CB 0.104 32.525 32.500 -0.131 0.000 0.739 65 K HN 0.282 nan 8.250 nan 0.000 0.457 66 I N 0.458 120.882 120.570 -0.243 0.000 2.406 66 I HA -0.172 4.029 4.170 0.052 0.000 0.249 66 I C 2.175 178.184 176.117 -0.180 0.000 1.122 66 I CA 0.851 61.952 61.300 -0.331 0.000 1.431 66 I CB -0.407 37.215 38.000 -0.631 0.000 1.087 66 I HN 0.163 nan 8.210 nan 0.000 0.424 67 R N 1.130 121.550 120.500 -0.133 0.000 2.081 67 R HA -0.090 4.282 4.340 0.052 0.000 0.235 67 R C 2.474 178.751 176.300 -0.039 0.000 1.131 67 R CA 1.426 57.490 56.100 -0.060 0.000 0.960 67 R CB -0.413 29.856 30.300 -0.051 0.000 0.856 67 R HN 0.306 nan 8.270 nan 0.000 0.436 68 A N 1.402 124.189 122.820 -0.055 0.000 1.865 68 A HA -0.162 4.189 4.320 0.052 0.000 0.217 68 A C 0.995 178.565 177.584 -0.023 0.000 1.191 68 A CA 1.380 53.394 52.037 -0.038 0.000 0.623 68 A CB -0.234 18.737 19.000 -0.048 0.000 0.826 68 A HN 0.254 nan 8.150 nan 0.000 0.444 69 N N -1.490 117.191 118.700 -0.032 0.000 2.519 69 N HA 0.378 5.149 4.740 0.052 0.000 0.286 69 N C -2.727 172.793 175.510 0.017 0.000 1.079 69 N CA -1.913 51.136 53.050 -0.003 0.000 0.878 69 N CB 2.024 40.507 38.487 -0.007 0.000 1.375 69 N HN -0.062 nan 8.380 nan 0.000 0.514 70 P HA 0.174 nan 4.420 nan 0.000 0.259 70 P C 0.494 177.997 177.300 0.339 0.000 1.233 70 P CA 0.479 63.712 63.100 0.221 0.000 0.827 70 P CB 0.864 32.688 31.700 0.207 0.000 1.154 71 Q N -0.555 119.362 119.800 0.195 0.000 2.320 71 Q HA 0.134 4.506 4.340 0.052 0.000 0.201 71 Q C 0.367 176.467 176.000 0.167 0.000 0.910 71 Q CA 0.022 55.924 55.803 0.164 0.000 0.946 71 Q CB -0.632 28.161 28.738 0.091 0.000 1.062 71 Q HN 0.045 nan 8.270 nan 0.000 0.503 72 N N -0.209 118.606 118.700 0.190 0.000 2.401 72 N HA 0.056 4.828 4.740 0.052 0.000 0.255 72 N C 0.346 176.007 175.510 0.251 0.000 1.110 72 N CA 0.239 53.382 53.050 0.155 0.000 0.949 72 N CB 1.049 39.583 38.487 0.078 0.000 1.110 72 N HN -0.027 nan 8.380 nan 0.000 0.490 73 S N 3.076 118.886 115.700 0.184 0.000 2.369 73 S HA -0.227 4.275 4.470 0.052 0.000 0.225 73 S C 1.381 176.103 174.600 0.202 0.000 1.043 73 S CA 1.522 59.832 58.200 0.184 0.000 1.074 73 S CB -0.160 63.100 63.200 0.100 0.000 0.962 73 S HN 0.745 nan 8.310 nan 0.000 0.433 74 E N 0.733 121.012 120.200 0.132 0.000 2.268 74 E HA -0.057 4.324 4.350 0.052 0.000 0.195 74 E C 2.168 178.819 176.600 0.085 0.000 0.995 74 E CA 0.707 57.172 56.400 0.108 0.000 0.836 74 E CB -0.052 29.689 29.700 0.069 0.000 0.763 74 E HN 0.392 nan 8.360 nan 0.000 0.491 75 Q N -1.194 118.641 119.800 0.058 0.000 2.119 75 Q HA -0.148 4.223 4.340 0.052 0.000 0.201 75 Q C 1.646 177.580 176.000 -0.111 0.000 0.972 75 Q CA 1.261 57.026 55.803 -0.064 0.000 0.847 75 Q CB -0.259 28.388 28.738 -0.151 0.000 0.903 75 Q HN 0.487 nan 8.270 nan 0.000 0.433 76 W N 0.489 121.786 121.300 -0.005 0.000 2.467 76 W HA -0.006 4.685 4.660 0.051 0.000 0.275 76 W C 2.397 178.869 176.519 -0.078 0.000 1.239 76 W CA 0.863 58.197 57.345 -0.019 0.000 1.266 76 W CB -0.162 29.304 29.460 0.009 0.000 1.112 76 W HN 0.126 nan 8.180 nan 0.000 0.576 77 A N 0.045 122.976 122.820 0.184 0.000 1.898 77 A HA -0.137 4.214 4.320 0.052 0.000 0.216 77 A C 1.921 179.497 177.584 -0.013 0.000 1.181 77 A CA 1.184 53.283 52.037 0.104 0.000 0.620 77 A CB -0.938 18.225 19.000 0.272 0.000 0.819 77 A HN 0.258 nan 8.150 nan 0.000 0.442 78 L N -0.644 120.601 121.223 0.038 0.000 2.083 78 L HA -0.167 4.204 4.340 0.052 0.000 0.209 78 L C 2.601 179.477 176.870 0.010 0.000 1.083 78 L CA 0.946 55.813 54.840 0.044 0.000 0.752 78 L CB -0.420 41.650 42.059 0.018 0.000 0.899 78 L HN 0.427 nan 8.230 nan 0.000 0.433 79 L N -0.389 120.790 121.223 -0.073 0.000 2.017 79 L HA -0.163 4.209 4.340 0.052 0.000 0.208 79 L C 2.509 179.360 176.870 -0.033 0.000 1.073 79 L CA 1.741 56.519 54.840 -0.104 0.000 0.745 79 L CB -0.839 41.167 42.059 -0.087 0.000 0.894 79 L HN 0.327 nan 8.230 nan 0.000 0.432 80 G N -0.764 107.909 108.800 -0.212 0.000 2.446 80 G HA2 -0.347 3.644 3.960 0.052 0.000 0.217 80 G HA3 -0.347 3.644 3.960 0.052 0.000 0.217 80 G C 1.390 176.197 174.900 -0.156 0.000 1.168 80 G CA 0.921 45.695 45.100 -0.543 0.000 0.771 80 G HN 0.476 nan 8.290 nan 0.000 0.551 81 E N -0.681 119.499 120.200 -0.033 0.000 2.058 81 E HA -0.243 4.138 4.350 0.052 0.000 0.194 81 E C 2.054 178.845 176.600 0.319 0.000 0.997 81 E CA 1.198 57.785 56.400 0.312 0.000 0.801 81 E CB -0.356 29.549 29.700 0.340 0.000 0.746 81 E HN 0.571 nan 8.360 nan 0.000 0.450 82 Y N -0.164 120.164 120.300 0.047 0.000 2.097 82 Y HA -0.321 4.260 4.550 0.052 0.000 0.282 82 Y C 1.888 177.708 175.900 -0.132 0.000 1.152 82 Y CA 2.213 60.140 58.100 -0.288 0.000 1.136 82 Y CB -0.470 37.669 38.460 -0.534 0.000 0.975 82 Y HN 0.161 nan 8.280 nan 0.000 0.498 83 Y N -0.476 119.813 120.300 -0.019 0.000 2.224 83 Y HA -0.292 4.288 4.550 0.051 0.000 0.289 83 Y C 2.658 178.516 175.900 -0.070 0.000 1.146 83 Y CA 1.015 59.067 58.100 -0.081 0.000 1.182 83 Y CB -0.259 38.236 38.460 0.057 0.000 0.983 83 Y HN 0.228 nan 8.280 nan 0.000 0.524 84 L N -0.930 120.446 121.223 0.256 0.000 2.042 84 L HA -0.277 4.094 4.340 0.052 0.000 0.210 84 L C 2.260 179.231 176.870 0.168 0.000 1.076 84 L CA 1.869 56.875 54.840 0.276 0.000 0.749 84 L CB -0.432 41.864 42.059 0.393 0.000 0.893 84 L HN 0.529 nan 8.230 nan 0.000 0.432 85 W N 0.639 121.891 121.300 -0.080 0.000 2.363 85 W HA -0.217 4.472 4.660 0.050 0.000 0.296 85 W C 2.437 178.788 176.519 -0.279 0.000 1.212 85 W CA 1.022 58.255 57.345 -0.187 0.000 1.260 85 W CB -0.042 29.237 29.460 -0.302 0.000 1.131 85 W HN 0.164 nan 8.180 nan 0.000 0.530 86 Q N 0.555 120.151 119.800 -0.340 0.000 2.472 86 Q HA -0.080 4.292 4.340 0.052 0.000 0.208 86 Q C 0.334 176.119 176.000 -0.358 0.000 0.958 86 Q CA 0.994 56.535 55.803 -0.438 0.000 0.932 86 Q CB -0.619 27.885 28.738 -0.390 0.000 1.007 86 Q HN 0.361 nan 8.270 nan 0.000 0.508 87 N N 1.521 120.016 118.700 -0.342 0.000 2.747 87 N HA -0.165 4.607 4.740 0.052 0.000 0.249 87 N C -0.894 174.127 175.510 -0.815 0.000 1.107 87 N CA 0.892 53.566 53.050 -0.627 0.000 0.707 87 N CB -1.166 37.046 38.487 -0.458 0.000 1.054 87 N HN 0.227 nan 8.380 nan 0.000 0.555 88 D N -0.164 119.987 120.400 -0.414 0.000 2.524 88 D HA 0.192 4.863 4.640 0.052 0.000 0.222 88 D C 1.022 177.226 176.300 -0.161 0.000 1.142 88 D CA -0.383 53.459 54.000 -0.264 0.000 0.973 88 D CB -0.317 40.431 40.800 -0.085 0.000 1.025 88 D HN 0.333 nan 8.370 nan 0.000 0.519 89 Y N 0.712 121.038 120.300 0.045 0.000 2.181 89 Y HA -0.204 4.378 4.550 0.053 0.000 0.288 89 Y C 2.607 178.535 175.900 0.047 0.000 1.146 89 Y CA 0.534 58.682 58.100 0.080 0.000 1.164 89 Y CB -0.011 38.507 38.460 0.096 0.000 0.982 89 Y HN 0.243 nan 8.280 nan 0.000 0.515 90 S N 0.372 116.148 115.700 0.127 0.000 2.353 90 S HA -0.207 4.294 4.470 0.052 0.000 0.222 90 S C 1.733 176.313 174.600 -0.034 0.000 1.035 90 S CA 1.555 59.782 58.200 0.045 0.000 1.025 90 S CB -0.398 62.803 63.200 0.002 0.000 0.902 90 S HN 0.492 nan 8.310 nan 0.000 0.440 91 N N 0.895 119.476 118.700 -0.199 0.000 2.188 91 N HA 0.003 4.774 4.740 0.052 0.000 0.184 91 N C 1.918 177.262 175.510 -0.277 0.000 1.018 91 N CA 0.784 53.548 53.050 -0.475 0.000 0.858 91 N CB -0.539 37.209 38.487 -1.231 0.000 0.989 91 N HN 0.299 nan 8.380 nan 0.000 0.426 92 S N 1.001 116.686 115.700 -0.026 0.000 2.359 92 S HA 0.003 4.504 4.470 0.052 0.000 0.224 92 S C 2.066 176.838 174.600 0.286 0.000 1.035 92 S CA 0.750 59.102 58.200 0.254 0.000 1.018 92 S CB -0.229 63.200 63.200 0.383 0.000 0.876 92 S HN 0.207 nan 8.310 nan 0.000 0.448 93 L N 0.967 122.341 121.223 0.250 0.000 2.042 93 L HA -0.134 4.237 4.340 0.052 0.000 0.210 93 L C 2.431 179.413 176.870 0.186 0.000 1.076 93 L CA 1.155 56.141 54.840 0.243 0.000 0.749 93 L CB -0.552 41.610 42.059 0.172 0.000 0.893 93 L HN 0.354 nan 8.230 nan 0.000 0.432 94 L N -0.591 120.701 121.223 0.116 0.000 2.012 94 L HA -0.231 4.140 4.340 0.052 0.000 0.210 94 L C 2.863 179.806 176.870 0.121 0.000 1.073 94 L CA 1.345 56.236 54.840 0.085 0.000 0.748 94 L CB -0.734 41.357 42.059 0.053 0.000 0.891 94 L HN 0.261 nan 8.230 nan 0.000 0.431 95 A N -0.948 121.996 122.820 0.206 0.000 1.898 95 A HA -0.222 4.129 4.320 0.052 0.000 0.216 95 A C 2.084 179.790 177.584 0.203 0.000 1.181 95 A CA 1.309 53.537 52.037 0.319 0.000 0.620 95 A CB -0.901 18.299 19.000 0.334 0.000 0.819 95 A HN 0.388 nan 8.150 nan 0.000 0.442 96 Y N -0.546 119.884 120.300 0.216 0.000 2.224 96 Y HA -0.196 4.387 4.550 0.056 0.000 0.289 96 Y C 2.683 178.623 175.900 0.066 0.000 1.146 96 Y CA 1.556 59.748 58.100 0.152 0.000 1.182 96 Y CB -0.087 38.463 38.460 0.150 0.000 0.983 96 Y HN 0.310 nan 8.280 nan 0.000 0.524 97 R N 0.532 121.147 120.500 0.190 0.000 2.073 97 R HA -0.265 4.106 4.340 0.052 0.000 0.234 97 R C 2.228 178.501 176.300 -0.046 0.000 1.134 97 R CA 1.996 58.138 56.100 0.070 0.000 0.952 97 R CB -0.255 30.073 30.300 0.046 0.000 0.850 97 R HN 0.273 nan 8.270 nan 0.000 0.433 98 Q N 0.418 120.119 119.800 -0.166 0.000 2.050 98 Q HA -0.096 4.276 4.340 0.052 0.000 0.202 98 Q C 1.922 177.715 176.000 -0.346 0.000 0.980 98 Q CA 2.272 57.804 55.803 -0.452 0.000 0.840 98 Q CB -0.412 27.670 28.738 -1.092 0.000 0.898 98 Q HN 0.437 nan 8.270 nan 0.000 0.424 99 A N 0.831 123.586 122.820 -0.109 0.000 1.903 99 A HA -0.230 4.121 4.320 0.052 0.000 0.219 99 A C 2.082 179.672 177.584 0.010 0.000 1.191 99 A CA 1.807 53.885 52.037 0.069 0.000 0.638 99 A CB -1.130 18.017 19.000 0.244 0.000 0.823 99 A HN 0.542 nan 8.150 nan 0.000 0.451 100 L N -0.857 120.366 121.223 -0.000 0.000 2.156 100 L HA -0.149 4.222 4.340 0.052 0.000 0.208 100 L C 2.541 179.373 176.870 -0.064 0.000 1.095 100 L CA 2.249 57.056 54.840 -0.054 0.000 0.770 100 L CB -0.798 41.231 42.059 -0.050 0.000 0.914 100 L HN 0.665 nan 8.230 nan 0.000 0.439 101 Q N -0.162 119.595 119.800 -0.072 0.000 2.061 101 Q HA -0.229 4.143 4.340 0.052 0.000 0.204 101 Q C 2.314 178.274 176.000 -0.066 0.000 0.984 101 Q CA 1.918 57.676 55.803 -0.075 0.000 0.846 101 Q CB -0.019 28.648 28.738 -0.119 0.000 0.902 101 Q HN 0.536 nan 8.270 nan 0.000 0.421 102 L N -0.602 120.575 121.223 -0.077 0.000 2.072 102 L HA -0.102 4.270 4.340 0.052 0.000 0.205 102 L C 2.672 179.532 176.870 -0.018 0.000 1.079 102 L CA 1.141 55.956 54.840 -0.042 0.000 0.752 102 L CB -0.254 41.788 42.059 -0.027 0.000 0.906 102 L HN 0.136 nan 8.230 nan 0.000 0.436 103 R N -0.147 120.340 120.500 -0.022 0.000 2.161 103 R HA 0.124 4.495 4.340 0.052 0.000 0.213 103 R C 0.742 177.020 176.300 -0.036 0.000 1.055 103 R CA 0.628 56.716 56.100 -0.020 0.000 0.996 103 R CB 0.223 30.509 30.300 -0.023 0.000 0.901 103 R HN 0.372 nan 8.270 nan 0.000 0.456 104 G N 1.238 110.009 108.800 -0.049 0.000 2.796 104 G HA2 -0.307 3.685 3.960 0.052 0.000 0.571 104 G HA3 -0.307 3.685 3.960 0.052 0.000 0.571 104 G C -1.078 173.759 174.900 -0.105 0.000 1.370 104 G CA -0.190 44.883 45.100 -0.046 0.000 0.856 104 G HN 0.529 nan 8.290 nan 0.000 0.538 105 E N 0.036 120.198 120.200 -0.064 0.000 2.608 105 E HA 0.210 4.591 4.350 0.052 0.000 0.259 105 E C 0.200 176.688 176.600 -0.185 0.000 0.951 105 E CA 0.454 56.785 56.400 -0.115 0.000 0.945 105 E CB 0.468 30.270 29.700 0.170 0.000 0.916 105 E HN 0.753 nan 8.360 nan 0.000 0.477 106 N N 2.172 120.611 118.700 -0.434 0.000 2.648 106 N HA 0.121 4.893 4.740 0.052 0.000 0.272 106 N C -0.041 175.346 175.510 -0.206 0.000 1.118 106 N CA 0.208 53.124 53.050 -0.224 0.000 0.973 106 N CB 1.634 40.013 38.487 -0.180 0.000 1.565 106 N HN 0.489 nan 8.380 nan 0.000 0.542 107 A N 3.566 126.391 122.820 0.009 0.000 1.892 107 A HA -0.189 4.162 4.320 0.052 0.000 0.218 107 A C 1.640 179.257 177.584 0.054 0.000 1.188 107 A CA 1.760 53.858 52.037 0.102 0.000 0.631 107 A CB -0.455 18.595 19.000 0.082 0.000 0.822 107 A HN 0.863 nan 8.150 nan 0.000 0.447 108 E N -0.463 119.741 120.200 0.007 0.000 2.110 108 E HA -0.153 4.228 4.350 0.052 0.000 0.193 108 E C 1.947 178.530 176.600 -0.029 0.000 0.988 108 E CA 1.247 57.648 56.400 0.003 0.000 0.804 108 E CB -0.267 29.442 29.700 0.015 0.000 0.745 108 E HN 0.662 nan 8.360 nan 0.000 0.458 109 L N -0.448 120.734 121.223 -0.069 0.000 2.131 109 L HA -0.109 4.263 4.340 0.052 0.000 0.206 109 L C 2.189 178.999 176.870 -0.099 0.000 1.087 109 L CA 0.864 55.638 54.840 -0.111 0.000 0.767 109 L CB -0.427 41.568 42.059 -0.107 0.000 0.917 109 L HN 0.185 nan 8.230 nan 0.000 0.441 110 Y N 0.074 120.350 120.300 -0.039 0.000 2.151 110 Y HA -0.340 4.240 4.550 0.050 0.000 0.284 110 Y C 2.688 178.548 175.900 -0.067 0.000 1.166 110 Y CA 0.646 58.720 58.100 -0.043 0.000 1.163 110 Y CB -0.263 38.183 38.460 -0.024 0.000 0.974 110 Y HN 0.207 nan 8.280 nan 0.000 0.511 111 A N -0.130 122.743 122.820 0.088 0.000 1.969 111 A HA -0.097 4.254 4.320 0.052 0.000 0.218 111 A C 2.318 179.871 177.584 -0.053 0.000 1.169 111 A CA 1.462 53.507 52.037 0.015 0.000 0.635 111 A CB -0.924 18.083 19.000 0.011 0.000 0.810 111 A HN 0.430 nan 8.150 nan 0.000 0.445 112 A N -0.553 122.173 122.820 -0.157 0.000 1.872 112 A HA 0.102 4.454 4.320 0.052 0.000 0.214 112 A C 1.945 179.308 177.584 -0.368 0.000 1.187 112 A CA 1.377 53.196 52.037 -0.364 0.000 0.614 112 A CB -0.545 17.993 19.000 -0.770 0.000 0.826 112 A HN 0.352 nan 8.150 nan 0.000 0.442 113 L N -0.040 121.006 121.223 -0.294 0.000 2.021 113 L HA -0.232 4.139 4.340 0.052 0.000 0.215 113 L C 2.946 179.829 176.870 0.021 0.000 1.074 113 L CA 2.125 56.926 54.840 -0.066 0.000 0.760 113 L CB -1.388 40.700 42.059 0.049 0.000 0.889 113 L HN 0.440 nan 8.230 nan 0.000 0.433 114 A N -1.942 120.891 122.820 0.021 0.000 1.898 114 A HA -0.192 4.159 4.320 0.052 0.000 0.216 114 A C 2.318 179.959 177.584 0.095 0.000 1.181 114 A CA 2.121 54.186 52.037 0.047 0.000 0.620 114 A CB -0.911 18.096 19.000 0.011 0.000 0.819 114 A HN 0.445 nan 8.150 nan 0.000 0.442 115 T N -0.034 114.566 114.554 0.077 0.000 2.652 115 T HA -0.158 4.223 4.350 0.052 0.000 0.267 115 T C 1.912 176.761 174.700 0.249 0.000 1.039 115 T CA 1.839 64.042 62.100 0.172 0.000 1.153 115 T CB -0.543 68.371 68.868 0.077 0.000 0.863 115 T HN 0.183 nan 8.240 nan 0.000 0.428 116 V N 1.543 121.554 119.914 0.162 0.000 2.295 116 V HA -0.145 4.006 4.120 0.052 0.000 0.246 116 V C 2.537 178.685 176.094 0.091 0.000 1.049 116 V CA 1.544 63.956 62.300 0.186 0.000 1.024 116 V CB -0.831 31.149 31.823 0.263 0.000 0.648 116 V HN 0.420 nan 8.190 nan 0.000 0.447 117 L N -1.333 119.955 121.223 0.108 0.000 2.012 117 L HA -0.252 4.119 4.340 0.052 0.000 0.210 117 L C 2.535 179.445 176.870 0.067 0.000 1.073 117 L CA 2.244 57.128 54.840 0.073 0.000 0.748 117 L CB -0.730 41.382 42.059 0.087 0.000 0.891 117 L HN 0.375 nan 8.230 nan 0.000 0.431 118 Y N -0.579 119.723 120.300 0.003 0.000 2.165 118 Y HA -0.319 4.268 4.550 0.061 0.000 0.286 118 Y C 2.446 178.255 175.900 -0.153 0.000 1.155 118 Y CA 1.624 59.701 58.100 -0.038 0.000 1.164 118 Y CB -0.398 38.071 38.460 0.015 0.000 0.978 118 Y HN 0.046 nan 8.280 nan 0.000 0.513 119 Y N 0.049 120.246 120.300 -0.171 0.000 2.263 119 Y HA -0.212 4.367 4.550 0.048 0.000 0.292 119 Y C 2.796 178.265 175.900 -0.718 0.000 1.130 119 Y CA 1.837 59.700 58.100 -0.394 0.000 1.179 119 Y CB -0.788 37.498 38.460 -0.290 0.000 0.998 119 Y HN 0.202 nan 8.280 nan 0.000 0.532 120 Q N 0.051 119.420 119.800 -0.718 0.000 2.135 120 Q HA -0.170 4.202 4.340 0.052 0.000 0.204 120 Q C 1.436 177.313 176.000 -0.204 0.000 0.981 120 Q CA 1.333 56.830 55.803 -0.510 0.000 0.856 120 Q CB -0.209 28.402 28.738 -0.213 0.000 0.902 120 Q HN 0.408 nan 8.270 nan 0.000 0.425 121 A N -0.125 122.579 122.820 -0.192 0.000 2.412 121 A HA 0.204 4.556 4.320 0.052 0.000 0.253 121 A C 0.336 177.843 177.584 -0.128 0.000 1.334 121 A CA 0.381 52.339 52.037 -0.132 0.000 0.929 121 A CB -0.053 18.890 19.000 -0.096 0.000 0.983 121 A HN 0.290 nan 8.150 nan 0.000 0.508 122 S N 0.292 115.892 115.700 -0.167 0.000 3.549 122 S HA -0.254 4.247 4.470 0.052 0.000 0.366 122 S C 0.385 174.802 174.600 -0.305 0.000 1.012 122 S CA 1.140 59.266 58.200 -0.122 0.000 1.141 122 S CB -1.943 61.284 63.200 0.045 0.000 0.910 122 S HN 0.971 nan 8.310 nan 0.000 0.471 123 Q N -1.636 117.689 119.800 -0.792 0.000 2.478 123 Q HA -0.227 4.144 4.340 0.052 0.000 0.286 123 Q C -0.238 174.993 176.000 -1.281 0.000 1.299 123 Q CA 1.087 56.025 55.803 -1.441 0.000 0.826 123 Q CB -1.531 26.648 28.738 -0.932 0.000 1.199 123 Q HN 0.842 nan 8.270 nan 0.000 0.451 124 H N -0.365 118.223 119.070 -0.804 0.000 2.495 124 H HA 0.400 4.989 4.556 0.054 0.000 0.348 124 H C 0.157 175.407 175.328 -0.130 0.000 1.113 124 H CA -1.144 54.707 56.048 -0.329 0.000 1.195 124 H CB 1.412 31.059 29.762 -0.190 0.000 1.521 124 H HN 0.125 nan 8.280 nan 0.000 0.509 125 M N 1.454 121.187 119.600 0.221 0.000 2.232 125 M HA 0.120 4.631 4.480 0.052 0.000 0.321 125 M C -0.133 176.240 176.300 0.123 0.000 1.101 125 M CA 0.721 56.163 55.300 0.238 0.000 1.181 125 M CB 0.365 33.054 32.600 0.148 0.000 1.432 125 M HN 0.611 nan 8.290 nan 0.000 0.457 126 T N 2.025 116.636 114.554 0.095 0.000 2.885 126 T HA 0.652 5.034 4.350 0.052 0.000 0.322 126 T C 0.397 175.116 174.700 0.032 0.000 1.387 126 T CA -0.138 61.993 62.100 0.050 0.000 1.041 126 T CB 1.328 70.226 68.868 0.050 0.000 1.287 126 T HN 0.721 nan 8.240 nan 0.000 0.491 127 A N 1.614 124.442 122.820 0.013 0.000 1.883 127 A HA -0.118 4.233 4.320 0.052 0.000 0.217 127 A C 1.976 179.560 177.584 -0.000 0.000 1.186 127 A CA 1.846 53.884 52.037 0.001 0.000 0.624 127 A CB -0.640 18.357 19.000 -0.005 0.000 0.822 127 A HN 0.874 nan 8.150 nan 0.000 0.444 128 Q N -0.937 118.868 119.800 0.009 0.000 2.096 128 Q HA -0.157 4.215 4.340 0.052 0.000 0.204 128 Q C 2.243 178.252 176.000 0.015 0.000 0.982 128 Q CA 2.046 57.856 55.803 0.011 0.000 0.850 128 Q CB -0.503 28.250 28.738 0.024 0.000 0.901 128 Q HN 0.714 nan 8.270 nan 0.000 0.422 129 T N 0.629 115.205 114.554 0.036 0.000 2.708 129 T HA -0.183 4.198 4.350 0.052 0.000 0.266 129 T C 1.745 176.447 174.700 0.004 0.000 1.037 129 T CA 1.414 63.542 62.100 0.048 0.000 1.146 129 T CB -0.210 68.730 68.868 0.120 0.000 0.865 129 T HN 0.260 nan 8.240 nan 0.000 0.435 130 R N 0.775 121.271 120.500 -0.006 0.000 2.115 130 R HA 0.055 4.427 4.340 0.052 0.000 0.230 130 R C 2.510 178.775 176.300 -0.057 0.000 1.111 130 R CA 1.127 57.206 56.100 -0.035 0.000 0.976 130 R CB -0.324 29.958 30.300 -0.031 0.000 0.870 130 R HN 0.381 nan 8.270 nan 0.000 0.445 131 A N 0.507 123.293 122.820 -0.057 0.000 1.929 131 A HA -0.096 4.255 4.320 0.052 0.000 0.216 131 A C 2.040 179.537 177.584 -0.145 0.000 1.176 131 A CA 0.941 52.923 52.037 -0.092 0.000 0.628 131 A CB -0.218 18.737 19.000 -0.076 0.000 0.816 131 A HN 0.224 nan 8.150 nan 0.000 0.444 132 M N -0.305 119.232 119.600 -0.105 0.000 2.159 132 M HA -0.040 4.472 4.480 0.052 0.000 0.263 132 M C 2.078 178.312 176.300 -0.110 0.000 1.063 132 M CA 1.205 56.435 55.300 -0.116 0.000 1.110 132 M CB -1.180 31.424 32.600 0.006 0.000 1.374 132 M HN 0.418 nan 8.290 nan 0.000 0.411 133 I N 0.067 120.590 120.570 -0.078 0.000 2.252 133 I HA -0.285 3.916 4.170 0.052 0.000 0.245 133 I C 1.832 177.897 176.117 -0.086 0.000 1.102 133 I CA 1.096 62.354 61.300 -0.069 0.000 1.385 133 I CB -0.442 37.513 38.000 -0.076 0.000 1.064 133 I HN 0.215 nan 8.210 nan 0.000 0.414 134 D N 0.912 121.246 120.400 -0.110 0.000 2.149 134 D HA -0.123 4.548 4.640 0.052 0.000 0.201 134 D C 2.170 178.383 176.300 -0.146 0.000 0.972 134 D CA 1.052 54.987 54.000 -0.109 0.000 0.835 134 D CB -0.064 40.676 40.800 -0.099 0.000 0.966 134 D HN 0.275 nan 8.370 nan 0.000 0.476 135 K N 0.730 120.971 120.400 -0.265 0.000 2.025 135 K HA -0.029 4.322 4.320 0.052 0.000 0.207 135 K C 2.173 178.657 176.600 -0.194 0.000 1.049 135 K CA 1.010 57.043 56.287 -0.423 0.000 0.933 135 K CB -0.095 31.752 32.500 -1.088 0.000 0.714 135 K HN -0.004 nan 8.250 nan 0.000 0.438 136 A N 1.686 124.465 122.820 -0.069 0.000 1.884 136 A HA -0.189 4.163 4.320 0.052 0.000 0.219 136 A C 2.044 179.664 177.584 0.061 0.000 1.197 136 A CA 1.564 53.677 52.037 0.127 0.000 0.637 136 A CB -0.795 18.262 19.000 0.095 0.000 0.827 136 A HN 0.218 nan 8.150 nan 0.000 0.450 137 L N -1.154 120.070 121.223 0.002 0.000 2.552 137 L HA -0.004 4.367 4.340 0.052 0.000 0.227 137 L C 2.621 179.490 176.870 -0.002 0.000 1.146 137 L CA 0.471 55.309 54.840 -0.004 0.000 0.858 137 L CB -0.243 41.801 42.059 -0.025 0.000 0.969 137 L HN 0.468 nan 8.230 nan 0.000 0.451 138 A N -0.488 122.331 122.820 -0.002 0.000 2.081 138 A HA 0.106 4.457 4.320 0.052 0.000 0.214 138 A C 2.018 179.619 177.584 0.028 0.000 1.158 138 A CA 0.517 52.554 52.037 0.001 0.000 0.724 138 A CB -0.032 18.956 19.000 -0.019 0.000 0.826 138 A HN 0.358 nan 8.150 nan 0.000 0.463 139 L N -1.051 120.207 121.223 0.058 0.000 2.463 139 L HA 0.194 4.565 4.340 0.052 0.000 0.219 139 L C -0.061 176.837 176.870 0.047 0.000 1.088 139 L CA 0.413 55.294 54.840 0.069 0.000 0.849 139 L CB 0.467 42.597 42.059 0.118 0.000 1.012 139 L HN 0.285 nan 8.230 nan 0.000 0.468 140 D N -1.461 118.963 120.400 0.040 0.000 2.333 140 D HA 0.047 4.719 4.640 0.052 0.000 0.225 140 D C 0.718 177.029 176.300 0.018 0.000 1.345 140 D CA -0.007 54.010 54.000 0.027 0.000 0.971 140 D CB 1.012 41.830 40.800 0.030 0.000 1.451 140 D HN -0.039 nan 8.370 nan 0.000 0.561 141 S N 2.542 118.249 115.700 0.011 0.000 2.507 141 S HA -0.075 4.426 4.470 0.052 0.000 0.235 141 S C 0.873 175.475 174.600 0.002 0.000 0.988 141 S CA 0.410 58.612 58.200 0.003 0.000 0.944 141 S CB -0.037 63.163 63.200 0.001 0.000 0.762 141 S HN 0.442 nan 8.310 nan 0.000 0.526 142 N N 1.153 119.857 118.700 0.008 0.000 2.282 142 N HA 0.163 4.934 4.740 0.052 0.000 0.240 142 N C -0.574 174.943 175.510 0.012 0.000 1.182 142 N CA -0.079 52.976 53.050 0.009 0.000 0.874 142 N CB 0.274 38.768 38.487 0.011 0.000 1.126 142 N HN 0.354 nan 8.380 nan 0.000 0.516 143 E N 1.363 121.571 120.200 0.012 0.000 2.292 143 E HA 0.069 4.450 4.350 0.052 0.000 0.265 143 E C 1.131 177.738 176.600 0.012 0.000 1.093 143 E CA -0.035 56.374 56.400 0.016 0.000 0.922 143 E CB 0.599 30.311 29.700 0.022 0.000 1.001 143 E HN 0.270 nan 8.360 nan 0.000 0.444 144 I N 2.852 123.432 120.570 0.017 0.000 2.353 144 I HA -0.234 3.967 4.170 0.052 0.000 0.248 144 I C 2.044 178.174 176.117 0.021 0.000 1.119 144 I CA 0.735 62.049 61.300 0.024 0.000 1.417 144 I CB -0.067 37.951 38.000 0.030 0.000 1.078 144 I HN 0.416 nan 8.210 nan 0.000 0.421 145 T N 0.990 115.554 114.554 0.016 0.000 2.684 145 T HA -0.224 4.158 4.350 0.052 0.000 0.267 145 T C 2.047 176.743 174.700 -0.006 0.000 1.036 145 T CA 1.682 63.789 62.100 0.011 0.000 1.148 145 T CB -0.328 68.545 68.868 0.009 0.000 0.863 145 T HN 0.481 nan 8.240 nan 0.000 0.436 146 A N 1.061 123.874 122.820 -0.012 0.000 1.873 146 A HA 0.080 4.431 4.320 0.052 0.000 0.215 146 A C 2.335 179.885 177.584 -0.057 0.000 1.186 146 A CA 1.044 53.059 52.037 -0.036 0.000 0.616 146 A CB -0.837 18.149 19.000 -0.022 0.000 0.823 146 A HN 0.463 nan 8.150 nan 0.000 0.442 147 L N -0.891 120.308 121.223 -0.039 0.000 2.079 147 L HA -0.219 4.152 4.340 0.052 0.000 0.210 147 L C 2.732 179.562 176.870 -0.067 0.000 1.081 147 L CA 1.142 55.951 54.840 -0.053 0.000 0.752 147 L CB -0.450 41.597 42.059 -0.020 0.000 0.896 147 L HN 0.374 nan 8.230 nan 0.000 0.433 148 M N -0.943 118.650 119.600 -0.012 0.000 2.288 148 M HA -0.102 4.409 4.480 0.052 0.000 0.266 148 M C 2.308 178.594 176.300 -0.022 0.000 1.072 148 M CA 1.430 56.755 55.300 0.043 0.000 1.132 148 M CB -0.684 31.985 32.600 0.116 0.000 1.386 148 M HN 0.258 nan 8.290 nan 0.000 0.432 149 L N -0.200 120.968 121.223 -0.090 0.000 2.017 149 L HA -0.210 4.161 4.340 0.052 0.000 0.208 149 L C 2.451 179.150 176.870 -0.284 0.000 1.073 149 L CA 1.018 55.719 54.840 -0.233 0.000 0.745 149 L CB -0.617 41.272 42.059 -0.283 0.000 0.894 149 L HN 0.244 nan 8.230 nan 0.000 0.432 150 L N -0.563 120.527 121.223 -0.222 0.000 1.994 150 L HA -0.237 4.134 4.340 0.052 0.000 0.208 150 L C 2.915 179.624 176.870 -0.269 0.000 1.071 150 L CA 1.298 56.006 54.840 -0.220 0.000 0.745 150 L CB -0.743 41.212 42.059 -0.174 0.000 0.892 150 L HN 0.270 nan 8.230 nan 0.000 0.431 151 A N -0.675 121.929 122.820 -0.360 0.000 1.873 151 A HA -0.274 4.077 4.320 0.052 0.000 0.218 151 A C 2.485 179.716 177.584 -0.590 0.000 1.193 151 A CA 2.502 54.121 52.037 -0.696 0.000 0.629 151 A CB -0.868 17.384 19.000 -1.246 0.000 0.826 151 A HN 0.396 nan 8.150 nan 0.000 0.447 152 S N -0.917 114.641 115.700 -0.236 0.000 2.382 152 S HA -0.151 4.351 4.470 0.052 0.000 0.228 152 S C 1.773 176.400 174.600 0.046 0.000 1.027 152 S CA 1.548 59.772 58.200 0.040 0.000 0.991 152 S CB -0.380 62.889 63.200 0.116 0.000 0.823 152 S HN 0.751 nan 8.310 nan 0.000 0.469 153 D N 1.048 121.409 120.400 -0.063 0.000 2.123 153 D HA 0.065 4.736 4.640 0.052 0.000 0.200 153 D C 2.012 178.296 176.300 -0.027 0.000 0.976 153 D CA 1.032 55.031 54.000 -0.002 0.000 0.831 153 D CB -0.266 40.491 40.800 -0.071 0.000 0.974 153 D HN 0.281 nan 8.370 nan 0.000 0.469 154 A N 0.013 122.765 122.820 -0.114 0.000 1.892 154 A HA -0.205 4.147 4.320 0.052 0.000 0.218 154 A C 2.225 179.726 177.584 -0.140 0.000 1.188 154 A CA 1.561 53.505 52.037 -0.156 0.000 0.631 154 A CB -1.437 17.431 19.000 -0.219 0.000 0.822 154 A HN 0.477 nan 8.150 nan 0.000 0.447 155 F N -0.299 119.533 119.950 -0.197 0.000 2.091 155 F HA -0.239 4.312 4.527 0.040 0.000 0.299 155 F C 2.288 178.063 175.800 -0.042 0.000 1.103 155 F CA 2.102 60.081 58.000 -0.036 0.000 1.228 155 F CB -0.067 39.069 39.000 0.226 0.000 0.984 155 F HN 0.117 nan 8.300 nan 0.000 0.477 156 M N -0.249 119.523 119.600 0.287 0.000 2.319 156 M HA -0.130 4.382 4.480 0.052 0.000 0.265 156 M C 1.650 177.953 176.300 0.005 0.000 1.068 156 M CA 1.375 56.790 55.300 0.191 0.000 1.118 156 M CB -1.106 31.578 32.600 0.140 0.000 1.395 156 M HN 0.313 nan 8.290 nan 0.000 0.435 157 Q N -0.550 119.205 119.800 -0.076 0.000 2.320 157 Q HA 0.306 4.678 4.340 0.052 0.000 0.201 157 Q C 0.758 176.599 176.000 -0.266 0.000 0.910 157 Q CA 0.428 56.154 55.803 -0.129 0.000 0.946 157 Q CB 0.187 28.862 28.738 -0.104 0.000 1.062 157 Q HN 0.515 nan 8.270 nan 0.000 0.503 158 A N 0.959 123.482 122.820 -0.495 0.000 2.899 158 A HA -0.239 4.113 4.320 0.052 0.000 0.257 158 A C -0.168 176.839 177.584 -0.962 0.000 1.335 158 A CA 0.900 52.356 52.037 -0.968 0.000 0.924 158 A CB -2.459 16.294 19.000 -0.413 0.000 1.105 158 A HN 0.619 nan 8.150 nan 0.000 0.765 159 N N -0.177 118.137 118.700 -0.643 0.000 3.331 159 N HA 0.429 5.201 4.740 0.052 0.000 0.303 159 N C 0.703 175.997 175.510 -0.360 0.000 1.326 159 N CA -0.173 52.638 53.050 -0.399 0.000 1.207 159 N CB -0.143 38.203 38.487 -0.234 0.000 1.477 159 N HN 0.610 nan 8.380 nan 0.000 0.541 160 Y N 0.600 120.830 120.300 -0.117 0.000 2.256 160 Y HA -0.257 4.320 4.550 0.044 0.000 0.288 160 Y C 2.430 178.296 175.900 -0.057 0.000 1.155 160 Y CA 0.778 58.822 58.100 -0.093 0.000 1.203 160 Y CB -0.013 38.385 38.460 -0.104 0.000 0.980 160 Y HN 0.454 nan 8.280 nan 0.000 0.530 161 A N -0.134 122.715 122.820 0.048 0.000 1.933 161 A HA -0.252 4.099 4.320 0.052 0.000 0.218 161 A C 2.181 179.744 177.584 -0.034 0.000 1.175 161 A CA 1.743 53.777 52.037 -0.005 0.000 0.628 161 A CB -0.639 18.329 19.000 -0.054 0.000 0.814 161 A HN 0.532 nan 8.150 nan 0.000 0.444 162 Q N -0.752 119.003 119.800 -0.076 0.000 2.083 162 Q HA -0.074 4.297 4.340 0.052 0.000 0.198 162 Q C 2.323 178.224 176.000 -0.164 0.000 0.969 162 Q CA 1.197 56.934 55.803 -0.111 0.000 0.838 162 Q CB -0.290 28.369 28.738 -0.131 0.000 0.900 162 Q HN 0.624 nan 8.270 nan 0.000 0.436 163 A N 1.188 123.888 122.820 -0.200 0.000 1.851 163 A HA -0.228 4.123 4.320 0.052 0.000 0.216 163 A C 1.992 179.408 177.584 -0.280 0.000 1.195 163 A CA 1.609 53.394 52.037 -0.421 0.000 0.622 163 A CB -0.935 17.873 19.000 -0.320 0.000 0.831 163 A HN 0.455 nan 8.150 nan 0.000 0.444 164 I N -0.731 119.891 120.570 0.085 0.000 2.113 164 I HA -0.352 3.849 4.170 0.052 0.000 0.242 164 I C 2.629 178.818 176.117 0.119 0.000 1.064 164 I CA 2.166 63.600 61.300 0.224 0.000 1.320 164 I CB -0.536 37.565 38.000 0.169 0.000 1.028 164 I HN 0.539 nan 8.210 nan 0.000 0.406 165 E N 1.013 121.228 120.200 0.025 0.000 2.058 165 E HA -0.235 4.146 4.350 0.052 0.000 0.194 165 E C 2.337 178.933 176.600 -0.006 0.000 0.997 165 E CA 1.335 57.738 56.400 0.006 0.000 0.801 165 E CB -0.037 29.648 29.700 -0.026 0.000 0.746 165 E HN 0.434 nan 8.360 nan 0.000 0.450 166 L N -0.484 120.690 121.223 -0.081 0.000 2.027 166 L HA -0.170 4.201 4.340 0.052 0.000 0.206 166 L C 2.473 179.334 176.870 -0.016 0.000 1.074 166 L CA 0.804 55.575 54.840 -0.115 0.000 0.745 166 L CB -0.503 41.398 42.059 -0.263 0.000 0.898 166 L HN 0.343 nan 8.230 nan 0.000 0.433 167 W N 0.376 121.690 121.300 0.024 0.000 2.374 167 W HA -0.175 4.489 4.660 0.006 0.000 0.288 167 W C 2.677 179.206 176.519 0.017 0.000 1.218 167 W CA 1.097 58.455 57.345 0.022 0.000 1.245 167 W CB -0.615 28.866 29.460 0.036 0.000 1.126 167 W HN 0.289 nan 8.180 nan 0.000 0.545 168 Q N 1.028 120.964 119.800 0.227 0.000 2.079 168 Q HA -0.174 4.197 4.340 0.052 0.000 0.200 168 Q C 2.228 178.281 176.000 0.089 0.000 0.974 168 Q CA 2.079 57.961 55.803 0.131 0.000 0.840 168 Q CB -0.566 28.230 28.738 0.097 0.000 0.898 168 Q HN 0.165 nan 8.270 nan 0.000 0.430 169 K N -0.743 119.699 120.400 0.069 0.000 2.032 169 K HA -0.155 4.197 4.320 0.052 0.000 0.209 169 K C 1.835 178.466 176.600 0.053 0.000 1.048 169 K CA 1.694 58.007 56.287 0.043 0.000 0.927 169 K CB -0.162 32.349 32.500 0.019 0.000 0.712 169 K HN 0.168 nan 8.250 nan 0.000 0.441 170 V N 1.693 121.655 119.914 0.080 0.000 2.261 170 V HA -0.302 3.849 4.120 0.052 0.000 0.246 170 V C 2.507 178.646 176.094 0.074 0.000 1.047 170 V CA 2.169 64.520 62.300 0.085 0.000 1.015 170 V CB -0.442 31.460 31.823 0.132 0.000 0.642 170 V HN 0.481 nan 8.190 nan 0.000 0.446 171 M N -0.025 119.628 119.600 0.087 0.000 2.106 171 M HA -0.261 4.250 4.480 0.052 0.000 0.259 171 M C 1.801 178.126 176.300 0.042 0.000 1.068 171 M CA 2.145 57.481 55.300 0.059 0.000 1.100 171 M CB -0.430 32.209 32.600 0.063 0.000 1.351 171 M HN 0.328 nan 8.290 nan 0.000 0.404 172 D N 0.310 120.736 120.400 0.043 0.000 2.309 172 D HA -0.087 4.584 4.640 0.052 0.000 0.212 172 D C 1.814 178.128 176.300 0.024 0.000 0.968 172 D CA 1.000 55.018 54.000 0.030 0.000 0.882 172 D CB -0.243 40.574 40.800 0.029 0.000 0.918 172 D HN 0.450 nan 8.370 nan 0.000 0.503 173 L N 0.097 121.336 121.223 0.027 0.000 2.478 173 L HA -0.000 4.371 4.340 0.052 0.000 0.223 173 L C 0.811 177.691 176.870 0.016 0.000 1.140 173 L CA 0.093 54.945 54.840 0.021 0.000 0.842 173 L CB -0.485 41.589 42.059 0.024 0.000 0.953 173 L HN 0.086 nan 8.230 nan 0.000 0.452 174 N N 0.875 119.586 118.700 0.017 0.000 2.714 174 N HA -0.192 4.580 4.740 0.052 0.000 0.252 174 N C -0.024 175.491 175.510 0.009 0.000 1.014 174 N CA 0.357 53.413 53.050 0.011 0.000 0.735 174 N CB -0.253 38.238 38.487 0.006 0.000 0.924 174 N HN 0.262 nan 8.380 nan 0.000 0.540 175 S N 0.303 116.011 115.700 0.013 0.000 2.541 175 S HA 0.465 4.966 4.470 0.052 0.000 0.283 175 S C -1.079 173.527 174.600 0.010 0.000 1.196 175 S CA -1.371 56.836 58.200 0.011 0.000 1.062 175 S CB 1.483 64.693 63.200 0.016 0.000 1.009 175 S HN 0.209 nan 8.310 nan 0.000 0.502 176 P HA 0.047 nan 4.420 nan 0.000 0.242 176 P C 0.947 178.256 177.300 0.014 0.000 1.197 176 P CA 0.239 63.344 63.100 0.008 0.000 0.765 176 P CB 0.149 31.846 31.700 -0.005 0.000 0.936 177 R N -0.267 120.241 120.500 0.013 0.000 2.075 177 R HA 0.045 4.416 4.340 0.052 0.000 0.226 177 R C 0.756 177.064 176.300 0.014 0.000 1.114 177 R CA 0.967 57.076 56.100 0.014 0.000 0.972 177 R CB 0.010 30.319 30.300 0.015 0.000 0.869 177 R HN 0.027 nan 8.270 nan 0.000 0.437 178 I N 1.869 122.449 120.570 0.016 0.000 2.404 178 I HA 0.131 4.332 4.170 0.052 0.000 0.293 178 I C -0.618 175.500 176.117 0.002 0.000 0.992 178 I CA -1.379 59.928 61.300 0.011 0.000 1.149 178 I CB 1.037 39.051 38.000 0.024 0.000 1.315 178 I HN 0.127 nan 8.210 nan 0.000 0.446 179 N N 4.673 123.367 118.700 -0.010 0.000 2.414 179 N HA -0.067 4.705 4.740 0.052 0.000 0.268 179 N C 0.964 176.456 175.510 -0.031 0.000 1.286 179 N CA 0.343 53.383 53.050 -0.017 0.000 0.896 179 N CB 0.546 39.017 38.487 -0.026 0.000 1.093 179 N HN 0.313 nan 8.380 nan 0.000 0.480 180 R N 1.426 121.914 120.500 -0.021 0.000 2.115 180 R HA -0.065 4.306 4.340 0.052 0.000 0.230 180 R C 1.890 178.163 176.300 -0.046 0.000 1.111 180 R CA 1.763 57.848 56.100 -0.026 0.000 0.976 180 R CB -0.736 29.558 30.300 -0.010 0.000 0.870 180 R HN 0.822 nan 8.270 nan 0.000 0.445 181 T N -2.125 112.401 114.554 -0.047 0.000 2.915 181 T HA -0.167 4.214 4.350 0.052 0.000 0.269 181 T C 1.777 176.422 174.700 -0.092 0.000 1.071 181 T CA 1.102 63.168 62.100 -0.057 0.000 1.132 181 T CB -0.126 68.716 68.868 -0.044 0.000 0.878 181 T HN 0.329 nan 8.240 nan 0.000 0.479 182 Q N 0.828 120.564 119.800 -0.106 0.000 2.046 182 Q HA -0.017 4.354 4.340 0.052 0.000 0.200 182 Q C 2.346 178.187 176.000 -0.265 0.000 0.975 182 Q CA 1.148 56.853 55.803 -0.163 0.000 0.836 182 Q CB -0.382 28.273 28.738 -0.138 0.000 0.896 182 Q HN 0.598 nan 8.270 nan 0.000 0.428 183 L N 0.178 121.260 121.223 -0.235 0.000 2.042 183 L HA -0.203 4.168 4.340 0.052 0.000 0.210 183 L C 2.488 179.219 176.870 -0.232 0.000 1.076 183 L CA 0.938 55.603 54.840 -0.292 0.000 0.749 183 L CB -0.537 41.459 42.059 -0.105 0.000 0.893 183 L HN 0.148 nan 8.230 nan 0.000 0.432 184 V N -0.213 119.621 119.914 -0.133 0.000 2.295 184 V HA -0.263 3.889 4.120 0.052 0.000 0.246 184 V C 2.438 178.465 176.094 -0.112 0.000 1.049 184 V CA 1.833 64.083 62.300 -0.084 0.000 1.024 184 V CB -0.488 31.304 31.823 -0.051 0.000 0.648 184 V HN 0.460 nan 8.190 nan 0.000 0.447 185 E N 0.033 120.145 120.200 -0.146 0.000 2.110 185 E HA -0.175 4.206 4.350 0.052 0.000 0.193 185 E C 2.429 178.905 176.600 -0.206 0.000 0.988 185 E CA 1.572 57.886 56.400 -0.144 0.000 0.804 185 E CB -0.213 29.407 29.700 -0.134 0.000 0.745 185 E HN 0.521 nan 8.360 nan 0.000 0.458 186 S N 0.910 116.365 115.700 -0.407 0.000 2.368 186 S HA -0.110 4.392 4.470 0.052 0.000 0.225 186 S C 2.064 176.467 174.600 -0.329 0.000 1.030 186 S CA 0.744 58.538 58.200 -0.676 0.000 0.999 186 S CB -0.138 62.078 63.200 -1.640 0.000 0.844 186 S HN 0.189 nan 8.310 nan 0.000 0.459 187 I N 2.108 122.569 120.570 -0.181 0.000 2.179 187 I HA -0.204 3.997 4.170 0.052 0.000 0.242 187 I C 2.070 178.248 176.117 0.102 0.000 1.088 187 I CA 0.914 62.294 61.300 0.135 0.000 1.357 187 I CB -0.443 37.632 38.000 0.124 0.000 1.051 187 I HN 0.221 nan 8.210 nan 0.000 0.409 188 N N 0.488 119.202 118.700 0.024 0.000 2.166 188 N HA -0.215 4.556 4.740 0.052 0.000 0.186 188 N C 1.761 177.289 175.510 0.029 0.000 1.019 188 N CA 1.351 54.413 53.050 0.019 0.000 0.856 188 N CB -0.352 38.131 38.487 -0.007 0.000 0.993 188 N HN 0.235 nan 8.380 nan 0.000 0.426 189 M N 1.132 120.767 119.600 0.058 0.000 2.117 189 M HA 0.011 4.522 4.480 0.052 0.000 0.262 189 M C 1.839 178.199 176.300 0.101 0.000 1.065 189 M CA 1.155 56.525 55.300 0.116 0.000 1.114 189 M CB -0.625 32.094 32.600 0.198 0.000 1.361 189 M HN 0.152 nan 8.290 nan 0.000 0.408 190 A N -0.234 122.729 122.820 0.238 0.000 1.933 190 A HA -0.190 4.162 4.320 0.052 0.000 0.218 190 A C 2.187 179.653 177.584 -0.196 0.000 1.175 190 A CA 1.848 53.908 52.037 0.038 0.000 0.628 190 A CB -0.657 18.630 19.000 0.478 0.000 0.814 190 A HN 0.589 nan 8.150 nan 0.000 0.444 191 K N -0.922 119.455 120.400 -0.038 0.000 2.026 191 K HA -0.118 4.233 4.320 0.052 0.000 0.208 191 K C 1.962 178.498 176.600 -0.108 0.000 1.048 191 K CA 1.397 57.653 56.287 -0.053 0.000 0.929 191 K CB -0.438 32.063 32.500 0.002 0.000 0.713 191 K HN 0.413 nan 8.250 nan 0.000 0.439 192 L N 1.646 122.808 121.223 -0.101 0.000 2.042 192 L HA -0.160 4.212 4.340 0.052 0.000 0.210 192 L C 1.908 178.668 176.870 -0.182 0.000 1.076 192 L CA 1.595 56.375 54.840 -0.101 0.000 0.749 192 L CB -0.365 41.658 42.059 -0.061 0.000 0.893 192 L HN 0.129 nan 8.230 nan 0.000 0.432 193 L N -1.194 119.818 121.223 -0.351 0.000 2.109 193 L HA -0.145 4.226 4.340 0.052 0.000 0.207 193 L C 2.588 179.132 176.870 -0.544 0.000 1.086 193 L CA 0.993 55.520 54.840 -0.521 0.000 0.760 193 L CB -0.532 40.986 42.059 -0.902 0.000 0.910 193 L HN 0.367 nan 8.230 nan 0.000 0.437 194 Q N 0.913 120.363 119.800 -0.584 0.000 2.002 194 Q HA -0.222 4.149 4.340 0.052 0.000 0.204 194 Q C 2.254 178.223 176.000 -0.052 0.000 0.988 194 Q CA 1.886 57.584 55.803 -0.175 0.000 0.843 194 Q CB -0.101 28.599 28.738 -0.063 0.000 0.908 194 Q HN 0.256 nan 8.270 nan 0.000 0.420 195 R N -0.405 120.059 120.500 -0.060 0.000 2.103 195 R HA -0.132 4.240 4.340 0.052 0.000 0.242 195 R C 2.436 178.734 176.300 -0.004 0.000 1.142 195 R CA 1.747 57.843 56.100 -0.007 0.000 0.960 195 R CB -0.360 29.932 30.300 -0.014 0.000 0.858 195 R HN 0.267 nan 8.270 nan 0.000 0.439 196 R N -0.147 120.329 120.500 -0.040 0.000 2.096 196 R HA -0.078 4.293 4.340 0.052 0.000 0.235 196 R C 2.486 178.777 176.300 -0.016 0.000 1.127 196 R CA 1.413 57.491 56.100 -0.036 0.000 0.968 196 R CB -0.440 29.828 30.300 -0.054 0.000 0.861 196 R HN 0.156 nan 8.270 nan 0.000 0.440 197 S N 0.961 116.678 115.700 0.029 0.000 2.355 197 S HA -0.144 4.357 4.470 0.052 0.000 0.222 197 S C 1.342 176.051 174.600 0.182 0.000 1.031 197 S CA 1.464 59.746 58.200 0.138 0.000 0.993 197 S CB -0.164 63.165 63.200 0.216 0.000 0.859 197 S HN 0.192 nan 8.310 nan 0.000 0.453 198 D N 1.282 121.763 120.400 0.135 0.000 2.116 198 D HA -0.093 4.578 4.640 0.052 0.000 0.193 198 D C 1.947 178.274 176.300 0.045 0.000 0.998 198 D CA 1.144 55.218 54.000 0.123 0.000 0.836 198 D CB -0.496 40.375 40.800 0.119 0.000 0.951 198 D HN 0.374 nan 8.370 nan 0.000 0.449 199 L N 0.657 121.897 121.223 0.029 0.000 2.027 199 L HA -0.147 4.224 4.340 0.052 0.000 0.206 199 L C 2.496 179.254 176.870 -0.187 0.000 1.074 199 L CA 1.338 56.155 54.840 -0.039 0.000 0.745 199 L CB -0.493 41.548 42.059 -0.029 0.000 0.898 199 L HN 0.149 nan 8.230 nan 0.000 0.433 200 E N -0.550 119.550 120.200 -0.166 0.000 2.204 200 E HA -0.247 4.135 4.350 0.052 0.000 0.194 200 E C 1.408 177.846 176.600 -0.271 0.000 0.989 200 E CA 1.565 57.809 56.400 -0.260 0.000 0.824 200 E CB -0.267 29.248 29.700 -0.308 0.000 0.756 200 E HN 0.620 nan 8.360 nan 0.000 0.477 201 H N -1.202 117.886 119.070 0.030 0.000 2.551 201 H HA 0.200 4.787 4.556 0.051 0.000 0.271 201 H C -0.460 174.987 175.328 0.198 0.000 0.984 201 H CA 0.406 56.523 56.048 0.115 0.000 1.164 201 H CB 0.266 30.054 29.762 0.044 0.000 1.437 201 H HN 0.287 nan 8.280 nan 0.000 0.550 202 H N -0.459 118.622 119.070 0.018 0.000 2.791 202 H HA -0.240 4.348 4.556 0.052 0.000 0.302 202 H C -0.234 174.841 175.328 -0.421 0.000 1.198 202 H CA 0.840 56.781 56.048 -0.178 0.000 1.145 202 H CB -1.981 27.793 29.762 0.018 0.000 1.385 202 H HN 0.594 nan 8.280 nan 0.000 0.409 203 H N 0.922 119.790 119.070 -0.337 0.000 2.572 203 H HA 0.123 4.709 4.556 0.050 0.000 0.248 203 H C 0.413 175.615 175.328 -0.210 0.000 1.397 203 H CA -0.398 55.541 56.048 -0.183 0.000 1.319 203 H CB 0.163 29.882 29.762 -0.072 0.000 1.452 203 H HN 0.552 nan 8.280 nan 0.000 0.535 204 H N 2.522 121.614 119.070 0.037 0.000 2.553 204 H HA 0.011 4.598 4.556 0.051 0.000 0.265 204 H C 0.785 176.100 175.328 -0.022 0.000 0.964 204 H CA 0.058 56.120 56.048 0.024 0.000 1.156 204 H CB 0.615 30.412 29.762 0.058 0.000 1.411 204 H HN 0.639 nan 8.280 nan 0.000 0.558 205 H N 0.435 119.387 119.070 -0.196 0.000 2.630 205 H HA 0.440 5.029 4.556 0.054 0.000 0.343 205 H C 0.195 175.406 175.328 -0.195 0.000 1.232 205 H CA -0.594 55.321 56.048 -0.222 0.000 1.294 205 H CB 1.806 31.433 29.762 -0.225 0.000 1.746 205 H HN 0.324 nan 8.280 nan 0.000 0.593 206 H N 0.000 119.004 119.070 -0.110 0.000 2.539 206 H HA 0.000 4.592 4.556 0.059 0.000 0.296 206 H CA 0.000 55.985 56.048 -0.105 0.000 1.023 206 H CB 0.000 29.732 29.762 -0.049 0.000 1.292 206 H HN 0.000 nan 8.280 nan 0.000 0.496