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 1s3u_1_A DATA FIRST_RESID 1 DATA SEQUENCE VGSLNCIVAV SQNMGIGKNG DLPWPPLRNE FRYFQRMTTT SSVEGKQNLV DATA SEQUENCE IMGKKTWFSI PEKNRPLKGR INLVLSRELK EPPQGAHFLS RSLDDALKLT DATA SEQUENCE EQPELANKVD MVWIVGGSSV YKEAMNHPGH LKLFVTRIMQ DFESDTFFPE DATA SEQUENCE IDLEKYKLLP EYPGVLSDVQ EEKGIKYKFE VYEKND 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.084 176.094 -0.017 0.000 1.182 1 V CA 0.000 62.285 62.300 -0.025 0.000 1.235 1 V CB 0.000 31.800 31.823 -0.038 0.000 1.184 2 G N 2.028 110.816 108.800 -0.021 0.000 3.311 2 G HA2 0.373 4.324 3.960 -0.015 0.000 0.169 2 G HA3 0.373 4.324 3.960 -0.015 0.000 0.169 2 G C 0.337 175.217 174.900 -0.033 0.000 1.852 2 G CA 0.050 45.143 45.100 -0.012 0.000 1.010 2 G HN 0.697 nan 8.290 nan 0.000 0.530 3 S N -0.454 115.209 115.700 -0.061 0.000 2.564 3 S HA 0.326 4.787 4.470 -0.015 0.000 0.278 3 S C -0.410 174.057 174.600 -0.222 0.000 1.333 3 S CA -0.311 57.821 58.200 -0.114 0.000 1.048 3 S CB 1.065 64.181 63.200 -0.140 0.000 0.900 3 S HN 0.368 nan 8.310 nan 0.000 0.505 4 L N 5.481 126.583 121.223 -0.202 0.000 2.265 4 L HA 0.473 4.804 4.340 -0.015 0.000 0.289 4 L C -0.486 176.214 176.870 -0.284 0.000 1.033 4 L CA 0.133 54.837 54.840 -0.227 0.000 0.814 4 L CB 0.326 42.304 42.059 -0.135 0.000 1.203 4 L HN 0.601 nan 8.230 nan 0.000 0.423 5 N N 3.612 122.062 118.700 -0.416 0.000 2.357 5 N HA 0.545 5.276 4.740 -0.015 0.000 0.284 5 N C -1.577 173.901 175.510 -0.054 0.000 1.236 5 N CA -0.575 52.258 53.050 -0.360 0.000 0.774 5 N CB 1.865 39.722 38.487 -1.051 0.000 1.534 5 N HN 0.404 nan 8.380 nan 0.000 0.478 6 C N 0.998 120.413 119.300 0.192 0.000 2.456 6 C HA 0.687 5.139 4.460 -0.015 0.000 0.325 6 C C 0.231 175.500 174.990 0.465 0.000 1.217 6 C CA -0.744 58.501 59.018 0.378 0.000 1.687 6 C CB 0.471 28.461 27.740 0.417 0.000 2.270 6 C HN 0.744 nan 8.230 nan 0.000 0.499 7 I N 2.446 123.329 120.570 0.522 0.000 2.533 7 I HA 0.851 5.012 4.170 -0.015 0.000 0.290 7 I C -1.236 175.090 176.117 0.348 0.000 1.056 7 I CA -0.197 61.378 61.300 0.459 0.000 1.057 7 I CB 1.323 39.587 38.000 0.439 0.000 1.240 7 I HN 0.523 nan 8.210 nan 0.000 0.423 8 V N 6.258 126.257 119.914 0.143 0.000 3.120 8 V HA 0.874 4.986 4.120 -0.015 0.000 0.303 8 V C -1.226 174.857 176.094 -0.019 0.000 1.238 8 V CA -0.205 62.075 62.300 -0.035 0.000 1.008 8 V CB 2.248 33.669 31.823 -0.669 0.000 1.064 8 V HN 0.903 nan 8.190 nan 0.000 0.434 9 A N 4.442 127.276 122.820 0.024 0.000 2.318 9 A HA 0.889 5.200 4.320 -0.015 0.000 0.317 9 A C -0.968 176.633 177.584 0.028 0.000 1.159 9 A CA -0.357 51.679 52.037 -0.003 0.000 0.799 9 A CB 1.410 20.454 19.000 0.073 0.000 1.194 9 A HN 1.641 nan 8.150 nan 0.000 0.479 10 V N 1.053 120.905 119.914 -0.103 0.000 2.789 10 V HA 0.806 4.917 4.120 -0.015 0.000 0.311 10 V C 0.289 176.322 176.094 -0.102 0.000 1.073 10 V CA -0.431 61.871 62.300 0.004 0.000 0.921 10 V CB 1.027 32.836 31.823 -0.023 0.000 1.009 10 V HN 1.062 nan 8.190 nan 0.000 0.426 11 S N 2.369 118.112 115.700 0.072 0.000 2.652 11 S HA 0.288 4.749 4.470 -0.015 0.000 0.267 11 S C 0.812 175.475 174.600 0.105 0.000 1.201 11 S CA -0.419 57.838 58.200 0.095 0.000 0.996 11 S CB 0.884 64.351 63.200 0.445 0.000 1.054 11 S HN 0.777 nan 8.310 nan 0.000 0.561 12 Q N 1.049 120.912 119.800 0.106 0.000 2.170 12 Q HA -0.124 4.207 4.340 -0.015 0.000 0.203 12 Q C 1.333 177.403 176.000 0.117 0.000 0.976 12 Q CA 1.359 57.207 55.803 0.076 0.000 0.858 12 Q CB -0.371 28.388 28.738 0.035 0.000 0.907 12 Q HN 0.822 nan 8.270 nan 0.000 0.433 13 N N -0.251 118.555 118.700 0.176 0.000 2.461 13 N HA -0.078 4.654 4.740 -0.015 0.000 0.188 13 N C 0.241 175.949 175.510 0.329 0.000 1.134 13 N CA 0.367 53.550 53.050 0.222 0.000 0.878 13 N CB 0.167 38.809 38.487 0.258 0.000 0.972 13 N HN 0.138 nan 8.380 nan 0.000 0.456 14 M N -1.471 118.311 119.600 0.304 0.000 2.790 14 M HA -0.093 4.378 4.480 -0.015 0.000 0.218 14 M C 0.159 176.713 176.300 0.423 0.000 0.488 14 M CA 0.545 56.054 55.300 0.349 0.000 0.710 14 M CB -2.284 30.522 32.600 0.342 0.000 2.629 14 M HN 0.293 nan 8.290 nan 0.000 0.650 15 G N 1.351 110.304 108.800 0.255 0.000 2.333 15 G HA2 0.579 4.530 3.960 -0.015 0.000 0.290 15 G HA3 0.579 4.530 3.960 -0.015 0.000 0.290 15 G C 1.002 175.955 174.900 0.088 0.000 1.150 15 G CA -0.291 44.777 45.100 -0.052 0.000 0.895 15 G HN 0.720 nan 8.290 nan 0.000 0.444 16 I N 0.655 121.189 120.570 -0.060 0.000 4.070 16 I HA 0.519 4.681 4.170 -0.015 0.000 0.328 16 I C 0.710 176.734 176.117 -0.155 0.000 1.298 16 I CA -0.196 61.135 61.300 0.052 0.000 1.173 16 I CB 0.738 38.858 38.000 0.200 0.000 1.051 16 I HN 0.485 nan 8.210 nan 0.000 0.409 17 G N 1.319 109.966 108.800 -0.255 0.000 2.632 17 G HA2 0.446 4.397 3.960 -0.015 0.000 0.292 17 G HA3 0.446 4.397 3.960 -0.015 0.000 0.292 17 G C -1.981 172.764 174.900 -0.258 0.000 1.465 17 G CA -0.687 44.247 45.100 -0.277 0.000 0.824 17 G HN 0.050 nan 8.290 nan 0.000 0.509 18 K N 1.108 121.367 120.400 -0.236 0.000 2.613 18 K HA 0.327 4.638 4.320 -0.015 0.000 0.248 18 K C -0.077 176.448 176.600 -0.126 0.000 0.959 18 K CA -0.694 55.495 56.287 -0.164 0.000 0.855 18 K CB 0.616 33.031 32.500 -0.142 0.000 1.143 18 K HN 0.491 nan 8.250 nan 0.000 0.437 19 N N 2.597 121.246 118.700 -0.084 0.000 2.727 19 N HA -0.210 4.521 4.740 -0.015 0.000 0.249 19 N C 0.518 175.984 175.510 -0.073 0.000 1.048 19 N CA 1.542 54.553 53.050 -0.065 0.000 0.714 19 N CB -1.252 37.201 38.487 -0.056 0.000 0.959 19 N HN 1.116 nan 8.380 nan 0.000 0.544 20 G N -1.319 107.436 108.800 -0.076 0.000 2.189 20 G HA2 -0.350 3.601 3.960 -0.015 0.000 0.267 20 G HA3 -0.350 3.601 3.960 -0.015 0.000 0.267 20 G C -0.150 174.685 174.900 -0.108 0.000 0.975 20 G CA 0.857 45.916 45.100 -0.069 0.000 0.644 20 G HN 0.719 nan 8.290 nan 0.000 0.537 21 D N -0.600 119.712 120.400 -0.147 0.000 2.340 21 D HA 0.630 5.261 4.640 -0.015 0.000 0.243 21 D C 0.885 176.995 176.300 -0.316 0.000 0.988 21 D CA -0.836 53.046 54.000 -0.197 0.000 0.959 21 D CB 0.766 41.467 40.800 -0.165 0.000 1.226 21 D HN 0.155 nan 8.370 nan 0.000 0.509 22 L N 2.343 123.305 121.223 -0.435 0.000 2.397 22 L HA 0.263 4.594 4.340 -0.015 0.000 0.271 22 L C -1.387 174.900 176.870 -0.972 0.000 1.148 22 L CA -1.450 52.886 54.840 -0.839 0.000 0.825 22 L CB 0.782 42.216 42.059 -1.043 0.000 1.117 22 L HN 0.406 nan 8.230 nan 0.000 0.456 23 P HA -0.091 nan 4.420 nan 0.000 0.228 23 P C -0.996 175.866 177.300 -0.730 0.000 1.151 23 P CA 0.834 63.509 63.100 -0.709 0.000 0.770 23 P CB 0.059 31.547 31.700 -0.354 0.000 0.786 24 W N -2.536 118.357 121.300 -0.679 0.000 2.929 24 W HA 0.690 5.340 4.660 -0.016 0.000 0.345 24 W C -2.959 173.320 176.519 -0.398 0.000 1.151 24 W CA -3.086 53.720 57.345 -0.897 0.000 1.111 24 W CB -1.001 27.642 29.460 -1.361 0.000 1.449 24 W HN -0.409 nan 8.180 nan 0.000 0.572 25 P HA 0.177 nan 4.420 nan 0.000 0.270 25 P C -2.309 175.042 177.300 0.085 0.000 1.223 25 P CA -0.668 62.447 63.100 0.025 0.000 0.785 25 P CB -0.112 31.628 31.700 0.068 0.000 0.923 26 P HA 0.105 nan 4.420 nan 0.000 0.266 26 P C -0.846 176.529 177.300 0.126 0.000 1.195 26 P CA 0.612 63.830 63.100 0.196 0.000 0.768 26 P CB 0.266 32.108 31.700 0.237 0.000 0.838 27 L N 3.446 124.673 121.223 0.007 0.000 2.454 27 L HA 0.405 4.736 4.340 -0.015 0.000 0.258 27 L C 1.426 178.288 176.870 -0.013 0.000 1.025 27 L CA -0.569 54.228 54.840 -0.073 0.000 0.901 27 L CB 1.220 43.115 42.059 -0.273 0.000 1.210 27 L HN 0.254 nan 8.230 nan 0.000 0.457 28 R N 0.549 121.163 120.500 0.190 0.000 2.153 28 R HA -0.216 4.115 4.340 -0.015 0.000 0.252 28 R C 1.575 178.019 176.300 0.240 0.000 1.158 28 R CA 1.888 58.150 56.100 0.269 0.000 0.975 28 R CB -0.034 30.376 30.300 0.184 0.000 0.871 28 R HN 0.591 nan 8.270 nan 0.000 0.450 29 N N -0.354 118.462 118.700 0.195 0.000 2.415 29 N HA -0.093 4.639 4.740 -0.015 0.000 0.176 29 N C 1.413 177.097 175.510 0.290 0.000 1.042 29 N CA 0.552 53.747 53.050 0.242 0.000 0.902 29 N CB 0.098 38.742 38.487 0.262 0.000 0.986 29 N HN 0.190 nan 8.380 nan 0.000 0.447 30 E N 0.064 120.341 120.200 0.129 0.000 2.076 30 E HA -0.016 4.325 4.350 -0.015 0.000 0.190 30 E C 1.337 178.001 176.600 0.107 0.000 0.979 30 E CA 0.555 56.982 56.400 0.046 0.000 0.807 30 E CB -0.045 29.427 29.700 -0.379 0.000 0.761 30 E HN 0.178 nan 8.360 nan 0.000 0.454 31 F N 1.238 121.297 119.950 0.182 0.000 2.134 31 F HA -0.075 4.443 4.527 -0.015 0.000 0.299 31 F C 2.599 178.524 175.800 0.209 0.000 1.097 31 F CA 1.108 59.208 58.000 0.167 0.000 1.264 31 F CB -0.423 38.625 39.000 0.081 0.000 1.001 31 F HN -0.040 nan 8.300 nan 0.000 0.479 32 R N -1.299 119.413 120.500 0.353 0.000 2.096 32 R HA -0.223 4.109 4.340 -0.015 0.000 0.235 32 R C 2.145 178.535 176.300 0.150 0.000 1.127 32 R CA 1.716 57.947 56.100 0.218 0.000 0.968 32 R CB -0.848 29.563 30.300 0.186 0.000 0.861 32 R HN 0.385 nan 8.270 nan 0.000 0.440 33 Y N 0.540 120.882 120.300 0.070 0.000 2.220 33 Y HA -0.234 4.307 4.550 -0.015 0.000 0.291 33 Y C 2.036 177.879 175.900 -0.095 0.000 1.129 33 Y CA 1.458 59.517 58.100 -0.068 0.000 1.161 33 Y CB -0.346 38.022 38.460 -0.153 0.000 0.997 33 Y HN 0.020 nan 8.280 nan 0.000 0.522 34 F N 1.035 120.915 119.950 -0.115 0.000 2.102 34 F HA -0.207 4.310 4.527 -0.015 0.000 0.298 34 F C 2.232 177.868 175.800 -0.273 0.000 1.105 34 F CA 1.962 59.849 58.000 -0.188 0.000 1.239 34 F CB -0.553 38.475 39.000 0.046 0.000 0.991 34 F HN 0.068 nan 8.300 nan 0.000 0.474 35 Q N 0.734 120.441 119.800 -0.154 0.000 2.046 35 Q HA -0.228 4.104 4.340 -0.015 0.000 0.200 35 Q C 2.413 178.184 176.000 -0.382 0.000 0.975 35 Q CA 1.945 57.587 55.803 -0.268 0.000 0.836 35 Q CB -0.604 28.152 28.738 0.031 0.000 0.896 35 Q HN 0.585 nan 8.270 nan 0.000 0.428 36 R N 0.228 120.541 120.500 -0.313 0.000 2.083 36 R HA -0.136 4.195 4.340 -0.015 0.000 0.237 36 R C 2.215 178.232 176.300 -0.473 0.000 1.137 36 R CA 1.720 57.633 56.100 -0.312 0.000 0.951 36 R CB -0.244 29.925 30.300 -0.219 0.000 0.851 36 R HN 0.096 nan 8.270 nan 0.000 0.434 37 M N 1.223 120.388 119.600 -0.725 0.000 2.086 37 M HA -0.119 4.353 4.480 -0.015 0.000 0.261 37 M C 2.556 178.089 176.300 -1.277 0.000 1.067 37 M CA 2.495 57.213 55.300 -0.970 0.000 1.116 37 M CB -1.173 30.650 32.600 -1.295 0.000 1.348 37 M HN 0.534 nan 8.290 nan 0.000 0.407 38 T N -2.831 110.865 114.554 -1.429 0.000 2.951 38 T HA -0.037 4.304 4.350 -0.015 0.000 0.268 38 T C 1.557 175.828 174.700 -0.714 0.000 1.073 38 T CA 1.672 62.896 62.100 -1.461 0.000 1.134 38 T CB -0.515 67.535 68.868 -1.362 0.000 0.884 38 T HN 0.322 nan 8.240 nan 0.000 0.479 39 T N 1.477 115.725 114.554 -0.509 0.000 3.054 39 T HA 0.113 4.454 4.350 -0.015 0.000 0.259 39 T C 0.782 175.385 174.700 -0.161 0.000 1.092 39 T CA 0.419 62.361 62.100 -0.264 0.000 1.121 39 T CB -0.192 68.551 68.868 -0.208 0.000 0.912 39 T HN 0.380 nan 8.240 nan 0.000 0.489 40 T N 3.121 117.567 114.554 -0.179 0.000 2.743 40 T HA 0.296 4.637 4.350 -0.015 0.000 0.290 40 T C 0.111 174.800 174.700 -0.019 0.000 0.908 40 T CA -0.074 61.971 62.100 -0.092 0.000 1.092 40 T CB 0.533 69.331 68.868 -0.117 0.000 0.882 40 T HN 0.071 nan 8.240 nan 0.000 0.531 41 S N 2.120 117.821 115.700 0.001 0.000 2.513 41 S HA 0.204 4.665 4.470 -0.015 0.000 0.276 41 S C 1.519 176.140 174.600 0.034 0.000 1.254 41 S CA -0.833 57.387 58.200 0.033 0.000 1.053 41 S CB 0.461 63.676 63.200 0.026 0.000 0.958 41 S HN 0.788 nan 8.310 nan 0.000 0.491 42 S N 3.388 119.119 115.700 0.052 0.000 2.603 42 S HA 0.137 4.599 4.470 -0.015 0.000 0.229 42 S C 0.259 174.879 174.600 0.033 0.000 0.972 42 S CA -0.166 58.062 58.200 0.048 0.000 0.935 42 S CB -0.228 63.010 63.200 0.062 0.000 0.769 42 S HN 0.429 nan 8.310 nan 0.000 0.536 43 V N 1.804 121.734 119.914 0.028 0.000 2.733 43 V HA 0.396 4.507 4.120 -0.015 0.000 0.306 43 V C -0.372 175.731 176.094 0.015 0.000 1.084 43 V CA -1.019 61.293 62.300 0.020 0.000 0.905 43 V CB 2.096 33.930 31.823 0.019 0.000 1.010 43 V HN 0.522 nan 8.190 nan 0.000 0.424 44 E N 3.710 123.916 120.200 0.011 0.000 2.422 44 E HA 0.444 4.785 4.350 -0.015 0.000 0.260 44 E C 1.204 177.808 176.600 0.007 0.000 1.108 44 E CA 0.918 57.322 56.400 0.008 0.000 0.943 44 E CB 0.865 30.569 29.700 0.006 0.000 0.961 44 E HN 1.338 nan 8.360 nan 0.000 0.443 45 G N 2.239 111.042 108.800 0.005 0.000 2.189 45 G HA2 -0.294 3.657 3.960 -0.015 0.000 0.267 45 G HA3 -0.294 3.657 3.960 -0.015 0.000 0.267 45 G C -0.081 174.823 174.900 0.007 0.000 0.975 45 G CA 0.792 45.895 45.100 0.005 0.000 0.644 45 G HN 0.536 nan 8.290 nan 0.000 0.537 46 K N -0.169 120.236 120.400 0.009 0.000 2.295 46 K HA 0.660 4.972 4.320 -0.015 0.000 0.239 46 K C -0.141 176.469 176.600 0.017 0.000 0.991 46 K CA -0.731 55.564 56.287 0.013 0.000 0.845 46 K CB 1.753 34.261 32.500 0.014 0.000 1.197 46 K HN 0.268 nan 8.250 nan 0.000 0.441 47 Q N 0.772 120.586 119.800 0.022 0.000 2.399 47 Q HA 0.322 4.653 4.340 -0.015 0.000 0.276 47 Q C -0.897 175.132 176.000 0.049 0.000 1.098 47 Q CA -1.041 54.781 55.803 0.032 0.000 0.827 47 Q CB 1.926 30.683 28.738 0.032 0.000 1.386 47 Q HN 0.409 nan 8.270 nan 0.000 0.443 48 N N 1.133 119.873 118.700 0.066 0.000 2.509 48 N HA 0.346 5.077 4.740 -0.015 0.000 0.287 48 N C -1.152 174.428 175.510 0.117 0.000 1.121 48 N CA -0.382 52.740 53.050 0.120 0.000 0.977 48 N CB 0.857 39.456 38.487 0.185 0.000 1.167 48 N HN 0.343 nan 8.380 nan 0.000 0.476 49 L N 1.975 123.276 121.223 0.129 0.000 2.307 49 L HA 0.502 4.833 4.340 -0.015 0.000 0.284 49 L C -0.801 176.166 176.870 0.161 0.000 1.023 49 L CA -0.850 54.060 54.840 0.118 0.000 0.810 49 L CB 1.285 43.375 42.059 0.051 0.000 1.231 49 L HN 0.347 nan 8.230 nan 0.000 0.423 50 V N 3.736 123.746 119.914 0.161 0.000 2.384 50 V HA 0.625 4.736 4.120 -0.015 0.000 0.287 50 V C -0.177 176.004 176.094 0.146 0.000 1.020 50 V CA -0.616 61.792 62.300 0.181 0.000 0.850 50 V CB 1.201 33.116 31.823 0.154 0.000 0.987 50 V HN 0.659 nan 8.190 nan 0.000 0.436 51 I N 6.919 127.571 120.570 0.137 0.000 2.404 51 I HA 0.704 4.866 4.170 -0.015 0.000 0.293 51 I C 0.010 176.179 176.117 0.088 0.000 0.992 51 I CA -0.499 60.852 61.300 0.085 0.000 1.149 51 I CB 1.843 39.871 38.000 0.047 0.000 1.315 51 I HN 0.891 nan 8.210 nan 0.000 0.446 52 M N 4.182 123.819 119.600 0.062 0.000 2.644 52 M HA 0.680 5.152 4.480 -0.015 0.000 0.273 52 M C -0.773 175.546 176.300 0.032 0.000 1.253 52 M CA -0.626 54.707 55.300 0.055 0.000 0.852 52 M CB 1.985 34.659 32.600 0.124 0.000 1.708 52 M HN 0.498 nan 8.290 nan 0.000 0.471 53 G N 0.979 109.795 108.800 0.026 0.000 2.599 53 G HA2 0.267 4.218 3.960 -0.015 0.000 0.264 53 G HA3 0.267 4.218 3.960 -0.015 0.000 0.264 53 G C 0.150 175.110 174.900 0.100 0.000 1.200 53 G CA -0.313 44.809 45.100 0.038 0.000 0.896 53 G HN 1.042 nan 8.290 nan 0.000 0.536 54 K N -0.139 120.338 120.400 0.127 0.000 2.097 54 K HA -0.081 4.230 4.320 -0.015 0.000 0.205 54 K C 2.232 179.051 176.600 0.366 0.000 1.050 54 K CA 1.522 57.959 56.287 0.250 0.000 0.938 54 K CB -0.137 32.509 32.500 0.243 0.000 0.718 54 K HN 0.460 nan 8.250 nan 0.000 0.442 55 K N -0.070 120.465 120.400 0.224 0.000 2.026 55 K HA -0.110 4.202 4.320 -0.015 0.000 0.208 55 K C 1.913 178.610 176.600 0.161 0.000 1.048 55 K CA 2.034 58.436 56.287 0.192 0.000 0.929 55 K CB -0.131 32.429 32.500 0.100 0.000 0.713 55 K HN 0.142 nan 8.250 nan 0.000 0.439 56 T N 0.869 115.490 114.554 0.112 0.000 2.684 56 T HA -0.217 4.124 4.350 -0.015 0.000 0.267 56 T C 1.205 175.942 174.700 0.062 0.000 1.036 56 T CA 1.456 63.596 62.100 0.067 0.000 1.148 56 T CB -0.439 68.458 68.868 0.049 0.000 0.863 56 T HN 0.495 nan 8.240 nan 0.000 0.436 57 W N 1.302 122.547 121.300 -0.091 0.000 2.317 57 W HA -0.211 4.440 4.660 -0.015 0.000 0.318 57 W C 1.459 177.809 176.519 -0.281 0.000 1.227 57 W CA 1.158 58.361 57.345 -0.236 0.000 1.269 57 W CB -0.741 28.492 29.460 -0.379 0.000 1.155 57 W HN 0.302 nan 8.180 nan 0.000 0.484 58 F N 1.708 121.637 119.950 -0.035 0.000 2.699 58 F HA -0.142 4.377 4.527 -0.015 0.000 0.298 58 F C 2.755 178.447 175.800 -0.180 0.000 1.154 58 F CA 1.443 59.346 58.000 -0.161 0.000 1.457 58 F CB -0.488 38.517 39.000 0.007 0.000 1.106 58 F HN -0.119 nan 8.300 nan 0.000 0.585 59 S N -0.332 115.354 115.700 -0.022 0.000 2.527 59 S HA 0.095 4.556 4.470 -0.015 0.000 0.222 59 S C 0.559 175.068 174.600 -0.152 0.000 0.985 59 S CA 0.001 58.160 58.200 -0.069 0.000 0.921 59 S CB -0.684 62.481 63.200 -0.057 0.000 0.772 59 S HN 0.200 nan 8.310 nan 0.000 0.529 60 I N 2.702 123.125 120.570 -0.244 0.000 2.396 60 I HA 0.367 4.528 4.170 -0.015 0.000 0.292 60 I C -2.506 173.433 176.117 -0.295 0.000 0.999 60 I CA -2.856 58.271 61.300 -0.289 0.000 1.310 60 I CB 1.079 38.859 38.000 -0.368 0.000 1.404 60 I HN -0.061 nan 8.210 nan 0.000 0.496 61 P HA 0.026 nan 4.420 nan 0.000 0.267 61 P C 0.478 177.632 177.300 -0.243 0.000 1.205 61 P CA 0.030 63.004 63.100 -0.210 0.000 0.765 61 P CB 0.620 32.206 31.700 -0.190 0.000 0.828 62 E N 2.917 122.990 120.200 -0.212 0.000 2.136 62 E HA -0.335 4.007 4.350 -0.015 0.000 0.202 62 E C 1.679 178.181 176.600 -0.163 0.000 1.019 62 E CA 1.959 58.240 56.400 -0.198 0.000 0.819 62 E CB -0.043 29.591 29.700 -0.111 0.000 0.739 62 E HN 0.416 nan 8.360 nan 0.000 0.458 63 K N 0.641 120.961 120.400 -0.133 0.000 2.218 63 K HA -0.166 4.145 4.320 -0.015 0.000 0.205 63 K C 1.062 177.591 176.600 -0.118 0.000 1.046 63 K CA 1.919 58.142 56.287 -0.107 0.000 0.933 63 K CB 0.006 32.445 32.500 -0.101 0.000 0.728 63 K HN 0.072 nan 8.250 nan 0.000 0.454 64 N N 0.257 118.858 118.700 -0.165 0.000 2.203 64 N HA 0.063 4.794 4.740 -0.015 0.000 0.207 64 N C -0.565 174.832 175.510 -0.188 0.000 1.130 64 N CA 0.023 52.974 53.050 -0.165 0.000 0.861 64 N CB 0.546 38.913 38.487 -0.200 0.000 1.005 64 N HN 0.167 nan 8.380 nan 0.000 0.507 65 R N 1.657 122.011 120.500 -0.244 0.000 2.445 65 R HA 0.407 4.738 4.340 -0.015 0.000 0.308 65 R C -2.314 173.929 176.300 -0.095 0.000 0.961 65 R CA -1.382 54.517 56.100 -0.336 0.000 0.862 65 R CB 1.553 31.417 30.300 -0.726 0.000 1.144 65 R HN 0.006 nan 8.270 nan 0.000 0.447 66 P HA 0.130 nan 4.420 nan 0.000 0.276 66 P C -0.393 176.936 177.300 0.049 0.000 1.261 66 P CA -0.506 62.668 63.100 0.123 0.000 0.800 66 P CB 0.716 32.467 31.700 0.083 0.000 1.066 67 L N 1.085 122.361 121.223 0.088 0.000 2.500 67 L HA 0.102 4.434 4.340 -0.015 0.000 0.272 67 L C 1.405 178.315 176.870 0.067 0.000 1.149 67 L CA -0.172 54.709 54.840 0.069 0.000 0.897 67 L CB -0.577 41.550 42.059 0.113 0.000 1.178 67 L HN 0.338 nan 8.230 nan 0.000 0.473 68 K N 2.021 122.444 120.400 0.039 0.000 2.180 68 K HA 0.427 4.738 4.320 -0.015 0.000 0.251 68 K C 1.027 177.643 176.600 0.026 0.000 1.014 68 K CA -0.055 56.260 56.287 0.047 0.000 0.913 68 K CB 0.418 32.935 32.500 0.029 0.000 1.008 68 K HN 0.704 nan 8.250 nan 0.000 0.490 69 G N 0.596 109.416 108.800 0.034 0.000 2.184 69 G HA2 -0.300 3.652 3.960 -0.015 0.000 0.264 69 G HA3 -0.300 3.652 3.960 -0.015 0.000 0.264 69 G C -0.227 174.686 174.900 0.022 0.000 0.975 69 G CA 0.472 45.579 45.100 0.012 0.000 0.642 69 G HN 0.615 nan 8.290 nan 0.000 0.536 70 R N -0.984 119.552 120.500 0.060 0.000 2.771 70 R HA 0.666 4.997 4.340 -0.015 0.000 0.274 70 R C -0.080 176.333 176.300 0.189 0.000 0.987 70 R CA -0.995 55.156 56.100 0.086 0.000 0.908 70 R CB 1.394 31.728 30.300 0.057 0.000 1.213 70 R HN 0.175 nan 8.270 nan 0.000 0.468 71 I N 1.801 122.496 120.570 0.208 0.000 2.396 71 I HA 0.141 4.303 4.170 -0.015 0.000 0.289 71 I C -0.086 176.241 176.117 0.351 0.000 1.056 71 I CA 0.035 61.559 61.300 0.373 0.000 1.365 71 I CB 0.473 38.664 38.000 0.318 0.000 1.407 71 I HN 0.347 nan 8.210 nan 0.000 0.509 72 N N 7.672 126.588 118.700 0.360 0.000 2.426 72 N HA 0.484 5.215 4.740 -0.015 0.000 0.275 72 N C -1.028 174.521 175.510 0.066 0.000 1.019 72 N CA -0.598 52.500 53.050 0.079 0.000 0.941 72 N CB 2.258 40.721 38.487 -0.041 0.000 1.123 72 N HN 0.441 nan 8.380 nan 0.000 0.486 73 L N 3.199 124.460 121.223 0.062 0.000 2.372 73 L HA 0.438 4.770 4.340 -0.015 0.000 0.274 73 L C -1.107 175.734 176.870 -0.048 0.000 0.988 73 L CA -0.721 54.151 54.840 0.053 0.000 0.833 73 L CB 1.425 43.538 42.059 0.089 0.000 1.236 73 L HN 0.200 nan 8.230 nan 0.000 0.410 74 V N 5.550 125.375 119.914 -0.148 0.000 2.612 74 V HA 0.419 4.530 4.120 -0.015 0.000 0.301 74 V C 0.020 176.066 176.094 -0.080 0.000 1.046 74 V CA -0.572 61.626 62.300 -0.170 0.000 0.946 74 V CB 1.887 33.477 31.823 -0.389 0.000 1.003 74 V HN 0.568 nan 8.190 nan 0.000 0.459 75 L N 3.676 124.875 121.223 -0.040 0.000 2.305 75 L HA 0.692 5.023 4.340 -0.015 0.000 0.284 75 L C -0.159 176.708 176.870 -0.004 0.000 1.013 75 L CA 0.163 54.994 54.840 -0.015 0.000 0.819 75 L CB 1.617 43.672 42.059 -0.005 0.000 1.227 75 L HN 0.798 nan 8.230 nan 0.000 0.417 76 S N 2.787 118.486 115.700 -0.001 0.000 2.547 76 S HA 0.498 4.959 4.470 -0.015 0.000 0.270 76 S C -0.047 174.561 174.600 0.013 0.000 1.150 76 S CA -0.659 57.550 58.200 0.014 0.000 0.850 76 S CB 1.869 65.082 63.200 0.020 0.000 1.118 76 S HN 0.728 nan 8.310 nan 0.000 0.461 77 R N 1.199 121.710 120.500 0.018 0.000 2.373 77 R HA 0.307 4.639 4.340 -0.015 0.000 0.221 77 R C 1.069 177.379 176.300 0.016 0.000 0.893 77 R CA 0.088 56.197 56.100 0.015 0.000 1.049 77 R CB 0.342 30.651 30.300 0.015 0.000 1.119 77 R HN 0.633 nan 8.270 nan 0.000 0.535 78 E N 0.557 120.769 120.200 0.020 0.000 2.307 78 E HA 0.126 4.467 4.350 -0.015 0.000 0.195 78 E C -0.003 176.609 176.600 0.020 0.000 0.975 78 E CA 0.037 56.448 56.400 0.019 0.000 0.878 78 E CB 0.460 30.173 29.700 0.021 0.000 0.845 78 E HN 0.111 nan 8.360 nan 0.000 0.488 79 L N 1.859 123.097 121.223 0.024 0.000 2.426 79 L HA 0.087 4.418 4.340 -0.015 0.000 0.271 79 L C 1.300 178.176 176.870 0.010 0.000 1.169 79 L CA -0.052 54.801 54.840 0.022 0.000 0.836 79 L CB 0.571 42.648 42.059 0.029 0.000 1.112 79 L HN -0.067 nan 8.230 nan 0.000 0.465 80 K N 1.741 122.145 120.400 0.007 0.000 2.354 80 K HA 0.124 4.435 4.320 -0.015 0.000 0.194 80 K C 0.047 176.645 176.600 -0.003 0.000 1.045 80 K CA 0.317 56.606 56.287 0.003 0.000 1.026 80 K CB 0.602 33.105 32.500 0.005 0.000 0.866 80 K HN 0.747 nan 8.250 nan 0.000 0.530 81 E N 1.123 121.318 120.200 -0.009 0.000 2.383 81 E HA 0.369 4.711 4.350 -0.015 0.000 0.275 81 E C -2.982 173.588 176.600 -0.051 0.000 0.918 81 E CA -2.426 53.959 56.400 -0.025 0.000 0.764 81 E CB 1.864 31.552 29.700 -0.021 0.000 1.252 81 E HN -0.308 nan 8.360 nan 0.000 0.449 82 P HA 0.108 nan 4.420 nan 0.000 0.264 82 P C -2.360 174.829 177.300 -0.185 0.000 1.183 82 P CA -0.613 62.379 63.100 -0.180 0.000 0.763 82 P CB -0.453 31.123 31.700 -0.205 0.000 0.807 83 P HA -0.015 nan 4.420 nan 0.000 0.270 83 P C -0.200 177.052 177.300 -0.080 0.000 1.221 83 P CA -0.075 62.944 63.100 -0.134 0.000 0.788 83 P CB 0.237 31.708 31.700 -0.381 0.000 0.904 84 Q N 0.832 120.691 119.800 0.098 0.000 2.286 84 Q HA 0.247 4.578 4.340 -0.015 0.000 0.290 84 Q C 1.070 177.162 176.000 0.152 0.000 1.049 84 Q CA 1.131 56.993 55.803 0.099 0.000 0.923 84 Q CB -0.636 28.184 28.738 0.137 0.000 1.183 84 Q HN 0.761 nan 8.270 nan 0.000 0.383 85 G N 2.032 110.879 108.800 0.079 0.000 2.241 85 G HA2 -0.289 3.662 3.960 -0.015 0.000 0.244 85 G HA3 -0.289 3.662 3.960 -0.015 0.000 0.244 85 G C 0.168 175.056 174.900 -0.019 0.000 0.998 85 G CA -0.021 45.154 45.100 0.124 0.000 0.621 85 G HN 1.092 nan 8.290 nan 0.000 0.519 86 A N -0.187 122.447 122.820 -0.310 0.000 2.286 86 A HA 0.716 5.028 4.320 -0.015 0.000 0.286 86 A C 1.065 178.355 177.584 -0.490 0.000 1.097 86 A CA 0.539 52.158 52.037 -0.697 0.000 0.821 86 A CB 0.330 18.710 19.000 -1.033 0.000 1.076 86 A HN 0.381 nan 8.150 nan 0.000 0.490 87 H N -0.051 118.832 119.070 -0.313 0.000 2.476 87 H HA 0.287 4.834 4.556 -0.015 0.000 0.292 87 H C -0.533 174.335 175.328 -0.767 0.000 1.019 87 H CA 0.789 56.531 56.048 -0.509 0.000 1.330 87 H CB 0.055 29.537 29.762 -0.467 0.000 1.451 87 H HN 0.565 nan 8.280 nan 0.000 0.535 88 F N -0.279 119.644 119.950 -0.045 0.000 2.643 88 F HA 0.434 4.953 4.527 -0.013 0.000 0.314 88 F C -0.787 174.939 175.800 -0.122 0.000 1.096 88 F CA -1.295 56.671 58.000 -0.057 0.000 0.953 88 F CB 2.292 41.280 39.000 -0.020 0.000 1.345 88 F HN -0.202 nan 8.300 nan 0.000 0.468 89 L N 0.858 122.142 121.223 0.101 0.000 2.408 89 L HA 0.882 5.213 4.340 -0.015 0.000 0.268 89 L C -1.071 175.818 176.870 0.031 0.000 0.986 89 L CA 0.099 54.941 54.840 0.004 0.000 0.820 89 L CB 2.150 44.184 42.059 -0.041 0.000 1.303 89 L HN 0.578 nan 8.230 nan 0.000 0.411 90 S N 3.126 118.831 115.700 0.007 0.000 2.632 90 S HA 0.611 5.072 4.470 -0.015 0.000 0.289 90 S C 0.356 174.958 174.600 0.002 0.000 1.115 90 S CA -0.878 57.326 58.200 0.007 0.000 0.889 90 S CB 2.219 65.419 63.200 0.000 0.000 1.116 90 S HN 0.654 nan 8.310 nan 0.000 0.486 91 R N 0.818 121.322 120.500 0.006 0.000 2.140 91 R HA 0.193 4.525 4.340 -0.015 0.000 0.213 91 R C 0.681 176.987 176.300 0.010 0.000 1.059 91 R CA 0.592 56.697 56.100 0.008 0.000 1.000 91 R CB -0.200 30.106 30.300 0.010 0.000 0.910 91 R HN 0.760 nan 8.270 nan 0.000 0.455 92 S N -1.427 114.278 115.700 0.009 0.000 2.656 92 S HA 0.247 4.708 4.470 -0.015 0.000 0.273 92 S C 0.400 175.004 174.600 0.006 0.000 1.168 92 S CA -0.894 57.314 58.200 0.013 0.000 0.817 92 S CB 1.303 64.517 63.200 0.022 0.000 1.146 92 S HN 0.060 nan 8.310 nan 0.000 0.475 93 L N 0.485 121.715 121.223 0.011 0.000 2.240 93 L HA 0.119 4.450 4.340 -0.015 0.000 0.211 93 L C 1.346 178.210 176.870 -0.011 0.000 1.106 93 L CA 1.518 56.350 54.840 -0.013 0.000 0.793 93 L CB -0.441 41.608 42.059 -0.017 0.000 0.927 93 L HN 0.740 nan 8.230 nan 0.000 0.446 94 D N 0.011 120.435 120.400 0.040 0.000 2.117 94 D HA -0.179 4.453 4.640 -0.015 0.000 0.198 94 D C 1.696 178.014 176.300 0.029 0.000 0.982 94 D CA 1.296 55.338 54.000 0.070 0.000 0.828 94 D CB -0.088 40.761 40.800 0.082 0.000 0.967 94 D HN 0.364 nan 8.370 nan 0.000 0.464 95 D N -0.036 120.372 120.400 0.013 0.000 2.194 95 D HA 0.004 4.636 4.640 -0.015 0.000 0.204 95 D C 1.923 178.209 176.300 -0.023 0.000 0.964 95 D CA 0.740 54.739 54.000 -0.001 0.000 0.846 95 D CB 0.031 40.832 40.800 0.003 0.000 0.962 95 D HN 0.113 nan 8.370 nan 0.000 0.490 96 A N 0.677 123.478 122.820 -0.032 0.000 1.969 96 A HA -0.056 4.255 4.320 -0.015 0.000 0.218 96 A C 2.325 179.858 177.584 -0.085 0.000 1.169 96 A CA 0.653 52.654 52.037 -0.059 0.000 0.635 96 A CB -0.451 18.521 19.000 -0.048 0.000 0.810 96 A HN 0.147 nan 8.150 nan 0.000 0.445 97 L N -0.861 120.320 121.223 -0.070 0.000 2.034 97 L HA -0.136 4.195 4.340 -0.015 0.000 0.203 97 L C 2.475 179.313 176.870 -0.053 0.000 1.074 97 L CA 1.566 56.362 54.840 -0.073 0.000 0.748 97 L CB -0.511 41.499 42.059 -0.082 0.000 0.905 97 L HN 0.292 nan 8.230 nan 0.000 0.439 98 K N 0.271 120.653 120.400 -0.029 0.000 2.173 98 K HA -0.236 4.076 4.320 -0.015 0.000 0.207 98 K C 2.022 178.592 176.600 -0.050 0.000 1.046 98 K CA 1.289 57.562 56.287 -0.024 0.000 0.929 98 K CB -0.323 32.171 32.500 -0.010 0.000 0.720 98 K HN 0.235 nan 8.250 nan 0.000 0.453 99 L N 0.606 121.783 121.223 -0.078 0.000 2.131 99 L HA -0.212 4.120 4.340 -0.015 0.000 0.210 99 L C 2.285 179.060 176.870 -0.159 0.000 1.092 99 L CA 1.337 56.101 54.840 -0.125 0.000 0.759 99 L CB -0.244 41.708 42.059 -0.179 0.000 0.903 99 L HN 0.230 nan 8.230 nan 0.000 0.435 100 T N -0.694 113.776 114.554 -0.141 0.000 2.904 100 T HA -0.098 4.243 4.350 -0.015 0.000 0.267 100 T C 1.393 176.046 174.700 -0.079 0.000 1.059 100 T CA 0.977 63.003 62.100 -0.124 0.000 1.137 100 T CB 0.001 68.808 68.868 -0.101 0.000 0.879 100 T HN 0.399 nan 8.240 nan 0.000 0.467 101 E N 1.366 121.531 120.200 -0.059 0.000 2.502 101 E HA 0.082 4.423 4.350 -0.015 0.000 0.194 101 E C 0.559 177.138 176.600 -0.035 0.000 1.062 101 E CA 0.144 56.523 56.400 -0.036 0.000 0.867 101 E CB 0.072 29.760 29.700 -0.019 0.000 0.888 101 E HN 0.609 nan 8.360 nan 0.000 0.510 102 Q N 0.721 120.491 119.800 -0.050 0.000 2.312 102 Q HA 0.138 4.469 4.340 -0.015 0.000 0.236 102 Q C -1.791 174.188 176.000 -0.036 0.000 0.965 102 Q CA -1.738 54.041 55.803 -0.040 0.000 0.894 102 Q CB 0.395 29.104 28.738 -0.049 0.000 1.225 102 Q HN -0.103 nan 8.270 nan 0.000 0.478 103 P HA -0.028 nan 4.420 nan 0.000 0.242 103 P C 0.488 177.779 177.300 -0.015 0.000 1.197 103 P CA 0.774 63.865 63.100 -0.015 0.000 0.765 103 P CB 0.370 32.066 31.700 -0.007 0.000 0.936 104 E N -0.105 120.082 120.200 -0.023 0.000 2.007 104 E HA -0.076 4.265 4.350 -0.015 0.000 0.194 104 E C 1.330 177.916 176.600 -0.023 0.000 0.999 104 E CA 1.101 57.493 56.400 -0.013 0.000 0.811 104 E CB -0.334 29.355 29.700 -0.018 0.000 0.762 104 E HN 0.224 nan 8.360 nan 0.000 0.450 105 L N -0.102 121.076 121.223 -0.074 0.000 2.693 105 L HA 0.284 4.616 4.340 -0.015 0.000 0.235 105 L C 1.947 178.781 176.870 -0.060 0.000 1.127 105 L CA -0.153 54.635 54.840 -0.086 0.000 0.914 105 L CB 0.091 42.027 42.059 -0.205 0.000 1.193 105 L HN 0.129 nan 8.230 nan 0.000 0.502 106 A N 2.273 125.064 122.820 -0.048 0.000 1.873 106 A HA -0.292 4.019 4.320 -0.015 0.000 0.219 106 A C 1.717 179.288 177.584 -0.022 0.000 1.269 106 A CA 2.761 54.779 52.037 -0.033 0.000 0.671 106 A CB -0.663 18.324 19.000 -0.022 0.000 0.842 106 A HN 0.618 nan 8.150 nan 0.000 0.460 107 N N -1.082 117.609 118.700 -0.015 0.000 2.336 107 N HA 0.079 4.810 4.740 -0.015 0.000 0.189 107 N C 0.884 176.391 175.510 -0.005 0.000 1.113 107 N CA 0.530 53.575 53.050 -0.008 0.000 0.858 107 N CB 0.314 38.798 38.487 -0.004 0.000 0.970 107 N HN 0.438 nan 8.380 nan 0.000 0.471 108 K N 0.062 120.457 120.400 -0.008 0.000 2.348 108 K HA 0.248 4.559 4.320 -0.015 0.000 0.194 108 K C -0.036 176.564 176.600 0.000 0.000 1.052 108 K CA 0.168 56.455 56.287 -0.001 0.000 1.004 108 K CB 1.029 33.532 32.500 0.005 0.000 0.873 108 K HN 0.035 nan 8.250 nan 0.000 0.523 109 V N 2.421 122.330 119.914 -0.008 0.000 2.427 109 V HA 0.073 4.185 4.120 -0.015 0.000 0.286 109 V C 0.816 176.912 176.094 0.002 0.000 1.034 109 V CA -0.455 61.844 62.300 -0.002 0.000 0.893 109 V CB 1.793 33.602 31.823 -0.023 0.000 0.982 109 V HN 0.076 nan 8.190 nan 0.000 0.452 110 D N 3.850 124.261 120.400 0.018 0.000 2.296 110 D HA 0.158 4.790 4.640 -0.015 0.000 0.248 110 D C 0.599 176.902 176.300 0.004 0.000 1.162 110 D CA 0.969 54.980 54.000 0.020 0.000 0.956 110 D CB 0.205 41.026 40.800 0.036 0.000 1.011 110 D HN 0.488 nan 8.370 nan 0.000 0.404 111 M N 0.673 120.283 119.600 0.016 0.000 2.478 111 M HA 0.364 4.835 4.480 -0.015 0.000 0.327 111 M C -0.626 175.631 176.300 -0.072 0.000 1.187 111 M CA -1.170 54.090 55.300 -0.067 0.000 1.022 111 M CB 2.813 35.367 32.600 -0.077 0.000 1.629 111 M HN -0.011 nan 8.290 nan 0.000 0.461 112 V N 1.503 121.289 119.914 -0.214 0.000 2.448 112 V HA 0.581 4.693 4.120 -0.015 0.000 0.295 112 V C -2.183 173.759 176.094 -0.254 0.000 1.025 112 V CA -0.275 61.950 62.300 -0.124 0.000 0.859 112 V CB 1.014 32.788 31.823 -0.082 0.000 0.988 112 V HN 0.876 nan 8.190 nan 0.000 0.431 113 W N 5.542 126.823 121.300 -0.033 0.000 2.475 113 W HA 0.695 5.349 4.660 -0.009 0.000 0.317 113 W C -0.259 176.284 176.519 0.039 0.000 1.046 113 W CA -0.676 56.658 57.345 -0.018 0.000 1.215 113 W CB 1.702 31.111 29.460 -0.086 0.000 1.335 113 W HN 0.466 nan 8.180 nan 0.000 0.471 114 I N 4.512 125.254 120.570 0.287 0.000 2.312 114 I HA 0.044 4.206 4.170 -0.015 0.000 0.291 114 I C 1.103 177.428 176.117 0.347 0.000 1.031 114 I CA -0.267 61.179 61.300 0.244 0.000 1.293 114 I CB 0.910 39.027 38.000 0.195 0.000 1.403 114 I HN 0.463 nan 8.210 nan 0.000 0.484 115 V N 3.105 123.193 119.914 0.289 0.000 3.621 115 V HA 0.718 4.829 4.120 -0.015 0.000 0.285 115 V C 0.640 176.829 176.094 0.159 0.000 1.346 115 V CA 0.403 62.913 62.300 0.351 0.000 1.104 115 V CB -0.677 31.408 31.823 0.435 0.000 0.913 115 V HN 0.949 nan 8.190 nan 0.000 0.432 116 G N -1.418 107.274 108.800 -0.179 0.000 2.339 116 G HA2 0.445 4.396 3.960 -0.015 0.000 0.381 116 G HA3 0.445 4.396 3.960 -0.015 0.000 0.381 116 G C -0.213 174.497 174.900 -0.317 0.000 1.400 116 G CA -0.228 44.580 45.100 -0.488 0.000 1.002 116 G HN 0.898 nan 8.290 nan 0.000 0.633 117 G N -0.861 107.777 108.800 -0.269 0.000 2.641 117 G HA2 0.597 4.549 3.960 -0.015 0.000 0.239 117 G HA3 0.597 4.549 3.960 -0.015 0.000 0.239 117 G C 1.534 176.273 174.900 -0.268 0.000 1.402 117 G CA 1.080 46.042 45.100 -0.229 0.000 1.046 117 G HN 1.491 nan 8.290 nan 0.000 0.565 118 S N 0.272 116.024 115.700 0.086 0.000 2.365 118 S HA -0.216 4.245 4.470 -0.015 0.000 0.225 118 S C 2.666 177.323 174.600 0.096 0.000 1.039 118 S CA 2.105 60.440 58.200 0.225 0.000 1.033 118 S CB -0.622 62.687 63.200 0.182 0.000 0.887 118 S HN 0.623 nan 8.310 nan 0.000 0.447 119 S N 1.831 117.553 115.700 0.037 0.000 2.370 119 S HA -0.080 4.382 4.470 -0.015 0.000 0.226 119 S C 1.970 176.574 174.600 0.005 0.000 1.033 119 S CA 1.319 59.533 58.200 0.023 0.000 1.011 119 S CB -0.822 62.390 63.200 0.020 0.000 0.852 119 S HN 0.370 nan 8.310 nan 0.000 0.457 120 V N 0.678 120.558 119.914 -0.056 0.000 2.453 120 V HA -0.137 3.975 4.120 -0.015 0.000 0.247 120 V C 2.095 178.180 176.094 -0.015 0.000 1.048 120 V CA 1.425 63.682 62.300 -0.072 0.000 1.049 120 V CB -1.097 30.648 31.823 -0.130 0.000 0.672 120 V HN 0.484 nan 8.190 nan 0.000 0.457 121 Y N 0.504 120.855 120.300 0.085 0.000 2.145 121 Y HA -0.228 4.312 4.550 -0.017 0.000 0.286 121 Y C 2.668 178.563 175.900 -0.007 0.000 1.145 121 Y CA 1.764 59.913 58.100 0.082 0.000 1.148 121 Y CB -0.284 38.235 38.460 0.100 0.000 0.981 121 Y HN 0.083 nan 8.280 nan 0.000 0.507 122 K N 0.090 120.553 120.400 0.105 0.000 2.103 122 K HA -0.251 4.060 4.320 -0.015 0.000 0.207 122 K C 1.929 178.568 176.600 0.065 0.000 1.048 122 K CA 1.747 58.058 56.287 0.040 0.000 0.930 122 K CB -0.079 32.429 32.500 0.014 0.000 0.716 122 K HN 0.099 nan 8.250 nan 0.000 0.444 123 E N 0.032 120.275 120.200 0.070 0.000 2.274 123 E HA -0.037 4.304 4.350 -0.015 0.000 0.194 123 E C 1.439 178.109 176.600 0.117 0.000 0.996 123 E CA 0.960 57.409 56.400 0.082 0.000 0.840 123 E CB 0.044 29.784 29.700 0.066 0.000 0.772 123 E HN 0.341 nan 8.360 nan 0.000 0.491 124 A N 0.051 122.944 122.820 0.121 0.000 1.897 124 A HA -0.096 4.215 4.320 -0.015 0.000 0.215 124 A C 2.130 179.825 177.584 0.185 0.000 1.181 124 A CA 1.350 53.471 52.037 0.140 0.000 0.620 124 A CB -0.395 18.693 19.000 0.147 0.000 0.821 124 A HN 0.292 nan 8.150 nan 0.000 0.443 125 M N -0.069 119.634 119.600 0.172 0.000 2.460 125 M HA -0.080 4.392 4.480 -0.015 0.000 0.263 125 M C 1.136 177.539 176.300 0.172 0.000 1.071 125 M CA 0.788 56.206 55.300 0.197 0.000 1.096 125 M CB -0.222 32.453 32.600 0.125 0.000 1.408 125 M HN 0.345 nan 8.290 nan 0.000 0.463 126 N N -1.158 117.625 118.700 0.138 0.000 2.405 126 N HA -0.031 4.701 4.740 -0.015 0.000 0.175 126 N C 0.426 176.000 175.510 0.107 0.000 1.051 126 N CA 0.408 53.518 53.050 0.100 0.000 0.899 126 N CB -0.158 38.373 38.487 0.074 0.000 1.000 126 N HN 0.315 nan 8.380 nan 0.000 0.451 127 H N 3.549 122.654 119.070 0.058 0.000 3.091 127 H HA 0.037 4.591 4.556 -0.004 0.000 0.289 127 H C -2.108 173.247 175.328 0.045 0.000 0.995 127 H CA -1.023 55.053 56.048 0.046 0.000 1.461 127 H CB 0.569 30.358 29.762 0.044 0.000 1.510 127 H HN 0.119 nan 8.280 nan 0.000 0.546 128 P HA 0.215 nan 4.420 nan 0.000 0.272 128 P C 0.252 177.540 177.300 -0.020 0.000 1.223 128 P CA 0.234 63.288 63.100 -0.077 0.000 0.784 128 P CB 1.392 33.013 31.700 -0.131 0.000 0.923 129 G N 0.267 109.092 108.800 0.041 0.000 2.373 129 G HA2 -0.096 3.856 3.960 -0.015 0.000 0.634 129 G HA3 -0.096 3.856 3.960 -0.015 0.000 0.634 129 G C -1.345 173.654 174.900 0.165 0.000 1.267 129 G CA -0.704 44.458 45.100 0.104 0.000 1.008 129 G HN 0.830 nan 8.290 nan 0.000 0.497 130 H N -0.561 118.541 119.070 0.054 0.000 2.683 130 H HA 0.739 5.284 4.556 -0.019 0.000 0.339 130 H C -0.115 175.253 175.328 0.067 0.000 1.081 130 H CA 0.501 56.574 56.048 0.043 0.000 1.432 130 H CB 1.157 30.939 29.762 0.033 0.000 1.462 130 H HN 1.041 nan 8.280 nan 0.000 0.557 131 L N 4.027 125.102 121.223 -0.247 0.000 2.505 131 L HA 0.451 4.783 4.340 -0.015 0.000 0.259 131 L C -1.747 175.046 176.870 -0.129 0.000 0.952 131 L CA -0.567 54.195 54.840 -0.131 0.000 0.840 131 L CB 1.748 43.871 42.059 0.105 0.000 1.358 131 L HN 0.611 nan 8.230 nan 0.000 0.409 132 K N 4.579 124.936 120.400 -0.071 0.000 2.397 132 K HA 0.581 4.892 4.320 -0.015 0.000 0.253 132 K C -1.666 175.013 176.600 0.130 0.000 0.932 132 K CA -0.849 55.441 56.287 0.004 0.000 0.795 132 K CB 2.270 34.745 32.500 -0.041 0.000 1.159 132 K HN 0.361 nan 8.250 nan 0.000 0.424 133 L N 3.455 124.739 121.223 0.102 0.000 2.265 133 L HA 0.378 4.709 4.340 -0.015 0.000 0.289 133 L C -0.836 176.070 176.870 0.060 0.000 1.033 133 L CA -0.125 54.778 54.840 0.105 0.000 0.814 133 L CB 0.184 42.229 42.059 -0.025 0.000 1.203 133 L HN 0.470 nan 8.230 nan 0.000 0.423 134 F N 4.045 124.067 119.950 0.120 0.000 2.291 134 F HA 0.407 4.925 4.527 -0.015 0.000 0.368 134 F C 0.092 175.987 175.800 0.157 0.000 1.085 134 F CA -0.574 57.533 58.000 0.178 0.000 1.165 134 F CB 1.020 40.183 39.000 0.272 0.000 1.429 134 F HN 0.058 nan 8.300 nan 0.000 0.503 135 V N 2.286 122.338 119.914 0.229 0.000 2.472 135 V HA 0.390 4.501 4.120 -0.015 0.000 0.290 135 V C 0.157 176.355 176.094 0.172 0.000 1.037 135 V CA -0.576 61.786 62.300 0.103 0.000 0.908 135 V CB 1.808 33.648 31.823 0.027 0.000 0.985 135 V HN 0.563 nan 8.190 nan 0.000 0.454 136 T N 5.773 120.393 114.554 0.110 0.000 2.743 136 T HA 0.415 4.756 4.350 -0.015 0.000 0.292 136 T C -0.045 174.598 174.700 -0.095 0.000 0.972 136 T CA -0.604 61.546 62.100 0.083 0.000 0.967 136 T CB 0.405 69.335 68.868 0.103 0.000 0.926 136 T HN 0.411 nan 8.240 nan 0.000 0.459 137 R N 3.495 123.927 120.500 -0.113 0.000 2.215 137 R HA 0.364 4.695 4.340 -0.015 0.000 0.336 137 R C -0.224 175.978 176.300 -0.164 0.000 0.996 137 R CA -0.625 55.399 56.100 -0.127 0.000 0.847 137 R CB 0.837 31.096 30.300 -0.068 0.000 1.127 137 R HN 0.552 nan 8.270 nan 0.000 0.465 138 I N 4.701 125.112 120.570 -0.265 0.000 2.371 138 I HA 0.151 4.313 4.170 -0.015 0.000 0.290 138 I C 1.116 177.168 176.117 -0.108 0.000 1.028 138 I CA -0.255 60.874 61.300 -0.285 0.000 1.345 138 I CB 0.964 38.559 38.000 -0.675 0.000 1.407 138 I HN 0.457 nan 8.210 nan 0.000 0.501 139 M N 7.145 126.714 119.600 -0.051 0.000 3.607 139 M HA 0.175 4.646 4.480 -0.015 0.000 0.206 139 M C -0.335 175.945 176.300 -0.034 0.000 1.314 139 M CA 0.186 55.464 55.300 -0.037 0.000 1.526 139 M CB -0.357 32.214 32.600 -0.048 0.000 1.101 139 M HN 0.537 nan 8.290 nan 0.000 0.539 140 Q N -1.767 118.018 119.800 -0.024 0.000 2.522 140 Q HA 0.403 4.734 4.340 -0.015 0.000 0.285 140 Q C -1.656 174.279 176.000 -0.108 0.000 0.982 140 Q CA -1.222 54.499 55.803 -0.135 0.000 0.805 140 Q CB 1.454 29.979 28.738 -0.356 0.000 1.457 140 Q HN 0.008 nan 8.270 nan 0.000 0.394 141 D N 0.489 120.773 120.400 -0.192 0.000 2.304 141 D HA 0.579 5.211 4.640 -0.015 0.000 0.247 141 D C -1.183 175.017 176.300 -0.168 0.000 1.089 141 D CA 0.508 54.471 54.000 -0.061 0.000 0.910 141 D CB 0.552 41.322 40.800 -0.049 0.000 1.199 141 D HN 0.245 nan 8.370 nan 0.000 0.426 142 F N 0.113 120.142 119.950 0.133 0.000 2.615 142 F HA 0.115 4.633 4.527 -0.015 0.000 0.312 142 F C 0.369 176.230 175.800 0.102 0.000 1.119 142 F CA -0.946 57.136 58.000 0.137 0.000 0.979 142 F CB 1.508 40.649 39.000 0.234 0.000 1.266 142 F HN 0.129 nan 8.300 nan 0.000 0.444 143 E N 2.373 122.730 120.200 0.261 0.000 2.406 143 E HA 0.310 4.651 4.350 -0.015 0.000 0.258 143 E C -0.879 175.772 176.600 0.085 0.000 1.043 143 E CA 0.414 56.905 56.400 0.151 0.000 0.929 143 E CB 0.536 30.301 29.700 0.107 0.000 0.969 143 E HN 0.585 nan 8.360 nan 0.000 0.462 144 S N 2.967 118.690 115.700 0.038 0.000 2.632 144 S HA 0.207 4.669 4.470 -0.015 0.000 0.289 144 S C -0.333 174.190 174.600 -0.127 0.000 1.115 144 S CA -0.736 57.376 58.200 -0.148 0.000 0.889 144 S CB 1.446 64.427 63.200 -0.364 0.000 1.116 144 S HN 0.749 nan 8.310 nan 0.000 0.486 145 D N -0.707 119.552 120.400 -0.235 0.000 2.480 145 D HA 0.134 4.765 4.640 -0.015 0.000 0.243 145 D C 0.306 176.577 176.300 -0.048 0.000 1.120 145 D CA 0.214 54.190 54.000 -0.039 0.000 0.835 145 D CB 0.282 41.084 40.800 0.003 0.000 1.204 145 D HN 0.388 nan 8.370 nan 0.000 0.513 146 T N -0.647 113.695 114.554 -0.354 0.000 2.893 146 T HA 0.625 4.967 4.350 -0.015 0.000 0.291 146 T C -1.704 172.636 174.700 -0.600 0.000 1.028 146 T CA -0.556 61.422 62.100 -0.203 0.000 0.995 146 T CB 0.777 69.612 68.868 -0.055 0.000 1.051 146 T HN -0.080 nan 8.240 nan 0.000 0.470 147 F N 1.990 122.014 119.950 0.122 0.000 2.620 147 F HA 0.651 5.169 4.527 -0.015 0.000 0.320 147 F C -0.530 175.389 175.800 0.199 0.000 1.069 147 F CA -1.392 56.701 58.000 0.155 0.000 0.953 147 F CB 1.183 40.247 39.000 0.106 0.000 1.322 147 F HN 0.524 nan 8.300 nan 0.000 0.479 148 F N 4.500 124.600 119.950 0.250 0.000 2.396 148 F HA 0.553 5.071 4.527 -0.014 0.000 0.343 148 F C -2.164 173.701 175.800 0.108 0.000 1.104 148 F CA -2.623 55.439 58.000 0.103 0.000 1.161 148 F CB 0.671 39.637 39.000 -0.055 0.000 1.146 148 F HN 0.139 nan 8.300 nan 0.000 0.522 149 P HA 0.003 nan 4.420 nan 0.000 0.272 149 P C -0.927 176.201 177.300 -0.287 0.000 1.223 149 P CA -0.285 62.626 63.100 -0.316 0.000 0.784 149 P CB 0.566 32.056 31.700 -0.349 0.000 0.923 150 E N 1.819 121.946 120.200 -0.121 0.000 2.414 150 E HA 0.067 4.409 4.350 -0.015 0.000 0.263 150 E C -0.607 175.933 176.600 -0.100 0.000 1.000 150 E CA -0.286 56.078 56.400 -0.060 0.000 0.914 150 E CB 0.160 29.840 29.700 -0.032 0.000 0.948 150 E HN 0.286 nan 8.360 nan 0.000 0.444 151 I N 3.667 124.182 120.570 -0.092 0.000 2.371 151 I HA 0.022 4.183 4.170 -0.015 0.000 0.290 151 I C 0.171 176.277 176.117 -0.019 0.000 1.028 151 I CA -0.275 60.929 61.300 -0.159 0.000 1.345 151 I CB 0.957 38.743 38.000 -0.357 0.000 1.407 151 I HN 0.455 nan 8.210 nan 0.000 0.501 152 D N 6.810 127.268 120.400 0.097 0.000 2.468 152 D HA 0.172 4.803 4.640 -0.015 0.000 0.218 152 D C 0.948 177.391 176.300 0.238 0.000 1.155 152 D CA -0.085 54.009 54.000 0.158 0.000 0.924 152 D CB 0.642 41.531 40.800 0.148 0.000 1.029 152 D HN 0.467 nan 8.370 nan 0.000 0.515 153 L N 2.398 123.727 121.223 0.177 0.000 2.447 153 L HA -0.099 4.232 4.340 -0.015 0.000 0.225 153 L C 1.805 178.762 176.870 0.144 0.000 1.148 153 L CA 0.806 55.762 54.840 0.193 0.000 0.808 153 L CB -0.094 42.060 42.059 0.158 0.000 0.928 153 L HN 0.468 nan 8.230 nan 0.000 0.448 154 E N -0.164 120.101 120.200 0.109 0.000 2.371 154 E HA -0.094 4.248 4.350 -0.015 0.000 0.194 154 E C 1.696 178.322 176.600 0.044 0.000 1.012 154 E CA 0.629 57.069 56.400 0.067 0.000 0.860 154 E CB 0.356 30.085 29.700 0.050 0.000 0.811 154 E HN 0.517 nan 8.360 nan 0.000 0.502 155 K N -0.510 119.918 120.400 0.047 0.000 2.344 155 K HA 0.104 4.415 4.320 -0.015 0.000 0.200 155 K C -0.007 176.487 176.600 -0.176 0.000 1.132 155 K CA 0.109 56.348 56.287 -0.080 0.000 0.935 155 K CB 0.618 33.031 32.500 -0.144 0.000 1.089 155 K HN -0.033 nan 8.250 nan 0.000 0.496 156 Y N 2.336 122.694 120.300 0.096 0.000 2.341 156 Y HA 0.201 4.750 4.550 -0.001 0.000 0.340 156 Y C 0.223 176.244 175.900 0.201 0.000 0.997 156 Y CA -0.575 57.616 58.100 0.152 0.000 1.149 156 Y CB 0.913 39.471 38.460 0.163 0.000 1.171 156 Y HN -0.335 nan 8.280 nan 0.000 0.494 157 K N 3.261 123.817 120.400 0.259 0.000 2.143 157 K HA 0.289 4.600 4.320 -0.015 0.000 0.272 157 K C -0.880 175.788 176.600 0.113 0.000 1.001 157 K CA -0.962 55.426 56.287 0.169 0.000 0.915 157 K CB 1.868 34.419 32.500 0.085 0.000 1.047 157 K HN 0.548 nan 8.250 nan 0.000 0.458 158 L N 4.371 125.570 121.223 -0.040 0.000 2.281 158 L HA 0.242 4.573 4.340 -0.015 0.000 0.285 158 L C -0.480 176.278 176.870 -0.187 0.000 1.074 158 L CA -0.047 54.562 54.840 -0.386 0.000 0.817 158 L CB 0.288 42.068 42.059 -0.465 0.000 1.168 158 L HN 0.450 nan 8.230 nan 0.000 0.434 159 L N 7.481 128.594 121.223 -0.184 0.000 2.426 159 L HA 0.235 4.567 4.340 -0.015 0.000 0.271 159 L C -1.073 175.761 176.870 -0.059 0.000 1.169 159 L CA -1.361 53.441 54.840 -0.064 0.000 0.836 159 L CB 0.477 42.532 42.059 -0.006 0.000 1.112 159 L HN 0.594 nan 8.230 nan 0.000 0.465 160 P HA -0.045 nan 4.420 nan 0.000 0.225 160 P C -0.539 176.767 177.300 0.011 0.000 1.156 160 P CA 0.735 63.828 63.100 -0.011 0.000 0.787 160 P CB 0.310 32.009 31.700 -0.002 0.000 0.802 161 E N -3.224 117.002 120.200 0.043 0.000 2.398 161 E HA 0.297 4.638 4.350 -0.015 0.000 0.280 161 E C -1.867 174.827 176.600 0.157 0.000 1.122 161 E CA -0.903 55.547 56.400 0.083 0.000 0.873 161 E CB 0.463 30.191 29.700 0.047 0.000 1.294 161 E HN -0.150 nan 8.360 nan 0.000 0.435 162 Y N 1.189 121.513 120.300 0.040 0.000 2.396 162 Y HA 0.364 4.905 4.550 -0.015 0.000 0.332 162 Y C -2.552 173.407 175.900 0.099 0.000 1.034 162 Y CA -1.867 56.277 58.100 0.073 0.000 1.057 162 Y CB 2.132 40.647 38.460 0.090 0.000 1.220 162 Y HN 0.369 nan 8.280 nan 0.000 0.440 163 P HA 0.160 nan 4.420 nan 0.000 0.263 163 P C 0.590 177.925 177.300 0.059 0.000 1.195 163 P CA 1.578 64.594 63.100 -0.141 0.000 0.762 163 P CB 0.719 32.289 31.700 -0.217 0.000 0.799 164 G N 1.575 110.437 108.800 0.105 0.000 2.143 164 G HA2 -0.165 3.786 3.960 -0.015 0.000 0.249 164 G HA3 -0.165 3.786 3.960 -0.015 0.000 0.249 164 G C -0.182 174.846 174.900 0.214 0.000 0.981 164 G CA -0.040 45.147 45.100 0.144 0.000 0.665 164 G HN 0.575 nan 8.290 nan 0.000 0.528 165 V N 0.911 120.978 119.914 0.255 0.000 2.588 165 V HA 0.657 4.768 4.120 -0.015 0.000 0.304 165 V C 0.159 176.377 176.094 0.207 0.000 1.042 165 V CA -1.251 61.208 62.300 0.264 0.000 0.877 165 V CB 1.848 33.899 31.823 0.381 0.000 0.996 165 V HN 0.182 nan 8.190 nan 0.000 0.425 166 L N 3.142 124.494 121.223 0.214 0.000 2.360 166 L HA 0.343 4.674 4.340 -0.015 0.000 0.276 166 L C 1.402 178.386 176.870 0.190 0.000 1.121 166 L CA 0.784 55.742 54.840 0.196 0.000 0.845 166 L CB 1.262 43.457 42.059 0.227 0.000 1.143 166 L HN 0.787 nan 8.230 nan 0.000 0.452 167 S N 0.838 116.597 115.700 0.098 0.000 2.496 167 S HA -0.005 4.456 4.470 -0.015 0.000 0.224 167 S C 0.281 174.876 174.600 -0.009 0.000 0.996 167 S CA 0.033 58.262 58.200 0.049 0.000 0.927 167 S CB -0.190 63.031 63.200 0.035 0.000 0.774 167 S HN 0.834 nan 8.310 nan 0.000 0.524 168 D N 0.567 120.950 120.400 -0.029 0.000 2.326 168 D HA 0.288 4.919 4.640 -0.015 0.000 0.251 168 D C -0.045 176.159 176.300 -0.160 0.000 1.023 168 D CA -0.711 53.243 54.000 -0.078 0.000 0.966 168 D CB 0.622 41.387 40.800 -0.059 0.000 1.156 168 D HN -0.138 nan 8.370 nan 0.000 0.494 169 V N 1.220 121.027 119.914 -0.179 0.000 2.694 169 V HA -0.008 4.103 4.120 -0.015 0.000 0.306 169 V C 0.605 176.488 176.094 -0.351 0.000 1.054 169 V CA 0.146 62.285 62.300 -0.267 0.000 1.161 169 V CB 0.058 31.767 31.823 -0.191 0.000 0.916 169 V HN 0.451 nan 8.190 nan 0.000 0.490 170 Q N 3.223 122.652 119.800 -0.618 0.000 2.306 170 Q HA 0.705 5.037 4.340 -0.015 0.000 0.269 170 Q C -0.468 175.162 176.000 -0.616 0.000 1.053 170 Q CA -0.657 54.712 55.803 -0.724 0.000 0.879 170 Q CB 2.571 30.586 28.738 -1.206 0.000 1.344 170 Q HN 0.869 nan 8.270 nan 0.000 0.464 171 E N 0.311 120.296 120.200 -0.359 0.000 2.321 171 E HA 0.400 4.742 4.350 -0.015 0.000 0.281 171 E C -1.787 174.826 176.600 0.022 0.000 0.910 171 E CA -0.121 56.207 56.400 -0.120 0.000 0.770 171 E CB 1.807 31.453 29.700 -0.090 0.000 1.225 171 E HN 0.572 nan 8.360 nan 0.000 0.417 172 E N 3.452 123.729 120.200 0.127 0.000 2.347 172 E HA 0.222 4.564 4.350 -0.015 0.000 0.285 172 E C -1.186 175.480 176.600 0.110 0.000 0.925 172 E CA -0.468 56.011 56.400 0.133 0.000 0.779 172 E CB 1.006 30.830 29.700 0.206 0.000 1.233 172 E HN 0.576 nan 8.360 nan 0.000 0.414 173 K N 2.389 122.838 120.400 0.083 0.000 3.071 173 K HA -0.270 4.041 4.320 -0.015 0.000 0.265 173 K C 0.635 177.283 176.600 0.079 0.000 1.060 173 K CA 0.812 57.146 56.287 0.078 0.000 0.767 173 K CB -1.549 31.004 32.500 0.088 0.000 1.241 173 K HN 1.017 nan 8.250 nan 0.000 0.486 174 G N -0.506 108.331 108.800 0.061 0.000 2.184 174 G HA2 -0.321 3.630 3.960 -0.015 0.000 0.264 174 G HA3 -0.321 3.630 3.960 -0.015 0.000 0.264 174 G C 0.197 175.131 174.900 0.057 0.000 0.975 174 G CA 0.550 45.678 45.100 0.048 0.000 0.642 174 G HN 0.366 nan 8.290 nan 0.000 0.536 175 I N 1.118 121.740 120.570 0.087 0.000 2.336 175 I HA 0.378 4.539 4.170 -0.015 0.000 0.292 175 I C 0.461 176.646 176.117 0.113 0.000 0.991 175 I CA -0.551 60.814 61.300 0.109 0.000 1.227 175 I CB 1.431 39.517 38.000 0.142 0.000 1.366 175 I HN -0.086 nan 8.210 nan 0.000 0.466 176 K N 6.638 127.074 120.400 0.059 0.000 2.130 176 K HA 0.568 4.880 4.320 -0.015 0.000 0.268 176 K C -1.370 175.244 176.600 0.024 0.000 0.983 176 K CA -0.630 55.645 56.287 -0.019 0.000 0.893 176 K CB 1.723 34.185 32.500 -0.063 0.000 1.066 176 K HN 0.547 nan 8.250 nan 0.000 0.450 177 Y N -0.785 119.368 120.300 -0.246 0.000 2.624 177 Y HA 0.437 4.978 4.550 -0.015 0.000 0.334 177 Y C -1.524 174.113 175.900 -0.439 0.000 1.155 177 Y CA -1.421 56.472 58.100 -0.344 0.000 1.046 177 Y CB 1.092 39.302 38.460 -0.416 0.000 1.316 177 Y HN 0.486 nan 8.280 nan 0.000 0.457 178 K N 1.402 121.575 120.400 -0.380 0.000 2.400 178 K HA 0.706 5.017 4.320 -0.015 0.000 0.246 178 K C -1.906 174.390 176.600 -0.506 0.000 0.995 178 K CA -0.830 55.166 56.287 -0.485 0.000 0.840 178 K CB 2.508 34.863 32.500 -0.241 0.000 1.293 178 K HN 0.586 nan 8.250 nan 0.000 0.445 179 F N 0.952 120.841 119.950 -0.102 0.000 2.404 179 F HA 0.343 4.860 4.527 -0.015 0.000 0.339 179 F C 0.058 175.837 175.800 -0.035 0.000 1.105 179 F CA -0.497 57.448 58.000 -0.092 0.000 1.087 179 F CB 1.740 40.633 39.000 -0.179 0.000 1.143 179 F HN 0.454 nan 8.300 nan 0.000 0.491 180 E N 1.676 121.988 120.200 0.186 0.000 2.317 180 E HA 0.633 4.974 4.350 -0.015 0.000 0.270 180 E C -1.536 175.051 176.600 -0.021 0.000 0.885 180 E CA -1.054 55.368 56.400 0.036 0.000 0.760 180 E CB 3.170 32.869 29.700 -0.002 0.000 1.227 180 E HN 0.229 nan 8.360 nan 0.000 0.434 181 V N 2.510 122.286 119.914 -0.231 0.000 2.487 181 V HA 0.400 4.512 4.120 -0.015 0.000 0.298 181 V C -1.352 174.546 176.094 -0.327 0.000 1.028 181 V CA -0.780 61.260 62.300 -0.434 0.000 0.860 181 V CB 0.573 31.941 31.823 -0.758 0.000 0.991 181 V HN 0.565 nan 8.190 nan 0.000 0.427 182 Y N 2.117 122.297 120.300 -0.199 0.000 2.485 182 Y HA 0.700 5.240 4.550 -0.017 0.000 0.345 182 Y C 0.119 176.050 175.900 0.051 0.000 0.998 182 Y CA -1.003 57.095 58.100 -0.004 0.000 1.059 182 Y CB 2.029 40.526 38.460 0.062 0.000 1.234 182 Y HN 0.692 nan 8.280 nan 0.000 0.461 183 E N 2.750 123.127 120.200 0.297 0.000 2.275 183 E HA 0.425 4.766 4.350 -0.015 0.000 0.270 183 E C -1.698 175.010 176.600 0.181 0.000 0.882 183 E CA -0.902 55.634 56.400 0.226 0.000 0.758 183 E CB 1.778 31.591 29.700 0.189 0.000 1.195 183 E HN 0.630 nan 8.360 nan 0.000 0.419 184 K N 3.365 123.813 120.400 0.080 0.000 2.350 184 K HA 0.483 4.795 4.320 -0.015 0.000 0.241 184 K C -1.449 175.224 176.600 0.120 0.000 0.994 184 K CA -0.831 55.351 56.287 -0.175 0.000 0.839 184 K CB 1.660 33.785 32.500 -0.625 0.000 1.244 184 K HN 0.653 nan 8.250 nan 0.000 0.443 185 N N 1.960 120.672 118.700 0.020 0.000 3.261 185 N HA 0.049 4.780 4.740 -0.015 0.000 0.227 185 N C -2.315 173.186 175.510 -0.015 0.000 1.338 185 N CA -0.290 52.806 53.050 0.077 0.000 0.833 185 N CB 0.546 39.045 38.487 0.022 0.000 1.606 185 N HN 0.768 nan 8.380 nan 0.000 0.649 186 D N 0.000 120.390 120.400 -0.017 0.000 6.856 186 D HA 0.000 4.631 4.640 -0.015 0.000 0.175 186 D CA 0.000 53.981 54.000 -0.032 0.000 0.868 186 D CB 0.000 40.767 40.800 -0.055 0.000 0.688 186 D HN 0.000 nan 8.370 nan 0.000 0.683