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 1en4_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 VSTANHDSPL 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 0.000 174.546 174.600 -0.091 0.000 1.055 1 S CA 0.000 58.085 58.200 -0.192 0.000 1.107 1 S CB 0.000 63.145 63.200 -0.092 0.000 0.593 2 Y N 1.952 122.257 120.300 0.007 0.000 2.298 2 Y HA 0.625 5.175 4.550 0.000 0.000 0.329 2 Y C 1.430 177.296 175.900 -0.056 0.000 1.293 2 Y CA -0.665 57.432 58.100 -0.005 0.000 1.388 2 Y CB 0.614 39.006 38.460 -0.113 0.000 1.309 2 Y HN 0.663 nan 8.280 nan 0.000 0.544 3 T N -0.864 113.780 114.554 0.151 0.000 2.906 3 T HA 0.506 4.856 4.350 0.000 0.000 0.295 3 T C -1.090 173.612 174.700 0.002 0.000 1.061 3 T CA -1.051 61.075 62.100 0.043 0.000 1.000 3 T CB 1.442 70.344 68.868 0.055 0.000 1.103 3 T HN 0.488 nan 8.240 nan 0.000 0.486 4 L N 4.113 125.284 121.223 -0.087 0.000 2.477 4 L HA 0.391 4.731 4.340 0.000 0.000 0.272 4 L C -2.098 174.764 176.870 -0.014 0.000 1.157 4 L CA -1.335 53.397 54.840 -0.179 0.000 0.889 4 L CB -0.029 41.858 42.059 -0.288 0.000 1.158 4 L HN 0.512 nan 8.230 nan 0.000 0.473 5 P HA 0.128 nan 4.420 nan 0.000 0.275 5 P C -0.748 176.657 177.300 0.176 0.000 1.227 5 P CA -0.365 62.839 63.100 0.172 0.000 0.781 5 P CB 0.931 32.795 31.700 0.272 0.000 0.906 6 S N 1.669 117.410 115.700 0.068 0.000 2.592 6 S HA 0.231 4.701 4.470 0.000 0.000 0.271 6 S C 0.362 174.844 174.600 -0.196 0.000 1.326 6 S CA -0.355 57.829 58.200 -0.028 0.000 1.024 6 S CB 0.019 63.186 63.200 -0.055 0.000 0.921 6 S HN 0.302 nan 8.310 nan 0.000 0.527 7 L N 4.408 125.349 121.223 -0.470 0.000 2.371 7 L HA 0.322 4.663 4.340 0.000 0.000 0.272 7 L C -1.317 175.170 176.870 -0.639 0.000 1.124 7 L CA -1.607 52.786 54.840 -0.745 0.000 0.816 7 L CB 0.300 41.704 42.059 -1.093 0.000 1.129 7 L HN 0.434 nan 8.230 nan 0.000 0.448 8 P HA 0.047 nan 4.420 nan 0.000 0.258 8 P C -1.410 175.715 177.300 -0.293 0.000 1.403 8 P CA 0.380 63.251 63.100 -0.382 0.000 0.826 8 P CB -0.161 31.425 31.700 -0.190 0.000 1.414 9 Y N -3.905 116.302 120.300 -0.155 0.000 2.779 9 Y HA 0.660 5.210 4.550 0.000 0.000 0.340 9 Y C -0.794 174.962 175.900 -0.239 0.000 1.252 9 Y CA -2.461 55.551 58.100 -0.146 0.000 1.072 9 Y CB -0.138 38.266 38.460 -0.093 0.000 1.343 9 Y HN -0.066 nan 8.280 nan 0.000 0.450 10 A N 0.123 123.000 122.820 0.094 0.000 2.346 10 A HA 0.372 4.692 4.320 0.000 0.000 0.252 10 A C -0.193 177.412 177.584 0.034 0.000 1.089 10 A CA -0.255 51.759 52.037 -0.039 0.000 0.797 10 A CB -0.264 18.746 19.000 0.017 0.000 1.047 10 A HN 0.813 nan 8.150 nan 0.000 0.494 11 Y N 0.001 120.358 120.300 0.095 0.000 2.497 11 Y HA -0.097 4.453 4.550 0.000 0.000 0.292 11 Y C 1.490 177.454 175.900 0.106 0.000 1.137 11 Y CA 1.783 59.942 58.100 0.099 0.000 1.285 11 Y CB -0.183 38.312 38.460 0.059 0.000 0.991 11 Y HN 0.800 nan 8.280 nan 0.000 0.556 12 D N -1.997 118.524 120.400 0.201 0.000 2.363 12 D HA 0.173 4.813 4.640 0.000 0.000 0.214 12 D C 1.682 178.018 176.300 0.061 0.000 1.093 12 D CA 0.525 54.603 54.000 0.130 0.000 0.837 12 D CB -0.347 40.511 40.800 0.097 0.000 0.948 12 D HN 0.074 nan 8.370 nan 0.000 0.507 13 A N 0.351 123.187 122.820 0.027 0.000 2.125 13 A HA 0.041 4.361 4.320 0.000 0.000 0.219 13 A C 1.822 179.321 177.584 -0.141 0.000 1.156 13 A CA 0.674 52.662 52.037 -0.081 0.000 0.671 13 A CB -0.522 18.380 19.000 -0.164 0.000 0.794 13 A HN 0.390 nan 8.150 nan 0.000 0.459 14 L N -0.442 120.732 121.223 -0.082 0.000 2.640 14 L HA 0.137 4.477 4.340 0.000 0.000 0.230 14 L C 0.167 177.065 176.870 0.047 0.000 1.123 14 L CA -0.389 54.419 54.840 -0.054 0.000 0.900 14 L CB -0.055 41.977 42.059 -0.046 0.000 1.146 14 L HN 0.218 nan 8.230 nan 0.000 0.484 15 E N 2.237 122.457 120.200 0.033 0.000 2.418 15 E HA 0.021 4.371 4.350 0.000 0.000 0.261 15 E C -1.631 174.878 176.600 -0.153 0.000 1.070 15 E CA -1.069 55.327 56.400 -0.007 0.000 0.931 15 E CB 0.616 30.320 29.700 0.005 0.000 0.954 15 E HN -0.011 nan 8.360 nan 0.000 0.439 16 P HA 0.054 nan 4.420 nan 0.000 0.258 16 P C 0.392 177.592 177.300 -0.167 0.000 1.416 16 P CA 0.409 63.381 63.100 -0.214 0.000 0.927 16 P CB 0.268 31.842 31.700 -0.210 0.000 1.444 17 H N -0.374 118.774 119.070 0.130 0.000 2.287 17 H HA 0.143 4.700 4.556 0.000 0.000 0.309 17 H C 0.373 176.039 175.328 0.563 0.000 1.059 17 H CA 0.694 56.882 56.048 0.234 0.000 1.357 17 H CB -0.439 29.333 29.762 0.017 0.000 1.409 17 H HN 0.099 nan 8.280 nan 0.000 0.515 18 F N 3.386 123.544 119.950 0.346 0.000 2.427 18 F HA 0.153 4.680 4.527 0.000 0.000 0.346 18 F C 0.513 176.460 175.800 0.244 0.000 1.120 18 F CA -2.108 56.113 58.000 0.368 0.000 1.033 18 F CB 0.754 39.974 39.000 0.367 0.000 1.126 18 F HN 0.130 nan 8.300 nan 0.000 0.462 19 D N 2.640 123.262 120.400 0.370 0.000 2.414 19 D HA 0.013 4.653 4.640 0.000 0.000 0.242 19 D C 0.813 177.243 176.300 0.218 0.000 1.129 19 D CA -0.260 53.866 54.000 0.210 0.000 0.885 19 D CB 1.358 42.222 40.800 0.107 0.000 1.198 19 D HN 0.682 nan 8.370 nan 0.000 0.437 20 K N 1.553 122.052 120.400 0.164 0.000 2.097 20 K HA -0.288 4.032 4.320 0.000 0.000 0.206 20 K C 1.978 178.642 176.600 0.106 0.000 1.049 20 K CA 1.267 57.654 56.287 0.166 0.000 0.933 20 K CB -0.165 32.418 32.500 0.137 0.000 0.717 20 K HN 0.502 nan 8.250 nan 0.000 0.442 21 Q N 0.403 120.245 119.800 0.071 0.000 2.096 21 Q HA -0.149 4.191 4.340 0.000 0.000 0.204 21 Q C 1.586 177.612 176.000 0.045 0.000 0.982 21 Q CA 2.290 58.110 55.803 0.028 0.000 0.850 21 Q CB -0.138 28.614 28.738 0.023 0.000 0.901 21 Q HN 0.518 nan 8.270 nan 0.000 0.422 22 T N 0.850 115.469 114.554 0.107 0.000 2.777 22 T HA -0.114 4.236 4.350 0.000 0.000 0.266 22 T C 1.816 176.671 174.700 0.258 0.000 1.040 22 T CA 1.210 63.405 62.100 0.160 0.000 1.141 22 T CB -0.074 68.894 68.868 0.165 0.000 0.868 22 T HN 0.251 nan 8.240 nan 0.000 0.444 23 M N 1.182 120.956 119.600 0.290 0.000 2.106 23 M HA -0.117 4.363 4.480 0.000 0.000 0.259 23 M C 2.297 178.664 176.300 0.112 0.000 1.068 23 M CA 1.569 57.085 55.300 0.360 0.000 1.100 23 M CB -1.081 31.774 32.600 0.425 0.000 1.351 23 M HN 0.389 nan 8.290 nan 0.000 0.404 24 E N 0.391 120.445 120.200 -0.243 0.000 2.047 24 E HA -0.137 4.213 4.350 0.000 0.000 0.191 24 E C 2.039 178.494 176.600 -0.243 0.000 0.987 24 E CA 1.007 56.968 56.400 -0.732 0.000 0.799 24 E CB 0.014 29.250 29.700 -0.774 0.000 0.752 24 E HN 0.486 nan 8.360 nan 0.000 0.449 25 I N 0.116 120.649 120.570 -0.062 0.000 2.202 25 I HA -0.258 3.912 4.170 0.000 0.000 0.242 25 I C 2.555 178.765 176.117 0.156 0.000 1.091 25 I CA 1.383 62.681 61.300 -0.003 0.000 1.368 25 I CB -0.499 37.510 38.000 0.015 0.000 1.058 25 I HN 0.302 nan 8.210 nan 0.000 0.410 26 H N -0.291 118.915 119.070 0.226 0.000 2.352 26 H HA -0.264 4.292 4.556 0.000 0.000 0.299 26 H C 2.439 178.064 175.328 0.496 0.000 1.097 26 H CA 1.883 58.190 56.048 0.431 0.000 1.311 26 H CB 0.110 30.243 29.762 0.618 0.000 1.377 26 H HN 0.392 nan 8.280 nan 0.000 0.504 27 H N -0.491 118.767 119.070 0.314 0.000 2.294 27 H HA -0.087 4.469 4.556 0.000 0.000 0.306 27 H C 2.283 177.664 175.328 0.089 0.000 1.065 27 H CA 1.818 57.966 56.048 0.166 0.000 1.343 27 H CB 0.037 29.703 29.762 -0.159 0.000 1.396 27 H HN 0.488 nan 8.280 nan 0.000 0.506 28 T N -1.292 113.216 114.554 -0.077 0.000 3.055 28 T HA 0.024 4.374 4.350 0.000 0.000 0.265 28 T C 1.563 176.153 174.700 -0.183 0.000 1.111 28 T CA 0.431 62.418 62.100 -0.189 0.000 1.118 28 T CB 0.241 69.043 68.868 -0.110 0.000 0.909 28 T HN 0.148 nan 8.240 nan 0.000 0.501 29 K N 0.159 120.455 120.400 -0.174 0.000 2.267 29 K HA 0.229 4.549 4.320 0.000 0.000 0.213 29 K C 2.337 178.716 176.600 -0.369 0.000 1.060 29 K CA 0.607 56.724 56.287 -0.282 0.000 0.935 29 K CB -0.683 31.596 32.500 -0.369 0.000 1.096 29 K HN 0.351 nan 8.250 nan 0.000 0.468 30 H N 0.706 119.629 119.070 -0.246 0.000 2.276 30 H HA -0.086 4.470 4.556 0.000 0.000 0.301 30 H C 2.225 177.067 175.328 -0.810 0.000 1.073 30 H CA 1.735 57.478 56.048 -0.509 0.000 1.311 30 H CB -0.402 29.143 29.762 -0.360 0.000 1.379 30 H HN 0.431 nan 8.280 nan 0.000 0.494 31 H N 0.312 119.191 119.070 -0.318 0.000 2.353 31 H HA -0.171 4.386 4.556 0.000 0.000 0.300 31 H C 2.489 177.677 175.328 -0.233 0.000 1.090 31 H CA 1.244 57.168 56.048 -0.207 0.000 1.327 31 H CB 0.429 30.319 29.762 0.213 0.000 1.383 31 H HN 0.176 nan 8.280 nan 0.000 0.508 32 Q N 0.211 119.903 119.800 -0.179 0.000 2.096 32 Q HA -0.123 4.217 4.340 0.000 0.000 0.204 32 Q C 2.205 178.089 176.000 -0.194 0.000 0.982 32 Q CA 2.374 58.045 55.803 -0.220 0.000 0.850 32 Q CB -0.387 28.217 28.738 -0.223 0.000 0.901 32 Q HN 0.370 nan 8.270 nan 0.000 0.422 33 T N -0.025 114.352 114.554 -0.295 0.000 2.746 33 T HA -0.135 4.216 4.350 0.000 0.000 0.267 33 T C 1.121 175.748 174.700 -0.123 0.000 1.039 33 T CA 1.469 63.422 62.100 -0.246 0.000 1.142 33 T CB -0.401 68.276 68.868 -0.318 0.000 0.866 33 T HN 0.339 nan 8.240 nan 0.000 0.444 34 Y N 1.031 121.359 120.300 0.046 0.000 2.181 34 Y HA -0.031 4.519 4.550 0.000 0.000 0.288 34 Y C 2.576 178.510 175.900 0.056 0.000 1.146 34 Y CA -0.497 57.643 58.100 0.066 0.000 1.164 34 Y CB -1.429 37.060 38.460 0.049 0.000 0.982 34 Y HN 0.018 nan 8.280 nan 0.000 0.515 35 V N 0.743 120.729 119.914 0.120 0.000 2.295 35 V HA -0.308 3.812 4.120 0.000 0.000 0.246 35 V C 2.051 178.162 176.094 0.030 0.000 1.049 35 V CA 2.082 64.371 62.300 -0.020 0.000 1.024 35 V CB -0.637 31.086 31.823 -0.168 0.000 0.648 35 V HN 0.411 nan 8.190 nan 0.000 0.447 36 N N 0.912 119.613 118.700 0.001 0.000 2.069 36 N HA -0.152 4.588 4.740 0.000 0.000 0.191 36 N C 1.628 177.160 175.510 0.037 0.000 1.031 36 N CA 1.610 54.661 53.050 0.002 0.000 0.852 36 N CB -0.675 37.798 38.487 -0.023 0.000 1.018 36 N HN 0.474 nan 8.380 nan 0.000 0.423 37 N N 0.861 119.604 118.700 0.072 0.000 2.244 37 N HA -0.025 4.715 4.740 0.000 0.000 0.183 37 N C 1.598 177.171 175.510 0.105 0.000 1.016 37 N CA 1.011 54.117 53.050 0.093 0.000 0.866 37 N CB -0.344 38.223 38.487 0.133 0.000 0.980 37 N HN 0.254 nan 8.380 nan 0.000 0.430 38 A N 1.536 124.443 122.820 0.145 0.000 1.873 38 A HA -0.098 4.222 4.320 0.000 0.000 0.215 38 A C 2.062 179.704 177.584 0.096 0.000 1.186 38 A CA 1.209 53.355 52.037 0.180 0.000 0.616 38 A CB -0.459 18.743 19.000 0.337 0.000 0.823 38 A HN 0.183 nan 8.150 nan 0.000 0.442 39 N N 0.662 119.394 118.700 0.053 0.000 2.104 39 N HA -0.135 4.605 4.740 0.000 0.000 0.190 39 N C 1.855 177.352 175.510 -0.022 0.000 1.024 39 N CA 1.659 54.683 53.050 -0.043 0.000 0.853 39 N CB -0.628 37.833 38.487 -0.042 0.000 1.008 39 N HN 0.465 nan 8.380 nan 0.000 0.424 40 A N 0.643 123.468 122.820 0.008 0.000 1.940 40 A HA 0.004 4.324 4.320 0.000 0.000 0.219 40 A C 2.282 179.875 177.584 0.015 0.000 1.176 40 A CA 1.980 54.023 52.037 0.010 0.000 0.631 40 A CB -0.709 18.303 19.000 0.020 0.000 0.814 40 A HN 0.337 nan 8.150 nan 0.000 0.446 41 A N -0.784 122.052 122.820 0.027 0.000 2.016 41 A HA 0.202 4.522 4.320 0.000 0.000 0.217 41 A C 1.987 179.584 177.584 0.023 0.000 1.162 41 A CA 1.043 53.097 52.037 0.029 0.000 0.662 41 A CB -0.375 18.650 19.000 0.041 0.000 0.812 41 A HN 0.442 nan 8.150 nan 0.000 0.450 42 L N -0.778 120.450 121.223 0.008 0.000 2.418 42 L HA -0.038 4.302 4.340 0.000 0.000 0.218 42 L C 2.308 179.178 176.870 0.000 0.000 1.125 42 L CA 0.839 55.681 54.840 0.003 0.000 0.835 42 L CB -0.196 41.827 42.059 -0.060 0.000 0.953 42 L HN 0.394 nan 8.230 nan 0.000 0.454 43 E N 1.060 121.255 120.200 -0.009 0.000 2.097 43 E HA -0.229 4.121 4.350 0.000 0.000 0.196 43 E C 1.987 178.593 176.600 0.009 0.000 1.000 43 E CA 1.708 58.104 56.400 -0.008 0.000 0.804 43 E CB -0.025 29.671 29.700 -0.008 0.000 0.740 43 E HN 0.405 nan 8.360 nan 0.000 0.454 44 S N -0.825 114.888 115.700 0.022 0.000 2.660 44 S HA 0.173 4.643 4.470 0.000 0.000 0.227 44 S C 0.436 175.070 174.600 0.056 0.000 0.948 44 S CA -0.329 57.890 58.200 0.032 0.000 0.948 44 S CB -0.091 63.127 63.200 0.030 0.000 0.779 44 S HN 0.203 nan 8.310 nan 0.000 0.487 45 L N 0.828 122.095 121.223 0.075 0.000 2.551 45 L HA 0.383 4.723 4.340 0.000 0.000 0.248 45 L C -2.305 174.630 176.870 0.108 0.000 1.509 45 L CA -1.802 53.123 54.840 0.142 0.000 0.842 45 L CB 1.545 43.750 42.059 0.243 0.000 1.087 45 L HN -0.004 nan 8.230 nan 0.000 0.512 46 P HA -0.238 nan 4.420 nan 0.000 0.217 46 P C 1.390 178.669 177.300 -0.035 0.000 1.151 46 P CA 1.277 64.377 63.100 0.000 0.000 0.849 46 P CB 0.227 31.920 31.700 -0.012 0.000 0.787 47 E N -1.147 118.994 120.200 -0.098 0.000 2.274 47 E HA -0.123 4.228 4.350 0.000 0.000 0.194 47 E C 1.314 177.704 176.600 -0.349 0.000 0.996 47 E CA 1.258 57.502 56.400 -0.259 0.000 0.840 47 E CB -1.006 28.451 29.700 -0.404 0.000 0.772 47 E HN 0.292 nan 8.360 nan 0.000 0.491 48 F N 1.033 120.987 119.950 0.007 0.000 2.559 48 F HA 0.415 4.942 4.527 0.000 0.000 0.286 48 F C 2.512 178.316 175.800 0.006 0.000 1.108 48 F CA 0.327 58.338 58.000 0.018 0.000 1.436 48 F CB -0.387 38.629 39.000 0.026 0.000 1.130 48 F HN 0.049 nan 8.300 nan 0.000 0.584 49 A N 1.035 123.939 122.820 0.141 0.000 2.139 49 A HA -0.210 4.110 4.320 0.000 0.000 0.221 49 A C 1.800 179.370 177.584 -0.024 0.000 1.159 49 A CA 1.941 53.983 52.037 0.008 0.000 0.662 49 A CB -0.967 18.018 19.000 -0.026 0.000 0.796 49 A HN 0.530 nan 8.150 nan 0.000 0.463 50 N N -0.479 118.237 118.700 0.026 0.000 2.280 50 N HA 0.126 4.866 4.740 0.000 0.000 0.192 50 N C 0.213 175.774 175.510 0.085 0.000 1.109 50 N CA -0.109 52.961 53.050 0.033 0.000 0.855 50 N CB -0.231 38.264 38.487 0.014 0.000 0.974 50 N HN 0.426 nan 8.380 nan 0.000 0.482 51 L N 1.130 122.432 121.223 0.131 0.000 2.453 51 L HA 0.375 4.715 4.340 0.000 0.000 0.261 51 L C -2.038 174.973 176.870 0.235 0.000 1.179 51 L CA -1.793 53.147 54.840 0.166 0.000 0.813 51 L CB 0.237 42.413 42.059 0.195 0.000 1.110 51 L HN -0.165 nan 8.230 nan 0.000 0.466 52 P HA -0.008 nan 4.420 nan 0.000 0.271 52 P C 0.622 178.033 177.300 0.185 0.000 1.218 52 P CA -0.270 62.943 63.100 0.189 0.000 0.780 52 P CB 1.013 32.780 31.700 0.111 0.000 0.901 53 V N 2.386 122.362 119.914 0.103 0.000 2.392 53 V HA -0.274 3.846 4.120 0.000 0.000 0.249 53 V C 1.579 177.660 176.094 -0.021 0.000 1.059 53 V CA 2.157 64.442 62.300 -0.025 0.000 1.051 53 V CB -0.857 30.734 31.823 -0.388 0.000 0.658 53 V HN 0.512 nan 8.190 nan 0.000 0.455 54 E N -0.127 120.052 120.200 -0.035 0.000 2.204 54 E HA -0.205 4.145 4.350 0.000 0.000 0.195 54 E C 2.121 178.730 176.600 0.015 0.000 0.990 54 E CA 1.437 57.819 56.400 -0.029 0.000 0.821 54 E CB -0.144 29.550 29.700 -0.009 0.000 0.750 54 E HN 0.788 nan 8.360 nan 0.000 0.477 55 E N -0.156 120.076 120.200 0.054 0.000 2.140 55 E HA -0.075 4.275 4.350 0.000 0.000 0.191 55 E C 1.881 178.534 176.600 0.088 0.000 0.973 55 E CA 0.152 56.595 56.400 0.072 0.000 0.829 55 E CB 0.055 29.809 29.700 0.089 0.000 0.781 55 E HN 0.181 nan 8.360 nan 0.000 0.466 56 L N 1.925 123.219 121.223 0.118 0.000 2.042 56 L HA -0.161 4.179 4.340 0.000 0.000 0.210 56 L C 2.212 179.111 176.870 0.049 0.000 1.076 56 L CA 1.718 56.635 54.840 0.127 0.000 0.749 56 L CB -0.473 41.700 42.059 0.189 0.000 0.893 56 L HN 0.361 nan 8.230 nan 0.000 0.432 57 I N -3.056 117.527 120.570 0.022 0.000 3.334 57 I HA -0.055 4.115 4.170 0.000 0.000 0.282 57 I C 1.577 177.681 176.117 -0.022 0.000 1.313 57 I CA 1.162 62.453 61.300 -0.016 0.000 1.396 57 I CB -1.110 36.861 38.000 -0.049 0.000 1.054 57 I HN 0.421 nan 8.210 nan 0.000 0.495 58 T N -2.573 111.982 114.554 0.001 0.000 3.086 58 T HA 0.236 4.587 4.350 0.000 0.000 0.250 58 T C 1.101 175.811 174.700 0.016 0.000 1.074 58 T CA -0.138 61.964 62.100 0.003 0.000 0.988 58 T CB -0.090 68.787 68.868 0.016 0.000 0.988 58 T HN 0.440 nan 8.240 nan 0.000 0.530 59 K N 0.663 121.074 120.400 0.019 0.000 2.646 59 K HA 0.443 4.763 4.320 0.000 0.000 0.206 59 K C 1.073 177.643 176.600 -0.051 0.000 1.069 59 K CA -0.194 56.109 56.287 0.027 0.000 1.067 59 K CB 0.321 32.893 32.500 0.120 0.000 0.807 59 K HN 0.230 nan 8.250 nan 0.000 0.482 60 L N 0.874 122.061 121.223 -0.060 0.000 2.187 60 L HA -0.212 4.128 4.340 0.000 0.000 0.213 60 L C 1.299 178.122 176.870 -0.078 0.000 1.100 60 L CA 1.178 55.964 54.840 -0.090 0.000 0.765 60 L CB -0.267 41.760 42.059 -0.054 0.000 0.904 60 L HN 0.283 nan 8.230 nan 0.000 0.437 61 D N -0.172 120.205 120.400 -0.037 0.000 2.312 61 D HA -0.139 4.501 4.640 0.000 0.000 0.211 61 D C 1.861 178.156 176.300 -0.007 0.000 0.964 61 D CA 0.881 54.871 54.000 -0.017 0.000 0.877 61 D CB 0.054 40.855 40.800 0.001 0.000 0.924 61 D HN 0.533 nan 8.370 nan 0.000 0.515 62 Q N -0.113 119.682 119.800 -0.010 0.000 2.360 62 Q HA 0.170 4.511 4.340 0.000 0.000 0.202 62 Q C 0.541 176.539 176.000 -0.003 0.000 0.915 62 Q CA 0.020 55.857 55.803 0.057 0.000 0.943 62 Q CB 0.856 29.711 28.738 0.196 0.000 1.064 62 Q HN 0.239 nan 8.270 nan 0.000 0.511 63 L N 1.445 122.576 121.223 -0.155 0.000 2.421 63 L HA 0.342 4.682 4.340 0.000 0.000 0.263 63 L C -2.061 174.772 176.870 -0.061 0.000 1.122 63 L CA -2.257 52.457 54.840 -0.210 0.000 0.804 63 L CB 0.243 42.126 42.059 -0.294 0.000 1.150 63 L HN -0.156 nan 8.230 nan 0.000 0.457 64 P HA 0.017 nan 4.420 nan 0.000 0.268 64 P C 0.100 177.396 177.300 -0.008 0.000 1.205 64 P CA -0.041 63.063 63.100 0.007 0.000 0.771 64 P CB 0.848 32.562 31.700 0.023 0.000 0.858 65 A N 3.411 126.232 122.820 0.002 0.000 1.948 65 A HA -0.226 4.094 4.320 0.000 0.000 0.220 65 A C 1.621 179.206 177.584 0.002 0.000 1.177 65 A CA 2.128 54.166 52.037 0.001 0.000 0.636 65 A CB -1.066 17.938 19.000 0.007 0.000 0.815 65 A HN 0.708 nan 8.150 nan 0.000 0.449 66 D N -1.768 118.635 120.400 0.006 0.000 2.349 66 D HA -0.036 4.604 4.640 0.000 0.000 0.224 66 D C 1.066 177.371 176.300 0.008 0.000 1.029 66 D CA 0.531 54.536 54.000 0.009 0.000 0.879 66 D CB -0.024 40.783 40.800 0.013 0.000 0.906 66 D HN 0.301 nan 8.370 nan 0.000 0.528 67 K N 0.388 120.786 120.400 -0.003 0.000 2.391 67 K HA 0.084 4.404 4.320 0.000 0.000 0.197 67 K C 1.812 178.399 176.600 -0.020 0.000 1.087 67 K CA -0.141 56.141 56.287 -0.009 0.000 1.012 67 K CB 0.751 33.237 32.500 -0.022 0.000 0.925 67 K HN 0.108 nan 8.250 nan 0.000 0.547 68 K N 1.231 121.616 120.400 -0.026 0.000 2.002 68 K HA -0.099 4.221 4.320 0.000 0.000 0.209 68 K C 1.678 178.275 176.600 -0.005 0.000 1.048 68 K CA 1.869 58.138 56.287 -0.030 0.000 0.930 68 K CB 0.091 32.575 32.500 -0.027 0.000 0.714 68 K HN -0.079 nan 8.250 nan 0.000 0.438 69 T N 0.609 115.169 114.554 0.010 0.000 2.737 69 T HA -0.129 4.221 4.350 0.000 0.000 0.265 69 T C 1.746 176.472 174.700 0.044 0.000 1.038 69 T CA 1.277 63.393 62.100 0.027 0.000 1.144 69 T CB -0.233 68.653 68.868 0.029 0.000 0.866 69 T HN 0.128 nan 8.240 nan 0.000 0.434 70 V N 1.135 121.075 119.914 0.045 0.000 2.332 70 V HA -0.097 4.023 4.120 0.000 0.000 0.248 70 V C 2.207 178.346 176.094 0.074 0.000 1.055 70 V CA 1.620 63.959 62.300 0.065 0.000 1.038 70 V CB -0.453 31.405 31.823 0.058 0.000 0.651 70 V HN 0.473 nan 8.190 nan 0.000 0.450 71 L N -0.274 120.980 121.223 0.051 0.000 2.131 71 L HA -0.059 4.281 4.340 0.000 0.000 0.206 71 L C 2.741 179.643 176.870 0.054 0.000 1.087 71 L CA 1.751 56.626 54.840 0.058 0.000 0.767 71 L CB -0.608 41.464 42.059 0.021 0.000 0.917 71 L HN 0.330 nan 8.230 nan 0.000 0.441 72 R N 0.445 120.967 120.500 0.037 0.000 2.083 72 R HA -0.190 4.150 4.340 0.000 0.000 0.237 72 R C 1.986 178.328 176.300 0.070 0.000 1.137 72 R CA 1.947 58.069 56.100 0.037 0.000 0.951 72 R CB -0.118 30.200 30.300 0.030 0.000 0.851 72 R HN 0.364 nan 8.270 nan 0.000 0.434 73 N N 0.450 119.207 118.700 0.095 0.000 2.171 73 N HA -0.092 4.648 4.740 0.000 0.000 0.184 73 N C 1.250 176.846 175.510 0.143 0.000 1.021 73 N CA 1.283 54.420 53.050 0.145 0.000 0.854 73 N CB -0.335 38.239 38.487 0.145 0.000 0.994 73 N HN 0.361 nan 8.380 nan 0.000 0.426 74 N N 0.523 119.299 118.700 0.127 0.000 2.305 74 N HA 0.078 4.818 4.740 0.000 0.000 0.179 74 N C 1.558 177.141 175.510 0.122 0.000 1.019 74 N CA 0.651 53.788 53.050 0.145 0.000 0.869 74 N CB 0.037 38.650 38.487 0.210 0.000 1.000 74 N HN 0.139 nan 8.380 nan 0.000 0.431 75 A N 1.030 123.922 122.820 0.121 0.000 1.929 75 A HA 0.083 4.404 4.320 0.000 0.000 0.216 75 A C 2.306 179.895 177.584 0.008 0.000 1.176 75 A CA 1.665 53.775 52.037 0.123 0.000 0.628 75 A CB -1.004 18.081 19.000 0.141 0.000 0.816 75 A HN 0.325 nan 8.150 nan 0.000 0.444 76 G N -0.342 108.445 108.800 -0.022 0.000 2.418 76 G HA2 0.024 3.984 3.960 0.000 0.000 0.217 76 G HA3 0.024 3.984 3.960 0.000 0.000 0.217 76 G C 1.511 176.259 174.900 -0.253 0.000 1.158 76 G CA 1.227 46.271 45.100 -0.093 0.000 0.771 76 G HN 0.663 nan 8.290 nan 0.000 0.545 77 G N -0.045 108.529 108.800 -0.377 0.000 2.418 77 G HA2 -0.268 3.692 3.960 0.000 0.000 0.217 77 G HA3 -0.268 3.692 3.960 0.000 0.000 0.217 77 G C 1.624 176.340 174.900 -0.308 0.000 1.158 77 G CA 1.412 45.966 45.100 -0.911 0.000 0.771 77 G HN 0.540 nan 8.290 nan 0.000 0.545 78 H N 1.378 120.349 119.070 -0.164 0.000 2.321 78 H HA 0.130 4.686 4.556 0.000 0.000 0.300 78 H C 2.650 177.907 175.328 -0.118 0.000 1.087 78 H CA 1.830 57.871 56.048 -0.012 0.000 1.319 78 H CB -0.522 29.239 29.762 -0.001 0.000 1.379 78 H HN 0.262 nan 8.280 nan 0.000 0.501 79 A N 0.681 123.322 122.820 -0.298 0.000 1.877 79 A HA -0.216 4.104 4.320 0.000 0.000 0.216 79 A C 2.312 179.679 177.584 -0.362 0.000 1.186 79 A CA 1.773 53.592 52.037 -0.364 0.000 0.620 79 A CB -0.526 18.310 19.000 -0.273 0.000 0.822 79 A HN 0.550 nan 8.150 nan 0.000 0.443 80 N N -0.384 118.030 118.700 -0.477 0.000 2.084 80 N HA -0.140 4.601 4.740 0.000 0.000 0.190 80 N C 1.515 176.592 175.510 -0.722 0.000 1.030 80 N CA 1.889 54.470 53.050 -0.782 0.000 0.849 80 N CB -0.723 36.880 38.487 -1.473 0.000 1.012 80 N HN 0.726 nan 8.380 nan 0.000 0.423 81 H N -0.219 118.482 119.070 -0.615 0.000 2.423 81 H HA 0.152 4.708 4.556 0.000 0.000 0.297 81 H C 2.096 177.026 175.328 -0.663 0.000 1.075 81 H CA 1.315 56.947 56.048 -0.693 0.000 1.342 81 H CB -0.055 29.133 29.762 -0.957 0.000 1.395 81 H HN 0.105 nan 8.280 nan 0.000 0.530 82 S N 0.236 115.818 115.700 -0.196 0.000 2.368 82 S HA -0.135 4.335 4.470 0.000 0.000 0.225 82 S C 2.146 176.770 174.600 0.040 0.000 1.030 82 S CA 1.045 59.300 58.200 0.093 0.000 0.999 82 S CB -0.306 62.882 63.200 -0.020 0.000 0.844 82 S HN 0.358 nan 8.310 nan 0.000 0.459 83 L N 0.109 121.304 121.223 -0.046 0.000 2.056 83 L HA -0.071 4.269 4.340 0.000 0.000 0.207 83 L C 2.173 179.120 176.870 0.129 0.000 1.078 83 L CA 1.379 56.242 54.840 0.038 0.000 0.749 83 L CB -0.297 41.772 42.059 0.016 0.000 0.901 83 L HN 0.251 nan 8.230 nan 0.000 0.433 84 F N 0.165 120.039 119.950 -0.127 0.000 2.069 84 F HA -0.244 4.283 4.527 0.000 0.000 0.298 84 F C 1.938 177.783 175.800 0.076 0.000 1.113 84 F CA 1.729 59.683 58.000 -0.076 0.000 1.214 84 F CB -0.812 38.019 39.000 -0.282 0.000 0.978 84 F HN 0.134 nan 8.300 nan 0.000 0.474 85 W N 0.622 122.069 121.300 0.244 0.000 2.338 85 W HA -0.206 4.454 4.660 0.000 0.000 0.304 85 W C 2.404 178.989 176.519 0.111 0.000 1.212 85 W CA 0.999 58.428 57.345 0.141 0.000 1.264 85 W CB -0.550 28.998 29.460 0.146 0.000 1.142 85 W HN -0.117 nan 8.180 nan 0.000 0.512 86 K N -0.237 120.348 120.400 0.309 0.000 2.288 86 K HA -0.022 4.299 4.320 0.000 0.000 0.201 86 K C 2.034 178.722 176.600 0.146 0.000 1.048 86 K CA 1.031 57.440 56.287 0.204 0.000 0.956 86 K CB -0.453 32.142 32.500 0.158 0.000 0.746 86 K HN 0.199 nan 8.250 nan 0.000 0.461 87 G N 0.796 109.662 108.800 0.110 0.000 3.181 87 G HA2 0.137 4.097 3.960 0.000 0.000 0.219 87 G HA3 0.137 4.097 3.960 0.000 0.000 0.219 87 G C 0.117 174.979 174.900 -0.064 0.000 1.182 87 G CA -0.147 44.975 45.100 0.037 0.000 0.791 87 G HN -0.002 nan 8.290 nan 0.000 0.537 88 L N 0.036 121.240 121.223 -0.031 0.000 2.346 88 L HA 0.714 5.054 4.340 0.000 0.000 0.276 88 L C -0.263 176.531 176.870 -0.126 0.000 1.006 88 L CA -0.884 53.871 54.840 -0.141 0.000 0.817 88 L CB 2.445 44.424 42.059 -0.132 0.000 1.272 88 L HN -0.045 nan 8.230 nan 0.000 0.421 89 K N 2.654 122.912 120.400 -0.237 0.000 2.688 89 K HA 0.272 4.592 4.320 0.000 0.000 0.270 89 K C -1.693 174.787 176.600 -0.200 0.000 1.013 89 K CA -0.769 55.397 56.287 -0.202 0.000 0.924 89 K CB 1.765 34.219 32.500 -0.076 0.000 1.378 89 K HN 0.492 nan 8.250 nan 0.000 0.402 90 K N 0.610 120.910 120.400 -0.167 0.000 2.126 90 K HA 0.416 4.736 4.320 0.000 0.000 0.257 90 K C 0.660 177.227 176.600 -0.055 0.000 1.007 90 K CA 0.553 56.775 56.287 -0.108 0.000 0.928 90 K CB 1.025 33.492 32.500 -0.055 0.000 1.013 90 K HN 0.848 nan 8.250 nan 0.000 0.473 91 G N 0.801 109.584 108.800 -0.027 0.000 2.143 91 G HA2 -0.274 3.686 3.960 0.000 0.000 0.248 91 G HA3 -0.274 3.686 3.960 0.000 0.000 0.248 91 G C 0.183 175.097 174.900 0.023 0.000 0.991 91 G CA 0.625 45.727 45.100 0.002 0.000 0.689 91 G HN 0.711 nan 8.290 nan 0.000 0.522 92 T N -2.086 112.495 114.554 0.044 0.000 2.927 92 T HA 0.741 5.092 4.350 0.000 0.000 0.281 92 T C -0.112 174.689 174.700 0.169 0.000 0.998 92 T CA 0.228 62.393 62.100 0.107 0.000 1.019 92 T CB 2.470 71.421 68.868 0.138 0.000 1.061 92 T HN 0.443 nan 8.240 nan 0.000 0.518 93 T N 2.155 116.789 114.554 0.133 0.000 2.881 93 T HA 0.465 4.815 4.350 0.000 0.000 0.290 93 T C -0.693 173.919 174.700 -0.146 0.000 1.000 93 T CA -0.705 61.400 62.100 0.007 0.000 0.978 93 T CB 1.398 70.244 68.868 -0.037 0.000 0.997 93 T HN 0.724 nan 8.240 nan 0.000 0.443 94 L N 4.885 125.779 121.223 -0.548 0.000 2.410 94 L HA 0.468 4.808 4.340 0.000 0.000 0.273 94 L C 0.167 176.793 176.870 -0.405 0.000 1.152 94 L CA 0.859 55.215 54.840 -0.807 0.000 0.855 94 L CB -0.282 40.933 42.059 -1.407 0.000 1.129 94 L HN 0.888 nan 8.230 nan 0.000 0.463 95 Q N 3.547 123.180 119.800 -0.277 0.000 2.854 95 Q HA 0.615 4.955 4.340 0.000 0.000 0.328 95 Q C 0.143 176.076 176.000 -0.111 0.000 0.808 95 Q CA -0.691 55.010 55.803 -0.170 0.000 0.817 95 Q CB 0.157 28.830 28.738 -0.107 0.000 1.377 95 Q HN 1.031 nan 8.270 nan 0.000 0.497 96 G N 0.859 109.619 108.800 -0.067 0.000 2.574 96 G HA2 -0.323 3.637 3.960 0.000 0.000 0.282 96 G HA3 -0.323 3.637 3.960 0.000 0.000 0.282 96 G C 0.143 175.030 174.900 -0.022 0.000 1.257 96 G CA 0.627 45.712 45.100 -0.024 0.000 0.956 96 G HN 0.799 nan 8.290 nan 0.000 0.560 97 D N -0.359 120.066 120.400 0.041 0.000 2.144 97 D HA -0.087 4.553 4.640 0.000 0.000 0.199 97 D C 2.585 178.881 176.300 -0.006 0.000 0.984 97 D CA 1.505 55.561 54.000 0.093 0.000 0.834 97 D CB -0.079 40.861 40.800 0.234 0.000 0.955 97 D HN 0.260 nan 8.370 nan 0.000 0.465 98 L N 1.686 122.851 121.223 -0.096 0.000 2.017 98 L HA -0.166 4.174 4.340 0.000 0.000 0.208 98 L C 2.212 178.861 176.870 -0.369 0.000 1.073 98 L CA 1.812 56.401 54.840 -0.418 0.000 0.745 98 L CB -0.544 41.363 42.059 -0.252 0.000 0.894 98 L HN -0.156 nan 8.230 nan 0.000 0.432 99 K N -0.810 119.424 120.400 -0.276 0.000 2.057 99 K HA -0.177 4.143 4.320 0.000 0.000 0.207 99 K C 1.965 178.446 176.600 -0.198 0.000 1.049 99 K CA 1.376 57.492 56.287 -0.284 0.000 0.931 99 K CB -0.239 32.106 32.500 -0.259 0.000 0.714 99 K HN 0.444 nan 8.250 nan 0.000 0.440 100 A N 1.004 123.741 122.820 -0.138 0.000 1.902 100 A HA -0.097 4.223 4.320 0.000 0.000 0.217 100 A C 2.320 179.856 177.584 -0.081 0.000 1.181 100 A CA 1.853 53.841 52.037 -0.082 0.000 0.623 100 A CB -0.776 18.203 19.000 -0.036 0.000 0.818 100 A HN 0.492 nan 8.150 nan 0.000 0.443 101 A N -0.254 122.492 122.820 -0.123 0.000 1.930 101 A HA -0.029 4.291 4.320 0.000 0.000 0.217 101 A C 2.114 179.629 177.584 -0.116 0.000 1.175 101 A CA 1.418 53.385 52.037 -0.117 0.000 0.627 101 A CB -0.533 18.326 19.000 -0.235 0.000 0.815 101 A HN 0.499 nan 8.150 nan 0.000 0.443 102 I N -0.445 120.031 120.570 -0.155 0.000 2.202 102 I HA -0.239 3.931 4.170 0.000 0.000 0.242 102 I C 2.431 178.602 176.117 0.090 0.000 1.091 102 I CA 1.526 62.813 61.300 -0.021 0.000 1.368 102 I CB -0.435 37.415 38.000 -0.250 0.000 1.058 102 I HN 0.427 nan 8.210 nan 0.000 0.410 103 E N 0.359 120.553 120.200 -0.010 0.000 2.153 103 E HA -0.249 4.101 4.350 0.000 0.000 0.194 103 E C 2.234 178.845 176.600 0.018 0.000 0.988 103 E CA 0.778 57.186 56.400 0.015 0.000 0.811 103 E CB -0.135 29.546 29.700 -0.031 0.000 0.746 103 E HN 0.370 nan 8.360 nan 0.000 0.466 104 R N 1.018 121.510 120.500 -0.014 0.000 2.062 104 R HA -0.144 4.196 4.340 0.000 0.000 0.231 104 R C 1.327 177.590 176.300 -0.060 0.000 1.136 104 R CA 1.743 57.827 56.100 -0.027 0.000 0.948 104 R CB 0.076 30.360 30.300 -0.027 0.000 0.845 104 R HN 0.087 nan 8.270 nan 0.000 0.430 105 D N -0.896 119.427 120.400 -0.127 0.000 2.289 105 D HA -0.064 4.576 4.640 0.000 0.000 0.207 105 D C 0.887 176.904 176.300 -0.472 0.000 0.966 105 D CA 0.897 54.703 54.000 -0.324 0.000 0.868 105 D CB 0.214 40.721 40.800 -0.489 0.000 0.943 105 D HN 0.254 nan 8.370 nan 0.000 0.514 106 F N -0.735 119.241 119.950 0.043 0.000 2.706 106 F HA 0.297 4.825 4.527 0.000 0.000 0.313 106 F C 1.961 177.794 175.800 0.054 0.000 1.096 106 F CA 0.182 58.232 58.000 0.083 0.000 1.219 106 F CB 0.978 40.073 39.000 0.158 0.000 1.051 106 F HN 0.012 nan 8.300 nan 0.000 0.568 107 G N 0.517 109.406 108.800 0.148 0.000 2.454 107 G HA2 -0.256 3.704 3.960 0.000 0.000 0.225 107 G HA3 -0.256 3.704 3.960 0.000 0.000 0.225 107 G C 0.338 175.284 174.900 0.076 0.000 1.138 107 G CA 0.288 45.443 45.100 0.090 0.000 0.667 107 G HN 0.781 nan 8.290 nan 0.000 0.512 108 S N -2.027 113.739 115.700 0.110 0.000 2.611 108 S HA 0.617 5.087 4.470 0.000 0.000 0.268 108 S C 0.599 175.235 174.600 0.059 0.000 1.156 108 S CA 0.246 58.476 58.200 0.049 0.000 0.817 108 S CB 1.553 64.764 63.200 0.018 0.000 1.122 108 S HN 1.009 nan 8.310 nan 0.000 0.466 109 V N 1.294 121.195 119.914 -0.021 0.000 2.427 109 V HA -0.124 3.996 4.120 0.000 0.000 0.248 109 V C 2.017 178.074 176.094 -0.061 0.000 1.051 109 V CA 2.189 64.458 62.300 -0.051 0.000 1.048 109 V CB -0.855 30.868 31.823 -0.167 0.000 0.666 109 V HN 0.896 nan 8.190 nan 0.000 0.456 110 D N 0.345 120.695 120.400 -0.084 0.000 2.144 110 D HA -0.143 4.497 4.640 0.000 0.000 0.199 110 D C 1.966 178.222 176.300 -0.074 0.000 0.984 110 D CA 1.216 55.150 54.000 -0.111 0.000 0.834 110 D CB -0.262 40.489 40.800 -0.081 0.000 0.955 110 D HN 0.397 nan 8.370 nan 0.000 0.465 111 N N 0.516 119.218 118.700 0.003 0.000 2.120 111 N HA -0.136 4.604 4.740 0.000 0.000 0.188 111 N C 1.562 177.076 175.510 0.007 0.000 1.024 111 N CA 0.388 53.468 53.050 0.050 0.000 0.852 111 N CB -0.602 37.970 38.487 0.141 0.000 1.003 111 N HN 0.189 nan 8.380 nan 0.000 0.424 112 F N 2.037 121.873 119.950 -0.189 0.000 2.075 112 F HA -0.086 4.441 4.527 0.000 0.000 0.297 112 F C 1.857 177.504 175.800 -0.254 0.000 1.113 112 F CA 1.479 59.161 58.000 -0.530 0.000 1.218 112 F CB -0.298 38.331 39.000 -0.618 0.000 0.984 112 F HN -0.112 nan 8.300 nan 0.000 0.472 113 K N 0.355 120.369 120.400 -0.643 0.000 2.063 113 K HA -0.154 4.166 4.320 0.000 0.000 0.208 113 K C 2.327 178.830 176.600 -0.162 0.000 1.048 113 K CA 1.310 57.231 56.287 -0.609 0.000 0.928 113 K CB -0.622 31.430 32.500 -0.746 0.000 0.713 113 K HN 0.400 nan 8.250 nan 0.000 0.442 114 A N 1.597 124.335 122.820 -0.136 0.000 1.902 114 A HA -0.175 4.146 4.320 0.000 0.000 0.217 114 A C 1.960 179.533 177.584 -0.019 0.000 1.181 114 A CA 1.371 53.389 52.037 -0.032 0.000 0.623 114 A CB -0.221 18.767 19.000 -0.020 0.000 0.818 114 A HN 0.158 nan 8.150 nan 0.000 0.443 115 E N -0.983 119.181 120.200 -0.059 0.000 2.072 115 E HA -0.142 4.208 4.350 0.000 0.000 0.191 115 E C 1.749 178.342 176.600 -0.013 0.000 0.985 115 E CA 0.939 57.336 56.400 -0.006 0.000 0.801 115 E CB -0.489 29.242 29.700 0.052 0.000 0.750 115 E HN 0.670 nan 8.360 nan 0.000 0.452 116 F N 2.206 122.004 119.950 -0.254 0.000 2.102 116 F HA -0.158 4.369 4.527 0.000 0.000 0.298 116 F C 2.173 177.921 175.800 -0.085 0.000 1.105 116 F CA 1.578 59.477 58.000 -0.170 0.000 1.239 116 F CB 0.046 38.887 39.000 -0.265 0.000 0.991 116 F HN -0.006 nan 8.300 nan 0.000 0.474 117 E N -0.018 120.261 120.200 0.131 0.000 2.118 117 E HA -0.290 4.060 4.350 0.000 0.000 0.195 117 E C 2.148 178.697 176.600 -0.085 0.000 0.992 117 E CA 1.466 57.886 56.400 0.033 0.000 0.804 117 E CB -0.230 29.552 29.700 0.137 0.000 0.741 117 E HN 0.382 nan 8.360 nan 0.000 0.458 118 K N 0.763 121.130 120.400 -0.056 0.000 2.057 118 K HA -0.124 4.196 4.320 0.000 0.000 0.207 118 K C 2.095 178.636 176.600 -0.099 0.000 1.049 118 K CA 1.194 57.447 56.287 -0.056 0.000 0.931 118 K CB -0.080 32.410 32.500 -0.017 0.000 0.714 118 K HN 0.078 nan 8.250 nan 0.000 0.440 119 A N 0.866 123.598 122.820 -0.146 0.000 1.898 119 A HA -0.046 4.274 4.320 0.000 0.000 0.216 119 A C 2.314 179.743 177.584 -0.259 0.000 1.181 119 A CA 1.716 53.650 52.037 -0.173 0.000 0.620 119 A CB -0.789 18.100 19.000 -0.185 0.000 0.819 119 A HN 0.474 nan 8.150 nan 0.000 0.442 120 A N -0.281 122.294 122.820 -0.408 0.000 1.930 120 A HA 0.225 4.546 4.320 0.000 0.000 0.217 120 A C 2.428 179.848 177.584 -0.274 0.000 1.175 120 A CA 1.901 53.679 52.037 -0.432 0.000 0.627 120 A CB -0.812 17.847 19.000 -0.568 0.000 0.815 120 A HN 0.993 nan 8.150 nan 0.000 0.443 121 A N -0.921 121.775 122.820 -0.206 0.000 1.970 121 A HA 0.077 4.397 4.320 0.000 0.000 0.216 121 A C 2.249 179.781 177.584 -0.086 0.000 1.170 121 A CA 1.615 53.566 52.037 -0.144 0.000 0.645 121 A CB -0.466 18.469 19.000 -0.107 0.000 0.816 121 A HN 0.408 nan 8.150 nan 0.000 0.447 122 S N -0.534 115.123 115.700 -0.072 0.000 2.496 122 S HA 0.031 4.501 4.470 0.000 0.000 0.224 122 S C 1.118 175.723 174.600 0.008 0.000 0.996 122 S CA 0.112 58.302 58.200 -0.017 0.000 0.927 122 S CB -0.208 62.981 63.200 -0.019 0.000 0.774 122 S HN 0.532 nan 8.310 nan 0.000 0.524 123 R N 1.956 122.429 120.500 -0.045 0.000 2.402 123 R HA 0.140 4.480 4.340 0.000 0.000 0.331 123 R C -0.909 175.382 176.300 -0.016 0.000 1.040 123 R CA -0.468 55.611 56.100 -0.036 0.000 0.980 123 R CB -1.205 29.035 30.300 -0.100 0.000 0.967 123 R HN 0.064 nan 8.270 nan 0.000 0.440 124 F N 5.043 124.932 119.950 -0.102 0.000 2.427 124 F HA 0.498 5.025 4.527 0.000 0.000 0.352 124 F C 1.211 176.924 175.800 -0.145 0.000 1.100 124 F CA 1.389 59.325 58.000 -0.107 0.000 1.191 124 F CB 0.869 39.819 39.000 -0.083 0.000 1.128 124 F HN 0.895 nan 8.300 nan 0.000 0.533 125 G N 3.061 111.465 108.800 -0.660 0.000 2.568 125 G HA2 -0.164 3.796 3.960 0.000 0.000 0.222 125 G HA3 -0.164 3.796 3.960 0.000 0.000 0.222 125 G C -0.871 173.724 174.900 -0.508 0.000 1.321 125 G CA -0.509 44.281 45.100 -0.516 0.000 0.893 125 G HN 0.824 nan 8.290 nan 0.000 0.569 126 S N 0.339 115.649 115.700 -0.651 0.000 2.586 126 S HA 0.781 5.251 4.470 0.000 0.000 0.274 126 S C 0.743 174.933 174.600 -0.683 0.000 1.281 126 S CA 0.769 58.348 58.200 -1.035 0.000 1.035 126 S CB 1.211 63.198 63.200 -2.022 0.000 0.962 126 S HN 2.189 nan 8.310 nan 0.000 0.512 127 G N 0.874 109.388 108.800 -0.476 0.000 2.340 127 G HA2 0.433 4.393 3.960 0.000 0.000 0.299 127 G HA3 0.433 4.393 3.960 0.000 0.000 0.299 127 G C -2.447 172.535 174.900 0.136 0.000 1.291 127 G CA -0.725 44.365 45.100 -0.016 0.000 0.841 127 G HN 0.549 nan 8.290 nan 0.000 0.500 128 W N 0.245 121.487 121.300 -0.097 0.000 3.032 128 W HA 0.708 5.368 4.660 0.000 0.000 0.335 128 W C -0.568 175.640 176.519 -0.518 0.000 1.154 128 W CA -0.359 56.750 57.345 -0.394 0.000 1.204 128 W CB 2.326 31.493 29.460 -0.488 0.000 1.416 128 W HN 0.951 nan 8.180 nan 0.000 0.521 129 A N 3.436 125.937 122.820 -0.532 0.000 2.330 129 A HA 0.819 5.139 4.320 0.000 0.000 0.327 129 A C -1.976 175.389 177.584 -0.364 0.000 1.155 129 A CA -0.342 51.409 52.037 -0.478 0.000 0.803 129 A CB 0.796 19.294 19.000 -0.836 0.000 1.208 129 A HN 0.533 nan 8.150 nan 0.000 0.477 130 W N 0.757 122.159 121.300 0.170 0.000 2.962 130 W HA 0.599 5.260 4.660 0.000 0.000 0.341 130 W C -0.852 175.959 176.519 0.486 0.000 1.155 130 W CA -0.683 56.884 57.345 0.370 0.000 1.165 130 W CB 1.832 31.421 29.460 0.215 0.000 1.435 130 W HN 0.524 nan 8.180 nan 0.000 0.546 131 L N 4.001 125.690 121.223 0.775 0.000 2.316 131 L HA 0.781 5.122 4.340 0.000 0.000 0.280 131 L C -0.611 176.528 176.870 0.449 0.000 1.006 131 L CA -0.912 54.308 54.840 0.633 0.000 0.836 131 L CB 0.492 42.888 42.059 0.561 0.000 1.221 131 L HN 0.340 nan 8.230 nan 0.000 0.418 132 V N 2.865 123.004 119.914 0.375 0.000 3.019 132 V HA 0.684 4.804 4.120 0.000 0.000 0.317 132 V C -0.968 175.284 176.094 0.263 0.000 1.094 132 V CA -0.990 61.458 62.300 0.248 0.000 1.000 132 V CB 1.920 33.834 31.823 0.152 0.000 1.060 132 V HN 0.735 nan 8.190 nan 0.000 0.443 133 L N 2.514 123.899 121.223 0.270 0.000 2.294 133 L HA 0.586 4.926 4.340 0.000 0.000 0.283 133 L C -0.125 176.869 176.870 0.208 0.000 1.015 133 L CA -0.221 54.791 54.840 0.285 0.000 0.831 133 L CB 0.866 43.161 42.059 0.393 0.000 1.217 133 L HN 0.784 nan 8.230 nan 0.000 0.420 134 K N 4.934 125.425 120.400 0.151 0.000 2.354 134 K HA 0.606 4.927 4.320 0.000 0.000 0.257 134 K C 0.718 177.365 176.600 0.078 0.000 1.062 134 K CA 0.107 56.455 56.287 0.103 0.000 0.971 134 K CB 0.990 33.540 32.500 0.084 0.000 1.305 134 K HN 0.907 nan 8.250 nan 0.000 0.449 135 G N 3.461 112.298 108.800 0.063 0.000 2.889 135 G HA2 -0.369 3.591 3.960 0.000 0.000 0.308 135 G HA3 -0.369 3.591 3.960 0.000 0.000 0.308 135 G C 0.250 175.175 174.900 0.042 0.000 1.248 135 G CA 0.584 45.706 45.100 0.036 0.000 0.982 135 G HN 0.736 nan 8.290 nan 0.000 0.571 136 D N 0.739 121.167 120.400 0.046 0.000 2.513 136 D HA 0.326 4.966 4.640 0.000 0.000 0.222 136 D C 0.515 176.864 176.300 0.081 0.000 1.210 136 D CA 0.353 54.387 54.000 0.056 0.000 0.825 136 D CB 0.531 41.349 40.800 0.029 0.000 1.037 136 D HN 0.622 nan 8.370 nan 0.000 0.506 137 K N 0.672 121.120 120.400 0.080 0.000 2.422 137 K HA 0.474 4.794 4.320 0.000 0.000 0.251 137 K C -0.827 175.822 176.600 0.082 0.000 0.933 137 K CA -0.735 55.583 56.287 0.052 0.000 0.798 137 K CB 2.226 34.728 32.500 0.003 0.000 1.238 137 K HN -0.072 nan 8.250 nan 0.000 0.428 138 L N 2.527 123.777 121.223 0.045 0.000 2.375 138 L HA 0.632 4.972 4.340 0.000 0.000 0.271 138 L C -0.104 176.829 176.870 0.106 0.000 1.107 138 L CA -0.416 54.500 54.840 0.127 0.000 0.806 138 L CB 1.511 43.663 42.059 0.156 0.000 1.146 138 L HN 0.785 nan 8.230 nan 0.000 0.447 139 A N 2.522 125.531 122.820 0.316 0.000 2.587 139 A HA 0.755 5.075 4.320 0.000 0.000 0.293 139 A C -1.366 176.538 177.584 0.533 0.000 1.087 139 A CA -0.476 51.791 52.037 0.384 0.000 0.692 139 A CB 1.848 20.980 19.000 0.218 0.000 1.291 139 A HN 0.316 nan 8.150 nan 0.000 0.407 140 V N 1.446 121.685 119.914 0.540 0.000 2.435 140 V HA 0.683 4.803 4.120 0.000 0.000 0.290 140 V C -0.064 176.215 176.094 0.307 0.000 1.030 140 V CA -0.128 62.454 62.300 0.470 0.000 0.881 140 V CB 1.147 33.227 31.823 0.429 0.000 0.983 140 V HN 1.397 nan 8.190 nan 0.000 0.445 141 V N 1.959 122.052 119.914 0.299 0.000 3.181 141 V HA 1.012 5.132 4.120 0.000 0.000 0.308 141 V C -0.495 175.761 176.094 0.271 0.000 1.214 141 V CA -0.617 61.824 62.300 0.235 0.000 1.053 141 V CB 2.152 34.102 31.823 0.212 0.000 1.069 141 V HN 0.931 nan 8.190 nan 0.000 0.441 142 S N 0.458 116.289 115.700 0.218 0.000 2.569 142 S HA 0.947 5.417 4.470 0.000 0.000 0.280 142 S C -0.430 174.323 174.600 0.254 0.000 1.111 142 S CA 0.024 58.357 58.200 0.221 0.000 0.887 142 S CB 1.998 65.222 63.200 0.039 0.000 1.095 142 S HN 2.086 nan 8.310 nan 0.000 0.476 143 T N -0.793 113.958 114.554 0.329 0.000 2.916 143 T HA 0.861 5.211 4.350 0.000 0.000 0.292 143 T C -0.055 174.765 174.700 0.200 0.000 1.064 143 T CA -0.743 61.519 62.100 0.271 0.000 1.011 143 T CB 1.242 70.331 68.868 0.368 0.000 1.152 143 T HN 1.330 nan 8.240 nan 0.000 0.510 144 A N 2.038 124.935 122.820 0.129 0.000 2.316 144 A HA 0.687 5.007 4.320 0.000 0.000 0.284 144 A C 0.940 178.585 177.584 0.103 0.000 1.115 144 A CA -0.531 51.540 52.037 0.056 0.000 0.812 144 A CB -0.487 18.521 19.000 0.013 0.000 1.064 144 A HN 1.025 nan 8.150 nan 0.000 0.489 145 N N 0.546 119.241 118.700 -0.008 0.000 1.211 145 N HA -0.294 4.446 4.740 0.000 0.000 0.135 145 N C 0.448 176.266 175.510 0.513 0.000 0.603 145 N CA 2.525 55.636 53.050 0.102 0.000 0.964 145 N CB -0.895 37.614 38.487 0.035 0.000 1.307 145 N HN 0.919 nan 8.380 nan 0.000 0.501 146 H N 0.893 120.199 119.070 0.393 0.000 2.486 146 H HA 0.257 4.813 4.556 0.000 0.000 0.284 146 H C -0.606 174.775 175.328 0.088 0.000 1.103 146 H CA -0.629 55.546 56.048 0.211 0.000 1.089 146 H CB 0.196 29.972 29.762 0.023 0.000 1.603 146 H HN 0.239 nan 8.280 nan 0.000 0.557 147 D N 0.804 121.342 120.400 0.229 0.000 2.368 147 D HA 0.077 4.717 4.640 0.000 0.000 0.240 147 D C 0.244 176.586 176.300 0.070 0.000 1.169 147 D CA 0.331 54.398 54.000 0.111 0.000 0.906 147 D CB 1.503 42.361 40.800 0.097 0.000 1.187 147 D HN 0.182 nan 8.370 nan 0.000 0.435 148 S N 0.067 115.710 115.700 -0.095 0.000 2.549 148 S HA 0.437 4.907 4.470 0.000 0.000 0.280 148 S C -2.203 172.164 174.600 -0.388 0.000 1.109 148 S CA -1.537 56.449 58.200 -0.358 0.000 0.905 148 S CB 1.960 64.909 63.200 -0.418 0.000 1.081 148 S HN 0.075 nan 8.310 nan 0.000 0.477 149 P HA -0.044 nan 4.420 nan 0.000 0.221 149 P C 1.438 178.587 177.300 -0.250 0.000 1.145 149 P CA 0.829 63.702 63.100 -0.380 0.000 0.795 149 P CB -0.039 31.389 31.700 -0.453 0.000 0.775 150 L N -1.523 119.526 121.223 -0.289 0.000 2.362 150 L HA -0.041 4.299 4.340 0.000 0.000 0.219 150 L C 2.585 179.393 176.870 -0.104 0.000 1.134 150 L CA 1.069 55.813 54.840 -0.160 0.000 0.807 150 L CB -0.765 41.196 42.059 -0.164 0.000 0.927 150 L HN -0.040 nan 8.230 nan 0.000 0.447 151 M N -0.743 118.786 119.600 -0.117 0.000 2.562 151 M HA 0.136 4.616 4.480 0.000 0.000 0.257 151 M C 0.940 177.211 176.300 -0.047 0.000 1.099 151 M CA 0.591 55.849 55.300 -0.070 0.000 1.099 151 M CB -0.090 32.472 32.600 -0.064 0.000 1.427 151 M HN 0.314 nan 8.290 nan 0.000 0.489 152 G N 0.728 109.496 108.800 -0.053 0.000 2.663 152 G HA2 -0.181 3.779 3.960 0.000 0.000 0.686 152 G HA3 -0.181 3.779 3.960 0.000 0.000 0.686 152 G C -0.077 174.809 174.900 -0.024 0.000 1.246 152 G CA -0.204 44.878 45.100 -0.030 0.000 0.795 152 G HN 0.404 nan 8.290 nan 0.000 0.627 153 E N 0.174 120.366 120.200 -0.012 0.000 2.106 153 E HA -0.006 4.344 4.350 0.000 0.000 0.192 153 E C 2.790 179.391 176.600 0.000 0.000 0.984 153 E CA 1.827 58.225 56.400 -0.003 0.000 0.806 153 E CB -0.211 29.491 29.700 0.004 0.000 0.750 153 E HN 1.052 nan 8.360 nan 0.000 0.458 154 A N 0.816 123.635 122.820 -0.000 0.000 1.940 154 A HA -0.171 4.149 4.320 0.000 0.000 0.219 154 A C 2.079 179.664 177.584 0.001 0.000 1.176 154 A CA 1.332 53.370 52.037 0.002 0.000 0.631 154 A CB -0.422 18.579 19.000 0.002 0.000 0.814 154 A HN 0.318 nan 8.150 nan 0.000 0.446 155 I N -0.552 120.016 120.570 -0.003 0.000 2.385 155 I HA -0.116 4.054 4.170 0.000 0.000 0.244 155 I C 2.677 178.796 176.117 0.003 0.000 1.089 155 I CA 1.446 62.745 61.300 -0.002 0.000 1.410 155 I CB -0.122 37.873 38.000 -0.008 0.000 1.117 155 I HN 0.468 nan 8.210 nan 0.000 0.429 156 S N -0.053 115.645 115.700 -0.003 0.000 2.524 156 S HA 0.196 4.666 4.470 0.000 0.000 0.216 156 S C 1.659 176.269 174.600 0.017 0.000 0.987 156 S CA 0.496 58.700 58.200 0.006 0.000 0.909 156 S CB 0.641 63.830 63.200 -0.019 0.000 0.781 156 S HN 0.609 nan 8.310 nan 0.000 0.521 157 G N 0.467 109.274 108.800 0.012 0.000 2.179 157 G HA2 0.039 4.000 3.960 0.000 0.000 0.260 157 G HA3 0.039 4.000 3.960 0.000 0.000 0.260 157 G C 0.165 175.079 174.900 0.023 0.000 0.977 157 G CA -0.045 45.067 45.100 0.020 0.000 0.641 157 G HN 1.503 nan 8.290 nan 0.000 0.533 158 A N -1.184 121.640 122.820 0.008 0.000 2.593 158 A HA 1.068 5.389 4.320 0.000 0.000 0.290 158 A C -0.068 177.499 177.584 -0.029 0.000 1.126 158 A CA 0.608 52.647 52.037 0.004 0.000 0.695 158 A CB 1.437 20.446 19.000 0.014 0.000 1.290 158 A HN 2.029 nan 8.150 nan 0.000 0.414 159 S N -1.140 114.547 115.700 -0.022 0.000 2.625 159 S HA 0.963 5.433 4.470 0.000 0.000 0.271 159 S C -0.162 174.430 174.600 -0.014 0.000 1.161 159 S CA -0.015 58.166 58.200 -0.031 0.000 0.820 159 S CB 1.047 64.245 63.200 -0.004 0.000 1.137 159 S HN 2.862 nan 8.310 nan 0.000 0.470 160 G N -0.063 108.736 108.800 -0.001 0.000 2.392 160 G HA2 0.298 4.258 3.960 0.000 0.000 0.677 160 G HA3 0.298 4.258 3.960 0.000 0.000 0.677 160 G C -1.438 173.502 174.900 0.066 0.000 1.334 160 G CA -0.741 44.393 45.100 0.056 0.000 0.961 160 G HN 1.491 nan 8.290 nan 0.000 0.616 161 F N 2.485 122.428 119.950 -0.011 0.000 2.404 161 F HA 0.645 5.172 4.527 0.000 0.000 0.358 161 F C -1.936 173.879 175.800 0.025 0.000 1.120 161 F CA -2.639 55.353 58.000 -0.013 0.000 1.144 161 F CB 1.579 40.590 39.000 0.019 0.000 1.133 161 F HN 0.237 nan 8.300 nan 0.000 0.495 162 P HA 0.046 nan 4.420 nan 0.000 0.271 162 P C 0.484 177.525 177.300 -0.431 0.000 1.233 162 P CA 0.095 62.953 63.100 -0.403 0.000 0.764 162 P CB 0.608 32.052 31.700 -0.427 0.000 0.825 163 I N 3.023 123.584 120.570 -0.015 0.000 2.628 163 I HA 0.121 4.291 4.170 0.000 0.000 0.255 163 I C 1.073 177.281 176.117 0.152 0.000 1.119 163 I CA 1.419 62.779 61.300 0.099 0.000 1.448 163 I CB -0.707 37.434 38.000 0.235 0.000 1.133 163 I HN 0.381 nan 8.210 nan 0.000 0.438 164 M N -1.341 118.415 119.600 0.261 0.000 2.732 164 M HA 0.728 5.208 4.480 0.000 0.000 0.272 164 M C -0.753 175.818 176.300 0.452 0.000 1.203 164 M CA -0.451 55.022 55.300 0.289 0.000 0.841 164 M CB 1.888 34.584 32.600 0.160 0.000 1.685 164 M HN -0.106 nan 8.290 nan 0.000 0.492 165 G N 0.495 109.534 108.800 0.398 0.000 2.692 165 G HA2 0.734 4.694 3.960 0.000 0.000 0.291 165 G HA3 0.734 4.694 3.960 0.000 0.000 0.291 165 G C -2.761 172.212 174.900 0.123 0.000 1.423 165 G CA -0.869 44.375 45.100 0.240 0.000 0.843 165 G HN 1.075 nan 8.290 nan 0.000 0.486 166 L N 0.708 121.703 121.223 -0.381 0.000 2.381 166 L HA 0.622 4.963 4.340 0.000 0.000 0.274 166 L C -1.042 174.824 176.870 -1.673 0.000 0.988 166 L CA -0.809 53.494 54.840 -0.895 0.000 0.824 166 L CB 2.049 43.528 42.059 -0.966 0.000 1.263 166 L HN 0.489 nan 8.230 nan 0.000 0.410 167 D N 3.316 122.468 120.400 -2.080 0.000 2.343 167 D HA 0.195 4.835 4.640 0.000 0.000 0.255 167 D C 0.531 176.292 176.300 -0.899 0.000 1.187 167 D CA 0.098 52.747 54.000 -2.251 0.000 0.875 167 D CB 1.299 40.755 40.800 -2.240 0.000 1.136 167 D HN 0.414 nan 8.370 nan 0.000 0.469 168 V N 1.632 121.195 119.914 -0.586 0.000 3.121 168 V HA 0.388 4.508 4.120 0.000 0.000 0.344 168 V C 0.146 176.169 176.094 -0.119 0.000 1.390 168 V CA -1.021 61.147 62.300 -0.220 0.000 1.177 168 V CB -1.114 30.565 31.823 -0.240 0.000 1.163 168 V HN 0.262 nan 8.190 nan 0.000 0.484 169 W N 1.485 122.462 121.300 -0.539 0.000 2.158 169 W HA 0.359 5.019 4.660 0.000 0.000 0.339 169 W C 1.582 177.632 176.519 -0.781 0.000 1.294 169 W CA 0.024 56.985 57.345 -0.640 0.000 1.231 169 W CB 0.502 29.385 29.460 -0.963 0.000 1.143 169 W HN 0.257 nan 8.180 nan 0.000 0.571 170 E N 0.400 120.263 120.200 -0.562 0.000 2.204 170 E HA -0.268 4.082 4.350 0.000 0.000 0.195 170 E C 1.929 178.075 176.600 -0.758 0.000 0.990 170 E CA 1.491 57.340 56.400 -0.918 0.000 0.821 170 E CB -0.259 29.065 29.700 -0.626 0.000 0.750 170 E HN 0.644 nan 8.360 nan 0.000 0.477 171 H N -0.618 118.216 119.070 -0.393 0.000 2.518 171 H HA 0.115 4.671 4.556 0.000 0.000 0.289 171 H C 1.765 176.805 175.328 -0.481 0.000 1.051 171 H CA 0.785 56.617 56.048 -0.361 0.000 1.280 171 H CB 0.016 29.538 29.762 -0.399 0.000 1.380 171 H HN 0.112 nan 8.280 nan 0.000 0.566 172 A N 0.947 123.448 122.820 -0.531 0.000 2.119 172 A HA -0.043 4.278 4.320 0.000 0.000 0.216 172 A C 1.313 178.615 177.584 -0.470 0.000 1.152 172 A CA 0.774 52.531 52.037 -0.467 0.000 0.708 172 A CB -0.508 18.227 19.000 -0.442 0.000 0.805 172 A HN 0.755 nan 8.150 nan 0.000 0.460 173 Y N -7.195 112.786 120.300 -0.532 0.000 2.729 173 Y HA 0.397 4.947 4.550 0.000 0.000 0.266 173 Y C 1.214 177.077 175.900 -0.061 0.000 1.064 173 Y CA -0.888 56.932 58.100 -0.466 0.000 1.251 173 Y CB -0.430 37.282 38.460 -1.246 0.000 1.379 173 Y HN 0.007 nan 8.280 nan 0.000 0.569 174 Y N 1.512 121.586 120.300 -0.376 0.000 2.242 174 Y HA -0.081 4.469 4.550 0.000 0.000 0.291 174 Y C 2.048 177.926 175.900 -0.037 0.000 1.137 174 Y CA 1.911 59.901 58.100 -0.183 0.000 1.181 174 Y CB -0.087 38.209 38.460 -0.274 0.000 0.989 174 Y HN 0.226 nan 8.280 nan 0.000 0.527 175 L N -0.134 121.115 121.223 0.043 0.000 2.042 175 L HA -0.272 4.069 4.340 0.000 0.000 0.210 175 L C 2.458 179.280 176.870 -0.079 0.000 1.076 175 L CA 2.043 56.886 54.840 0.004 0.000 0.749 175 L CB -0.425 41.650 42.059 0.026 0.000 0.893 175 L HN 0.146 nan 8.230 nan 0.000 0.432 176 K N -0.514 119.825 120.400 -0.102 0.000 2.244 176 K HA -0.007 4.314 4.320 0.000 0.000 0.200 176 K C 1.656 177.976 176.600 -0.466 0.000 1.052 176 K CA 0.666 56.762 56.287 -0.318 0.000 0.980 176 K CB 0.227 32.441 32.500 -0.476 0.000 0.838 176 K HN 0.116 nan 8.250 nan 0.000 0.481 177 F N 1.244 121.162 119.950 -0.054 0.000 2.704 177 F HA 0.216 4.743 4.527 0.000 0.000 0.304 177 F C 0.685 176.371 175.800 -0.190 0.000 1.094 177 F CA -0.547 57.419 58.000 -0.056 0.000 1.275 177 F CB 0.262 39.279 39.000 0.029 0.000 1.073 177 F HN -0.032 nan 8.300 nan 0.000 0.586 178 Q N 0.883 120.483 119.800 -0.333 0.000 1.802 178 Q HA -0.358 3.982 4.340 0.000 0.000 0.387 178 Q C 1.520 177.210 176.000 -0.517 0.000 0.822 178 Q CA 1.985 57.145 55.803 -1.072 0.000 0.840 178 Q CB -1.294 27.075 28.738 -0.616 0.000 3.553 178 Q HN 0.443 nan 8.270 nan 0.000 0.735 179 N N 0.915 119.507 118.700 -0.179 0.000 2.550 179 N HA -0.104 4.636 4.740 0.000 0.000 0.186 179 N C -0.127 175.436 175.510 0.089 0.000 1.110 179 N CA 0.864 53.990 53.050 0.127 0.000 0.912 179 N CB -0.053 38.501 38.487 0.112 0.000 0.968 179 N HN 0.342 nan 8.380 nan 0.000 0.448 180 R N 1.484 122.016 120.500 0.053 0.000 4.154 180 R HA 0.153 4.493 4.340 0.000 0.000 0.186 180 R C 1.363 177.585 176.300 -0.130 0.000 1.750 180 R CA -0.220 55.890 56.100 0.018 0.000 1.431 180 R CB 0.057 30.413 30.300 0.093 0.000 1.383 180 R HN 0.248 nan 8.270 nan 0.000 0.788 181 R N 1.572 121.897 120.500 -0.292 0.000 2.105 181 R HA -0.103 4.237 4.340 0.000 0.000 0.239 181 R C -0.873 175.195 176.300 -0.387 0.000 1.135 181 R CA 1.318 57.025 56.100 -0.656 0.000 0.967 181 R CB -0.467 29.463 30.300 -0.617 0.000 0.861 181 R HN 0.246 nan 8.270 nan 0.000 0.442 182 P HA -0.109 nan 4.420 nan 0.000 0.216 182 P C 0.290 177.513 177.300 -0.127 0.000 1.150 182 P CA 1.303 64.317 63.100 -0.144 0.000 0.837 182 P CB -0.010 31.648 31.700 -0.070 0.000 0.786 183 D N -1.990 118.353 120.400 -0.096 0.000 2.144 183 D HA -0.179 4.461 4.640 0.000 0.000 0.200 183 D C 1.817 177.982 176.300 -0.225 0.000 0.978 183 D CA 1.066 55.059 54.000 -0.012 0.000 0.833 183 D CB -0.957 39.969 40.800 0.210 0.000 0.961 183 D HN 0.215 nan 8.370 nan 0.000 0.470 184 Y N 1.498 121.292 120.300 -0.842 0.000 2.181 184 Y HA -0.130 4.420 4.550 0.000 0.000 0.288 184 Y C 2.077 177.672 175.900 -0.507 0.000 1.146 184 Y CA 1.168 58.523 58.100 -1.240 0.000 1.164 184 Y CB -0.484 37.150 38.460 -1.376 0.000 0.982 184 Y HN -0.103 nan 8.280 nan 0.000 0.515 185 I N 0.192 120.442 120.570 -0.534 0.000 2.286 185 I HA -0.312 3.858 4.170 0.000 0.000 0.248 185 I C 2.223 178.115 176.117 -0.376 0.000 1.115 185 I CA 1.687 62.679 61.300 -0.513 0.000 1.392 185 I CB -0.364 37.437 38.000 -0.332 0.000 1.065 185 I HN 0.124 nan 8.210 nan 0.000 0.418 186 K N 0.482 120.782 120.400 -0.166 0.000 2.097 186 K HA -0.118 4.202 4.320 0.000 0.000 0.205 186 K C 2.063 178.676 176.600 0.022 0.000 1.050 186 K CA 0.905 57.210 56.287 0.030 0.000 0.938 186 K CB 0.006 32.576 32.500 0.116 0.000 0.718 186 K HN 0.167 nan 8.250 nan 0.000 0.442 187 E N -0.163 120.042 120.200 0.007 0.000 2.204 187 E HA -0.176 4.174 4.350 0.000 0.000 0.194 187 E C 1.723 178.266 176.600 -0.096 0.000 0.989 187 E CA 0.645 57.095 56.400 0.084 0.000 0.824 187 E CB -0.147 29.768 29.700 0.359 0.000 0.756 187 E HN 0.253 nan 8.360 nan 0.000 0.477 188 F N 0.384 120.114 119.950 -0.368 0.000 2.154 188 F HA -0.213 4.314 4.527 0.000 0.000 0.301 188 F C 1.742 177.235 175.800 -0.512 0.000 1.087 188 F CA 1.368 59.049 58.000 -0.531 0.000 1.274 188 F CB -0.697 37.878 39.000 -0.709 0.000 1.009 188 F HN 0.028 nan 8.300 nan 0.000 0.485 189 W N 0.628 121.710 121.300 -0.363 0.000 2.364 189 W HA -0.227 4.433 4.660 0.000 0.000 0.281 189 W C 2.036 178.298 176.519 -0.427 0.000 1.219 189 W CA 0.655 57.752 57.345 -0.413 0.000 1.220 189 W CB -0.504 28.858 29.460 -0.163 0.000 1.127 189 W HN -0.013 nan 8.180 nan 0.000 0.556 190 N N -0.029 118.494 118.700 -0.294 0.000 2.446 190 N HA -0.073 4.667 4.740 0.000 0.000 0.179 190 N C 1.406 176.592 175.510 -0.539 0.000 1.054 190 N CA 1.589 54.352 53.050 -0.479 0.000 0.905 190 N CB 0.050 37.925 38.487 -1.019 0.000 0.973 190 N HN 0.231 nan 8.380 nan 0.000 0.448 191 V N -2.972 116.562 119.914 -0.634 0.000 3.432 191 V HA 0.299 4.419 4.120 0.000 0.000 0.298 191 V C 0.664 176.371 176.094 -0.644 0.000 1.464 191 V CA -0.436 61.507 62.300 -0.594 0.000 1.046 191 V CB 0.073 31.468 31.823 -0.713 0.000 0.887 191 V HN -0.162 nan 8.190 nan 0.000 0.441 192 V N 3.339 122.713 119.914 -0.900 0.000 2.529 192 V HA 0.304 4.424 4.120 0.000 0.000 0.292 192 V C 0.480 176.086 176.094 -0.813 0.000 1.028 192 V CA 0.188 61.853 62.300 -1.059 0.000 1.074 192 V CB 0.783 31.651 31.823 -1.590 0.000 0.958 192 V HN 0.665 nan 8.190 nan 0.000 0.481 193 N N 6.632 125.021 118.700 -0.519 0.000 2.466 193 N HA 0.093 4.833 4.740 0.000 0.000 0.263 193 N C 0.528 175.899 175.510 -0.231 0.000 1.178 193 N CA 0.127 53.009 53.050 -0.279 0.000 0.983 193 N CB 0.068 38.488 38.487 -0.112 0.000 1.331 193 N HN 0.829 nan 8.380 nan 0.000 0.500 194 W N 1.675 122.945 121.300 -0.051 0.000 2.425 194 W HA -0.067 4.593 4.660 0.000 0.000 0.277 194 W C 1.493 178.012 176.519 0.001 0.000 1.231 194 W CA -0.170 57.155 57.345 -0.032 0.000 1.248 194 W CB 0.342 29.769 29.460 -0.054 0.000 1.117 194 W HN 0.420 nan 8.180 nan 0.000 0.568 195 D N 0.222 120.742 120.400 0.199 0.000 2.097 195 D HA -0.202 4.438 4.640 0.000 0.000 0.195 195 D C 1.833 178.215 176.300 0.136 0.000 0.989 195 D CA 1.605 55.693 54.000 0.146 0.000 0.827 195 D CB -0.528 40.333 40.800 0.102 0.000 0.966 195 D HN 0.141 nan 8.370 nan 0.000 0.456 196 E N 0.965 121.231 120.200 0.109 0.000 2.072 196 E HA -0.067 4.283 4.350 0.000 0.000 0.191 196 E C 1.879 178.565 176.600 0.144 0.000 0.985 196 E CA 1.309 57.776 56.400 0.111 0.000 0.801 196 E CB -0.317 29.434 29.700 0.084 0.000 0.750 196 E HN 0.150 nan 8.360 nan 0.000 0.452 197 A N 0.789 123.697 122.820 0.147 0.000 1.902 197 A HA -0.067 4.253 4.320 0.000 0.000 0.217 197 A C 2.445 180.188 177.584 0.264 0.000 1.181 197 A CA 2.140 54.295 52.037 0.197 0.000 0.623 197 A CB -1.038 18.090 19.000 0.213 0.000 0.818 197 A HN 0.382 nan 8.150 nan 0.000 0.443 198 A N -0.167 122.805 122.820 0.254 0.000 1.902 198 A HA 0.169 4.489 4.320 0.000 0.000 0.217 198 A C 2.513 180.258 177.584 0.268 0.000 1.181 198 A CA 2.081 54.275 52.037 0.261 0.000 0.623 198 A CB -1.030 18.085 19.000 0.192 0.000 0.818 198 A HN 1.061 nan 8.150 nan 0.000 0.443 199 A N -0.050 122.892 122.820 0.204 0.000 1.902 199 A HA -0.187 4.133 4.320 0.000 0.000 0.217 199 A C 2.249 179.953 177.584 0.200 0.000 1.181 199 A CA 1.610 53.748 52.037 0.169 0.000 0.623 199 A CB -0.478 18.604 19.000 0.136 0.000 0.818 199 A HN 0.562 nan 8.150 nan 0.000 0.443 200 R N -2.096 118.557 120.500 0.256 0.000 2.092 200 R HA -0.078 4.262 4.340 0.000 0.000 0.231 200 R C 1.982 178.541 176.300 0.431 0.000 1.119 200 R CA 1.431 57.743 56.100 0.354 0.000 0.970 200 R CB -0.462 30.035 30.300 0.328 0.000 0.864 200 R HN 0.583 nan 8.270 nan 0.000 0.440 201 F N 1.595 121.686 119.950 0.235 0.000 2.146 201 F HA -0.095 4.432 4.527 0.000 0.000 0.298 201 F C 2.216 178.090 175.800 0.122 0.000 1.096 201 F CA 1.104 59.223 58.000 0.198 0.000 1.275 201 F CB -0.380 38.709 39.000 0.149 0.000 1.008 201 F HN -0.036 nan 8.300 nan 0.000 0.480 202 A N 0.459 123.297 122.820 0.030 0.000 1.877 202 A HA -0.029 4.291 4.320 0.000 0.000 0.216 202 A C 2.457 179.962 177.584 -0.130 0.000 1.186 202 A CA 1.860 53.838 52.037 -0.098 0.000 0.620 202 A CB -1.586 17.432 19.000 0.030 0.000 0.822 202 A HN 0.480 nan 8.150 nan 0.000 0.443 203 A N -1.395 121.397 122.820 -0.046 0.000 1.877 203 A HA -0.077 4.243 4.320 0.000 0.000 0.216 203 A C 1.499 178.952 177.584 -0.218 0.000 1.186 203 A CA 2.020 54.006 52.037 -0.085 0.000 0.620 203 A CB -0.407 18.588 19.000 -0.009 0.000 0.822 203 A HN 0.556 nan 8.150 nan 0.000 0.443 204 K N -2.887 117.343 120.400 -0.284 0.000 3.529 204 K HA -0.238 4.082 4.320 0.000 0.000 0.313 204 K C 0.119 176.138 176.600 -0.968 0.000 1.316 204 K CA 1.573 57.559 56.287 -0.501 0.000 0.988 204 K CB -1.088 31.206 32.500 -0.342 0.000 1.252 204 K HN 0.567 nan 8.250 nan 0.000 0.438 205 K N 0.000 119.841 120.400 -0.932 0.000 2.780 205 K HA 0.000 4.320 4.320 0.000 0.000 0.191 205 K CA 0.000 55.813 56.287 -0.790 0.000 0.838 205 K CB 0.000 32.283 32.500 -0.361 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543