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 1vew_1_B DATA FIRST_RESID 1 DATA SEQUENCE SYTLPSLPYA YDALEPHFDK QTMEIHHTKH HQTYVNNANA 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 0.000 174.526 174.600 -0.123 0.000 1.055 1 S CA 0.000 58.075 58.200 -0.208 0.000 1.107 1 S CB 0.000 63.140 63.200 -0.100 0.000 0.593 2 Y N 1.107 121.402 120.300 -0.009 0.000 2.301 2 Y HA 0.658 5.208 4.550 0.001 0.000 0.325 2 Y C 1.125 176.983 175.900 -0.070 0.000 1.203 2 Y CA -0.540 57.541 58.100 -0.032 0.000 1.255 2 Y CB 1.222 39.573 38.460 -0.181 0.000 1.232 2 Y HN 0.758 nan 8.280 nan 0.000 0.501 3 T N 3.951 118.598 114.554 0.155 0.000 2.823 3 T HA 0.338 4.688 4.350 0.000 0.000 0.279 3 T C -0.762 173.959 174.700 0.035 0.000 0.998 3 T CA -0.707 61.432 62.100 0.065 0.000 0.994 3 T CB 1.065 69.983 68.868 0.083 0.000 0.960 3 T HN 0.416 nan 8.240 nan 0.000 0.448 4 L N 6.614 127.810 121.223 -0.045 0.000 2.477 4 L HA 0.343 4.683 4.340 0.000 0.000 0.272 4 L C -2.004 174.895 176.870 0.048 0.000 1.157 4 L CA -1.228 53.549 54.840 -0.104 0.000 0.889 4 L CB -0.067 41.870 42.059 -0.204 0.000 1.158 4 L HN 0.362 nan 8.230 nan 0.000 0.473 5 P HA 0.221 nan 4.420 nan 0.000 0.275 5 P C -1.113 176.316 177.300 0.215 0.000 1.228 5 P CA -0.469 62.754 63.100 0.204 0.000 0.786 5 P CB 0.897 32.773 31.700 0.293 0.000 0.927 6 S N 1.950 117.701 115.700 0.085 0.000 2.610 6 S HA 0.358 4.828 4.470 0.000 0.000 0.273 6 S C 0.280 174.746 174.600 -0.222 0.000 1.274 6 S CA -0.804 57.382 58.200 -0.024 0.000 1.023 6 S CB 0.263 63.439 63.200 -0.040 0.000 0.962 6 S HN 0.229 nan 8.310 nan 0.000 0.523 7 L N 2.556 123.462 121.223 -0.528 0.000 2.439 7 L HA 0.345 4.686 4.340 0.000 0.000 0.269 7 L C -1.280 175.211 176.870 -0.632 0.000 1.179 7 L CA -1.564 52.807 54.840 -0.781 0.000 0.828 7 L CB -0.188 41.187 42.059 -1.140 0.000 1.106 7 L HN 0.591 nan 8.230 nan 0.000 0.467 8 P HA 0.092 nan 4.420 nan 0.000 0.256 8 P C -1.422 175.704 177.300 -0.290 0.000 1.384 8 P CA 0.376 63.242 63.100 -0.390 0.000 0.879 8 P CB -0.051 31.543 31.700 -0.178 0.000 1.403 9 Y N -3.428 116.778 120.300 -0.157 0.000 2.750 9 Y HA 0.690 5.240 4.550 0.001 0.000 0.335 9 Y C -0.496 175.266 175.900 -0.230 0.000 1.252 9 Y CA -2.323 55.693 58.100 -0.141 0.000 1.064 9 Y CB -0.073 38.330 38.460 -0.096 0.000 1.321 9 Y HN -0.104 nan 8.280 nan 0.000 0.451 10 A N -0.049 122.810 122.820 0.066 0.000 2.313 10 A HA 0.384 4.704 4.320 0.000 0.000 0.261 10 A C -0.192 177.399 177.584 0.013 0.000 1.090 10 A CA -0.313 51.692 52.037 -0.053 0.000 0.807 10 A CB -0.238 18.775 19.000 0.022 0.000 1.055 10 A HN 0.815 nan 8.150 nan 0.000 0.492 11 Y N 0.097 120.452 120.300 0.092 0.000 2.352 11 Y HA -0.121 4.428 4.550 -0.000 0.000 0.292 11 Y C 1.706 177.677 175.900 0.120 0.000 1.136 11 Y CA 1.841 60.002 58.100 0.102 0.000 1.227 11 Y CB -0.033 38.464 38.460 0.062 0.000 0.991 11 Y HN 0.742 nan 8.280 nan 0.000 0.545 12 D N -1.227 119.301 120.400 0.213 0.000 2.342 12 D HA 0.155 4.795 4.640 0.000 0.000 0.221 12 D C 1.623 177.977 176.300 0.090 0.000 1.101 12 D CA 0.579 54.666 54.000 0.145 0.000 0.837 12 D CB -0.343 40.522 40.800 0.108 0.000 0.938 12 D HN 0.180 nan 8.370 nan 0.000 0.508 13 A N 0.408 123.274 122.820 0.077 0.000 2.121 13 A HA 0.066 4.386 4.320 0.000 0.000 0.218 13 A C 1.960 179.497 177.584 -0.077 0.000 1.154 13 A CA 0.464 52.496 52.037 -0.009 0.000 0.679 13 A CB -0.443 18.544 19.000 -0.021 0.000 0.795 13 A HN 0.340 nan 8.150 nan 0.000 0.458 14 L N -0.095 121.104 121.223 -0.039 0.000 2.700 14 L HA 0.147 4.488 4.340 0.000 0.000 0.234 14 L C -0.008 176.902 176.870 0.067 0.000 1.156 14 L CA -0.332 54.487 54.840 -0.033 0.000 0.946 14 L CB -0.054 41.974 42.059 -0.051 0.000 1.216 14 L HN 0.230 nan 8.230 nan 0.000 0.493 15 E N 2.192 122.415 120.200 0.037 0.000 2.383 15 E HA 0.102 4.453 4.350 0.000 0.000 0.264 15 E C -1.710 174.791 176.600 -0.165 0.000 1.050 15 E CA -1.400 54.990 56.400 -0.017 0.000 0.896 15 E CB 0.965 30.669 29.700 0.006 0.000 0.982 15 E HN -0.034 nan 8.360 nan 0.000 0.424 16 P HA 0.107 nan 4.420 nan 0.000 0.259 16 P C 0.354 177.529 177.300 -0.210 0.000 1.530 16 P CA 0.238 63.200 63.100 -0.230 0.000 1.022 16 P CB 0.219 31.795 31.700 -0.206 0.000 1.514 17 H N -0.487 118.663 119.070 0.133 0.000 2.306 17 H HA 0.133 4.690 4.556 0.002 0.000 0.307 17 H C 0.322 175.981 175.328 0.552 0.000 1.061 17 H CA 0.720 56.911 56.048 0.239 0.000 1.359 17 H CB -0.421 29.364 29.762 0.039 0.000 1.407 17 H HN 0.108 nan 8.280 nan 0.000 0.517 18 F N 3.234 123.387 119.950 0.339 0.000 2.420 18 F HA 0.159 4.686 4.527 -0.001 0.000 0.342 18 F C 0.557 176.500 175.800 0.238 0.000 1.113 18 F CA -2.079 56.140 58.000 0.365 0.000 1.059 18 F CB 0.878 40.099 39.000 0.370 0.000 1.128 18 F HN 0.131 nan 8.300 nan 0.000 0.475 19 D N 2.615 123.233 120.400 0.363 0.000 2.341 19 D HA 0.044 4.684 4.640 0.000 0.000 0.245 19 D C 0.830 177.263 176.300 0.222 0.000 1.106 19 D CA -0.349 53.774 54.000 0.205 0.000 0.905 19 D CB 1.413 42.270 40.800 0.095 0.000 1.202 19 D HN 0.611 nan 8.370 nan 0.000 0.426 20 K N 1.023 121.523 120.400 0.166 0.000 2.063 20 K HA -0.269 4.051 4.320 0.000 0.000 0.208 20 K C 1.950 178.626 176.600 0.126 0.000 1.048 20 K CA 1.261 57.649 56.287 0.168 0.000 0.928 20 K CB -0.005 32.569 32.500 0.124 0.000 0.713 20 K HN 0.563 nan 8.250 nan 0.000 0.442 21 Q N -0.155 119.695 119.800 0.084 0.000 2.084 21 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 21 Q C 1.628 177.672 176.000 0.073 0.000 0.978 21 Q CA 2.095 57.925 55.803 0.046 0.000 0.844 21 Q CB 0.016 28.772 28.738 0.030 0.000 0.898 21 Q HN 0.334 nan 8.270 nan 0.000 0.426 22 T N 0.895 115.526 114.554 0.128 0.000 2.777 22 T HA -0.107 4.243 4.350 0.000 0.000 0.266 22 T C 1.795 176.671 174.700 0.294 0.000 1.040 22 T CA 1.195 63.404 62.100 0.181 0.000 1.141 22 T CB -0.055 68.915 68.868 0.169 0.000 0.868 22 T HN 0.262 nan 8.240 nan 0.000 0.444 23 M N 1.131 120.926 119.600 0.326 0.000 2.108 23 M HA -0.079 4.402 4.480 0.000 0.000 0.261 23 M C 2.277 178.733 176.300 0.260 0.000 1.066 23 M CA 1.481 57.026 55.300 0.409 0.000 1.107 23 M CB -1.044 31.834 32.600 0.464 0.000 1.356 23 M HN 0.374 nan 8.290 nan 0.000 0.406 24 E N 0.463 120.634 120.200 -0.049 0.000 2.047 24 E HA -0.126 4.224 4.350 0.000 0.000 0.191 24 E C 2.054 178.580 176.600 -0.124 0.000 0.987 24 E CA 0.931 57.036 56.400 -0.491 0.000 0.799 24 E CB 0.071 29.416 29.700 -0.592 0.000 0.752 24 E HN 0.461 nan 8.360 nan 0.000 0.449 25 I N -0.012 120.570 120.570 0.020 0.000 2.252 25 I HA -0.243 3.927 4.170 0.000 0.000 0.245 25 I C 2.521 178.788 176.117 0.251 0.000 1.102 25 I CA 1.196 62.541 61.300 0.076 0.000 1.385 25 I CB -0.465 37.586 38.000 0.085 0.000 1.064 25 I HN 0.296 nan 8.210 nan 0.000 0.414 26 H N -0.289 118.951 119.070 0.284 0.000 2.353 26 H HA -0.236 4.321 4.556 0.000 0.000 0.300 26 H C 2.417 178.071 175.328 0.543 0.000 1.090 26 H CA 1.700 58.021 56.048 0.456 0.000 1.327 26 H CB 0.162 30.296 29.762 0.620 0.000 1.383 26 H HN 0.385 nan 8.280 nan 0.000 0.508 27 H N -0.468 118.798 119.070 0.327 0.000 2.294 27 H HA -0.093 4.463 4.556 0.000 0.000 0.306 27 H C 2.309 177.728 175.328 0.150 0.000 1.065 27 H CA 1.784 57.937 56.048 0.175 0.000 1.343 27 H CB 0.058 29.748 29.762 -0.121 0.000 1.396 27 H HN 0.470 nan 8.280 nan 0.000 0.506 28 T N -1.260 113.261 114.554 -0.055 0.000 3.035 28 T HA 0.013 4.363 4.350 0.000 0.000 0.268 28 T C 1.546 176.156 174.700 -0.151 0.000 1.109 28 T CA 0.498 62.487 62.100 -0.183 0.000 1.119 28 T CB 0.219 69.011 68.868 -0.126 0.000 0.900 28 T HN 0.167 nan 8.240 nan 0.000 0.503 29 K N 0.140 120.470 120.400 -0.117 0.000 2.266 29 K HA 0.223 4.543 4.320 0.000 0.000 0.209 29 K C 2.344 178.762 176.600 -0.303 0.000 1.065 29 K CA 0.604 56.753 56.287 -0.230 0.000 0.946 29 K CB -0.650 31.665 32.500 -0.309 0.000 1.069 29 K HN 0.383 nan 8.250 nan 0.000 0.472 30 H N 0.676 119.644 119.070 -0.169 0.000 2.293 30 H HA -0.094 4.462 4.556 0.000 0.000 0.300 30 H C 2.188 177.284 175.328 -0.386 0.000 1.082 30 H CA 1.671 57.502 56.048 -0.362 0.000 1.308 30 H CB -0.226 29.306 29.762 -0.384 0.000 1.375 30 H HN 0.423 nan 8.280 nan 0.000 0.495 31 H N 0.336 119.373 119.070 -0.054 0.000 2.389 31 H HA -0.148 4.408 4.556 0.000 0.000 0.299 31 H C 2.485 177.812 175.328 -0.000 0.000 1.081 31 H CA 1.021 57.106 56.048 0.061 0.000 1.345 31 H CB 0.473 30.443 29.762 0.347 0.000 1.393 31 H HN 0.178 nan 8.280 nan 0.000 0.520 32 Q N 0.291 120.060 119.800 -0.052 0.000 2.096 32 Q HA -0.121 4.220 4.340 0.000 0.000 0.204 32 Q C 2.193 178.121 176.000 -0.120 0.000 0.982 32 Q CA 2.367 58.085 55.803 -0.142 0.000 0.850 32 Q CB -0.425 28.209 28.738 -0.173 0.000 0.901 32 Q HN 0.334 nan 8.270 nan 0.000 0.422 33 T N -0.122 114.318 114.554 -0.191 0.000 2.746 33 T HA -0.131 4.219 4.350 0.000 0.000 0.267 33 T C 1.109 175.739 174.700 -0.116 0.000 1.039 33 T CA 1.459 63.432 62.100 -0.212 0.000 1.142 33 T CB -0.396 68.266 68.868 -0.342 0.000 0.866 33 T HN 0.340 nan 8.240 nan 0.000 0.444 34 Y N 0.841 121.164 120.300 0.038 0.000 2.242 34 Y HA -0.023 4.527 4.550 0.000 0.000 0.291 34 Y C 2.522 178.469 175.900 0.078 0.000 1.137 34 Y CA -0.266 57.883 58.100 0.082 0.000 1.181 34 Y CB -1.122 37.416 38.460 0.130 0.000 0.989 34 Y HN 0.019 nan 8.280 nan 0.000 0.527 35 V N 0.429 120.442 119.914 0.165 0.000 2.307 35 V HA -0.281 3.839 4.120 0.000 0.000 0.245 35 V C 1.989 178.102 176.094 0.032 0.000 1.045 35 V CA 1.958 64.260 62.300 0.002 0.000 1.024 35 V CB -0.571 31.160 31.823 -0.153 0.000 0.651 35 V HN 0.401 nan 8.190 nan 0.000 0.449 36 N N 0.885 119.590 118.700 0.007 0.000 2.084 36 N HA -0.141 4.599 4.740 0.000 0.000 0.190 36 N C 1.649 177.176 175.510 0.028 0.000 1.030 36 N CA 1.538 54.587 53.050 -0.002 0.000 0.849 36 N CB -0.605 37.864 38.487 -0.031 0.000 1.012 36 N HN 0.449 nan 8.380 nan 0.000 0.423 37 N N 0.753 119.488 118.700 0.058 0.000 2.188 37 N HA -0.015 4.726 4.740 0.000 0.000 0.184 37 N C 1.558 177.126 175.510 0.097 0.000 1.018 37 N CA 0.987 54.083 53.050 0.078 0.000 0.858 37 N CB -0.334 38.216 38.487 0.105 0.000 0.989 37 N HN 0.241 nan 8.380 nan 0.000 0.426 38 A N 1.346 124.251 122.820 0.142 0.000 1.898 38 A HA -0.079 4.242 4.320 0.000 0.000 0.216 38 A C 2.050 179.690 177.584 0.093 0.000 1.181 38 A CA 1.142 53.283 52.037 0.174 0.000 0.620 38 A CB -0.378 18.814 19.000 0.319 0.000 0.819 38 A HN 0.182 nan 8.150 nan 0.000 0.442 39 N N 0.544 119.276 118.700 0.052 0.000 2.166 39 N HA -0.092 4.649 4.740 0.000 0.000 0.186 39 N C 1.858 177.354 175.510 -0.023 0.000 1.019 39 N CA 1.501 54.530 53.050 -0.036 0.000 0.856 39 N CB -0.534 37.931 38.487 -0.037 0.000 0.993 39 N HN 0.458 nan 8.380 nan 0.000 0.426 40 A N 0.705 123.527 122.820 0.003 0.000 1.933 40 A HA 0.041 4.362 4.320 0.000 0.000 0.218 40 A C 2.272 179.861 177.584 0.009 0.000 1.175 40 A CA 1.858 53.898 52.037 0.005 0.000 0.628 40 A CB -0.662 18.345 19.000 0.012 0.000 0.814 40 A HN 0.313 nan 8.150 nan 0.000 0.444 41 A N -0.834 121.998 122.820 0.020 0.000 2.016 41 A HA 0.205 4.526 4.320 0.000 0.000 0.217 41 A C 1.954 179.546 177.584 0.013 0.000 1.162 41 A CA 1.004 53.053 52.037 0.021 0.000 0.662 41 A CB -0.360 18.660 19.000 0.033 0.000 0.812 41 A HN 0.438 nan 8.150 nan 0.000 0.450 42 L N -0.693 120.530 121.223 -0.000 0.000 2.509 42 L HA -0.012 4.328 4.340 0.000 0.000 0.222 42 L C 2.286 179.152 176.870 -0.005 0.000 1.123 42 L CA 0.593 55.429 54.840 -0.007 0.000 0.856 42 L CB -0.198 41.820 42.059 -0.069 0.000 0.985 42 L HN 0.561 nan 8.230 nan 0.000 0.456 43 E N 0.780 120.974 120.200 -0.011 0.000 2.097 43 E HA -0.276 4.074 4.350 0.000 0.000 0.196 43 E C 2.018 178.622 176.600 0.007 0.000 1.000 43 E CA 1.895 58.290 56.400 -0.009 0.000 0.804 43 E CB 0.149 29.844 29.700 -0.008 0.000 0.740 43 E HN 0.520 nan 8.360 nan 0.000 0.454 44 S N -0.591 115.121 115.700 0.020 0.000 2.528 44 S HA 0.030 4.500 4.470 0.000 0.000 0.219 44 S C 0.660 175.293 174.600 0.055 0.000 0.985 44 S CA -0.138 58.080 58.200 0.031 0.000 0.914 44 S CB 0.317 63.536 63.200 0.031 0.000 0.776 44 S HN 0.082 nan 8.310 nan 0.000 0.526 45 L N 2.545 123.814 121.223 0.077 0.000 2.506 45 L HA 0.500 4.840 4.340 0.000 0.000 0.247 45 L C -2.170 174.770 176.870 0.117 0.000 1.141 45 L CA -2.101 52.829 54.840 0.150 0.000 0.973 45 L CB 1.238 43.456 42.059 0.266 0.000 1.319 45 L HN -0.009 nan 8.230 nan 0.000 0.455 46 P HA -0.074 nan 4.420 nan 0.000 0.223 46 P C 0.997 178.281 177.300 -0.025 0.000 1.151 46 P CA 0.817 63.921 63.100 0.007 0.000 0.787 46 P CB 0.582 32.277 31.700 -0.008 0.000 0.788 47 E N -0.888 119.266 120.200 -0.076 0.000 2.051 47 E HA -0.140 4.211 4.350 0.000 0.000 0.192 47 E C 1.450 177.867 176.600 -0.305 0.000 0.991 47 E CA 1.342 57.593 56.400 -0.250 0.000 0.799 47 E CB -0.863 28.576 29.700 -0.435 0.000 0.748 47 E HN 0.296 nan 8.360 nan 0.000 0.449 48 F N -0.076 119.879 119.950 0.008 0.000 2.473 48 F HA 0.225 4.752 4.527 0.000 0.000 0.294 48 F C 2.168 177.974 175.800 0.010 0.000 1.103 48 F CA 0.559 58.571 58.000 0.020 0.000 1.442 48 F CB -0.368 38.648 39.000 0.027 0.000 1.097 48 F HN -0.003 nan 8.300 nan 0.000 0.547 49 A N 0.291 123.191 122.820 0.134 0.000 2.070 49 A HA -0.152 4.168 4.320 0.000 0.000 0.220 49 A C 1.936 179.515 177.584 -0.009 0.000 1.159 49 A CA 1.559 53.600 52.037 0.007 0.000 0.656 49 A CB -0.619 18.356 19.000 -0.041 0.000 0.800 49 A HN 0.303 nan 8.150 nan 0.000 0.453 50 N N -0.048 118.664 118.700 0.021 0.000 2.409 50 N HA 0.051 4.792 4.740 0.000 0.000 0.179 50 N C 0.461 176.014 175.510 0.072 0.000 1.032 50 N CA 0.320 53.387 53.050 0.027 0.000 0.898 50 N CB -0.287 38.204 38.487 0.007 0.000 0.971 50 N HN 0.460 nan 8.380 nan 0.000 0.441 51 L N 1.909 123.196 121.223 0.107 0.000 2.439 51 L HA 0.204 4.544 4.340 0.000 0.000 0.269 51 L C -1.977 175.029 176.870 0.227 0.000 1.179 51 L CA -1.519 53.409 54.840 0.147 0.000 0.828 51 L CB -0.055 42.108 42.059 0.173 0.000 1.106 51 L HN -0.164 nan 8.230 nan 0.000 0.467 52 P HA 0.013 nan 4.420 nan 0.000 0.275 52 P C 0.669 178.082 177.300 0.188 0.000 1.228 52 P CA -0.321 62.901 63.100 0.203 0.000 0.786 52 P CB 1.107 32.877 31.700 0.116 0.000 0.927 53 V N 2.465 122.443 119.914 0.108 0.000 2.453 53 V HA -0.284 3.836 4.120 0.000 0.000 0.252 53 V C 1.611 177.688 176.094 -0.029 0.000 1.068 53 V CA 2.190 64.468 62.300 -0.037 0.000 1.070 53 V CB -0.822 30.754 31.823 -0.411 0.000 0.664 53 V HN 0.534 nan 8.190 nan 0.000 0.461 54 E N -0.228 119.951 120.200 -0.036 0.000 2.152 54 E HA -0.196 4.155 4.350 0.000 0.000 0.192 54 E C 2.127 178.735 176.600 0.014 0.000 0.983 54 E CA 1.354 57.735 56.400 -0.031 0.000 0.818 54 E CB -0.140 29.550 29.700 -0.016 0.000 0.758 54 E HN 0.793 nan 8.360 nan 0.000 0.467 55 E N 0.140 120.371 120.200 0.051 0.000 2.086 55 E HA -0.110 4.240 4.350 0.000 0.000 0.190 55 E C 1.893 178.546 176.600 0.089 0.000 0.975 55 E CA 0.265 56.706 56.400 0.068 0.000 0.813 55 E CB 0.041 29.790 29.700 0.082 0.000 0.768 55 E HN 0.171 nan 8.360 nan 0.000 0.457 56 L N 1.852 123.148 121.223 0.121 0.000 2.042 56 L HA -0.147 4.194 4.340 0.000 0.000 0.210 56 L C 2.261 179.178 176.870 0.078 0.000 1.076 56 L CA 1.726 56.654 54.840 0.147 0.000 0.749 56 L CB -0.507 41.679 42.059 0.211 0.000 0.893 56 L HN 0.425 nan 8.230 nan 0.000 0.432 57 I N -3.049 117.543 120.570 0.038 0.000 2.916 57 I HA -0.099 4.071 4.170 0.000 0.000 0.267 57 I C 1.703 177.814 176.117 -0.010 0.000 1.263 57 I CA 1.350 62.647 61.300 -0.005 0.000 1.471 57 I CB -1.084 36.888 38.000 -0.046 0.000 1.089 57 I HN 0.427 nan 8.210 nan 0.000 0.468 58 T N -2.287 112.273 114.554 0.010 0.000 3.144 58 T HA 0.248 4.598 4.350 0.000 0.000 0.249 58 T C 0.901 175.620 174.700 0.031 0.000 1.089 58 T CA -0.208 61.898 62.100 0.011 0.000 0.989 58 T CB -0.170 68.709 68.868 0.018 0.000 0.992 58 T HN 0.470 nan 8.240 nan 0.000 0.540 59 K N 0.613 121.041 120.400 0.047 0.000 2.826 59 K HA 0.422 4.742 4.320 0.000 0.000 0.206 59 K C 0.878 177.492 176.600 0.024 0.000 1.116 59 K CA -0.167 56.163 56.287 0.072 0.000 1.045 59 K CB 0.440 33.035 32.500 0.159 0.000 0.758 59 K HN 0.214 nan 8.250 nan 0.000 0.465 60 L N 0.612 121.828 121.223 -0.013 0.000 2.131 60 L HA -0.196 4.145 4.340 0.000 0.000 0.210 60 L C 1.323 178.162 176.870 -0.052 0.000 1.092 60 L CA 1.179 55.987 54.840 -0.053 0.000 0.759 60 L CB -0.198 41.840 42.059 -0.034 0.000 0.903 60 L HN 0.274 nan 8.230 nan 0.000 0.435 61 D N -0.170 120.222 120.400 -0.013 0.000 2.264 61 D HA -0.152 4.488 4.640 0.000 0.000 0.208 61 D C 2.087 178.396 176.300 0.016 0.000 0.966 61 D CA 0.949 54.950 54.000 0.001 0.000 0.864 61 D CB 0.016 40.825 40.800 0.015 0.000 0.933 61 D HN 0.479 nan 8.370 nan 0.000 0.499 62 Q N -0.217 119.606 119.800 0.039 0.000 2.432 62 Q HA 0.135 4.475 4.340 0.000 0.000 0.205 62 Q C 0.697 176.743 176.000 0.077 0.000 0.945 62 Q CA 0.054 55.929 55.803 0.119 0.000 0.924 62 Q CB 0.610 29.494 28.738 0.243 0.000 1.016 62 Q HN 0.256 nan 8.270 nan 0.000 0.503 63 L N 1.826 122.949 121.223 -0.167 0.000 2.466 63 L HA 0.249 4.589 4.340 0.000 0.000 0.257 63 L C -1.968 174.839 176.870 -0.105 0.000 1.189 63 L CA -2.092 52.548 54.840 -0.335 0.000 0.813 63 L CB -0.074 41.739 42.059 -0.411 0.000 1.118 63 L HN -0.085 nan 8.230 nan 0.000 0.471 64 P HA 0.091 nan 4.420 nan 0.000 0.278 64 P C -0.017 177.266 177.300 -0.028 0.000 1.238 64 P CA -0.292 62.799 63.100 -0.015 0.000 0.794 64 P CB 1.145 32.849 31.700 0.007 0.000 0.955 65 A N 3.442 126.257 122.820 -0.009 0.000 1.948 65 A HA -0.233 4.087 4.320 0.000 0.000 0.220 65 A C 1.617 179.197 177.584 -0.005 0.000 1.177 65 A CA 2.178 54.211 52.037 -0.006 0.000 0.636 65 A CB -1.126 17.876 19.000 0.003 0.000 0.815 65 A HN 0.669 nan 8.150 nan 0.000 0.449 66 D N -1.292 119.107 120.400 -0.002 0.000 2.347 66 D HA -0.079 4.561 4.640 0.000 0.000 0.215 66 D C 1.270 177.568 176.300 -0.002 0.000 0.976 66 D CA 0.795 54.796 54.000 0.002 0.000 0.884 66 D CB -0.154 40.651 40.800 0.007 0.000 0.915 66 D HN 0.301 nan 8.370 nan 0.000 0.526 67 K N 0.467 120.856 120.400 -0.018 0.000 2.354 67 K HA 0.080 4.400 4.320 0.000 0.000 0.194 67 K C 1.893 178.469 176.600 -0.040 0.000 1.045 67 K CA -0.060 56.209 56.287 -0.030 0.000 1.026 67 K CB 0.491 32.958 32.500 -0.056 0.000 0.866 67 K HN 0.155 nan 8.250 nan 0.000 0.530 68 K N 1.121 121.496 120.400 -0.043 0.000 2.009 68 K HA -0.122 4.198 4.320 0.000 0.000 0.210 68 K C 1.698 178.291 176.600 -0.012 0.000 1.049 68 K CA 1.912 58.174 56.287 -0.042 0.000 0.929 68 K CB 0.060 32.539 32.500 -0.035 0.000 0.714 68 K HN -0.062 nan 8.250 nan 0.000 0.440 69 T N 0.381 114.939 114.554 0.007 0.000 2.777 69 T HA -0.110 4.241 4.350 0.000 0.000 0.266 69 T C 1.701 176.428 174.700 0.044 0.000 1.040 69 T CA 1.193 63.310 62.100 0.028 0.000 1.141 69 T CB -0.096 68.792 68.868 0.033 0.000 0.868 69 T HN 0.127 nan 8.240 nan 0.000 0.444 70 V N 0.997 120.936 119.914 0.042 0.000 2.427 70 V HA -0.018 4.102 4.120 0.000 0.000 0.248 70 V C 2.121 178.257 176.094 0.069 0.000 1.051 70 V CA 1.463 63.800 62.300 0.061 0.000 1.048 70 V CB -0.398 31.457 31.823 0.053 0.000 0.666 70 V HN 0.468 nan 8.190 nan 0.000 0.456 71 L N -0.263 120.984 121.223 0.041 0.000 2.131 71 L HA -0.029 4.312 4.340 0.000 0.000 0.206 71 L C 2.722 179.619 176.870 0.044 0.000 1.087 71 L CA 1.644 56.513 54.840 0.047 0.000 0.767 71 L CB -0.575 41.486 42.059 0.004 0.000 0.917 71 L HN 0.309 nan 8.230 nan 0.000 0.441 72 R N 0.457 120.974 120.500 0.027 0.000 2.081 72 R HA -0.176 4.164 4.340 0.000 0.000 0.235 72 R C 1.982 178.303 176.300 0.036 0.000 1.131 72 R CA 1.873 57.987 56.100 0.022 0.000 0.960 72 R CB -0.077 30.236 30.300 0.023 0.000 0.856 72 R HN 0.360 nan 8.270 nan 0.000 0.436 73 N N 0.586 119.325 118.700 0.065 0.000 2.135 73 N HA -0.100 4.640 4.740 0.000 0.000 0.186 73 N C 1.302 176.839 175.510 0.045 0.000 1.027 73 N CA 1.390 54.492 53.050 0.087 0.000 0.849 73 N CB -0.423 38.152 38.487 0.146 0.000 1.002 73 N HN 0.354 nan 8.380 nan 0.000 0.425 74 N N 0.622 119.385 118.700 0.104 0.000 2.290 74 N HA 0.051 4.791 4.740 0.000 0.000 0.179 74 N C 1.503 177.094 175.510 0.135 0.000 1.016 74 N CA 0.765 53.911 53.050 0.161 0.000 0.871 74 N CB 0.004 38.633 38.487 0.236 0.000 0.987 74 N HN 0.164 nan 8.380 nan 0.000 0.431 75 A N 0.952 123.846 122.820 0.124 0.000 2.016 75 A HA 0.129 4.450 4.320 0.000 0.000 0.217 75 A C 2.298 179.890 177.584 0.013 0.000 1.162 75 A CA 1.436 53.550 52.037 0.127 0.000 0.662 75 A CB -0.835 18.260 19.000 0.158 0.000 0.812 75 A HN 0.324 nan 8.150 nan 0.000 0.450 76 G N -0.177 108.602 108.800 -0.034 0.000 2.418 76 G HA2 0.033 3.993 3.960 0.000 0.000 0.217 76 G HA3 0.033 3.993 3.960 0.000 0.000 0.217 76 G C 1.510 176.298 174.900 -0.187 0.000 1.158 76 G CA 1.173 46.208 45.100 -0.109 0.000 0.771 76 G HN 0.633 nan 8.290 nan 0.000 0.545 77 G N -0.113 108.526 108.800 -0.268 0.000 2.422 77 G HA2 -0.246 3.714 3.960 0.000 0.000 0.218 77 G HA3 -0.246 3.714 3.960 0.000 0.000 0.218 77 G C 1.626 176.481 174.900 -0.075 0.000 1.146 77 G CA 1.412 46.200 45.100 -0.520 0.000 0.769 77 G HN 0.555 nan 8.290 nan 0.000 0.547 78 H N 1.248 120.297 119.070 -0.035 0.000 2.326 78 H HA 0.191 4.747 4.556 0.000 0.000 0.301 78 H C 2.624 177.960 175.328 0.014 0.000 1.081 78 H CA 1.752 57.881 56.048 0.136 0.000 1.334 78 H CB -0.445 29.358 29.762 0.067 0.000 1.385 78 H HN 0.251 nan 8.280 nan 0.000 0.504 79 A N 0.650 123.312 122.820 -0.263 0.000 1.902 79 A HA -0.192 4.128 4.320 0.000 0.000 0.217 79 A C 2.264 179.651 177.584 -0.328 0.000 1.181 79 A CA 1.678 53.507 52.037 -0.346 0.000 0.623 79 A CB -0.443 18.397 19.000 -0.266 0.000 0.818 79 A HN 0.536 nan 8.150 nan 0.000 0.443 80 N N -0.406 118.057 118.700 -0.395 0.000 2.142 80 N HA -0.126 4.614 4.740 0.000 0.000 0.186 80 N C 1.503 176.614 175.510 -0.665 0.000 1.023 80 N CA 1.786 54.426 53.050 -0.684 0.000 0.852 80 N CB -0.672 37.078 38.487 -1.228 0.000 0.998 80 N HN 0.716 nan 8.380 nan 0.000 0.424 81 H N -0.161 118.609 119.070 -0.499 0.000 2.428 81 H HA 0.161 4.717 4.556 0.000 0.000 0.296 81 H C 2.073 176.971 175.328 -0.718 0.000 1.062 81 H CA 1.254 56.897 56.048 -0.674 0.000 1.350 81 H CB -0.003 29.205 29.762 -0.923 0.000 1.403 81 H HN 0.105 nan 8.280 nan 0.000 0.533 82 S N 0.178 115.744 115.700 -0.224 0.000 2.368 82 S HA -0.122 4.348 4.470 0.000 0.000 0.225 82 S C 2.137 176.733 174.600 -0.006 0.000 1.030 82 S CA 0.970 59.200 58.200 0.049 0.000 0.999 82 S CB -0.279 62.906 63.200 -0.025 0.000 0.844 82 S HN 0.323 nan 8.310 nan 0.000 0.459 83 L N 0.162 121.331 121.223 -0.090 0.000 2.056 83 L HA -0.040 4.300 4.340 0.000 0.000 0.207 83 L C 2.143 179.044 176.870 0.052 0.000 1.078 83 L CA 1.300 56.129 54.840 -0.019 0.000 0.749 83 L CB -0.296 41.739 42.059 -0.041 0.000 0.901 83 L HN 0.241 nan 8.230 nan 0.000 0.433 84 F N -0.082 119.732 119.950 -0.227 0.000 2.095 84 F HA -0.248 4.279 4.527 -0.000 0.000 0.298 84 F C 1.828 177.624 175.800 -0.007 0.000 1.104 84 F CA 1.725 59.618 58.000 -0.179 0.000 1.232 84 F CB -0.637 38.159 39.000 -0.340 0.000 0.987 84 F HN 0.143 nan 8.300 nan 0.000 0.475 85 W N 0.324 121.713 121.300 0.148 0.000 2.388 85 W HA -0.099 4.561 4.660 0.000 0.000 0.294 85 W C 2.321 178.890 176.519 0.084 0.000 1.212 85 W CA 0.589 57.978 57.345 0.074 0.000 1.271 85 W CB -0.486 29.004 29.460 0.051 0.000 1.126 85 W HN -0.147 nan 8.180 nan 0.000 0.535 86 K N 0.020 120.576 120.400 0.260 0.000 2.296 86 K HA -0.000 4.320 4.320 0.000 0.000 0.200 86 K C 2.132 178.799 176.600 0.113 0.000 1.048 86 K CA 1.043 57.435 56.287 0.174 0.000 0.966 86 K CB -0.433 32.143 32.500 0.126 0.000 0.754 86 K HN 0.180 nan 8.250 nan 0.000 0.466 87 G N 0.758 109.596 108.800 0.063 0.000 3.088 87 G HA2 0.102 4.063 3.960 0.000 0.000 0.212 87 G HA3 0.102 4.063 3.960 0.000 0.000 0.212 87 G C 0.158 174.989 174.900 -0.115 0.000 1.173 87 G CA -0.071 45.022 45.100 -0.012 0.000 0.779 87 G HN 0.004 nan 8.290 nan 0.000 0.540 88 L N -0.045 121.129 121.223 -0.082 0.000 2.346 88 L HA 0.704 5.044 4.340 0.000 0.000 0.276 88 L C -0.226 176.509 176.870 -0.224 0.000 1.006 88 L CA -0.847 53.864 54.840 -0.215 0.000 0.817 88 L CB 2.393 44.318 42.059 -0.224 0.000 1.272 88 L HN -0.065 nan 8.230 nan 0.000 0.421 89 K N 2.485 122.695 120.400 -0.318 0.000 2.600 89 K HA 0.303 4.623 4.320 0.000 0.000 0.262 89 K C -1.613 174.839 176.600 -0.247 0.000 0.935 89 K CA -0.796 55.330 56.287 -0.268 0.000 0.866 89 K CB 2.023 34.447 32.500 -0.126 0.000 1.354 89 K HN 0.457 nan 8.250 nan 0.000 0.419 90 K N 0.442 120.724 120.400 -0.197 0.000 2.126 90 K HA 0.376 4.696 4.320 0.000 0.000 0.257 90 K C 0.570 177.128 176.600 -0.070 0.000 1.007 90 K CA 0.682 56.893 56.287 -0.128 0.000 0.928 90 K CB 1.046 33.508 32.500 -0.063 0.000 1.013 90 K HN 0.840 nan 8.250 nan 0.000 0.473 91 G N 1.038 109.813 108.800 -0.041 0.000 2.153 91 G HA2 -0.276 3.684 3.960 0.000 0.000 0.252 91 G HA3 -0.276 3.684 3.960 0.000 0.000 0.252 91 G C 0.204 175.114 174.900 0.016 0.000 0.994 91 G CA 0.721 45.817 45.100 -0.006 0.000 0.698 91 G HN 0.711 nan 8.290 nan 0.000 0.521 92 T N -1.905 112.670 114.554 0.035 0.000 2.912 92 T HA 0.792 5.143 4.350 0.000 0.000 0.280 92 T C 0.190 174.991 174.700 0.168 0.000 0.989 92 T CA 0.496 62.655 62.100 0.099 0.000 0.995 92 T CB 2.260 71.201 68.868 0.122 0.000 1.077 92 T HN 1.490 nan 8.240 nan 0.000 0.531 93 T N -0.143 114.495 114.554 0.140 0.000 2.912 93 T HA 0.542 4.892 4.350 0.000 0.000 0.299 93 T C -0.766 173.855 174.700 -0.133 0.000 1.052 93 T CA -1.022 61.089 62.100 0.017 0.000 0.996 93 T CB 1.339 70.180 68.868 -0.045 0.000 1.070 93 T HN 0.751 nan 8.240 nan 0.000 0.465 94 L N 3.765 124.652 121.223 -0.561 0.000 2.367 94 L HA 0.564 4.904 4.340 0.000 0.000 0.275 94 L C 0.161 176.782 176.870 -0.414 0.000 1.129 94 L CA 0.823 55.179 54.840 -0.805 0.000 0.839 94 L CB -0.117 41.044 42.059 -1.496 0.000 1.133 94 L HN 1.023 nan 8.230 nan 0.000 0.453 95 Q N 3.718 123.350 119.800 -0.279 0.000 2.832 95 Q HA 0.642 4.983 4.340 0.000 0.000 0.329 95 Q C 0.174 176.097 176.000 -0.128 0.000 0.816 95 Q CA -0.654 55.043 55.803 -0.178 0.000 0.804 95 Q CB 0.345 29.018 28.738 -0.108 0.000 1.376 95 Q HN 1.015 nan 8.270 nan 0.000 0.503 96 G N 0.989 109.741 108.800 -0.080 0.000 2.566 96 G HA2 -0.335 3.625 3.960 0.000 0.000 0.280 96 G HA3 -0.335 3.625 3.960 0.000 0.000 0.280 96 G C 0.080 174.956 174.900 -0.040 0.000 1.225 96 G CA 0.723 45.801 45.100 -0.037 0.000 0.966 96 G HN 0.759 nan 8.290 nan 0.000 0.560 97 D N -0.247 120.167 120.400 0.023 0.000 2.178 97 D HA -0.023 4.617 4.640 0.000 0.000 0.201 97 D C 2.513 178.769 176.300 -0.073 0.000 0.980 97 D CA 1.370 55.417 54.000 0.077 0.000 0.842 97 D CB -0.132 40.815 40.800 0.245 0.000 0.948 97 D HN 0.301 nan 8.370 nan 0.000 0.472 98 L N 1.112 122.200 121.223 -0.226 0.000 2.072 98 L HA -0.064 4.276 4.340 0.000 0.000 0.205 98 L C 2.015 178.620 176.870 -0.442 0.000 1.079 98 L CA 1.671 56.152 54.840 -0.598 0.000 0.752 98 L CB -0.383 41.443 42.059 -0.388 0.000 0.906 98 L HN -0.172 nan 8.230 nan 0.000 0.436 99 K N -0.647 119.566 120.400 -0.312 0.000 2.097 99 K HA -0.129 4.191 4.320 0.000 0.000 0.205 99 K C 1.946 178.420 176.600 -0.211 0.000 1.050 99 K CA 1.220 57.327 56.287 -0.300 0.000 0.938 99 K CB -0.158 32.180 32.500 -0.270 0.000 0.718 99 K HN 0.429 nan 8.250 nan 0.000 0.442 100 A N 0.959 123.687 122.820 -0.154 0.000 1.898 100 A HA -0.045 4.275 4.320 0.000 0.000 0.216 100 A C 2.287 179.824 177.584 -0.078 0.000 1.181 100 A CA 1.672 53.656 52.037 -0.089 0.000 0.620 100 A CB -0.659 18.315 19.000 -0.043 0.000 0.819 100 A HN 0.461 nan 8.150 nan 0.000 0.442 101 A N -0.284 122.462 122.820 -0.123 0.000 1.930 101 A HA 0.008 4.328 4.320 0.000 0.000 0.217 101 A C 2.096 179.634 177.584 -0.076 0.000 1.175 101 A CA 1.327 53.310 52.037 -0.090 0.000 0.627 101 A CB -0.505 18.394 19.000 -0.168 0.000 0.815 101 A HN 0.480 nan 8.150 nan 0.000 0.443 102 I N -0.539 119.949 120.570 -0.138 0.000 2.252 102 I HA -0.229 3.941 4.170 0.000 0.000 0.245 102 I C 2.442 178.623 176.117 0.107 0.000 1.102 102 I CA 1.435 62.720 61.300 -0.025 0.000 1.385 102 I CB -0.310 37.498 38.000 -0.320 0.000 1.064 102 I HN 0.428 nan 8.210 nan 0.000 0.414 103 E N 0.229 120.425 120.200 -0.007 0.000 2.150 103 E HA -0.227 4.124 4.350 0.000 0.000 0.193 103 E C 2.251 178.865 176.600 0.024 0.000 0.985 103 E CA 0.655 57.063 56.400 0.015 0.000 0.814 103 E CB -0.047 29.633 29.700 -0.033 0.000 0.752 103 E HN 0.340 nan 8.360 nan 0.000 0.466 104 R N 0.899 121.399 120.500 0.001 0.000 2.062 104 R HA -0.136 4.204 4.340 0.000 0.000 0.229 104 R C 1.121 177.397 176.300 -0.040 0.000 1.128 104 R CA 1.648 57.741 56.100 -0.011 0.000 0.960 104 R CB 0.136 30.431 30.300 -0.009 0.000 0.855 104 R HN 0.056 nan 8.270 nan 0.000 0.432 105 D N -0.857 119.497 120.400 -0.076 0.000 2.249 105 D HA -0.046 4.594 4.640 0.000 0.000 0.205 105 D C 1.014 177.038 176.300 -0.460 0.000 0.962 105 D CA 0.944 54.774 54.000 -0.282 0.000 0.860 105 D CB 0.155 40.723 40.800 -0.387 0.000 0.955 105 D HN 0.256 nan 8.370 nan 0.000 0.505 106 F N -0.963 119.015 119.950 0.047 0.000 2.724 106 F HA 0.333 4.860 4.527 0.001 0.000 0.306 106 F C 1.981 177.814 175.800 0.055 0.000 1.100 106 F CA 0.282 58.332 58.000 0.084 0.000 1.255 106 F CB 1.019 40.118 39.000 0.166 0.000 1.072 106 F HN 0.045 nan 8.300 nan 0.000 0.589 107 G N 0.380 109.272 108.800 0.153 0.000 2.490 107 G HA2 -0.221 3.739 3.960 0.000 0.000 0.214 107 G HA3 -0.221 3.739 3.960 0.000 0.000 0.214 107 G C 0.330 175.274 174.900 0.073 0.000 1.151 107 G CA 0.147 45.302 45.100 0.090 0.000 0.684 107 G HN 0.750 nan 8.290 nan 0.000 0.518 108 S N -1.844 113.918 115.700 0.103 0.000 2.636 108 S HA 0.647 5.117 4.470 0.000 0.000 0.268 108 S C 0.679 175.313 174.600 0.056 0.000 1.159 108 S CA 0.377 58.602 58.200 0.042 0.000 0.815 108 S CB 1.455 64.662 63.200 0.011 0.000 1.130 108 S HN 1.037 nan 8.310 nan 0.000 0.471 109 V N 1.281 121.180 119.914 -0.024 0.000 2.427 109 V HA -0.097 4.023 4.120 0.000 0.000 0.248 109 V C 2.034 178.094 176.094 -0.057 0.000 1.051 109 V CA 2.202 64.471 62.300 -0.051 0.000 1.048 109 V CB -0.907 30.817 31.823 -0.165 0.000 0.666 109 V HN 0.885 nan 8.190 nan 0.000 0.456 110 D N 0.321 120.668 120.400 -0.088 0.000 2.144 110 D HA -0.131 4.510 4.640 0.000 0.000 0.199 110 D C 2.028 178.280 176.300 -0.079 0.000 0.984 110 D CA 1.059 54.989 54.000 -0.117 0.000 0.834 110 D CB -0.290 40.457 40.800 -0.088 0.000 0.955 110 D HN 0.382 nan 8.370 nan 0.000 0.465 111 N N 0.115 118.816 118.700 0.001 0.000 2.216 111 N HA -0.112 4.628 4.740 0.000 0.000 0.183 111 N C 1.637 177.168 175.510 0.036 0.000 1.017 111 N CA 0.268 53.350 53.050 0.054 0.000 0.861 111 N CB -0.498 38.072 38.487 0.137 0.000 0.986 111 N HN 0.222 nan 8.380 nan 0.000 0.428 112 F N 2.299 122.159 119.950 -0.150 0.000 2.102 112 F HA -0.058 4.469 4.527 0.001 0.000 0.298 112 F C 1.939 177.604 175.800 -0.226 0.000 1.105 112 F CA 1.409 59.131 58.000 -0.463 0.000 1.239 112 F CB -0.227 38.403 39.000 -0.618 0.000 0.991 112 F HN -0.147 nan 8.300 nan 0.000 0.474 113 K N 0.368 120.384 120.400 -0.640 0.000 2.103 113 K HA -0.145 4.175 4.320 0.000 0.000 0.207 113 K C 2.321 178.818 176.600 -0.172 0.000 1.048 113 K CA 1.260 57.164 56.287 -0.639 0.000 0.930 113 K CB -0.567 31.463 32.500 -0.783 0.000 0.716 113 K HN 0.411 nan 8.250 nan 0.000 0.444 114 A N 1.268 124.007 122.820 -0.135 0.000 1.898 114 A HA -0.204 4.116 4.320 0.000 0.000 0.216 114 A C 2.023 179.605 177.584 -0.004 0.000 1.181 114 A CA 1.545 53.565 52.037 -0.029 0.000 0.620 114 A CB -0.353 18.636 19.000 -0.018 0.000 0.819 114 A HN 0.387 nan 8.150 nan 0.000 0.442 115 E N -1.559 118.624 120.200 -0.028 0.000 2.106 115 E HA -0.156 4.194 4.350 0.000 0.000 0.192 115 E C 1.679 178.287 176.600 0.012 0.000 0.984 115 E CA 0.983 57.399 56.400 0.027 0.000 0.806 115 E CB -0.220 29.550 29.700 0.116 0.000 0.750 115 E HN 0.583 nan 8.360 nan 0.000 0.458 116 F N 1.697 121.525 119.950 -0.204 0.000 2.146 116 F HA -0.073 4.454 4.527 -0.000 0.000 0.298 116 F C 1.994 177.765 175.800 -0.049 0.000 1.096 116 F CA 1.579 59.499 58.000 -0.134 0.000 1.275 116 F CB 0.054 38.923 39.000 -0.219 0.000 1.008 116 F HN 0.005 nan 8.300 nan 0.000 0.480 117 E N 0.020 120.303 120.200 0.139 0.000 2.110 117 E HA -0.278 4.072 4.350 0.000 0.000 0.193 117 E C 2.140 178.701 176.600 -0.065 0.000 0.988 117 E CA 1.383 57.817 56.400 0.056 0.000 0.804 117 E CB -0.185 29.612 29.700 0.161 0.000 0.745 117 E HN 0.356 nan 8.360 nan 0.000 0.458 118 K N 0.663 121.037 120.400 -0.044 0.000 2.057 118 K HA -0.122 4.198 4.320 0.000 0.000 0.206 118 K C 2.073 178.619 176.600 -0.090 0.000 1.050 118 K CA 1.179 57.437 56.287 -0.048 0.000 0.935 118 K CB -0.070 32.423 32.500 -0.010 0.000 0.715 118 K HN 0.075 nan 8.250 nan 0.000 0.439 119 A N 0.870 123.606 122.820 -0.140 0.000 1.898 119 A HA -0.042 4.278 4.320 0.000 0.000 0.216 119 A C 2.307 179.741 177.584 -0.250 0.000 1.181 119 A CA 1.708 53.642 52.037 -0.172 0.000 0.620 119 A CB -0.762 18.119 19.000 -0.200 0.000 0.819 119 A HN 0.470 nan 8.150 nan 0.000 0.442 120 A N -0.350 122.241 122.820 -0.383 0.000 1.930 120 A HA 0.255 4.575 4.320 0.000 0.000 0.217 120 A C 2.417 179.849 177.584 -0.253 0.000 1.175 120 A CA 1.825 53.624 52.037 -0.396 0.000 0.627 120 A CB -0.767 17.919 19.000 -0.523 0.000 0.815 120 A HN 0.958 nan 8.150 nan 0.000 0.443 121 A N 0.120 122.828 122.820 -0.187 0.000 1.970 121 A HA 0.026 4.346 4.320 0.000 0.000 0.216 121 A C 2.352 179.890 177.584 -0.076 0.000 1.170 121 A CA 1.807 53.766 52.037 -0.130 0.000 0.645 121 A CB -0.684 18.260 19.000 -0.094 0.000 0.816 121 A HN 0.909 nan 8.150 nan 0.000 0.447 122 S N -0.725 114.936 115.700 -0.064 0.000 2.562 122 S HA 0.051 4.521 4.470 0.000 0.000 0.221 122 S C 1.045 175.653 174.600 0.013 0.000 0.975 122 S CA 0.221 58.413 58.200 -0.013 0.000 0.918 122 S CB -0.310 62.881 63.200 -0.015 0.000 0.772 122 S HN 0.382 nan 8.310 nan 0.000 0.531 123 R N 1.883 122.361 120.500 -0.037 0.000 2.413 123 R HA 0.270 4.610 4.340 0.000 0.000 0.333 123 R C -0.924 175.376 176.300 -0.000 0.000 1.074 123 R CA -1.170 54.914 56.100 -0.027 0.000 0.982 123 R CB -1.512 28.731 30.300 -0.095 0.000 0.981 123 R HN 0.300 nan 8.270 nan 0.000 0.452 124 F N 5.049 124.941 119.950 -0.096 0.000 2.456 124 F HA 0.464 4.991 4.527 0.001 0.000 0.358 124 F C 1.227 176.947 175.800 -0.134 0.000 1.095 124 F CA 1.444 59.384 58.000 -0.099 0.000 1.216 124 F CB 0.638 39.593 39.000 -0.075 0.000 1.125 124 F HN 0.893 nan 8.300 nan 0.000 0.549 125 G N 3.278 111.655 108.800 -0.705 0.000 2.584 125 G HA2 -0.178 3.782 3.960 0.000 0.000 0.229 125 G HA3 -0.178 3.782 3.960 0.000 0.000 0.229 125 G C -0.743 173.852 174.900 -0.508 0.000 1.320 125 G CA -0.483 44.274 45.100 -0.571 0.000 0.891 125 G HN 0.843 nan 8.290 nan 0.000 0.573 126 S N 0.445 115.760 115.700 -0.641 0.000 2.584 126 S HA 0.741 5.212 4.470 0.000 0.000 0.273 126 S C 0.780 174.999 174.600 -0.635 0.000 1.311 126 S CA 0.892 58.478 58.200 -1.023 0.000 1.034 126 S CB 1.134 63.167 63.200 -1.945 0.000 0.939 126 S HN 2.228 nan 8.310 nan 0.000 0.513 127 G N 0.673 109.187 108.800 -0.477 0.000 2.325 127 G HA2 0.458 4.418 3.960 0.000 0.000 0.295 127 G HA3 0.458 4.418 3.960 0.000 0.000 0.295 127 G C -2.596 172.236 174.900 -0.113 0.000 1.274 127 G CA -0.910 44.177 45.100 -0.022 0.000 0.857 127 G HN 0.563 nan 8.290 nan 0.000 0.499 128 W N -0.364 120.842 121.300 -0.157 0.000 3.127 128 W HA 0.750 5.411 4.660 0.001 0.000 0.330 128 W C 0.040 176.190 176.519 -0.615 0.000 1.187 128 W CA -0.210 56.833 57.345 -0.503 0.000 1.198 128 W CB 2.530 31.533 29.460 -0.762 0.000 1.408 128 W HN 0.933 nan 8.180 nan 0.000 0.529 129 A N 1.725 124.206 122.820 -0.564 0.000 2.337 129 A HA 0.915 5.235 4.320 0.000 0.000 0.329 129 A C -1.909 175.391 177.584 -0.473 0.000 1.146 129 A CA -0.519 51.197 52.037 -0.535 0.000 0.800 129 A CB 0.611 19.114 19.000 -0.829 0.000 1.220 129 A HN 0.650 nan 8.150 nan 0.000 0.472 130 W N 0.781 122.156 121.300 0.126 0.000 2.950 130 W HA 0.576 5.237 4.660 0.002 0.000 0.340 130 W C -0.803 176.000 176.519 0.473 0.000 1.139 130 W CA -0.657 56.882 57.345 0.323 0.000 1.188 130 W CB 1.906 31.464 29.460 0.163 0.000 1.426 130 W HN 0.524 nan 8.180 nan 0.000 0.531 131 L N 4.419 126.091 121.223 0.748 0.000 2.277 131 L HA 0.720 5.060 4.340 0.000 0.000 0.284 131 L C -0.463 176.660 176.870 0.423 0.000 1.028 131 L CA -0.847 54.353 54.840 0.600 0.000 0.835 131 L CB 0.203 42.572 42.059 0.516 0.000 1.215 131 L HN 0.321 nan 8.230 nan 0.000 0.425 132 V N 3.021 123.155 119.914 0.367 0.000 2.994 132 V HA 0.659 4.779 4.120 0.000 0.000 0.318 132 V C -0.799 175.455 176.094 0.266 0.000 1.085 132 V CA -0.981 61.465 62.300 0.243 0.000 0.998 132 V CB 1.893 33.807 31.823 0.151 0.000 1.063 132 V HN 0.721 nan 8.190 nan 0.000 0.447 133 L N 2.561 123.945 121.223 0.268 0.000 2.295 133 L HA 0.552 4.892 4.340 0.000 0.000 0.281 133 L C 0.039 177.030 176.870 0.201 0.000 1.018 133 L CA -0.170 54.837 54.840 0.278 0.000 0.841 133 L CB 0.733 43.008 42.059 0.360 0.000 1.218 133 L HN 0.774 nan 8.230 nan 0.000 0.424 134 K N 4.850 125.340 120.400 0.150 0.000 2.231 134 K HA 0.540 4.861 4.320 0.000 0.000 0.255 134 K C 0.829 177.472 176.600 0.073 0.000 1.108 134 K CA 0.328 56.676 56.287 0.101 0.000 0.997 134 K CB 0.499 33.050 32.500 0.085 0.000 1.549 134 K HN 0.949 nan 8.250 nan 0.000 0.419 135 G N 2.925 111.760 108.800 0.059 0.000 4.163 135 G HA2 -0.377 3.584 3.960 0.000 0.000 0.300 135 G HA3 -0.377 3.584 3.960 0.000 0.000 0.300 135 G C 0.457 175.374 174.900 0.029 0.000 1.488 135 G CA 0.551 45.668 45.100 0.028 0.000 1.052 135 G HN 0.674 nan 8.290 nan 0.000 0.687 136 D N 0.599 121.022 120.400 0.039 0.000 2.514 136 D HA 0.224 4.864 4.640 0.000 0.000 0.225 136 D C 0.720 177.070 176.300 0.082 0.000 1.159 136 D CA 0.331 54.359 54.000 0.046 0.000 0.823 136 D CB 0.381 41.194 40.800 0.022 0.000 1.097 136 D HN 0.564 nan 8.370 nan 0.000 0.519 137 K N 0.704 121.149 120.400 0.075 0.000 2.156 137 K HA 0.526 4.847 4.320 0.000 0.000 0.254 137 K C -0.146 176.519 176.600 0.109 0.000 0.950 137 K CA -0.727 55.597 56.287 0.063 0.000 0.849 137 K CB 2.659 35.166 32.500 0.012 0.000 1.100 137 K HN -0.071 nan 8.250 nan 0.000 0.434 138 L N 1.683 122.966 121.223 0.100 0.000 2.399 138 L HA 0.597 4.938 4.340 0.000 0.000 0.266 138 L C -0.090 176.891 176.870 0.185 0.000 1.114 138 L CA -0.349 54.612 54.840 0.202 0.000 0.804 138 L CB 1.379 43.604 42.059 0.278 0.000 1.146 138 L HN 0.772 nan 8.230 nan 0.000 0.451 139 A N 2.013 125.054 122.820 0.368 0.000 2.612 139 A HA 0.703 5.024 4.320 0.000 0.000 0.293 139 A C -1.466 176.445 177.584 0.545 0.000 1.075 139 A CA -0.459 51.831 52.037 0.421 0.000 0.680 139 A CB 1.700 20.839 19.000 0.231 0.000 1.279 139 A HN 0.297 nan 8.150 nan 0.000 0.411 140 V N 1.502 121.748 119.914 0.554 0.000 2.435 140 V HA 0.674 4.794 4.120 0.000 0.000 0.290 140 V C 0.042 176.323 176.094 0.312 0.000 1.030 140 V CA -0.016 62.566 62.300 0.471 0.000 0.881 140 V CB 1.091 33.174 31.823 0.434 0.000 0.983 140 V HN 1.462 nan 8.190 nan 0.000 0.445 141 V N 2.090 122.184 119.914 0.301 0.000 3.181 141 V HA 1.024 5.145 4.120 0.000 0.000 0.308 141 V C -0.504 175.755 176.094 0.275 0.000 1.214 141 V CA -0.531 61.914 62.300 0.241 0.000 1.053 141 V CB 2.157 34.114 31.823 0.223 0.000 1.069 141 V HN 0.941 nan 8.190 nan 0.000 0.441 142 S N 0.338 116.179 115.700 0.234 0.000 2.595 142 S HA 0.963 5.433 4.470 0.000 0.000 0.281 142 S C -0.467 174.303 174.600 0.283 0.000 1.117 142 S CA 0.035 58.377 58.200 0.237 0.000 0.873 142 S CB 2.013 65.242 63.200 0.047 0.000 1.108 142 S HN 2.241 nan 8.310 nan 0.000 0.477 143 T N -1.151 113.610 114.554 0.345 0.000 2.883 143 T HA 0.863 5.213 4.350 0.000 0.000 0.296 143 T C -0.167 174.680 174.700 0.244 0.000 1.117 143 T CA -0.673 61.607 62.100 0.299 0.000 1.006 143 T CB 1.164 70.265 68.868 0.389 0.000 1.191 143 T HN 1.410 nan 8.240 nan 0.000 0.508 144 A N 1.718 124.646 122.820 0.180 0.000 2.293 144 A HA 0.749 5.069 4.320 0.000 0.000 0.302 144 A C 0.885 178.599 177.584 0.217 0.000 1.119 144 A CA -0.478 51.635 52.037 0.127 0.000 0.823 144 A CB -0.406 18.634 19.000 0.068 0.000 1.097 144 A HN 1.045 nan 8.150 nan 0.000 0.491 145 N N -0.150 118.654 118.700 0.174 0.000 1.518 145 N HA -0.203 4.537 4.740 0.000 0.000 0.146 145 N C 0.209 176.214 175.510 0.825 0.000 0.621 145 N CA 1.954 55.253 53.050 0.415 0.000 1.108 145 N CB -0.647 38.007 38.487 0.279 0.000 1.310 145 N HN 0.751 nan 8.380 nan 0.000 0.457 146 Q N 1.811 121.916 119.800 0.509 0.000 2.175 146 Q HA 0.271 4.611 4.340 0.000 0.000 0.225 146 Q C -0.901 175.168 176.000 0.115 0.000 0.837 146 Q CA -0.010 55.965 55.803 0.286 0.000 1.032 146 Q CB 0.094 28.849 28.738 0.028 0.000 1.137 146 Q HN 0.429 nan 8.270 nan 0.000 0.483 147 D N 1.027 121.529 120.400 0.170 0.000 2.362 147 D HA 0.182 4.822 4.640 0.000 0.000 0.242 147 D C -0.074 176.238 176.300 0.020 0.000 1.132 147 D CA 0.342 54.386 54.000 0.074 0.000 0.907 147 D CB 1.206 42.063 40.800 0.096 0.000 1.195 147 D HN -0.072 nan 8.370 nan 0.000 0.429 148 S N 0.250 115.873 115.700 -0.128 0.000 2.570 148 S HA 0.483 4.954 4.470 0.000 0.000 0.286 148 S C -2.235 172.140 174.600 -0.376 0.000 1.099 148 S CA -1.570 56.403 58.200 -0.378 0.000 0.913 148 S CB 1.881 64.816 63.200 -0.441 0.000 1.085 148 S HN 0.049 nan 8.310 nan 0.000 0.480 149 P HA 0.042 nan 4.420 nan 0.000 0.226 149 P C 1.388 178.538 177.300 -0.250 0.000 1.153 149 P CA 0.674 63.545 63.100 -0.381 0.000 0.777 149 P CB -0.044 31.367 31.700 -0.482 0.000 0.794 150 L N -1.501 119.551 121.223 -0.284 0.000 2.275 150 L HA -0.030 4.310 4.340 0.000 0.000 0.215 150 L C 2.486 179.294 176.870 -0.102 0.000 1.119 150 L CA 1.107 55.853 54.840 -0.158 0.000 0.790 150 L CB -0.753 41.207 42.059 -0.165 0.000 0.919 150 L HN -0.034 nan 8.230 nan 0.000 0.443 151 M N -0.712 118.819 119.600 -0.116 0.000 2.492 151 M HA 0.123 4.604 4.480 0.000 0.000 0.262 151 M C 0.999 177.272 176.300 -0.045 0.000 1.090 151 M CA 0.684 55.943 55.300 -0.068 0.000 1.110 151 M CB -0.184 32.378 32.600 -0.064 0.000 1.407 151 M HN 0.313 nan 8.290 nan 0.000 0.470 152 G N 0.704 109.472 108.800 -0.052 0.000 2.662 152 G HA2 -0.192 3.768 3.960 0.000 0.000 0.686 152 G HA3 -0.192 3.768 3.960 0.000 0.000 0.686 152 G C -0.075 174.813 174.900 -0.021 0.000 1.271 152 G CA -0.168 44.915 45.100 -0.029 0.000 0.816 152 G HN 0.404 nan 8.290 nan 0.000 0.608 153 E N 0.040 120.235 120.200 -0.008 0.000 2.106 153 E HA 0.006 4.356 4.350 0.000 0.000 0.192 153 E C 2.793 179.397 176.600 0.006 0.000 0.984 153 E CA 1.852 58.254 56.400 0.002 0.000 0.806 153 E CB -0.218 29.487 29.700 0.009 0.000 0.750 153 E HN 1.025 nan 8.360 nan 0.000 0.458 154 A N 0.652 123.475 122.820 0.005 0.000 1.933 154 A HA -0.147 4.173 4.320 0.000 0.000 0.218 154 A C 2.043 179.632 177.584 0.008 0.000 1.175 154 A CA 1.202 53.244 52.037 0.007 0.000 0.628 154 A CB -0.345 18.659 19.000 0.007 0.000 0.814 154 A HN 0.302 nan 8.150 nan 0.000 0.444 155 I N -0.631 119.941 120.570 0.004 0.000 2.512 155 I HA -0.103 4.068 4.170 0.000 0.000 0.247 155 I C 2.714 178.838 176.117 0.012 0.000 1.094 155 I CA 1.370 62.673 61.300 0.006 0.000 1.427 155 I CB -0.183 37.817 38.000 -0.001 0.000 1.149 155 I HN 0.460 nan 8.210 nan 0.000 0.438 156 S N 0.156 115.859 115.700 0.004 0.000 2.478 156 S HA 0.165 4.635 4.470 0.000 0.000 0.222 156 S C 1.693 176.311 174.600 0.030 0.000 1.008 156 S CA 0.589 58.798 58.200 0.016 0.000 0.928 156 S CB 0.546 63.739 63.200 -0.012 0.000 0.781 156 S HN 0.606 nan 8.310 nan 0.000 0.518 157 G N 0.467 109.280 108.800 0.022 0.000 2.141 157 G HA2 0.129 4.089 3.960 0.000 0.000 0.242 157 G HA3 0.129 4.089 3.960 0.000 0.000 0.242 157 G C 0.122 175.042 174.900 0.034 0.000 0.982 157 G CA -0.115 45.004 45.100 0.031 0.000 0.662 157 G HN 1.539 nan 8.290 nan 0.000 0.527 158 A N -1.305 121.525 122.820 0.017 0.000 2.610 158 A HA 1.070 5.390 4.320 0.000 0.000 0.291 158 A C -0.109 177.462 177.584 -0.021 0.000 1.086 158 A CA 0.619 52.665 52.037 0.014 0.000 0.677 158 A CB 1.232 20.250 19.000 0.029 0.000 1.278 158 A HN 2.047 nan 8.150 nan 0.000 0.414 159 S N -1.004 114.686 115.700 -0.016 0.000 2.656 159 S HA 0.976 5.447 4.470 0.000 0.000 0.273 159 S C -0.065 174.527 174.600 -0.013 0.000 1.168 159 S CA 0.049 58.231 58.200 -0.029 0.000 0.817 159 S CB 0.918 64.116 63.200 -0.003 0.000 1.146 159 S HN 2.902 nan 8.310 nan 0.000 0.475 160 G N -0.149 108.651 108.800 0.001 0.000 2.515 160 G HA2 0.281 4.241 3.960 0.000 0.000 0.686 160 G HA3 0.281 4.241 3.960 0.000 0.000 0.686 160 G C -1.278 173.660 174.900 0.064 0.000 1.274 160 G CA -0.662 44.473 45.100 0.057 0.000 0.874 160 G HN 1.530 nan 8.290 nan 0.000 0.631 161 F N 2.855 122.790 119.950 -0.025 0.000 2.411 161 F HA 0.647 5.175 4.527 0.001 0.000 0.355 161 F C -1.822 173.979 175.800 0.002 0.000 1.117 161 F CA -2.573 55.407 58.000 -0.033 0.000 1.139 161 F CB 1.598 40.597 39.000 -0.002 0.000 1.120 161 F HN 0.287 nan 8.300 nan 0.000 0.493 162 P HA 0.083 nan 4.420 nan 0.000 0.276 162 P C 0.414 177.435 177.300 -0.465 0.000 1.253 162 P CA 0.021 62.861 63.100 -0.433 0.000 0.766 162 P CB 0.758 32.172 31.700 -0.475 0.000 0.845 163 I N 2.230 122.768 120.570 -0.054 0.000 2.628 163 I HA 0.199 4.369 4.170 0.000 0.000 0.255 163 I C 1.144 177.328 176.117 0.111 0.000 1.119 163 I CA 1.438 62.775 61.300 0.061 0.000 1.448 163 I CB -0.428 37.698 38.000 0.211 0.000 1.133 163 I HN 0.380 nan 8.210 nan 0.000 0.438 164 M N 0.087 119.814 119.600 0.212 0.000 2.534 164 M HA 0.555 5.036 4.480 0.000 0.000 0.280 164 M C -1.709 174.829 176.300 0.398 0.000 1.217 164 M CA -0.287 55.153 55.300 0.233 0.000 0.893 164 M CB 2.224 34.894 32.600 0.118 0.000 1.730 164 M HN 0.076 nan 8.290 nan 0.000 0.483 165 G N 2.119 111.129 108.800 0.350 0.000 2.690 165 G HA2 0.692 4.652 3.960 0.000 0.000 0.291 165 G HA3 0.692 4.652 3.960 0.000 0.000 0.291 165 G C -2.703 172.268 174.900 0.119 0.000 1.403 165 G CA -0.622 44.575 45.100 0.162 0.000 0.864 165 G HN 0.763 nan 8.290 nan 0.000 0.480 166 L N 0.555 121.666 121.223 -0.186 0.000 2.409 166 L HA 0.635 4.975 4.340 0.000 0.000 0.272 166 L C -1.175 175.206 176.870 -0.816 0.000 0.980 166 L CA -0.801 53.734 54.840 -0.508 0.000 0.826 166 L CB 2.152 43.723 42.059 -0.814 0.000 1.268 166 L HN 0.479 nan 8.230 nan 0.000 0.407 167 D N 3.097 122.663 120.400 -1.390 0.000 2.343 167 D HA 0.236 4.877 4.640 0.000 0.000 0.255 167 D C 0.497 176.251 176.300 -0.909 0.000 1.187 167 D CA 0.172 52.976 54.000 -1.994 0.000 0.875 167 D CB 1.320 40.794 40.800 -2.212 0.000 1.136 167 D HN 0.425 nan 8.370 nan 0.000 0.469 168 V N 1.691 121.162 119.914 -0.739 0.000 3.006 168 V HA 0.412 4.532 4.120 0.000 0.000 0.357 168 V C -0.077 175.882 176.094 -0.225 0.000 1.377 168 V CA -0.982 61.128 62.300 -0.317 0.000 1.198 168 V CB -1.021 30.642 31.823 -0.268 0.000 1.216 168 V HN 0.258 nan 8.190 nan 0.000 0.520 169 W N 1.224 122.104 121.300 -0.699 0.000 2.170 169 W HA 0.422 5.081 4.660 -0.000 0.000 0.336 169 W C 1.560 177.562 176.519 -0.863 0.000 1.283 169 W CA -0.099 56.800 57.345 -0.743 0.000 1.224 169 W CB 0.668 29.479 29.460 -1.081 0.000 1.132 169 W HN 0.255 nan 8.180 nan 0.000 0.571 170 E N 0.374 120.202 120.200 -0.620 0.000 2.209 170 E HA -0.289 4.061 4.350 0.000 0.000 0.196 170 E C 1.976 178.110 176.600 -0.777 0.000 0.993 170 E CA 1.615 57.459 56.400 -0.926 0.000 0.819 170 E CB -0.222 29.105 29.700 -0.621 0.000 0.745 170 E HN 0.625 nan 8.360 nan 0.000 0.477 171 H N -0.696 118.107 119.070 -0.444 0.000 2.456 171 H HA 0.074 4.630 4.556 0.000 0.000 0.296 171 H C 1.863 176.867 175.328 -0.540 0.000 1.079 171 H CA 0.888 56.675 56.048 -0.435 0.000 1.322 171 H CB -0.053 29.366 29.762 -0.572 0.000 1.388 171 H HN 0.126 nan 8.280 nan 0.000 0.538 172 A N 0.950 123.405 122.820 -0.608 0.000 2.119 172 A HA -0.080 4.240 4.320 0.000 0.000 0.217 172 A C 1.415 178.720 177.584 -0.466 0.000 1.153 172 A CA 1.023 52.746 52.037 -0.523 0.000 0.692 172 A CB -0.613 18.081 19.000 -0.510 0.000 0.799 172 A HN 0.788 nan 8.150 nan 0.000 0.458 173 Y N -7.490 112.490 120.300 -0.532 0.000 2.648 173 Y HA 0.385 4.934 4.550 -0.001 0.000 0.270 173 Y C 1.362 177.217 175.900 -0.074 0.000 1.043 173 Y CA -0.745 57.093 58.100 -0.437 0.000 1.238 173 Y CB -0.330 37.472 38.460 -1.095 0.000 1.385 173 Y HN 0.008 nan 8.280 nan 0.000 0.569 174 Y N 1.627 121.724 120.300 -0.339 0.000 2.224 174 Y HA -0.130 4.421 4.550 0.002 0.000 0.289 174 Y C 2.047 177.915 175.900 -0.054 0.000 1.146 174 Y CA 2.021 60.007 58.100 -0.189 0.000 1.182 174 Y CB -0.070 38.222 38.460 -0.280 0.000 0.983 174 Y HN 0.227 nan 8.280 nan 0.000 0.524 175 L N -0.283 120.960 121.223 0.033 0.000 2.046 175 L HA -0.242 4.098 4.340 0.000 0.000 0.208 175 L C 2.455 179.269 176.870 -0.092 0.000 1.077 175 L CA 1.884 56.723 54.840 -0.003 0.000 0.747 175 L CB -0.411 41.660 42.059 0.021 0.000 0.896 175 L HN 0.136 nan 8.230 nan 0.000 0.432 176 K N -0.326 119.993 120.400 -0.136 0.000 2.141 176 K HA -0.016 4.304 4.320 0.000 0.000 0.202 176 K C 1.838 178.168 176.600 -0.450 0.000 1.045 176 K CA 0.829 56.901 56.287 -0.357 0.000 0.971 176 K CB 0.130 32.276 32.500 -0.591 0.000 0.795 176 K HN 0.080 nan 8.250 nan 0.000 0.459 177 F N 1.148 121.060 119.950 -0.064 0.000 2.714 177 F HA 0.171 4.700 4.527 0.003 0.000 0.294 177 F C 0.799 176.482 175.800 -0.195 0.000 1.120 177 F CA -0.358 57.603 58.000 -0.066 0.000 1.398 177 F CB 0.202 39.214 39.000 0.020 0.000 1.120 177 F HN 0.024 nan 8.300 nan 0.000 0.589 178 Q N 0.554 120.153 119.800 -0.334 0.000 1.675 178 Q HA -0.349 3.992 4.340 0.000 0.000 0.365 178 Q C 1.434 177.102 176.000 -0.553 0.000 0.856 178 Q CA 1.822 57.006 55.803 -1.032 0.000 0.832 178 Q CB -1.369 26.996 28.738 -0.622 0.000 3.604 178 Q HN 0.419 nan 8.270 nan 0.000 0.678 179 N N 1.109 119.688 118.700 -0.201 0.000 2.512 179 N HA -0.109 4.632 4.740 0.000 0.000 0.183 179 N C -0.112 175.445 175.510 0.079 0.000 1.073 179 N CA 0.976 54.083 53.050 0.094 0.000 0.911 179 N CB -0.106 38.435 38.487 0.090 0.000 0.964 179 N HN 0.376 nan 8.380 nan 0.000 0.447 180 R N 1.497 122.023 120.500 0.044 0.000 4.576 180 R HA 0.150 4.490 4.340 0.000 0.000 0.185 180 R C 1.304 177.522 176.300 -0.136 0.000 1.837 180 R CA -0.227 55.879 56.100 0.011 0.000 1.520 180 R CB -0.049 30.300 30.300 0.083 0.000 1.403 180 R HN 0.252 nan 8.270 nan 0.000 0.831 181 R N 1.577 121.901 120.500 -0.293 0.000 2.117 181 R HA -0.129 4.212 4.340 0.000 0.000 0.243 181 R C -0.840 175.227 176.300 -0.388 0.000 1.143 181 R CA 1.483 57.201 56.100 -0.636 0.000 0.968 181 R CB -0.503 29.430 30.300 -0.611 0.000 0.863 181 R HN 0.240 nan 8.270 nan 0.000 0.444 182 P HA -0.080 nan 4.420 nan 0.000 0.220 182 P C 0.264 177.484 177.300 -0.134 0.000 1.148 182 P CA 1.174 64.187 63.100 -0.146 0.000 0.803 182 P CB 0.004 31.662 31.700 -0.071 0.000 0.782 183 D N -1.976 118.346 120.400 -0.131 0.000 2.144 183 D HA -0.172 4.468 4.640 0.000 0.000 0.200 183 D C 1.799 177.905 176.300 -0.324 0.000 0.978 183 D CA 1.069 55.024 54.000 -0.074 0.000 0.833 183 D CB -0.884 39.998 40.800 0.136 0.000 0.961 183 D HN 0.210 nan 8.370 nan 0.000 0.470 184 Y N 1.396 121.148 120.300 -0.914 0.000 2.200 184 Y HA -0.097 4.453 4.550 -0.000 0.000 0.290 184 Y C 2.063 177.678 175.900 -0.475 0.000 1.137 184 Y CA 1.149 58.534 58.100 -1.192 0.000 1.163 184 Y CB -0.410 37.272 38.460 -1.296 0.000 0.988 184 Y HN -0.109 nan 8.280 nan 0.000 0.518 185 I N 0.315 120.567 120.570 -0.530 0.000 2.286 185 I HA -0.302 3.868 4.170 0.000 0.000 0.248 185 I C 2.256 178.189 176.117 -0.307 0.000 1.115 185 I CA 1.603 62.621 61.300 -0.470 0.000 1.392 185 I CB -0.373 37.446 38.000 -0.301 0.000 1.065 185 I HN 0.180 nan 8.210 nan 0.000 0.418 186 K N 0.288 120.616 120.400 -0.121 0.000 2.103 186 K HA -0.190 4.130 4.320 0.000 0.000 0.204 186 K C 2.028 178.673 176.600 0.073 0.000 1.052 186 K CA 1.071 57.409 56.287 0.086 0.000 0.945 186 K CB -0.069 32.502 32.500 0.119 0.000 0.722 186 K HN 0.048 nan 8.250 nan 0.000 0.443 187 E N 0.559 120.770 120.200 0.018 0.000 2.204 187 E HA -0.147 4.203 4.350 0.000 0.000 0.194 187 E C 1.438 178.016 176.600 -0.037 0.000 0.989 187 E CA 0.632 57.097 56.400 0.109 0.000 0.824 187 E CB -0.179 29.714 29.700 0.322 0.000 0.756 187 E HN 0.222 nan 8.360 nan 0.000 0.477 188 F N -0.830 118.921 119.950 -0.331 0.000 2.216 188 F HA -0.142 4.385 4.527 -0.000 0.000 0.300 188 F C 1.289 176.773 175.800 -0.525 0.000 1.085 188 F CA 1.368 59.066 58.000 -0.503 0.000 1.326 188 F CB -0.485 38.132 39.000 -0.639 0.000 1.027 188 F HN 0.103 nan 8.300 nan 0.000 0.497 189 W N 0.599 121.688 121.300 -0.351 0.000 2.392 189 W HA -0.181 4.479 4.660 -0.001 0.000 0.279 189 W C 2.038 178.327 176.519 -0.383 0.000 1.225 189 W CA 0.585 57.705 57.345 -0.375 0.000 1.233 189 W CB -0.575 28.805 29.460 -0.132 0.000 1.122 189 W HN -0.037 nan 8.180 nan 0.000 0.561 190 N N 0.115 118.648 118.700 -0.279 0.000 2.354 190 N HA -0.090 4.650 4.740 0.000 0.000 0.179 190 N C 1.522 176.698 175.510 -0.556 0.000 1.021 190 N CA 1.703 54.466 53.050 -0.478 0.000 0.887 190 N CB -0.309 37.575 38.487 -1.005 0.000 0.974 190 N HN 0.222 nan 8.380 nan 0.000 0.437 191 V N -2.481 117.036 119.914 -0.663 0.000 3.427 191 V HA 0.310 4.430 4.120 0.000 0.000 0.305 191 V C 0.515 176.194 176.094 -0.691 0.000 1.412 191 V CA -0.372 61.544 62.300 -0.640 0.000 1.086 191 V CB -0.132 31.248 31.823 -0.738 0.000 0.964 191 V HN -0.256 nan 8.190 nan 0.000 0.439 192 V N 2.910 122.284 119.914 -0.900 0.000 2.521 192 V HA 0.206 4.326 4.120 0.000 0.000 0.286 192 V C 0.637 176.221 176.094 -0.849 0.000 1.034 192 V CA 0.179 61.837 62.300 -1.071 0.000 1.045 192 V CB 0.673 31.575 31.823 -1.534 0.000 0.974 192 V HN 0.592 nan 8.190 nan 0.000 0.480 193 N N 3.976 122.327 118.700 -0.582 0.000 2.415 193 N HA 0.115 4.855 4.740 0.000 0.000 0.250 193 N C 0.467 175.785 175.510 -0.320 0.000 1.127 193 N CA -0.110 52.739 53.050 -0.335 0.000 0.945 193 N CB 0.393 38.784 38.487 -0.159 0.000 1.196 193 N HN 0.708 nan 8.380 nan 0.000 0.499 194 W N 1.803 123.063 121.300 -0.067 0.000 2.467 194 W HA -0.028 4.632 4.660 -0.000 0.000 0.275 194 W C 1.451 177.959 176.519 -0.018 0.000 1.239 194 W CA -0.203 57.112 57.345 -0.049 0.000 1.266 194 W CB 0.370 29.790 29.460 -0.066 0.000 1.112 194 W HN 0.438 nan 8.180 nan 0.000 0.576 195 D N 0.256 120.761 120.400 0.175 0.000 2.117 195 D HA -0.200 4.441 4.640 0.000 0.000 0.198 195 D C 1.809 178.177 176.300 0.113 0.000 0.982 195 D CA 1.575 55.650 54.000 0.125 0.000 0.828 195 D CB -0.493 40.358 40.800 0.085 0.000 0.967 195 D HN 0.159 nan 8.370 nan 0.000 0.464 196 E N 0.858 121.107 120.200 0.082 0.000 2.106 196 E HA -0.034 4.316 4.350 0.000 0.000 0.192 196 E C 1.881 178.548 176.600 0.112 0.000 0.984 196 E CA 1.201 57.650 56.400 0.083 0.000 0.806 196 E CB -0.255 29.477 29.700 0.053 0.000 0.750 196 E HN 0.144 nan 8.360 nan 0.000 0.458 197 A N 0.703 123.589 122.820 0.110 0.000 1.933 197 A HA -0.028 4.292 4.320 0.000 0.000 0.218 197 A C 2.411 180.135 177.584 0.233 0.000 1.175 197 A CA 1.928 54.060 52.037 0.158 0.000 0.628 197 A CB -0.918 18.177 19.000 0.160 0.000 0.814 197 A HN 0.373 nan 8.150 nan 0.000 0.444 198 A N -0.204 122.752 122.820 0.226 0.000 1.930 198 A HA 0.225 4.545 4.320 0.000 0.000 0.217 198 A C 2.480 180.217 177.584 0.255 0.000 1.175 198 A CA 1.851 54.030 52.037 0.237 0.000 0.627 198 A CB -0.931 18.174 19.000 0.174 0.000 0.815 198 A HN 1.004 nan 8.150 nan 0.000 0.443 199 A N 0.034 122.969 122.820 0.191 0.000 1.902 199 A HA -0.169 4.152 4.320 0.000 0.000 0.217 199 A C 2.245 179.941 177.584 0.187 0.000 1.181 199 A CA 1.544 53.677 52.037 0.160 0.000 0.623 199 A CB -0.438 18.636 19.000 0.124 0.000 0.818 199 A HN 0.556 nan 8.150 nan 0.000 0.443 200 R N -2.145 118.496 120.500 0.236 0.000 2.115 200 R HA -0.034 4.306 4.340 0.000 0.000 0.226 200 R C 1.964 178.505 176.300 0.401 0.000 1.100 200 R CA 1.344 57.639 56.100 0.324 0.000 0.980 200 R CB -0.424 30.046 30.300 0.282 0.000 0.875 200 R HN 0.581 nan 8.270 nan 0.000 0.445 201 F N 1.567 121.643 119.950 0.210 0.000 2.186 201 F HA -0.070 4.458 4.527 0.001 0.000 0.299 201 F C 2.205 178.071 175.800 0.111 0.000 1.090 201 F CA 1.158 59.264 58.000 0.176 0.000 1.307 201 F CB -0.267 38.812 39.000 0.132 0.000 1.019 201 F HN -0.046 nan 8.300 nan 0.000 0.489 202 A N 0.210 123.064 122.820 0.057 0.000 1.930 202 A HA 0.036 4.356 4.320 0.000 0.000 0.217 202 A C 2.379 179.903 177.584 -0.099 0.000 1.175 202 A CA 1.548 53.549 52.037 -0.059 0.000 0.627 202 A CB -1.437 17.596 19.000 0.055 0.000 0.815 202 A HN 0.460 nan 8.150 nan 0.000 0.443 203 A N -1.433 121.368 122.820 -0.031 0.000 1.929 203 A HA 0.068 4.388 4.320 0.000 0.000 0.216 203 A C 1.476 178.948 177.584 -0.187 0.000 1.176 203 A CA 1.762 53.759 52.037 -0.066 0.000 0.628 203 A CB -0.277 18.728 19.000 0.008 0.000 0.816 203 A HN 0.515 nan 8.150 nan 0.000 0.444 204 K N -3.117 117.136 120.400 -0.244 0.000 3.606 204 K HA -0.221 4.099 4.320 0.000 0.000 0.289 204 K C 0.030 176.008 176.600 -1.036 0.000 1.221 204 K CA 1.903 57.905 56.287 -0.476 0.000 1.028 204 K CB -1.002 31.300 32.500 -0.331 0.000 1.299 204 K HN 0.495 nan 8.250 nan 0.000 0.454 205 K N 0.000 119.835 120.400 -0.942 0.000 2.780 205 K HA 0.000 4.320 4.320 0.000 0.000 0.191 205 K CA 0.000 55.781 56.287 -0.843 0.000 0.838 205 K CB 0.000 32.276 32.500 -0.373 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543