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 1en6_1_C DATA FIRST_RESID 1 DATA SEQUENCE SYTLPSLPYA YDALEPHFDK QTMEIHHTKH HQTYVNNANA ALESLPEFAN DATA SEQUENCE LPVEELITKL DQLPADKKTV LRNNAGGHAN HSLFWKGLKK GTTLQGDLKA DATA SEQUENCE AIERDFGSVD NFKAEFEKAA ASRFGSGWAW LVLKGDKLAV VSTANLDSPL DATA SEQUENCE MGEAISGASG FPIMGLDVWE HAYYLKFQNR RPDYIKEFWN VVNWDEAAAR DATA SEQUENCE FAAKK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.591 174.600 -0.015 0.000 1.055 1 S CA 0.000 58.119 58.200 -0.134 0.000 1.107 1 S CB 0.000 63.161 63.200 -0.065 0.000 0.593 2 Y N 2.116 122.427 120.300 0.018 0.000 2.301 2 Y HA 0.609 5.159 4.550 0.000 0.000 0.328 2 Y C 1.393 177.265 175.900 -0.046 0.000 1.242 2 Y CA -0.763 57.339 58.100 0.004 0.000 1.323 2 Y CB 0.665 39.060 38.460 -0.108 0.000 1.266 2 Y HN 0.688 nan 8.280 nan 0.000 0.527 3 T N -0.456 114.192 114.554 0.156 0.000 2.906 3 T HA 0.508 4.858 4.350 0.000 0.000 0.295 3 T C -1.044 173.661 174.700 0.010 0.000 1.061 3 T CA -1.049 61.081 62.100 0.050 0.000 1.000 3 T CB 1.532 70.436 68.868 0.061 0.000 1.103 3 T HN 0.449 nan 8.240 nan 0.000 0.486 4 L N 4.112 125.290 121.223 -0.076 0.000 2.477 4 L HA 0.392 4.732 4.340 0.000 0.000 0.272 4 L C -2.072 174.795 176.870 -0.005 0.000 1.157 4 L CA -1.318 53.423 54.840 -0.164 0.000 0.889 4 L CB -0.025 41.869 42.059 -0.276 0.000 1.158 4 L HN 0.519 nan 8.230 nan 0.000 0.473 5 P HA 0.137 nan 4.420 nan 0.000 0.275 5 P C -0.798 176.605 177.300 0.172 0.000 1.228 5 P CA -0.402 62.800 63.100 0.171 0.000 0.786 5 P CB 0.945 32.805 31.700 0.267 0.000 0.927 6 S N 1.521 117.258 115.700 0.062 0.000 2.580 6 S HA 0.242 4.712 4.470 0.000 0.000 0.274 6 S C 0.363 174.836 174.600 -0.211 0.000 1.329 6 S CA -0.374 57.803 58.200 -0.038 0.000 1.036 6 S CB 0.023 63.188 63.200 -0.059 0.000 0.919 6 S HN 0.297 nan 8.310 nan 0.000 0.515 7 L N 3.690 124.624 121.223 -0.481 0.000 2.397 7 L HA 0.313 4.653 4.340 0.000 0.000 0.271 7 L C -1.663 174.829 176.870 -0.629 0.000 1.148 7 L CA -1.600 52.794 54.840 -0.744 0.000 0.825 7 L CB 0.120 41.543 42.059 -1.059 0.000 1.117 7 L HN 0.439 nan 8.230 nan 0.000 0.456 8 P HA 0.067 nan 4.420 nan 0.000 0.253 8 P C -1.646 175.479 177.300 -0.291 0.000 1.281 8 P CA 0.481 63.352 63.100 -0.381 0.000 0.792 8 P CB -0.061 31.524 31.700 -0.192 0.000 1.193 9 Y N -4.178 116.037 120.300 -0.142 0.000 2.750 9 Y HA 0.716 5.266 4.550 0.000 0.000 0.335 9 Y C -0.563 175.203 175.900 -0.224 0.000 1.252 9 Y CA -2.899 55.120 58.100 -0.134 0.000 1.064 9 Y CB -0.007 38.404 38.460 -0.081 0.000 1.321 9 Y HN -0.224 nan 8.280 nan 0.000 0.451 10 A N 0.102 122.984 122.820 0.102 0.000 2.346 10 A HA 0.356 4.676 4.320 0.000 0.000 0.252 10 A C -0.162 177.454 177.584 0.054 0.000 1.089 10 A CA -0.271 51.746 52.037 -0.032 0.000 0.797 10 A CB -0.276 18.736 19.000 0.020 0.000 1.047 10 A HN 0.809 nan 8.150 nan 0.000 0.494 11 Y N 0.097 120.457 120.300 0.099 0.000 2.421 11 Y HA -0.112 4.438 4.550 0.000 0.000 0.292 11 Y C 1.484 177.451 175.900 0.111 0.000 1.136 11 Y CA 1.851 60.014 58.100 0.104 0.000 1.255 11 Y CB -0.203 38.295 38.460 0.063 0.000 0.991 11 Y HN 0.789 nan 8.280 nan 0.000 0.552 12 D N -1.843 118.683 120.400 0.210 0.000 2.368 12 D HA 0.186 4.826 4.640 0.000 0.000 0.218 12 D C 1.609 177.949 176.300 0.066 0.000 1.112 12 D CA 0.509 54.589 54.000 0.134 0.000 0.834 12 D CB -0.360 40.500 40.800 0.100 0.000 0.953 12 D HN 0.095 nan 8.370 nan 0.000 0.505 13 A N 0.254 123.097 122.820 0.038 0.000 2.172 13 A HA 0.083 4.403 4.320 0.000 0.000 0.216 13 A C 1.776 179.275 177.584 -0.141 0.000 1.154 13 A CA 0.568 52.565 52.037 -0.067 0.000 0.701 13 A CB -0.472 18.457 19.000 -0.118 0.000 0.789 13 A HN 0.383 nan 8.150 nan 0.000 0.465 14 L N -0.508 120.665 121.223 -0.083 0.000 2.693 14 L HA 0.143 4.483 4.340 0.000 0.000 0.235 14 L C 0.152 177.037 176.870 0.025 0.000 1.127 14 L CA -0.368 54.435 54.840 -0.062 0.000 0.914 14 L CB -0.033 42.003 42.059 -0.038 0.000 1.193 14 L HN 0.208 nan 8.230 nan 0.000 0.502 15 E N 2.291 122.501 120.200 0.017 0.000 2.418 15 E HA 0.017 4.367 4.350 0.000 0.000 0.261 15 E C -1.651 174.839 176.600 -0.184 0.000 1.070 15 E CA -1.040 55.344 56.400 -0.025 0.000 0.931 15 E CB 0.587 30.285 29.700 -0.003 0.000 0.954 15 E HN -0.006 nan 8.360 nan 0.000 0.439 16 P HA 0.067 nan 4.420 nan 0.000 0.254 16 P C 0.344 177.538 177.300 -0.176 0.000 1.494 16 P CA 0.358 63.323 63.100 -0.224 0.000 0.961 16 P CB 0.272 31.846 31.700 -0.209 0.000 1.493 17 H N -0.426 118.718 119.070 0.123 0.000 2.320 17 H HA 0.160 4.717 4.556 0.000 0.000 0.309 17 H C 0.365 176.028 175.328 0.559 0.000 1.057 17 H CA 0.666 56.844 56.048 0.217 0.000 1.374 17 H CB -0.347 29.407 29.762 -0.014 0.000 1.421 17 H HN 0.102 nan 8.280 nan 0.000 0.532 18 F N 3.420 123.574 119.950 0.340 0.000 2.427 18 F HA 0.158 4.685 4.527 0.000 0.000 0.346 18 F C 0.439 176.386 175.800 0.245 0.000 1.120 18 F CA -2.148 56.072 58.000 0.367 0.000 1.033 18 F CB 0.791 40.008 39.000 0.362 0.000 1.126 18 F HN 0.116 nan 8.300 nan 0.000 0.462 19 D N 2.778 123.406 120.400 0.380 0.000 2.414 19 D HA 0.002 4.643 4.640 0.000 0.000 0.242 19 D C 0.834 177.265 176.300 0.218 0.000 1.129 19 D CA -0.243 53.886 54.000 0.216 0.000 0.885 19 D CB 1.318 42.190 40.800 0.120 0.000 1.198 19 D HN 0.716 nan 8.370 nan 0.000 0.437 20 K N 1.602 122.101 120.400 0.165 0.000 2.097 20 K HA -0.295 4.025 4.320 0.000 0.000 0.206 20 K C 1.944 178.605 176.600 0.102 0.000 1.049 20 K CA 1.185 57.572 56.287 0.166 0.000 0.933 20 K CB -0.159 32.425 32.500 0.139 0.000 0.717 20 K HN 0.507 nan 8.250 nan 0.000 0.442 21 Q N 0.542 120.383 119.800 0.069 0.000 2.084 21 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 21 Q C 1.606 177.630 176.000 0.040 0.000 0.978 21 Q CA 2.232 58.050 55.803 0.025 0.000 0.844 21 Q CB -0.106 28.646 28.738 0.023 0.000 0.898 21 Q HN 0.490 nan 8.270 nan 0.000 0.426 22 T N 0.832 115.449 114.554 0.105 0.000 2.777 22 T HA -0.112 4.238 4.350 0.000 0.000 0.266 22 T C 1.804 176.652 174.700 0.248 0.000 1.040 22 T CA 1.218 63.410 62.100 0.154 0.000 1.141 22 T CB -0.069 68.897 68.868 0.164 0.000 0.868 22 T HN 0.255 nan 8.240 nan 0.000 0.444 23 M N 1.155 120.923 119.600 0.280 0.000 2.106 23 M HA -0.113 4.367 4.480 0.000 0.000 0.259 23 M C 2.294 178.654 176.300 0.099 0.000 1.068 23 M CA 1.561 57.071 55.300 0.350 0.000 1.100 23 M CB -1.074 31.774 32.600 0.414 0.000 1.351 23 M HN 0.392 nan 8.290 nan 0.000 0.404 24 E N 0.293 120.339 120.200 -0.256 0.000 2.072 24 E HA -0.157 4.193 4.350 0.000 0.000 0.191 24 E C 1.967 178.422 176.600 -0.242 0.000 0.985 24 E CA 0.927 56.887 56.400 -0.733 0.000 0.801 24 E CB 0.202 29.428 29.700 -0.790 0.000 0.750 24 E HN 0.297 nan 8.360 nan 0.000 0.452 25 I N 0.801 121.331 120.570 -0.066 0.000 2.202 25 I HA -0.241 3.929 4.170 0.000 0.000 0.242 25 I C 2.419 178.623 176.117 0.144 0.000 1.091 25 I CA 1.647 62.941 61.300 -0.011 0.000 1.368 25 I CB -1.602 36.404 38.000 0.010 0.000 1.058 25 I HN 0.364 nan 8.210 nan 0.000 0.410 26 H N -0.356 118.842 119.070 0.214 0.000 2.352 26 H HA -0.248 4.309 4.556 0.000 0.000 0.299 26 H C 2.529 178.152 175.328 0.492 0.000 1.097 26 H CA 1.978 58.278 56.048 0.420 0.000 1.311 26 H CB 0.140 30.269 29.762 0.610 0.000 1.377 26 H HN 0.362 nan 8.280 nan 0.000 0.504 27 H N -0.513 118.751 119.070 0.322 0.000 2.294 27 H HA -0.093 4.464 4.556 0.000 0.000 0.306 27 H C 2.293 177.681 175.328 0.099 0.000 1.065 27 H CA 1.845 57.993 56.048 0.166 0.000 1.343 27 H CB 0.000 29.655 29.762 -0.180 0.000 1.396 27 H HN 0.493 nan 8.280 nan 0.000 0.506 28 T N -1.280 113.225 114.554 -0.082 0.000 3.035 28 T HA 0.014 4.364 4.350 0.000 0.000 0.268 28 T C 1.572 176.163 174.700 -0.181 0.000 1.109 28 T CA 0.496 62.481 62.100 -0.193 0.000 1.119 28 T CB 0.218 69.019 68.868 -0.112 0.000 0.900 28 T HN 0.153 nan 8.240 nan 0.000 0.503 29 K N 0.101 120.397 120.400 -0.175 0.000 2.266 29 K HA 0.227 4.547 4.320 0.000 0.000 0.209 29 K C 2.338 178.718 176.600 -0.367 0.000 1.065 29 K CA 0.624 56.739 56.287 -0.286 0.000 0.946 29 K CB -0.634 31.637 32.500 -0.382 0.000 1.069 29 K HN 0.365 nan 8.250 nan 0.000 0.472 30 H N 0.594 119.519 119.070 -0.241 0.000 2.276 30 H HA -0.072 4.484 4.556 0.000 0.000 0.301 30 H C 2.208 177.111 175.328 -0.709 0.000 1.073 30 H CA 1.678 57.436 56.048 -0.484 0.000 1.311 30 H CB -0.367 29.155 29.762 -0.400 0.000 1.379 30 H HN 0.426 nan 8.280 nan 0.000 0.494 31 H N 0.343 119.259 119.070 -0.257 0.000 2.353 31 H HA -0.168 4.389 4.556 0.000 0.000 0.300 31 H C 2.477 177.701 175.328 -0.173 0.000 1.090 31 H CA 1.221 57.191 56.048 -0.131 0.000 1.327 31 H CB 0.438 30.368 29.762 0.279 0.000 1.383 31 H HN 0.169 nan 8.280 nan 0.000 0.508 32 Q N 0.223 119.943 119.800 -0.133 0.000 2.096 32 Q HA -0.124 4.216 4.340 0.000 0.000 0.204 32 Q C 2.187 178.084 176.000 -0.171 0.000 0.982 32 Q CA 2.370 58.060 55.803 -0.189 0.000 0.850 32 Q CB -0.377 28.237 28.738 -0.207 0.000 0.901 32 Q HN 0.383 nan 8.270 nan 0.000 0.422 33 T N -0.057 114.330 114.554 -0.278 0.000 2.746 33 T HA -0.138 4.212 4.350 0.000 0.000 0.267 33 T C 1.116 175.739 174.700 -0.128 0.000 1.039 33 T CA 1.479 63.429 62.100 -0.250 0.000 1.142 33 T CB -0.407 68.254 68.868 -0.344 0.000 0.866 33 T HN 0.337 nan 8.240 nan 0.000 0.444 34 Y N 1.033 121.358 120.300 0.042 0.000 2.181 34 Y HA -0.031 4.519 4.550 0.000 0.000 0.288 34 Y C 2.580 178.521 175.900 0.067 0.000 1.146 34 Y CA -0.482 57.660 58.100 0.070 0.000 1.164 34 Y CB -1.395 37.122 38.460 0.096 0.000 0.982 34 Y HN 0.019 nan 8.280 nan 0.000 0.515 35 V N 0.683 120.682 119.914 0.142 0.000 2.295 35 V HA -0.304 3.816 4.120 0.000 0.000 0.246 35 V C 2.047 178.163 176.094 0.037 0.000 1.049 35 V CA 2.082 64.378 62.300 -0.007 0.000 1.024 35 V CB -0.634 31.101 31.823 -0.147 0.000 0.648 35 V HN 0.403 nan 8.190 nan 0.000 0.447 36 N N 0.863 119.566 118.700 0.006 0.000 2.069 36 N HA -0.148 4.592 4.740 0.000 0.000 0.191 36 N C 1.649 177.178 175.510 0.032 0.000 1.031 36 N CA 1.588 54.639 53.050 0.001 0.000 0.852 36 N CB -0.673 37.798 38.487 -0.027 0.000 1.018 36 N HN 0.461 nan 8.380 nan 0.000 0.423 37 N N 0.902 119.639 118.700 0.062 0.000 2.188 37 N HA -0.035 4.705 4.740 0.000 0.000 0.184 37 N C 1.616 177.182 175.510 0.092 0.000 1.018 37 N CA 1.088 54.185 53.050 0.079 0.000 0.858 37 N CB -0.414 38.141 38.487 0.113 0.000 0.989 37 N HN 0.252 nan 8.380 nan 0.000 0.426 38 A N 1.535 124.437 122.820 0.137 0.000 1.877 38 A HA -0.121 4.199 4.320 0.000 0.000 0.216 38 A C 2.070 179.699 177.584 0.075 0.000 1.186 38 A CA 1.326 53.462 52.037 0.166 0.000 0.620 38 A CB -0.497 18.704 19.000 0.335 0.000 0.822 38 A HN 0.202 nan 8.150 nan 0.000 0.443 39 N N 0.534 119.256 118.700 0.037 0.000 2.104 39 N HA -0.122 4.618 4.740 0.000 0.000 0.190 39 N C 1.871 177.363 175.510 -0.030 0.000 1.024 39 N CA 1.627 54.645 53.050 -0.053 0.000 0.853 39 N CB -0.625 37.836 38.487 -0.044 0.000 1.008 39 N HN 0.466 nan 8.380 nan 0.000 0.424 40 A N 0.743 123.563 122.820 -0.000 0.000 1.908 40 A HA -0.012 4.308 4.320 0.000 0.000 0.218 40 A C 2.311 179.899 177.584 0.007 0.000 1.181 40 A CA 2.022 54.060 52.037 0.003 0.000 0.627 40 A CB -0.785 18.223 19.000 0.012 0.000 0.818 40 A HN 0.332 nan 8.150 nan 0.000 0.445 41 A N -0.704 122.126 122.820 0.017 0.000 1.968 41 A HA 0.133 4.453 4.320 0.000 0.000 0.217 41 A C 2.005 179.597 177.584 0.013 0.000 1.169 41 A CA 1.194 53.242 52.037 0.019 0.000 0.638 41 A CB -0.428 18.590 19.000 0.029 0.000 0.812 41 A HN 0.449 nan 8.150 nan 0.000 0.446 42 L N -0.662 120.559 121.223 -0.003 0.000 2.492 42 L HA -0.047 4.294 4.340 0.000 0.000 0.223 42 L C 2.287 179.154 176.870 -0.005 0.000 1.132 42 L CA 0.793 55.630 54.840 -0.006 0.000 0.850 42 L CB -0.188 41.827 42.059 -0.074 0.000 0.966 42 L HN 0.412 nan 8.230 nan 0.000 0.454 43 E N 0.993 121.186 120.200 -0.012 0.000 2.118 43 E HA -0.224 4.126 4.350 0.000 0.000 0.195 43 E C 1.971 178.575 176.600 0.007 0.000 0.992 43 E CA 1.713 58.107 56.400 -0.009 0.000 0.804 43 E CB -0.008 29.686 29.700 -0.009 0.000 0.741 43 E HN 0.411 nan 8.360 nan 0.000 0.458 44 S N -0.976 114.736 115.700 0.020 0.000 2.634 44 S HA 0.179 4.649 4.470 0.000 0.000 0.221 44 S C 0.103 174.736 174.600 0.056 0.000 0.952 44 S CA -0.382 57.836 58.200 0.030 0.000 0.930 44 S CB 0.164 63.381 63.200 0.028 0.000 0.780 44 S HN 0.105 nan 8.310 nan 0.000 0.498 45 L N 1.274 122.543 121.223 0.076 0.000 2.594 45 L HA 0.469 4.809 4.340 0.000 0.000 0.245 45 L C -2.160 174.776 176.870 0.111 0.000 1.460 45 L CA -1.656 53.273 54.840 0.150 0.000 0.865 45 L CB 1.343 43.561 42.059 0.265 0.000 1.131 45 L HN -0.048 nan 8.230 nan 0.000 0.506 46 P HA -0.195 nan 4.420 nan 0.000 0.217 46 P C 0.953 178.222 177.300 -0.052 0.000 1.151 46 P CA 1.246 64.341 63.100 -0.007 0.000 0.849 46 P CB 0.446 32.136 31.700 -0.018 0.000 0.787 47 E N -1.622 118.499 120.200 -0.131 0.000 2.110 47 E HA -0.145 4.206 4.350 0.000 0.000 0.193 47 E C 1.499 177.859 176.600 -0.399 0.000 0.988 47 E CA 1.297 57.498 56.400 -0.331 0.000 0.804 47 E CB -0.936 28.422 29.700 -0.569 0.000 0.745 47 E HN 0.377 nan 8.360 nan 0.000 0.458 48 F N -0.170 119.783 119.950 0.006 0.000 2.505 48 F HA 0.339 4.866 4.527 0.000 0.000 0.289 48 F C 2.189 177.990 175.800 0.001 0.000 1.101 48 F CA 0.362 58.371 58.000 0.015 0.000 1.446 48 F CB -0.579 38.434 39.000 0.023 0.000 1.123 48 F HN -0.020 nan 8.300 nan 0.000 0.564 49 A N 1.267 124.167 122.820 0.133 0.000 2.093 49 A HA -0.246 4.074 4.320 0.000 0.000 0.222 49 A C 1.911 179.483 177.584 -0.020 0.000 1.162 49 A CA 2.068 54.106 52.037 0.002 0.000 0.655 49 A CB -1.013 17.970 19.000 -0.028 0.000 0.805 49 A HN 0.559 nan 8.150 nan 0.000 0.461 50 N N -0.440 118.277 118.700 0.029 0.000 2.280 50 N HA 0.108 4.849 4.740 0.000 0.000 0.192 50 N C 0.275 175.841 175.510 0.093 0.000 1.109 50 N CA -0.089 52.986 53.050 0.041 0.000 0.855 50 N CB -0.269 38.230 38.487 0.019 0.000 0.974 50 N HN 0.445 nan 8.380 nan 0.000 0.482 51 L N 1.222 122.527 121.223 0.136 0.000 2.436 51 L HA 0.359 4.699 4.340 0.000 0.000 0.265 51 L C -2.064 174.950 176.870 0.241 0.000 1.168 51 L CA -1.784 53.158 54.840 0.170 0.000 0.815 51 L CB 0.147 42.324 42.059 0.197 0.000 1.109 51 L HN -0.166 nan 8.230 nan 0.000 0.462 52 P HA -0.006 nan 4.420 nan 0.000 0.271 52 P C 0.658 178.066 177.300 0.180 0.000 1.218 52 P CA -0.259 62.953 63.100 0.187 0.000 0.780 52 P CB 1.054 32.821 31.700 0.111 0.000 0.901 53 V N 2.592 122.563 119.914 0.095 0.000 2.380 53 V HA -0.290 3.831 4.120 0.000 0.000 0.251 53 V C 1.617 177.705 176.094 -0.009 0.000 1.063 53 V CA 2.190 64.481 62.300 -0.016 0.000 1.055 53 V CB -0.840 30.763 31.823 -0.367 0.000 0.657 53 V HN 0.515 nan 8.190 nan 0.000 0.455 54 E N -0.100 120.083 120.200 -0.028 0.000 2.204 54 E HA -0.222 4.128 4.350 0.000 0.000 0.195 54 E C 2.143 178.755 176.600 0.020 0.000 0.990 54 E CA 1.579 57.967 56.400 -0.021 0.000 0.821 54 E CB -0.189 29.512 29.700 0.001 0.000 0.750 54 E HN 0.787 nan 8.360 nan 0.000 0.477 55 E N -0.219 120.016 120.200 0.058 0.000 2.122 55 E HA -0.083 4.267 4.350 0.000 0.000 0.190 55 E C 1.891 178.545 176.600 0.090 0.000 0.977 55 E CA 0.197 56.641 56.400 0.074 0.000 0.820 55 E CB 0.041 29.795 29.700 0.090 0.000 0.770 55 E HN 0.175 nan 8.360 nan 0.000 0.462 56 L N 1.880 123.175 121.223 0.120 0.000 2.042 56 L HA -0.159 4.181 4.340 0.000 0.000 0.210 56 L C 2.187 179.086 176.870 0.049 0.000 1.076 56 L CA 1.695 56.611 54.840 0.127 0.000 0.749 56 L CB -0.483 41.689 42.059 0.188 0.000 0.893 56 L HN 0.341 nan 8.230 nan 0.000 0.432 57 I N -2.972 117.612 120.570 0.025 0.000 3.334 57 I HA -0.052 4.118 4.170 0.000 0.000 0.282 57 I C 1.567 177.670 176.117 -0.023 0.000 1.313 57 I CA 1.155 62.445 61.300 -0.016 0.000 1.396 57 I CB -1.134 36.838 38.000 -0.047 0.000 1.054 57 I HN 0.430 nan 8.210 nan 0.000 0.495 58 T N -2.502 112.052 114.554 -0.000 0.000 3.060 58 T HA 0.233 4.583 4.350 0.000 0.000 0.249 58 T C 1.092 175.800 174.700 0.014 0.000 1.079 58 T CA -0.158 61.943 62.100 0.001 0.000 1.013 58 T CB -0.074 68.803 68.868 0.015 0.000 0.975 58 T HN 0.440 nan 8.240 nan 0.000 0.518 59 K N 0.797 121.209 120.400 0.019 0.000 2.646 59 K HA 0.443 4.763 4.320 0.000 0.000 0.206 59 K C 1.001 177.574 176.600 -0.044 0.000 1.069 59 K CA -0.193 56.111 56.287 0.029 0.000 1.067 59 K CB 0.327 32.897 32.500 0.117 0.000 0.807 59 K HN 0.230 nan 8.250 nan 0.000 0.482 60 L N 0.789 121.977 121.223 -0.058 0.000 2.127 60 L HA -0.207 4.133 4.340 0.000 0.000 0.211 60 L C 1.387 178.210 176.870 -0.080 0.000 1.089 60 L CA 1.184 55.969 54.840 -0.091 0.000 0.757 60 L CB -0.247 41.776 42.059 -0.059 0.000 0.899 60 L HN 0.286 nan 8.230 nan 0.000 0.434 61 D N -0.198 120.179 120.400 -0.038 0.000 2.264 61 D HA -0.147 4.493 4.640 0.000 0.000 0.208 61 D C 2.047 178.343 176.300 -0.007 0.000 0.966 61 D CA 0.907 54.896 54.000 -0.018 0.000 0.864 61 D CB 0.030 40.830 40.800 -0.000 0.000 0.933 61 D HN 0.515 nan 8.370 nan 0.000 0.499 62 Q N -0.101 119.698 119.800 -0.001 0.000 2.451 62 Q HA 0.114 4.454 4.340 0.000 0.000 0.206 62 Q C 0.657 176.673 176.000 0.027 0.000 0.947 62 Q CA 0.118 55.963 55.803 0.070 0.000 0.937 62 Q CB 0.614 29.471 28.738 0.198 0.000 1.025 62 Q HN 0.264 nan 8.270 nan 0.000 0.511 63 L N 2.583 123.711 121.223 -0.158 0.000 2.439 63 L HA 0.271 4.611 4.340 0.000 0.000 0.261 63 L C -1.857 174.972 176.870 -0.067 0.000 1.153 63 L CA -2.119 52.580 54.840 -0.234 0.000 0.808 63 L CB -0.017 41.838 42.059 -0.339 0.000 1.126 63 L HN -0.040 nan 8.230 nan 0.000 0.460 64 P HA 0.021 nan 4.420 nan 0.000 0.271 64 P C 0.132 177.426 177.300 -0.011 0.000 1.218 64 P CA -0.218 62.886 63.100 0.006 0.000 0.780 64 P CB 1.029 32.745 31.700 0.027 0.000 0.901 65 A N 3.640 126.460 122.820 -0.000 0.000 1.915 65 A HA -0.251 4.069 4.320 0.000 0.000 0.220 65 A C 1.704 179.287 177.584 -0.002 0.000 1.198 65 A CA 2.345 54.381 52.037 -0.002 0.000 0.647 65 A CB -1.398 17.605 19.000 0.005 0.000 0.825 65 A HN 0.719 nan 8.150 nan 0.000 0.456 66 D N -1.642 118.759 120.400 0.003 0.000 2.378 66 D HA -0.089 4.552 4.640 0.000 0.000 0.227 66 D C 1.145 177.446 176.300 0.002 0.000 1.012 66 D CA 0.839 54.842 54.000 0.005 0.000 0.905 66 D CB -0.093 40.713 40.800 0.010 0.000 0.895 66 D HN 0.335 nan 8.370 nan 0.000 0.532 67 K N 0.244 120.638 120.400 -0.010 0.000 2.380 67 K HA 0.096 4.416 4.320 0.000 0.000 0.198 67 K C 1.806 178.386 176.600 -0.034 0.000 1.070 67 K CA -0.152 56.124 56.287 -0.019 0.000 1.040 67 K CB 0.658 33.139 32.500 -0.032 0.000 0.903 67 K HN 0.120 nan 8.250 nan 0.000 0.549 68 K N 1.080 121.458 120.400 -0.037 0.000 2.026 68 K HA -0.097 4.223 4.320 0.000 0.000 0.208 68 K C 1.672 178.261 176.600 -0.019 0.000 1.048 68 K CA 1.847 58.109 56.287 -0.042 0.000 0.929 68 K CB 0.123 32.602 32.500 -0.035 0.000 0.713 68 K HN -0.069 nan 8.250 nan 0.000 0.439 69 T N 0.539 115.092 114.554 -0.002 0.000 2.737 69 T HA -0.129 4.221 4.350 0.000 0.000 0.265 69 T C 1.738 176.453 174.700 0.025 0.000 1.038 69 T CA 1.285 63.393 62.100 0.014 0.000 1.144 69 T CB -0.230 68.650 68.868 0.020 0.000 0.866 69 T HN 0.118 nan 8.240 nan 0.000 0.434 70 V N 1.151 121.081 119.914 0.027 0.000 2.332 70 V HA -0.092 4.028 4.120 0.000 0.000 0.248 70 V C 2.203 178.326 176.094 0.048 0.000 1.055 70 V CA 1.621 63.948 62.300 0.044 0.000 1.038 70 V CB -0.456 31.391 31.823 0.040 0.000 0.651 70 V HN 0.476 nan 8.190 nan 0.000 0.450 71 L N -0.274 120.965 121.223 0.027 0.000 2.179 71 L HA -0.053 4.287 4.340 0.000 0.000 0.208 71 L C 2.737 179.623 176.870 0.026 0.000 1.096 71 L CA 1.706 56.566 54.840 0.034 0.000 0.779 71 L CB -0.600 41.457 42.059 -0.004 0.000 0.922 71 L HN 0.338 nan 8.230 nan 0.000 0.443 72 R N 0.490 120.994 120.500 0.007 0.000 2.083 72 R HA -0.187 4.153 4.340 0.000 0.000 0.237 72 R C 2.008 178.312 176.300 0.008 0.000 1.137 72 R CA 1.950 58.050 56.100 0.001 0.000 0.951 72 R CB -0.117 30.184 30.300 0.001 0.000 0.851 72 R HN 0.376 nan 8.270 nan 0.000 0.434 73 N N 0.573 119.289 118.700 0.026 0.000 2.135 73 N HA -0.107 4.633 4.740 0.000 0.000 0.186 73 N C 1.362 176.856 175.510 -0.025 0.000 1.027 73 N CA 1.341 54.405 53.050 0.023 0.000 0.849 73 N CB -0.476 38.052 38.487 0.070 0.000 1.002 73 N HN 0.357 nan 8.380 nan 0.000 0.425 74 N N 0.888 119.614 118.700 0.043 0.000 2.250 74 N HA 0.031 4.771 4.740 0.000 0.000 0.181 74 N C 1.607 177.186 175.510 0.115 0.000 1.017 74 N CA 0.766 53.874 53.050 0.096 0.000 0.866 74 N CB -0.039 38.555 38.487 0.177 0.000 0.985 74 N HN 0.172 nan 8.380 nan 0.000 0.429 75 A N 0.985 123.873 122.820 0.114 0.000 1.929 75 A HA 0.078 4.398 4.320 0.000 0.000 0.216 75 A C 2.340 179.942 177.584 0.031 0.000 1.176 75 A CA 1.641 53.761 52.037 0.137 0.000 0.628 75 A CB -1.002 18.082 19.000 0.141 0.000 0.816 75 A HN 0.329 nan 8.150 nan 0.000 0.444 76 G N -0.305 108.480 108.800 -0.025 0.000 2.418 76 G HA2 0.014 3.974 3.960 0.000 0.000 0.217 76 G HA3 0.014 3.974 3.960 0.000 0.000 0.217 76 G C 1.527 176.336 174.900 -0.152 0.000 1.158 76 G CA 1.236 46.280 45.100 -0.093 0.000 0.771 76 G HN 0.668 nan 8.290 nan 0.000 0.545 77 G N -0.088 108.585 108.800 -0.213 0.000 2.418 77 G HA2 -0.272 3.688 3.960 0.000 0.000 0.217 77 G HA3 -0.272 3.688 3.960 0.000 0.000 0.217 77 G C 1.639 176.523 174.900 -0.026 0.000 1.158 77 G CA 1.431 46.298 45.100 -0.389 0.000 0.771 77 G HN 0.540 nan 8.290 nan 0.000 0.545 78 H N 1.336 120.395 119.070 -0.018 0.000 2.321 78 H HA 0.151 4.707 4.556 0.000 0.000 0.300 78 H C 2.655 177.969 175.328 -0.023 0.000 1.087 78 H CA 1.753 57.858 56.048 0.095 0.000 1.319 78 H CB -0.508 29.295 29.762 0.069 0.000 1.379 78 H HN 0.262 nan 8.280 nan 0.000 0.501 79 A N 0.690 123.385 122.820 -0.210 0.000 1.877 79 A HA -0.216 4.104 4.320 0.000 0.000 0.216 79 A C 2.309 179.715 177.584 -0.298 0.000 1.186 79 A CA 1.783 53.641 52.037 -0.298 0.000 0.620 79 A CB -0.524 18.337 19.000 -0.231 0.000 0.822 79 A HN 0.541 nan 8.150 nan 0.000 0.443 80 N N -0.386 118.090 118.700 -0.373 0.000 2.084 80 N HA -0.138 4.602 4.740 0.000 0.000 0.190 80 N C 1.520 176.638 175.510 -0.654 0.000 1.030 80 N CA 1.900 54.535 53.050 -0.691 0.000 0.849 80 N CB -0.730 37.050 38.487 -1.179 0.000 1.012 80 N HN 0.726 nan 8.380 nan 0.000 0.423 81 H N -0.238 118.547 119.070 -0.476 0.000 2.423 81 H HA 0.153 4.709 4.556 0.000 0.000 0.297 81 H C 2.090 177.070 175.328 -0.581 0.000 1.075 81 H CA 1.303 56.997 56.048 -0.589 0.000 1.342 81 H CB -0.043 29.226 29.762 -0.823 0.000 1.395 81 H HN 0.106 nan 8.280 nan 0.000 0.530 82 S N 0.240 115.866 115.700 -0.123 0.000 2.368 82 S HA -0.134 4.336 4.470 0.000 0.000 0.225 82 S C 2.144 176.784 174.600 0.067 0.000 1.030 82 S CA 1.040 59.328 58.200 0.146 0.000 0.999 82 S CB -0.308 62.903 63.200 0.017 0.000 0.844 82 S HN 0.360 nan 8.310 nan 0.000 0.459 83 L N 0.141 121.348 121.223 -0.027 0.000 2.093 83 L HA -0.071 4.269 4.340 0.000 0.000 0.208 83 L C 2.168 179.122 176.870 0.141 0.000 1.085 83 L CA 1.367 56.234 54.840 0.045 0.000 0.755 83 L CB -0.293 41.771 42.059 0.008 0.000 0.904 83 L HN 0.249 nan 8.230 nan 0.000 0.435 84 F N 0.133 120.015 119.950 -0.113 0.000 2.095 84 F HA -0.239 4.288 4.527 0.000 0.000 0.298 84 F C 1.913 177.759 175.800 0.076 0.000 1.104 84 F CA 1.695 59.660 58.000 -0.059 0.000 1.232 84 F CB -0.785 38.058 39.000 -0.261 0.000 0.987 84 F HN 0.135 nan 8.300 nan 0.000 0.475 85 W N 0.619 122.075 121.300 0.260 0.000 2.335 85 W HA -0.197 4.463 4.660 0.000 0.000 0.311 85 W C 2.405 178.999 176.519 0.126 0.000 1.213 85 W CA 0.989 58.424 57.345 0.151 0.000 1.274 85 W CB -0.558 28.989 29.460 0.146 0.000 1.148 85 W HN -0.127 nan 8.180 nan 0.000 0.498 86 K N -0.193 120.399 120.400 0.320 0.000 2.288 86 K HA -0.026 4.294 4.320 0.000 0.000 0.201 86 K C 2.070 178.763 176.600 0.155 0.000 1.048 86 K CA 1.050 57.464 56.287 0.213 0.000 0.956 86 K CB -0.484 32.114 32.500 0.163 0.000 0.746 86 K HN 0.207 nan 8.250 nan 0.000 0.461 87 G N 0.768 109.641 108.800 0.122 0.000 3.088 87 G HA2 0.114 4.074 3.960 0.000 0.000 0.212 87 G HA3 0.114 4.074 3.960 0.000 0.000 0.212 87 G C 0.153 175.022 174.900 -0.052 0.000 1.173 87 G CA -0.131 44.997 45.100 0.046 0.000 0.779 87 G HN 0.005 nan 8.290 nan 0.000 0.540 88 L N 0.150 121.365 121.223 -0.014 0.000 2.341 88 L HA 0.699 5.039 4.340 0.000 0.000 0.278 88 L C -0.226 176.569 176.870 -0.126 0.000 1.005 88 L CA -0.825 53.940 54.840 -0.126 0.000 0.818 88 L CB 2.317 44.307 42.059 -0.114 0.000 1.259 88 L HN -0.049 nan 8.230 nan 0.000 0.418 89 K N 2.764 123.026 120.400 -0.231 0.000 2.622 89 K HA 0.293 4.613 4.320 0.000 0.000 0.263 89 K C -1.702 174.787 176.600 -0.186 0.000 0.947 89 K CA -0.785 55.385 56.287 -0.196 0.000 0.885 89 K CB 1.860 34.318 32.500 -0.070 0.000 1.362 89 K HN 0.481 nan 8.250 nan 0.000 0.413 90 K N 0.583 120.893 120.400 -0.150 0.000 2.118 90 K HA 0.448 4.768 4.320 0.000 0.000 0.264 90 K C 0.641 177.216 176.600 -0.042 0.000 1.000 90 K CA 0.487 56.720 56.287 -0.090 0.000 0.929 90 K CB 1.200 33.673 32.500 -0.045 0.000 1.021 90 K HN 0.850 nan 8.250 nan 0.000 0.463 91 G N 0.712 109.503 108.800 -0.015 0.000 2.159 91 G HA2 -0.275 3.685 3.960 0.000 0.000 0.256 91 G HA3 -0.275 3.685 3.960 0.000 0.000 0.256 91 G C 0.210 175.128 174.900 0.029 0.000 0.977 91 G CA 0.568 45.674 45.100 0.009 0.000 0.652 91 G HN 0.717 nan 8.290 nan 0.000 0.531 92 T N -1.352 113.232 114.554 0.049 0.000 2.927 92 T HA 0.776 5.126 4.350 0.000 0.000 0.281 92 T C 0.104 174.907 174.700 0.171 0.000 0.998 92 T CA 0.519 62.684 62.100 0.109 0.000 1.019 92 T CB 2.236 71.184 68.868 0.134 0.000 1.061 92 T HN 1.441 nan 8.240 nan 0.000 0.518 93 T N 0.027 114.668 114.554 0.146 0.000 2.916 93 T HA 0.534 4.884 4.350 0.000 0.000 0.298 93 T C -0.708 173.923 174.700 -0.115 0.000 1.031 93 T CA -1.023 61.093 62.100 0.028 0.000 0.993 93 T CB 1.319 70.170 68.868 -0.028 0.000 1.045 93 T HN 0.728 nan 8.240 nan 0.000 0.454 94 L N 3.670 124.587 121.223 -0.510 0.000 2.410 94 L HA 0.511 4.851 4.340 0.000 0.000 0.273 94 L C 0.218 176.867 176.870 -0.368 0.000 1.152 94 L CA 0.992 55.391 54.840 -0.735 0.000 0.855 94 L CB -0.289 40.979 42.059 -1.317 0.000 1.129 94 L HN 1.037 nan 8.230 nan 0.000 0.463 95 Q N 3.672 123.328 119.800 -0.240 0.000 2.819 95 Q HA 0.658 4.998 4.340 0.000 0.000 0.335 95 Q C 0.165 176.113 176.000 -0.087 0.000 0.779 95 Q CA -0.696 55.020 55.803 -0.145 0.000 0.848 95 Q CB 0.204 28.890 28.738 -0.087 0.000 1.332 95 Q HN 1.008 nan 8.270 nan 0.000 0.505 96 G N 0.816 109.588 108.800 -0.046 0.000 2.578 96 G HA2 -0.313 3.647 3.960 0.000 0.000 0.275 96 G HA3 -0.313 3.647 3.960 0.000 0.000 0.275 96 G C 0.093 174.996 174.900 0.004 0.000 1.271 96 G CA 0.567 45.666 45.100 -0.003 0.000 0.941 96 G HN 0.799 nan 8.290 nan 0.000 0.564 97 D N -0.324 120.121 120.400 0.074 0.000 2.178 97 D HA -0.073 4.567 4.640 0.000 0.000 0.201 97 D C 2.558 178.896 176.300 0.062 0.000 0.980 97 D CA 1.407 55.490 54.000 0.139 0.000 0.842 97 D CB -0.043 40.922 40.800 0.275 0.000 0.948 97 D HN 0.264 nan 8.370 nan 0.000 0.472 98 L N 1.648 122.851 121.223 -0.033 0.000 1.994 98 L HA -0.151 4.189 4.340 0.000 0.000 0.208 98 L C 2.212 178.876 176.870 -0.343 0.000 1.071 98 L CA 1.809 56.426 54.840 -0.371 0.000 0.745 98 L CB -0.531 41.412 42.059 -0.193 0.000 0.892 98 L HN -0.180 nan 8.230 nan 0.000 0.431 99 K N -0.760 119.490 120.400 -0.251 0.000 2.063 99 K HA -0.183 4.137 4.320 0.000 0.000 0.208 99 K C 1.968 178.457 176.600 -0.186 0.000 1.048 99 K CA 1.399 57.526 56.287 -0.266 0.000 0.928 99 K CB -0.253 32.101 32.500 -0.243 0.000 0.713 99 K HN 0.454 nan 8.250 nan 0.000 0.442 100 A N 1.020 123.765 122.820 -0.125 0.000 1.902 100 A HA -0.112 4.208 4.320 0.000 0.000 0.217 100 A C 2.337 179.875 177.584 -0.077 0.000 1.181 100 A CA 1.910 53.903 52.037 -0.074 0.000 0.623 100 A CB -0.847 18.137 19.000 -0.026 0.000 0.818 100 A HN 0.494 nan 8.150 nan 0.000 0.443 101 A N -0.139 122.610 122.820 -0.118 0.000 1.933 101 A HA -0.043 4.277 4.320 0.000 0.000 0.218 101 A C 2.031 179.540 177.584 -0.126 0.000 1.175 101 A CA 1.540 53.504 52.037 -0.123 0.000 0.628 101 A CB -0.467 18.378 19.000 -0.258 0.000 0.814 101 A HN 0.414 nan 8.150 nan 0.000 0.444 102 I N 0.303 120.776 120.570 -0.162 0.000 2.142 102 I HA -0.234 3.936 4.170 0.000 0.000 0.240 102 I C 2.344 178.511 176.117 0.083 0.000 1.078 102 I CA 1.762 63.041 61.300 -0.034 0.000 1.343 102 I CB -1.694 36.160 38.000 -0.242 0.000 1.046 102 I HN 0.485 nan 8.210 nan 0.000 0.405 103 E N 0.136 120.330 120.200 -0.010 0.000 2.160 103 E HA -0.246 4.104 4.350 0.000 0.000 0.195 103 E C 2.304 178.912 176.600 0.014 0.000 0.991 103 E CA 0.896 57.305 56.400 0.015 0.000 0.810 103 E CB -0.195 29.487 29.700 -0.029 0.000 0.742 103 E HN 0.392 nan 8.360 nan 0.000 0.466 104 R N 0.992 121.480 120.500 -0.019 0.000 2.066 104 R HA -0.143 4.197 4.340 0.000 0.000 0.232 104 R C 1.324 177.582 176.300 -0.069 0.000 1.131 104 R CA 1.713 57.793 56.100 -0.033 0.000 0.955 104 R CB 0.095 30.375 30.300 -0.033 0.000 0.851 104 R HN 0.091 nan 8.270 nan 0.000 0.432 105 D N -0.940 119.374 120.400 -0.143 0.000 2.323 105 D HA -0.054 4.586 4.640 0.000 0.000 0.209 105 D C 0.810 176.819 176.300 -0.486 0.000 0.973 105 D CA 0.851 54.647 54.000 -0.340 0.000 0.874 105 D CB 0.247 40.742 40.800 -0.508 0.000 0.930 105 D HN 0.248 nan 8.370 nan 0.000 0.521 106 F N -0.705 119.268 119.950 0.038 0.000 2.706 106 F HA 0.293 4.821 4.527 0.000 0.000 0.313 106 F C 1.953 177.784 175.800 0.051 0.000 1.096 106 F CA 0.171 58.219 58.000 0.078 0.000 1.219 106 F CB 0.973 40.064 39.000 0.152 0.000 1.051 106 F HN 0.007 nan 8.300 nan 0.000 0.568 107 G N 0.539 109.426 108.800 0.145 0.000 2.498 107 G HA2 -0.258 3.702 3.960 0.000 0.000 0.229 107 G HA3 -0.258 3.702 3.960 0.000 0.000 0.229 107 G C 0.344 175.288 174.900 0.074 0.000 1.156 107 G CA 0.305 45.458 45.100 0.089 0.000 0.680 107 G HN 0.797 nan 8.290 nan 0.000 0.512 108 S N -2.005 113.760 115.700 0.109 0.000 2.611 108 S HA 0.616 5.086 4.470 0.000 0.000 0.268 108 S C 0.635 175.270 174.600 0.058 0.000 1.156 108 S CA 0.261 58.490 58.200 0.049 0.000 0.817 108 S CB 1.540 64.750 63.200 0.017 0.000 1.122 108 S HN 1.032 nan 8.310 nan 0.000 0.466 109 V N 1.308 121.209 119.914 -0.022 0.000 2.407 109 V HA -0.135 3.985 4.120 0.000 0.000 0.248 109 V C 2.056 178.114 176.094 -0.059 0.000 1.055 109 V CA 2.216 64.486 62.300 -0.052 0.000 1.049 109 V CB -0.873 30.849 31.823 -0.168 0.000 0.662 109 V HN 0.901 nan 8.190 nan 0.000 0.455 110 D N 0.177 120.527 120.400 -0.084 0.000 2.144 110 D HA -0.153 4.487 4.640 0.000 0.000 0.199 110 D C 1.965 178.220 176.300 -0.074 0.000 0.984 110 D CA 1.444 55.376 54.000 -0.112 0.000 0.834 110 D CB -0.297 40.453 40.800 -0.083 0.000 0.955 110 D HN 0.587 nan 8.370 nan 0.000 0.465 111 N N -0.027 118.674 118.700 0.002 0.000 2.142 111 N HA -0.141 4.599 4.740 0.000 0.000 0.186 111 N C 1.777 177.289 175.510 0.005 0.000 1.023 111 N CA 0.424 53.502 53.050 0.046 0.000 0.852 111 N CB -0.154 38.413 38.487 0.134 0.000 0.998 111 N HN 0.066 nan 8.380 nan 0.000 0.424 112 F N 2.612 122.448 119.950 -0.190 0.000 2.075 112 F HA -0.110 4.417 4.527 0.000 0.000 0.297 112 F C 2.000 177.650 175.800 -0.249 0.000 1.113 112 F CA 1.444 59.128 58.000 -0.528 0.000 1.218 112 F CB -0.280 38.367 39.000 -0.590 0.000 0.984 112 F HN -0.193 nan 8.300 nan 0.000 0.472 113 K N 0.367 120.394 120.400 -0.621 0.000 2.063 113 K HA -0.177 4.143 4.320 0.000 0.000 0.208 113 K C 2.331 178.836 176.600 -0.158 0.000 1.048 113 K CA 1.376 57.313 56.287 -0.584 0.000 0.928 113 K CB -0.654 31.423 32.500 -0.704 0.000 0.713 113 K HN 0.408 nan 8.250 nan 0.000 0.442 114 A N 1.626 124.366 122.820 -0.133 0.000 1.902 114 A HA -0.184 4.137 4.320 0.000 0.000 0.217 114 A C 1.976 179.548 177.584 -0.020 0.000 1.181 114 A CA 1.412 53.429 52.037 -0.033 0.000 0.623 114 A CB -0.250 18.738 19.000 -0.021 0.000 0.818 114 A HN 0.166 nan 8.150 nan 0.000 0.443 115 E N -1.021 119.145 120.200 -0.057 0.000 2.072 115 E HA -0.149 4.201 4.350 0.000 0.000 0.191 115 E C 1.757 178.349 176.600 -0.014 0.000 0.985 115 E CA 0.975 57.371 56.400 -0.007 0.000 0.801 115 E CB -0.474 29.253 29.700 0.045 0.000 0.750 115 E HN 0.676 nan 8.360 nan 0.000 0.452 116 F N 2.190 121.989 119.950 -0.251 0.000 2.102 116 F HA -0.144 4.383 4.527 0.000 0.000 0.298 116 F C 2.172 177.920 175.800 -0.088 0.000 1.105 116 F CA 1.523 59.419 58.000 -0.173 0.000 1.239 116 F CB 0.055 38.884 39.000 -0.285 0.000 0.991 116 F HN -0.015 nan 8.300 nan 0.000 0.474 117 E N -0.016 120.259 120.200 0.124 0.000 2.110 117 E HA -0.284 4.066 4.350 0.000 0.000 0.193 117 E C 2.143 178.690 176.600 -0.090 0.000 0.988 117 E CA 1.399 57.816 56.400 0.028 0.000 0.804 117 E CB -0.225 29.559 29.700 0.140 0.000 0.745 117 E HN 0.383 nan 8.360 nan 0.000 0.458 118 K N 0.743 121.106 120.400 -0.061 0.000 2.057 118 K HA -0.122 4.199 4.320 0.000 0.000 0.206 118 K C 2.101 178.638 176.600 -0.104 0.000 1.050 118 K CA 1.158 57.409 56.287 -0.060 0.000 0.935 118 K CB -0.069 32.419 32.500 -0.021 0.000 0.715 118 K HN 0.073 nan 8.250 nan 0.000 0.439 119 A N 0.861 123.589 122.820 -0.153 0.000 1.898 119 A HA -0.053 4.267 4.320 0.000 0.000 0.216 119 A C 2.306 179.730 177.584 -0.266 0.000 1.181 119 A CA 1.729 53.658 52.037 -0.180 0.000 0.620 119 A CB -0.780 18.103 19.000 -0.194 0.000 0.819 119 A HN 0.464 nan 8.150 nan 0.000 0.442 120 A N -0.291 122.277 122.820 -0.420 0.000 1.930 120 A HA 0.225 4.545 4.320 0.000 0.000 0.217 120 A C 2.424 179.844 177.584 -0.273 0.000 1.175 120 A CA 1.903 53.678 52.037 -0.437 0.000 0.627 120 A CB -0.807 17.844 19.000 -0.581 0.000 0.815 120 A HN 0.997 nan 8.150 nan 0.000 0.443 121 A N -0.913 121.783 122.820 -0.206 0.000 2.016 121 A HA 0.082 4.402 4.320 0.000 0.000 0.217 121 A C 2.239 179.773 177.584 -0.084 0.000 1.162 121 A CA 1.610 53.562 52.037 -0.141 0.000 0.662 121 A CB -0.444 18.492 19.000 -0.106 0.000 0.812 121 A HN 0.410 nan 8.150 nan 0.000 0.450 122 S N -0.527 115.129 115.700 -0.073 0.000 2.496 122 S HA 0.037 4.507 4.470 0.000 0.000 0.224 122 S C 1.114 175.717 174.600 0.005 0.000 0.996 122 S CA 0.074 58.261 58.200 -0.023 0.000 0.927 122 S CB -0.195 62.990 63.200 -0.025 0.000 0.774 122 S HN 0.535 nan 8.310 nan 0.000 0.524 123 R N 2.098 122.574 120.500 -0.041 0.000 2.402 123 R HA 0.121 4.461 4.340 0.000 0.000 0.331 123 R C -0.838 175.463 176.300 0.003 0.000 1.040 123 R CA -0.495 55.588 56.100 -0.028 0.000 0.980 123 R CB -1.271 28.973 30.300 -0.093 0.000 0.967 123 R HN 0.071 nan 8.270 nan 0.000 0.440 124 F N 5.112 125.004 119.950 -0.096 0.000 2.427 124 F HA 0.486 5.013 4.527 0.000 0.000 0.352 124 F C 1.193 176.912 175.800 -0.135 0.000 1.100 124 F CA 1.356 59.296 58.000 -0.100 0.000 1.191 124 F CB 0.730 39.683 39.000 -0.077 0.000 1.128 124 F HN 0.899 nan 8.300 nan 0.000 0.533 125 G N 3.221 111.567 108.800 -0.757 0.000 2.568 125 G HA2 -0.163 3.797 3.960 0.000 0.000 0.222 125 G HA3 -0.163 3.797 3.960 0.000 0.000 0.222 125 G C -0.846 173.735 174.900 -0.530 0.000 1.321 125 G CA -0.488 44.244 45.100 -0.613 0.000 0.893 125 G HN 0.853 nan 8.290 nan 0.000 0.569 126 S N 0.333 115.638 115.700 -0.657 0.000 2.586 126 S HA 0.782 5.252 4.470 0.000 0.000 0.274 126 S C 0.739 174.964 174.600 -0.626 0.000 1.281 126 S CA 0.758 58.345 58.200 -1.022 0.000 1.035 126 S CB 1.222 63.217 63.200 -2.008 0.000 0.962 126 S HN 2.190 nan 8.310 nan 0.000 0.512 127 G N 0.835 109.387 108.800 -0.414 0.000 2.340 127 G HA2 0.439 4.399 3.960 0.000 0.000 0.299 127 G HA3 0.439 4.399 3.960 0.000 0.000 0.299 127 G C -2.496 172.471 174.900 0.113 0.000 1.291 127 G CA -0.715 44.388 45.100 0.005 0.000 0.841 127 G HN 0.550 nan 8.290 nan 0.000 0.500 128 W N 0.340 121.562 121.300 -0.130 0.000 3.022 128 W HA 0.715 5.375 4.660 0.000 0.000 0.335 128 W C -0.614 175.563 176.519 -0.571 0.000 1.133 128 W CA -0.416 56.665 57.345 -0.440 0.000 1.219 128 W CB 2.194 31.318 29.460 -0.559 0.000 1.409 128 W HN 0.980 nan 8.180 nan 0.000 0.507 129 A N 3.771 126.280 122.820 -0.519 0.000 2.317 129 A HA 0.818 5.138 4.320 0.000 0.000 0.327 129 A C -1.942 175.444 177.584 -0.330 0.000 1.178 129 A CA -0.320 51.435 52.037 -0.470 0.000 0.817 129 A CB 0.741 19.233 19.000 -0.845 0.000 1.189 129 A HN 0.524 nan 8.150 nan 0.000 0.489 130 W N 0.790 122.210 121.300 0.201 0.000 2.962 130 W HA 0.586 5.247 4.660 0.000 0.000 0.341 130 W C -0.856 175.961 176.519 0.497 0.000 1.155 130 W CA -0.684 56.894 57.345 0.387 0.000 1.165 130 W CB 1.814 31.396 29.460 0.203 0.000 1.435 130 W HN 0.517 nan 8.180 nan 0.000 0.546 131 L N 4.126 125.814 121.223 0.774 0.000 2.294 131 L HA 0.772 5.112 4.340 0.000 0.000 0.283 131 L C -0.576 176.555 176.870 0.434 0.000 1.015 131 L CA -0.906 54.307 54.840 0.623 0.000 0.831 131 L CB 0.386 42.771 42.059 0.543 0.000 1.217 131 L HN 0.343 nan 8.230 nan 0.000 0.420 132 V N 2.867 122.998 119.914 0.362 0.000 3.019 132 V HA 0.686 4.806 4.120 0.000 0.000 0.317 132 V C -0.948 175.294 176.094 0.247 0.000 1.094 132 V CA -0.995 61.444 62.300 0.232 0.000 1.000 132 V CB 1.920 33.825 31.823 0.138 0.000 1.060 132 V HN 0.732 nan 8.190 nan 0.000 0.443 133 L N 2.372 123.748 121.223 0.255 0.000 2.294 133 L HA 0.598 4.938 4.340 0.000 0.000 0.283 133 L C -0.203 176.788 176.870 0.201 0.000 1.015 133 L CA -0.227 54.776 54.840 0.272 0.000 0.831 133 L CB 0.854 43.145 42.059 0.387 0.000 1.217 133 L HN 0.787 nan 8.230 nan 0.000 0.420 134 K N 4.778 125.265 120.400 0.144 0.000 2.334 134 K HA 0.641 4.961 4.320 0.000 0.000 0.265 134 K C 0.728 177.373 176.600 0.075 0.000 1.039 134 K CA 0.047 56.392 56.287 0.097 0.000 0.920 134 K CB 1.181 33.728 32.500 0.078 0.000 1.160 134 K HN 0.879 nan 8.250 nan 0.000 0.451 135 G N 3.557 112.393 108.800 0.060 0.000 2.687 135 G HA2 -0.381 3.579 3.960 0.000 0.000 0.303 135 G HA3 -0.381 3.579 3.960 0.000 0.000 0.303 135 G C 0.304 175.231 174.900 0.045 0.000 1.209 135 G CA 0.656 45.778 45.100 0.037 0.000 0.968 135 G HN 0.752 nan 8.290 nan 0.000 0.549 136 D N 0.622 121.050 120.400 0.047 0.000 2.503 136 D HA 0.268 4.908 4.640 0.000 0.000 0.218 136 D C 0.633 176.980 176.300 0.078 0.000 1.183 136 D CA 0.493 54.529 54.000 0.060 0.000 0.827 136 D CB 0.481 41.300 40.800 0.033 0.000 1.034 136 D HN 0.655 nan 8.370 nan 0.000 0.510 137 K N 0.852 121.292 120.400 0.066 0.000 2.259 137 K HA 0.476 4.796 4.320 0.000 0.000 0.252 137 K C -0.730 175.905 176.600 0.058 0.000 0.936 137 K CA -0.725 55.582 56.287 0.033 0.000 0.810 137 K CB 1.977 34.472 32.500 -0.009 0.000 1.143 137 K HN -0.079 nan 8.250 nan 0.000 0.427 138 L N 2.561 123.789 121.223 0.009 0.000 2.375 138 L HA 0.616 4.956 4.340 0.000 0.000 0.271 138 L C -0.145 176.765 176.870 0.067 0.000 1.107 138 L CA -0.457 54.433 54.840 0.084 0.000 0.806 138 L CB 1.563 43.681 42.059 0.098 0.000 1.146 138 L HN 0.829 nan 8.230 nan 0.000 0.447 139 A N 2.454 125.449 122.820 0.292 0.000 2.606 139 A HA 0.735 5.055 4.320 0.000 0.000 0.293 139 A C -1.416 176.485 177.584 0.529 0.000 1.082 139 A CA -0.468 51.794 52.037 0.375 0.000 0.685 139 A CB 1.813 20.939 19.000 0.209 0.000 1.284 139 A HN 0.308 nan 8.150 nan 0.000 0.408 140 V N 1.528 121.767 119.914 0.543 0.000 2.398 140 V HA 0.666 4.786 4.120 0.000 0.000 0.286 140 V C -0.008 176.272 176.094 0.309 0.000 1.026 140 V CA -0.101 62.482 62.300 0.472 0.000 0.868 140 V CB 1.091 33.172 31.823 0.430 0.000 0.982 140 V HN 1.402 nan 8.190 nan 0.000 0.443 141 V N 2.129 122.226 119.914 0.305 0.000 3.181 141 V HA 1.025 5.145 4.120 0.000 0.000 0.308 141 V C -0.474 175.791 176.094 0.285 0.000 1.214 141 V CA -0.597 61.847 62.300 0.239 0.000 1.053 141 V CB 2.213 34.161 31.823 0.208 0.000 1.069 141 V HN 0.927 nan 8.190 nan 0.000 0.441 142 S N 0.387 116.225 115.700 0.231 0.000 2.569 142 S HA 0.943 5.413 4.470 0.000 0.000 0.280 142 S C -0.452 174.304 174.600 0.261 0.000 1.111 142 S CA 0.004 58.349 58.200 0.241 0.000 0.887 142 S CB 1.959 65.189 63.200 0.049 0.000 1.095 142 S HN 2.083 nan 8.310 nan 0.000 0.476 143 T N -0.899 113.854 114.554 0.330 0.000 2.906 143 T HA 0.863 5.213 4.350 0.000 0.000 0.295 143 T C -0.047 174.771 174.700 0.197 0.000 1.075 143 T CA -0.724 61.534 62.100 0.262 0.000 1.005 143 T CB 1.242 70.315 68.868 0.341 0.000 1.136 143 T HN 1.343 nan 8.240 nan 0.000 0.498 144 A N 2.041 124.940 122.820 0.131 0.000 2.302 144 A HA 0.692 5.012 4.320 0.000 0.000 0.285 144 A C 0.942 178.607 177.584 0.136 0.000 1.105 144 A CA -0.522 51.561 52.037 0.077 0.000 0.816 144 A CB -0.486 18.536 19.000 0.036 0.000 1.067 144 A HN 1.034 nan 8.150 nan 0.000 0.489 145 N N -0.609 118.140 118.700 0.082 0.000 1.211 145 N HA -0.248 4.492 4.740 0.000 0.000 0.135 145 N C 0.341 176.215 175.510 0.607 0.000 0.603 145 N CA 2.136 55.361 53.050 0.292 0.000 0.964 145 N CB -0.910 37.701 38.487 0.207 0.000 1.307 145 N HN 0.628 nan 8.380 nan 0.000 0.501 146 L N 1.131 122.589 121.223 0.392 0.000 3.017 146 L HA 0.256 4.596 4.340 0.000 0.000 0.255 146 L C -0.264 176.658 176.870 0.086 0.000 1.247 146 L CA -0.347 54.611 54.840 0.198 0.000 1.038 146 L CB 0.012 42.058 42.059 -0.021 0.000 1.380 146 L HN 0.227 nan 8.230 nan 0.000 0.548 147 D N 0.310 120.787 120.400 0.128 0.000 2.360 147 D HA 0.245 4.885 4.640 0.000 0.000 0.242 147 D C 0.154 176.466 176.300 0.021 0.000 1.184 147 D CA 0.351 54.383 54.000 0.052 0.000 0.930 147 D CB 1.652 42.489 40.800 0.062 0.000 1.161 147 D HN -0.035 nan 8.370 nan 0.000 0.447 148 S N -0.419 115.207 115.700 -0.124 0.000 2.549 148 S HA 0.463 4.933 4.470 0.000 0.000 0.280 148 S C -2.247 172.111 174.600 -0.404 0.000 1.109 148 S CA -1.590 56.386 58.200 -0.374 0.000 0.905 148 S CB 1.790 64.735 63.200 -0.425 0.000 1.081 148 S HN -0.045 nan 8.310 nan 0.000 0.477 149 P HA 0.000 nan 4.420 nan 0.000 0.219 149 P C 1.282 178.423 177.300 -0.265 0.000 1.146 149 P CA 0.880 63.733 63.100 -0.411 0.000 0.808 149 P CB 0.024 31.412 31.700 -0.519 0.000 0.779 150 L N -1.987 119.056 121.223 -0.300 0.000 2.265 150 L HA -0.126 4.214 4.340 0.000 0.000 0.215 150 L C 2.224 179.029 176.870 -0.109 0.000 1.117 150 L CA 1.250 55.992 54.840 -0.165 0.000 0.782 150 L CB -0.756 41.204 42.059 -0.164 0.000 0.914 150 L HN 0.060 nan 8.230 nan 0.000 0.441 151 M N -0.701 118.824 119.600 -0.124 0.000 2.476 151 M HA 0.102 4.583 4.480 0.000 0.000 0.262 151 M C 0.955 177.224 176.300 -0.053 0.000 1.079 151 M CA 0.713 55.967 55.300 -0.077 0.000 1.104 151 M CB -0.212 32.343 32.600 -0.074 0.000 1.409 151 M HN 0.336 nan 8.290 nan 0.000 0.467 152 G N 0.588 109.353 108.800 -0.058 0.000 2.629 152 G HA2 -0.172 3.788 3.960 0.000 0.000 0.686 152 G HA3 -0.172 3.788 3.960 0.000 0.000 0.686 152 G C -0.139 174.745 174.900 -0.028 0.000 1.232 152 G CA -0.296 44.783 45.100 -0.034 0.000 0.803 152 G HN 0.377 nan 8.290 nan 0.000 0.638 153 E N 0.113 120.304 120.200 -0.015 0.000 2.153 153 E HA 0.018 4.368 4.350 0.000 0.000 0.194 153 E C 2.801 179.400 176.600 -0.002 0.000 0.988 153 E CA 1.957 58.354 56.400 -0.005 0.000 0.811 153 E CB -0.171 29.531 29.700 0.003 0.000 0.746 153 E HN 0.993 nan 8.360 nan 0.000 0.466 154 A N 0.707 123.525 122.820 -0.002 0.000 1.933 154 A HA -0.146 4.174 4.320 0.000 0.000 0.218 154 A C 1.985 179.569 177.584 -0.001 0.000 1.175 154 A CA 1.026 53.063 52.037 0.000 0.000 0.628 154 A CB -0.246 18.754 19.000 0.000 0.000 0.814 154 A HN 0.242 nan 8.150 nan 0.000 0.444 155 I N -0.141 120.425 120.570 -0.006 0.000 2.364 155 I HA -0.078 4.092 4.170 0.000 0.000 0.241 155 I C 2.612 178.727 176.117 -0.002 0.000 1.082 155 I CA 1.930 63.226 61.300 -0.007 0.000 1.401 155 I CB -1.319 36.671 38.000 -0.016 0.000 1.126 155 I HN 0.481 nan 8.210 nan 0.000 0.429 156 S N 0.035 115.729 115.700 -0.010 0.000 2.524 156 S HA 0.202 4.672 4.470 0.000 0.000 0.216 156 S C 1.701 176.309 174.600 0.013 0.000 0.987 156 S CA 0.589 58.789 58.200 -0.001 0.000 0.909 156 S CB 0.395 63.578 63.200 -0.029 0.000 0.781 156 S HN 0.607 nan 8.310 nan 0.000 0.521 157 G N 0.523 109.328 108.800 0.009 0.000 2.179 157 G HA2 0.012 3.973 3.960 0.000 0.000 0.260 157 G HA3 0.012 3.973 3.960 0.000 0.000 0.260 157 G C 0.170 175.082 174.900 0.021 0.000 0.977 157 G CA -0.008 45.103 45.100 0.019 0.000 0.641 157 G HN 1.473 nan 8.290 nan 0.000 0.533 158 A N -1.134 121.690 122.820 0.005 0.000 2.569 158 A HA 1.072 5.392 4.320 0.000 0.000 0.290 158 A C -0.049 177.516 177.584 -0.033 0.000 1.136 158 A CA 0.589 52.627 52.037 0.001 0.000 0.710 158 A CB 1.539 20.546 19.000 0.011 0.000 1.303 158 A HN 2.044 nan 8.150 nan 0.000 0.413 159 S N -1.147 114.536 115.700 -0.028 0.000 2.596 159 S HA 0.943 5.413 4.470 0.000 0.000 0.270 159 S C -0.256 174.331 174.600 -0.022 0.000 1.155 159 S CA -0.011 58.167 58.200 -0.037 0.000 0.827 159 S CB 1.082 64.277 63.200 -0.008 0.000 1.130 159 S HN 2.846 nan 8.310 nan 0.000 0.467 160 G N 0.092 108.885 108.800 -0.012 0.000 2.375 160 G HA2 0.309 4.270 3.960 0.000 0.000 0.663 160 G HA3 0.309 4.270 3.960 0.000 0.000 0.663 160 G C -1.402 173.527 174.900 0.049 0.000 1.391 160 G CA -0.818 44.309 45.100 0.044 0.000 0.949 160 G HN 1.474 nan 8.290 nan 0.000 0.646 161 F N 2.689 122.627 119.950 -0.021 0.000 2.424 161 F HA 0.622 5.149 4.527 0.000 0.000 0.356 161 F C -1.891 173.913 175.800 0.007 0.000 1.110 161 F CA -2.524 55.461 58.000 -0.024 0.000 1.161 161 F CB 1.408 40.417 39.000 0.015 0.000 1.115 161 F HN 0.229 nan 8.300 nan 0.000 0.507 162 P HA 0.095 nan 4.420 nan 0.000 0.271 162 P C 0.077 177.103 177.300 -0.457 0.000 1.233 162 P CA 0.281 63.118 63.100 -0.437 0.000 0.764 162 P CB 0.805 32.215 31.700 -0.483 0.000 0.825 163 I N 3.590 124.137 120.570 -0.039 0.000 2.628 163 I HA 0.118 4.288 4.170 0.000 0.000 0.255 163 I C 0.994 177.193 176.117 0.137 0.000 1.119 163 I CA 1.419 62.766 61.300 0.079 0.000 1.448 163 I CB -0.352 37.776 38.000 0.213 0.000 1.133 163 I HN 0.360 nan 8.210 nan 0.000 0.438 164 M N -1.832 117.916 119.600 0.247 0.000 2.682 164 M HA 0.779 5.259 4.480 0.000 0.000 0.272 164 M C -0.642 175.933 176.300 0.457 0.000 1.232 164 M CA -0.550 54.920 55.300 0.282 0.000 0.849 164 M CB 1.546 34.236 32.600 0.151 0.000 1.695 164 M HN -0.128 nan 8.290 nan 0.000 0.481 165 G N 0.578 109.637 108.800 0.432 0.000 2.692 165 G HA2 0.735 4.695 3.960 0.000 0.000 0.291 165 G HA3 0.735 4.695 3.960 0.000 0.000 0.291 165 G C -2.757 172.279 174.900 0.226 0.000 1.423 165 G CA -0.881 44.417 45.100 0.331 0.000 0.843 165 G HN 1.049 nan 8.290 nan 0.000 0.486 166 L N 0.706 121.727 121.223 -0.336 0.000 2.381 166 L HA 0.620 4.960 4.340 0.000 0.000 0.274 166 L C -1.022 174.747 176.870 -1.835 0.000 0.988 166 L CA -0.791 53.472 54.840 -0.962 0.000 0.824 166 L CB 2.040 43.489 42.059 -1.017 0.000 1.263 166 L HN 0.480 nan 8.230 nan 0.000 0.410 167 D N 3.258 122.319 120.400 -2.231 0.000 2.343 167 D HA 0.191 4.831 4.640 0.000 0.000 0.255 167 D C 0.554 176.304 176.300 -0.917 0.000 1.187 167 D CA 0.121 52.751 54.000 -2.283 0.000 0.875 167 D CB 1.283 40.743 40.800 -2.233 0.000 1.136 167 D HN 0.411 nan 8.370 nan 0.000 0.469 168 V N 1.629 121.185 119.914 -0.597 0.000 3.121 168 V HA 0.387 4.507 4.120 0.000 0.000 0.344 168 V C 0.137 176.154 176.094 -0.129 0.000 1.390 168 V CA -1.013 61.154 62.300 -0.221 0.000 1.177 168 V CB -1.090 30.591 31.823 -0.236 0.000 1.163 168 V HN 0.263 nan 8.190 nan 0.000 0.484 169 W N 1.495 122.463 121.300 -0.554 0.000 2.158 169 W HA 0.367 5.027 4.660 0.000 0.000 0.339 169 W C 1.574 177.598 176.519 -0.826 0.000 1.294 169 W CA -0.013 56.936 57.345 -0.661 0.000 1.231 169 W CB 0.529 29.392 29.460 -0.993 0.000 1.143 169 W HN 0.258 nan 8.180 nan 0.000 0.571 170 E N 0.423 120.258 120.200 -0.609 0.000 2.204 170 E HA -0.271 4.079 4.350 0.000 0.000 0.195 170 E C 1.918 178.039 176.600 -0.798 0.000 0.990 170 E CA 1.505 57.323 56.400 -0.969 0.000 0.821 170 E CB -0.257 29.060 29.700 -0.638 0.000 0.750 170 E HN 0.647 nan 8.360 nan 0.000 0.477 171 H N -0.665 118.151 119.070 -0.423 0.000 2.518 171 H HA 0.123 4.679 4.556 0.000 0.000 0.289 171 H C 1.746 176.776 175.328 -0.497 0.000 1.051 171 H CA 0.761 56.582 56.048 -0.378 0.000 1.280 171 H CB 0.033 29.552 29.762 -0.405 0.000 1.380 171 H HN 0.113 nan 8.280 nan 0.000 0.566 172 A N 0.930 123.425 122.820 -0.542 0.000 2.123 172 A HA -0.032 4.289 4.320 0.000 0.000 0.214 172 A C 1.257 178.547 177.584 -0.489 0.000 1.152 172 A CA 0.700 52.453 52.037 -0.474 0.000 0.728 172 A CB -0.475 18.253 19.000 -0.454 0.000 0.814 172 A HN 0.748 nan 8.150 nan 0.000 0.464 173 Y N -7.096 112.878 120.300 -0.544 0.000 2.729 173 Y HA 0.397 4.948 4.550 0.000 0.000 0.266 173 Y C 1.157 177.009 175.900 -0.079 0.000 1.064 173 Y CA -0.959 56.840 58.100 -0.503 0.000 1.251 173 Y CB -0.493 37.167 38.460 -1.332 0.000 1.379 173 Y HN 0.006 nan 8.280 nan 0.000 0.569 174 Y N 1.490 121.586 120.300 -0.340 0.000 2.200 174 Y HA -0.074 4.476 4.550 0.000 0.000 0.290 174 Y C 2.059 177.952 175.900 -0.011 0.000 1.137 174 Y CA 1.931 59.942 58.100 -0.148 0.000 1.163 174 Y CB -0.094 38.217 38.460 -0.249 0.000 0.988 174 Y HN 0.223 nan 8.280 nan 0.000 0.518 175 L N -0.138 121.118 121.223 0.055 0.000 2.042 175 L HA -0.274 4.066 4.340 0.000 0.000 0.210 175 L C 2.446 179.280 176.870 -0.059 0.000 1.076 175 L CA 2.045 56.894 54.840 0.015 0.000 0.749 175 L CB -0.432 41.648 42.059 0.035 0.000 0.893 175 L HN 0.149 nan 8.230 nan 0.000 0.432 176 K N -0.580 119.782 120.400 -0.063 0.000 2.244 176 K HA -0.003 4.317 4.320 0.000 0.000 0.200 176 K C 1.600 177.943 176.600 -0.429 0.000 1.052 176 K CA 0.629 56.750 56.287 -0.277 0.000 0.980 176 K CB 0.265 32.515 32.500 -0.417 0.000 0.838 176 K HN 0.118 nan 8.250 nan 0.000 0.481 177 F N 1.160 121.080 119.950 -0.050 0.000 2.704 177 F HA 0.231 4.758 4.527 0.000 0.000 0.304 177 F C 0.665 176.356 175.800 -0.181 0.000 1.094 177 F CA -0.564 57.403 58.000 -0.054 0.000 1.275 177 F CB 0.255 39.266 39.000 0.019 0.000 1.073 177 F HN -0.048 nan 8.300 nan 0.000 0.586 178 Q N 0.924 120.544 119.800 -0.301 0.000 1.802 178 Q HA -0.356 3.984 4.340 0.000 0.000 0.387 178 Q C 1.527 177.241 176.000 -0.476 0.000 0.822 178 Q CA 2.004 57.201 55.803 -1.010 0.000 0.840 178 Q CB -1.295 27.092 28.738 -0.585 0.000 3.553 178 Q HN 0.443 nan 8.270 nan 0.000 0.735 179 N N 0.926 119.532 118.700 -0.157 0.000 2.515 179 N HA -0.101 4.639 4.740 0.000 0.000 0.185 179 N C -0.133 175.426 175.510 0.081 0.000 1.109 179 N CA 0.840 53.969 53.050 0.133 0.000 0.903 179 N CB -0.046 38.511 38.487 0.117 0.000 0.969 179 N HN 0.346 nan 8.380 nan 0.000 0.450 180 R N 1.499 122.025 120.500 0.043 0.000 4.576 180 R HA 0.148 4.488 4.340 0.000 0.000 0.185 180 R C 1.363 177.583 176.300 -0.133 0.000 1.837 180 R CA -0.219 55.888 56.100 0.012 0.000 1.520 180 R CB 0.025 30.379 30.300 0.090 0.000 1.403 180 R HN 0.256 nan 8.270 nan 0.000 0.831 181 R N 1.575 121.893 120.500 -0.303 0.000 2.105 181 R HA -0.108 4.232 4.340 0.000 0.000 0.239 181 R C -0.877 175.196 176.300 -0.379 0.000 1.135 181 R CA 1.346 57.048 56.100 -0.665 0.000 0.967 181 R CB -0.488 29.444 30.300 -0.613 0.000 0.861 181 R HN 0.238 nan 8.270 nan 0.000 0.442 182 P HA -0.113 nan 4.420 nan 0.000 0.216 182 P C 0.312 177.548 177.300 -0.107 0.000 1.150 182 P CA 1.312 64.332 63.100 -0.133 0.000 0.837 182 P CB -0.018 31.644 31.700 -0.064 0.000 0.786 183 D N -1.983 118.378 120.400 -0.065 0.000 2.144 183 D HA -0.178 4.462 4.640 0.000 0.000 0.200 183 D C 1.825 178.042 176.300 -0.139 0.000 0.978 183 D CA 1.065 55.086 54.000 0.035 0.000 0.833 183 D CB -0.906 40.042 40.800 0.246 0.000 0.961 183 D HN 0.214 nan 8.370 nan 0.000 0.470 184 Y N 1.579 121.438 120.300 -0.737 0.000 2.181 184 Y HA -0.141 4.410 4.550 0.000 0.000 0.288 184 Y C 2.108 177.718 175.900 -0.484 0.000 1.146 184 Y CA 1.152 58.546 58.100 -1.176 0.000 1.164 184 Y CB -0.507 37.144 38.460 -1.348 0.000 0.982 184 Y HN -0.111 nan 8.280 nan 0.000 0.515 185 I N 0.221 120.481 120.570 -0.518 0.000 2.208 185 I HA -0.324 3.846 4.170 0.000 0.000 0.245 185 I C 2.238 178.132 176.117 -0.373 0.000 1.097 185 I CA 1.737 62.733 61.300 -0.506 0.000 1.363 185 I CB -0.368 37.436 38.000 -0.327 0.000 1.051 185 I HN 0.125 nan 8.210 nan 0.000 0.413 186 K N 0.464 120.771 120.400 -0.156 0.000 2.097 186 K HA -0.127 4.193 4.320 0.000 0.000 0.205 186 K C 2.071 178.686 176.600 0.025 0.000 1.050 186 K CA 0.956 57.266 56.287 0.038 0.000 0.938 186 K CB -0.017 32.556 32.500 0.123 0.000 0.718 186 K HN 0.182 nan 8.250 nan 0.000 0.442 187 E N -0.130 120.077 120.200 0.011 0.000 2.204 187 E HA -0.176 4.174 4.350 0.000 0.000 0.194 187 E C 1.740 178.269 176.600 -0.118 0.000 0.989 187 E CA 0.656 57.097 56.400 0.068 0.000 0.824 187 E CB -0.146 29.766 29.700 0.354 0.000 0.756 187 E HN 0.255 nan 8.360 nan 0.000 0.477 188 F N 0.371 120.093 119.950 -0.380 0.000 2.154 188 F HA -0.212 4.316 4.527 0.000 0.000 0.301 188 F C 1.712 177.214 175.800 -0.497 0.000 1.087 188 F CA 1.341 59.022 58.000 -0.532 0.000 1.274 188 F CB -0.666 37.918 39.000 -0.694 0.000 1.009 188 F HN 0.029 nan 8.300 nan 0.000 0.485 189 W N 0.610 121.703 121.300 -0.345 0.000 2.387 189 W HA -0.215 4.445 4.660 0.000 0.000 0.272 189 W C 2.025 178.301 176.519 -0.405 0.000 1.224 189 W CA 0.609 57.722 57.345 -0.387 0.000 1.210 189 W CB -0.466 28.902 29.460 -0.153 0.000 1.125 189 W HN -0.011 nan 8.180 nan 0.000 0.572 190 N N -0.035 118.491 118.700 -0.290 0.000 2.416 190 N HA -0.074 4.666 4.740 0.000 0.000 0.177 190 N C 1.449 176.664 175.510 -0.492 0.000 1.036 190 N CA 1.590 54.363 53.050 -0.462 0.000 0.901 190 N CB -0.019 37.849 38.487 -1.032 0.000 0.976 190 N HN 0.219 nan 8.380 nan 0.000 0.444 191 V N -2.676 116.878 119.914 -0.599 0.000 3.380 191 V HA 0.298 4.418 4.120 0.000 0.000 0.307 191 V C 0.559 176.282 176.094 -0.617 0.000 1.434 191 V CA -0.337 61.627 62.300 -0.560 0.000 1.075 191 V CB -0.084 31.329 31.823 -0.683 0.000 0.954 191 V HN -0.259 nan 8.190 nan 0.000 0.444 192 V N 3.216 122.620 119.914 -0.849 0.000 2.485 192 V HA 0.165 4.285 4.120 0.000 0.000 0.287 192 V C 0.740 176.355 176.094 -0.797 0.000 1.022 192 V CA 0.315 61.991 62.300 -1.040 0.000 1.067 192 V CB 0.435 31.371 31.823 -1.477 0.000 0.967 192 V HN 0.601 nan 8.190 nan 0.000 0.479 193 N N 4.420 122.803 118.700 -0.528 0.000 2.508 193 N HA 0.088 4.828 4.740 0.000 0.000 0.253 193 N C 0.581 175.941 175.510 -0.249 0.000 1.145 193 N CA -0.089 52.791 53.050 -0.283 0.000 0.973 193 N CB 0.186 38.605 38.487 -0.113 0.000 1.305 193 N HN 0.716 nan 8.380 nan 0.000 0.506 194 W N 1.582 122.858 121.300 -0.041 0.000 2.465 194 W HA -0.064 4.596 4.660 0.000 0.000 0.268 194 W C 1.470 177.994 176.519 0.009 0.000 1.242 194 W CA -0.150 57.181 57.345 -0.023 0.000 1.248 194 W CB 0.352 29.786 29.460 -0.044 0.000 1.118 194 W HN 0.415 nan 8.180 nan 0.000 0.587 195 D N 0.155 120.674 120.400 0.199 0.000 2.117 195 D HA -0.193 4.447 4.640 0.000 0.000 0.198 195 D C 1.836 178.218 176.300 0.137 0.000 0.982 195 D CA 1.553 55.642 54.000 0.149 0.000 0.828 195 D CB -0.499 40.364 40.800 0.105 0.000 0.967 195 D HN 0.146 nan 8.370 nan 0.000 0.464 196 E N 0.980 121.244 120.200 0.107 0.000 2.106 196 E HA -0.059 4.291 4.350 0.000 0.000 0.192 196 E C 1.880 178.563 176.600 0.138 0.000 0.984 196 E CA 1.268 57.733 56.400 0.108 0.000 0.806 196 E CB -0.294 29.455 29.700 0.082 0.000 0.750 196 E HN 0.145 nan 8.360 nan 0.000 0.458 197 A N 0.800 123.703 122.820 0.138 0.000 1.902 197 A HA -0.065 4.255 4.320 0.000 0.000 0.217 197 A C 2.444 180.185 177.584 0.263 0.000 1.181 197 A CA 2.114 54.264 52.037 0.188 0.000 0.623 197 A CB -1.039 18.079 19.000 0.197 0.000 0.818 197 A HN 0.381 nan 8.150 nan 0.000 0.443 198 A N -0.114 122.861 122.820 0.259 0.000 1.902 198 A HA 0.153 4.473 4.320 0.000 0.000 0.217 198 A C 2.527 180.272 177.584 0.269 0.000 1.181 198 A CA 2.152 54.353 52.037 0.273 0.000 0.623 198 A CB -1.084 18.040 19.000 0.207 0.000 0.818 198 A HN 1.083 nan 8.150 nan 0.000 0.443 199 A N -0.081 122.860 122.820 0.202 0.000 1.883 199 A HA -0.204 4.116 4.320 0.000 0.000 0.217 199 A C 2.253 179.954 177.584 0.194 0.000 1.186 199 A CA 1.672 53.808 52.037 0.165 0.000 0.624 199 A CB -0.499 18.581 19.000 0.133 0.000 0.822 199 A HN 0.566 nan 8.150 nan 0.000 0.444 200 R N -2.113 118.535 120.500 0.248 0.000 2.092 200 R HA -0.084 4.256 4.340 0.000 0.000 0.231 200 R C 1.988 178.543 176.300 0.426 0.000 1.119 200 R CA 1.440 57.745 56.100 0.342 0.000 0.970 200 R CB -0.465 30.018 30.300 0.306 0.000 0.864 200 R HN 0.592 nan 8.270 nan 0.000 0.440 201 F N 1.569 121.655 119.950 0.228 0.000 2.186 201 F HA -0.079 4.448 4.527 0.000 0.000 0.299 201 F C 2.171 178.044 175.800 0.121 0.000 1.090 201 F CA 1.030 59.146 58.000 0.194 0.000 1.307 201 F CB -0.357 38.731 39.000 0.146 0.000 1.019 201 F HN -0.044 nan 8.300 nan 0.000 0.489 202 A N 0.456 123.264 122.820 -0.020 0.000 1.873 202 A HA 0.018 4.338 4.320 0.000 0.000 0.215 202 A C 2.450 179.945 177.584 -0.149 0.000 1.186 202 A CA 1.720 53.668 52.037 -0.149 0.000 0.616 202 A CB -1.566 17.432 19.000 -0.004 0.000 0.823 202 A HN 0.461 nan 8.150 nan 0.000 0.442 203 A N -1.261 121.527 122.820 -0.052 0.000 1.933 203 A HA -0.058 4.262 4.320 0.000 0.000 0.218 203 A C 1.462 178.923 177.584 -0.205 0.000 1.175 203 A CA 1.859 53.847 52.037 -0.082 0.000 0.628 203 A CB -0.421 18.576 19.000 -0.006 0.000 0.814 203 A HN 0.549 nan 8.150 nan 0.000 0.444 204 K N -2.833 117.420 120.400 -0.246 0.000 3.426 204 K HA -0.241 4.079 4.320 0.000 0.000 0.315 204 K C 0.090 176.109 176.600 -0.969 0.000 1.293 204 K CA 1.646 57.651 56.287 -0.472 0.000 0.955 204 K CB -1.008 31.297 32.500 -0.324 0.000 1.238 204 K HN 0.508 nan 8.250 nan 0.000 0.441 205 K N 0.000 119.868 120.400 -0.886 0.000 2.780 205 K HA 0.000 4.320 4.320 0.000 0.000 0.191 205 K CA 0.000 55.835 56.287 -0.754 0.000 0.838 205 K CB 0.000 32.299 32.500 -0.335 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543