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 1en5_1_D DATA FIRST_RESID 1 DATA SEQUENCE SYTLPSLPYA YDALEPHFDK QTMEIHHTKH HQTFVNNANA ALESLPEFAN DATA SEQUENCE LPVEELITKL DQLPADKKTV LRNNAGGHAN HSLFWKGLKK GTTLQGDLKA DATA SEQUENCE AIERDFGSVD NFKAEFEKAA ASRFGSGWAW LVLKGDKLAV VSTANQDSPL 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 0.000 174.566 174.600 -0.056 0.000 1.055 1 S CA 0.000 58.108 58.200 -0.153 0.000 1.107 1 S CB 0.000 63.169 63.200 -0.052 0.000 0.593 2 Y N 2.244 122.556 120.300 0.019 0.000 2.310 2 Y HA 0.559 5.109 4.550 0.000 0.000 0.326 2 Y C 1.248 177.127 175.900 -0.034 0.000 1.151 2 Y CA -0.596 57.511 58.100 0.011 0.000 1.195 2 Y CB 1.374 39.773 38.460 -0.102 0.000 1.210 2 Y HN 0.507 nan 8.280 nan 0.000 0.483 3 T N 4.185 118.857 114.554 0.196 0.000 2.823 3 T HA 0.310 4.660 4.350 0.000 0.000 0.279 3 T C -0.749 173.990 174.700 0.066 0.000 0.998 3 T CA -0.686 61.471 62.100 0.096 0.000 0.994 3 T CB 0.935 69.865 68.868 0.102 0.000 0.960 3 T HN 0.408 nan 8.240 nan 0.000 0.448 4 L N 7.291 128.502 121.223 -0.020 0.000 2.530 4 L HA 0.313 4.653 4.340 0.000 0.000 0.273 4 L C -1.884 175.010 176.870 0.039 0.000 1.141 4 L CA -1.328 53.458 54.840 -0.091 0.000 0.905 4 L CB -0.127 41.821 42.059 -0.185 0.000 1.202 4 L HN 0.363 nan 8.230 nan 0.000 0.473 5 P HA 0.156 nan 4.420 nan 0.000 0.271 5 P C -0.906 176.492 177.300 0.164 0.000 1.218 5 P CA -0.390 62.815 63.100 0.175 0.000 0.780 5 P CB 0.841 32.699 31.700 0.262 0.000 0.901 6 S N 2.496 118.225 115.700 0.048 0.000 2.610 6 S HA 0.385 4.855 4.470 0.000 0.000 0.273 6 S C 0.516 174.953 174.600 -0.271 0.000 1.274 6 S CA -0.894 57.266 58.200 -0.067 0.000 1.023 6 S CB 0.319 63.477 63.200 -0.070 0.000 0.962 6 S HN 0.331 nan 8.310 nan 0.000 0.523 7 L N 1.415 122.290 121.223 -0.580 0.000 2.452 7 L HA 0.284 4.624 4.340 0.000 0.000 0.267 7 L C -1.590 174.888 176.870 -0.654 0.000 1.188 7 L CA -1.776 52.590 54.840 -0.789 0.000 0.821 7 L CB 0.140 41.529 42.059 -1.117 0.000 1.102 7 L HN 0.559 nan 8.230 nan 0.000 0.470 8 P HA 0.060 nan 4.420 nan 0.000 0.255 8 P C -1.421 175.661 177.300 -0.364 0.000 1.301 8 P CA 0.466 63.301 63.100 -0.443 0.000 0.817 8 P CB 0.020 31.582 31.700 -0.229 0.000 1.259 9 Y N -4.383 115.821 120.300 -0.159 0.000 2.779 9 Y HA 0.674 5.224 4.550 0.000 0.000 0.340 9 Y C -0.658 175.092 175.900 -0.249 0.000 1.252 9 Y CA -2.795 55.215 58.100 -0.151 0.000 1.072 9 Y CB -0.060 38.344 38.460 -0.094 0.000 1.343 9 Y HN -0.200 nan 8.280 nan 0.000 0.450 10 A N 0.202 123.058 122.820 0.061 0.000 2.346 10 A HA 0.359 4.680 4.320 0.000 0.000 0.252 10 A C -0.054 177.532 177.584 0.003 0.000 1.089 10 A CA -0.220 51.772 52.037 -0.076 0.000 0.797 10 A CB -0.267 18.733 19.000 0.000 0.000 1.047 10 A HN 0.812 nan 8.150 nan 0.000 0.494 11 Y N 0.235 120.595 120.300 0.100 0.000 2.333 11 Y HA -0.153 4.397 4.550 0.000 0.000 0.290 11 Y C 1.650 177.620 175.900 0.118 0.000 1.144 11 Y CA 2.031 60.198 58.100 0.111 0.000 1.228 11 Y CB -0.237 38.267 38.460 0.072 0.000 0.985 11 Y HN 0.778 nan 8.280 nan 0.000 0.542 12 D N -1.513 119.012 120.400 0.209 0.000 2.342 12 D HA 0.173 4.813 4.640 0.000 0.000 0.221 12 D C 1.610 177.950 176.300 0.067 0.000 1.101 12 D CA 0.559 54.640 54.000 0.135 0.000 0.837 12 D CB -0.437 40.424 40.800 0.102 0.000 0.938 12 D HN 0.136 nan 8.370 nan 0.000 0.508 13 A N 0.256 123.101 122.820 0.041 0.000 2.121 13 A HA 0.075 4.395 4.320 0.000 0.000 0.218 13 A C 1.838 179.345 177.584 -0.128 0.000 1.154 13 A CA 0.543 52.546 52.037 -0.057 0.000 0.679 13 A CB -0.456 18.487 19.000 -0.094 0.000 0.795 13 A HN 0.371 nan 8.150 nan 0.000 0.458 14 L N -0.258 120.914 121.223 -0.085 0.000 2.667 14 L HA 0.140 4.480 4.340 0.000 0.000 0.232 14 L C 0.084 176.969 176.870 0.024 0.000 1.138 14 L CA -0.372 54.428 54.840 -0.066 0.000 0.921 14 L CB -0.045 41.976 42.059 -0.062 0.000 1.180 14 L HN 0.219 nan 8.230 nan 0.000 0.487 15 E N 2.233 122.440 120.200 0.013 0.000 2.404 15 E HA 0.039 4.389 4.350 0.000 0.000 0.261 15 E C -1.650 174.839 176.600 -0.185 0.000 1.074 15 E CA -1.146 55.239 56.400 -0.026 0.000 0.917 15 E CB 0.672 30.371 29.700 -0.002 0.000 0.965 15 E HN -0.010 nan 8.360 nan 0.000 0.433 16 P HA 0.077 nan 4.420 nan 0.000 0.254 16 P C 0.359 177.568 177.300 -0.152 0.000 1.494 16 P CA 0.310 63.285 63.100 -0.209 0.000 0.961 16 P CB 0.290 31.877 31.700 -0.189 0.000 1.493 17 H N -0.303 118.848 119.070 0.135 0.000 2.306 17 H HA 0.146 4.702 4.556 0.000 0.000 0.307 17 H C 0.355 176.033 175.328 0.583 0.000 1.061 17 H CA 0.718 56.908 56.048 0.236 0.000 1.359 17 H CB -0.421 29.344 29.762 0.005 0.000 1.407 17 H HN 0.105 nan 8.280 nan 0.000 0.517 18 F N 3.356 123.510 119.950 0.340 0.000 2.427 18 F HA 0.155 4.682 4.527 0.000 0.000 0.346 18 F C 0.438 176.385 175.800 0.245 0.000 1.120 18 F CA -2.155 56.065 58.000 0.365 0.000 1.033 18 F CB 0.766 39.985 39.000 0.365 0.000 1.126 18 F HN 0.119 nan 8.300 nan 0.000 0.462 19 D N 2.847 123.473 120.400 0.377 0.000 2.414 19 D HA -0.014 4.626 4.640 0.000 0.000 0.242 19 D C 0.929 177.364 176.300 0.224 0.000 1.129 19 D CA -0.224 53.907 54.000 0.217 0.000 0.885 19 D CB 1.401 42.273 40.800 0.121 0.000 1.198 19 D HN 0.677 nan 8.370 nan 0.000 0.437 20 K N 1.778 122.281 120.400 0.171 0.000 2.063 20 K HA -0.300 4.020 4.320 0.000 0.000 0.208 20 K C 1.928 178.602 176.600 0.124 0.000 1.048 20 K CA 1.332 57.723 56.287 0.175 0.000 0.928 20 K CB -0.054 32.528 32.500 0.136 0.000 0.713 20 K HN 0.563 nan 8.250 nan 0.000 0.442 21 Q N -0.023 119.826 119.800 0.082 0.000 2.061 21 Q HA -0.148 4.193 4.340 0.000 0.000 0.204 21 Q C 1.726 177.764 176.000 0.063 0.000 0.984 21 Q CA 2.276 58.102 55.803 0.039 0.000 0.846 21 Q CB -0.058 28.698 28.738 0.030 0.000 0.902 21 Q HN 0.396 nan 8.270 nan 0.000 0.421 22 T N 0.943 115.572 114.554 0.124 0.000 2.708 22 T HA -0.142 4.208 4.350 0.000 0.000 0.266 22 T C 1.826 176.696 174.700 0.283 0.000 1.037 22 T CA 1.371 63.576 62.100 0.176 0.000 1.146 22 T CB -0.103 68.869 68.868 0.174 0.000 0.865 22 T HN 0.262 nan 8.240 nan 0.000 0.435 23 M N 1.168 120.962 119.600 0.323 0.000 2.082 23 M HA -0.133 4.347 4.480 0.000 0.000 0.258 23 M C 2.280 178.716 176.300 0.227 0.000 1.069 23 M CA 1.576 57.122 55.300 0.409 0.000 1.102 23 M CB -1.136 31.741 32.600 0.462 0.000 1.336 23 M HN 0.397 nan 8.290 nan 0.000 0.404 24 E N 0.365 120.500 120.200 -0.109 0.000 2.047 24 E HA -0.150 4.200 4.350 0.000 0.000 0.191 24 E C 2.067 178.575 176.600 -0.153 0.000 0.987 24 E CA 1.055 57.109 56.400 -0.576 0.000 0.799 24 E CB 0.030 29.307 29.700 -0.704 0.000 0.752 24 E HN 0.486 nan 8.360 nan 0.000 0.449 25 I N 0.010 120.580 120.570 0.000 0.000 2.252 25 I HA -0.255 3.915 4.170 0.000 0.000 0.245 25 I C 2.552 178.820 176.117 0.251 0.000 1.102 25 I CA 1.287 62.626 61.300 0.064 0.000 1.385 25 I CB -0.535 37.507 38.000 0.071 0.000 1.064 25 I HN 0.300 nan 8.210 nan 0.000 0.414 26 H N -0.247 118.994 119.070 0.286 0.000 2.352 26 H HA -0.261 4.295 4.556 0.000 0.000 0.299 26 H C 2.441 178.108 175.328 0.565 0.000 1.097 26 H CA 1.860 58.186 56.048 0.465 0.000 1.311 26 H CB 0.125 30.255 29.762 0.615 0.000 1.377 26 H HN 0.387 nan 8.280 nan 0.000 0.504 27 H N -0.502 118.797 119.070 0.382 0.000 2.306 27 H HA -0.086 4.470 4.556 0.000 0.000 0.307 27 H C 2.268 177.691 175.328 0.159 0.000 1.061 27 H CA 1.778 57.954 56.048 0.214 0.000 1.359 27 H CB 0.008 29.678 29.762 -0.154 0.000 1.407 27 H HN 0.482 nan 8.280 nan 0.000 0.517 28 T N -1.301 113.196 114.554 -0.094 0.000 3.035 28 T HA 0.019 4.369 4.350 0.000 0.000 0.268 28 T C 1.558 176.167 174.700 -0.153 0.000 1.109 28 T CA 0.479 62.460 62.100 -0.198 0.000 1.119 28 T CB 0.230 69.032 68.868 -0.110 0.000 0.900 28 T HN 0.113 nan 8.240 nan 0.000 0.503 29 K N 0.129 120.460 120.400 -0.115 0.000 2.324 29 K HA 0.248 4.568 4.320 0.000 0.000 0.222 29 K C 2.353 178.777 176.600 -0.294 0.000 1.107 29 K CA 0.588 56.740 56.287 -0.224 0.000 0.873 29 K CB -0.756 31.561 32.500 -0.305 0.000 1.270 29 K HN 0.349 nan 8.250 nan 0.000 0.456 30 H N 0.492 119.459 119.070 -0.172 0.000 2.270 30 H HA -0.111 4.446 4.556 0.000 0.000 0.299 30 H C 2.202 177.304 175.328 -0.378 0.000 1.077 30 H CA 1.854 57.682 56.048 -0.366 0.000 1.294 30 H CB -0.265 29.284 29.762 -0.356 0.000 1.371 30 H HN 0.432 nan 8.280 nan 0.000 0.491 31 H N 0.333 119.397 119.070 -0.010 0.000 2.353 31 H HA -0.160 4.396 4.556 0.000 0.000 0.300 31 H C 2.548 177.896 175.328 0.033 0.000 1.090 31 H CA 1.196 57.317 56.048 0.122 0.000 1.327 31 H CB 0.423 30.434 29.762 0.415 0.000 1.383 31 H HN 0.184 nan 8.280 nan 0.000 0.508 32 Q N 0.294 120.094 119.800 -0.001 0.000 2.096 32 Q HA -0.133 4.207 4.340 0.000 0.000 0.204 32 Q C 2.217 178.165 176.000 -0.086 0.000 0.982 32 Q CA 2.485 58.222 55.803 -0.109 0.000 0.850 32 Q CB -0.510 28.132 28.738 -0.161 0.000 0.901 32 Q HN 0.347 nan 8.270 nan 0.000 0.422 33 T N 0.215 114.664 114.554 -0.176 0.000 2.788 33 T HA -0.103 4.247 4.350 0.000 0.000 0.268 33 T C 1.152 175.788 174.700 -0.107 0.000 1.044 33 T CA 1.335 63.311 62.100 -0.206 0.000 1.139 33 T CB -0.367 68.289 68.868 -0.352 0.000 0.867 33 T HN 0.245 nan 8.240 nan 0.000 0.454 34 F N 0.945 120.920 119.950 0.042 0.000 2.134 34 F HA -0.047 4.480 4.527 0.000 0.000 0.299 34 F C 2.480 178.324 175.800 0.073 0.000 1.097 34 F CA 0.062 58.106 58.000 0.073 0.000 1.264 34 F CB -1.262 37.799 39.000 0.102 0.000 1.001 34 F HN -0.023 nan 8.300 nan 0.000 0.479 35 V N 0.311 120.355 119.914 0.217 0.000 2.343 35 V HA -0.286 3.835 4.120 0.000 0.000 0.247 35 V C 2.208 178.342 176.094 0.066 0.000 1.051 35 V CA 1.901 64.227 62.300 0.042 0.000 1.036 35 V CB -0.620 31.140 31.823 -0.105 0.000 0.654 35 V HN 0.303 nan 8.190 nan 0.000 0.451 36 N N 0.744 119.465 118.700 0.036 0.000 2.084 36 N HA -0.131 4.609 4.740 0.000 0.000 0.190 36 N C 1.674 177.212 175.510 0.046 0.000 1.030 36 N CA 1.468 54.529 53.050 0.019 0.000 0.849 36 N CB -0.618 37.859 38.487 -0.015 0.000 1.012 36 N HN 0.449 nan 8.380 nan 0.000 0.423 37 N N 1.068 119.813 118.700 0.074 0.000 2.166 37 N HA -0.045 4.695 4.740 0.000 0.000 0.186 37 N C 1.633 177.211 175.510 0.113 0.000 1.019 37 N CA 1.074 54.179 53.050 0.091 0.000 0.856 37 N CB -0.385 38.173 38.487 0.119 0.000 0.993 37 N HN 0.236 nan 8.380 nan 0.000 0.426 38 A N 1.631 124.550 122.820 0.164 0.000 1.877 38 A HA -0.124 4.197 4.320 0.000 0.000 0.216 38 A C 2.076 179.724 177.584 0.107 0.000 1.186 38 A CA 1.304 53.458 52.037 0.196 0.000 0.620 38 A CB -0.507 18.707 19.000 0.358 0.000 0.822 38 A HN 0.213 nan 8.150 nan 0.000 0.443 39 N N 0.515 119.258 118.700 0.072 0.000 2.104 39 N HA -0.138 4.602 4.740 0.000 0.000 0.190 39 N C 1.901 177.406 175.510 -0.010 0.000 1.024 39 N CA 1.626 54.664 53.050 -0.020 0.000 0.853 39 N CB -0.622 37.855 38.487 -0.016 0.000 1.008 39 N HN 0.468 nan 8.380 nan 0.000 0.424 40 A N 0.843 123.673 122.820 0.016 0.000 1.908 40 A HA -0.023 4.297 4.320 0.000 0.000 0.218 40 A C 2.304 179.899 177.584 0.019 0.000 1.181 40 A CA 2.031 54.076 52.037 0.014 0.000 0.627 40 A CB -0.733 18.280 19.000 0.021 0.000 0.818 40 A HN 0.339 nan 8.150 nan 0.000 0.445 41 A N -0.865 121.975 122.820 0.033 0.000 2.016 41 A HA 0.193 4.513 4.320 0.000 0.000 0.217 41 A C 1.949 179.552 177.584 0.032 0.000 1.162 41 A CA 1.046 53.106 52.037 0.038 0.000 0.662 41 A CB -0.367 18.667 19.000 0.055 0.000 0.812 41 A HN 0.450 nan 8.150 nan 0.000 0.450 42 L N -0.693 120.536 121.223 0.010 0.000 2.558 42 L HA -0.013 4.327 4.340 0.000 0.000 0.225 42 L C 2.248 179.114 176.870 -0.006 0.000 1.128 42 L CA 0.710 55.549 54.840 -0.002 0.000 0.868 42 L CB -0.235 41.774 42.059 -0.084 0.000 1.006 42 L HN 0.593 nan 8.230 nan 0.000 0.454 43 E N 0.963 121.159 120.200 -0.007 0.000 2.130 43 E HA -0.260 4.090 4.350 0.000 0.000 0.196 43 E C 1.709 178.311 176.600 0.004 0.000 0.998 43 E CA 1.740 58.135 56.400 -0.008 0.000 0.806 43 E CB 0.141 29.839 29.700 -0.004 0.000 0.738 43 E HN 0.470 nan 8.360 nan 0.000 0.459 44 S N -0.412 115.299 115.700 0.019 0.000 2.614 44 S HA 0.206 4.676 4.470 0.000 0.000 0.230 44 S C 0.501 175.127 174.600 0.043 0.000 0.952 44 S CA -0.444 57.771 58.200 0.025 0.000 0.949 44 S CB 0.161 63.377 63.200 0.028 0.000 0.786 44 S HN 0.203 nan 8.310 nan 0.000 0.478 45 L N 0.963 122.220 121.223 0.056 0.000 2.594 45 L HA 0.391 4.731 4.340 0.000 0.000 0.245 45 L C -2.303 174.590 176.870 0.039 0.000 1.460 45 L CA -1.900 52.999 54.840 0.098 0.000 0.865 45 L CB 1.394 43.599 42.059 0.243 0.000 1.131 45 L HN -0.011 nan 8.230 nan 0.000 0.506 46 P HA -0.214 nan 4.420 nan 0.000 0.217 46 P C 0.979 178.225 177.300 -0.091 0.000 1.151 46 P CA 1.409 64.482 63.100 -0.046 0.000 0.849 46 P CB 0.421 32.092 31.700 -0.047 0.000 0.787 47 E N -1.026 119.061 120.200 -0.189 0.000 2.023 47 E HA -0.166 4.184 4.350 0.000 0.000 0.196 47 E C 1.629 178.039 176.600 -0.316 0.000 1.003 47 E CA 1.390 57.579 56.400 -0.352 0.000 0.809 47 E CB -1.267 28.030 29.700 -0.672 0.000 0.755 47 E HN 0.316 nan 8.360 nan 0.000 0.449 48 F N 0.458 120.409 119.950 0.002 0.000 2.710 48 F HA 0.241 4.768 4.527 0.000 0.000 0.298 48 F C 2.143 177.935 175.800 -0.013 0.000 1.137 48 F CA 0.434 58.440 58.000 0.010 0.000 1.444 48 F CB -0.668 38.344 39.000 0.020 0.000 1.111 48 F HN 0.016 nan 8.300 nan 0.000 0.580 49 A N 1.459 124.332 122.820 0.088 0.000 1.940 49 A HA -0.264 4.056 4.320 0.000 0.000 0.219 49 A C 1.796 179.351 177.584 -0.048 0.000 1.176 49 A CA 2.134 54.153 52.037 -0.031 0.000 0.631 49 A CB -1.040 17.930 19.000 -0.051 0.000 0.814 49 A HN 0.522 nan 8.150 nan 0.000 0.446 50 N N -0.869 117.838 118.700 0.010 0.000 2.270 50 N HA 0.228 4.968 4.740 0.000 0.000 0.198 50 N C 0.038 175.605 175.510 0.096 0.000 1.117 50 N CA -0.148 52.925 53.050 0.038 0.000 0.845 50 N CB -0.388 38.111 38.487 0.021 0.000 0.980 50 N HN 0.426 nan 8.380 nan 0.000 0.486 51 L N 0.565 121.869 121.223 0.136 0.000 2.417 51 L HA 0.363 4.703 4.340 0.000 0.000 0.268 51 L C -1.921 175.088 176.870 0.231 0.000 1.158 51 L CA -1.955 52.987 54.840 0.169 0.000 0.819 51 L CB 0.478 42.659 42.059 0.204 0.000 1.112 51 L HN -0.064 nan 8.230 nan 0.000 0.458 52 P HA -0.052 nan 4.420 nan 0.000 0.268 52 P C 0.662 178.069 177.300 0.179 0.000 1.205 52 P CA -0.103 63.104 63.100 0.179 0.000 0.771 52 P CB 0.892 32.656 31.700 0.106 0.000 0.858 53 V N 2.820 122.804 119.914 0.116 0.000 2.392 53 V HA -0.273 3.847 4.120 0.000 0.000 0.249 53 V C 1.563 177.634 176.094 -0.038 0.000 1.059 53 V CA 2.139 64.426 62.300 -0.021 0.000 1.051 53 V CB -0.869 30.703 31.823 -0.419 0.000 0.658 53 V HN 0.520 nan 8.190 nan 0.000 0.455 54 E N -0.129 120.038 120.200 -0.055 0.000 2.265 54 E HA -0.213 4.137 4.350 0.000 0.000 0.196 54 E C 2.075 178.671 176.600 -0.007 0.000 0.996 54 E CA 1.406 57.773 56.400 -0.055 0.000 0.832 54 E CB -0.140 29.540 29.700 -0.035 0.000 0.756 54 E HN 0.792 nan 8.360 nan 0.000 0.491 55 E N -0.236 119.985 120.200 0.035 0.000 2.140 55 E HA -0.048 4.302 4.350 0.000 0.000 0.191 55 E C 1.826 178.459 176.600 0.055 0.000 0.973 55 E CA 0.069 56.501 56.400 0.052 0.000 0.829 55 E CB 0.067 29.814 29.700 0.078 0.000 0.781 55 E HN 0.179 nan 8.360 nan 0.000 0.466 56 L N 1.874 123.146 121.223 0.082 0.000 2.042 56 L HA -0.154 4.186 4.340 0.000 0.000 0.210 56 L C 2.222 179.089 176.870 -0.005 0.000 1.076 56 L CA 1.643 56.525 54.840 0.069 0.000 0.749 56 L CB -0.415 41.733 42.059 0.148 0.000 0.893 56 L HN 0.362 nan 8.230 nan 0.000 0.432 57 I N -3.356 117.204 120.570 -0.017 0.000 3.176 57 I HA -0.067 4.103 4.170 0.000 0.000 0.275 57 I C 1.664 177.748 176.117 -0.056 0.000 1.298 57 I CA 1.224 62.492 61.300 -0.053 0.000 1.445 57 I CB -1.066 36.882 38.000 -0.087 0.000 1.075 57 I HN 0.404 nan 8.210 nan 0.000 0.482 58 T N -2.377 112.155 114.554 -0.035 0.000 3.086 58 T HA 0.242 4.592 4.350 0.000 0.000 0.250 58 T C 0.959 175.646 174.700 -0.021 0.000 1.074 58 T CA -0.170 61.913 62.100 -0.028 0.000 0.988 58 T CB -0.122 68.740 68.868 -0.010 0.000 0.988 58 T HN 0.439 nan 8.240 nan 0.000 0.530 59 K N 0.682 121.062 120.400 -0.032 0.000 2.934 59 K HA 0.439 4.759 4.320 0.000 0.000 0.210 59 K C 0.802 177.337 176.600 -0.108 0.000 1.122 59 K CA -0.167 56.096 56.287 -0.040 0.000 1.033 59 K CB 0.420 32.922 32.500 0.003 0.000 0.779 59 K HN 0.207 nan 8.250 nan 0.000 0.459 60 L N 0.619 121.786 121.223 -0.094 0.000 2.191 60 L HA -0.173 4.167 4.340 0.000 0.000 0.212 60 L C 1.225 178.037 176.870 -0.096 0.000 1.103 60 L CA 1.092 55.866 54.840 -0.110 0.000 0.769 60 L CB -0.119 41.897 42.059 -0.071 0.000 0.908 60 L HN 0.284 nan 8.230 nan 0.000 0.438 61 D N -0.178 120.186 120.400 -0.060 0.000 2.312 61 D HA -0.141 4.499 4.640 0.000 0.000 0.211 61 D C 1.925 178.207 176.300 -0.029 0.000 0.964 61 D CA 0.870 54.849 54.000 -0.035 0.000 0.877 61 D CB 0.056 40.847 40.800 -0.014 0.000 0.924 61 D HN 0.499 nan 8.370 nan 0.000 0.515 62 Q N -0.203 119.567 119.800 -0.049 0.000 2.403 62 Q HA 0.156 4.496 4.340 0.000 0.000 0.203 62 Q C 0.508 176.487 176.000 -0.036 0.000 0.932 62 Q CA 0.051 55.857 55.803 0.005 0.000 0.945 62 Q CB 0.755 29.546 28.738 0.089 0.000 1.045 62 Q HN 0.245 nan 8.270 nan 0.000 0.511 63 L N 2.644 123.769 121.223 -0.163 0.000 2.399 63 L HA 0.308 4.648 4.340 0.000 0.000 0.266 63 L C -1.905 174.945 176.870 -0.034 0.000 1.114 63 L CA -2.205 52.532 54.840 -0.171 0.000 0.804 63 L CB 0.146 42.056 42.059 -0.249 0.000 1.146 63 L HN -0.058 nan 8.230 nan 0.000 0.451 64 P HA 0.012 nan 4.420 nan 0.000 0.268 64 P C 0.194 177.500 177.300 0.011 0.000 1.205 64 P CA -0.180 62.937 63.100 0.029 0.000 0.771 64 P CB 1.088 32.818 31.700 0.050 0.000 0.858 65 A N 4.061 126.889 122.820 0.014 0.000 1.940 65 A HA -0.251 4.069 4.320 0.000 0.000 0.221 65 A C 1.667 179.259 177.584 0.013 0.000 1.190 65 A CA 2.313 54.357 52.037 0.011 0.000 0.647 65 A CB -1.261 17.747 19.000 0.014 0.000 0.821 65 A HN 0.707 nan 8.150 nan 0.000 0.457 66 D N -1.750 118.661 120.400 0.018 0.000 2.363 66 D HA -0.063 4.577 4.640 0.000 0.000 0.226 66 D C 1.085 177.398 176.300 0.022 0.000 1.020 66 D CA 0.742 54.754 54.000 0.020 0.000 0.892 66 D CB -0.049 40.765 40.800 0.023 0.000 0.900 66 D HN 0.375 nan 8.370 nan 0.000 0.531 67 K N 0.107 120.517 120.400 0.016 0.000 2.450 67 K HA 0.118 4.438 4.320 0.000 0.000 0.206 67 K C 1.729 178.330 176.600 0.001 0.000 1.148 67 K CA -0.237 56.059 56.287 0.015 0.000 1.014 67 K CB 0.758 33.267 32.500 0.015 0.000 0.966 67 K HN 0.043 nan 8.250 nan 0.000 0.566 68 K N 1.140 121.535 120.400 -0.007 0.000 2.020 68 K HA -0.115 4.205 4.320 0.000 0.000 0.212 68 K C 1.724 178.325 176.600 0.002 0.000 1.050 68 K CA 2.098 58.375 56.287 -0.017 0.000 0.929 68 K CB 0.095 32.586 32.500 -0.015 0.000 0.714 68 K HN -0.023 nan 8.250 nan 0.000 0.443 69 T N 0.376 114.941 114.554 0.019 0.000 2.737 69 T HA -0.119 4.231 4.350 0.000 0.000 0.265 69 T C 1.742 176.473 174.700 0.052 0.000 1.038 69 T CA 1.206 63.327 62.100 0.035 0.000 1.144 69 T CB -0.210 68.682 68.868 0.040 0.000 0.866 69 T HN 0.120 nan 8.240 nan 0.000 0.434 70 V N 1.214 121.160 119.914 0.054 0.000 2.392 70 V HA -0.104 4.016 4.120 0.000 0.000 0.249 70 V C 2.153 178.296 176.094 0.082 0.000 1.059 70 V CA 1.646 63.990 62.300 0.075 0.000 1.051 70 V CB -0.495 31.368 31.823 0.068 0.000 0.658 70 V HN 0.483 nan 8.190 nan 0.000 0.455 71 L N -0.258 121.000 121.223 0.058 0.000 2.179 71 L HA -0.029 4.312 4.340 0.000 0.000 0.208 71 L C 2.757 179.652 176.870 0.043 0.000 1.096 71 L CA 1.698 56.576 54.840 0.062 0.000 0.779 71 L CB -0.593 41.485 42.059 0.032 0.000 0.922 71 L HN 0.327 nan 8.230 nan 0.000 0.443 72 R N 0.433 120.947 120.500 0.024 0.000 2.083 72 R HA -0.180 4.160 4.340 0.000 0.000 0.237 72 R C 1.994 178.303 176.300 0.016 0.000 1.137 72 R CA 1.875 57.980 56.100 0.008 0.000 0.951 72 R CB -0.096 30.212 30.300 0.012 0.000 0.851 72 R HN 0.369 nan 8.270 nan 0.000 0.434 73 N N 0.506 119.238 118.700 0.055 0.000 2.135 73 N HA -0.099 4.641 4.740 0.000 0.000 0.186 73 N C 1.275 176.795 175.510 0.016 0.000 1.027 73 N CA 1.289 54.385 53.050 0.077 0.000 0.849 73 N CB -0.378 38.203 38.487 0.157 0.000 1.002 73 N HN 0.353 nan 8.380 nan 0.000 0.425 74 N N 0.685 119.441 118.700 0.093 0.000 2.305 74 N HA 0.065 4.805 4.740 0.000 0.000 0.179 74 N C 1.589 177.147 175.510 0.080 0.000 1.019 74 N CA 0.695 53.835 53.050 0.150 0.000 0.869 74 N CB -0.026 38.618 38.487 0.262 0.000 1.000 74 N HN 0.146 nan 8.380 nan 0.000 0.431 75 A N 1.020 123.895 122.820 0.092 0.000 1.969 75 A HA 0.068 4.388 4.320 0.000 0.000 0.218 75 A C 2.310 179.864 177.584 -0.051 0.000 1.169 75 A CA 1.695 53.787 52.037 0.091 0.000 0.635 75 A CB -0.996 18.083 19.000 0.132 0.000 0.810 75 A HN 0.333 nan 8.150 nan 0.000 0.445 76 G N -0.332 108.407 108.800 -0.101 0.000 2.418 76 G HA2 0.027 3.987 3.960 0.000 0.000 0.217 76 G HA3 0.027 3.987 3.960 0.000 0.000 0.217 76 G C 1.529 176.245 174.900 -0.307 0.000 1.158 76 G CA 1.199 46.188 45.100 -0.184 0.000 0.771 76 G HN 0.665 nan 8.290 nan 0.000 0.545 77 G N -0.087 108.424 108.800 -0.482 0.000 2.422 77 G HA2 -0.267 3.693 3.960 0.000 0.000 0.218 77 G HA3 -0.267 3.693 3.960 0.000 0.000 0.218 77 G C 1.636 176.298 174.900 -0.396 0.000 1.146 77 G CA 1.438 45.980 45.100 -0.931 0.000 0.769 77 G HN 0.550 nan 8.290 nan 0.000 0.547 78 H N 1.307 120.223 119.070 -0.258 0.000 2.326 78 H HA 0.171 4.727 4.556 0.000 0.000 0.301 78 H C 2.635 177.899 175.328 -0.107 0.000 1.081 78 H CA 1.744 57.777 56.048 -0.025 0.000 1.334 78 H CB -0.492 29.269 29.762 -0.002 0.000 1.385 78 H HN 0.256 nan 8.280 nan 0.000 0.504 79 A N 0.777 123.399 122.820 -0.330 0.000 1.877 79 A HA -0.205 4.115 4.320 0.000 0.000 0.216 79 A C 2.303 179.669 177.584 -0.363 0.000 1.186 79 A CA 1.701 53.507 52.037 -0.385 0.000 0.620 79 A CB -0.494 18.321 19.000 -0.307 0.000 0.822 79 A HN 0.548 nan 8.150 nan 0.000 0.443 80 N N -0.370 118.066 118.700 -0.439 0.000 2.084 80 N HA -0.150 4.590 4.740 0.000 0.000 0.190 80 N C 1.531 176.643 175.510 -0.663 0.000 1.030 80 N CA 1.883 54.516 53.050 -0.695 0.000 0.849 80 N CB -0.721 37.025 38.487 -1.237 0.000 1.012 80 N HN 0.718 nan 8.380 nan 0.000 0.423 81 H N -0.005 118.756 119.070 -0.515 0.000 2.423 81 H HA 0.152 4.708 4.556 0.000 0.000 0.297 81 H C 2.131 177.058 175.328 -0.669 0.000 1.075 81 H CA 1.252 56.912 56.048 -0.648 0.000 1.342 81 H CB -0.069 29.171 29.762 -0.870 0.000 1.395 81 H HN 0.105 nan 8.280 nan 0.000 0.530 82 S N 0.181 115.771 115.700 -0.184 0.000 2.368 82 S HA -0.129 4.341 4.470 0.000 0.000 0.225 82 S C 2.137 176.752 174.600 0.024 0.000 1.030 82 S CA 1.027 59.289 58.200 0.104 0.000 0.999 82 S CB -0.292 62.914 63.200 0.010 0.000 0.844 82 S HN 0.362 nan 8.310 nan 0.000 0.459 83 L N 0.065 121.242 121.223 -0.076 0.000 2.093 83 L HA -0.042 4.299 4.340 0.000 0.000 0.208 83 L C 2.147 179.064 176.870 0.079 0.000 1.085 83 L CA 1.273 56.111 54.840 -0.004 0.000 0.755 83 L CB -0.262 41.773 42.059 -0.040 0.000 0.904 83 L HN 0.252 nan 8.230 nan 0.000 0.435 84 F N 0.115 119.942 119.950 -0.204 0.000 2.102 84 F HA -0.209 4.318 4.527 0.000 0.000 0.298 84 F C 1.896 177.720 175.800 0.039 0.000 1.105 84 F CA 1.547 59.464 58.000 -0.138 0.000 1.239 84 F CB -0.793 38.013 39.000 -0.323 0.000 0.991 84 F HN 0.122 nan 8.300 nan 0.000 0.474 85 W N 0.682 122.082 121.300 0.167 0.000 2.338 85 W HA -0.196 4.464 4.660 0.000 0.000 0.304 85 W C 2.374 178.934 176.519 0.068 0.000 1.212 85 W CA 0.980 58.368 57.345 0.072 0.000 1.264 85 W CB -0.546 28.957 29.460 0.073 0.000 1.142 85 W HN -0.125 nan 8.180 nan 0.000 0.512 86 K N -0.193 120.370 120.400 0.272 0.000 2.365 86 K HA -0.010 4.310 4.320 0.000 0.000 0.199 86 K C 2.043 178.720 176.600 0.128 0.000 1.045 86 K CA 0.982 57.377 56.287 0.180 0.000 0.962 86 K CB -0.409 32.172 32.500 0.136 0.000 0.759 86 K HN 0.199 nan 8.250 nan 0.000 0.469 87 G N 0.731 109.587 108.800 0.092 0.000 3.088 87 G HA2 0.120 4.080 3.960 0.000 0.000 0.212 87 G HA3 0.120 4.080 3.960 0.000 0.000 0.212 87 G C 0.167 175.028 174.900 -0.066 0.000 1.173 87 G CA -0.130 44.987 45.100 0.028 0.000 0.779 87 G HN 0.001 nan 8.290 nan 0.000 0.540 88 L N -0.001 121.204 121.223 -0.031 0.000 2.346 88 L HA 0.724 5.064 4.340 0.000 0.000 0.276 88 L C -0.229 176.559 176.870 -0.136 0.000 1.006 88 L CA -0.891 53.865 54.840 -0.140 0.000 0.817 88 L CB 2.385 44.363 42.059 -0.135 0.000 1.272 88 L HN -0.025 nan 8.230 nan 0.000 0.421 89 K N 2.494 122.743 120.400 -0.251 0.000 2.688 89 K HA 0.259 4.579 4.320 0.000 0.000 0.270 89 K C -1.728 174.753 176.600 -0.199 0.000 1.013 89 K CA -0.769 55.390 56.287 -0.213 0.000 0.924 89 K CB 1.664 34.115 32.500 -0.082 0.000 1.378 89 K HN 0.484 nan 8.250 nan 0.000 0.402 90 K N 0.721 121.026 120.400 -0.158 0.000 2.098 90 K HA 0.434 4.754 4.320 0.000 0.000 0.257 90 K C 0.666 177.240 176.600 -0.043 0.000 0.999 90 K CA 0.414 56.645 56.287 -0.093 0.000 0.924 90 K CB 1.151 33.626 32.500 -0.043 0.000 1.028 90 K HN 0.856 nan 8.250 nan 0.000 0.466 91 G N 0.749 109.540 108.800 -0.014 0.000 2.159 91 G HA2 -0.284 3.676 3.960 0.000 0.000 0.256 91 G HA3 -0.284 3.676 3.960 0.000 0.000 0.256 91 G C 0.258 175.178 174.900 0.034 0.000 0.977 91 G CA 0.667 45.774 45.100 0.012 0.000 0.652 91 G HN 0.732 nan 8.290 nan 0.000 0.531 92 T N -1.482 113.105 114.554 0.055 0.000 2.881 92 T HA 0.762 5.112 4.350 0.000 0.000 0.278 92 T C 0.151 174.967 174.700 0.193 0.000 0.982 92 T CA 0.580 62.752 62.100 0.120 0.000 0.989 92 T CB 2.199 71.152 68.868 0.143 0.000 1.058 92 T HN 1.512 nan 8.240 nan 0.000 0.529 93 T N -0.035 114.617 114.554 0.163 0.000 2.916 93 T HA 0.526 4.876 4.350 0.000 0.000 0.298 93 T C -0.728 173.878 174.700 -0.158 0.000 1.031 93 T CA -1.021 61.096 62.100 0.030 0.000 0.993 93 T CB 1.316 70.165 68.868 -0.032 0.000 1.045 93 T HN 0.739 nan 8.240 nan 0.000 0.454 94 L N 3.797 124.651 121.223 -0.614 0.000 2.462 94 L HA 0.515 4.855 4.340 0.000 0.000 0.272 94 L C 0.193 176.810 176.870 -0.423 0.000 1.166 94 L CA 1.025 55.348 54.840 -0.862 0.000 0.880 94 L CB -0.287 40.906 42.059 -1.443 0.000 1.142 94 L HN 1.026 nan 8.230 nan 0.000 0.473 95 Q N 3.711 123.340 119.800 -0.285 0.000 2.869 95 Q HA 0.648 4.988 4.340 0.000 0.000 0.322 95 Q C 0.032 175.960 176.000 -0.119 0.000 0.832 95 Q CA -0.676 55.022 55.803 -0.176 0.000 0.791 95 Q CB 0.381 29.052 28.738 -0.111 0.000 1.412 95 Q HN 1.056 nan 8.270 nan 0.000 0.483 96 G N 0.859 109.614 108.800 -0.076 0.000 2.569 96 G HA2 -0.298 3.662 3.960 0.000 0.000 0.259 96 G HA3 -0.298 3.662 3.960 0.000 0.000 0.259 96 G C 0.047 174.926 174.900 -0.035 0.000 1.263 96 G CA 0.504 45.584 45.100 -0.034 0.000 0.928 96 G HN 0.769 nan 8.290 nan 0.000 0.572 97 D N -0.383 120.033 120.400 0.027 0.000 2.144 97 D HA -0.073 4.567 4.640 0.000 0.000 0.199 97 D C 2.573 178.840 176.300 -0.055 0.000 0.984 97 D CA 1.486 55.530 54.000 0.072 0.000 0.834 97 D CB -0.090 40.848 40.800 0.229 0.000 0.955 97 D HN 0.293 nan 8.370 nan 0.000 0.465 98 L N 1.547 122.668 121.223 -0.170 0.000 2.017 98 L HA -0.140 4.200 4.340 0.000 0.000 0.208 98 L C 2.129 178.754 176.870 -0.410 0.000 1.073 98 L CA 1.792 56.323 54.840 -0.515 0.000 0.745 98 L CB -0.501 41.362 42.059 -0.327 0.000 0.894 98 L HN -0.163 nan 8.230 nan 0.000 0.432 99 K N -0.809 119.411 120.400 -0.300 0.000 2.097 99 K HA -0.162 4.158 4.320 0.000 0.000 0.206 99 K C 1.940 178.413 176.600 -0.212 0.000 1.049 99 K CA 1.287 57.395 56.287 -0.298 0.000 0.933 99 K CB -0.181 32.159 32.500 -0.266 0.000 0.717 99 K HN 0.460 nan 8.250 nan 0.000 0.442 100 A N 0.980 123.706 122.820 -0.156 0.000 1.873 100 A HA -0.054 4.266 4.320 0.000 0.000 0.215 100 A C 2.320 179.847 177.584 -0.095 0.000 1.186 100 A CA 1.689 53.669 52.037 -0.096 0.000 0.616 100 A CB -0.765 18.206 19.000 -0.047 0.000 0.823 100 A HN 0.458 nan 8.150 nan 0.000 0.442 101 A N -0.178 122.558 122.820 -0.139 0.000 1.933 101 A HA -0.065 4.255 4.320 0.000 0.000 0.218 101 A C 2.117 179.627 177.584 -0.124 0.000 1.175 101 A CA 1.481 53.444 52.037 -0.123 0.000 0.628 101 A CB -0.569 18.294 19.000 -0.229 0.000 0.814 101 A HN 0.500 nan 8.150 nan 0.000 0.444 102 I N -0.478 119.989 120.570 -0.170 0.000 2.202 102 I HA -0.246 3.924 4.170 0.000 0.000 0.242 102 I C 2.446 178.607 176.117 0.073 0.000 1.091 102 I CA 1.592 62.863 61.300 -0.047 0.000 1.368 102 I CB -0.408 37.415 38.000 -0.296 0.000 1.058 102 I HN 0.432 nan 8.210 nan 0.000 0.410 103 E N 0.252 120.439 120.200 -0.021 0.000 2.150 103 E HA -0.239 4.111 4.350 0.000 0.000 0.193 103 E C 2.231 178.836 176.600 0.009 0.000 0.985 103 E CA 0.690 57.094 56.400 0.008 0.000 0.814 103 E CB -0.118 29.561 29.700 -0.036 0.000 0.752 103 E HN 0.366 nan 8.360 nan 0.000 0.466 104 R N 0.980 121.466 120.500 -0.024 0.000 2.066 104 R HA -0.133 4.207 4.340 0.000 0.000 0.232 104 R C 1.174 177.431 176.300 -0.072 0.000 1.131 104 R CA 1.606 57.684 56.100 -0.036 0.000 0.955 104 R CB 0.144 30.423 30.300 -0.034 0.000 0.851 104 R HN 0.087 nan 8.270 nan 0.000 0.432 105 D N -1.021 119.293 120.400 -0.145 0.000 2.333 105 D HA -0.037 4.603 4.640 0.000 0.000 0.208 105 D C 0.717 176.713 176.300 -0.506 0.000 0.984 105 D CA 0.769 54.560 54.000 -0.349 0.000 0.873 105 D CB 0.292 40.788 40.800 -0.507 0.000 0.935 105 D HN 0.243 nan 8.370 nan 0.000 0.521 106 F N -0.725 119.248 119.950 0.039 0.000 2.767 106 F HA 0.300 4.827 4.527 0.000 0.000 0.323 106 F C 1.937 177.768 175.800 0.051 0.000 1.091 106 F CA 0.176 58.222 58.000 0.077 0.000 1.192 106 F CB 1.052 40.142 39.000 0.149 0.000 1.056 106 F HN 0.018 nan 8.300 nan 0.000 0.571 107 G N 0.530 109.420 108.800 0.150 0.000 2.420 107 G HA2 -0.229 3.731 3.960 0.000 0.000 0.221 107 G HA3 -0.229 3.731 3.960 0.000 0.000 0.221 107 G C 0.323 175.266 174.900 0.073 0.000 1.117 107 G CA 0.233 45.387 45.100 0.090 0.000 0.657 107 G HN 0.817 nan 8.290 nan 0.000 0.512 108 S N -1.981 113.783 115.700 0.106 0.000 2.615 108 S HA 0.614 5.084 4.470 0.000 0.000 0.268 108 S C 0.622 175.257 174.600 0.058 0.000 1.146 108 S CA 0.329 58.557 58.200 0.046 0.000 0.818 108 S CB 1.469 64.678 63.200 0.015 0.000 1.111 108 S HN 1.052 nan 8.310 nan 0.000 0.465 109 V N 1.366 121.269 119.914 -0.018 0.000 2.407 109 V HA -0.134 3.986 4.120 0.000 0.000 0.248 109 V C 2.060 178.132 176.094 -0.037 0.000 1.055 109 V CA 2.281 64.560 62.300 -0.035 0.000 1.049 109 V CB -0.858 30.874 31.823 -0.152 0.000 0.662 109 V HN 0.896 nan 8.190 nan 0.000 0.455 110 D N 0.138 120.494 120.400 -0.073 0.000 2.144 110 D HA -0.137 4.503 4.640 0.000 0.000 0.199 110 D C 2.023 178.280 176.300 -0.071 0.000 0.984 110 D CA 1.080 55.017 54.000 -0.106 0.000 0.834 110 D CB -0.285 40.466 40.800 -0.080 0.000 0.955 110 D HN 0.421 nan 8.370 nan 0.000 0.465 111 N N 0.603 119.307 118.700 0.006 0.000 2.120 111 N HA -0.146 4.594 4.740 0.000 0.000 0.188 111 N C 1.798 177.311 175.510 0.005 0.000 1.024 111 N CA 0.428 53.506 53.050 0.047 0.000 0.852 111 N CB -0.555 38.013 38.487 0.134 0.000 1.003 111 N HN 0.209 nan 8.380 nan 0.000 0.424 112 F N 2.532 122.371 119.950 -0.185 0.000 2.069 112 F HA -0.129 4.398 4.527 0.000 0.000 0.298 112 F C 2.116 177.764 175.800 -0.253 0.000 1.113 112 F CA 1.493 59.191 58.000 -0.502 0.000 1.214 112 F CB -0.354 38.321 39.000 -0.542 0.000 0.978 112 F HN -0.142 nan 8.300 nan 0.000 0.474 113 K N 0.328 120.339 120.400 -0.649 0.000 2.063 113 K HA -0.182 4.138 4.320 0.000 0.000 0.208 113 K C 2.337 178.819 176.600 -0.198 0.000 1.048 113 K CA 1.436 57.330 56.287 -0.655 0.000 0.928 113 K CB -0.683 31.380 32.500 -0.728 0.000 0.713 113 K HN 0.411 nan 8.250 nan 0.000 0.442 114 A N 1.226 123.958 122.820 -0.147 0.000 1.902 114 A HA -0.205 4.115 4.320 0.000 0.000 0.217 114 A C 2.027 179.598 177.584 -0.021 0.000 1.181 114 A CA 1.669 53.682 52.037 -0.040 0.000 0.623 114 A CB -0.361 18.623 19.000 -0.026 0.000 0.818 114 A HN 0.210 nan 8.150 nan 0.000 0.443 115 E N -0.980 119.187 120.200 -0.056 0.000 2.072 115 E HA -0.115 4.235 4.350 0.000 0.000 0.191 115 E C 1.593 178.193 176.600 -0.000 0.000 0.985 115 E CA 1.078 57.475 56.400 -0.004 0.000 0.801 115 E CB -0.411 29.308 29.700 0.032 0.000 0.750 115 E HN 0.581 nan 8.360 nan 0.000 0.452 116 F N 1.335 121.148 119.950 -0.229 0.000 2.146 116 F HA -0.081 4.446 4.527 0.000 0.000 0.298 116 F C 1.965 177.727 175.800 -0.063 0.000 1.096 116 F CA 1.582 59.493 58.000 -0.148 0.000 1.275 116 F CB -0.017 38.835 39.000 -0.246 0.000 1.008 116 F HN 0.033 nan 8.300 nan 0.000 0.480 117 E N 0.056 120.328 120.200 0.119 0.000 2.110 117 E HA -0.271 4.079 4.350 0.000 0.000 0.193 117 E C 2.190 178.736 176.600 -0.089 0.000 0.988 117 E CA 1.320 57.736 56.400 0.026 0.000 0.804 117 E CB -0.225 29.560 29.700 0.142 0.000 0.745 117 E HN 0.373 nan 8.360 nan 0.000 0.458 118 K N 0.734 121.100 120.400 -0.057 0.000 2.026 118 K HA -0.156 4.165 4.320 0.000 0.000 0.208 118 K C 2.157 178.698 176.600 -0.098 0.000 1.048 118 K CA 1.206 57.459 56.287 -0.056 0.000 0.929 118 K CB -0.108 32.382 32.500 -0.018 0.000 0.713 118 K HN 0.073 nan 8.250 nan 0.000 0.439 119 A N 1.027 123.763 122.820 -0.140 0.000 1.877 119 A HA -0.112 4.208 4.320 0.000 0.000 0.216 119 A C 2.321 179.755 177.584 -0.251 0.000 1.186 119 A CA 1.950 53.887 52.037 -0.167 0.000 0.620 119 A CB -0.812 18.078 19.000 -0.183 0.000 0.822 119 A HN 0.494 nan 8.150 nan 0.000 0.443 120 A N -0.396 122.181 122.820 -0.405 0.000 1.930 120 A HA 0.222 4.542 4.320 0.000 0.000 0.217 120 A C 2.440 179.866 177.584 -0.264 0.000 1.175 120 A CA 1.941 53.722 52.037 -0.426 0.000 0.627 120 A CB -0.833 17.815 19.000 -0.586 0.000 0.815 120 A HN 1.024 nan 8.150 nan 0.000 0.443 121 A N 0.056 122.758 122.820 -0.197 0.000 1.970 121 A HA 0.030 4.350 4.320 0.000 0.000 0.216 121 A C 2.324 179.863 177.584 -0.074 0.000 1.170 121 A CA 1.819 53.777 52.037 -0.131 0.000 0.645 121 A CB -0.648 18.294 19.000 -0.097 0.000 0.816 121 A HN 0.933 nan 8.150 nan 0.000 0.447 122 S N -0.857 114.803 115.700 -0.065 0.000 2.558 122 S HA 0.089 4.559 4.470 0.000 0.000 0.217 122 S C 0.981 175.588 174.600 0.011 0.000 0.975 122 S CA 0.076 58.266 58.200 -0.016 0.000 0.912 122 S CB -0.280 62.908 63.200 -0.021 0.000 0.776 122 S HN 0.372 nan 8.310 nan 0.000 0.526 123 R N 1.880 122.359 120.500 -0.035 0.000 2.345 123 R HA 0.290 4.630 4.340 0.000 0.000 0.331 123 R C -1.006 175.301 176.300 0.012 0.000 1.067 123 R CA -1.285 54.801 56.100 -0.023 0.000 0.962 123 R CB -1.461 28.783 30.300 -0.093 0.000 0.987 123 R HN 0.290 nan 8.270 nan 0.000 0.451 124 F N 5.166 125.059 119.950 -0.096 0.000 2.438 124 F HA 0.486 5.013 4.527 0.000 0.000 0.356 124 F C 1.199 176.918 175.800 -0.135 0.000 1.099 124 F CA 1.323 59.263 58.000 -0.100 0.000 1.185 124 F CB 0.701 39.656 39.000 -0.076 0.000 1.115 124 F HN 0.888 nan 8.300 nan 0.000 0.526 125 G N 3.277 111.656 108.800 -0.702 0.000 2.527 125 G HA2 -0.167 3.793 3.960 0.000 0.000 0.227 125 G HA3 -0.167 3.793 3.960 0.000 0.000 0.227 125 G C -0.819 173.765 174.900 -0.526 0.000 1.291 125 G CA -0.457 44.283 45.100 -0.600 0.000 0.904 125 G HN 0.826 nan 8.290 nan 0.000 0.577 126 S N 0.498 115.807 115.700 -0.652 0.000 2.562 126 S HA 0.785 5.255 4.470 0.000 0.000 0.275 126 S C 0.733 174.966 174.600 -0.611 0.000 1.281 126 S CA 0.808 58.391 58.200 -1.028 0.000 1.045 126 S CB 1.178 63.173 63.200 -2.010 0.000 0.962 126 S HN 2.201 nan 8.310 nan 0.000 0.503 127 G N 0.738 109.288 108.800 -0.417 0.000 2.325 127 G HA2 0.480 4.440 3.960 0.000 0.000 0.295 127 G HA3 0.480 4.440 3.960 0.000 0.000 0.295 127 G C -2.595 172.271 174.900 -0.057 0.000 1.274 127 G CA -0.864 44.258 45.100 0.036 0.000 0.857 127 G HN 0.554 nan 8.290 nan 0.000 0.499 128 W N -0.416 120.806 121.300 -0.129 0.000 3.033 128 W HA 0.763 5.423 4.660 0.000 0.000 0.336 128 W C 0.005 176.182 176.519 -0.570 0.000 1.173 128 W CA -0.269 56.792 57.345 -0.472 0.000 1.185 128 W CB 2.491 31.516 29.460 -0.726 0.000 1.425 128 W HN 0.933 nan 8.180 nan 0.000 0.536 129 A N 1.629 124.118 122.820 -0.550 0.000 2.342 129 A HA 0.909 5.229 4.320 0.000 0.000 0.323 129 A C -1.923 175.414 177.584 -0.412 0.000 1.125 129 A CA -0.538 51.195 52.037 -0.507 0.000 0.785 129 A CB 0.541 19.030 19.000 -0.850 0.000 1.221 129 A HN 0.624 nan 8.150 nan 0.000 0.463 130 W N 0.914 122.316 121.300 0.170 0.000 2.962 130 W HA 0.606 5.267 4.660 0.000 0.000 0.341 130 W C -0.806 175.996 176.519 0.473 0.000 1.155 130 W CA -0.738 56.811 57.345 0.340 0.000 1.165 130 W CB 1.808 31.369 29.460 0.169 0.000 1.435 130 W HN 0.512 nan 8.180 nan 0.000 0.546 131 L N 4.128 125.790 121.223 0.731 0.000 2.294 131 L HA 0.764 5.104 4.340 0.000 0.000 0.283 131 L C -0.602 176.526 176.870 0.430 0.000 1.015 131 L CA -0.988 54.208 54.840 0.593 0.000 0.831 131 L CB 0.390 42.759 42.059 0.517 0.000 1.217 131 L HN 0.344 nan 8.230 nan 0.000 0.420 132 V N 2.973 123.107 119.914 0.366 0.000 3.019 132 V HA 0.680 4.800 4.120 0.000 0.000 0.317 132 V C -0.919 175.334 176.094 0.265 0.000 1.094 132 V CA -0.989 61.459 62.300 0.246 0.000 1.000 132 V CB 1.931 33.843 31.823 0.148 0.000 1.060 132 V HN 0.739 nan 8.190 nan 0.000 0.443 133 L N 2.594 123.979 121.223 0.270 0.000 2.277 133 L HA 0.565 4.905 4.340 0.000 0.000 0.284 133 L C -0.020 176.965 176.870 0.190 0.000 1.028 133 L CA -0.176 54.827 54.840 0.272 0.000 0.835 133 L CB 0.775 43.043 42.059 0.349 0.000 1.215 133 L HN 0.775 nan 8.230 nan 0.000 0.425 134 K N 4.979 125.463 120.400 0.140 0.000 2.296 134 K HA 0.565 4.885 4.320 0.000 0.000 0.257 134 K C 0.793 177.431 176.600 0.064 0.000 1.088 134 K CA 0.228 56.570 56.287 0.092 0.000 0.980 134 K CB 0.711 33.258 32.500 0.078 0.000 1.430 134 K HN 0.933 nan 8.250 nan 0.000 0.441 135 G N 3.196 112.024 108.800 0.047 0.000 3.377 135 G HA2 -0.378 3.582 3.960 0.000 0.000 0.304 135 G HA3 -0.378 3.582 3.960 0.000 0.000 0.304 135 G C 0.412 175.324 174.900 0.020 0.000 1.366 135 G CA 0.560 45.672 45.100 0.019 0.000 1.020 135 G HN 0.716 nan 8.290 nan 0.000 0.621 136 D N 0.803 121.221 120.400 0.030 0.000 2.520 136 D HA 0.215 4.855 4.640 0.000 0.000 0.223 136 D C 0.537 176.880 176.300 0.071 0.000 1.186 136 D CA 0.231 54.254 54.000 0.039 0.000 0.821 136 D CB 0.513 41.322 40.800 0.016 0.000 1.072 136 D HN 0.560 nan 8.370 nan 0.000 0.518 137 K N 0.796 121.234 120.400 0.064 0.000 2.259 137 K HA 0.524 4.844 4.320 0.000 0.000 0.252 137 K C -0.295 176.351 176.600 0.077 0.000 0.936 137 K CA -0.753 55.559 56.287 0.041 0.000 0.810 137 K CB 2.940 35.436 32.500 -0.007 0.000 1.143 137 K HN -0.067 nan 8.250 nan 0.000 0.427 138 L N 1.807 123.056 121.223 0.042 0.000 2.375 138 L HA 0.624 4.964 4.340 0.000 0.000 0.271 138 L C -0.126 176.812 176.870 0.113 0.000 1.107 138 L CA -0.406 54.514 54.840 0.133 0.000 0.806 138 L CB 1.416 43.580 42.059 0.174 0.000 1.146 138 L HN 0.770 nan 8.230 nan 0.000 0.447 139 A N 2.359 125.381 122.820 0.336 0.000 2.594 139 A HA 0.719 5.039 4.320 0.000 0.000 0.295 139 A C -1.377 176.532 177.584 0.543 0.000 1.071 139 A CA -0.468 51.819 52.037 0.417 0.000 0.685 139 A CB 1.791 20.930 19.000 0.232 0.000 1.285 139 A HN 0.308 nan 8.150 nan 0.000 0.405 140 V N 1.723 121.972 119.914 0.557 0.000 2.394 140 V HA 0.652 4.772 4.120 0.000 0.000 0.282 140 V C 0.081 176.366 176.094 0.318 0.000 1.031 140 V CA -0.047 62.537 62.300 0.473 0.000 0.881 140 V CB 1.020 33.094 31.823 0.419 0.000 0.982 140 V HN 1.420 nan 8.190 nan 0.000 0.451 141 V N 2.210 122.311 119.914 0.313 0.000 3.181 141 V HA 1.027 5.147 4.120 0.000 0.000 0.308 141 V C -0.492 175.772 176.094 0.283 0.000 1.214 141 V CA -0.543 61.906 62.300 0.248 0.000 1.053 141 V CB 2.264 34.223 31.823 0.226 0.000 1.069 141 V HN 0.932 nan 8.190 nan 0.000 0.441 142 S N 0.446 116.286 115.700 0.234 0.000 2.595 142 S HA 0.943 5.414 4.470 0.000 0.000 0.281 142 S C -0.428 174.337 174.600 0.276 0.000 1.117 142 S CA 0.013 58.354 58.200 0.235 0.000 0.873 142 S CB 1.937 65.166 63.200 0.049 0.000 1.108 142 S HN 2.118 nan 8.310 nan 0.000 0.477 143 T N -0.988 113.778 114.554 0.354 0.000 2.916 143 T HA 0.874 5.224 4.350 0.000 0.000 0.292 143 T C -0.094 174.757 174.700 0.251 0.000 1.064 143 T CA -0.731 61.550 62.100 0.302 0.000 1.011 143 T CB 1.232 70.329 68.868 0.382 0.000 1.152 143 T HN 1.364 nan 8.240 nan 0.000 0.510 144 A N 1.713 124.646 122.820 0.188 0.000 2.293 144 A HA 0.737 5.057 4.320 0.000 0.000 0.302 144 A C 0.870 178.596 177.584 0.237 0.000 1.119 144 A CA -0.583 51.538 52.037 0.139 0.000 0.823 144 A CB -0.358 18.686 19.000 0.074 0.000 1.097 144 A HN 1.035 nan 8.150 nan 0.000 0.491 145 N N -0.017 118.805 118.700 0.205 0.000 1.276 145 N HA -0.209 4.531 4.740 0.000 0.000 0.137 145 N C 0.151 176.173 175.510 0.853 0.000 0.642 145 N CA 1.843 55.185 53.050 0.488 0.000 0.986 145 N CB -0.629 38.057 38.487 0.332 0.000 1.277 145 N HN 0.741 nan 8.380 nan 0.000 0.495 146 Q N 1.965 122.080 119.800 0.525 0.000 2.175 146 Q HA 0.267 4.607 4.340 0.000 0.000 0.225 146 Q C -0.884 175.164 176.000 0.080 0.000 0.837 146 Q CA 0.031 55.991 55.803 0.262 0.000 1.032 146 Q CB -0.026 28.703 28.738 -0.015 0.000 1.137 146 Q HN 0.406 nan 8.270 nan 0.000 0.483 147 D N 0.842 121.331 120.400 0.148 0.000 2.362 147 D HA 0.146 4.786 4.640 0.000 0.000 0.242 147 D C -0.112 176.181 176.300 -0.011 0.000 1.132 147 D CA 0.328 54.358 54.000 0.050 0.000 0.907 147 D CB 1.193 42.040 40.800 0.079 0.000 1.195 147 D HN -0.086 nan 8.370 nan 0.000 0.429 148 S N 0.381 115.986 115.700 -0.158 0.000 2.548 148 S HA 0.431 4.901 4.470 0.000 0.000 0.286 148 S C -2.152 172.200 174.600 -0.413 0.000 1.098 148 S CA -1.605 56.350 58.200 -0.407 0.000 0.930 148 S CB 1.924 64.842 63.200 -0.469 0.000 1.070 148 S HN 0.081 nan 8.310 nan 0.000 0.480 149 P HA -0.038 nan 4.420 nan 0.000 0.225 149 P C 1.403 178.539 177.300 -0.273 0.000 1.148 149 P CA 0.744 63.608 63.100 -0.393 0.000 0.779 149 P CB -0.010 31.410 31.700 -0.467 0.000 0.780 150 L N -1.482 119.550 121.223 -0.320 0.000 2.362 150 L HA -0.027 4.313 4.340 0.000 0.000 0.219 150 L C 2.540 179.333 176.870 -0.128 0.000 1.134 150 L CA 1.034 55.760 54.840 -0.190 0.000 0.807 150 L CB -0.700 41.238 42.059 -0.202 0.000 0.927 150 L HN -0.030 nan 8.230 nan 0.000 0.447 151 M N -0.804 118.712 119.600 -0.141 0.000 2.562 151 M HA 0.138 4.618 4.480 0.000 0.000 0.257 151 M C 0.958 177.220 176.300 -0.063 0.000 1.099 151 M CA 0.583 55.828 55.300 -0.092 0.000 1.099 151 M CB -0.078 32.470 32.600 -0.087 0.000 1.427 151 M HN 0.304 nan 8.290 nan 0.000 0.489 152 G N 0.582 109.342 108.800 -0.066 0.000 2.662 152 G HA2 -0.152 3.808 3.960 0.000 0.000 0.686 152 G HA3 -0.152 3.808 3.960 0.000 0.000 0.686 152 G C -0.095 174.787 174.900 -0.031 0.000 1.271 152 G CA -0.571 44.505 45.100 -0.040 0.000 0.816 152 G HN 0.387 nan 8.290 nan 0.000 0.608 153 E N 0.261 120.452 120.200 -0.016 0.000 2.106 153 E HA -0.083 4.267 4.350 0.000 0.000 0.192 153 E C 2.941 179.540 176.600 -0.001 0.000 0.984 153 E CA 1.386 57.783 56.400 -0.005 0.000 0.806 153 E CB -0.107 29.596 29.700 0.004 0.000 0.750 153 E HN 0.862 nan 8.360 nan 0.000 0.458 154 A N 1.196 124.014 122.820 -0.002 0.000 1.940 154 A HA -0.195 4.125 4.320 0.000 0.000 0.219 154 A C 2.123 179.708 177.584 0.001 0.000 1.176 154 A CA 1.301 53.338 52.037 0.001 0.000 0.631 154 A CB -0.437 18.563 19.000 -0.001 0.000 0.814 154 A HN 0.140 nan 8.150 nan 0.000 0.446 155 I N -0.685 119.882 120.570 -0.005 0.000 2.512 155 I HA -0.100 4.070 4.170 0.000 0.000 0.247 155 I C 2.590 178.709 176.117 0.003 0.000 1.094 155 I CA 1.349 62.646 61.300 -0.004 0.000 1.427 155 I CB -0.098 37.893 38.000 -0.015 0.000 1.149 155 I HN 0.444 nan 8.210 nan 0.000 0.438 156 S N -0.049 115.648 115.700 -0.005 0.000 2.524 156 S HA 0.230 4.700 4.470 0.000 0.000 0.216 156 S C 1.655 176.269 174.600 0.024 0.000 0.987 156 S CA 0.445 58.650 58.200 0.008 0.000 0.909 156 S CB 0.674 63.861 63.200 -0.022 0.000 0.781 156 S HN 0.596 nan 8.310 nan 0.000 0.521 157 G N 0.525 109.334 108.800 0.017 0.000 2.179 157 G HA2 0.039 3.999 3.960 0.000 0.000 0.260 157 G HA3 0.039 3.999 3.960 0.000 0.000 0.260 157 G C 0.159 175.076 174.900 0.029 0.000 0.977 157 G CA -0.043 45.072 45.100 0.027 0.000 0.641 157 G HN 1.483 nan 8.290 nan 0.000 0.533 158 A N -1.199 121.629 122.820 0.013 0.000 2.593 158 A HA 1.072 5.392 4.320 0.000 0.000 0.290 158 A C -0.066 177.502 177.584 -0.028 0.000 1.126 158 A CA 0.608 52.651 52.037 0.010 0.000 0.695 158 A CB 1.430 20.447 19.000 0.027 0.000 1.290 158 A HN 2.038 nan 8.150 nan 0.000 0.414 159 S N -1.175 114.512 115.700 -0.022 0.000 2.625 159 S HA 0.961 5.431 4.470 0.000 0.000 0.271 159 S C -0.169 174.420 174.600 -0.018 0.000 1.161 159 S CA 0.014 58.193 58.200 -0.035 0.000 0.820 159 S CB 1.024 64.219 63.200 -0.009 0.000 1.137 159 S HN 2.868 nan 8.310 nan 0.000 0.470 160 G N -0.082 108.712 108.800 -0.009 0.000 2.392 160 G HA2 0.297 4.257 3.960 0.000 0.000 0.677 160 G HA3 0.297 4.257 3.960 0.000 0.000 0.677 160 G C -1.479 173.454 174.900 0.056 0.000 1.334 160 G CA -0.779 44.350 45.100 0.049 0.000 0.961 160 G HN 1.418 nan 8.290 nan 0.000 0.616 161 F N 2.405 122.340 119.950 -0.025 0.000 2.411 161 F HA 0.634 5.161 4.527 0.000 0.000 0.355 161 F C -1.876 173.924 175.800 0.001 0.000 1.117 161 F CA -2.535 55.445 58.000 -0.032 0.000 1.139 161 F CB 1.611 40.610 39.000 -0.001 0.000 1.120 161 F HN 0.228 nan 8.300 nan 0.000 0.493 162 P HA 0.038 nan 4.420 nan 0.000 0.266 162 P C 0.425 177.505 177.300 -0.367 0.000 1.215 162 P CA 0.167 63.016 63.100 -0.418 0.000 0.763 162 P CB 0.553 31.941 31.700 -0.520 0.000 0.806 163 I N 2.527 123.111 120.570 0.024 0.000 2.731 163 I HA 0.210 4.380 4.170 0.000 0.000 0.260 163 I C 1.037 177.250 176.117 0.160 0.000 1.138 163 I CA 1.386 62.768 61.300 0.136 0.000 1.461 163 I CB -0.360 37.795 38.000 0.258 0.000 1.128 163 I HN 0.383 nan 8.210 nan 0.000 0.438 164 M N 0.061 119.809 119.600 0.246 0.000 2.562 164 M HA 0.533 5.013 4.480 0.000 0.000 0.281 164 M C -1.838 174.702 176.300 0.401 0.000 1.195 164 M CA -0.286 55.169 55.300 0.259 0.000 0.888 164 M CB 2.054 34.740 32.600 0.143 0.000 1.731 164 M HN 0.051 nan 8.290 nan 0.000 0.493 165 G N 2.261 111.264 108.800 0.339 0.000 2.690 165 G HA2 0.669 4.629 3.960 0.000 0.000 0.293 165 G HA3 0.669 4.629 3.960 0.000 0.000 0.293 165 G C -2.698 172.246 174.900 0.073 0.000 1.399 165 G CA -0.639 44.532 45.100 0.118 0.000 0.890 165 G HN 0.751 nan 8.290 nan 0.000 0.485 166 L N 0.811 121.896 121.223 -0.231 0.000 2.356 166 L HA 0.616 4.956 4.340 0.000 0.000 0.277 166 L C -0.958 175.372 176.870 -0.901 0.000 0.996 166 L CA -0.836 53.648 54.840 -0.593 0.000 0.822 166 L CB 1.986 43.517 42.059 -0.881 0.000 1.256 166 L HN 0.468 nan 8.230 nan 0.000 0.413 167 D N 3.376 122.882 120.400 -1.490 0.000 2.339 167 D HA 0.188 4.828 4.640 0.000 0.000 0.256 167 D C 0.557 176.302 176.300 -0.926 0.000 1.214 167 D CA 0.045 52.802 54.000 -2.071 0.000 0.877 167 D CB 1.233 40.678 40.800 -2.258 0.000 1.111 167 D HN 0.406 nan 8.370 nan 0.000 0.478 168 V N 1.555 121.030 119.914 -0.731 0.000 3.121 168 V HA 0.380 4.500 4.120 0.000 0.000 0.344 168 V C 0.210 176.168 176.094 -0.227 0.000 1.390 168 V CA -1.024 61.099 62.300 -0.294 0.000 1.177 168 V CB -1.152 30.511 31.823 -0.266 0.000 1.163 168 V HN 0.265 nan 8.190 nan 0.000 0.484 169 W N 1.534 122.400 121.300 -0.723 0.000 2.158 169 W HA 0.353 5.013 4.660 0.000 0.000 0.339 169 W C 1.578 177.554 176.519 -0.905 0.000 1.294 169 W CA -0.068 56.818 57.345 -0.767 0.000 1.231 169 W CB 0.459 29.273 29.460 -1.076 0.000 1.143 169 W HN 0.248 nan 8.180 nan 0.000 0.571 170 E N 0.414 120.228 120.200 -0.642 0.000 2.204 170 E HA -0.276 4.075 4.350 0.000 0.000 0.195 170 E C 1.939 178.032 176.600 -0.846 0.000 0.990 170 E CA 1.543 57.370 56.400 -0.956 0.000 0.821 170 E CB -0.254 29.082 29.700 -0.606 0.000 0.750 170 E HN 0.637 nan 8.360 nan 0.000 0.477 171 H N -0.656 118.125 119.070 -0.483 0.000 2.518 171 H HA 0.111 4.667 4.556 0.000 0.000 0.289 171 H C 1.758 176.739 175.328 -0.579 0.000 1.051 171 H CA 0.815 56.586 56.048 -0.461 0.000 1.280 171 H CB 0.004 29.434 29.762 -0.554 0.000 1.380 171 H HN 0.111 nan 8.280 nan 0.000 0.566 172 A N 0.893 123.315 122.820 -0.664 0.000 2.167 172 A HA -0.041 4.279 4.320 0.000 0.000 0.214 172 A C 1.193 178.456 177.584 -0.535 0.000 1.151 172 A CA 0.758 52.476 52.037 -0.531 0.000 0.735 172 A CB -0.527 18.182 19.000 -0.486 0.000 0.802 172 A HN 0.761 nan 8.150 nan 0.000 0.467 173 Y N -7.327 112.629 120.300 -0.574 0.000 2.795 173 Y HA 0.388 4.938 4.550 0.000 0.000 0.274 173 Y C 1.109 176.949 175.900 -0.101 0.000 1.035 173 Y CA -0.958 56.833 58.100 -0.515 0.000 1.252 173 Y CB -0.540 37.131 38.460 -1.315 0.000 1.399 173 Y HN 0.005 nan 8.280 nan 0.000 0.579 174 Y N 1.478 121.561 120.300 -0.362 0.000 2.242 174 Y HA -0.050 4.500 4.550 0.000 0.000 0.291 174 Y C 2.021 177.904 175.900 -0.028 0.000 1.137 174 Y CA 1.896 59.898 58.100 -0.163 0.000 1.181 174 Y CB -0.044 38.260 38.460 -0.261 0.000 0.989 174 Y HN 0.232 nan 8.280 nan 0.000 0.527 175 L N -0.132 121.121 121.223 0.049 0.000 2.079 175 L HA -0.258 4.082 4.340 0.000 0.000 0.210 175 L C 2.447 179.281 176.870 -0.060 0.000 1.081 175 L CA 1.936 56.785 54.840 0.015 0.000 0.752 175 L CB -0.381 41.699 42.059 0.035 0.000 0.896 175 L HN 0.154 nan 8.230 nan 0.000 0.433 176 K N -0.442 119.919 120.400 -0.066 0.000 2.214 176 K HA 0.005 4.325 4.320 0.000 0.000 0.201 176 K C 1.688 178.056 176.600 -0.387 0.000 1.049 176 K CA 0.593 56.726 56.287 -0.258 0.000 0.978 176 K CB 0.212 32.478 32.500 -0.390 0.000 0.842 176 K HN 0.095 nan 8.250 nan 0.000 0.474 177 F N 1.543 121.457 119.950 -0.059 0.000 2.721 177 F HA 0.215 4.742 4.527 0.000 0.000 0.301 177 F C 0.772 176.458 175.800 -0.190 0.000 1.096 177 F CA -0.440 57.522 58.000 -0.063 0.000 1.308 177 F CB 0.175 39.178 39.000 0.005 0.000 1.086 177 F HN 0.020 nan 8.300 nan 0.000 0.587 178 Q N 0.841 120.458 119.800 -0.305 0.000 1.918 178 Q HA -0.363 3.977 4.340 0.000 0.000 0.390 178 Q C 1.558 177.260 176.000 -0.497 0.000 0.761 178 Q CA 2.064 57.261 55.803 -1.011 0.000 0.885 178 Q CB -1.324 27.057 28.738 -0.594 0.000 3.219 178 Q HN 0.453 nan 8.270 nan 0.000 0.778 179 N N 1.001 119.601 118.700 -0.167 0.000 2.494 179 N HA -0.097 4.643 4.740 0.000 0.000 0.182 179 N C -0.184 175.373 175.510 0.077 0.000 1.076 179 N CA 0.797 53.917 53.050 0.117 0.000 0.908 179 N CB -0.040 38.511 38.487 0.106 0.000 0.967 179 N HN 0.351 nan 8.380 nan 0.000 0.449 180 R N 1.577 122.103 120.500 0.042 0.000 4.164 180 R HA 0.152 4.492 4.340 0.000 0.000 0.195 180 R C 1.282 177.494 176.300 -0.145 0.000 1.712 180 R CA -0.229 55.877 56.100 0.009 0.000 1.457 180 R CB 0.038 30.391 30.300 0.089 0.000 1.387 180 R HN 0.258 nan 8.270 nan 0.000 0.785 181 R N 1.723 122.038 120.500 -0.309 0.000 2.105 181 R HA -0.113 4.227 4.340 0.000 0.000 0.239 181 R C -0.878 175.191 176.300 -0.385 0.000 1.135 181 R CA 1.369 57.069 56.100 -0.665 0.000 0.967 181 R CB -0.554 29.404 30.300 -0.570 0.000 0.861 181 R HN 0.237 nan 8.270 nan 0.000 0.442 182 P HA -0.129 nan 4.420 nan 0.000 0.216 182 P C 0.356 177.589 177.300 -0.112 0.000 1.150 182 P CA 1.380 64.401 63.100 -0.131 0.000 0.837 182 P CB -0.046 31.618 31.700 -0.059 0.000 0.786 183 D N -1.961 118.395 120.400 -0.075 0.000 2.144 183 D HA -0.181 4.460 4.640 0.000 0.000 0.200 183 D C 1.859 178.052 176.300 -0.178 0.000 0.978 183 D CA 1.078 55.092 54.000 0.024 0.000 0.833 183 D CB -0.928 40.031 40.800 0.265 0.000 0.961 183 D HN 0.211 nan 8.370 nan 0.000 0.470 184 Y N 1.648 121.467 120.300 -0.803 0.000 2.145 184 Y HA -0.146 4.404 4.550 0.000 0.000 0.286 184 Y C 2.133 177.746 175.900 -0.478 0.000 1.145 184 Y CA 1.142 58.519 58.100 -1.205 0.000 1.148 184 Y CB -0.521 37.115 38.460 -1.374 0.000 0.981 184 Y HN -0.109 nan 8.280 nan 0.000 0.507 185 I N 0.207 120.453 120.570 -0.539 0.000 2.226 185 I HA -0.315 3.855 4.170 0.000 0.000 0.245 185 I C 2.320 178.233 176.117 -0.339 0.000 1.100 185 I CA 1.327 62.325 61.300 -0.503 0.000 1.374 185 I CB -0.400 37.407 38.000 -0.322 0.000 1.057 185 I HN 0.131 nan 8.210 nan 0.000 0.413 186 K N 0.493 120.816 120.400 -0.127 0.000 2.057 186 K HA -0.200 4.121 4.320 0.000 0.000 0.207 186 K C 2.012 178.641 176.600 0.049 0.000 1.049 186 K CA 1.284 57.618 56.287 0.079 0.000 0.931 186 K CB -0.361 32.217 32.500 0.129 0.000 0.714 186 K HN 0.172 nan 8.250 nan 0.000 0.440 187 E N 0.529 120.745 120.200 0.027 0.000 2.204 187 E HA -0.143 4.208 4.350 0.000 0.000 0.195 187 E C 1.626 178.174 176.600 -0.086 0.000 0.990 187 E CA 0.525 56.984 56.400 0.099 0.000 0.821 187 E CB -0.326 29.599 29.700 0.376 0.000 0.750 187 E HN 0.211 nan 8.360 nan 0.000 0.477 188 F N -0.739 118.991 119.950 -0.367 0.000 2.161 188 F HA -0.172 4.355 4.527 0.000 0.000 0.300 188 F C 1.356 176.838 175.800 -0.531 0.000 1.089 188 F CA 1.451 59.129 58.000 -0.537 0.000 1.282 188 F CB -0.576 38.012 39.000 -0.686 0.000 1.010 188 F HN 0.119 nan 8.300 nan 0.000 0.485 189 W N 0.654 121.743 121.300 -0.351 0.000 2.421 189 W HA -0.186 4.474 4.660 0.000 0.000 0.270 189 W C 1.954 178.227 176.519 -0.410 0.000 1.233 189 W CA 0.618 57.727 57.345 -0.393 0.000 1.226 189 W CB -0.495 28.877 29.460 -0.146 0.000 1.121 189 W HN -0.025 nan 8.180 nan 0.000 0.579 190 N N 0.048 118.564 118.700 -0.307 0.000 2.463 190 N HA -0.067 4.673 4.740 0.000 0.000 0.181 190 N C 1.394 176.595 175.510 -0.514 0.000 1.078 190 N CA 1.515 54.276 53.050 -0.480 0.000 0.902 190 N CB 0.061 37.915 38.487 -1.055 0.000 0.970 190 N HN 0.241 nan 8.380 nan 0.000 0.451 191 V N -2.971 116.575 119.914 -0.613 0.000 3.346 191 V HA 0.299 4.419 4.120 0.000 0.000 0.309 191 V C 0.512 176.230 176.094 -0.627 0.000 1.457 191 V CA -0.359 61.598 62.300 -0.572 0.000 1.069 191 V CB -0.070 31.341 31.823 -0.687 0.000 0.944 191 V HN -0.262 nan 8.190 nan 0.000 0.449 192 V N 3.171 122.571 119.914 -0.856 0.000 2.529 192 V HA 0.168 4.288 4.120 0.000 0.000 0.292 192 V C 0.719 176.333 176.094 -0.800 0.000 1.028 192 V CA 0.346 62.031 62.300 -1.025 0.000 1.074 192 V CB 0.532 31.481 31.823 -1.456 0.000 0.958 192 V HN 0.609 nan 8.190 nan 0.000 0.481 193 N N 4.229 122.609 118.700 -0.532 0.000 2.555 193 N HA 0.099 4.839 4.740 0.000 0.000 0.244 193 N C 0.566 175.917 175.510 -0.265 0.000 1.114 193 N CA -0.110 52.762 53.050 -0.297 0.000 0.963 193 N CB 0.284 38.699 38.487 -0.120 0.000 1.276 193 N HN 0.722 nan 8.380 nan 0.000 0.510 194 W N 1.719 122.995 121.300 -0.041 0.000 2.425 194 W HA -0.069 4.591 4.660 0.000 0.000 0.277 194 W C 1.527 178.047 176.519 0.002 0.000 1.231 194 W CA -0.114 57.216 57.345 -0.025 0.000 1.248 194 W CB 0.344 29.777 29.460 -0.045 0.000 1.117 194 W HN 0.428 nan 8.180 nan 0.000 0.568 195 D N 0.242 120.760 120.400 0.196 0.000 2.097 195 D HA -0.202 4.438 4.640 0.000 0.000 0.195 195 D C 1.806 178.185 176.300 0.131 0.000 0.989 195 D CA 1.608 55.694 54.000 0.144 0.000 0.827 195 D CB -0.570 40.290 40.800 0.100 0.000 0.966 195 D HN 0.153 nan 8.370 nan 0.000 0.456 196 E N 1.098 121.358 120.200 0.100 0.000 2.077 196 E HA -0.082 4.268 4.350 0.000 0.000 0.193 196 E C 1.899 178.578 176.600 0.132 0.000 0.989 196 E CA 1.327 57.787 56.400 0.100 0.000 0.800 196 E CB -0.324 29.419 29.700 0.072 0.000 0.746 196 E HN 0.159 nan 8.360 nan 0.000 0.452 197 A N 0.793 123.692 122.820 0.133 0.000 1.902 197 A HA -0.075 4.246 4.320 0.000 0.000 0.217 197 A C 2.453 180.188 177.584 0.251 0.000 1.181 197 A CA 2.196 54.344 52.037 0.185 0.000 0.623 197 A CB -1.073 18.047 19.000 0.200 0.000 0.818 197 A HN 0.380 nan 8.150 nan 0.000 0.443 198 A N -0.157 122.809 122.820 0.243 0.000 1.902 198 A HA 0.151 4.471 4.320 0.000 0.000 0.217 198 A C 2.520 180.258 177.584 0.257 0.000 1.181 198 A CA 2.155 54.339 52.037 0.246 0.000 0.623 198 A CB -1.060 18.050 19.000 0.183 0.000 0.818 198 A HN 1.078 nan 8.150 nan 0.000 0.443 199 A N -0.045 122.892 122.820 0.196 0.000 1.883 199 A HA -0.201 4.119 4.320 0.000 0.000 0.217 199 A C 2.252 179.950 177.584 0.190 0.000 1.186 199 A CA 1.666 53.801 52.037 0.163 0.000 0.624 199 A CB -0.500 18.578 19.000 0.130 0.000 0.822 199 A HN 0.563 nan 8.150 nan 0.000 0.444 200 R N -2.127 118.516 120.500 0.238 0.000 2.092 200 R HA -0.082 4.258 4.340 0.000 0.000 0.231 200 R C 1.973 178.499 176.300 0.378 0.000 1.119 200 R CA 1.428 57.721 56.100 0.322 0.000 0.970 200 R CB -0.459 30.025 30.300 0.307 0.000 0.864 200 R HN 0.587 nan 8.270 nan 0.000 0.440 201 F N 1.487 121.556 119.950 0.199 0.000 2.186 201 F HA -0.089 4.438 4.527 0.000 0.000 0.299 201 F C 2.173 178.032 175.800 0.097 0.000 1.090 201 F CA 1.089 59.187 58.000 0.163 0.000 1.307 201 F CB -0.242 38.835 39.000 0.128 0.000 1.019 201 F HN -0.041 nan 8.300 nan 0.000 0.489 202 A N 0.207 123.053 122.820 0.043 0.000 1.897 202 A HA 0.056 4.376 4.320 0.000 0.000 0.215 202 A C 2.409 179.921 177.584 -0.120 0.000 1.181 202 A CA 1.476 53.465 52.037 -0.079 0.000 0.620 202 A CB -1.450 17.573 19.000 0.039 0.000 0.821 202 A HN 0.442 nan 8.150 nan 0.000 0.443 203 A N -1.254 121.537 122.820 -0.049 0.000 1.898 203 A HA -0.004 4.316 4.320 0.000 0.000 0.216 203 A C 1.475 178.925 177.584 -0.222 0.000 1.181 203 A CA 1.786 53.770 52.037 -0.089 0.000 0.620 203 A CB -0.356 18.637 19.000 -0.012 0.000 0.819 203 A HN 0.519 nan 8.150 nan 0.000 0.442 204 K N -2.061 118.168 120.400 -0.285 0.000 3.529 204 K HA -0.249 4.071 4.320 0.000 0.000 0.313 204 K C 0.030 176.056 176.600 -0.957 0.000 1.316 204 K CA 1.762 57.754 56.287 -0.491 0.000 0.988 204 K CB -1.461 30.829 32.500 -0.350 0.000 1.252 204 K HN 0.904 nan 8.250 nan 0.000 0.438 205 K N 0.000 119.830 120.400 -0.951 0.000 2.780 205 K HA 0.000 4.320 4.320 0.000 0.000 0.191 205 K CA 0.000 55.771 56.287 -0.860 0.000 0.838 205 K CB 0.000 32.254 32.500 -0.409 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543