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 2fum_1_B DATA FIRST_RESID 3 DATA SEQUENCE TPSHLSDRYE LGEILGFGGM SEVHLARDLR LHRDVAVKVL RADLARDPSF DATA SEQUENCE YLRFRREAQN AAALNHPAIV AVYDTGEAET PAGPLPYIVM EYVDGVTLRD DATA SEQUENCE IVHTEGPMTP KRAIEVIADA CQALNFSHQN GIIHRDVKPA NIMISATNAV DATA SEQUENCE KVMDFGIARA IXXXXXXXXX XXXXXGTAQY LSPEQARGDS VDARSDVYSL DATA SEQUENCE GCVLYEVLTG EPPFTGDSPV SVAYQHVRED PIPPSARHEG LSADLDAVVL DATA SEQUENCE KALAKNPENR YQTAAEMRAD LVRVHN 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.669 174.700 -0.051 0.000 1.109 3 T CA 0.000 62.085 62.100 -0.025 0.000 1.349 3 T CB 0.000 68.851 68.868 -0.028 0.000 0.612 4 P HA 0.438 nan 4.420 nan 0.000 0.275 4 P C 0.826 178.063 177.300 -0.106 0.000 1.266 4 P CA -0.543 62.523 63.100 -0.055 0.000 0.793 4 P CB 0.700 32.383 31.700 -0.030 0.000 1.074 5 S N -1.306 114.342 115.700 -0.086 0.000 2.468 5 S HA 0.024 4.494 4.470 -0.000 0.000 0.226 5 S C 0.368 174.789 174.600 -0.298 0.000 1.051 5 S CA 0.134 58.227 58.200 -0.179 0.000 0.943 5 S CB -0.569 62.558 63.200 -0.122 0.000 0.810 5 S HN 0.640 nan 8.310 nan 0.000 0.509 6 H N 0.241 119.271 119.070 -0.068 0.000 2.658 6 H HA 0.558 5.113 4.556 -0.000 0.000 0.337 6 H C -1.160 174.141 175.328 -0.046 0.000 1.009 6 H CA -0.658 55.357 56.048 -0.055 0.000 1.231 6 H CB 1.488 31.226 29.762 -0.040 0.000 1.508 6 H HN 0.169 nan 8.280 nan 0.000 0.517 7 L N 2.411 123.671 121.223 0.060 0.000 2.305 7 L HA 0.148 4.488 4.340 -0.000 0.000 0.281 7 L C 0.738 177.686 176.870 0.129 0.000 1.085 7 L CA -0.254 54.586 54.840 -0.002 0.000 0.813 7 L CB 1.264 43.132 42.059 -0.318 0.000 1.157 7 L HN 0.882 nan 8.230 nan 0.000 0.436 8 S N 1.390 117.189 115.700 0.165 0.000 3.225 8 S HA -0.247 4.223 4.470 -0.000 0.000 0.308 8 S C 0.752 175.425 174.600 0.122 0.000 1.270 8 S CA 1.146 59.470 58.200 0.206 0.000 1.011 8 S CB -0.754 62.665 63.200 0.365 0.000 1.138 8 S HN 1.016 nan 8.310 nan 0.000 0.661 9 D N -1.991 118.455 120.400 0.076 0.000 2.946 9 D HA -0.208 4.432 4.640 -0.000 0.000 0.202 9 D C 0.943 177.216 176.300 -0.045 0.000 1.068 9 D CA 1.802 55.797 54.000 -0.009 0.000 1.011 9 D CB -0.801 39.984 40.800 -0.025 0.000 1.105 9 D HN 0.742 nan 8.370 nan 0.000 0.425 10 R N -0.788 119.695 120.500 -0.028 0.000 2.142 10 R HA 0.056 4.396 4.340 -0.000 0.000 0.204 10 R C 0.206 176.287 176.300 -0.365 0.000 1.059 10 R CA 0.381 56.328 56.100 -0.256 0.000 1.055 10 R CB 0.444 30.481 30.300 -0.438 0.000 0.976 10 R HN 0.064 nan 8.270 nan 0.000 0.483 11 Y N 1.414 121.718 120.300 0.006 0.000 2.342 11 Y HA 0.268 4.818 4.550 -0.000 0.000 0.338 11 Y C -0.644 175.229 175.900 -0.045 0.000 0.965 11 Y CA -0.808 57.268 58.100 -0.040 0.000 1.159 11 Y CB 1.498 39.870 38.460 -0.148 0.000 1.157 11 Y HN 0.044 nan 8.280 nan 0.000 0.486 12 E N 4.359 124.588 120.200 0.048 0.000 1.963 12 E HA 0.204 4.553 4.350 -0.000 0.000 0.274 12 E C -1.020 175.445 176.600 -0.226 0.000 1.061 12 E CA -0.798 55.458 56.400 -0.241 0.000 0.847 12 E CB 0.351 29.927 29.700 -0.206 0.000 1.083 12 E HN 0.505 nan 8.360 nan 0.000 0.402 13 L N 3.728 124.789 121.223 -0.270 0.000 2.525 13 L HA 0.156 4.496 4.340 -0.000 0.000 0.278 13 L C 1.032 177.780 176.870 -0.204 0.000 1.218 13 L CA 0.923 55.607 54.840 -0.260 0.000 0.878 13 L CB 0.671 42.474 42.059 -0.426 0.000 1.127 13 L HN 0.690 nan 8.230 nan 0.000 0.492 14 G N 2.244 110.982 108.800 -0.103 0.000 3.286 14 G HA2 0.243 4.203 3.960 -0.000 0.000 0.166 14 G HA3 0.243 4.203 3.960 -0.000 0.000 0.166 14 G C -0.376 174.568 174.900 0.074 0.000 1.155 14 G CA -0.456 44.616 45.100 -0.047 0.000 0.871 14 G HN 0.516 nan 8.290 nan 0.000 0.637 15 E N -0.342 119.876 120.200 0.030 0.000 2.467 15 E HA 0.014 4.364 4.350 -0.000 0.000 0.264 15 E C -0.114 176.467 176.600 -0.030 0.000 1.020 15 E CA 0.121 56.530 56.400 0.016 0.000 0.945 15 E CB 0.368 30.055 29.700 -0.021 0.000 0.942 15 E HN 0.131 nan 8.360 nan 0.000 0.449 16 I N 5.492 125.968 120.570 -0.158 0.000 2.396 16 I HA -0.074 4.096 4.170 -0.000 0.000 0.289 16 I C 1.292 177.242 176.117 -0.279 0.000 1.056 16 I CA -0.070 60.975 61.300 -0.425 0.000 1.365 16 I CB 0.566 38.277 38.000 -0.481 0.000 1.407 16 I HN 0.598 nan 8.210 nan 0.000 0.509 17 L N 5.776 126.835 121.223 -0.273 0.000 2.127 17 L HA 0.223 4.562 4.340 -0.000 0.000 0.203 17 L C 1.095 177.887 176.870 -0.130 0.000 1.080 17 L CA 0.571 55.335 54.840 -0.125 0.000 0.768 17 L CB -0.156 41.881 42.059 -0.037 0.000 0.924 17 L HN 0.837 nan 8.230 nan 0.000 0.444 18 G N -1.649 106.998 108.800 -0.254 0.000 2.340 18 G HA2 0.354 4.314 3.960 -0.000 0.000 0.299 18 G HA3 0.354 4.314 3.960 -0.000 0.000 0.299 18 G C -1.977 172.705 174.900 -0.364 0.000 1.291 18 G CA -0.695 44.307 45.100 -0.164 0.000 0.841 18 G HN -0.179 nan 8.290 nan 0.000 0.500 19 F N 0.486 120.434 119.950 -0.004 0.000 2.493 19 F HA 0.599 5.126 4.527 -0.000 0.000 0.329 19 F C 0.816 176.640 175.800 0.039 0.000 1.126 19 F CA -0.608 57.400 58.000 0.014 0.000 0.937 19 F CB 2.548 41.554 39.000 0.011 0.000 1.146 19 F HN 0.648 nan 8.300 nan 0.000 0.442 20 G N 2.333 111.259 108.800 0.210 0.000 2.977 20 G HA2 0.472 4.432 3.960 -0.000 0.000 0.306 20 G HA3 0.472 4.432 3.960 -0.000 0.000 0.306 20 G C 0.538 175.547 174.900 0.182 0.000 0.885 20 G CA 0.088 45.289 45.100 0.168 0.000 1.649 20 G HN 1.114 nan 8.290 nan 0.000 0.514 21 G N 3.108 112.006 108.800 0.163 0.000 2.726 21 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.261 21 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.261 21 G C 1.203 176.211 174.900 0.180 0.000 1.352 21 G CA 0.789 45.977 45.100 0.147 0.000 0.906 21 G HN 2.019 nan 8.290 nan 0.000 0.566 22 M N -1.090 118.600 119.600 0.150 0.000 2.572 22 M HA -0.165 4.315 4.480 -0.000 0.000 0.227 22 M C 0.799 177.195 176.300 0.161 0.000 1.140 22 M CA 2.141 57.524 55.300 0.138 0.000 0.988 22 M CB -2.186 30.509 32.600 0.158 0.000 1.302 22 M HN 2.305 nan 8.290 nan 0.000 0.411 23 S N -2.156 113.684 115.700 0.234 0.000 2.569 23 S HA 0.681 5.150 4.470 -0.000 0.000 0.280 23 S C -0.617 174.119 174.600 0.225 0.000 1.111 23 S CA -1.192 57.141 58.200 0.221 0.000 0.887 23 S CB 1.942 65.295 63.200 0.256 0.000 1.095 23 S HN 0.429 nan 8.310 nan 0.000 0.476 24 E N 1.001 121.275 120.200 0.123 0.000 2.289 24 E HA 0.422 4.772 4.350 -0.000 0.000 0.278 24 E C -0.896 175.620 176.600 -0.140 0.000 1.032 24 E CA -0.643 55.661 56.400 -0.160 0.000 0.854 24 E CB 1.402 31.017 29.700 -0.141 0.000 1.046 24 E HN 0.446 nan 8.360 nan 0.000 0.409 25 V N 4.799 124.520 119.914 -0.320 0.000 2.394 25 V HA 0.176 4.296 4.120 -0.000 0.000 0.282 25 V C -0.042 175.860 176.094 -0.319 0.000 1.031 25 V CA -0.556 61.643 62.300 -0.168 0.000 0.881 25 V CB 0.836 32.610 31.823 -0.082 0.000 0.982 25 V HN 0.624 nan 8.190 nan 0.000 0.451 26 H N 3.539 122.549 119.070 -0.100 0.000 2.569 26 H HA 0.429 4.984 4.556 -0.000 0.000 0.357 26 H C -0.592 174.669 175.328 -0.112 0.000 1.153 26 H CA -0.901 55.079 56.048 -0.114 0.000 1.193 26 H CB 2.609 32.303 29.762 -0.112 0.000 1.602 26 H HN 0.468 nan 8.280 nan 0.000 0.523 27 L N 2.180 123.388 121.223 -0.025 0.000 2.410 27 L HA 0.416 4.756 4.340 -0.000 0.000 0.273 27 L C -0.244 176.564 176.870 -0.103 0.000 1.144 27 L CA 0.221 54.961 54.840 -0.166 0.000 0.863 27 L CB -0.238 41.668 42.059 -0.255 0.000 1.140 27 L HN 0.781 nan 8.230 nan 0.000 0.463 28 A N 5.449 128.200 122.820 -0.115 0.000 2.524 28 A HA 0.893 5.212 4.320 -0.000 0.000 0.286 28 A C -1.063 176.496 177.584 -0.042 0.000 1.203 28 A CA -0.838 51.161 52.037 -0.063 0.000 0.736 28 A CB 1.191 20.184 19.000 -0.013 0.000 1.322 28 A HN 0.699 nan 8.150 nan 0.000 0.424 29 R N 0.532 121.028 120.500 -0.006 0.000 2.561 29 R HA 0.416 4.756 4.340 -0.000 0.000 0.297 29 R C -1.724 174.585 176.300 0.016 0.000 0.969 29 R CA -0.424 55.678 56.100 0.002 0.000 0.879 29 R CB 1.455 31.735 30.300 -0.033 0.000 1.178 29 R HN 0.735 nan 8.270 nan 0.000 0.445 30 D N 5.488 125.900 120.400 0.020 0.000 2.339 30 D HA 0.089 4.729 4.640 -0.000 0.000 0.241 30 D C 0.641 176.871 176.300 -0.116 0.000 1.183 30 D CA -0.129 53.808 54.000 -0.106 0.000 0.859 30 D CB 1.098 41.896 40.800 -0.003 0.000 1.067 30 D HN 0.647 nan 8.370 nan 0.000 0.484 31 L N 3.480 124.591 121.223 -0.187 0.000 2.492 31 L HA 0.104 4.443 4.340 -0.000 0.000 0.223 31 L C 2.469 179.288 176.870 -0.085 0.000 1.132 31 L CA 0.116 54.862 54.840 -0.155 0.000 0.850 31 L CB 0.050 42.022 42.059 -0.145 0.000 0.966 31 L HN 0.279 nan 8.230 nan 0.000 0.454 32 R N 0.139 120.596 120.500 -0.072 0.000 2.100 32 R HA 0.070 4.410 4.340 -0.000 0.000 0.220 32 R C 1.625 178.003 176.300 0.130 0.000 1.091 32 R CA 0.898 57.007 56.100 0.015 0.000 0.986 32 R CB 0.178 30.448 30.300 -0.051 0.000 0.888 32 R HN 0.306 nan 8.270 nan 0.000 0.444 33 L N -0.047 121.248 121.223 0.120 0.000 2.728 33 L HA 0.179 4.519 4.340 -0.000 0.000 0.238 33 L C -0.647 176.332 176.870 0.183 0.000 1.143 33 L CA -0.341 54.552 54.840 0.088 0.000 0.937 33 L CB 0.224 42.285 42.059 0.003 0.000 1.225 33 L HN 0.224 nan 8.230 nan 0.000 0.507 34 H N 1.219 120.269 119.070 -0.034 0.000 2.499 34 H HA -0.191 4.364 4.556 -0.000 0.000 0.321 34 H C 0.120 175.448 175.328 0.000 0.000 1.026 34 H CA 0.542 56.580 56.048 -0.017 0.000 1.077 34 H CB -1.447 28.307 29.762 -0.013 0.000 1.612 34 H HN 0.542 nan 8.280 nan 0.000 0.374 35 R N -0.747 119.824 120.500 0.118 0.000 2.668 35 R HA 0.625 4.965 4.340 -0.000 0.000 0.272 35 R C -1.422 174.937 176.300 0.098 0.000 1.019 35 R CA -1.136 55.027 56.100 0.105 0.000 0.894 35 R CB 1.727 32.086 30.300 0.098 0.000 1.228 35 R HN -0.027 nan 8.270 nan 0.000 0.460 36 D N 1.394 121.856 120.400 0.103 0.000 2.350 36 D HA 0.366 5.006 4.640 -0.000 0.000 0.249 36 D C -0.226 176.152 176.300 0.130 0.000 1.119 36 D CA -0.005 54.022 54.000 0.045 0.000 0.886 36 D CB 1.697 42.479 40.800 -0.030 0.000 1.195 36 D HN 0.490 nan 8.370 nan 0.000 0.437 37 V N -1.230 118.732 119.914 0.080 0.000 3.007 37 V HA 0.905 5.025 4.120 -0.000 0.000 0.311 37 V C -0.714 175.411 176.094 0.052 0.000 1.120 37 V CA -1.346 61.065 62.300 0.184 0.000 0.980 37 V CB 1.743 33.747 31.823 0.301 0.000 1.033 37 V HN 0.548 nan 8.190 nan 0.000 0.429 38 A N 2.251 125.139 122.820 0.114 0.000 2.301 38 A HA 0.888 5.208 4.320 -0.000 0.000 0.312 38 A C -0.513 177.104 177.584 0.055 0.000 1.182 38 A CA -0.641 51.437 52.037 0.069 0.000 0.826 38 A CB 1.284 20.375 19.000 0.152 0.000 1.134 38 A HN 1.481 nan 8.150 nan 0.000 0.501 39 V N 2.355 122.297 119.914 0.046 0.000 2.588 39 V HA 0.427 4.547 4.120 -0.000 0.000 0.304 39 V C -0.044 176.117 176.094 0.112 0.000 1.042 39 V CA -0.745 61.578 62.300 0.040 0.000 0.877 39 V CB 1.681 33.471 31.823 -0.055 0.000 0.996 39 V HN 0.932 nan 8.190 nan 0.000 0.425 40 K N 2.870 123.368 120.400 0.163 0.000 2.185 40 K HA 0.762 5.082 4.320 -0.000 0.000 0.269 40 K C -1.414 175.439 176.600 0.421 0.000 0.987 40 K CA -0.457 55.983 56.287 0.255 0.000 0.865 40 K CB 1.746 34.373 32.500 0.211 0.000 1.090 40 K HN 0.529 nan 8.250 nan 0.000 0.450 41 V N 5.711 125.824 119.914 0.331 0.000 2.419 41 V HA 0.175 4.295 4.120 -0.000 0.000 0.287 41 V C -0.574 175.536 176.094 0.026 0.000 1.017 41 V CA -1.058 61.361 62.300 0.199 0.000 0.844 41 V CB 1.107 33.016 31.823 0.142 0.000 1.011 41 V HN 0.686 nan 8.190 nan 0.000 0.429 42 L N 5.299 126.308 121.223 -0.357 0.000 2.540 42 L HA 0.301 4.641 4.340 -0.000 0.000 0.276 42 L C 1.967 178.699 176.870 -0.230 0.000 1.212 42 L CA 1.497 56.035 54.840 -0.504 0.000 0.893 42 L CB 0.541 41.974 42.059 -1.043 0.000 1.138 42 L HN 0.840 nan 8.230 nan 0.000 0.491 43 R N 4.357 124.772 120.500 -0.141 0.000 2.190 43 R HA -0.057 4.282 4.340 -0.000 0.000 0.255 43 R C 1.563 177.795 176.300 -0.114 0.000 1.143 43 R CA 3.610 59.654 56.100 -0.092 0.000 0.965 43 R CB -1.728 28.511 30.300 -0.103 0.000 0.889 43 R HN 1.816 nan 8.270 nan 0.000 0.448 44 A N -2.572 120.143 122.820 -0.176 0.000 3.533 44 A HA -0.194 4.125 4.320 -0.000 0.000 0.196 44 A C 1.619 179.094 177.584 -0.181 0.000 1.294 44 A CA 1.042 52.986 52.037 -0.155 0.000 1.180 44 A CB -1.344 17.601 19.000 -0.093 0.000 0.828 44 A HN 0.614 nan 8.150 nan 0.000 0.401 45 D N 1.471 121.771 120.400 -0.166 0.000 2.103 45 D HA -0.180 4.460 4.640 -0.000 0.000 0.190 45 D C 1.819 177.954 176.300 -0.276 0.000 0.997 45 D CA 1.833 55.723 54.000 -0.183 0.000 0.833 45 D CB -0.650 40.054 40.800 -0.159 0.000 0.961 45 D HN 0.387 nan 8.370 nan 0.000 0.447 46 L N 1.226 122.230 121.223 -0.365 0.000 2.137 46 L HA -0.169 4.171 4.340 -0.000 0.000 0.213 46 L C 2.670 179.281 176.870 -0.431 0.000 1.085 46 L CA 1.494 55.978 54.840 -0.594 0.000 0.760 46 L CB -1.623 40.072 42.059 -0.606 0.000 0.893 46 L HN 0.110 nan 8.230 nan 0.000 0.434 47 A N -1.037 121.557 122.820 -0.375 0.000 2.172 47 A HA -0.177 4.142 4.320 -0.000 0.000 0.216 47 A C 2.415 179.627 177.584 -0.619 0.000 1.154 47 A CA 1.069 52.809 52.037 -0.496 0.000 0.701 47 A CB -0.369 18.390 19.000 -0.402 0.000 0.789 47 A HN 0.263 nan 8.150 nan 0.000 0.465 48 R N 0.456 120.741 120.500 -0.359 0.000 2.127 48 R HA 0.037 4.377 4.340 -0.000 0.000 0.217 48 R C -0.436 175.776 176.300 -0.146 0.000 1.074 48 R CA 0.539 56.493 56.100 -0.243 0.000 0.991 48 R CB -0.377 29.846 30.300 -0.128 0.000 0.895 48 R HN 0.360 nan 8.270 nan 0.000 0.450 49 D N 0.373 120.728 120.400 -0.075 0.000 2.346 49 D HA 0.070 4.710 4.640 -0.000 0.000 0.260 49 D C -1.778 174.651 176.300 0.215 0.000 1.252 49 D CA -1.699 52.388 54.000 0.146 0.000 0.895 49 D CB 1.474 42.499 40.800 0.376 0.000 1.097 49 D HN -0.012 nan 8.370 nan 0.000 0.489 50 P HA -0.226 nan 4.420 nan 0.000 0.214 50 P C 1.494 178.947 177.300 0.255 0.000 1.163 50 P CA 1.030 64.349 63.100 0.365 0.000 0.889 50 P CB 0.112 31.966 31.700 0.257 0.000 0.790 51 S N -1.842 113.933 115.700 0.125 0.000 2.434 51 S HA -0.282 4.187 4.470 -0.000 0.000 0.250 51 S C 1.653 176.168 174.600 -0.141 0.000 1.102 51 S CA 1.848 60.008 58.200 -0.066 0.000 1.104 51 S CB -1.029 62.048 63.200 -0.205 0.000 0.957 51 S HN -0.004 nan 8.310 nan 0.000 0.456 52 F N -0.686 119.321 119.950 0.094 0.000 2.188 52 F HA 0.220 4.746 4.527 -0.000 0.000 0.289 52 F C 2.188 178.108 175.800 0.200 0.000 1.082 52 F CA 0.758 58.819 58.000 0.101 0.000 1.282 52 F CB -1.221 37.785 39.000 0.010 0.000 1.060 52 F HN 0.168 nan 8.300 nan 0.000 0.493 53 Y N 1.028 121.481 120.300 0.256 0.000 2.003 53 Y HA -0.399 4.151 4.550 -0.000 0.000 0.261 53 Y C 2.400 178.415 175.900 0.192 0.000 1.211 53 Y CA 1.787 59.993 58.100 0.177 0.000 1.098 53 Y CB -0.549 37.980 38.460 0.115 0.000 0.925 53 Y HN -0.030 nan 8.280 nan 0.000 0.498 54 L N -0.877 120.557 121.223 0.351 0.000 2.056 54 L HA -0.218 4.121 4.340 -0.000 0.000 0.207 54 L C 2.404 179.364 176.870 0.150 0.000 1.078 54 L CA 1.222 56.165 54.840 0.171 0.000 0.749 54 L CB -0.621 41.492 42.059 0.090 0.000 0.901 54 L HN 0.158 nan 8.230 nan 0.000 0.433 55 R N -0.865 119.722 120.500 0.145 0.000 2.241 55 R HA -0.149 4.191 4.340 -0.000 0.000 0.224 55 R C 2.084 178.493 176.300 0.181 0.000 1.101 55 R CA 1.104 57.270 56.100 0.111 0.000 0.995 55 R CB -0.086 30.242 30.300 0.047 0.000 0.870 55 R HN 0.215 nan 8.270 nan 0.000 0.463 56 F N 0.255 120.278 119.950 0.122 0.000 2.188 56 F HA 0.022 4.549 4.527 -0.000 0.000 0.289 56 F C 2.414 178.268 175.800 0.089 0.000 1.082 56 F CA 1.035 59.110 58.000 0.125 0.000 1.282 56 F CB -0.087 39.015 39.000 0.169 0.000 1.060 56 F HN -0.232 nan 8.300 nan 0.000 0.493 57 R N 0.338 120.983 120.500 0.242 0.000 2.097 57 R HA -0.211 4.129 4.340 -0.000 0.000 0.236 57 R C 2.555 178.850 176.300 -0.009 0.000 1.135 57 R CA 2.064 58.214 56.100 0.084 0.000 0.934 57 R CB -0.492 29.853 30.300 0.075 0.000 0.846 57 R HN 0.143 nan 8.270 nan 0.000 0.431 58 R N 0.347 120.857 120.500 0.016 0.000 2.139 58 R HA -0.203 4.136 4.340 -0.000 0.000 0.243 58 R C 2.102 178.382 176.300 -0.032 0.000 1.145 58 R CA 1.939 58.035 56.100 -0.006 0.000 0.976 58 R CB -0.188 30.117 30.300 0.009 0.000 0.866 58 R HN 0.421 nan 8.270 nan 0.000 0.449 59 E N -0.266 119.900 120.200 -0.056 0.000 2.021 59 E HA -0.248 4.102 4.350 -0.000 0.000 0.200 59 E C 1.837 178.365 176.600 -0.119 0.000 1.015 59 E CA 1.545 57.892 56.400 -0.089 0.000 0.824 59 E CB -0.169 29.425 29.700 -0.177 0.000 0.762 59 E HN 0.432 nan 8.360 nan 0.000 0.454 60 A N 0.860 123.562 122.820 -0.197 0.000 1.903 60 A HA -0.322 3.998 4.320 -0.000 0.000 0.219 60 A C 2.086 179.611 177.584 -0.099 0.000 1.191 60 A CA 2.173 54.111 52.037 -0.166 0.000 0.638 60 A CB -0.813 18.081 19.000 -0.178 0.000 0.823 60 A HN 0.400 nan 8.150 nan 0.000 0.451 61 Q N -0.774 118.982 119.800 -0.073 0.000 2.084 61 Q HA -0.209 4.130 4.340 -0.000 0.000 0.202 61 Q C 2.025 177.991 176.000 -0.057 0.000 0.978 61 Q CA 1.735 57.508 55.803 -0.052 0.000 0.844 61 Q CB -0.304 28.413 28.738 -0.036 0.000 0.898 61 Q HN 0.827 nan 8.270 nan 0.000 0.426 62 N N 0.309 118.976 118.700 -0.055 0.000 2.080 62 N HA -0.142 4.598 4.740 -0.000 0.000 0.189 62 N C 1.761 177.195 175.510 -0.127 0.000 1.036 62 N CA 0.996 54.011 53.050 -0.057 0.000 0.846 62 N CB -0.134 38.350 38.487 -0.004 0.000 1.015 62 N HN 0.217 nan 8.380 nan 0.000 0.423 63 A N 1.360 124.093 122.820 -0.145 0.000 1.842 63 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 63 A C 2.333 179.802 177.584 -0.191 0.000 1.206 63 A CA 2.154 54.045 52.037 -0.243 0.000 0.630 63 A CB -1.459 17.444 19.000 -0.161 0.000 0.839 63 A HN 0.353 nan 8.150 nan 0.000 0.447 64 A N -0.440 122.311 122.820 -0.115 0.000 1.958 64 A HA 0.036 4.356 4.320 -0.000 0.000 0.221 64 A C 2.304 179.859 177.584 -0.049 0.000 1.178 64 A CA 2.415 54.413 52.037 -0.064 0.000 0.642 64 A CB -1.071 17.909 19.000 -0.034 0.000 0.816 64 A HN 1.399 nan 8.150 nan 0.000 0.453 65 A N -1.423 121.357 122.820 -0.067 0.000 2.255 65 A HA 0.427 4.747 4.320 -0.000 0.000 0.206 65 A C 0.601 178.143 177.584 -0.068 0.000 1.193 65 A CA 0.290 52.294 52.037 -0.054 0.000 0.794 65 A CB -0.431 18.535 19.000 -0.056 0.000 0.794 65 A HN 0.418 nan 8.150 nan 0.000 0.481 66 L N 1.009 122.183 121.223 -0.081 0.000 2.349 66 L HA 0.369 4.708 4.340 -0.000 0.000 0.278 66 L C -0.718 176.251 176.870 0.165 0.000 0.996 66 L CA -0.796 54.045 54.840 0.002 0.000 0.825 66 L CB 1.777 43.740 42.059 -0.161 0.000 1.243 66 L HN 0.366 nan 8.230 nan 0.000 0.412 67 N N 2.732 121.659 118.700 0.379 0.000 2.346 67 N HA 0.502 5.242 4.740 -0.000 0.000 0.289 67 N C -1.297 174.258 175.510 0.076 0.000 1.027 67 N CA -0.391 52.782 53.050 0.204 0.000 0.864 67 N CB 1.393 39.943 38.487 0.105 0.000 1.370 67 N HN 0.561 nan 8.380 nan 0.000 0.481 68 H N 2.598 121.579 119.070 -0.149 0.000 3.121 68 H HA 0.299 4.855 4.556 -0.000 0.000 0.337 68 H C -2.678 172.552 175.328 -0.162 0.000 1.198 68 H CA -1.089 54.749 56.048 -0.349 0.000 1.274 68 H CB 2.435 31.883 29.762 -0.524 0.000 1.954 68 H HN 0.455 nan 8.280 nan 0.000 0.531 69 P HA 0.074 nan 4.420 nan 0.000 0.237 69 P C 0.576 177.961 177.300 0.141 0.000 1.178 69 P CA 0.886 64.038 63.100 0.087 0.000 0.766 69 P CB 0.203 31.893 31.700 -0.016 0.000 0.876 70 A N -0.770 122.213 122.820 0.272 0.000 2.348 70 A HA 0.312 4.632 4.320 -0.000 0.000 0.224 70 A C 0.885 178.442 177.584 -0.046 0.000 1.227 70 A CA -0.040 52.015 52.037 0.030 0.000 0.885 70 A CB -0.230 18.727 19.000 -0.072 0.000 0.933 70 A HN 0.123 nan 8.150 nan 0.000 0.506 71 I N 0.359 120.926 120.570 -0.005 0.000 2.509 71 I HA 0.253 4.423 4.170 -0.000 0.000 0.293 71 I C -0.423 175.697 176.117 0.004 0.000 1.020 71 I CA -1.052 60.255 61.300 0.012 0.000 1.088 71 I CB 2.295 40.293 38.000 -0.004 0.000 1.267 71 I HN -0.182 nan 8.210 nan 0.000 0.430 72 V N 5.368 125.287 119.914 0.009 0.000 2.694 72 V HA 0.066 4.186 4.120 -0.000 0.000 0.306 72 V C 0.823 176.853 176.094 -0.106 0.000 1.054 72 V CA -0.068 62.209 62.300 -0.038 0.000 1.161 72 V CB 0.842 32.659 31.823 -0.011 0.000 0.916 72 V HN 0.837 nan 8.190 nan 0.000 0.490 73 A N 5.516 128.228 122.820 -0.180 0.000 2.322 73 A HA 0.649 4.969 4.320 -0.000 0.000 0.269 73 A C -0.366 176.987 177.584 -0.385 0.000 1.094 73 A CA -0.423 51.461 52.037 -0.253 0.000 0.807 73 A CB 0.800 19.653 19.000 -0.245 0.000 1.047 73 A HN 0.665 nan 8.150 nan 0.000 0.487 74 V N 2.044 121.811 119.914 -0.246 0.000 2.398 74 V HA 0.209 4.328 4.120 -0.000 0.000 0.286 74 V C -0.080 176.000 176.094 -0.023 0.000 1.026 74 V CA 0.074 62.263 62.300 -0.184 0.000 0.868 74 V CB 0.656 32.426 31.823 -0.087 0.000 0.982 74 V HN 0.978 nan 8.190 nan 0.000 0.443 75 Y N 1.491 121.820 120.300 0.049 0.000 2.458 75 Y HA 0.324 4.874 4.550 -0.000 0.000 0.254 75 Y C 0.702 176.648 175.900 0.078 0.000 1.120 75 Y CA -0.351 57.791 58.100 0.070 0.000 1.282 75 Y CB 1.115 39.637 38.460 0.102 0.000 1.109 75 Y HN 0.635 nan 8.280 nan 0.000 0.526 76 D N -1.108 119.411 120.400 0.199 0.000 2.898 76 D HA 0.070 4.710 4.640 -0.000 0.000 0.254 76 D C -1.471 174.876 176.300 0.077 0.000 1.107 76 D CA -0.137 53.953 54.000 0.150 0.000 0.729 76 D CB 1.640 42.576 40.800 0.227 0.000 1.734 76 D HN -0.144 nan 8.370 nan 0.000 0.452 77 T N 0.680 115.249 114.554 0.025 0.000 2.916 77 T HA 0.818 5.168 4.350 -0.000 0.000 0.298 77 T C -0.318 174.243 174.700 -0.231 0.000 1.031 77 T CA 0.155 62.208 62.100 -0.079 0.000 0.993 77 T CB 1.131 69.957 68.868 -0.070 0.000 1.045 77 T HN 0.488 nan 8.240 nan 0.000 0.454 78 G N 2.131 110.484 108.800 -0.745 0.000 2.921 78 G HA2 0.726 4.686 3.960 -0.000 0.000 0.291 78 G HA3 0.726 4.686 3.960 -0.000 0.000 0.291 78 G C -1.750 172.638 174.900 -0.854 0.000 1.370 78 G CA -0.870 43.768 45.100 -0.769 0.000 0.847 78 G HN 0.678 nan 8.290 nan 0.000 0.532 79 E N -0.218 119.733 120.200 -0.415 0.000 2.316 79 E HA 0.530 4.880 4.350 -0.000 0.000 0.254 79 E C -0.255 176.403 176.600 0.097 0.000 0.902 79 E CA -0.738 55.575 56.400 -0.145 0.000 0.801 79 E CB 2.027 31.727 29.700 -0.001 0.000 1.270 79 E HN 0.674 nan 8.360 nan 0.000 0.414 80 A N 2.991 126.015 122.820 0.339 0.000 2.386 80 A HA 0.231 4.551 4.320 -0.000 0.000 0.248 80 A C 0.076 177.754 177.584 0.157 0.000 1.082 80 A CA -0.249 51.969 52.037 0.301 0.000 0.789 80 A CB 0.568 19.754 19.000 0.311 0.000 1.025 80 A HN 0.533 nan 8.150 nan 0.000 0.490 81 E N 1.009 121.279 120.200 0.117 0.000 2.092 81 E HA 0.397 4.747 4.350 -0.000 0.000 0.271 81 E C -0.296 176.340 176.600 0.059 0.000 0.919 81 E CA -0.052 56.394 56.400 0.077 0.000 0.760 81 E CB 1.344 31.083 29.700 0.065 0.000 1.106 81 E HN 0.820 nan 8.360 nan 0.000 0.408 82 T N 0.613 115.194 114.554 0.044 0.000 2.940 82 T HA 0.485 4.835 4.350 -0.000 0.000 0.288 82 T C -1.974 172.737 174.700 0.019 0.000 1.045 82 T CA -1.952 60.166 62.100 0.030 0.000 1.018 82 T CB 1.752 70.633 68.868 0.022 0.000 1.151 82 T HN -0.021 nan 8.240 nan 0.000 0.529 83 P HA 0.058 nan 4.420 nan 0.000 0.216 83 P C 0.700 178.002 177.300 0.003 0.000 1.153 83 P CA 1.149 64.254 63.100 0.008 0.000 0.858 83 P CB -0.257 31.447 31.700 0.006 0.000 0.789 84 A N -0.292 122.527 122.820 -0.001 0.000 3.033 84 A HA 0.506 4.826 4.320 -0.000 0.000 0.250 84 A C 1.051 178.628 177.584 -0.012 0.000 1.633 84 A CA 0.287 52.319 52.037 -0.009 0.000 1.290 84 A CB -1.656 17.335 19.000 -0.014 0.000 1.048 84 A HN 0.313 nan 8.150 nan 0.000 0.648 85 G N 0.693 109.491 108.800 -0.003 0.000 2.752 85 G HA2 -0.161 3.798 3.960 -0.000 0.000 0.234 85 G HA3 -0.161 3.798 3.960 -0.000 0.000 0.234 85 G C -2.989 171.919 174.900 0.013 0.000 1.367 85 G CA -0.387 44.714 45.100 0.000 0.000 0.879 85 G HN 0.462 nan 8.290 nan 0.000 0.563 86 P HA 0.548 nan 4.420 nan 0.000 0.278 86 P C -0.095 177.213 177.300 0.013 0.000 1.238 86 P CA -0.277 62.849 63.100 0.044 0.000 0.794 86 P CB 0.834 32.580 31.700 0.077 0.000 0.955 87 L N -0.235 121.013 121.223 0.042 0.000 2.518 87 L HA 0.611 4.951 4.340 -0.000 0.000 0.262 87 L C -3.069 173.828 176.870 0.046 0.000 0.982 87 L CA -2.672 52.167 54.840 -0.001 0.000 0.873 87 L CB 1.988 44.044 42.059 -0.005 0.000 1.198 87 L HN 0.059 nan 8.230 nan 0.000 0.427 88 P HA 0.140 nan 4.420 nan 0.000 0.265 88 P C -1.447 175.936 177.300 0.138 0.000 1.187 88 P CA 0.628 63.731 63.100 0.004 0.000 0.766 88 P CB 0.202 31.939 31.700 0.062 0.000 0.820 89 Y N 0.396 120.887 120.300 0.319 0.000 2.615 89 Y HA 0.817 5.367 4.550 -0.000 0.000 0.341 89 Y C -1.175 174.875 175.900 0.250 0.000 1.089 89 Y CA -1.618 56.682 58.100 0.334 0.000 1.049 89 Y CB 1.139 39.654 38.460 0.091 0.000 1.296 89 Y HN 0.105 nan 8.280 nan 0.000 0.470 90 I N 2.343 123.143 120.570 0.384 0.000 2.512 90 I HA 0.412 4.582 4.170 -0.000 0.000 0.287 90 I C -1.298 174.883 176.117 0.107 0.000 1.069 90 I CA -1.096 60.278 61.300 0.123 0.000 1.056 90 I CB 2.229 40.181 38.000 -0.079 0.000 1.229 90 I HN 0.479 nan 8.210 nan 0.000 0.429 91 V N 7.154 127.109 119.914 0.068 0.000 2.383 91 V HA 0.483 4.603 4.120 -0.000 0.000 0.275 91 V C 0.149 176.257 176.094 0.024 0.000 1.036 91 V CA -0.159 62.156 62.300 0.026 0.000 0.889 91 V CB 1.145 32.972 31.823 0.007 0.000 0.985 91 V HN 0.654 nan 8.190 nan 0.000 0.459 92 M N 2.313 121.899 119.600 -0.023 0.000 2.644 92 M HA 0.472 4.952 4.480 -0.000 0.000 0.304 92 M C -0.001 176.139 176.300 -0.268 0.000 1.215 92 M CA -0.644 54.531 55.300 -0.208 0.000 0.871 92 M CB 2.012 34.540 32.600 -0.119 0.000 1.740 92 M HN 0.524 nan 8.290 nan 0.000 0.464 93 E N 1.452 121.257 120.200 -0.659 0.000 2.829 93 E HA -0.136 4.214 4.350 -0.000 0.000 0.264 93 E C -1.602 175.017 176.600 0.033 0.000 0.922 93 E CA 0.692 56.892 56.400 -0.334 0.000 0.960 93 E CB 0.511 30.042 29.700 -0.281 0.000 0.918 93 E HN 0.530 nan 8.360 nan 0.000 0.497 94 Y N 3.285 123.613 120.300 0.048 0.000 2.320 94 Y HA 0.361 4.911 4.550 -0.000 0.000 0.324 94 Y C -0.747 175.174 175.900 0.036 0.000 1.190 94 Y CA -0.956 57.171 58.100 0.045 0.000 1.215 94 Y CB 0.974 39.481 38.460 0.078 0.000 1.221 94 Y HN 0.152 nan 8.280 nan 0.000 0.486 95 V N 5.747 125.364 119.914 -0.495 0.000 2.349 95 V HA 0.109 4.229 4.120 -0.000 0.000 0.284 95 V C -0.807 174.787 176.094 -0.834 0.000 1.014 95 V CA -0.907 61.063 62.300 -0.550 0.000 0.826 95 V CB 1.102 32.805 31.823 -0.201 0.000 1.009 95 V HN 0.735 nan 8.190 nan 0.000 0.431 96 D N 3.940 123.764 120.400 -0.960 0.000 2.383 96 D HA 0.548 5.187 4.640 -0.000 0.000 0.245 96 D C 0.462 176.634 176.300 -0.213 0.000 1.263 96 D CA 1.244 54.935 54.000 -0.515 0.000 0.936 96 D CB 0.795 41.410 40.800 -0.309 0.000 1.053 96 D HN 0.793 nan 8.370 nan 0.000 0.507 97 G N 0.993 109.719 108.800 -0.124 0.000 2.450 97 G HA2 0.485 4.445 3.960 -0.000 0.000 0.273 97 G HA3 0.485 4.445 3.960 -0.000 0.000 0.273 97 G C -1.006 173.880 174.900 -0.024 0.000 1.221 97 G CA 0.008 45.071 45.100 -0.062 0.000 0.900 97 G HN 0.582 nan 8.290 nan 0.000 0.483 98 V N -2.978 116.926 119.914 -0.017 0.000 3.167 98 V HA 0.925 5.044 4.120 -0.000 0.000 0.310 98 V C -0.180 175.910 176.094 -0.006 0.000 1.207 98 V CA -0.661 61.639 62.300 -0.000 0.000 1.059 98 V CB 1.240 33.070 31.823 0.012 0.000 1.079 98 V HN 1.007 nan 8.190 nan 0.000 0.446 99 T N 1.749 116.304 114.554 0.002 0.000 2.875 99 T HA 0.468 4.818 4.350 -0.000 0.000 0.284 99 T C 0.997 175.692 174.700 -0.008 0.000 0.995 99 T CA -0.357 61.738 62.100 -0.008 0.000 1.060 99 T CB 1.456 70.322 68.868 -0.004 0.000 0.967 99 T HN 0.614 nan 8.240 nan 0.000 0.476 100 L N 1.808 123.015 121.223 -0.026 0.000 2.123 100 L HA -0.208 4.132 4.340 -0.000 0.000 0.217 100 L C 2.666 179.529 176.870 -0.012 0.000 1.081 100 L CA 1.813 56.636 54.840 -0.029 0.000 0.772 100 L CB -0.780 41.244 42.059 -0.058 0.000 0.890 100 L HN 0.656 nan 8.230 nan 0.000 0.437 101 R N -0.585 119.907 120.500 -0.014 0.000 2.070 101 R HA -0.172 4.168 4.340 -0.000 0.000 0.233 101 R C 1.919 178.253 176.300 0.057 0.000 1.137 101 R CA 1.885 57.994 56.100 0.015 0.000 0.945 101 R CB -0.206 30.098 30.300 0.005 0.000 0.845 101 R HN 0.442 nan 8.270 nan 0.000 0.430 102 D N 0.707 121.137 120.400 0.050 0.000 2.097 102 D HA -0.175 4.464 4.640 -0.000 0.000 0.195 102 D C 1.984 178.344 176.300 0.100 0.000 0.989 102 D CA 0.970 55.025 54.000 0.091 0.000 0.827 102 D CB -0.350 40.488 40.800 0.064 0.000 0.966 102 D HN 0.197 nan 8.370 nan 0.000 0.456 103 I N 1.031 121.631 120.570 0.050 0.000 2.091 103 I HA -0.250 3.919 4.170 -0.000 0.000 0.240 103 I C 2.605 178.742 176.117 0.032 0.000 1.046 103 I CA 0.933 62.250 61.300 0.029 0.000 1.306 103 I CB -1.347 36.657 38.000 0.006 0.000 1.018 103 I HN -0.040 nan 8.210 nan 0.000 0.404 104 V N 0.486 120.424 119.914 0.039 0.000 2.332 104 V HA -0.321 3.799 4.120 -0.000 0.000 0.248 104 V C 2.643 178.773 176.094 0.059 0.000 1.055 104 V CA 2.299 64.619 62.300 0.034 0.000 1.038 104 V CB -1.011 30.834 31.823 0.038 0.000 0.651 104 V HN 0.500 nan 8.190 nan 0.000 0.450 105 H N 0.669 119.744 119.070 0.008 0.000 2.390 105 H HA -0.156 4.399 4.556 -0.000 0.000 0.298 105 H C 2.144 177.477 175.328 0.009 0.000 1.106 105 H CA 2.465 58.520 56.048 0.013 0.000 1.297 105 H CB -0.062 29.712 29.762 0.020 0.000 1.375 105 H HN 0.520 nan 8.280 nan 0.000 0.509 106 T N -0.861 113.653 114.554 -0.067 0.000 3.039 106 T HA 0.035 4.384 4.350 -0.000 0.000 0.250 106 T C 1.594 176.247 174.700 -0.077 0.000 1.052 106 T CA 0.540 62.567 62.100 -0.121 0.000 1.125 106 T CB 0.232 69.079 68.868 -0.035 0.000 0.908 106 T HN 0.193 nan 8.240 nan 0.000 0.473 107 E N 1.283 121.459 120.200 -0.041 0.000 2.076 107 E HA 0.336 4.686 4.350 -0.000 0.000 0.190 107 E C 1.554 178.132 176.600 -0.037 0.000 0.979 107 E CA 0.942 57.323 56.400 -0.031 0.000 0.807 107 E CB -0.669 29.019 29.700 -0.020 0.000 0.761 107 E HN 0.589 nan 8.360 nan 0.000 0.454 108 G N 0.490 109.264 108.800 -0.043 0.000 2.451 108 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.208 108 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.208 108 G C -2.541 172.325 174.900 -0.057 0.000 1.248 108 G CA -0.496 44.577 45.100 -0.044 0.000 0.989 108 G HN 0.090 nan 8.290 nan 0.000 0.559 109 P HA 0.471 nan 4.420 nan 0.000 0.272 109 P C 0.284 177.544 177.300 -0.067 0.000 1.240 109 P CA -0.127 62.891 63.100 -0.135 0.000 0.791 109 P CB 0.389 31.904 31.700 -0.309 0.000 0.978 110 M N -1.725 117.839 119.600 -0.060 0.000 2.654 110 M HA 0.511 4.991 4.480 -0.000 0.000 0.310 110 M C -0.359 175.923 176.300 -0.029 0.000 1.211 110 M CA -0.774 54.505 55.300 -0.035 0.000 0.947 110 M CB 0.508 33.089 32.600 -0.033 0.000 1.647 110 M HN 0.085 nan 8.290 nan 0.000 0.481 111 T N 0.571 115.112 114.554 -0.021 0.000 2.923 111 T HA 0.036 4.386 4.350 -0.000 0.000 0.304 111 T C -2.038 172.638 174.700 -0.039 0.000 1.044 111 T CA -0.722 61.364 62.100 -0.023 0.000 1.141 111 T CB -0.307 68.540 68.868 -0.036 0.000 1.023 111 T HN 0.506 nan 8.240 nan 0.000 0.533 112 P HA -0.245 nan 4.420 nan 0.000 0.216 112 P C 2.001 179.248 177.300 -0.089 0.000 1.167 112 P CA 2.443 65.512 63.100 -0.053 0.000 0.914 112 P CB -0.211 31.463 31.700 -0.043 0.000 0.793 113 K N 0.158 120.487 120.400 -0.117 0.000 2.032 113 K HA -0.287 4.032 4.320 -0.000 0.000 0.218 113 K C 2.244 178.743 176.600 -0.168 0.000 1.054 113 K CA 2.611 58.776 56.287 -0.204 0.000 0.941 113 K CB -1.792 30.604 32.500 -0.174 0.000 0.720 113 K HN 0.117 nan 8.250 nan 0.000 0.449 114 R N -0.546 119.898 120.500 -0.093 0.000 2.070 114 R HA -0.028 4.312 4.340 -0.000 0.000 0.233 114 R C 2.741 179.015 176.300 -0.043 0.000 1.137 114 R CA 1.626 57.692 56.100 -0.056 0.000 0.945 114 R CB -0.565 29.711 30.300 -0.039 0.000 0.845 114 R HN 0.509 nan 8.270 nan 0.000 0.430 115 A N 1.262 124.055 122.820 -0.045 0.000 1.948 115 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 115 A C 2.027 179.598 177.584 -0.022 0.000 1.177 115 A CA 1.484 53.499 52.037 -0.035 0.000 0.636 115 A CB -0.568 18.407 19.000 -0.042 0.000 0.815 115 A HN 0.290 nan 8.150 nan 0.000 0.449 116 I N 0.929 121.483 120.570 -0.027 0.000 2.076 116 I HA -0.295 3.875 4.170 -0.000 0.000 0.237 116 I C 2.663 178.819 176.117 0.064 0.000 1.059 116 I CA 2.131 63.441 61.300 0.017 0.000 1.317 116 I CB -1.869 36.137 38.000 0.009 0.000 1.037 116 I HN 0.708 nan 8.210 nan 0.000 0.398 117 E N 1.313 121.567 120.200 0.089 0.000 2.077 117 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 117 E C 2.235 178.859 176.600 0.041 0.000 0.989 117 E CA 1.436 57.904 56.400 0.113 0.000 0.800 117 E CB -0.802 28.985 29.700 0.146 0.000 0.746 117 E HN 0.301 nan 8.360 nan 0.000 0.452 118 V N 1.321 121.244 119.914 0.015 0.000 2.287 118 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 118 V C 2.409 178.494 176.094 -0.015 0.000 1.053 118 V CA 1.855 64.152 62.300 -0.006 0.000 1.027 118 V CB -0.430 31.382 31.823 -0.017 0.000 0.646 118 V HN 0.180 nan 8.190 nan 0.000 0.447 119 I N 0.358 120.920 120.570 -0.013 0.000 2.286 119 I HA -0.113 4.056 4.170 -0.000 0.000 0.245 119 I C 2.559 178.663 176.117 -0.021 0.000 1.104 119 I CA 1.451 62.738 61.300 -0.023 0.000 1.397 119 I CB -0.841 37.148 38.000 -0.019 0.000 1.072 119 I HN 0.187 nan 8.210 nan 0.000 0.417 120 A N 0.429 123.246 122.820 -0.004 0.000 1.927 120 A HA -0.326 3.994 4.320 -0.000 0.000 0.220 120 A C 1.981 179.556 177.584 -0.015 0.000 1.185 120 A CA 2.581 54.613 52.037 -0.008 0.000 0.639 120 A CB -0.978 18.030 19.000 0.015 0.000 0.820 120 A HN 0.405 nan 8.150 nan 0.000 0.451 121 D N -0.245 120.149 120.400 -0.009 0.000 2.097 121 D HA -0.016 4.624 4.640 -0.000 0.000 0.195 121 D C 2.275 178.552 176.300 -0.039 0.000 0.989 121 D CA 1.668 55.661 54.000 -0.011 0.000 0.827 121 D CB -0.540 40.257 40.800 -0.005 0.000 0.966 121 D HN 0.446 nan 8.370 nan 0.000 0.456 122 A N 0.365 123.154 122.820 -0.052 0.000 1.948 122 A HA -0.251 4.069 4.320 -0.000 0.000 0.220 122 A C 2.469 180.000 177.584 -0.088 0.000 1.177 122 A CA 1.653 53.641 52.037 -0.082 0.000 0.636 122 A CB -1.107 17.842 19.000 -0.085 0.000 0.815 122 A HN 0.399 nan 8.150 nan 0.000 0.449 123 C N -0.631 118.633 119.300 -0.060 0.000 2.393 123 C HA -0.204 4.256 4.460 -0.000 0.000 0.276 123 C C 2.882 177.843 174.990 -0.048 0.000 1.215 123 C CA 1.211 60.200 59.018 -0.048 0.000 1.743 123 C CB -1.613 26.104 27.740 -0.039 0.000 2.044 123 C HN 0.701 nan 8.230 nan 0.000 0.464 124 Q N 1.243 121.026 119.800 -0.028 0.000 2.045 124 Q HA -0.214 4.126 4.340 -0.000 0.000 0.206 124 Q C 2.593 178.547 176.000 -0.077 0.000 0.991 124 Q CA 1.950 57.766 55.803 0.021 0.000 0.851 124 Q CB -0.616 28.174 28.738 0.087 0.000 0.911 124 Q HN 0.748 nan 8.270 nan 0.000 0.418 125 A N 1.703 124.363 122.820 -0.266 0.000 1.869 125 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 125 A C 2.148 179.623 177.584 -0.182 0.000 1.203 125 A CA 1.519 53.302 52.037 -0.423 0.000 0.638 125 A CB -0.841 17.990 19.000 -0.283 0.000 0.831 125 A HN 0.289 nan 8.150 nan 0.000 0.450 126 L N -0.385 120.726 121.223 -0.188 0.000 2.042 126 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 126 L C 2.310 178.819 176.870 -0.603 0.000 1.076 126 L CA 2.336 56.975 54.840 -0.334 0.000 0.749 126 L CB -1.746 40.170 42.059 -0.239 0.000 0.893 126 L HN 0.507 nan 8.230 nan 0.000 0.432 127 N N -0.213 118.344 118.700 -0.239 0.000 2.058 127 N HA -0.237 4.503 4.740 -0.000 0.000 0.191 127 N C 1.837 177.357 175.510 0.017 0.000 1.037 127 N CA 1.282 54.292 53.050 -0.066 0.000 0.848 127 N CB -0.403 38.133 38.487 0.082 0.000 1.021 127 N HN 0.227 nan 8.380 nan 0.000 0.422 128 F N 0.658 120.575 119.950 -0.056 0.000 2.087 128 F HA -0.295 4.232 4.527 -0.000 0.000 0.299 128 F C 2.682 178.481 175.800 -0.001 0.000 1.100 128 F CA 1.828 59.845 58.000 0.028 0.000 1.226 128 F CB -0.596 38.487 39.000 0.138 0.000 0.983 128 F HN 0.051 nan 8.300 nan 0.000 0.479 129 S N -0.413 115.234 115.700 -0.088 0.000 2.359 129 S HA -0.320 4.150 4.470 -0.000 0.000 0.222 129 S C 1.820 176.385 174.600 -0.058 0.000 1.038 129 S CA 2.055 60.193 58.200 -0.103 0.000 1.051 129 S CB -0.865 62.390 63.200 0.092 0.000 0.944 129 S HN 0.693 nan 8.310 nan 0.000 0.433 130 H N 0.608 119.692 119.070 0.023 0.000 2.319 130 H HA -0.108 4.448 4.556 -0.000 0.000 0.297 130 H C 2.554 177.862 175.328 -0.035 0.000 1.097 130 H CA 1.761 57.815 56.048 0.011 0.000 1.285 130 H CB -0.233 29.549 29.762 0.033 0.000 1.368 130 H HN 0.521 nan 8.280 nan 0.000 0.495 131 Q N 0.370 120.207 119.800 0.063 0.000 2.234 131 Q HA -0.143 4.197 4.340 -0.000 0.000 0.206 131 Q C 0.955 176.896 176.000 -0.098 0.000 0.980 131 Q CA 1.322 57.123 55.803 -0.004 0.000 0.869 131 Q CB -0.020 28.722 28.738 0.006 0.000 0.912 131 Q HN 0.520 nan 8.270 nan 0.000 0.436 132 N N -1.280 117.300 118.700 -0.198 0.000 2.235 132 N HA 0.143 4.882 4.740 -0.000 0.000 0.209 132 N C 0.161 175.612 175.510 -0.098 0.000 1.122 132 N CA 0.540 53.458 53.050 -0.220 0.000 0.845 132 N CB 1.306 39.532 38.487 -0.436 0.000 1.004 132 N HN 0.294 nan 8.380 nan 0.000 0.499 133 G N 0.189 108.972 108.800 -0.027 0.000 2.143 133 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.249 133 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.249 133 G C -0.307 174.615 174.900 0.038 0.000 0.981 133 G CA -0.243 44.861 45.100 0.006 0.000 0.665 133 G HN 0.181 nan 8.290 nan 0.000 0.528 134 I N 0.891 121.506 120.570 0.075 0.000 2.378 134 I HA 0.564 4.734 4.170 -0.000 0.000 0.291 134 I C 0.208 176.473 176.117 0.247 0.000 0.992 134 I CA -1.578 59.806 61.300 0.141 0.000 1.154 134 I CB 1.217 39.316 38.000 0.165 0.000 1.315 134 I HN -0.043 nan 8.210 nan 0.000 0.448 135 I N 4.849 125.538 120.570 0.199 0.000 2.437 135 I HA 0.276 4.446 4.170 -0.000 0.000 0.298 135 I C 1.522 177.726 176.117 0.146 0.000 0.984 135 I CA -0.351 61.078 61.300 0.216 0.000 1.214 135 I CB 0.919 38.976 38.000 0.094 0.000 1.365 135 I HN 0.523 nan 8.210 nan 0.000 0.469 136 H N 5.970 125.045 119.070 0.009 0.000 2.384 136 H HA 0.045 4.601 4.556 -0.000 0.000 0.300 136 H C 0.475 175.699 175.328 -0.174 0.000 1.057 136 H CA 1.018 56.916 56.048 -0.250 0.000 1.370 136 H CB 0.462 29.983 29.762 -0.401 0.000 1.417 136 H HN 0.581 nan 8.280 nan 0.000 0.527 137 R N -0.166 120.304 120.500 -0.051 0.000 3.922 137 R HA -0.176 4.164 4.340 -0.000 0.000 0.447 137 R C -0.477 175.802 176.300 -0.036 0.000 1.035 137 R CA 1.230 57.291 56.100 -0.065 0.000 1.289 137 R CB -2.103 28.124 30.300 -0.122 0.000 1.906 137 R HN 0.446 nan 8.270 nan 0.000 0.540 138 D N -0.187 120.275 120.400 0.102 0.000 2.969 138 D HA 0.124 4.764 4.640 -0.000 0.000 0.317 138 D C -0.721 175.733 176.300 0.258 0.000 1.650 138 D CA -0.045 54.010 54.000 0.092 0.000 0.789 138 D CB 0.711 41.418 40.800 -0.155 0.000 1.277 138 D HN 0.011 nan 8.370 nan 0.000 0.463 139 V N 1.912 121.950 119.914 0.207 0.000 2.446 139 V HA 0.397 4.517 4.120 -0.000 0.000 0.276 139 V C 0.263 176.306 176.094 -0.084 0.000 1.030 139 V CA 0.071 62.356 62.300 -0.024 0.000 1.033 139 V CB 0.064 31.857 31.823 -0.051 0.000 0.993 139 V HN 0.210 nan 8.190 nan 0.000 0.477 140 K N 4.438 124.726 120.400 -0.186 0.000 2.568 140 K HA 0.519 4.839 4.320 -0.000 0.000 0.273 140 K C -2.685 173.692 176.600 -0.372 0.000 0.951 140 K CA -1.736 54.282 56.287 -0.449 0.000 0.854 140 K CB 1.700 33.943 32.500 -0.428 0.000 1.424 140 K HN 0.107 nan 8.250 nan 0.000 0.427 141 P HA -0.338 nan 4.420 nan 0.000 0.218 141 P C 0.930 178.148 177.300 -0.137 0.000 1.152 141 P CA 2.184 65.137 63.100 -0.245 0.000 0.857 141 P CB -0.082 31.494 31.700 -0.207 0.000 0.787 142 A N -1.396 121.354 122.820 -0.117 0.000 2.235 142 A HA -0.029 4.290 4.320 -0.000 0.000 0.208 142 A C 1.756 179.321 177.584 -0.031 0.000 1.172 142 A CA 0.728 52.739 52.037 -0.043 0.000 0.786 142 A CB -0.873 18.125 19.000 -0.003 0.000 0.804 142 A HN 0.116 nan 8.150 nan 0.000 0.479 143 N N -0.367 118.294 118.700 -0.064 0.000 2.205 143 N HA 0.227 4.967 4.740 -0.000 0.000 0.201 143 N C -0.328 175.138 175.510 -0.073 0.000 1.128 143 N CA 0.263 53.288 53.050 -0.042 0.000 0.867 143 N CB 0.582 39.056 38.487 -0.021 0.000 0.996 143 N HN 0.358 nan 8.380 nan 0.000 0.503 144 I N 1.121 121.640 120.570 -0.085 0.000 2.433 144 I HA 0.384 4.554 4.170 -0.000 0.000 0.292 144 I C -0.163 175.922 176.117 -0.054 0.000 1.001 144 I CA -0.231 61.020 61.300 -0.081 0.000 1.119 144 I CB 1.654 39.593 38.000 -0.101 0.000 1.289 144 I HN -0.271 nan 8.210 nan 0.000 0.438 145 M N 5.666 125.240 119.600 -0.043 0.000 2.662 145 M HA 0.559 5.039 4.480 -0.000 0.000 0.310 145 M C -0.913 175.364 176.300 -0.038 0.000 1.204 145 M CA -0.947 54.331 55.300 -0.036 0.000 0.891 145 M CB 3.057 35.636 32.600 -0.035 0.000 1.732 145 M HN 0.271 nan 8.290 nan 0.000 0.467 146 I N 1.284 121.833 120.570 -0.035 0.000 2.354 146 I HA 0.240 4.410 4.170 -0.000 0.000 0.286 146 I C 0.394 176.484 176.117 -0.043 0.000 1.007 146 I CA -0.328 60.952 61.300 -0.034 0.000 1.167 146 I CB 0.768 38.753 38.000 -0.025 0.000 1.320 146 I HN 0.653 nan 8.210 nan 0.000 0.458 147 S N 4.110 119.780 115.700 -0.051 0.000 2.566 147 S HA 0.211 4.681 4.470 -0.000 0.000 0.280 147 S C 1.614 176.184 174.600 -0.050 0.000 1.343 147 S CA 0.415 58.574 58.200 -0.067 0.000 1.036 147 S CB 0.927 64.090 63.200 -0.062 0.000 0.866 147 S HN 0.745 nan 8.310 nan 0.000 0.526 148 A N 2.927 125.713 122.820 -0.057 0.000 1.892 148 A HA -0.118 4.201 4.320 -0.000 0.000 0.218 148 A C 2.135 179.704 177.584 -0.024 0.000 1.188 148 A CA 2.380 54.397 52.037 -0.034 0.000 0.631 148 A CB -1.856 17.124 19.000 -0.032 0.000 0.822 148 A HN 1.244 nan 8.150 nan 0.000 0.447 149 T N -2.806 111.732 114.554 -0.027 0.000 3.427 149 T HA 0.024 4.374 4.350 -0.000 0.000 0.256 149 T C 0.565 175.255 174.700 -0.017 0.000 1.172 149 T CA 0.520 62.609 62.100 -0.018 0.000 1.018 149 T CB -0.831 68.027 68.868 -0.017 0.000 0.981 149 T HN 0.488 nan 8.240 nan 0.000 0.555 150 N N 0.598 119.286 118.700 -0.020 0.000 2.708 150 N HA -0.154 4.586 4.740 -0.000 0.000 0.249 150 N C 0.153 175.653 175.510 -0.016 0.000 1.097 150 N CA 0.872 53.912 53.050 -0.016 0.000 0.710 150 N CB -1.485 36.995 38.487 -0.011 0.000 1.032 150 N HN 0.904 nan 8.380 nan 0.000 0.551 151 A N -0.482 122.326 122.820 -0.021 0.000 2.271 151 A HA 0.614 4.933 4.320 -0.000 0.000 0.288 151 A C 0.524 178.096 177.584 -0.021 0.000 1.094 151 A CA -0.323 51.703 52.037 -0.017 0.000 0.828 151 A CB 1.187 20.177 19.000 -0.017 0.000 1.091 151 A HN 0.030 nan 8.150 nan 0.000 0.493 152 V N 2.585 122.489 119.914 -0.016 0.000 2.407 152 V HA 0.333 4.453 4.120 -0.000 0.000 0.278 152 V C -0.423 175.657 176.094 -0.024 0.000 1.037 152 V CA -0.409 61.876 62.300 -0.024 0.000 0.900 152 V CB 1.280 33.087 31.823 -0.026 0.000 0.983 152 V HN 0.767 nan 8.190 nan 0.000 0.459 153 K N 4.692 125.074 120.400 -0.030 0.000 2.483 153 K HA 0.477 4.797 4.320 -0.000 0.000 0.256 153 K C -0.817 175.770 176.600 -0.023 0.000 0.961 153 K CA -0.579 55.695 56.287 -0.022 0.000 0.873 153 K CB 2.022 34.507 32.500 -0.025 0.000 1.107 153 K HN 0.377 nan 8.250 nan 0.000 0.432 154 V N 5.190 125.093 119.914 -0.018 0.000 2.614 154 V HA 0.313 4.433 4.120 -0.000 0.000 0.291 154 V C 0.661 176.804 176.094 0.082 0.000 1.049 154 V CA 0.022 62.309 62.300 -0.022 0.000 1.038 154 V CB 0.924 32.723 31.823 -0.040 0.000 0.980 154 V HN 0.769 nan 8.190 nan 0.000 0.481 155 M N 3.062 122.705 119.600 0.072 0.000 3.372 155 M HA 0.579 5.058 4.480 -0.000 0.000 0.292 155 M C -0.743 175.706 176.300 0.248 0.000 1.391 155 M CA -0.465 54.960 55.300 0.209 0.000 0.786 155 M CB 1.510 34.191 32.600 0.136 0.000 1.798 155 M HN 0.544 nan 8.290 nan 0.000 0.442 156 D N 0.855 121.421 120.400 0.276 0.000 2.778 156 D HA -0.148 4.492 4.640 -0.000 0.000 0.246 156 D C -1.152 175.241 176.300 0.155 0.000 1.107 156 D CA 0.430 54.550 54.000 0.199 0.000 0.732 156 D CB -1.666 39.208 40.800 0.124 0.000 1.055 156 D HN 0.533 nan 8.370 nan 0.000 0.429 157 F N -0.137 119.853 119.950 0.065 0.000 2.730 157 F HA 0.293 4.820 4.527 -0.000 0.000 0.333 157 F C 2.140 177.885 175.800 -0.092 0.000 1.215 157 F CA 0.599 58.574 58.000 -0.042 0.000 1.388 157 F CB -0.257 38.752 39.000 0.015 0.000 1.418 157 F HN 0.280 nan 8.300 nan 0.000 0.576 158 G N 0.335 109.134 108.800 -0.001 0.000 2.394 158 G HA2 -0.144 3.815 3.960 -0.000 0.000 0.215 158 G HA3 -0.144 3.815 3.960 -0.000 0.000 0.215 158 G C 1.522 176.408 174.900 -0.022 0.000 1.165 158 G CA 0.568 45.673 45.100 0.009 0.000 0.784 158 G HN 0.370 nan 8.290 nan 0.000 0.535 159 I N 0.941 121.447 120.570 -0.107 0.000 3.708 159 I HA 0.282 4.452 4.170 -0.000 0.000 0.302 159 I C 1.653 177.709 176.117 -0.102 0.000 1.255 159 I CA -0.158 61.084 61.300 -0.097 0.000 1.362 159 I CB -1.207 36.724 38.000 -0.115 0.000 1.100 159 I HN 0.109 nan 8.210 nan 0.000 0.434 160 A N 2.657 125.385 122.820 -0.154 0.000 2.602 160 A HA 0.176 4.496 4.320 -0.000 0.000 0.257 160 A C 0.829 178.422 177.584 0.014 0.000 0.973 160 A CA 0.944 52.950 52.037 -0.051 0.000 0.862 160 A CB -0.565 18.531 19.000 0.159 0.000 0.855 160 A HN 0.592 nan 8.150 nan 0.000 0.492 161 R N 2.241 122.751 120.500 0.016 0.000 2.393 161 R HA 0.751 5.091 4.340 -0.000 0.000 0.310 161 R C 0.524 176.847 176.300 0.037 0.000 0.968 161 R CA 0.091 56.203 56.100 0.019 0.000 0.867 161 R CB 0.507 30.807 30.300 -0.000 0.000 1.124 161 R HN 2.262 nan 8.270 nan 0.000 0.450 162 A N 1.717 124.554 122.820 0.028 0.000 2.245 162 A HA 0.681 5.001 4.320 -0.000 0.000 0.279 162 A C 0.254 177.844 177.584 0.011 0.000 1.290 162 A CA 0.137 52.187 52.037 0.020 0.000 0.819 162 A CB 0.042 19.045 19.000 0.006 0.000 1.173 162 A HN 0.784 nan 8.150 nan 0.000 0.508 179 T N 2.082 116.672 114.554 0.061 0.000 3.383 179 T HA 0.543 4.893 4.350 -0.000 0.000 0.324 179 T C 1.411 176.143 174.700 0.055 0.000 1.822 179 T CA 1.066 63.198 62.100 0.053 0.000 1.424 179 T CB 0.387 69.275 68.868 0.033 0.000 1.093 179 T HN 2.174 nan 8.240 nan 0.000 0.748 180 A N 1.722 124.579 122.820 0.061 0.000 1.467 180 A HA -0.395 3.925 4.320 -0.000 0.000 0.224 180 A C 1.773 179.400 177.584 0.071 0.000 0.387 180 A CA 2.176 54.248 52.037 0.059 0.000 1.098 180 A CB -1.734 17.279 19.000 0.022 0.000 1.464 180 A HN 0.557 nan 8.150 nan 0.000 0.719 181 Q N -2.092 117.651 119.800 -0.096 0.000 2.226 181 Q HA -0.028 4.312 4.340 -0.000 0.000 0.204 181 Q C 1.144 177.085 176.000 -0.099 0.000 0.975 181 Q CA 2.026 57.654 55.803 -0.292 0.000 0.866 181 Q CB -0.150 28.004 28.738 -0.973 0.000 0.915 181 Q HN 0.918 nan 8.270 nan 0.000 0.440 182 Y N -0.757 119.699 120.300 0.260 0.000 2.584 182 Y HA 0.255 4.805 4.550 -0.000 0.000 0.254 182 Y C 0.204 176.155 175.900 0.085 0.000 1.177 182 Y CA -0.741 57.446 58.100 0.145 0.000 1.216 182 Y CB 0.123 38.636 38.460 0.088 0.000 1.172 182 Y HN 0.020 nan 8.280 nan 0.000 0.529 183 L N -0.932 120.386 121.223 0.159 0.000 2.399 183 L HA 0.725 5.065 4.340 -0.000 0.000 0.265 183 L C 0.488 177.306 176.870 -0.086 0.000 1.089 183 L CA -0.899 53.981 54.840 0.067 0.000 0.802 183 L CB 1.348 43.455 42.059 0.080 0.000 1.180 183 L HN 0.035 nan 8.230 nan 0.000 0.454 184 S N 0.874 116.549 115.700 -0.041 0.000 2.617 184 S HA 0.434 4.904 4.470 -0.000 0.000 0.269 184 S C -1.776 172.587 174.600 -0.395 0.000 1.292 184 S CA -0.950 57.055 58.200 -0.325 0.000 1.010 184 S CB 1.167 64.230 63.200 -0.227 0.000 0.944 184 S HN 0.665 nan 8.310 nan 0.000 0.536 185 P HA -0.187 nan 4.420 nan 0.000 0.216 185 P C 1.556 178.726 177.300 -0.218 0.000 1.153 185 P CA 1.504 64.407 63.100 -0.329 0.000 0.858 185 P CB -0.043 31.440 31.700 -0.362 0.000 0.789 186 E N 0.218 120.289 120.200 -0.215 0.000 2.152 186 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 186 E C 1.782 178.319 176.600 -0.105 0.000 0.983 186 E CA 1.124 57.439 56.400 -0.141 0.000 0.818 186 E CB -1.097 28.529 29.700 -0.124 0.000 0.758 186 E HN 0.405 nan 8.360 nan 0.000 0.467 187 Q N 0.990 120.730 119.800 -0.101 0.000 2.084 187 Q HA -0.069 4.270 4.340 -0.000 0.000 0.202 187 Q C 2.364 178.332 176.000 -0.053 0.000 0.978 187 Q CA 1.663 57.431 55.803 -0.060 0.000 0.844 187 Q CB -0.337 28.380 28.738 -0.036 0.000 0.898 187 Q HN 0.401 nan 8.270 nan 0.000 0.426 188 A N 1.711 124.491 122.820 -0.067 0.000 1.841 188 A HA -0.249 4.070 4.320 -0.000 0.000 0.216 188 A C 2.118 179.656 177.584 -0.076 0.000 1.199 188 A CA 1.857 53.861 52.037 -0.054 0.000 0.621 188 A CB -0.632 18.333 19.000 -0.058 0.000 0.835 188 A HN 0.177 nan 8.150 nan 0.000 0.445 189 R N -1.347 119.092 120.500 -0.103 0.000 2.152 189 R HA 0.049 4.389 4.340 -0.000 0.000 0.232 189 R C 0.969 177.226 176.300 -0.071 0.000 1.117 189 R CA 1.019 57.059 56.100 -0.100 0.000 0.981 189 R CB -0.348 29.887 30.300 -0.108 0.000 0.870 189 R HN 1.063 nan 8.270 nan 0.000 0.451 190 G N 0.882 109.645 108.800 -0.063 0.000 2.520 190 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.264 190 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.264 190 G C -1.031 173.841 174.900 -0.047 0.000 1.140 190 G CA 0.019 45.091 45.100 -0.047 0.000 1.012 190 G HN 0.343 nan 8.290 nan 0.000 0.511 191 D N 0.039 120.407 120.400 -0.053 0.000 2.467 191 D HA 0.565 5.205 4.640 -0.000 0.000 0.245 191 D C 0.930 177.203 176.300 -0.046 0.000 1.038 191 D CA -0.032 53.938 54.000 -0.049 0.000 1.038 191 D CB 1.233 41.999 40.800 -0.056 0.000 1.278 191 D HN 0.525 nan 8.370 nan 0.000 0.564 192 S N -0.062 115.614 115.700 -0.041 0.000 2.953 192 S HA 0.115 4.585 4.470 -0.000 0.000 0.348 192 S C 0.443 175.016 174.600 -0.044 0.000 1.215 192 S CA -0.662 57.515 58.200 -0.038 0.000 1.019 192 S CB -0.349 62.830 63.200 -0.035 0.000 0.726 192 S HN 0.403 nan 8.310 nan 0.000 0.503 193 V N -0.269 119.621 119.914 -0.040 0.000 2.881 193 V HA 0.965 5.085 4.120 -0.000 0.000 0.316 193 V C -0.450 175.619 176.094 -0.042 0.000 1.070 193 V CA -0.849 61.425 62.300 -0.042 0.000 0.976 193 V CB 1.805 33.608 31.823 -0.034 0.000 1.038 193 V HN 1.036 nan 8.190 nan 0.000 0.446 194 D N 1.727 122.096 120.400 -0.051 0.000 2.812 194 D HA 0.648 5.287 4.640 -0.000 0.000 0.318 194 D C 0.971 177.198 176.300 -0.121 0.000 1.234 194 D CA -0.062 53.893 54.000 -0.074 0.000 0.989 194 D CB 1.080 41.837 40.800 -0.073 0.000 1.442 194 D HN 0.819 nan 8.370 nan 0.000 0.537 195 A N -0.174 122.498 122.820 -0.247 0.000 1.954 195 A HA -0.311 4.009 4.320 -0.000 0.000 0.222 195 A C 2.034 179.491 177.584 -0.212 0.000 1.199 195 A CA 2.506 54.229 52.037 -0.523 0.000 0.657 195 A CB -0.911 17.705 19.000 -0.640 0.000 0.823 195 A HN 0.522 nan 8.150 nan 0.000 0.463 196 R N -0.642 119.802 120.500 -0.093 0.000 2.096 196 R HA -0.060 4.279 4.340 -0.000 0.000 0.235 196 R C 2.634 178.961 176.300 0.045 0.000 1.127 196 R CA 1.336 57.438 56.100 0.004 0.000 0.968 196 R CB -0.729 29.573 30.300 0.002 0.000 0.861 196 R HN 0.559 nan 8.270 nan 0.000 0.440 197 S N 0.560 116.263 115.700 0.004 0.000 2.370 197 S HA -0.205 4.265 4.470 -0.000 0.000 0.226 197 S C 1.411 176.074 174.600 0.104 0.000 1.033 197 S CA 1.759 59.974 58.200 0.024 0.000 1.011 197 S CB -0.319 62.871 63.200 -0.016 0.000 0.852 197 S HN 0.243 nan 8.310 nan 0.000 0.457 198 D N 0.527 120.986 120.400 0.098 0.000 2.097 198 D HA -0.064 4.576 4.640 -0.000 0.000 0.195 198 D C 2.113 178.510 176.300 0.162 0.000 0.989 198 D CA 1.211 55.305 54.000 0.156 0.000 0.827 198 D CB -0.645 40.319 40.800 0.273 0.000 0.966 198 D HN 0.298 nan 8.370 nan 0.000 0.456 199 V N 0.609 120.624 119.914 0.168 0.000 2.282 199 V HA -0.310 3.810 4.120 -0.000 0.000 0.249 199 V C 2.203 178.415 176.094 0.197 0.000 1.057 199 V CA 1.756 64.164 62.300 0.180 0.000 1.032 199 V CB -0.752 31.191 31.823 0.199 0.000 0.645 199 V HN 0.227 nan 8.190 nan 0.000 0.447 200 Y N 1.369 121.712 120.300 0.071 0.000 2.114 200 Y HA -0.264 4.285 4.550 -0.000 0.000 0.284 200 Y C 2.828 178.762 175.900 0.058 0.000 1.143 200 Y CA 2.017 60.151 58.100 0.056 0.000 1.135 200 Y CB -0.438 38.029 38.460 0.011 0.000 0.980 200 Y HN 0.209 nan 8.280 nan 0.000 0.499 201 S N 0.513 116.339 115.700 0.210 0.000 2.374 201 S HA -0.255 4.214 4.470 -0.000 0.000 0.227 201 S C 2.007 176.633 174.600 0.044 0.000 1.037 201 S CA 1.661 59.939 58.200 0.131 0.000 1.024 201 S CB -0.803 62.486 63.200 0.149 0.000 0.861 201 S HN 0.483 nan 8.310 nan 0.000 0.456 202 L N 1.296 122.542 121.223 0.038 0.000 2.046 202 L HA -0.064 4.275 4.340 -0.000 0.000 0.208 202 L C 2.510 179.383 176.870 0.005 0.000 1.077 202 L CA 1.452 56.295 54.840 0.005 0.000 0.747 202 L CB -1.065 41.002 42.059 0.013 0.000 0.896 202 L HN 0.407 nan 8.230 nan 0.000 0.432 203 G N -0.868 107.932 108.800 0.001 0.000 2.553 203 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.218 203 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.218 203 G C 1.617 176.505 174.900 -0.019 0.000 1.195 203 G CA 1.193 46.285 45.100 -0.014 0.000 0.779 203 G HN 0.523 nan 8.290 nan 0.000 0.577 204 C N -0.127 119.113 119.300 -0.099 0.000 2.376 204 C HA -0.105 4.355 4.460 -0.000 0.000 0.275 204 C C 3.131 178.219 174.990 0.163 0.000 1.200 204 C CA 1.039 60.068 59.018 0.019 0.000 1.756 204 C CB -1.230 26.605 27.740 0.159 0.000 2.050 204 C HN 0.326 nan 8.230 nan 0.000 0.460 205 V N 0.856 120.824 119.914 0.090 0.000 2.287 205 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 205 V C 2.373 178.497 176.094 0.049 0.000 1.053 205 V CA 2.091 64.402 62.300 0.018 0.000 1.027 205 V CB -1.010 30.758 31.823 -0.091 0.000 0.646 205 V HN 0.506 nan 8.190 nan 0.000 0.447 206 L N -0.336 120.913 121.223 0.044 0.000 2.013 206 L HA -0.246 4.093 4.340 -0.000 0.000 0.212 206 L C 2.309 179.221 176.870 0.069 0.000 1.073 206 L CA 2.235 57.100 54.840 0.040 0.000 0.753 206 L CB -1.016 41.068 42.059 0.041 0.000 0.890 206 L HN 0.459 nan 8.230 nan 0.000 0.432 207 Y N 0.061 120.343 120.300 -0.030 0.000 2.128 207 Y HA -0.252 4.298 4.550 -0.000 0.000 0.284 207 Y C 2.622 178.499 175.900 -0.038 0.000 1.154 207 Y CA 2.114 60.187 58.100 -0.045 0.000 1.149 207 Y CB -0.034 38.381 38.460 -0.076 0.000 0.976 207 Y HN 0.301 nan 8.280 nan 0.000 0.505 208 E N -0.237 120.115 120.200 0.252 0.000 2.058 208 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 208 E C 2.273 178.890 176.600 0.029 0.000 0.997 208 E CA 2.090 58.596 56.400 0.177 0.000 0.801 208 E CB -0.328 29.508 29.700 0.226 0.000 0.746 208 E HN 0.537 nan 8.360 nan 0.000 0.450 209 V N -1.254 118.660 119.914 -0.000 0.000 2.548 209 V HA -0.128 3.992 4.120 -0.000 0.000 0.249 209 V C 2.352 178.386 176.094 -0.100 0.000 1.055 209 V CA 1.065 63.338 62.300 -0.045 0.000 1.065 209 V CB -0.600 31.202 31.823 -0.034 0.000 0.681 209 V HN 0.110 nan 8.190 nan 0.000 0.462 210 L N 1.258 122.405 121.223 -0.127 0.000 2.131 210 L HA -0.028 4.311 4.340 -0.000 0.000 0.206 210 L C 2.671 179.361 176.870 -0.299 0.000 1.087 210 L CA 1.923 56.659 54.840 -0.174 0.000 0.767 210 L CB -0.415 41.542 42.059 -0.171 0.000 0.917 210 L HN 0.639 nan 8.230 nan 0.000 0.441 211 T N -5.352 108.983 114.554 -0.366 0.000 3.001 211 T HA 0.259 4.609 4.350 -0.000 0.000 0.251 211 T C 1.458 175.910 174.700 -0.414 0.000 1.040 211 T CA 0.467 62.291 62.100 -0.459 0.000 0.985 211 T CB 0.905 69.493 68.868 -0.465 0.000 1.011 211 T HN 0.382 nan 8.240 nan 0.000 0.509 212 G N 2.049 110.686 108.800 -0.271 0.000 2.234 212 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.260 212 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.260 212 G C -0.124 174.751 174.900 -0.041 0.000 0.987 212 G CA 0.498 45.505 45.100 -0.154 0.000 0.625 212 G HN 1.013 nan 8.290 nan 0.000 0.532 213 E N -0.479 119.715 120.200 -0.010 0.000 2.429 213 E HA 0.674 5.024 4.350 -0.000 0.000 0.276 213 E C -3.328 173.391 176.600 0.199 0.000 0.953 213 E CA -2.671 53.779 56.400 0.083 0.000 0.787 213 E CB 2.155 31.894 29.700 0.064 0.000 1.307 213 E HN 0.104 nan 8.360 nan 0.000 0.458 214 P HA 0.079 nan 4.420 nan 0.000 0.272 214 P C -1.905 175.311 177.300 -0.141 0.000 1.240 214 P CA -1.105 62.023 63.100 0.047 0.000 0.791 214 P CB 0.193 31.838 31.700 -0.091 0.000 0.978 215 P HA -0.097 nan 4.420 nan 0.000 0.215 215 P C -0.164 176.524 177.300 -1.020 0.000 1.157 215 P CA 1.709 63.998 63.100 -1.352 0.000 0.863 215 P CB 0.083 30.867 31.700 -1.526 0.000 0.787 216 F N -2.425 117.363 119.950 -0.270 0.000 2.603 216 F HA 0.614 5.141 4.527 -0.000 0.000 0.317 216 F C 0.183 175.856 175.800 -0.211 0.000 1.066 216 F CA -0.814 57.039 58.000 -0.245 0.000 0.941 216 F CB 2.395 41.169 39.000 -0.377 0.000 1.291 216 F HN -0.389 nan 8.300 nan 0.000 0.472 217 T N 0.643 115.223 114.554 0.044 0.000 3.435 217 T HA 0.611 4.961 4.350 -0.000 0.000 0.344 217 T C -0.691 174.004 174.700 -0.007 0.000 1.211 217 T CA -0.451 61.645 62.100 -0.008 0.000 1.104 217 T CB 1.019 69.885 68.868 -0.002 0.000 1.196 217 T HN 1.024 nan 8.240 nan 0.000 0.471 218 G N 1.996 110.783 108.800 -0.022 0.000 3.086 218 G HA2 0.534 4.493 3.960 -0.000 0.000 0.282 218 G HA3 0.534 4.493 3.960 -0.000 0.000 0.282 218 G C -0.042 174.845 174.900 -0.021 0.000 1.343 218 G CA -0.205 44.880 45.100 -0.025 0.000 0.895 218 G HN 0.680 nan 8.290 nan 0.000 0.557 219 D N -1.834 118.550 120.400 -0.026 0.000 2.339 219 D HA 0.231 4.870 4.640 -0.000 0.000 0.217 219 D C 0.841 177.130 176.300 -0.018 0.000 1.050 219 D CA 0.689 54.676 54.000 -0.021 0.000 0.856 219 D CB 0.333 41.118 40.800 -0.025 0.000 0.922 219 D HN 0.594 nan 8.370 nan 0.000 0.518 220 S N -2.788 112.900 115.700 -0.019 0.000 2.578 220 S HA 0.390 4.860 4.470 -0.000 0.000 0.272 220 S C -2.505 172.092 174.600 -0.004 0.000 1.145 220 S CA -1.137 57.057 58.200 -0.011 0.000 0.835 220 S CB 1.426 64.617 63.200 -0.015 0.000 1.104 220 S HN -0.295 nan 8.310 nan 0.000 0.458 221 P HA -0.167 nan 4.420 nan 0.000 0.218 221 P C 1.579 178.902 177.300 0.038 0.000 1.154 221 P CA 1.633 64.748 63.100 0.025 0.000 0.872 221 P CB -0.154 31.567 31.700 0.035 0.000 0.790 222 V N -0.730 119.209 119.914 0.041 0.000 2.427 222 V HA -0.210 3.910 4.120 -0.000 0.000 0.248 222 V C 2.572 178.731 176.094 0.107 0.000 1.051 222 V CA 2.243 64.599 62.300 0.094 0.000 1.048 222 V CB -1.675 30.191 31.823 0.071 0.000 0.666 222 V HN 0.228 nan 8.190 nan 0.000 0.456 223 S N 0.068 115.765 115.700 -0.006 0.000 2.383 223 S HA -0.159 4.311 4.470 -0.000 0.000 0.229 223 S C 1.898 176.479 174.600 -0.030 0.000 1.030 223 S CA 1.928 60.094 58.200 -0.056 0.000 1.002 223 S CB -0.213 62.945 63.200 -0.071 0.000 0.829 223 S HN 0.375 nan 8.310 nan 0.000 0.467 224 V N 1.934 121.826 119.914 -0.037 0.000 2.407 224 V HA 0.042 4.161 4.120 -0.000 0.000 0.245 224 V C 2.926 178.929 176.094 -0.152 0.000 1.041 224 V CA 1.310 63.536 62.300 -0.123 0.000 1.040 224 V CB -1.454 30.306 31.823 -0.104 0.000 0.671 224 V HN 0.592 nan 8.190 nan 0.000 0.455 225 A N -0.418 122.413 122.820 0.018 0.000 1.884 225 A HA -0.299 4.021 4.320 -0.000 0.000 0.219 225 A C 2.102 179.690 177.584 0.008 0.000 1.197 225 A CA 2.374 54.455 52.037 0.072 0.000 0.637 225 A CB -0.943 18.114 19.000 0.094 0.000 0.827 225 A HN 0.546 nan 8.150 nan 0.000 0.450 226 Y N -0.345 119.885 120.300 -0.117 0.000 2.165 226 Y HA -0.236 4.314 4.550 -0.000 0.000 0.286 226 Y C 2.788 178.547 175.900 -0.235 0.000 1.155 226 Y CA 1.930 59.948 58.100 -0.137 0.000 1.164 226 Y CB -0.573 37.819 38.460 -0.114 0.000 0.978 226 Y HN 0.436 nan 8.280 nan 0.000 0.513 227 Q N -1.158 118.533 119.800 -0.182 0.000 2.096 227 Q HA -0.233 4.107 4.340 -0.000 0.000 0.204 227 Q C 2.072 177.522 176.000 -0.915 0.000 0.982 227 Q CA 1.509 56.984 55.803 -0.547 0.000 0.850 227 Q CB -0.173 28.201 28.738 -0.606 0.000 0.901 227 Q HN 0.570 nan 8.270 nan 0.000 0.422 228 H N -0.733 117.974 119.070 -0.605 0.000 2.319 228 H HA -0.123 4.433 4.556 -0.000 0.000 0.299 228 H C 2.194 177.361 175.328 -0.267 0.000 1.092 228 H CA 1.731 57.550 56.048 -0.382 0.000 1.302 228 H CB -0.345 29.390 29.762 -0.046 0.000 1.373 228 H HN 0.119 nan 8.280 nan 0.000 0.497 229 V N 0.394 120.240 119.914 -0.114 0.000 2.358 229 V HA -0.199 3.921 4.120 -0.000 0.000 0.246 229 V C 2.399 178.414 176.094 -0.131 0.000 1.047 229 V CA 1.953 64.168 62.300 -0.142 0.000 1.035 229 V CB -0.275 31.422 31.823 -0.211 0.000 0.658 229 V HN 0.175 nan 8.190 nan 0.000 0.452 230 R N 0.207 120.615 120.500 -0.153 0.000 2.102 230 R HA 0.285 4.625 4.340 -0.000 0.000 0.208 230 R C 1.274 177.529 176.300 -0.076 0.000 1.131 230 R CA 0.862 56.906 56.100 -0.094 0.000 1.054 230 R CB -0.275 29.999 30.300 -0.044 0.000 0.954 230 R HN 0.565 nan 8.270 nan 0.000 0.465 231 E N 1.890 122.005 120.200 -0.142 0.000 2.373 231 E HA 0.118 4.468 4.350 -0.000 0.000 0.263 231 E C -0.754 175.905 176.600 0.098 0.000 1.073 231 E CA -0.370 56.012 56.400 -0.030 0.000 0.894 231 E CB 0.134 29.828 29.700 -0.009 0.000 1.008 231 E HN 0.153 nan 8.360 nan 0.000 0.420 232 D N 1.693 122.197 120.400 0.173 0.000 2.357 232 D HA 0.289 4.929 4.640 -0.000 0.000 0.242 232 D C -2.100 174.412 176.300 0.352 0.000 1.153 232 D CA -0.999 53.140 54.000 0.232 0.000 0.918 232 D CB 1.112 41.996 40.800 0.141 0.000 1.181 232 D HN 0.228 nan 8.370 nan 0.000 0.435 233 P HA 0.227 nan 4.420 nan 0.000 0.280 233 P C -0.019 177.299 177.300 0.030 0.000 1.244 233 P CA -0.368 62.713 63.100 -0.032 0.000 0.784 233 P CB 0.650 32.268 31.700 -0.136 0.000 0.913 234 I N 4.866 125.440 120.570 0.008 0.000 2.741 234 I HA -0.004 4.166 4.170 -0.000 0.000 0.288 234 I C -1.784 174.436 176.117 0.171 0.000 1.192 234 I CA -1.433 59.926 61.300 0.098 0.000 1.426 234 I CB -0.098 37.971 38.000 0.115 0.000 1.367 234 I HN 0.182 nan 8.210 nan 0.000 0.563 235 P HA 0.036 nan 4.420 nan 0.000 0.264 235 P C -2.020 175.322 177.300 0.069 0.000 1.193 235 P CA -0.967 62.198 63.100 0.108 0.000 0.763 235 P CB 0.087 31.825 31.700 0.063 0.000 0.810 236 P HA -0.256 nan 4.420 nan 0.000 0.216 236 P C 1.573 178.807 177.300 -0.109 0.000 1.154 236 P CA 2.003 64.960 63.100 -0.239 0.000 0.865 236 P CB -0.367 31.148 31.700 -0.309 0.000 0.789 237 S N -0.749 114.924 115.700 -0.045 0.000 2.440 237 S HA -0.148 4.322 4.470 -0.000 0.000 0.238 237 S C 2.017 176.612 174.600 -0.008 0.000 1.010 237 S CA 1.245 59.433 58.200 -0.020 0.000 0.972 237 S CB -1.327 61.867 63.200 -0.010 0.000 0.774 237 S HN 0.155 nan 8.310 nan 0.000 0.501 238 A N 2.168 124.990 122.820 0.003 0.000 1.968 238 A HA 0.115 4.435 4.320 -0.000 0.000 0.217 238 A C 2.308 179.904 177.584 0.021 0.000 1.169 238 A CA 0.627 52.673 52.037 0.015 0.000 0.638 238 A CB -0.334 18.684 19.000 0.031 0.000 0.812 238 A HN 0.432 nan 8.150 nan 0.000 0.446 239 R N -0.967 119.542 120.500 0.016 0.000 2.299 239 R HA 0.074 4.414 4.340 -0.000 0.000 0.197 239 R C -0.315 176.044 176.300 0.099 0.000 0.971 239 R CA 0.473 56.592 56.100 0.032 0.000 1.030 239 R CB -0.130 30.162 30.300 -0.013 0.000 0.932 239 R HN 0.677 nan 8.270 nan 0.000 0.477 240 H N -0.476 118.550 119.070 -0.074 0.000 3.455 240 H HA 0.089 4.645 4.556 -0.000 0.000 0.351 240 H C -0.834 174.455 175.328 -0.064 0.000 1.554 240 H CA 0.061 56.066 56.048 -0.072 0.000 1.639 240 H CB 0.686 30.389 29.762 -0.099 0.000 2.324 240 H HN 0.209 nan 8.280 nan 0.000 0.399 241 E N 0.743 120.836 120.200 -0.178 0.000 2.428 241 E HA 0.373 4.723 4.350 -0.000 0.000 0.257 241 E C 1.275 177.790 176.600 -0.142 0.000 1.197 241 E CA 0.253 56.574 56.400 -0.132 0.000 0.974 241 E CB -0.015 29.612 29.700 -0.122 0.000 0.976 241 E HN 1.155 nan 8.360 nan 0.000 0.463 242 G N -1.103 107.648 108.800 -0.081 0.000 2.198 242 G HA2 0.006 3.966 3.960 -0.000 0.000 0.257 242 G HA3 0.006 3.966 3.960 -0.000 0.000 0.257 242 G C -0.208 174.680 174.900 -0.021 0.000 1.042 242 G CA 0.410 45.478 45.100 -0.054 0.000 0.791 242 G HN 0.845 nan 8.290 nan 0.000 0.502 243 L N 1.601 122.813 121.223 -0.017 0.000 2.343 243 L HA 0.605 4.944 4.340 -0.000 0.000 0.278 243 L C 0.902 177.765 176.870 -0.012 0.000 0.996 243 L CA -0.599 54.235 54.840 -0.011 0.000 0.831 243 L CB 1.743 43.794 42.059 -0.013 0.000 1.232 243 L HN 0.429 nan 8.230 nan 0.000 0.413 244 S N 1.419 117.115 115.700 -0.008 0.000 2.562 244 S HA 0.375 4.845 4.470 -0.000 0.000 0.281 244 S C 1.397 176.001 174.600 0.006 0.000 1.333 244 S CA -0.081 58.118 58.200 -0.001 0.000 1.052 244 S CB 1.224 64.426 63.200 0.002 0.000 0.884 244 S HN 0.728 nan 8.310 nan 0.000 0.506 245 A N 2.120 124.945 122.820 0.009 0.000 1.908 245 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 245 A C 1.782 179.380 177.584 0.024 0.000 1.181 245 A CA 1.917 53.963 52.037 0.015 0.000 0.627 245 A CB -1.204 17.804 19.000 0.014 0.000 0.818 245 A HN 0.889 nan 8.150 nan 0.000 0.445 246 D N -0.755 119.660 120.400 0.025 0.000 2.157 246 D HA -0.186 4.454 4.640 -0.000 0.000 0.191 246 D C 1.741 178.068 176.300 0.045 0.000 1.004 246 D CA 1.624 55.645 54.000 0.035 0.000 0.854 246 D CB -0.238 40.582 40.800 0.033 0.000 0.936 246 D HN 0.343 nan 8.370 nan 0.000 0.446 247 L N 0.413 121.658 121.223 0.035 0.000 2.109 247 L HA -0.062 4.278 4.340 -0.000 0.000 0.207 247 L C 1.457 178.353 176.870 0.043 0.000 1.086 247 L CA 1.584 56.447 54.840 0.038 0.000 0.760 247 L CB -0.471 41.598 42.059 0.017 0.000 0.910 247 L HN -0.081 nan 8.230 nan 0.000 0.437 248 D N 0.306 120.725 120.400 0.032 0.000 2.137 248 D HA -0.268 4.372 4.640 -0.000 0.000 0.189 248 D C 2.171 178.507 176.300 0.061 0.000 0.998 248 D CA 1.918 55.941 54.000 0.039 0.000 0.839 248 D CB -0.307 40.511 40.800 0.031 0.000 0.962 248 D HN 0.452 nan 8.370 nan 0.000 0.446 249 A N 0.749 123.603 122.820 0.057 0.000 1.971 249 A HA -0.230 4.089 4.320 -0.000 0.000 0.222 249 A C 2.611 180.246 177.584 0.085 0.000 1.182 249 A CA 2.076 54.149 52.037 0.059 0.000 0.649 249 A CB -0.892 18.140 19.000 0.053 0.000 0.818 249 A HN 0.193 nan 8.150 nan 0.000 0.458 250 V N -0.500 119.488 119.914 0.123 0.000 2.237 250 V HA -0.260 3.859 4.120 -0.000 0.000 0.245 250 V C 2.546 178.770 176.094 0.216 0.000 1.046 250 V CA 2.007 64.436 62.300 0.215 0.000 1.007 250 V CB -1.185 30.742 31.823 0.174 0.000 0.638 250 V HN 0.390 nan 8.190 nan 0.000 0.445 251 V N 0.013 120.015 119.914 0.146 0.000 2.231 251 V HA -0.287 3.833 4.120 -0.000 0.000 0.250 251 V C 2.453 178.623 176.094 0.126 0.000 1.058 251 V CA 1.939 64.323 62.300 0.140 0.000 1.022 251 V CB -0.809 31.094 31.823 0.133 0.000 0.640 251 V HN 0.380 nan 8.190 nan 0.000 0.445 252 L N 0.020 121.306 121.223 0.105 0.000 2.127 252 L HA -0.200 4.140 4.340 -0.000 0.000 0.211 252 L C 2.430 179.328 176.870 0.047 0.000 1.089 252 L CA 2.346 57.233 54.840 0.079 0.000 0.757 252 L CB -1.442 40.659 42.059 0.071 0.000 0.899 252 L HN 0.499 nan 8.230 nan 0.000 0.434 253 K N 0.503 120.903 120.400 0.001 0.000 2.097 253 K HA -0.083 4.237 4.320 -0.000 0.000 0.205 253 K C 2.065 178.596 176.600 -0.114 0.000 1.050 253 K CA 1.397 57.592 56.287 -0.153 0.000 0.938 253 K CB -0.101 32.150 32.500 -0.416 0.000 0.718 253 K HN 0.160 nan 8.250 nan 0.000 0.442 254 A N 0.106 122.974 122.820 0.080 0.000 2.067 254 A HA -0.010 4.310 4.320 -0.000 0.000 0.219 254 A C 1.664 179.360 177.584 0.186 0.000 1.158 254 A CA 1.093 53.259 52.037 0.215 0.000 0.661 254 A CB -0.251 18.908 19.000 0.265 0.000 0.801 254 A HN 0.311 nan 8.150 nan 0.000 0.452 255 L N -0.524 120.776 121.223 0.128 0.000 2.667 255 L HA 0.333 4.673 4.340 -0.000 0.000 0.232 255 L C 1.251 178.324 176.870 0.338 0.000 1.138 255 L CA 0.410 55.349 54.840 0.165 0.000 0.921 255 L CB -0.229 41.836 42.059 0.009 0.000 1.180 255 L HN 0.294 nan 8.230 nan 0.000 0.487 256 A N -0.079 122.860 122.820 0.198 0.000 2.584 256 A HA -0.003 4.316 4.320 -0.000 0.000 0.239 256 A C 1.466 179.136 177.584 0.143 0.000 1.043 256 A CA 0.242 52.354 52.037 0.124 0.000 0.756 256 A CB 0.225 19.244 19.000 0.033 0.000 0.963 256 A HN 0.177 nan 8.150 nan 0.000 0.511 257 K N 1.438 121.893 120.400 0.092 0.000 2.057 257 K HA -0.110 4.210 4.320 -0.000 0.000 0.207 257 K C 0.684 177.251 176.600 -0.055 0.000 1.049 257 K CA 0.892 57.191 56.287 0.019 0.000 0.931 257 K CB -0.335 32.177 32.500 0.020 0.000 0.714 257 K HN 0.785 nan 8.250 nan 0.000 0.440 258 N N 1.909 120.591 118.700 -0.030 0.000 2.470 258 N HA 0.013 4.753 4.740 -0.000 0.000 0.268 258 N C -1.821 173.665 175.510 -0.040 0.000 1.136 258 N CA -1.813 51.210 53.050 -0.044 0.000 0.961 258 N CB 1.278 39.747 38.487 -0.030 0.000 1.067 258 N HN -0.151 nan 8.380 nan 0.000 0.468 259 P HA -0.177 nan 4.420 nan 0.000 0.216 259 P C 0.788 178.076 177.300 -0.021 0.000 1.153 259 P CA 1.103 64.180 63.100 -0.038 0.000 0.858 259 P CB 0.434 32.103 31.700 -0.052 0.000 0.789 260 E N 0.054 120.239 120.200 -0.026 0.000 2.108 260 E HA -0.211 4.139 4.350 -0.000 0.000 0.203 260 E C 1.641 178.228 176.600 -0.022 0.000 1.022 260 E CA 1.320 57.708 56.400 -0.020 0.000 0.823 260 E CB -0.943 28.745 29.700 -0.021 0.000 0.744 260 E HN 0.276 nan 8.360 nan 0.000 0.456 261 N N 0.050 118.734 118.700 -0.027 0.000 2.412 261 N HA 0.017 4.757 4.740 -0.000 0.000 0.184 261 N C 0.416 175.881 175.510 -0.075 0.000 1.101 261 N CA 0.148 53.172 53.050 -0.042 0.000 0.881 261 N CB 0.258 38.726 38.487 -0.032 0.000 0.969 261 N HN 0.038 nan 8.380 nan 0.000 0.459 262 R N -0.457 120.016 120.500 -0.044 0.000 2.652 262 R HA 0.175 4.515 4.340 -0.000 0.000 0.271 262 R C -0.320 175.937 176.300 -0.072 0.000 1.129 262 R CA -0.520 55.547 56.100 -0.055 0.000 1.200 262 R CB 0.274 30.611 30.300 0.062 0.000 1.146 262 R HN 0.085 nan 8.270 nan 0.000 0.581 263 Y N 1.275 121.608 120.300 0.055 0.000 2.610 263 Y HA -0.106 4.444 4.550 -0.000 0.000 0.332 263 Y C 1.512 177.434 175.900 0.037 0.000 1.201 263 Y CA 0.169 58.297 58.100 0.046 0.000 1.465 263 Y CB 0.465 38.957 38.460 0.053 0.000 1.283 263 Y HN 0.410 nan 8.280 nan 0.000 0.563 264 Q N 1.140 121.049 119.800 0.181 0.000 2.331 264 Q HA 0.058 4.398 4.340 -0.000 0.000 0.203 264 Q C 0.023 176.073 176.000 0.084 0.000 0.944 264 Q CA 0.708 56.569 55.803 0.096 0.000 0.892 264 Q CB 0.011 28.788 28.738 0.064 0.000 0.983 264 Q HN 0.710 nan 8.270 nan 0.000 0.482 265 T N -1.203 113.423 114.554 0.120 0.000 2.909 265 T HA 0.595 4.944 4.350 -0.000 0.000 0.299 265 T C 0.749 175.519 174.700 0.117 0.000 1.073 265 T CA -0.166 62.000 62.100 0.111 0.000 0.999 265 T CB 1.880 70.807 68.868 0.098 0.000 1.098 265 T HN -0.004 nan 8.240 nan 0.000 0.477 266 A N 1.394 124.310 122.820 0.161 0.000 1.978 266 A HA 0.105 4.425 4.320 -0.000 0.000 0.220 266 A C 2.427 180.016 177.584 0.009 0.000 1.170 266 A CA 1.982 54.077 52.037 0.095 0.000 0.636 266 A CB -1.172 17.905 19.000 0.129 0.000 0.810 266 A HN 1.069 nan 8.150 nan 0.000 0.448 267 A N -0.196 122.650 122.820 0.043 0.000 1.865 267 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 267 A C 1.939 179.504 177.584 -0.032 0.000 1.191 267 A CA 1.724 53.770 52.037 0.016 0.000 0.623 267 A CB -0.605 18.423 19.000 0.047 0.000 0.826 267 A HN 0.631 nan 8.150 nan 0.000 0.444 268 E N -1.082 119.110 120.200 -0.014 0.000 2.058 268 E HA -0.258 4.092 4.350 -0.000 0.000 0.194 268 E C 2.078 178.514 176.600 -0.274 0.000 0.997 268 E CA 1.573 57.957 56.400 -0.028 0.000 0.801 268 E CB -0.277 29.495 29.700 0.120 0.000 0.746 268 E HN 0.728 nan 8.360 nan 0.000 0.450 269 M N 0.997 120.269 119.600 -0.546 0.000 2.065 269 M HA -0.282 4.198 4.480 -0.000 0.000 0.259 269 M C 2.475 178.487 176.300 -0.480 0.000 1.069 269 M CA 1.962 56.629 55.300 -1.055 0.000 1.110 269 M CB -0.121 32.056 32.600 -0.705 0.000 1.328 269 M HN -0.081 nan 8.290 nan 0.000 0.405 270 R N 0.531 120.884 120.500 -0.243 0.000 2.115 270 R HA -0.231 4.109 4.340 -0.000 0.000 0.239 270 R C 2.005 178.236 176.300 -0.115 0.000 1.133 270 R CA 2.463 58.485 56.100 -0.131 0.000 0.935 270 R CB -1.013 29.244 30.300 -0.071 0.000 0.853 270 R HN 0.513 nan 8.270 nan 0.000 0.433 271 A N 1.095 123.851 122.820 -0.106 0.000 1.881 271 A HA -0.325 3.995 4.320 -0.000 0.000 0.219 271 A C 1.886 179.438 177.584 -0.053 0.000 1.215 271 A CA 2.395 54.394 52.037 -0.063 0.000 0.648 271 A CB -1.254 17.724 19.000 -0.037 0.000 0.832 271 A HN 0.637 nan 8.150 nan 0.000 0.455 272 D N -0.556 119.796 120.400 -0.082 0.000 2.106 272 D HA -0.154 4.486 4.640 -0.000 0.000 0.191 272 D C 1.880 178.180 176.300 -0.001 0.000 0.997 272 D CA 1.372 55.363 54.000 -0.014 0.000 0.834 272 D CB -0.338 40.467 40.800 0.008 0.000 0.956 272 D HN 0.410 nan 8.370 nan 0.000 0.448 273 L N 0.098 121.298 121.223 -0.039 0.000 1.997 273 L HA -0.222 4.118 4.340 -0.000 0.000 0.216 273 L C 2.285 179.183 176.870 0.046 0.000 1.074 273 L CA 1.022 55.866 54.840 0.008 0.000 0.763 273 L CB -0.288 41.762 42.059 -0.015 0.000 0.890 273 L HN 0.058 nan 8.230 nan 0.000 0.434 274 V N -1.358 118.557 119.914 0.001 0.000 2.809 274 V HA -0.181 3.939 4.120 -0.000 0.000 0.256 274 V C 2.178 178.268 176.094 -0.006 0.000 1.080 274 V CA 1.298 63.578 62.300 -0.033 0.000 1.102 274 V CB -0.823 30.941 31.823 -0.098 0.000 0.705 274 V HN 0.407 nan 8.190 nan 0.000 0.475 275 R N 0.023 120.531 120.500 0.014 0.000 2.275 275 R HA 0.076 4.416 4.340 -0.000 0.000 0.199 275 R C 1.917 178.247 176.300 0.050 0.000 0.989 275 R CA 0.644 56.759 56.100 0.026 0.000 1.016 275 R CB -0.078 30.236 30.300 0.023 0.000 0.918 275 R HN 0.524 nan 8.270 nan 0.000 0.473 276 V N -1.316 118.639 119.914 0.069 0.000 2.426 276 V HA -0.134 3.985 4.120 -0.000 0.000 0.242 276 V C 2.049 178.205 176.094 0.103 0.000 1.036 276 V CA 1.460 63.804 62.300 0.073 0.000 1.044 276 V CB -0.857 31.004 31.823 0.063 0.000 0.688 276 V HN 0.325 nan 8.190 nan 0.000 0.462 277 H N 0.782 119.852 119.070 0.000 0.000 2.357 277 H HA -0.132 4.423 4.556 -0.000 0.000 0.296 277 H C 1.346 176.673 175.328 -0.002 0.000 1.108 277 H CA 1.754 57.800 56.048 -0.003 0.000 1.273 277 H CB 0.276 30.034 29.762 -0.007 0.000 1.367 277 H HN 0.460 nan 8.280 nan 0.000 0.498 278 N N 0.000 118.806 118.700 0.176 0.000 1.763 278 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 278 N CA 0.000 53.103 53.050 0.089 0.000 0.885 278 N CB 0.000 38.492 38.487 0.008 0.000 1.341 278 N HN 0.000 nan 8.380 nan 0.000 0.667