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 3esf_1_B DATA FIRST_RESID 1 DATA SEQUENCE MAFSIPPLPW GYDGLAAKGI SKEQVTFHYD KHHMGYVTKL NAAANSNPAL DATA SEQUENCE AAKSVEEIIR TEKGPIFNLA AQIFNHNFYW ESMSPNGGGE PSGKLAEAIR DATA SEQUENCE ASFGSFAKFK EEFTNAAVGH FGSGWAWLVQ DTTTKKLKVF QTHDAGCPLT DATA SEQUENCE EADLKPILTC DVWEHAYYID YKNDRPAYVQ TFWNVVNWDH AENQFTR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.285 176.300 -0.026 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 A N 2.511 125.311 122.820 -0.033 0.000 1.935 2 A HA 0.437 4.762 4.320 0.007 0.000 0.214 2 A C 0.156 177.472 177.584 -0.446 0.000 1.178 2 A CA 1.170 53.053 52.037 -0.256 0.000 0.640 2 A CB 0.135 18.942 19.000 -0.320 0.000 0.825 2 A HN 0.576 nan 8.150 nan 0.000 0.447 3 F N -0.378 119.580 119.950 0.013 0.000 2.522 3 F HA 0.573 5.105 4.527 0.007 0.000 0.324 3 F C 0.531 176.334 175.800 0.004 0.000 1.077 3 F CA -0.173 57.838 58.000 0.017 0.000 0.944 3 F CB 2.182 41.197 39.000 0.026 0.000 1.175 3 F HN 0.117 nan 8.300 nan 0.000 0.468 4 S N 1.775 117.589 115.700 0.190 0.000 2.671 4 S HA 0.895 5.370 4.470 0.007 0.000 0.277 4 S C -1.043 173.607 174.600 0.083 0.000 1.165 4 S CA -0.951 57.305 58.200 0.092 0.000 0.822 4 S CB 2.063 65.290 63.200 0.045 0.000 1.150 4 S HN 0.669 nan 8.310 nan 0.000 0.479 5 I N -2.122 118.457 120.570 0.015 0.000 2.785 5 I HA 0.740 4.914 4.170 0.007 0.000 0.302 5 I C -3.044 173.093 176.117 0.034 0.000 1.069 5 I CA -2.760 58.546 61.300 0.010 0.000 1.045 5 I CB 1.287 39.183 38.000 -0.173 0.000 1.236 5 I HN 0.365 nan 8.210 nan 0.000 0.429 6 P HA 0.289 nan 4.420 nan 0.000 0.269 6 P C -2.493 174.805 177.300 -0.003 0.000 1.215 6 P CA -0.708 62.404 63.100 0.019 0.000 0.780 6 P CB -0.336 31.374 31.700 0.017 0.000 0.898 7 P HA 0.053 nan 4.420 nan 0.000 0.271 7 P C -0.135 176.832 177.300 -0.554 0.000 1.233 7 P CA -0.134 62.781 63.100 -0.309 0.000 0.789 7 P CB 0.450 31.973 31.700 -0.295 0.000 0.951 8 L N 2.384 122.970 121.223 -1.061 0.000 2.559 8 L HA -0.058 4.287 4.340 0.007 0.000 0.282 8 L C -0.960 175.286 176.870 -1.039 0.000 1.232 8 L CA -0.786 53.258 54.840 -1.327 0.000 0.885 8 L CB -0.522 40.521 42.059 -1.693 0.000 1.131 8 L HN 0.358 nan 8.230 nan 0.000 0.498 9 P HA -0.133 nan 4.420 nan 0.000 0.220 9 P C 0.517 177.467 177.300 -0.583 0.000 1.148 9 P CA 1.376 64.016 63.100 -0.767 0.000 0.803 9 P CB 0.107 31.419 31.700 -0.648 0.000 0.782 10 W N -2.773 118.395 121.300 -0.219 0.000 2.284 10 W HA 0.622 5.296 4.660 0.024 0.000 0.334 10 W C 0.024 176.419 176.519 -0.207 0.000 0.917 10 W CA -0.309 56.931 57.345 -0.175 0.000 1.621 10 W CB -0.393 28.990 29.460 -0.129 0.000 1.129 10 W HN -0.017 nan 8.180 nan 0.000 0.528 11 G N 1.339 110.019 108.800 -0.201 0.000 2.730 11 G HA2 -0.339 3.625 3.960 0.007 0.000 0.686 11 G HA3 -0.339 3.625 3.960 0.007 0.000 0.686 11 G C -0.164 174.668 174.900 -0.114 0.000 1.343 11 G CA -0.164 44.809 45.100 -0.213 0.000 0.826 11 G HN 0.203 nan 8.290 nan 0.000 0.582 12 Y N 0.527 120.779 120.300 -0.081 0.000 2.207 12 Y HA -0.118 4.433 4.550 0.002 0.000 0.287 12 Y C 2.641 178.588 175.900 0.077 0.000 1.156 12 Y CA 2.213 60.293 58.100 -0.034 0.000 1.182 12 Y CB 0.103 38.526 38.460 -0.062 0.000 0.979 12 Y HN 0.677 nan 8.280 nan 0.000 0.521 13 D N -1.437 119.090 120.400 0.211 0.000 2.342 13 D HA 0.068 4.713 4.640 0.007 0.000 0.221 13 D C 1.912 178.268 176.300 0.093 0.000 1.101 13 D CA 0.606 54.691 54.000 0.141 0.000 0.837 13 D CB -0.688 40.172 40.800 0.099 0.000 0.938 13 D HN 0.249 nan 8.370 nan 0.000 0.508 14 G N 0.675 109.562 108.800 0.145 0.000 2.450 14 G HA2 -0.166 3.798 3.960 0.007 0.000 0.220 14 G HA3 -0.166 3.798 3.960 0.007 0.000 0.220 14 G C 1.350 176.129 174.900 -0.202 0.000 1.130 14 G CA 0.380 45.514 45.100 0.058 0.000 0.760 14 G HN 0.398 nan 8.290 nan 0.000 0.557 15 L N 0.249 121.308 121.223 -0.273 0.000 2.728 15 L HA 0.342 4.686 4.340 0.007 0.000 0.238 15 L C 2.754 179.564 176.870 -0.100 0.000 1.143 15 L CA 0.205 54.862 54.840 -0.306 0.000 0.937 15 L CB 0.310 42.108 42.059 -0.434 0.000 1.225 15 L HN 0.237 nan 8.230 nan 0.000 0.507 16 A N 0.916 123.716 122.820 -0.034 0.000 1.877 16 A HA -0.140 4.185 4.320 0.007 0.000 0.216 16 A C 2.471 180.057 177.584 0.004 0.000 1.186 16 A CA 1.687 53.733 52.037 0.015 0.000 0.620 16 A CB -0.384 18.636 19.000 0.033 0.000 0.822 16 A HN 0.362 nan 8.150 nan 0.000 0.443 17 A N -1.101 121.710 122.820 -0.014 0.000 2.186 17 A HA -0.086 4.238 4.320 0.007 0.000 0.219 17 A C 1.807 179.382 177.584 -0.015 0.000 1.159 17 A CA 1.644 53.673 52.037 -0.013 0.000 0.680 17 A CB -0.265 18.724 19.000 -0.019 0.000 0.787 17 A HN 0.491 nan 8.150 nan 0.000 0.467 18 K N -2.053 118.330 120.400 -0.029 0.000 2.469 18 K HA 0.317 4.641 4.320 0.007 0.000 0.204 18 K C 0.649 177.267 176.600 0.030 0.000 1.047 18 K CA 0.431 56.706 56.287 -0.020 0.000 1.072 18 K CB 0.523 32.980 32.500 -0.072 0.000 0.863 18 K HN 0.544 nan 8.250 nan 0.000 0.530 19 G N 1.528 110.368 108.800 0.067 0.000 2.175 19 G HA2 -0.157 3.807 3.960 0.007 0.000 0.182 19 G HA3 -0.157 3.807 3.960 0.007 0.000 0.182 19 G C -0.115 174.929 174.900 0.241 0.000 1.003 19 G CA -0.588 44.609 45.100 0.162 0.000 0.666 19 G HN 0.187 nan 8.290 nan 0.000 0.506 20 I N 2.659 123.332 120.570 0.172 0.000 2.439 20 I HA 0.435 4.610 4.170 0.007 0.000 0.283 20 I C 0.788 177.008 176.117 0.171 0.000 1.023 20 I CA -0.647 60.799 61.300 0.243 0.000 1.100 20 I CB 1.813 39.999 38.000 0.310 0.000 1.238 20 I HN 0.269 nan 8.210 nan 0.000 0.445 21 S N 4.789 120.588 115.700 0.165 0.000 2.600 21 S HA 0.201 4.675 4.470 0.007 0.000 0.265 21 S C 1.153 175.863 174.600 0.183 0.000 1.325 21 S CA -0.484 57.795 58.200 0.132 0.000 1.002 21 S CB 1.658 64.913 63.200 0.092 0.000 0.921 21 S HN 0.774 nan 8.310 nan 0.000 0.554 22 K N 0.826 121.317 120.400 0.152 0.000 2.044 22 K HA -0.254 4.071 4.320 0.007 0.000 0.210 22 K C 2.148 178.868 176.600 0.199 0.000 1.049 22 K CA 2.052 58.444 56.287 0.175 0.000 0.927 22 K CB -0.395 32.175 32.500 0.117 0.000 0.713 22 K HN 0.864 nan 8.250 nan 0.000 0.443 23 E N 0.160 120.471 120.200 0.185 0.000 2.038 23 E HA -0.315 4.040 4.350 0.007 0.000 0.195 23 E C 2.156 178.989 176.600 0.389 0.000 1.000 23 E CA 1.759 58.315 56.400 0.259 0.000 0.803 23 E CB -0.075 29.758 29.700 0.222 0.000 0.750 23 E HN 0.290 nan 8.360 nan 0.000 0.448 24 Q N 0.261 120.259 119.800 0.331 0.000 2.096 24 Q HA -0.138 4.207 4.340 0.007 0.000 0.204 24 Q C 2.053 178.379 176.000 0.543 0.000 0.982 24 Q CA 1.989 58.027 55.803 0.392 0.000 0.850 24 Q CB -0.210 28.724 28.738 0.327 0.000 0.901 24 Q HN 0.249 nan 8.270 nan 0.000 0.422 25 V N -0.067 120.152 119.914 0.507 0.000 2.358 25 V HA -0.233 3.892 4.120 0.007 0.000 0.246 25 V C 2.183 178.593 176.094 0.528 0.000 1.047 25 V CA 2.068 64.702 62.300 0.556 0.000 1.035 25 V CB -0.991 31.078 31.823 0.410 0.000 0.658 25 V HN 0.449 nan 8.190 nan 0.000 0.452 26 T N 0.237 115.041 114.554 0.417 0.000 2.652 26 T HA -0.176 4.178 4.350 0.007 0.000 0.267 26 T C 1.706 176.519 174.700 0.189 0.000 1.039 26 T CA 1.915 64.148 62.100 0.222 0.000 1.153 26 T CB -0.417 68.386 68.868 -0.107 0.000 0.863 26 T HN 0.357 nan 8.240 nan 0.000 0.428 27 F N 0.455 120.555 119.950 0.250 0.000 2.134 27 F HA -0.042 4.487 4.527 0.003 0.000 0.299 27 F C 2.451 178.474 175.800 0.371 0.000 1.097 27 F CA 1.387 59.517 58.000 0.217 0.000 1.264 27 F CB -0.535 38.570 39.000 0.176 0.000 1.001 27 F HN 0.340 nan 8.300 nan 0.000 0.479 28 H N -2.164 117.274 119.070 0.613 0.000 2.319 28 H HA -0.271 4.288 4.556 0.005 0.000 0.299 28 H C 2.207 177.930 175.328 0.659 0.000 1.092 28 H CA 1.823 58.283 56.048 0.687 0.000 1.302 28 H CB -0.140 30.167 29.762 0.907 0.000 1.373 28 H HN 0.313 nan 8.280 nan 0.000 0.497 29 Y N 1.068 121.738 120.300 0.616 0.000 2.153 29 Y HA -0.143 4.413 4.550 0.010 0.000 0.289 29 Y C 2.099 178.131 175.900 0.220 0.000 1.119 29 Y CA 1.551 59.889 58.100 0.396 0.000 1.116 29 Y CB -0.131 38.346 38.460 0.029 0.000 1.004 29 Y HN 0.209 nan 8.280 nan 0.000 0.501 30 D N -0.271 120.295 120.400 0.276 0.000 2.144 30 D HA -0.123 4.522 4.640 0.007 0.000 0.200 30 D C 1.857 178.101 176.300 -0.093 0.000 0.978 30 D CA 1.192 55.227 54.000 0.058 0.000 0.833 30 D CB 0.083 40.881 40.800 -0.003 0.000 0.961 30 D HN 0.279 nan 8.370 nan 0.000 0.470 31 K N -0.352 119.995 120.400 -0.090 0.000 2.157 31 K HA 0.072 4.397 4.320 0.007 0.000 0.207 31 K C 2.125 178.505 176.600 -0.367 0.000 1.030 31 K CA 0.613 56.756 56.287 -0.240 0.000 0.965 31 K CB -0.759 31.593 32.500 -0.247 0.000 0.877 31 K HN 0.278 nan 8.250 nan 0.000 0.460 32 H N 0.188 119.153 119.070 -0.175 0.000 2.284 32 H HA -0.052 4.508 4.556 0.006 0.000 0.304 32 H C 2.266 177.283 175.328 -0.517 0.000 1.069 32 H CA 1.523 57.301 56.048 -0.450 0.000 1.327 32 H CB -0.316 29.106 29.762 -0.566 0.000 1.387 32 H HN 0.428 nan 8.280 nan 0.000 0.498 33 H N -0.128 118.819 119.070 -0.204 0.000 2.270 33 H HA -0.142 4.417 4.556 0.006 0.000 0.299 33 H C 2.338 177.543 175.328 -0.204 0.000 1.077 33 H CA 1.342 57.275 56.048 -0.192 0.000 1.294 33 H CB 0.219 29.949 29.762 -0.053 0.000 1.371 33 H HN 0.085 nan 8.280 nan 0.000 0.491 34 M N 0.542 119.973 119.600 -0.282 0.000 2.213 34 M HA -0.032 4.453 4.480 0.007 0.000 0.263 34 M C 2.402 178.584 176.300 -0.196 0.000 1.062 34 M CA 1.488 56.613 55.300 -0.292 0.000 1.105 34 M CB -0.534 31.883 32.600 -0.305 0.000 1.385 34 M HN 0.364 nan 8.290 nan 0.000 0.417 35 G N -1.039 107.603 108.800 -0.263 0.000 2.469 35 G HA2 -0.273 3.691 3.960 0.007 0.000 0.219 35 G HA3 -0.273 3.691 3.960 0.007 0.000 0.219 35 G C 1.178 175.942 174.900 -0.228 0.000 1.150 35 G CA 1.252 46.179 45.100 -0.287 0.000 0.763 35 G HN 0.502 nan 8.290 nan 0.000 0.561 36 Y N 0.516 120.771 120.300 -0.075 0.000 2.181 36 Y HA -0.066 4.488 4.550 0.007 0.000 0.288 36 Y C 3.039 178.894 175.900 -0.075 0.000 1.146 36 Y CA 0.613 58.675 58.100 -0.063 0.000 1.164 36 Y CB -0.938 37.492 38.460 -0.050 0.000 0.982 36 Y HN 0.047 nan 8.280 nan 0.000 0.515 37 V N -0.600 119.358 119.914 0.074 0.000 2.287 37 V HA -0.326 3.798 4.120 0.007 0.000 0.248 37 V C 2.235 178.339 176.094 0.016 0.000 1.053 37 V CA 2.450 64.762 62.300 0.020 0.000 1.027 37 V CB -1.177 30.637 31.823 -0.016 0.000 0.646 37 V HN 0.446 nan 8.190 nan 0.000 0.447 38 T N -0.513 114.034 114.554 -0.013 0.000 2.684 38 T HA -0.235 4.119 4.350 0.007 0.000 0.267 38 T C 1.956 176.660 174.700 0.006 0.000 1.036 38 T CA 1.617 63.712 62.100 -0.009 0.000 1.148 38 T CB -0.232 68.611 68.868 -0.042 0.000 0.863 38 T HN 0.441 nan 8.240 nan 0.000 0.436 39 K N 0.208 120.609 120.400 0.003 0.000 2.097 39 K HA 0.021 4.346 4.320 0.007 0.000 0.205 39 K C 2.199 178.808 176.600 0.015 0.000 1.050 39 K CA 0.735 57.033 56.287 0.018 0.000 0.938 39 K CB -0.297 32.226 32.500 0.038 0.000 0.718 39 K HN 0.145 nan 8.250 nan 0.000 0.442 40 L N 1.844 123.059 121.223 -0.015 0.000 2.056 40 L HA -0.117 4.228 4.340 0.007 0.000 0.207 40 L C 1.536 178.416 176.870 0.017 0.000 1.078 40 L CA 1.663 56.447 54.840 -0.092 0.000 0.749 40 L CB -0.526 41.337 42.059 -0.327 0.000 0.901 40 L HN 0.111 nan 8.230 nan 0.000 0.433 41 N N 0.143 118.902 118.700 0.099 0.000 2.149 41 N HA -0.149 4.595 4.740 0.007 0.000 0.188 41 N C 1.813 177.389 175.510 0.110 0.000 1.019 41 N CA 1.480 54.635 53.050 0.175 0.000 0.857 41 N CB -0.369 38.204 38.487 0.143 0.000 0.997 41 N HN 0.519 nan 8.380 nan 0.000 0.426 42 A N 0.820 123.681 122.820 0.067 0.000 1.898 42 A HA 0.057 4.381 4.320 0.007 0.000 0.216 42 A C 2.355 179.972 177.584 0.056 0.000 1.181 42 A CA 1.814 53.882 52.037 0.050 0.000 0.620 42 A CB -0.762 18.258 19.000 0.033 0.000 0.819 42 A HN 0.307 nan 8.150 nan 0.000 0.442 43 A N -0.222 122.633 122.820 0.057 0.000 1.930 43 A HA 0.201 4.525 4.320 0.007 0.000 0.217 43 A C 2.424 180.060 177.584 0.086 0.000 1.175 43 A CA 1.907 53.980 52.037 0.060 0.000 0.627 43 A CB -0.847 18.179 19.000 0.044 0.000 0.815 43 A HN 1.035 nan 8.150 nan 0.000 0.443 44 A N -0.153 122.746 122.820 0.132 0.000 2.066 44 A HA -0.115 4.209 4.320 0.007 0.000 0.218 44 A C 1.843 179.491 177.584 0.108 0.000 1.157 44 A CA 1.650 53.792 52.037 0.175 0.000 0.670 44 A CB -0.687 18.521 19.000 0.346 0.000 0.804 44 A HN 0.566 nan 8.150 nan 0.000 0.453 45 N N 0.845 119.596 118.700 0.085 0.000 2.094 45 N HA -0.169 4.575 4.740 0.007 0.000 0.191 45 N C 1.660 177.196 175.510 0.043 0.000 1.023 45 N CA 2.177 55.260 53.050 0.055 0.000 0.857 45 N CB -0.142 38.373 38.487 0.046 0.000 1.013 45 N HN 0.502 nan 8.380 nan 0.000 0.426 46 S N -2.427 113.301 115.700 0.046 0.000 2.540 46 S HA 0.187 4.662 4.470 0.007 0.000 0.218 46 S C 0.223 174.847 174.600 0.039 0.000 0.977 46 S CA -0.510 57.712 58.200 0.037 0.000 0.918 46 S CB 0.155 63.375 63.200 0.034 0.000 0.806 46 S HN 0.204 nan 8.310 nan 0.000 0.496 47 N N 1.818 120.548 118.700 0.050 0.000 2.762 47 N HA 0.410 5.154 4.740 0.007 0.000 0.252 47 N C -2.651 172.891 175.510 0.055 0.000 1.269 47 N CA -2.081 51.000 53.050 0.053 0.000 0.799 47 N CB 1.579 40.105 38.487 0.065 0.000 1.173 47 N HN -0.090 nan 8.380 nan 0.000 0.516 48 P HA -0.066 nan 4.420 nan 0.000 0.218 48 P C 1.025 178.343 177.300 0.029 0.000 1.148 48 P CA 1.040 64.156 63.100 0.026 0.000 0.822 48 P CB 0.383 32.093 31.700 0.016 0.000 0.784 49 A N -0.361 122.481 122.820 0.037 0.000 1.877 49 A HA -0.190 4.134 4.320 0.007 0.000 0.216 49 A C 2.144 179.767 177.584 0.065 0.000 1.186 49 A CA 1.617 53.679 52.037 0.041 0.000 0.620 49 A CB -1.678 17.345 19.000 0.038 0.000 0.822 49 A HN 0.178 nan 8.150 nan 0.000 0.443 50 L N -0.069 121.208 121.223 0.090 0.000 2.042 50 L HA -0.091 4.254 4.340 0.007 0.000 0.210 50 L C 2.623 179.620 176.870 0.212 0.000 1.076 50 L CA 2.292 57.221 54.840 0.148 0.000 0.749 50 L CB -0.807 41.339 42.059 0.146 0.000 0.893 50 L HN 0.349 nan 8.230 nan 0.000 0.432 51 A N -0.652 122.251 122.820 0.138 0.000 2.024 51 A HA -0.071 4.253 4.320 0.007 0.000 0.220 51 A C 2.253 179.753 177.584 -0.140 0.000 1.164 51 A CA 1.637 53.685 52.037 0.017 0.000 0.643 51 A CB -0.976 18.016 19.000 -0.013 0.000 0.806 51 A HN 0.586 nan 8.150 nan 0.000 0.451 52 A N -1.052 121.745 122.820 -0.038 0.000 2.275 52 A HA 0.238 4.562 4.320 0.007 0.000 0.212 52 A C 0.874 178.452 177.584 -0.009 0.000 1.201 52 A CA -0.047 51.959 52.037 -0.051 0.000 0.843 52 A CB -0.020 18.967 19.000 -0.021 0.000 0.873 52 A HN 0.440 nan 8.150 nan 0.000 0.492 53 K N 1.508 121.946 120.400 0.063 0.000 2.205 53 K HA 0.340 4.665 4.320 0.007 0.000 0.279 53 K C 0.416 177.125 176.600 0.180 0.000 1.027 53 K CA -0.050 56.309 56.287 0.119 0.000 0.932 53 K CB 1.180 33.772 32.500 0.153 0.000 1.032 53 K HN 0.394 nan 8.250 nan 0.000 0.466 54 S N 0.900 116.686 115.700 0.144 0.000 2.584 54 S HA 0.002 4.476 4.470 0.007 0.000 0.270 54 S C 1.445 176.195 174.600 0.251 0.000 1.346 54 S CA -0.826 57.488 58.200 0.191 0.000 1.018 54 S CB 1.030 64.305 63.200 0.126 0.000 0.899 54 S HN 0.347 nan 8.310 nan 0.000 0.542 55 V N 2.109 122.194 119.914 0.286 0.000 2.332 55 V HA -0.189 3.936 4.120 0.007 0.000 0.248 55 V C 2.708 178.846 176.094 0.074 0.000 1.055 55 V CA 2.417 64.819 62.300 0.170 0.000 1.038 55 V CB -1.120 30.821 31.823 0.196 0.000 0.651 55 V HN 0.952 nan 8.190 nan 0.000 0.450 56 E N -0.536 119.716 120.200 0.087 0.000 2.106 56 E HA -0.231 4.124 4.350 0.007 0.000 0.192 56 E C 2.226 178.816 176.600 -0.018 0.000 0.984 56 E CA 1.247 57.635 56.400 -0.020 0.000 0.806 56 E CB -0.093 29.607 29.700 0.000 0.000 0.750 56 E HN 0.689 nan 8.360 nan 0.000 0.458 57 E N 0.554 120.776 120.200 0.036 0.000 2.077 57 E HA -0.172 4.183 4.350 0.007 0.000 0.193 57 E C 2.060 178.688 176.600 0.046 0.000 0.989 57 E CA 0.838 57.261 56.400 0.040 0.000 0.800 57 E CB -0.038 29.697 29.700 0.059 0.000 0.746 57 E HN 0.257 nan 8.360 nan 0.000 0.452 58 I N 0.806 121.410 120.570 0.057 0.000 2.226 58 I HA -0.276 3.898 4.170 0.007 0.000 0.245 58 I C 2.267 178.426 176.117 0.071 0.000 1.100 58 I CA 1.042 62.375 61.300 0.056 0.000 1.374 58 I CB -0.219 37.794 38.000 0.022 0.000 1.057 58 I HN 0.104 nan 8.210 nan 0.000 0.413 59 I N 0.378 120.946 120.570 -0.002 0.000 2.208 59 I HA -0.293 3.881 4.170 0.007 0.000 0.245 59 I C 2.584 178.803 176.117 0.171 0.000 1.097 59 I CA 1.511 62.827 61.300 0.028 0.000 1.363 59 I CB -0.355 37.525 38.000 -0.201 0.000 1.051 59 I HN 0.153 nan 8.210 nan 0.000 0.413 60 R N -0.270 120.259 120.500 0.048 0.000 2.193 60 R HA -0.048 4.296 4.340 0.007 0.000 0.213 60 R C 1.974 178.295 176.300 0.035 0.000 1.055 60 R CA 1.718 57.832 56.100 0.023 0.000 0.995 60 R CB -0.096 30.193 30.300 -0.019 0.000 0.893 60 R HN 0.516 nan 8.270 nan 0.000 0.459 61 T N -3.245 111.346 114.554 0.062 0.000 2.980 61 T HA 0.163 4.518 4.350 0.007 0.000 0.252 61 T C 0.537 175.270 174.700 0.054 0.000 0.962 61 T CA -0.389 61.737 62.100 0.043 0.000 0.932 61 T CB 0.561 69.450 68.868 0.036 0.000 1.188 61 T HN -0.174 nan 8.240 nan 0.000 0.500 62 E N 1.544 121.806 120.200 0.104 0.000 2.250 62 E HA 0.636 4.990 4.350 0.007 0.000 0.265 62 E C -0.515 176.160 176.600 0.125 0.000 1.033 62 E CA -0.565 55.901 56.400 0.111 0.000 0.888 62 E CB 1.306 31.081 29.700 0.124 0.000 1.151 62 E HN 0.213 nan 8.360 nan 0.000 0.412 63 K N -0.334 120.116 120.400 0.083 0.000 2.444 63 K HA 0.639 4.964 4.320 0.007 0.000 0.252 63 K C 0.380 177.034 176.600 0.090 0.000 0.993 63 K CA -0.367 55.929 56.287 0.016 0.000 0.847 63 K CB 1.752 34.230 32.500 -0.037 0.000 1.340 63 K HN 0.716 nan 8.250 nan 0.000 0.446 64 G N 1.432 110.278 108.800 0.076 0.000 2.562 64 G HA2 -0.243 3.722 3.960 0.007 0.000 0.250 64 G HA3 -0.243 3.722 3.960 0.007 0.000 0.250 64 G C -1.929 173.074 174.900 0.173 0.000 1.269 64 G CA -0.163 45.002 45.100 0.108 0.000 0.919 64 G HN 0.409 nan 8.290 nan 0.000 0.574 65 P HA -0.030 nan 4.420 nan 0.000 0.216 65 P C 2.164 179.528 177.300 0.107 0.000 1.150 65 P CA 1.587 64.762 63.100 0.125 0.000 0.843 65 P CB 0.017 31.774 31.700 0.095 0.000 0.787 66 I N -1.605 119.022 120.570 0.095 0.000 2.252 66 I HA -0.191 3.983 4.170 0.007 0.000 0.245 66 I C 2.182 178.323 176.117 0.039 0.000 1.102 66 I CA 1.039 62.369 61.300 0.049 0.000 1.385 66 I CB -1.678 36.352 38.000 0.050 0.000 1.064 66 I HN -0.055 nan 8.210 nan 0.000 0.414 67 F N 2.341 122.283 119.950 -0.014 0.000 2.065 67 F HA -0.291 4.241 4.527 0.008 0.000 0.298 67 F C 2.279 178.063 175.800 -0.028 0.000 1.112 67 F CA 2.205 60.191 58.000 -0.023 0.000 1.212 67 F CB -0.722 38.272 39.000 -0.009 0.000 0.975 67 F HN 0.188 nan 8.300 nan 0.000 0.476 68 N N 0.464 119.199 118.700 0.058 0.000 2.094 68 N HA -0.234 4.510 4.740 0.007 0.000 0.191 68 N C 1.941 177.304 175.510 -0.245 0.000 1.023 68 N CA 1.614 54.633 53.050 -0.050 0.000 0.857 68 N CB -0.304 38.273 38.487 0.149 0.000 1.013 68 N HN 0.347 nan 8.380 nan 0.000 0.426 69 L N 0.782 121.907 121.223 -0.163 0.000 1.976 69 L HA -0.156 4.189 4.340 0.007 0.000 0.209 69 L C 2.687 179.393 176.870 -0.274 0.000 1.071 69 L CA 1.160 55.898 54.840 -0.169 0.000 0.746 69 L CB -0.682 41.338 42.059 -0.064 0.000 0.890 69 L HN 0.210 nan 8.230 nan 0.000 0.432 70 A N 0.024 122.666 122.820 -0.297 0.000 1.908 70 A HA -0.209 4.115 4.320 0.007 0.000 0.218 70 A C 2.510 179.918 177.584 -0.294 0.000 1.181 70 A CA 1.953 53.819 52.037 -0.285 0.000 0.627 70 A CB -0.811 18.032 19.000 -0.262 0.000 0.818 70 A HN 0.440 nan 8.150 nan 0.000 0.445 71 A N -1.350 121.151 122.820 -0.533 0.000 1.902 71 A HA -0.184 4.141 4.320 0.007 0.000 0.217 71 A C 2.120 179.524 177.584 -0.300 0.000 1.181 71 A CA 1.685 53.411 52.037 -0.518 0.000 0.623 71 A CB -0.469 17.973 19.000 -0.931 0.000 0.818 71 A HN 0.492 nan 8.150 nan 0.000 0.443 72 Q N -0.298 119.273 119.800 -0.382 0.000 2.124 72 Q HA -0.095 4.250 4.340 0.007 0.000 0.202 72 Q C 2.115 178.037 176.000 -0.130 0.000 0.977 72 Q CA 1.243 56.814 55.803 -0.385 0.000 0.850 72 Q CB -0.448 27.552 28.738 -1.230 0.000 0.901 72 Q HN 0.789 nan 8.270 nan 0.000 0.429 73 I N -0.018 120.497 120.570 -0.092 0.000 2.127 73 I HA -0.293 3.882 4.170 0.007 0.000 0.241 73 I C 2.209 178.451 176.117 0.207 0.000 1.075 73 I CA 1.291 62.693 61.300 0.171 0.000 1.334 73 I CB -0.401 37.677 38.000 0.130 0.000 1.040 73 I HN 0.078 nan 8.210 nan 0.000 0.405 74 F N 2.250 122.199 119.950 -0.001 0.000 2.069 74 F HA -0.289 4.244 4.527 0.009 0.000 0.298 74 F C 2.381 178.186 175.800 0.007 0.000 1.113 74 F CA 1.917 59.934 58.000 0.028 0.000 1.214 74 F CB -0.390 38.578 39.000 -0.053 0.000 0.978 74 F HN 0.076 nan 8.300 nan 0.000 0.474 75 N N -0.159 118.537 118.700 -0.007 0.000 2.104 75 N HA -0.200 4.544 4.740 0.007 0.000 0.190 75 N C 1.625 176.824 175.510 -0.519 0.000 1.024 75 N CA 1.967 54.741 53.050 -0.461 0.000 0.853 75 N CB -0.870 36.806 38.487 -1.352 0.000 1.008 75 N HN 0.464 nan 8.380 nan 0.000 0.424 76 H N 0.398 119.250 119.070 -0.364 0.000 2.357 76 H HA 0.098 4.658 4.556 0.006 0.000 0.301 76 H C 1.667 176.774 175.328 -0.368 0.000 1.082 76 H CA 1.056 56.812 56.048 -0.487 0.000 1.342 76 H CB -0.086 29.058 29.762 -1.030 0.000 1.389 76 H HN 0.190 nan 8.280 nan 0.000 0.511 77 N N 0.170 118.894 118.700 0.038 0.000 2.061 77 N HA -0.183 4.562 4.740 0.007 0.000 0.193 77 N C 1.674 177.202 175.510 0.030 0.000 1.030 77 N CA 1.093 54.277 53.050 0.223 0.000 0.856 77 N CB -0.609 37.970 38.487 0.153 0.000 1.023 77 N HN 0.255 nan 8.380 nan 0.000 0.424 78 F N 0.310 120.106 119.950 -0.257 0.000 2.186 78 F HA -0.151 4.381 4.527 0.009 0.000 0.299 78 F C 2.314 178.041 175.800 -0.122 0.000 1.090 78 F CA 0.795 58.666 58.000 -0.215 0.000 1.307 78 F CB -0.391 38.475 39.000 -0.223 0.000 1.019 78 F HN 0.035 nan 8.300 nan 0.000 0.489 79 Y N -0.624 119.577 120.300 -0.165 0.000 2.145 79 Y HA -0.268 4.287 4.550 0.009 0.000 0.286 79 Y C 1.896 177.708 175.900 -0.147 0.000 1.145 79 Y CA 1.797 59.773 58.100 -0.207 0.000 1.148 79 Y CB -1.143 37.095 38.460 -0.370 0.000 0.981 79 Y HN 0.140 nan 8.280 nan 0.000 0.507 80 W N 0.733 121.994 121.300 -0.065 0.000 2.363 80 W HA -0.132 4.530 4.660 0.003 0.000 0.296 80 W C 2.262 178.694 176.519 -0.145 0.000 1.212 80 W CA 0.791 58.069 57.345 -0.111 0.000 1.260 80 W CB -0.225 29.130 29.460 -0.176 0.000 1.131 80 W HN -0.017 nan 8.180 nan 0.000 0.530 81 E N 0.166 120.273 120.200 -0.155 0.000 2.268 81 E HA -0.115 4.240 4.350 0.007 0.000 0.195 81 E C 1.870 178.093 176.600 -0.627 0.000 0.995 81 E CA 1.011 57.117 56.400 -0.489 0.000 0.836 81 E CB -0.424 28.730 29.700 -0.909 0.000 0.763 81 E HN 0.164 nan 8.360 nan 0.000 0.491 82 S N 0.076 115.487 115.700 -0.481 0.000 2.607 82 S HA 0.087 4.561 4.470 0.007 0.000 0.224 82 S C 0.880 175.324 174.600 -0.259 0.000 0.969 82 S CA 0.416 58.455 58.200 -0.269 0.000 0.927 82 S CB 0.100 63.292 63.200 -0.013 0.000 0.772 82 S HN 0.160 nan 8.310 nan 0.000 0.533 83 M N 0.062 119.560 119.600 -0.170 0.000 2.644 83 M HA 0.531 5.015 4.480 0.007 0.000 0.304 83 M C -0.586 175.646 176.300 -0.114 0.000 1.215 83 M CA -0.452 54.706 55.300 -0.237 0.000 0.871 83 M CB 2.405 34.855 32.600 -0.248 0.000 1.740 83 M HN -0.042 nan 8.290 nan 0.000 0.464 84 S N -0.019 115.469 115.700 -0.354 0.000 2.543 84 S HA 0.498 4.973 4.470 0.007 0.000 0.274 84 S C -2.570 171.788 174.600 -0.404 0.000 1.149 84 S CA -0.991 57.006 58.200 -0.337 0.000 0.866 84 S CB 1.715 64.853 63.200 -0.104 0.000 1.111 84 S HN 0.431 nan 8.310 nan 0.000 0.457 85 P HA 0.088 nan 4.420 nan 0.000 0.226 85 P C 0.362 177.574 177.300 -0.146 0.000 1.153 85 P CA 0.796 63.739 63.100 -0.262 0.000 0.777 85 P CB -0.005 31.588 31.700 -0.177 0.000 0.794 86 N N -0.790 117.843 118.700 -0.111 0.000 2.238 86 N HA 0.115 4.860 4.740 0.007 0.000 0.222 86 N C 0.996 176.474 175.510 -0.054 0.000 1.133 86 N CA 0.153 53.169 53.050 -0.057 0.000 0.854 86 N CB 0.626 39.101 38.487 -0.020 0.000 1.041 86 N HN 0.108 nan 8.380 nan 0.000 0.510 87 G N -0.669 108.063 108.800 -0.113 0.000 2.543 87 G HA2 0.588 4.553 3.960 0.007 0.000 0.267 87 G HA3 0.588 4.553 3.960 0.007 0.000 0.267 87 G C 0.420 175.279 174.900 -0.067 0.000 1.406 87 G CA 0.217 45.238 45.100 -0.132 0.000 1.048 87 G HN 0.294 nan 8.290 nan 0.000 0.548 88 G N -2.574 106.188 108.800 -0.062 0.000 2.660 88 G HA2 0.469 4.434 3.960 0.007 0.000 0.247 88 G HA3 0.469 4.434 3.960 0.007 0.000 0.247 88 G C 0.953 176.021 174.900 0.281 0.000 1.328 88 G CA 0.443 45.600 45.100 0.095 0.000 0.884 88 G HN 2.700 nan 8.290 nan 0.000 0.531 89 G N -0.778 108.150 108.800 0.215 0.000 2.574 89 G HA2 0.030 3.995 3.960 0.007 0.000 0.282 89 G HA3 0.030 3.995 3.960 0.007 0.000 0.282 89 G C 0.059 174.991 174.900 0.054 0.000 1.257 89 G CA 1.213 46.374 45.100 0.101 0.000 0.956 89 G HN 1.511 nan 8.290 nan 0.000 0.560 90 E N 1.318 121.300 120.200 -0.365 0.000 2.244 90 E HA 0.519 4.873 4.350 0.007 0.000 0.266 90 E C -2.160 173.763 176.600 -1.129 0.000 0.914 90 E CA -1.633 54.139 56.400 -1.047 0.000 0.794 90 E CB 2.342 31.423 29.700 -1.031 0.000 1.210 90 E HN 0.425 nan 8.360 nan 0.000 0.414 91 P HA 0.045 nan 4.420 nan 0.000 0.275 91 P C -0.678 176.307 177.300 -0.524 0.000 1.266 91 P CA -0.298 62.198 63.100 -1.008 0.000 0.793 91 P CB 0.860 31.966 31.700 -0.989 0.000 1.074 92 S N -2.247 113.278 115.700 -0.293 0.000 2.745 92 S HA 0.740 5.215 4.470 0.007 0.000 0.306 92 S C 0.598 175.124 174.600 -0.124 0.000 1.137 92 S CA 0.097 58.185 58.200 -0.187 0.000 0.900 92 S CB 0.890 64.017 63.200 -0.122 0.000 1.176 92 S HN 0.889 nan 8.310 nan 0.000 0.520 93 G N 1.687 110.438 108.800 -0.081 0.000 2.596 93 G HA2 -0.335 3.630 3.960 0.007 0.000 0.295 93 G HA3 -0.335 3.630 3.960 0.007 0.000 0.295 93 G C 0.586 175.464 174.900 -0.037 0.000 1.240 93 G CA 0.754 45.831 45.100 -0.037 0.000 0.985 93 G HN 0.882 nan 8.290 nan 0.000 0.555 94 K N -0.592 119.819 120.400 0.019 0.000 2.057 94 K HA 0.004 4.329 4.320 0.007 0.000 0.207 94 K C 2.674 179.211 176.600 -0.104 0.000 1.049 94 K CA 1.587 57.918 56.287 0.073 0.000 0.931 94 K CB -0.277 32.378 32.500 0.258 0.000 0.714 94 K HN 0.307 nan 8.250 nan 0.000 0.440 95 L N 0.978 122.060 121.223 -0.235 0.000 2.056 95 L HA -0.095 4.249 4.340 0.007 0.000 0.207 95 L C 2.146 178.790 176.870 -0.377 0.000 1.078 95 L CA 1.748 56.263 54.840 -0.541 0.000 0.749 95 L CB -0.658 41.204 42.059 -0.328 0.000 0.901 95 L HN 0.101 nan 8.230 nan 0.000 0.433 96 A N -0.817 121.843 122.820 -0.267 0.000 1.908 96 A HA -0.182 4.142 4.320 0.007 0.000 0.218 96 A C 2.153 179.653 177.584 -0.141 0.000 1.181 96 A CA 1.703 53.600 52.037 -0.233 0.000 0.627 96 A CB -0.578 18.279 19.000 -0.237 0.000 0.818 96 A HN 0.509 nan 8.150 nan 0.000 0.445 97 E N -0.047 120.086 120.200 -0.112 0.000 2.077 97 E HA -0.117 4.237 4.350 0.007 0.000 0.193 97 E C 2.354 178.925 176.600 -0.048 0.000 0.989 97 E CA 1.315 57.681 56.400 -0.055 0.000 0.800 97 E CB -0.725 28.962 29.700 -0.022 0.000 0.746 97 E HN 0.565 nan 8.360 nan 0.000 0.452 98 A N 1.119 123.872 122.820 -0.112 0.000 1.933 98 A HA -0.135 4.189 4.320 0.007 0.000 0.218 98 A C 2.361 179.913 177.584 -0.053 0.000 1.175 98 A CA 1.025 53.004 52.037 -0.096 0.000 0.628 98 A CB -0.633 18.206 19.000 -0.268 0.000 0.814 98 A HN 0.183 nan 8.150 nan 0.000 0.444 99 I N -0.891 119.635 120.570 -0.073 0.000 2.163 99 I HA -0.308 3.866 4.170 0.007 0.000 0.243 99 I C 2.824 179.073 176.117 0.219 0.000 1.085 99 I CA 1.567 62.931 61.300 0.106 0.000 1.347 99 I CB -0.376 37.577 38.000 -0.077 0.000 1.044 99 I HN 0.329 nan 8.210 nan 0.000 0.408 100 R N 0.582 121.142 120.500 0.101 0.000 2.091 100 R HA -0.155 4.190 4.340 0.007 0.000 0.238 100 R C 2.343 178.691 176.300 0.079 0.000 1.136 100 R CA 1.599 57.761 56.100 0.102 0.000 0.959 100 R CB -0.444 29.886 30.300 0.050 0.000 0.856 100 R HN 0.376 nan 8.270 nan 0.000 0.437 101 A N -0.276 122.568 122.820 0.039 0.000 2.066 101 A HA -0.051 4.274 4.320 0.007 0.000 0.218 101 A C 1.990 179.557 177.584 -0.028 0.000 1.157 101 A CA 1.313 53.358 52.037 0.014 0.000 0.670 101 A CB 0.016 19.027 19.000 0.017 0.000 0.804 101 A HN 0.183 nan 8.150 nan 0.000 0.453 102 S N -1.942 113.714 115.700 -0.074 0.000 2.502 102 S HA 0.226 4.700 4.470 0.007 0.000 0.228 102 S C 0.951 175.268 174.600 -0.471 0.000 1.061 102 S CA 0.432 58.443 58.200 -0.315 0.000 0.935 102 S CB -0.148 62.756 63.200 -0.494 0.000 0.809 102 S HN 0.570 nan 8.310 nan 0.000 0.510 103 F N 0.463 120.460 119.950 0.079 0.000 2.706 103 F HA 0.396 4.929 4.527 0.010 0.000 0.308 103 F C 1.892 177.737 175.800 0.075 0.000 1.095 103 F CA 0.321 58.383 58.000 0.104 0.000 1.244 103 F CB 0.328 39.429 39.000 0.168 0.000 1.063 103 F HN 0.312 nan 8.300 nan 0.000 0.582 104 G N 0.548 109.465 108.800 0.196 0.000 2.336 104 G HA2 -0.231 3.734 3.960 0.007 0.000 0.233 104 G HA3 -0.231 3.734 3.960 0.007 0.000 0.233 104 G C 0.312 175.290 174.900 0.131 0.000 1.053 104 G CA 0.228 45.406 45.100 0.130 0.000 0.625 104 G HN 0.807 nan 8.290 nan 0.000 0.511 105 S N -1.676 114.131 115.700 0.178 0.000 2.595 105 S HA 0.595 5.069 4.470 0.007 0.000 0.270 105 S C 0.248 174.954 174.600 0.178 0.000 1.145 105 S CA 0.369 58.658 58.200 0.148 0.000 0.825 105 S CB 0.805 64.066 63.200 0.102 0.000 1.107 105 S HN 1.246 nan 8.310 nan 0.000 0.461 106 F N 1.956 121.922 119.950 0.027 0.000 2.134 106 F HA 0.099 4.630 4.527 0.006 0.000 0.299 106 F C 2.499 178.307 175.800 0.012 0.000 1.097 106 F CA 2.256 60.269 58.000 0.022 0.000 1.264 106 F CB -0.760 38.192 39.000 -0.080 0.000 1.001 106 F HN 0.862 nan 8.300 nan 0.000 0.479 107 A N -0.075 122.752 122.820 0.010 0.000 1.908 107 A HA -0.253 4.072 4.320 0.007 0.000 0.218 107 A C 2.137 179.605 177.584 -0.193 0.000 1.181 107 A CA 2.040 54.007 52.037 -0.117 0.000 0.627 107 A CB -0.760 18.229 19.000 -0.018 0.000 0.818 107 A HN 0.378 nan 8.150 nan 0.000 0.445 108 K N -0.882 119.473 120.400 -0.075 0.000 2.025 108 K HA -0.088 4.236 4.320 0.007 0.000 0.207 108 K C 1.606 178.133 176.600 -0.122 0.000 1.049 108 K CA 1.526 57.795 56.287 -0.030 0.000 0.933 108 K CB -0.630 31.933 32.500 0.105 0.000 0.714 108 K HN 0.410 nan 8.250 nan 0.000 0.438 109 F N 1.713 121.439 119.950 -0.373 0.000 2.065 109 F HA -0.267 4.264 4.527 0.006 0.000 0.298 109 F C 1.961 177.457 175.800 -0.508 0.000 1.112 109 F CA 2.152 59.673 58.000 -0.797 0.000 1.212 109 F CB -0.490 37.878 39.000 -1.054 0.000 0.975 109 F HN 0.010 nan 8.300 nan 0.000 0.476 110 K N 0.281 119.997 120.400 -1.141 0.000 2.063 110 K HA -0.270 4.055 4.320 0.007 0.000 0.208 110 K C 2.311 178.579 176.600 -0.554 0.000 1.048 110 K CA 1.815 57.384 56.287 -1.197 0.000 0.928 110 K CB -0.456 31.242 32.500 -1.336 0.000 0.713 110 K HN 0.572 nan 8.250 nan 0.000 0.442 111 E N 0.613 120.588 120.200 -0.376 0.000 2.058 111 E HA -0.231 4.124 4.350 0.007 0.000 0.194 111 E C 1.707 178.252 176.600 -0.092 0.000 0.997 111 E CA 1.555 57.852 56.400 -0.172 0.000 0.801 111 E CB 0.071 29.703 29.700 -0.114 0.000 0.746 111 E HN 0.382 nan 8.360 nan 0.000 0.450 112 E N -0.372 119.764 120.200 -0.107 0.000 2.077 112 E HA -0.187 4.168 4.350 0.007 0.000 0.193 112 E C 1.927 178.535 176.600 0.013 0.000 0.989 112 E CA 1.058 57.454 56.400 -0.007 0.000 0.800 112 E CB -0.237 29.515 29.700 0.085 0.000 0.746 112 E HN 0.285 nan 8.360 nan 0.000 0.452 113 F N 1.652 121.471 119.950 -0.218 0.000 2.146 113 F HA -0.184 4.347 4.527 0.007 0.000 0.298 113 F C 2.386 178.188 175.800 0.004 0.000 1.096 113 F CA 1.542 59.477 58.000 -0.107 0.000 1.275 113 F CB -0.288 38.573 39.000 -0.232 0.000 1.008 113 F HN -0.114 nan 8.300 nan 0.000 0.480 114 T N 0.268 115.015 114.554 0.323 0.000 2.708 114 T HA -0.219 4.135 4.350 0.007 0.000 0.266 114 T C 1.664 176.384 174.700 0.035 0.000 1.037 114 T CA 1.962 64.213 62.100 0.251 0.000 1.146 114 T CB -0.625 68.416 68.868 0.288 0.000 0.865 114 T HN 0.385 nan 8.240 nan 0.000 0.435 115 N N 0.991 119.698 118.700 0.011 0.000 2.104 115 N HA -0.067 4.677 4.740 0.007 0.000 0.190 115 N C 2.224 177.709 175.510 -0.042 0.000 1.024 115 N CA 0.933 53.975 53.050 -0.013 0.000 0.853 115 N CB -0.208 38.278 38.487 -0.001 0.000 1.008 115 N HN 0.357 nan 8.380 nan 0.000 0.424 116 A N 1.298 124.070 122.820 -0.080 0.000 1.865 116 A HA -0.080 4.244 4.320 0.007 0.000 0.217 116 A C 2.352 179.836 177.584 -0.168 0.000 1.191 116 A CA 1.849 53.816 52.037 -0.117 0.000 0.623 116 A CB -1.031 17.864 19.000 -0.176 0.000 0.826 116 A HN 0.354 nan 8.150 nan 0.000 0.444 117 A N -0.844 121.786 122.820 -0.317 0.000 1.877 117 A HA -0.004 4.321 4.320 0.007 0.000 0.216 117 A C 2.262 179.745 177.584 -0.168 0.000 1.186 117 A CA 1.915 53.751 52.037 -0.335 0.000 0.620 117 A CB -0.935 17.792 19.000 -0.455 0.000 0.822 117 A HN 0.412 nan 8.150 nan 0.000 0.443 118 V N -0.442 119.402 119.914 -0.117 0.000 2.379 118 V HA -0.088 4.037 4.120 0.007 0.000 0.245 118 V C 2.668 178.742 176.094 -0.033 0.000 1.044 118 V CA 1.845 64.098 62.300 -0.078 0.000 1.036 118 V CB -1.040 30.752 31.823 -0.052 0.000 0.664 118 V HN 0.617 nan 8.190 nan 0.000 0.453 119 G N -1.751 107.039 108.800 -0.018 0.000 2.650 119 G HA2 -0.155 3.810 3.960 0.007 0.000 0.214 119 G HA3 -0.155 3.810 3.960 0.007 0.000 0.214 119 G C 0.563 175.481 174.900 0.031 0.000 1.136 119 G CA -0.079 45.025 45.100 0.007 0.000 0.789 119 G HN 0.601 nan 8.290 nan 0.000 0.536 120 H N -0.203 118.841 119.070 -0.043 0.000 3.046 120 H HA 0.226 4.786 4.556 0.007 0.000 0.303 120 H C -0.762 174.584 175.328 0.029 0.000 1.002 120 H CA -0.540 55.496 56.048 -0.021 0.000 1.460 120 H CB -0.004 29.718 29.762 -0.067 0.000 1.493 120 H HN 0.025 nan 8.280 nan 0.000 0.559 121 F N 5.679 125.354 119.950 -0.459 0.000 2.411 121 F HA 0.411 4.943 4.527 0.008 0.000 0.350 121 F C 1.009 176.705 175.800 -0.173 0.000 1.114 121 F CA 1.054 58.897 58.000 -0.261 0.000 1.135 121 F CB 0.141 38.993 39.000 -0.246 0.000 1.120 121 F HN 0.919 nan 8.300 nan 0.000 0.495 122 G N 3.275 111.681 108.800 -0.655 0.000 2.593 122 G HA2 -0.199 3.765 3.960 0.007 0.000 0.237 122 G HA3 -0.199 3.765 3.960 0.007 0.000 0.237 122 G C -0.783 173.961 174.900 -0.261 0.000 1.312 122 G CA -0.439 44.414 45.100 -0.412 0.000 0.896 122 G HN 0.833 nan 8.290 nan 0.000 0.574 123 S N 0.869 116.275 115.700 -0.491 0.000 2.513 123 S HA 0.705 5.179 4.470 0.007 0.000 0.276 123 S C 0.807 175.027 174.600 -0.633 0.000 1.254 123 S CA 0.849 58.450 58.200 -0.998 0.000 1.053 123 S CB 0.977 62.975 63.200 -2.004 0.000 0.958 123 S HN 2.022 nan 8.310 nan 0.000 0.491 124 G N 1.719 110.173 108.800 -0.576 0.000 2.450 124 G HA2 0.540 4.504 3.960 0.007 0.000 0.273 124 G HA3 0.540 4.504 3.960 0.007 0.000 0.273 124 G C -2.507 172.001 174.900 -0.654 0.000 1.221 124 G CA -0.799 44.054 45.100 -0.413 0.000 0.900 124 G HN 0.577 nan 8.290 nan 0.000 0.483 125 W N -0.021 121.031 121.300 -0.414 0.000 3.274 125 W HA 0.706 5.370 4.660 0.007 0.000 0.327 125 W C -0.035 176.198 176.519 -0.476 0.000 1.172 125 W CA -0.438 56.652 57.345 -0.425 0.000 1.217 125 W CB 2.359 31.632 29.460 -0.312 0.000 1.376 125 W HN 0.816 nan 8.180 nan 0.000 0.507 126 A N 2.419 125.009 122.820 -0.382 0.000 2.292 126 A HA 0.867 5.191 4.320 0.007 0.000 0.319 126 A C -1.710 175.728 177.584 -0.244 0.000 1.206 126 A CA -0.400 51.378 52.037 -0.432 0.000 0.835 126 A CB 0.483 18.903 19.000 -0.966 0.000 1.164 126 A HN 0.655 nan 8.150 nan 0.000 0.505 127 W N 1.231 122.636 121.300 0.175 0.000 2.844 127 W HA 0.573 5.240 4.660 0.011 0.000 0.340 127 W C -0.637 176.286 176.519 0.674 0.000 1.093 127 W CA -0.664 56.974 57.345 0.488 0.000 1.212 127 W CB 1.816 31.534 29.460 0.431 0.000 1.422 127 W HN 0.541 nan 8.180 nan 0.000 0.515 128 L N 4.512 126.332 121.223 0.995 0.000 2.282 128 L HA 0.777 5.121 4.340 0.007 0.000 0.288 128 L C -0.410 176.845 176.870 0.642 0.000 1.033 128 L CA -0.811 54.516 54.840 0.812 0.000 0.807 128 L CB 0.529 43.009 42.059 0.702 0.000 1.209 128 L HN 0.315 nan 8.230 nan 0.000 0.423 129 V N 2.352 122.562 119.914 0.493 0.000 3.001 129 V HA 0.658 4.783 4.120 0.007 0.000 0.314 129 V C -0.843 175.391 176.094 0.234 0.000 1.099 129 V CA -0.793 61.677 62.300 0.283 0.000 0.989 129 V CB 1.678 33.533 31.823 0.054 0.000 1.040 129 V HN 0.920 nan 8.190 nan 0.000 0.434 130 Q N 1.271 121.168 119.800 0.163 0.000 2.312 130 Q HA 0.327 4.671 4.340 0.007 0.000 0.263 130 Q C -1.159 174.861 176.000 0.033 0.000 0.995 130 Q CA -0.613 55.274 55.803 0.140 0.000 0.853 130 Q CB 1.895 30.757 28.738 0.207 0.000 1.300 130 Q HN 0.966 nan 8.270 nan 0.000 0.448 131 D N 2.384 122.793 120.400 0.015 0.000 2.339 131 D HA 0.008 4.652 4.640 0.007 0.000 0.256 131 D C 0.723 177.013 176.300 -0.018 0.000 1.214 131 D CA 0.134 54.117 54.000 -0.029 0.000 0.877 131 D CB 1.431 42.214 40.800 -0.029 0.000 1.111 131 D HN 0.740 nan 8.370 nan 0.000 0.478 132 T N 0.182 114.714 114.554 -0.036 0.000 3.118 132 T HA -0.045 4.309 4.350 0.007 0.000 0.260 132 T C 1.546 176.226 174.700 -0.033 0.000 1.139 132 T CA 0.636 62.715 62.100 -0.035 0.000 1.085 132 T CB 0.107 68.949 68.868 -0.044 0.000 0.934 132 T HN 0.264 nan 8.240 nan 0.000 0.518 133 T N 2.622 117.157 114.554 -0.032 0.000 2.814 133 T HA -0.031 4.324 4.350 0.007 0.000 0.254 133 T C 2.407 177.095 174.700 -0.019 0.000 1.037 133 T CA 1.746 63.830 62.100 -0.026 0.000 1.143 133 T CB -0.592 68.259 68.868 -0.028 0.000 0.866 133 T HN 0.730 nan 8.240 nan 0.000 0.431 134 T N -0.813 113.732 114.554 -0.015 0.000 3.054 134 T HA 0.126 4.480 4.350 0.007 0.000 0.259 134 T C 0.957 175.658 174.700 0.002 0.000 1.092 134 T CA 0.416 62.511 62.100 -0.008 0.000 1.121 134 T CB -0.033 68.829 68.868 -0.011 0.000 0.912 134 T HN 0.156 nan 8.240 nan 0.000 0.489 135 K N -0.152 120.252 120.400 0.008 0.000 3.553 135 K HA -0.111 4.214 4.320 0.007 0.000 0.303 135 K C -0.188 176.456 176.600 0.075 0.000 1.327 135 K CA 0.858 57.166 56.287 0.035 0.000 0.983 135 K CB -1.758 30.760 32.500 0.031 0.000 1.275 135 K HN 0.530 nan 8.250 nan 0.000 0.453 136 K N 1.144 121.565 120.400 0.035 0.000 2.237 136 K HA 0.318 4.643 4.320 0.007 0.000 0.270 136 K C 0.708 177.329 176.600 0.036 0.000 1.015 136 K CA -0.318 55.976 56.287 0.011 0.000 0.949 136 K CB 0.595 33.073 32.500 -0.037 0.000 0.976 136 K HN 0.031 nan 8.250 nan 0.000 0.472 137 L N 3.042 124.269 121.223 0.008 0.000 2.334 137 L HA 0.361 4.705 4.340 0.007 0.000 0.277 137 L C 0.057 176.936 176.870 0.014 0.000 1.075 137 L CA -0.327 54.571 54.840 0.097 0.000 0.804 137 L CB 0.759 42.938 42.059 0.201 0.000 1.174 137 L HN 0.482 nan 8.230 nan 0.000 0.438 138 K N 1.574 122.148 120.400 0.289 0.000 2.508 138 K HA 0.545 4.870 4.320 0.007 0.000 0.260 138 K C -1.407 175.592 176.600 0.664 0.000 0.949 138 K CA -0.894 55.634 56.287 0.402 0.000 0.834 138 K CB 2.778 35.421 32.500 0.238 0.000 1.365 138 K HN 0.156 nan 8.250 nan 0.000 0.437 139 V N 2.285 122.634 119.914 0.725 0.000 2.583 139 V HA 0.380 4.505 4.120 0.007 0.000 0.287 139 V C -0.749 175.668 176.094 0.538 0.000 1.051 139 V CA -0.168 62.510 62.300 0.629 0.000 1.010 139 V CB 0.257 32.372 31.823 0.486 0.000 0.988 139 V HN 0.619 nan 8.190 nan 0.000 0.478 140 F N 3.835 123.987 119.950 0.337 0.000 2.588 140 F HA 0.526 5.057 4.527 0.007 0.000 0.314 140 F C -0.364 175.634 175.800 0.330 0.000 1.134 140 F CA -0.507 57.654 58.000 0.267 0.000 0.961 140 F CB 1.895 41.020 39.000 0.208 0.000 1.239 140 F HN 0.485 nan 8.300 nan 0.000 0.448 141 Q N 3.047 122.663 119.800 -0.307 0.000 2.266 141 Q HA 0.617 4.962 4.340 0.007 0.000 0.261 141 Q C -0.745 175.064 176.000 -0.319 0.000 0.985 141 Q CA -1.004 54.721 55.803 -0.131 0.000 0.873 141 Q CB 2.339 31.079 28.738 0.004 0.000 1.306 141 Q HN 0.739 nan 8.270 nan 0.000 0.447 142 T N -1.956 112.661 114.554 0.104 0.000 2.908 142 T HA 0.459 4.813 4.350 0.007 0.000 0.290 142 T C -1.056 173.832 174.700 0.314 0.000 1.034 142 T CA -0.794 61.425 62.100 0.198 0.000 1.010 142 T CB 1.549 70.636 68.868 0.365 0.000 1.068 142 T HN 0.570 nan 8.240 nan 0.000 0.481 143 H N 0.853 120.077 119.070 0.256 0.000 2.472 143 H HA 0.476 5.036 4.556 0.007 0.000 0.338 143 H C 0.427 175.944 175.328 0.315 0.000 1.133 143 H CA 0.403 56.633 56.048 0.303 0.000 1.216 143 H CB 0.695 30.611 29.762 0.257 0.000 1.497 143 H HN 0.918 nan 8.280 nan 0.000 0.500 144 D N 2.263 122.594 120.400 -0.114 0.000 4.134 144 D HA -0.299 4.346 4.640 0.007 0.000 0.141 144 D C 0.603 177.338 176.300 0.725 0.000 0.779 144 D CA 2.229 56.298 54.000 0.115 0.000 1.126 144 D CB -1.267 39.531 40.800 -0.004 0.000 0.523 144 D HN 0.617 nan 8.370 nan 0.000 0.513 145 A N 1.646 124.793 122.820 0.546 0.000 2.387 145 A HA 0.513 4.838 4.320 0.007 0.000 0.234 145 A C 1.137 178.921 177.584 0.333 0.000 1.253 145 A CA 1.008 53.301 52.037 0.427 0.000 0.894 145 A CB -0.206 18.929 19.000 0.225 0.000 0.963 145 A HN 0.544 nan 8.150 nan 0.000 0.508 146 G N -0.901 108.145 108.800 0.410 0.000 2.474 146 G HA2 0.292 4.257 3.960 0.007 0.000 0.233 146 G HA3 0.292 4.257 3.960 0.007 0.000 0.233 146 G C -0.204 174.827 174.900 0.218 0.000 1.278 146 G CA 0.618 45.931 45.100 0.355 0.000 0.861 146 G HN 0.676 nan 8.290 nan 0.000 0.567 147 C N 4.683 124.068 119.300 0.141 0.000 2.551 147 C HA 0.625 5.089 4.460 0.007 0.000 0.332 147 C C -1.392 173.461 174.990 -0.228 0.000 1.139 147 C CA -1.627 57.309 59.018 -0.136 0.000 1.328 147 C CB 1.837 29.456 27.740 -0.201 0.000 1.903 147 C HN 0.585 nan 8.230 nan 0.000 0.459 148 P HA -0.090 nan 4.420 nan 0.000 0.223 148 P C 1.392 178.469 177.300 -0.372 0.000 1.144 148 P CA 1.314 64.155 63.100 -0.431 0.000 0.783 148 P CB -0.007 31.261 31.700 -0.721 0.000 0.771 149 L N -0.312 120.662 121.223 -0.415 0.000 2.353 149 L HA -0.093 4.251 4.340 0.007 0.000 0.220 149 L C 2.303 179.057 176.870 -0.194 0.000 1.133 149 L CA 1.914 56.547 54.840 -0.344 0.000 0.798 149 L CB -1.564 40.197 42.059 -0.497 0.000 0.922 149 L HN 0.163 nan 8.230 nan 0.000 0.445 150 T N -4.159 110.323 114.554 -0.121 0.000 3.085 150 T HA -0.001 4.354 4.350 0.007 0.000 0.263 150 T C 0.813 175.466 174.700 -0.078 0.000 1.127 150 T CA 0.229 62.294 62.100 -0.059 0.000 1.103 150 T CB -0.022 68.837 68.868 -0.015 0.000 0.921 150 T HN 0.138 nan 8.240 nan 0.000 0.510 151 E N 0.745 120.875 120.200 -0.116 0.000 2.197 151 E HA 0.562 4.917 4.350 0.007 0.000 0.281 151 E C 1.087 177.606 176.600 -0.134 0.000 0.995 151 E CA -0.076 56.248 56.400 -0.125 0.000 0.808 151 E CB 1.702 31.284 29.700 -0.196 0.000 1.093 151 E HN 0.284 nan 8.360 nan 0.000 0.394 152 A N 3.718 126.478 122.820 -0.100 0.000 1.917 152 A HA -0.223 4.101 4.320 0.007 0.000 0.219 152 A C 1.011 178.536 177.584 -0.097 0.000 1.182 152 A CA 2.175 54.160 52.037 -0.087 0.000 0.633 152 A CB -0.227 18.735 19.000 -0.063 0.000 0.819 152 A HN 0.573 nan 8.150 nan 0.000 0.448 153 D N -1.641 118.692 120.400 -0.111 0.000 2.593 153 D HA 0.347 4.992 4.640 0.007 0.000 0.241 153 D C -0.281 175.943 176.300 -0.127 0.000 1.257 153 D CA -0.147 53.793 54.000 -0.100 0.000 0.828 153 D CB -0.383 40.371 40.800 -0.077 0.000 1.049 153 D HN 0.330 nan 8.370 nan 0.000 0.490 154 L N 0.482 121.599 121.223 -0.177 0.000 2.313 154 L HA 0.429 4.774 4.340 0.007 0.000 0.283 154 L C -0.034 176.729 176.870 -0.178 0.000 1.013 154 L CA -0.924 53.784 54.840 -0.220 0.000 0.816 154 L CB 2.125 43.944 42.059 -0.401 0.000 1.236 154 L HN -0.059 nan 8.230 nan 0.000 0.419 155 K N 6.163 126.505 120.400 -0.097 0.000 2.339 155 K HA 0.474 4.798 4.320 0.007 0.000 0.264 155 K C -2.534 174.078 176.600 0.020 0.000 0.986 155 K CA -1.670 54.596 56.287 -0.035 0.000 0.866 155 K CB 1.785 34.298 32.500 0.021 0.000 1.103 155 K HN 0.173 nan 8.250 nan 0.000 0.441 156 P HA 0.026 nan 4.420 nan 0.000 0.271 156 P C -0.046 177.501 177.300 0.413 0.000 1.216 156 P CA -0.291 62.850 63.100 0.068 0.000 0.776 156 P CB 0.943 32.420 31.700 -0.371 0.000 0.881 157 I N 1.487 122.424 120.570 0.612 0.000 3.443 157 I HA 0.160 4.334 4.170 0.007 0.000 0.277 157 I C 0.930 177.511 176.117 0.773 0.000 1.169 157 I CA 0.630 62.301 61.300 0.619 0.000 1.419 157 I CB -0.545 37.732 38.000 0.460 0.000 1.331 157 I HN 0.307 nan 8.210 nan 0.000 0.458 158 L N -2.202 119.547 121.223 0.877 0.000 2.540 158 L HA 0.819 5.164 4.340 0.007 0.000 0.256 158 L C -0.616 176.716 176.870 0.770 0.000 1.001 158 L CA -0.295 55.017 54.840 0.786 0.000 0.843 158 L CB 2.022 44.320 42.059 0.398 0.000 1.436 158 L HN -0.179 nan 8.230 nan 0.000 0.410 159 T N 0.060 114.929 114.554 0.524 0.000 2.916 159 T HA 0.590 4.944 4.350 0.007 0.000 0.305 159 T C -1.670 173.111 174.700 0.134 0.000 1.119 159 T CA -0.391 61.768 62.100 0.099 0.000 1.008 159 T CB 1.387 69.792 68.868 -0.773 0.000 1.129 159 T HN 0.979 nan 8.240 nan 0.000 0.480 160 C N 4.372 123.573 119.300 -0.165 0.000 2.301 160 C HA 0.582 5.046 4.460 0.007 0.000 0.323 160 C C -0.142 174.579 174.990 -0.448 0.000 1.265 160 C CA -0.801 57.939 59.018 -0.464 0.000 1.503 160 C CB -0.031 26.985 27.740 -1.205 0.000 2.195 160 C HN 0.942 nan 8.230 nan 0.000 0.477 161 D N 3.022 122.994 120.400 -0.713 0.000 2.434 161 D HA 0.136 4.780 4.640 0.007 0.000 0.252 161 D C 0.909 176.840 176.300 -0.614 0.000 1.185 161 D CA 0.365 53.627 54.000 -1.231 0.000 0.886 161 D CB 1.181 40.944 40.800 -1.728 0.000 1.148 161 D HN 0.646 nan 8.370 nan 0.000 0.483 162 V N 1.453 121.015 119.914 -0.587 0.000 3.253 162 V HA 0.339 4.464 4.120 0.007 0.000 0.320 162 V C 0.192 176.177 176.094 -0.182 0.000 1.442 162 V CA -0.950 61.225 62.300 -0.208 0.000 1.097 162 V CB -1.004 30.715 31.823 -0.174 0.000 1.008 162 V HN 0.292 nan 8.190 nan 0.000 0.463 163 W N 2.197 123.067 121.300 -0.717 0.000 2.314 163 W HA 0.208 4.872 4.660 0.006 0.000 0.339 163 W C 1.617 177.645 176.519 -0.819 0.000 1.293 163 W CA 0.621 57.514 57.345 -0.754 0.000 1.288 163 W CB 0.159 28.969 29.460 -1.083 0.000 1.186 163 W HN 0.319 nan 8.180 nan 0.000 0.566 164 E N 1.014 120.886 120.200 -0.547 0.000 2.130 164 E HA -0.334 4.021 4.350 0.007 0.000 0.196 164 E C 2.045 178.150 176.600 -0.825 0.000 0.998 164 E CA 1.883 57.777 56.400 -0.843 0.000 0.806 164 E CB -0.391 29.009 29.700 -0.500 0.000 0.738 164 E HN 0.691 nan 8.360 nan 0.000 0.459 165 H N -0.262 118.517 119.070 -0.485 0.000 2.489 165 H HA 0.053 4.613 4.556 0.006 0.000 0.295 165 H C 1.882 176.855 175.328 -0.592 0.000 1.082 165 H CA 0.919 56.670 56.048 -0.494 0.000 1.295 165 H CB -0.083 29.261 29.762 -0.697 0.000 1.380 165 H HN 0.140 nan 8.280 nan 0.000 0.548 166 A N 1.226 123.586 122.820 -0.768 0.000 2.015 166 A HA -0.141 4.184 4.320 0.007 0.000 0.219 166 A C 1.619 179.040 177.584 -0.272 0.000 1.163 166 A CA 1.326 53.029 52.037 -0.556 0.000 0.646 166 A CB -0.700 18.022 19.000 -0.464 0.000 0.806 166 A HN 0.780 nan 8.150 nan 0.000 0.448 167 Y N -7.127 112.923 120.300 -0.418 0.000 2.540 167 Y HA 0.417 4.969 4.550 0.004 0.000 0.257 167 Y C 1.523 177.397 175.900 -0.043 0.000 1.090 167 Y CA -0.686 57.219 58.100 -0.324 0.000 1.242 167 Y CB -0.314 37.615 38.460 -0.885 0.000 1.325 167 Y HN 0.046 nan 8.280 nan 0.000 0.544 168 Y N 1.381 121.476 120.300 -0.342 0.000 2.242 168 Y HA -0.124 4.433 4.550 0.010 0.000 0.291 168 Y C 2.063 177.929 175.900 -0.057 0.000 1.137 168 Y CA 1.920 59.903 58.100 -0.195 0.000 1.181 168 Y CB -0.110 38.175 38.460 -0.291 0.000 0.989 168 Y HN 0.192 nan 8.280 nan 0.000 0.527 169 I N -0.350 120.245 120.570 0.041 0.000 2.179 169 I HA -0.322 3.853 4.170 0.007 0.000 0.242 169 I C 1.722 177.805 176.117 -0.057 0.000 1.088 169 I CA 1.738 63.039 61.300 0.002 0.000 1.357 169 I CB -0.254 37.765 38.000 0.032 0.000 1.051 169 I HN 0.131 nan 8.210 nan 0.000 0.409 170 D N -0.912 119.451 120.400 -0.061 0.000 2.249 170 D HA -0.079 4.566 4.640 0.007 0.000 0.205 170 D C 1.253 177.202 176.300 -0.585 0.000 0.962 170 D CA 1.361 55.177 54.000 -0.306 0.000 0.860 170 D CB 0.243 40.857 40.800 -0.310 0.000 0.955 170 D HN 0.359 nan 8.370 nan 0.000 0.505 171 Y N -0.045 120.248 120.300 -0.011 0.000 2.540 171 Y HA 0.125 4.679 4.550 0.006 0.000 0.257 171 Y C 1.076 176.877 175.900 -0.166 0.000 1.090 171 Y CA -0.504 57.584 58.100 -0.018 0.000 1.242 171 Y CB 0.646 39.161 38.460 0.091 0.000 1.325 171 Y HN -0.347 nan 8.280 nan 0.000 0.544 172 K N 0.691 120.892 120.400 -0.332 0.000 1.888 172 K HA -0.351 3.974 4.320 0.007 0.000 0.114 172 K C 1.072 177.204 176.600 -0.781 0.000 1.252 172 K CA 1.796 57.462 56.287 -1.034 0.000 0.446 172 K CB -1.623 30.547 32.500 -0.551 0.000 0.566 172 K HN 0.510 nan 8.250 nan 0.000 0.937 173 N N 2.361 120.845 118.700 -0.359 0.000 2.520 173 N HA -0.142 4.603 4.740 0.007 0.000 0.185 173 N C 0.222 175.782 175.510 0.084 0.000 1.068 173 N CA 1.088 54.173 53.050 0.058 0.000 0.911 173 N CB -0.208 38.335 38.487 0.093 0.000 0.961 173 N HN 0.358 nan 8.380 nan 0.000 0.446 174 D N 1.437 121.861 120.400 0.041 0.000 2.619 174 D HA 0.091 4.736 4.640 0.007 0.000 0.224 174 D C 1.176 177.406 176.300 -0.116 0.000 1.133 174 D CA -0.300 53.707 54.000 0.012 0.000 1.017 174 D CB 0.051 40.895 40.800 0.073 0.000 1.077 174 D HN 0.178 nan 8.370 nan 0.000 0.503 175 R N 2.005 122.342 120.500 -0.272 0.000 2.081 175 R HA -0.090 4.255 4.340 0.007 0.000 0.235 175 R C -0.870 175.249 176.300 -0.301 0.000 1.131 175 R CA 1.033 56.789 56.100 -0.572 0.000 0.960 175 R CB -0.496 29.456 30.300 -0.580 0.000 0.856 175 R HN 0.267 nan 8.270 nan 0.000 0.436 176 P HA -0.176 nan 4.420 nan 0.000 0.216 176 P C 0.808 178.030 177.300 -0.129 0.000 1.154 176 P CA 2.187 65.220 63.100 -0.112 0.000 0.865 176 P CB -0.080 31.588 31.700 -0.053 0.000 0.789 177 A N -1.601 121.134 122.820 -0.142 0.000 1.930 177 A HA -0.227 4.097 4.320 0.007 0.000 0.217 177 A C 2.285 179.594 177.584 -0.458 0.000 1.175 177 A CA 1.496 53.438 52.037 -0.158 0.000 0.627 177 A CB -1.872 17.139 19.000 0.019 0.000 0.815 177 A HN 0.195 nan 8.150 nan 0.000 0.443 178 Y N 0.856 120.628 120.300 -0.881 0.000 2.145 178 Y HA -0.176 4.376 4.550 0.002 0.000 0.286 178 Y C 2.209 177.855 175.900 -0.423 0.000 1.145 178 Y CA 1.894 59.388 58.100 -1.011 0.000 1.148 178 Y CB -0.632 37.329 38.460 -0.832 0.000 0.981 178 Y HN 0.039 nan 8.280 nan 0.000 0.507 179 V N 1.082 120.641 119.914 -0.592 0.000 2.392 179 V HA -0.319 3.805 4.120 0.007 0.000 0.249 179 V C 2.429 178.402 176.094 -0.203 0.000 1.059 179 V CA 2.155 64.164 62.300 -0.484 0.000 1.051 179 V CB -0.709 30.953 31.823 -0.269 0.000 0.658 179 V HN 0.444 nan 8.190 nan 0.000 0.455 180 Q N -0.376 119.388 119.800 -0.059 0.000 2.079 180 Q HA -0.150 4.194 4.340 0.007 0.000 0.200 180 Q C 2.405 178.457 176.000 0.087 0.000 0.974 180 Q CA 2.037 57.926 55.803 0.143 0.000 0.840 180 Q CB -0.883 27.909 28.738 0.090 0.000 0.898 180 Q HN 0.619 nan 8.270 nan 0.000 0.430 181 T N 1.380 115.900 114.554 -0.056 0.000 2.720 181 T HA -0.149 4.205 4.350 0.007 0.000 0.268 181 T C 1.479 176.127 174.700 -0.087 0.000 1.037 181 T CA 1.145 63.227 62.100 -0.029 0.000 1.144 181 T CB -0.449 68.432 68.868 0.021 0.000 0.864 181 T HN 0.237 nan 8.240 nan 0.000 0.444 182 F N 0.469 120.181 119.950 -0.397 0.000 2.091 182 F HA -0.174 4.358 4.527 0.008 0.000 0.299 182 F C 1.779 177.366 175.800 -0.354 0.000 1.103 182 F CA 1.295 59.011 58.000 -0.473 0.000 1.228 182 F CB -0.581 37.983 39.000 -0.727 0.000 0.984 182 F HN 0.284 nan 8.300 nan 0.000 0.477 183 W N 0.201 121.455 121.300 -0.077 0.000 2.421 183 W HA -0.181 4.480 4.660 0.002 0.000 0.270 183 W C 1.892 178.343 176.519 -0.113 0.000 1.233 183 W CA 0.532 57.828 57.345 -0.082 0.000 1.226 183 W CB -0.439 29.052 29.460 0.051 0.000 1.121 183 W HN -0.031 nan 8.180 nan 0.000 0.579 184 N N -0.352 118.388 118.700 0.067 0.000 2.422 184 N HA -0.062 4.683 4.740 0.007 0.000 0.181 184 N C 1.476 176.916 175.510 -0.115 0.000 1.080 184 N CA 1.379 54.434 53.050 0.009 0.000 0.893 184 N CB 0.037 38.538 38.487 0.023 0.000 0.973 184 N HN 0.204 nan 8.380 nan 0.000 0.456 185 V N -3.234 116.516 119.914 -0.273 0.000 3.477 185 V HA 0.312 4.436 4.120 0.007 0.000 0.297 185 V C 0.794 176.559 176.094 -0.548 0.000 1.433 185 V CA -0.437 61.642 62.300 -0.369 0.000 1.052 185 V CB -0.086 31.515 31.823 -0.369 0.000 0.895 185 V HN -0.149 nan 8.190 nan 0.000 0.438 186 V N 3.503 122.977 119.914 -0.733 0.000 2.644 186 V HA 0.179 4.303 4.120 0.007 0.000 0.305 186 V C 0.384 175.978 176.094 -0.834 0.000 1.053 186 V CA 0.698 62.397 62.300 -1.002 0.000 1.186 186 V CB 0.614 31.781 31.823 -1.093 0.000 0.895 186 V HN 0.738 nan 8.190 nan 0.000 0.490 187 N N 6.550 124.841 118.700 -0.680 0.000 2.645 187 N HA 0.230 4.974 4.740 0.007 0.000 0.233 187 N C 0.320 175.638 175.510 -0.320 0.000 1.058 187 N CA -0.293 52.526 53.050 -0.385 0.000 0.942 187 N CB 0.237 38.619 38.487 -0.175 0.000 1.210 187 N HN 0.772 nan 8.380 nan 0.000 0.512 188 W N 1.429 122.744 121.300 0.026 0.000 2.465 188 W HA -0.046 4.619 4.660 0.007 0.000 0.268 188 W C 1.316 177.861 176.519 0.043 0.000 1.242 188 W CA -0.194 57.172 57.345 0.036 0.000 1.248 188 W CB 0.315 29.777 29.460 0.003 0.000 1.118 188 W HN 0.407 nan 8.180 nan 0.000 0.587 189 D N -0.860 119.668 120.400 0.212 0.000 2.097 189 D HA -0.241 4.403 4.640 0.007 0.000 0.195 189 D C 1.684 178.071 176.300 0.146 0.000 0.989 189 D CA 1.932 56.025 54.000 0.156 0.000 0.827 189 D CB -0.874 39.994 40.800 0.113 0.000 0.966 189 D HN 0.286 nan 8.370 nan 0.000 0.456 190 H N 0.746 119.837 119.070 0.035 0.000 2.321 190 H HA 0.011 4.572 4.556 0.008 0.000 0.300 190 H C 1.886 177.253 175.328 0.066 0.000 1.087 190 H CA 2.193 58.242 56.048 0.002 0.000 1.319 190 H CB -0.192 29.510 29.762 -0.101 0.000 1.379 190 H HN 0.050 nan 8.280 nan 0.000 0.501 191 A N 0.832 123.692 122.820 0.067 0.000 1.873 191 A HA -0.252 4.072 4.320 0.007 0.000 0.218 191 A C 2.265 179.960 177.584 0.185 0.000 1.193 191 A CA 2.061 54.187 52.037 0.148 0.000 0.629 191 A CB -0.686 18.514 19.000 0.334 0.000 0.826 191 A HN 0.718 nan 8.150 nan 0.000 0.447 192 E N -0.268 120.056 120.200 0.207 0.000 2.085 192 E HA -0.195 4.159 4.350 0.007 0.000 0.194 192 E C 1.851 178.573 176.600 0.203 0.000 0.994 192 E CA 1.240 57.769 56.400 0.215 0.000 0.801 192 E CB -0.227 29.576 29.700 0.171 0.000 0.743 192 E HN 0.550 nan 8.360 nan 0.000 0.453 193 N N 0.440 119.204 118.700 0.108 0.000 2.188 193 N HA -0.132 4.612 4.740 0.007 0.000 0.184 193 N C 1.775 177.317 175.510 0.053 0.000 1.018 193 N CA 0.844 53.934 53.050 0.067 0.000 0.858 193 N CB -0.090 38.418 38.487 0.035 0.000 0.989 193 N HN 0.141 nan 8.380 nan 0.000 0.426 194 Q N -0.083 119.726 119.800 0.014 0.000 2.079 194 Q HA -0.030 4.315 4.340 0.007 0.000 0.200 194 Q C 1.893 177.995 176.000 0.171 0.000 0.974 194 Q CA 0.657 56.509 55.803 0.081 0.000 0.840 194 Q CB -0.710 28.083 28.738 0.091 0.000 0.898 194 Q HN 0.390 nan 8.270 nan 0.000 0.430 195 F N 2.027 122.021 119.950 0.073 0.000 2.102 195 F HA -0.226 4.306 4.527 0.008 0.000 0.298 195 F C 2.292 178.127 175.800 0.058 0.000 1.105 195 F CA 2.178 60.227 58.000 0.081 0.000 1.239 195 F CB -0.525 38.528 39.000 0.089 0.000 0.991 195 F HN 0.191 nan 8.300 nan 0.000 0.474 196 T N -1.858 112.682 114.554 -0.023 0.000 2.951 196 T HA 0.158 4.513 4.350 0.007 0.000 0.268 196 T C 0.970 175.608 174.700 -0.104 0.000 1.073 196 T CA 0.508 62.534 62.100 -0.123 0.000 1.134 196 T CB 0.065 68.951 68.868 0.031 0.000 0.884 196 T HN 0.336 nan 8.240 nan 0.000 0.479 197 R N 0.000 120.478 120.500 -0.036 0.000 2.786 197 R HA 0.000 4.344 4.340 0.007 0.000 0.208 197 R CA 0.000 56.088 56.100 -0.020 0.000 0.921 197 R CB 0.000 30.281 30.300 -0.032 0.000 0.687 197 R HN 0.000 nan 8.270 nan 0.000 0.535