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 2w3a_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 0.000 176.122 176.094 0.047 0.000 1.182 1 V CA 0.000 62.312 62.300 0.020 0.000 1.235 1 V CB 0.000 31.825 31.823 0.003 0.000 1.184 2 G N 1.764 110.589 108.800 0.041 0.000 3.042 2 G HA2 0.428 4.371 3.960 -0.028 0.000 0.212 2 G HA3 0.428 4.371 3.960 -0.028 0.000 0.212 2 G C 0.366 175.324 174.900 0.098 0.000 1.166 2 G CA 0.829 45.964 45.100 0.057 0.000 0.767 2 G HN 0.821 nan 8.290 nan 0.000 0.546 3 S N -1.044 114.711 115.700 0.092 0.000 2.542 3 S HA 0.628 5.081 4.470 -0.028 0.000 0.276 3 S C -1.386 173.230 174.600 0.027 0.000 1.148 3 S CA -0.699 57.581 58.200 0.133 0.000 0.886 3 S CB 0.853 64.184 63.200 0.218 0.000 1.109 3 S HN 0.089 nan 8.310 nan 0.000 0.458 4 L N 3.456 124.675 121.223 -0.007 0.000 2.323 4 L HA 0.699 5.023 4.340 -0.028 0.000 0.265 4 L C -0.330 176.447 176.870 -0.156 0.000 1.012 4 L CA -1.075 53.709 54.840 -0.094 0.000 0.820 4 L CB 1.928 43.949 42.059 -0.064 0.000 1.334 4 L HN 0.588 nan 8.230 nan 0.000 0.427 5 N N 0.186 118.708 118.700 -0.295 0.000 2.284 5 N HA 0.468 5.192 4.740 -0.028 0.000 0.300 5 N C -1.448 174.045 175.510 -0.028 0.000 1.047 5 N CA -0.422 52.432 53.050 -0.326 0.000 0.821 5 N CB 2.378 40.139 38.487 -1.211 0.000 1.337 5 N HN 0.451 nan 8.380 nan 0.000 0.482 6 C N 1.550 120.980 119.300 0.217 0.000 2.391 6 C HA 0.658 5.102 4.460 -0.028 0.000 0.339 6 C C 0.479 175.813 174.990 0.574 0.000 1.205 6 C CA -0.690 58.583 59.018 0.425 0.000 1.937 6 C CB 0.454 28.449 27.740 0.425 0.000 2.341 6 C HN 0.690 nan 8.230 nan 0.000 0.516 7 I N 2.338 123.290 120.570 0.636 0.000 2.569 7 I HA 0.771 4.925 4.170 -0.028 0.000 0.290 7 I C -1.227 175.170 176.117 0.467 0.000 1.088 7 I CA -0.129 61.510 61.300 0.563 0.000 1.047 7 I CB 1.349 39.653 38.000 0.506 0.000 1.237 7 I HN 0.509 nan 8.210 nan 0.000 0.421 8 V N 6.377 126.439 119.914 0.246 0.000 3.120 8 V HA 0.894 4.998 4.120 -0.028 0.000 0.303 8 V C -1.310 174.820 176.094 0.060 0.000 1.238 8 V CA -0.209 62.127 62.300 0.061 0.000 1.008 8 V CB 2.242 33.749 31.823 -0.527 0.000 1.064 8 V HN 0.854 nan 8.190 nan 0.000 0.434 9 A N 3.669 126.554 122.820 0.108 0.000 2.331 9 A HA 0.906 5.209 4.320 -0.028 0.000 0.320 9 A C -1.259 176.404 177.584 0.132 0.000 1.138 9 A CA -0.486 51.609 52.037 0.095 0.000 0.790 9 A CB 1.764 20.893 19.000 0.216 0.000 1.206 9 A HN 1.505 nan 8.150 nan 0.000 0.470 10 V N 2.640 122.518 119.914 -0.060 0.000 2.760 10 V HA 0.675 4.779 4.120 -0.028 0.000 0.309 10 V C 0.337 176.386 176.094 -0.074 0.000 1.077 10 V CA 0.096 62.410 62.300 0.025 0.000 0.910 10 V CB 2.348 34.122 31.823 -0.081 0.000 1.008 10 V HN 1.441 nan 8.190 nan 0.000 0.424 11 S N 4.010 119.779 115.700 0.114 0.000 2.634 11 S HA 0.207 4.660 4.470 -0.028 0.000 0.261 11 S C 0.997 175.665 174.600 0.114 0.000 1.271 11 S CA 0.556 58.830 58.200 0.123 0.000 0.985 11 S CB 1.101 64.553 63.200 0.418 0.000 0.968 11 S HN 0.922 nan 8.310 nan 0.000 0.568 12 Q N 1.068 120.925 119.800 0.095 0.000 2.135 12 Q HA -0.199 4.125 4.340 -0.028 0.000 0.204 12 Q C 1.187 177.253 176.000 0.111 0.000 0.981 12 Q CA 1.787 57.633 55.803 0.071 0.000 0.856 12 Q CB -0.396 28.362 28.738 0.034 0.000 0.902 12 Q HN 0.891 nan 8.270 nan 0.000 0.425 13 N N -0.247 118.550 118.700 0.162 0.000 2.421 13 N HA -0.063 4.660 4.740 -0.028 0.000 0.201 13 N C -0.089 175.622 175.510 0.335 0.000 1.198 13 N CA 0.407 53.586 53.050 0.216 0.000 0.838 13 N CB 0.234 38.861 38.487 0.233 0.000 1.011 13 N HN 0.245 nan 8.380 nan 0.000 0.463 14 M N -1.859 117.915 119.600 0.290 0.000 2.899 14 M HA -0.120 4.343 4.480 -0.028 0.000 0.195 14 M C 0.462 177.004 176.300 0.403 0.000 0.603 14 M CA 0.663 56.172 55.300 0.348 0.000 0.712 14 M CB -2.479 30.334 32.600 0.357 0.000 2.569 14 M HN 0.353 nan 8.290 nan 0.000 0.406 15 G N 1.217 110.177 108.800 0.268 0.000 2.432 15 G HA2 0.523 4.466 3.960 -0.028 0.000 0.257 15 G HA3 0.523 4.466 3.960 -0.028 0.000 0.257 15 G C 1.060 176.029 174.900 0.114 0.000 1.238 15 G CA -0.046 45.027 45.100 -0.045 0.000 0.838 15 G HN 0.753 nan 8.290 nan 0.000 0.547 16 I N -0.235 120.311 120.570 -0.040 0.000 4.526 16 I HA 0.521 4.675 4.170 -0.028 0.000 0.330 16 I C 0.620 176.631 176.117 -0.177 0.000 1.323 16 I CA -0.235 61.082 61.300 0.027 0.000 1.218 16 I CB 0.932 39.030 38.000 0.164 0.000 1.233 16 I HN 0.549 nan 8.210 nan 0.000 0.430 17 G N 1.380 110.031 108.800 -0.248 0.000 2.704 17 G HA2 0.616 4.560 3.960 -0.028 0.000 0.293 17 G HA3 0.616 4.560 3.960 -0.028 0.000 0.293 17 G C -2.058 172.688 174.900 -0.256 0.000 1.421 17 G CA -0.620 44.321 45.100 -0.264 0.000 0.870 17 G HN 0.078 nan 8.290 nan 0.000 0.492 18 K N 0.607 120.871 120.400 -0.226 0.000 2.588 18 K HA 0.461 4.764 4.320 -0.028 0.000 0.250 18 K C 0.108 176.634 176.600 -0.123 0.000 0.972 18 K CA -0.560 55.634 56.287 -0.155 0.000 0.821 18 K CB 0.630 33.044 32.500 -0.143 0.000 1.249 18 K HN 0.394 nan 8.250 nan 0.000 0.442 19 N N 3.149 121.801 118.700 -0.080 0.000 2.735 19 N HA -0.191 4.532 4.740 -0.028 0.000 0.248 19 N C 0.405 175.872 175.510 -0.072 0.000 1.083 19 N CA 1.816 54.828 53.050 -0.063 0.000 0.703 19 N CB -1.340 37.113 38.487 -0.056 0.000 1.005 19 N HN 1.197 nan 8.380 nan 0.000 0.550 20 G N -1.536 107.218 108.800 -0.076 0.000 2.143 20 G HA2 -0.302 3.641 3.960 -0.028 0.000 0.248 20 G HA3 -0.302 3.641 3.960 -0.028 0.000 0.248 20 G C -0.260 174.575 174.900 -0.109 0.000 0.991 20 G CA 0.693 45.750 45.100 -0.073 0.000 0.689 20 G HN 0.709 nan 8.290 nan 0.000 0.522 21 D N -1.388 118.920 120.400 -0.153 0.000 2.752 21 D HA 0.550 5.173 4.640 -0.028 0.000 0.313 21 D C 0.462 176.577 176.300 -0.309 0.000 1.225 21 D CA -0.708 53.170 54.000 -0.204 0.000 0.976 21 D CB 0.738 41.433 40.800 -0.176 0.000 1.443 21 D HN 0.122 nan 8.370 nan 0.000 0.515 22 L N 1.373 122.345 121.223 -0.418 0.000 2.439 22 L HA 0.253 4.576 4.340 -0.028 0.000 0.269 22 L C -1.324 175.057 176.870 -0.814 0.000 1.179 22 L CA -1.248 53.128 54.840 -0.774 0.000 0.828 22 L CB 0.523 42.004 42.059 -0.964 0.000 1.106 22 L HN 0.323 nan 8.230 nan 0.000 0.467 23 P HA -0.072 nan 4.420 nan 0.000 0.223 23 P C -0.906 176.042 177.300 -0.587 0.000 1.151 23 P CA 0.732 63.477 63.100 -0.593 0.000 0.787 23 P CB 0.106 31.617 31.700 -0.315 0.000 0.788 24 W N -1.563 119.346 121.300 -0.651 0.000 2.655 24 W HA 0.684 5.326 4.660 -0.029 0.000 0.358 24 W C -2.790 173.490 176.519 -0.399 0.000 1.100 24 W CA -3.126 53.666 57.345 -0.921 0.000 1.195 24 W CB -1.223 27.491 29.460 -1.243 0.000 1.403 24 W HN -0.366 nan 8.180 nan 0.000 0.589 25 P HA 0.151 nan 4.420 nan 0.000 0.270 25 P C -2.303 174.999 177.300 0.002 0.000 1.223 25 P CA -0.872 62.219 63.100 -0.016 0.000 0.785 25 P CB -0.199 31.516 31.700 0.026 0.000 0.923 26 P HA 0.079 nan 4.420 nan 0.000 0.263 26 P C -0.791 176.303 177.300 -0.342 0.000 1.195 26 P CA 0.674 63.684 63.100 -0.151 0.000 0.762 26 P CB 0.133 31.843 31.700 0.016 0.000 0.799 27 L N 4.645 125.444 121.223 -0.706 0.000 2.295 27 L HA 0.354 4.678 4.340 -0.028 0.000 0.281 27 L C 1.533 177.997 176.870 -0.675 0.000 1.018 27 L CA -0.798 53.726 54.840 -0.527 0.000 0.841 27 L CB 1.368 43.167 42.059 -0.434 0.000 1.218 27 L HN 0.258 nan 8.230 nan 0.000 0.424 28 R N 1.269 121.574 120.500 -0.325 0.000 2.075 28 R HA -0.053 4.271 4.340 -0.028 0.000 0.232 28 R C 1.366 177.666 176.300 -0.000 0.000 1.126 28 R CA 1.066 57.075 56.100 -0.153 0.000 0.963 28 R CB -0.251 30.035 30.300 -0.022 0.000 0.858 28 R HN 0.603 nan 8.270 nan 0.000 0.435 29 N N 0.948 119.674 118.700 0.044 0.000 2.270 29 N HA -0.123 4.600 4.740 -0.028 0.000 0.181 29 N C 1.603 177.261 175.510 0.246 0.000 1.016 29 N CA 0.582 53.728 53.050 0.161 0.000 0.870 29 N CB -0.072 38.530 38.487 0.191 0.000 0.979 29 N HN 0.244 nan 8.380 nan 0.000 0.431 30 E N 0.781 121.054 120.200 0.121 0.000 2.077 30 E HA -0.083 4.251 4.350 -0.028 0.000 0.193 30 E C 1.809 178.629 176.600 0.367 0.000 0.989 30 E CA 0.753 57.237 56.400 0.139 0.000 0.800 30 E CB -0.227 29.257 29.700 -0.360 0.000 0.746 30 E HN 0.409 nan 8.360 nan 0.000 0.452 31 F N 0.585 120.621 119.950 0.143 0.000 2.095 31 F HA -0.178 4.333 4.527 -0.028 0.000 0.298 31 F C 2.782 178.699 175.800 0.195 0.000 1.104 31 F CA 0.696 58.781 58.000 0.142 0.000 1.232 31 F CB -0.152 38.885 39.000 0.062 0.000 0.987 31 F HN -0.031 nan 8.300 nan 0.000 0.475 32 R N -0.625 120.089 120.500 0.357 0.000 2.127 32 R HA -0.231 4.093 4.340 -0.028 0.000 0.238 32 R C 2.048 178.464 176.300 0.194 0.000 1.134 32 R CA 1.740 57.977 56.100 0.228 0.000 0.975 32 R CB -0.722 29.684 30.300 0.176 0.000 0.865 32 R HN 0.370 nan 8.270 nan 0.000 0.447 33 Y N 0.589 120.964 120.300 0.125 0.000 2.163 33 Y HA -0.272 4.261 4.550 -0.028 0.000 0.288 33 Y C 2.049 177.929 175.900 -0.034 0.000 1.136 33 Y CA 1.534 59.636 58.100 0.003 0.000 1.147 33 Y CB -0.544 37.904 38.460 -0.019 0.000 0.987 33 Y HN 0.001 nan 8.280 nan 0.000 0.509 34 F N 1.281 121.238 119.950 0.011 0.000 2.091 34 F HA -0.320 4.190 4.527 -0.028 0.000 0.299 34 F C 2.597 178.219 175.800 -0.296 0.000 1.103 34 F CA 2.491 60.395 58.000 -0.160 0.000 1.228 34 F CB -0.756 38.254 39.000 0.017 0.000 0.984 34 F HN 0.255 nan 8.300 nan 0.000 0.477 35 Q N 0.359 120.113 119.800 -0.077 0.000 2.020 35 Q HA -0.272 4.052 4.340 -0.028 0.000 0.202 35 Q C 2.568 178.351 176.000 -0.360 0.000 0.982 35 Q CA 1.934 57.613 55.803 -0.206 0.000 0.838 35 Q CB -0.378 28.361 28.738 0.002 0.000 0.899 35 Q HN 0.516 nan 8.270 nan 0.000 0.423 36 R N -0.534 119.789 120.500 -0.294 0.000 2.083 36 R HA -0.167 4.157 4.340 -0.028 0.000 0.237 36 R C 2.231 178.241 176.300 -0.484 0.000 1.137 36 R CA 1.913 57.830 56.100 -0.305 0.000 0.951 36 R CB -0.117 30.056 30.300 -0.212 0.000 0.851 36 R HN 0.306 nan 8.270 nan 0.000 0.434 37 M N 0.471 119.618 119.600 -0.755 0.000 2.086 37 M HA -0.108 4.356 4.480 -0.028 0.000 0.261 37 M C 2.421 177.921 176.300 -1.333 0.000 1.067 37 M CA 2.326 57.019 55.300 -1.012 0.000 1.116 37 M CB -1.257 30.522 32.600 -1.367 0.000 1.348 37 M HN 0.370 nan 8.290 nan 0.000 0.407 38 T N -3.352 110.308 114.554 -1.490 0.000 2.985 38 T HA -0.011 4.322 4.350 -0.028 0.000 0.266 38 T C 1.667 175.920 174.700 -0.746 0.000 1.076 38 T CA 1.554 62.708 62.100 -1.577 0.000 1.135 38 T CB -0.519 67.505 68.868 -1.406 0.000 0.890 38 T HN 0.283 nan 8.240 nan 0.000 0.480 39 T N 1.655 115.899 114.554 -0.515 0.000 3.031 39 T HA 0.113 4.446 4.350 -0.028 0.000 0.254 39 T C 0.822 175.425 174.700 -0.162 0.000 1.060 39 T CA 0.449 62.393 62.100 -0.261 0.000 1.135 39 T CB -0.259 68.489 68.868 -0.199 0.000 0.896 39 T HN 0.392 nan 8.240 nan 0.000 0.472 40 T N 3.047 117.495 114.554 -0.176 0.000 2.817 40 T HA 0.347 4.680 4.350 -0.028 0.000 0.295 40 T C -0.113 174.571 174.700 -0.025 0.000 0.958 40 T CA 0.022 62.068 62.100 -0.091 0.000 1.157 40 T CB 0.474 69.284 68.868 -0.096 0.000 0.898 40 T HN 0.159 nan 8.240 nan 0.000 0.536 41 S N 1.733 117.428 115.700 -0.009 0.000 2.614 41 S HA 0.402 4.855 4.470 -0.028 0.000 0.288 41 S C 0.875 175.479 174.600 0.008 0.000 1.137 41 S CA -0.768 57.442 58.200 0.016 0.000 0.992 41 S CB 1.104 64.317 63.200 0.022 0.000 1.026 41 S HN 0.659 nan 8.310 nan 0.000 0.486 42 S N 2.966 118.674 115.700 0.013 0.000 2.605 42 S HA 0.213 4.667 4.470 -0.028 0.000 0.217 42 S C 0.212 174.817 174.600 0.008 0.000 0.958 42 S CA -0.267 57.938 58.200 0.008 0.000 0.919 42 S CB -0.191 63.015 63.200 0.009 0.000 0.780 42 S HN 0.510 nan 8.310 nan 0.000 0.507 43 V N 2.711 122.631 119.914 0.010 0.000 2.368 43 V HA 0.286 4.390 4.120 -0.028 0.000 0.266 43 V C 0.401 176.498 176.094 0.004 0.000 1.045 43 V CA -0.709 61.596 62.300 0.008 0.000 0.899 43 V CB 0.700 32.529 31.823 0.010 0.000 1.006 43 V HN 0.502 nan 8.190 nan 0.000 0.470 44 E N 3.665 123.867 120.200 0.002 0.000 2.414 44 E HA 0.341 4.674 4.350 -0.028 0.000 0.263 44 E C 1.284 177.884 176.600 0.000 0.000 1.000 44 E CA 0.957 57.357 56.400 0.001 0.000 0.914 44 E CB 0.455 30.156 29.700 0.000 0.000 0.948 44 E HN 0.989 nan 8.360 nan 0.000 0.444 45 G N 3.781 112.581 108.800 -0.001 0.000 2.195 45 G HA2 -0.262 3.681 3.960 -0.028 0.000 0.246 45 G HA3 -0.262 3.681 3.960 -0.028 0.000 0.246 45 G C -0.079 174.819 174.900 -0.003 0.000 0.984 45 G CA 0.406 45.505 45.100 -0.002 0.000 0.633 45 G HN 0.506 nan 8.290 nan 0.000 0.525 46 K N -0.146 120.254 120.400 -0.001 0.000 2.340 46 K HA 0.717 5.020 4.320 -0.028 0.000 0.244 46 K C -0.194 176.407 176.600 0.001 0.000 0.973 46 K CA -0.728 55.559 56.287 -0.001 0.000 0.828 46 K CB 1.811 34.312 32.500 0.002 0.000 1.226 46 K HN 0.237 nan 8.250 nan 0.000 0.437 47 Q N 0.659 120.460 119.800 0.002 0.000 2.458 47 Q HA 0.340 4.664 4.340 -0.028 0.000 0.282 47 Q C -0.945 175.070 176.000 0.024 0.000 1.106 47 Q CA -1.150 54.657 55.803 0.006 0.000 0.814 47 Q CB 1.883 30.619 28.738 -0.004 0.000 1.425 47 Q HN 0.430 nan 8.270 nan 0.000 0.437 48 N N 0.856 119.581 118.700 0.042 0.000 2.513 48 N HA 0.335 5.058 4.740 -0.028 0.000 0.274 48 N C -1.098 174.465 175.510 0.089 0.000 1.189 48 N CA -0.353 52.753 53.050 0.094 0.000 0.975 48 N CB 0.644 39.228 38.487 0.160 0.000 1.157 48 N HN 0.338 nan 8.380 nan 0.000 0.465 49 L N 1.450 122.741 121.223 0.114 0.000 2.307 49 L HA 0.487 4.811 4.340 -0.028 0.000 0.284 49 L C -0.752 176.211 176.870 0.154 0.000 1.023 49 L CA -0.865 54.035 54.840 0.100 0.000 0.810 49 L CB 1.278 43.360 42.059 0.038 0.000 1.231 49 L HN 0.348 nan 8.230 nan 0.000 0.423 50 V N 3.525 123.528 119.914 0.148 0.000 2.435 50 V HA 0.641 4.744 4.120 -0.028 0.000 0.290 50 V C -0.155 176.022 176.094 0.139 0.000 1.030 50 V CA -0.590 61.811 62.300 0.167 0.000 0.881 50 V CB 1.313 33.225 31.823 0.149 0.000 0.983 50 V HN 0.683 nan 8.190 nan 0.000 0.445 51 I N 6.616 127.259 120.570 0.121 0.000 2.433 51 I HA 0.696 4.850 4.170 -0.028 0.000 0.292 51 I C -0.032 176.120 176.117 0.058 0.000 1.001 51 I CA -0.513 60.828 61.300 0.069 0.000 1.119 51 I CB 1.844 39.861 38.000 0.029 0.000 1.289 51 I HN 0.899 nan 8.210 nan 0.000 0.438 52 M N 4.184 123.808 119.600 0.039 0.000 2.578 52 M HA 0.708 5.171 4.480 -0.028 0.000 0.276 52 M C -0.624 175.677 176.300 0.001 0.000 1.245 52 M CA -0.662 54.651 55.300 0.021 0.000 0.871 52 M CB 1.928 34.576 32.600 0.081 0.000 1.722 52 M HN 0.486 nan 8.290 nan 0.000 0.473 53 G N 0.989 109.782 108.800 -0.013 0.000 2.616 53 G HA2 0.256 4.199 3.960 -0.028 0.000 0.268 53 G HA3 0.256 4.199 3.960 -0.028 0.000 0.268 53 G C 0.095 175.021 174.900 0.044 0.000 1.213 53 G CA -0.457 44.645 45.100 0.004 0.000 0.926 53 G HN 1.009 nan 8.290 nan 0.000 0.523 54 K N -0.312 120.123 120.400 0.059 0.000 2.097 54 K HA -0.044 4.259 4.320 -0.028 0.000 0.205 54 K C 2.341 179.078 176.600 0.229 0.000 1.050 54 K CA 1.155 57.509 56.287 0.111 0.000 0.938 54 K CB -0.139 32.453 32.500 0.154 0.000 0.718 54 K HN 0.447 nan 8.250 nan 0.000 0.442 55 K N -0.304 120.209 120.400 0.189 0.000 2.097 55 K HA -0.085 4.218 4.320 -0.028 0.000 0.206 55 K C 2.039 178.714 176.600 0.125 0.000 1.049 55 K CA 1.750 58.148 56.287 0.186 0.000 0.933 55 K CB -0.094 32.470 32.500 0.107 0.000 0.717 55 K HN 0.157 nan 8.250 nan 0.000 0.442 56 T N 0.898 115.497 114.554 0.075 0.000 2.746 56 T HA -0.187 4.147 4.350 -0.028 0.000 0.267 56 T C 1.218 175.929 174.700 0.019 0.000 1.039 56 T CA 0.995 63.110 62.100 0.026 0.000 1.142 56 T CB -0.260 68.614 68.868 0.010 0.000 0.866 56 T HN 0.460 nan 8.240 nan 0.000 0.444 57 W N 1.321 122.532 121.300 -0.148 0.000 2.317 57 W HA -0.198 4.445 4.660 -0.028 0.000 0.318 57 W C 1.366 177.718 176.519 -0.277 0.000 1.227 57 W CA 1.051 58.231 57.345 -0.275 0.000 1.269 57 W CB -0.613 28.574 29.460 -0.456 0.000 1.155 57 W HN 0.252 nan 8.180 nan 0.000 0.484 58 F N 1.721 121.674 119.950 0.005 0.000 2.502 58 F HA -0.145 4.366 4.527 -0.027 0.000 0.298 58 F C 2.881 178.582 175.800 -0.166 0.000 1.111 58 F CA 1.616 59.554 58.000 -0.104 0.000 1.445 58 F CB -1.073 37.952 39.000 0.043 0.000 1.081 58 F HN -0.109 nan 8.300 nan 0.000 0.558 59 S N -0.289 115.399 115.700 -0.020 0.000 2.522 59 S HA 0.025 4.478 4.470 -0.028 0.000 0.227 59 S C 0.722 175.209 174.600 -0.188 0.000 0.986 59 S CA 0.057 58.202 58.200 -0.092 0.000 0.929 59 S CB -0.861 62.284 63.200 -0.091 0.000 0.769 59 S HN 0.202 nan 8.310 nan 0.000 0.529 60 I N 2.735 123.134 120.570 -0.285 0.000 2.474 60 I HA 0.323 4.476 4.170 -0.028 0.000 0.287 60 I C -2.390 173.540 176.117 -0.312 0.000 1.048 60 I CA -2.731 58.361 61.300 -0.346 0.000 1.383 60 I CB 0.756 38.472 38.000 -0.473 0.000 1.412 60 I HN 0.002 nan 8.210 nan 0.000 0.531 61 P HA 0.004 nan 4.420 nan 0.000 0.268 61 P C 0.490 177.664 177.300 -0.210 0.000 1.204 61 P CA 0.006 62.992 63.100 -0.189 0.000 0.768 61 P CB 0.632 32.241 31.700 -0.151 0.000 0.842 62 E N 3.456 123.560 120.200 -0.159 0.000 2.097 62 E HA -0.286 4.047 4.350 -0.028 0.000 0.196 62 E C 1.508 178.034 176.600 -0.124 0.000 1.000 62 E CA 1.609 57.925 56.400 -0.141 0.000 0.804 62 E CB 0.009 29.668 29.700 -0.068 0.000 0.740 62 E HN 0.473 nan 8.360 nan 0.000 0.454 63 K N -0.437 119.905 120.400 -0.096 0.000 2.442 63 K HA -0.067 4.236 4.320 -0.028 0.000 0.198 63 K C 0.891 177.441 176.600 -0.083 0.000 1.042 63 K CA 1.289 57.533 56.287 -0.072 0.000 0.958 63 K CB 0.109 32.577 32.500 -0.053 0.000 0.766 63 K HN 0.009 nan 8.250 nan 0.000 0.474 64 N N 0.493 119.118 118.700 -0.126 0.000 2.205 64 N HA 0.078 4.802 4.740 -0.028 0.000 0.201 64 N C -0.559 174.852 175.510 -0.165 0.000 1.128 64 N CA -0.039 52.934 53.050 -0.128 0.000 0.867 64 N CB 0.574 38.972 38.487 -0.148 0.000 0.996 64 N HN 0.123 nan 8.380 nan 0.000 0.503 65 R N 1.473 121.836 120.500 -0.229 0.000 2.312 65 R HA 0.350 4.673 4.340 -0.028 0.000 0.311 65 R C -2.209 174.037 176.300 -0.089 0.000 1.004 65 R CA -1.451 54.461 56.100 -0.315 0.000 0.902 65 R CB 0.778 30.678 30.300 -0.666 0.000 1.073 65 R HN 0.070 nan 8.270 nan 0.000 0.457 66 P HA 0.056 nan 4.420 nan 0.000 0.274 66 P C -0.239 177.088 177.300 0.045 0.000 1.246 66 P CA -0.380 62.782 63.100 0.104 0.000 0.795 66 P CB 0.712 32.458 31.700 0.075 0.000 1.006 67 L N 1.343 122.611 121.223 0.075 0.000 2.615 67 L HA 0.006 4.329 4.340 -0.028 0.000 0.271 67 L C 1.299 178.217 176.870 0.080 0.000 1.183 67 L CA 0.375 55.250 54.840 0.059 0.000 0.933 67 L CB -0.534 41.579 42.059 0.090 0.000 1.199 67 L HN 0.301 nan 8.230 nan 0.000 0.487 68 K N 2.501 122.927 120.400 0.043 0.000 2.382 68 K HA 0.182 4.485 4.320 -0.028 0.000 0.275 68 K C 1.122 177.740 176.600 0.030 0.000 1.009 68 K CA 0.615 56.929 56.287 0.046 0.000 0.970 68 K CB 0.565 33.078 32.500 0.022 0.000 0.934 68 K HN 0.857 nan 8.250 nan 0.000 0.479 69 G N 2.086 110.907 108.800 0.035 0.000 2.162 69 G HA2 -0.312 3.631 3.960 -0.028 0.000 0.260 69 G HA3 -0.312 3.631 3.960 -0.028 0.000 0.260 69 G C -0.123 174.780 174.900 0.005 0.000 0.976 69 G CA 0.278 45.383 45.100 0.008 0.000 0.655 69 G HN 0.574 nan 8.290 nan 0.000 0.533 70 R N -0.991 119.533 120.500 0.040 0.000 2.744 70 R HA 0.658 4.982 4.340 -0.028 0.000 0.279 70 R C 0.001 176.366 176.300 0.109 0.000 0.977 70 R CA -1.017 55.114 56.100 0.050 0.000 0.906 70 R CB 1.501 31.821 30.300 0.033 0.000 1.197 70 R HN 0.174 nan 8.270 nan 0.000 0.463 71 I N 2.054 122.678 120.570 0.091 0.000 2.396 71 I HA 0.121 4.275 4.170 -0.028 0.000 0.289 71 I C -0.055 176.242 176.117 0.300 0.000 1.056 71 I CA 0.085 61.471 61.300 0.142 0.000 1.365 71 I CB 0.557 38.611 38.000 0.090 0.000 1.407 71 I HN 0.351 nan 8.210 nan 0.000 0.509 72 N N 7.847 126.877 118.700 0.550 0.000 2.425 72 N HA 0.442 5.165 4.740 -0.028 0.000 0.268 72 N C -1.103 174.535 175.510 0.213 0.000 0.991 72 N CA -0.544 52.697 53.050 0.318 0.000 0.931 72 N CB 2.341 40.982 38.487 0.257 0.000 1.130 72 N HN 0.426 nan 8.380 nan 0.000 0.493 73 L N 3.309 124.614 121.223 0.137 0.000 2.356 73 L HA 0.501 4.824 4.340 -0.028 0.000 0.277 73 L C -1.074 175.782 176.870 -0.023 0.000 0.996 73 L CA -0.721 54.166 54.840 0.078 0.000 0.822 73 L CB 1.488 43.600 42.059 0.088 0.000 1.256 73 L HN 0.144 nan 8.230 nan 0.000 0.413 74 V N 5.771 125.608 119.914 -0.129 0.000 2.472 74 V HA 0.385 4.488 4.120 -0.028 0.000 0.290 74 V C 0.139 176.175 176.094 -0.096 0.000 1.037 74 V CA -0.591 61.610 62.300 -0.165 0.000 0.908 74 V CB 1.735 33.326 31.823 -0.386 0.000 0.985 74 V HN 0.603 nan 8.190 nan 0.000 0.454 75 L N 3.969 125.156 121.223 -0.060 0.000 2.292 75 L HA 0.681 5.005 4.340 -0.028 0.000 0.284 75 L C 0.177 177.027 176.870 -0.033 0.000 1.065 75 L CA 0.284 55.102 54.840 -0.038 0.000 0.806 75 L CB 1.474 43.519 42.059 -0.024 0.000 1.175 75 L HN 0.749 nan 8.230 nan 0.000 0.431 76 S N 2.212 117.897 115.700 -0.025 0.000 2.535 76 S HA 0.396 4.850 4.470 -0.028 0.000 0.272 76 S C 0.166 174.764 174.600 -0.003 0.000 1.149 76 S CA -0.756 57.440 58.200 -0.008 0.000 0.888 76 S CB 1.690 64.884 63.200 -0.011 0.000 1.110 76 S HN 0.705 nan 8.310 nan 0.000 0.463 77 R N 1.278 121.781 120.500 0.006 0.000 2.246 77 R HA 0.207 4.531 4.340 -0.028 0.000 0.199 77 R C 1.086 177.391 176.300 0.007 0.000 0.984 77 R CA 0.525 56.629 56.100 0.007 0.000 1.015 77 R CB 0.136 30.442 30.300 0.010 0.000 0.930 77 R HN 0.579 nan 8.270 nan 0.000 0.475 78 E N 0.324 120.530 120.200 0.011 0.000 2.290 78 E HA 0.102 4.436 4.350 -0.028 0.000 0.197 78 E C 0.541 177.147 176.600 0.009 0.000 0.948 78 E CA 0.160 56.567 56.400 0.012 0.000 0.895 78 E CB 0.337 30.049 29.700 0.019 0.000 0.865 78 E HN 0.193 nan 8.360 nan 0.000 0.486 79 L N 0.908 122.135 121.223 0.007 0.000 2.467 79 L HA 0.113 4.437 4.340 -0.028 0.000 0.270 79 L C 1.632 178.496 176.870 -0.009 0.000 1.205 79 L CA 0.516 55.355 54.840 -0.000 0.000 0.828 79 L CB 0.363 42.414 42.059 -0.014 0.000 1.101 79 L HN 0.015 nan 8.230 nan 0.000 0.479 80 K N 1.969 122.361 120.400 -0.012 0.000 2.367 80 K HA 0.155 4.458 4.320 -0.028 0.000 0.195 80 K C 0.396 176.982 176.600 -0.023 0.000 1.060 80 K CA 0.493 56.772 56.287 -0.013 0.000 1.022 80 K CB 0.158 32.653 32.500 -0.008 0.000 0.894 80 K HN 0.817 nan 8.250 nan 0.000 0.540 81 E N -0.080 120.098 120.200 -0.037 0.000 2.393 81 E HA 0.499 4.832 4.350 -0.028 0.000 0.273 81 E C -3.045 173.496 176.600 -0.098 0.000 0.918 81 E CA -2.436 53.929 56.400 -0.059 0.000 0.773 81 E CB 2.036 31.704 29.700 -0.053 0.000 1.275 81 E HN -0.102 nan 8.360 nan 0.000 0.451 82 P HA 0.155 nan 4.420 nan 0.000 0.268 82 P C -2.438 174.706 177.300 -0.261 0.000 1.208 82 P CA -0.781 62.171 63.100 -0.246 0.000 0.777 82 P CB -0.435 31.091 31.700 -0.291 0.000 0.875 83 P HA 0.038 nan 4.420 nan 0.000 0.269 83 P C -0.398 176.788 177.300 -0.190 0.000 1.217 83 P CA -0.083 62.850 63.100 -0.278 0.000 0.783 83 P CB 0.204 31.535 31.700 -0.614 0.000 0.898 84 Q N 1.109 120.933 119.800 0.041 0.000 2.247 84 Q HA 0.296 4.619 4.340 -0.028 0.000 0.288 84 Q C 1.293 177.379 176.000 0.142 0.000 1.079 84 Q CA 1.921 57.764 55.803 0.067 0.000 0.932 84 Q CB -0.942 27.861 28.738 0.109 0.000 1.133 84 Q HN 0.772 nan 8.270 nan 0.000 0.377 85 G N 2.237 111.055 108.800 0.031 0.000 2.254 85 G HA2 -0.218 3.726 3.960 -0.028 0.000 0.225 85 G HA3 -0.218 3.726 3.960 -0.028 0.000 0.225 85 G C 0.225 175.057 174.900 -0.113 0.000 1.003 85 G CA -0.041 45.090 45.100 0.052 0.000 0.622 85 G HN 1.065 nan 8.290 nan 0.000 0.507 86 A N -0.459 122.151 122.820 -0.349 0.000 2.332 86 A HA 0.719 5.023 4.320 -0.028 0.000 0.258 86 A C 0.745 178.006 177.584 -0.539 0.000 1.087 86 A CA 0.939 52.575 52.037 -0.670 0.000 0.802 86 A CB 0.318 18.632 19.000 -1.143 0.000 1.042 86 A HN 0.568 nan 8.150 nan 0.000 0.489 87 H N -0.557 118.375 119.070 -0.231 0.000 2.516 87 H HA 0.334 4.873 4.556 -0.028 0.000 0.284 87 H C -0.776 174.110 175.328 -0.738 0.000 0.999 87 H CA 0.866 56.681 56.048 -0.387 0.000 1.303 87 H CB 0.318 29.967 29.762 -0.188 0.000 1.452 87 H HN 0.534 nan 8.280 nan 0.000 0.530 88 F N 0.023 119.956 119.950 -0.028 0.000 2.626 88 F HA 0.389 4.901 4.527 -0.025 0.000 0.311 88 F C -1.228 174.500 175.800 -0.121 0.000 1.088 88 F CA -1.250 56.718 58.000 -0.053 0.000 0.949 88 F CB 2.331 41.322 39.000 -0.015 0.000 1.322 88 F HN -0.194 nan 8.300 nan 0.000 0.461 89 L N 1.639 122.922 121.223 0.100 0.000 2.408 89 L HA 0.854 5.178 4.340 -0.028 0.000 0.268 89 L C -0.948 175.939 176.870 0.028 0.000 0.986 89 L CA -0.078 54.760 54.840 -0.003 0.000 0.820 89 L CB 1.999 44.025 42.059 -0.055 0.000 1.303 89 L HN 0.548 nan 8.230 nan 0.000 0.411 90 S N 2.313 118.013 115.700 0.000 0.000 2.549 90 S HA 0.561 5.014 4.470 -0.028 0.000 0.280 90 S C 0.547 175.142 174.600 -0.008 0.000 1.109 90 S CA -0.608 57.592 58.200 0.000 0.000 0.905 90 S CB 1.990 65.186 63.200 -0.006 0.000 1.081 90 S HN 0.604 nan 8.310 nan 0.000 0.477 91 R N 1.161 121.659 120.500 -0.003 0.000 2.240 91 R HA 0.316 4.639 4.340 -0.028 0.000 0.203 91 R C 0.717 177.017 176.300 -0.000 0.000 1.011 91 R CA 0.811 56.910 56.100 -0.002 0.000 1.007 91 R CB -0.912 29.389 30.300 0.002 0.000 0.911 91 R HN 0.961 nan 8.270 nan 0.000 0.468 92 S N -2.476 113.222 115.700 -0.002 0.000 2.611 92 S HA 0.327 4.781 4.470 -0.028 0.000 0.268 92 S C 0.266 174.861 174.600 -0.009 0.000 1.156 92 S CA -0.753 57.447 58.200 -0.000 0.000 0.817 92 S CB 0.817 64.023 63.200 0.010 0.000 1.122 92 S HN 0.003 nan 8.310 nan 0.000 0.466 93 L N 1.418 122.634 121.223 -0.012 0.000 2.027 93 L HA 0.096 4.420 4.340 -0.028 0.000 0.206 93 L C 2.069 178.915 176.870 -0.039 0.000 1.074 93 L CA 2.660 57.475 54.840 -0.042 0.000 0.745 93 L CB -1.036 40.985 42.059 -0.064 0.000 0.898 93 L HN 0.998 nan 8.230 nan 0.000 0.433 94 D N -0.802 119.607 120.400 0.015 0.000 2.133 94 D HA -0.235 4.388 4.640 -0.028 0.000 0.195 94 D C 1.706 178.017 176.300 0.017 0.000 0.997 94 D CA 1.545 55.577 54.000 0.053 0.000 0.840 94 D CB -0.024 40.824 40.800 0.081 0.000 0.947 94 D HN 0.404 nan 8.370 nan 0.000 0.452 95 D N -0.612 119.791 120.400 0.005 0.000 2.117 95 D HA -0.075 4.548 4.640 -0.028 0.000 0.197 95 D C 1.974 178.259 176.300 -0.026 0.000 0.987 95 D CA 1.323 55.319 54.000 -0.007 0.000 0.829 95 D CB -0.525 40.273 40.800 -0.003 0.000 0.961 95 D HN 0.301 nan 8.370 nan 0.000 0.460 96 A N 0.528 123.327 122.820 -0.035 0.000 1.902 96 A HA -0.135 4.168 4.320 -0.028 0.000 0.217 96 A C 2.347 179.886 177.584 -0.075 0.000 1.181 96 A CA 1.017 53.020 52.037 -0.058 0.000 0.623 96 A CB -0.754 18.214 19.000 -0.053 0.000 0.818 96 A HN 0.236 nan 8.150 nan 0.000 0.443 97 L N -0.958 120.228 121.223 -0.062 0.000 2.109 97 L HA -0.145 4.179 4.340 -0.028 0.000 0.207 97 L C 2.517 179.361 176.870 -0.045 0.000 1.086 97 L CA 1.364 56.170 54.840 -0.057 0.000 0.760 97 L CB -0.463 41.569 42.059 -0.044 0.000 0.910 97 L HN 0.339 nan 8.230 nan 0.000 0.437 98 K N 0.016 120.398 120.400 -0.031 0.000 2.097 98 K HA -0.179 4.125 4.320 -0.028 0.000 0.205 98 K C 2.062 178.630 176.600 -0.053 0.000 1.050 98 K CA 1.000 57.270 56.287 -0.028 0.000 0.938 98 K CB -0.234 32.259 32.500 -0.013 0.000 0.718 98 K HN 0.084 nan 8.250 nan 0.000 0.442 99 L N 1.663 122.840 121.223 -0.077 0.000 2.079 99 L HA -0.190 4.134 4.340 -0.028 0.000 0.210 99 L C 2.407 179.179 176.870 -0.164 0.000 1.081 99 L CA 2.120 56.887 54.840 -0.121 0.000 0.752 99 L CB -0.987 40.974 42.059 -0.163 0.000 0.896 99 L HN 0.315 nan 8.230 nan 0.000 0.433 100 T N -4.038 110.425 114.554 -0.152 0.000 2.929 100 T HA -0.154 4.179 4.350 -0.028 0.000 0.271 100 T C 1.456 176.098 174.700 -0.096 0.000 1.085 100 T CA 1.389 63.401 62.100 -0.146 0.000 1.125 100 T CB -0.467 68.335 68.868 -0.111 0.000 0.874 100 T HN 0.557 nan 8.240 nan 0.000 0.494 101 E N 0.520 120.678 120.200 -0.070 0.000 2.478 101 E HA 0.082 4.416 4.350 -0.028 0.000 0.194 101 E C 0.534 177.109 176.600 -0.040 0.000 1.045 101 E CA -0.045 56.328 56.400 -0.045 0.000 0.868 101 E CB 0.182 29.865 29.700 -0.029 0.000 0.885 101 E HN 0.551 nan 8.360 nan 0.000 0.505 102 Q N 0.271 120.040 119.800 -0.052 0.000 2.318 102 Q HA 0.109 4.433 4.340 -0.028 0.000 0.222 102 Q C -1.648 174.334 176.000 -0.030 0.000 1.003 102 Q CA -1.878 53.903 55.803 -0.036 0.000 0.936 102 Q CB -0.116 28.601 28.738 -0.035 0.000 1.204 102 Q HN -0.127 nan 8.270 nan 0.000 0.524 103 P HA -0.207 nan 4.420 nan 0.000 0.214 103 P C 1.069 178.369 177.300 0.001 0.000 1.163 103 P CA 1.556 64.654 63.100 -0.003 0.000 0.889 103 P CB 0.250 31.954 31.700 0.006 0.000 0.790 104 E N -0.523 119.687 120.200 0.016 0.000 2.097 104 E HA -0.177 4.156 4.350 -0.028 0.000 0.196 104 E C 1.665 178.276 176.600 0.017 0.000 1.000 104 E CA 1.122 57.550 56.400 0.047 0.000 0.804 104 E CB -0.450 29.324 29.700 0.123 0.000 0.740 104 E HN 0.166 nan 8.360 nan 0.000 0.454 105 L N -0.410 120.781 121.223 -0.053 0.000 2.585 105 L HA 0.209 4.532 4.340 -0.028 0.000 0.226 105 L C 2.294 179.126 176.870 -0.064 0.000 1.113 105 L CA 0.223 55.007 54.840 -0.095 0.000 0.876 105 L CB -0.043 41.878 42.059 -0.230 0.000 1.072 105 L HN 0.172 nan 8.230 nan 0.000 0.468 106 A N 1.222 124.015 122.820 -0.045 0.000 1.881 106 A HA -0.292 4.011 4.320 -0.028 0.000 0.219 106 A C 1.635 179.203 177.584 -0.026 0.000 1.215 106 A CA 2.329 54.346 52.037 -0.033 0.000 0.648 106 A CB -0.765 18.222 19.000 -0.021 0.000 0.832 106 A HN 0.574 nan 8.150 nan 0.000 0.455 107 N N -1.139 117.550 118.700 -0.018 0.000 2.327 107 N HA 0.090 4.814 4.740 -0.028 0.000 0.231 107 N C 0.447 175.949 175.510 -0.013 0.000 1.130 107 N CA -0.167 52.875 53.050 -0.013 0.000 0.845 107 N CB 0.304 38.787 38.487 -0.007 0.000 1.073 107 N HN 0.258 nan 8.380 nan 0.000 0.496 108 K N -0.238 120.150 120.400 -0.020 0.000 2.474 108 K HA 0.209 4.512 4.320 -0.028 0.000 0.202 108 K C -0.010 176.578 176.600 -0.019 0.000 1.248 108 K CA 0.292 56.568 56.287 -0.018 0.000 0.946 108 K CB 1.074 33.564 32.500 -0.017 0.000 1.102 108 K HN -0.116 nan 8.250 nan 0.000 0.541 109 V N 2.815 122.712 119.914 -0.027 0.000 2.427 109 V HA 0.123 4.227 4.120 -0.028 0.000 0.286 109 V C 0.659 176.748 176.094 -0.008 0.000 1.034 109 V CA -0.404 61.883 62.300 -0.021 0.000 0.893 109 V CB 1.848 33.645 31.823 -0.043 0.000 0.982 109 V HN 0.106 nan 8.190 nan 0.000 0.452 110 D N 3.742 124.148 120.400 0.010 0.000 2.373 110 D HA 0.221 4.845 4.640 -0.028 0.000 0.265 110 D C 0.633 176.943 176.300 0.017 0.000 1.316 110 D CA 0.612 54.622 54.000 0.018 0.000 1.005 110 D CB 0.228 41.046 40.800 0.031 0.000 0.936 110 D HN 0.445 nan 8.370 nan 0.000 0.299 111 M N 0.518 120.145 119.600 0.045 0.000 2.342 111 M HA 0.386 4.849 4.480 -0.028 0.000 0.332 111 M C -0.659 175.636 176.300 -0.009 0.000 1.166 111 M CA -0.831 54.466 55.300 -0.004 0.000 1.086 111 M CB 2.497 35.125 32.600 0.047 0.000 1.541 111 M HN -0.160 nan 8.290 nan 0.000 0.462 112 V N 1.432 121.259 119.914 -0.146 0.000 2.417 112 V HA 0.353 4.457 4.120 -0.028 0.000 0.291 112 V C -1.424 174.520 176.094 -0.251 0.000 1.024 112 V CA -0.496 61.746 62.300 -0.097 0.000 0.861 112 V CB 1.050 32.822 31.823 -0.084 0.000 0.985 112 V HN 0.774 nan 8.190 nan 0.000 0.436 113 W N 4.881 126.173 121.300 -0.014 0.000 2.471 113 W HA 0.675 5.324 4.660 -0.018 0.000 0.318 113 W C -0.553 175.990 176.519 0.039 0.000 1.034 113 W CA -0.533 56.812 57.345 -0.001 0.000 1.224 113 W CB 1.562 30.977 29.460 -0.075 0.000 1.335 113 W HN 0.330 nan 8.180 nan 0.000 0.452 114 I N 4.420 125.152 120.570 0.270 0.000 2.352 114 I HA 0.085 4.239 4.170 -0.028 0.000 0.290 114 I C 0.897 177.203 176.117 0.316 0.000 1.036 114 I CA -0.196 61.231 61.300 0.212 0.000 1.336 114 I CB 1.061 39.151 38.000 0.151 0.000 1.407 114 I HN 0.406 nan 8.210 nan 0.000 0.497 115 V N 3.614 123.646 119.914 0.198 0.000 3.085 115 V HA 0.839 4.942 4.120 -0.028 0.000 0.345 115 V C 0.467 176.573 176.094 0.019 0.000 1.397 115 V CA 0.274 62.740 62.300 0.276 0.000 1.165 115 V CB -0.603 31.455 31.823 0.392 0.000 1.153 115 V HN 1.046 nan 8.190 nan 0.000 0.495 116 G N -0.759 107.762 108.800 -0.466 0.000 2.479 116 G HA2 0.379 4.322 3.960 -0.028 0.000 0.686 116 G HA3 0.379 4.322 3.960 -0.028 0.000 0.686 116 G C 0.003 174.707 174.900 -0.328 0.000 1.295 116 G CA -0.156 44.503 45.100 -0.734 0.000 0.922 116 G HN 1.197 nan 8.290 nan 0.000 0.582 117 G N -1.318 107.359 108.800 -0.204 0.000 2.695 117 G HA2 0.588 4.531 3.960 -0.028 0.000 0.213 117 G HA3 0.588 4.531 3.960 -0.028 0.000 0.213 117 G C 1.580 176.451 174.900 -0.047 0.000 1.406 117 G CA 1.167 46.202 45.100 -0.108 0.000 1.049 117 G HN 1.810 nan 8.290 nan 0.000 0.573 118 S N -1.024 114.771 115.700 0.159 0.000 2.374 118 S HA -0.197 4.257 4.470 -0.028 0.000 0.227 118 S C 2.530 177.202 174.600 0.120 0.000 1.037 118 S CA 2.460 60.799 58.200 0.230 0.000 1.024 118 S CB -0.510 62.800 63.200 0.184 0.000 0.861 118 S HN 0.559 nan 8.310 nan 0.000 0.456 119 S N -0.354 115.380 115.700 0.056 0.000 2.406 119 S HA -0.012 4.441 4.470 -0.028 0.000 0.228 119 S C 1.754 176.362 174.600 0.013 0.000 1.020 119 S CA 1.170 59.390 58.200 0.032 0.000 0.965 119 S CB -0.304 62.911 63.200 0.026 0.000 0.798 119 S HN 0.401 nan 8.310 nan 0.000 0.488 120 V N 0.903 120.796 119.914 -0.035 0.000 2.379 120 V HA -0.076 4.028 4.120 -0.028 0.000 0.245 120 V C 2.102 178.186 176.094 -0.017 0.000 1.044 120 V CA 1.564 63.823 62.300 -0.068 0.000 1.036 120 V CB -1.037 30.695 31.823 -0.152 0.000 0.664 120 V HN 0.487 nan 8.190 nan 0.000 0.453 121 Y N 0.966 121.297 120.300 0.053 0.000 2.128 121 Y HA -0.237 4.294 4.550 -0.030 0.000 0.284 121 Y C 2.568 178.433 175.900 -0.057 0.000 1.154 121 Y CA 1.787 59.906 58.100 0.032 0.000 1.149 121 Y CB -0.682 37.797 38.460 0.032 0.000 0.976 121 Y HN 0.181 nan 8.280 nan 0.000 0.505 122 K N 0.550 120.994 120.400 0.075 0.000 2.063 122 K HA -0.283 4.020 4.320 -0.028 0.000 0.208 122 K C 2.156 178.780 176.600 0.040 0.000 1.048 122 K CA 1.959 58.247 56.287 0.002 0.000 0.928 122 K CB -0.192 32.303 32.500 -0.008 0.000 0.713 122 K HN 0.436 nan 8.250 nan 0.000 0.442 123 E N -0.226 120.005 120.200 0.052 0.000 2.072 123 E HA -0.168 4.166 4.350 -0.028 0.000 0.191 123 E C 1.753 178.410 176.600 0.094 0.000 0.985 123 E CA 1.067 57.505 56.400 0.064 0.000 0.801 123 E CB -0.145 29.581 29.700 0.045 0.000 0.750 123 E HN 0.419 nan 8.360 nan 0.000 0.452 124 A N 0.700 123.575 122.820 0.091 0.000 1.933 124 A HA -0.146 4.157 4.320 -0.028 0.000 0.218 124 A C 2.152 179.834 177.584 0.164 0.000 1.175 124 A CA 1.590 53.689 52.037 0.103 0.000 0.628 124 A CB -0.484 18.581 19.000 0.108 0.000 0.814 124 A HN 0.334 nan 8.150 nan 0.000 0.444 125 M N -0.080 119.613 119.600 0.155 0.000 2.460 125 M HA -0.043 4.420 4.480 -0.028 0.000 0.263 125 M C 0.813 177.255 176.300 0.237 0.000 1.071 125 M CA 0.730 56.153 55.300 0.205 0.000 1.096 125 M CB -0.140 32.502 32.600 0.070 0.000 1.408 125 M HN 0.305 nan 8.290 nan 0.000 0.463 126 N N -0.939 117.855 118.700 0.158 0.000 2.280 126 N HA 0.014 4.738 4.740 -0.028 0.000 0.192 126 N C -0.074 175.503 175.510 0.111 0.000 1.109 126 N CA 0.143 53.261 53.050 0.114 0.000 0.855 126 N CB -0.148 38.384 38.487 0.076 0.000 0.974 126 N HN 0.346 nan 8.380 nan 0.000 0.482 127 H N 2.563 121.662 119.070 0.049 0.000 2.815 127 H HA 0.126 4.677 4.556 -0.009 0.000 0.350 127 H C -2.037 173.300 175.328 0.015 0.000 1.080 127 H CA -0.874 55.192 56.048 0.030 0.000 1.433 127 H CB 0.664 30.446 29.762 0.034 0.000 1.432 127 H HN 0.040 nan 8.280 nan 0.000 0.592 128 P HA 0.249 nan 4.420 nan 0.000 0.272 128 P C 0.309 177.551 177.300 -0.097 0.000 1.223 128 P CA 0.622 63.602 63.100 -0.200 0.000 0.784 128 P CB 0.949 32.509 31.700 -0.232 0.000 0.923 129 G N 0.346 109.124 108.800 -0.037 0.000 2.548 129 G HA2 -0.156 3.787 3.960 -0.028 0.000 0.208 129 G HA3 -0.156 3.787 3.960 -0.028 0.000 0.208 129 G C -0.873 174.061 174.900 0.056 0.000 1.308 129 G CA -0.535 44.580 45.100 0.025 0.000 0.924 129 G HN 0.927 nan 8.290 nan 0.000 0.540 130 H N -0.087 118.994 119.070 0.017 0.000 2.683 130 H HA 0.645 5.177 4.556 -0.039 0.000 0.339 130 H C -0.630 174.729 175.328 0.052 0.000 1.081 130 H CA 0.522 56.583 56.048 0.021 0.000 1.432 130 H CB 0.841 30.615 29.762 0.021 0.000 1.462 130 H HN 0.546 nan 8.280 nan 0.000 0.557 131 L N 4.947 125.793 121.223 -0.628 0.000 2.513 131 L HA 0.324 4.648 4.340 -0.028 0.000 0.261 131 L C -1.115 175.570 176.870 -0.308 0.000 0.945 131 L CA -0.519 54.135 54.840 -0.309 0.000 0.848 131 L CB 2.084 44.157 42.059 0.024 0.000 1.334 131 L HN 0.606 nan 8.230 nan 0.000 0.407 132 K N 4.463 124.753 120.400 -0.184 0.000 2.259 132 K HA 0.708 5.012 4.320 -0.028 0.000 0.252 132 K C -1.505 175.097 176.600 0.003 0.000 0.936 132 K CA -0.718 55.501 56.287 -0.114 0.000 0.810 132 K CB 2.264 34.660 32.500 -0.175 0.000 1.143 132 K HN 0.407 nan 8.250 nan 0.000 0.427 133 L N 3.348 124.547 121.223 -0.039 0.000 2.319 133 L HA 0.458 4.782 4.340 -0.028 0.000 0.281 133 L C -0.895 175.972 176.870 -0.004 0.000 1.005 133 L CA -0.749 54.122 54.840 0.051 0.000 0.828 133 L CB 0.524 42.549 42.059 -0.056 0.000 1.227 133 L HN 0.446 nan 8.230 nan 0.000 0.415 134 F N 3.267 123.327 119.950 0.184 0.000 2.335 134 F HA 0.386 4.896 4.527 -0.028 0.000 0.365 134 F C 0.117 176.049 175.800 0.220 0.000 1.122 134 F CA -0.604 57.545 58.000 0.249 0.000 1.151 134 F CB 1.317 40.530 39.000 0.356 0.000 1.282 134 F HN 0.074 nan 8.300 nan 0.000 0.513 135 V N 2.716 122.799 119.914 0.282 0.000 2.357 135 V HA 0.327 4.430 4.120 -0.028 0.000 0.284 135 V C 0.029 176.230 176.094 0.180 0.000 1.018 135 V CA -0.716 61.657 62.300 0.122 0.000 0.841 135 V CB 1.614 33.462 31.823 0.040 0.000 0.991 135 V HN 0.622 nan 8.190 nan 0.000 0.437 136 T N 5.940 120.580 114.554 0.143 0.000 2.728 136 T HA 0.334 4.668 4.350 -0.028 0.000 0.296 136 T C 0.256 174.912 174.700 -0.073 0.000 0.940 136 T CA -0.551 61.593 62.100 0.073 0.000 1.013 136 T CB 0.247 69.148 68.868 0.055 0.000 0.912 136 T HN 0.387 nan 8.240 nan 0.000 0.484 137 R N 3.595 124.055 120.500 -0.067 0.000 2.248 137 R HA 0.247 4.570 4.340 -0.028 0.000 0.337 137 R C -0.078 176.140 176.300 -0.136 0.000 1.106 137 R CA -0.563 55.484 56.100 -0.088 0.000 0.959 137 R CB 0.183 30.463 30.300 -0.033 0.000 1.075 137 R HN 0.532 nan 8.270 nan 0.000 0.480 138 I N 4.992 125.413 120.570 -0.249 0.000 2.436 138 I HA 0.046 4.200 4.170 -0.028 0.000 0.289 138 I C 1.197 177.243 176.117 -0.117 0.000 1.083 138 I CA 0.006 61.128 61.300 -0.297 0.000 1.372 138 I CB 0.389 37.967 38.000 -0.703 0.000 1.408 138 I HN 0.419 nan 8.210 nan 0.000 0.516 139 M N 7.019 126.581 119.600 -0.063 0.000 3.533 139 M HA 0.207 4.671 4.480 -0.028 0.000 0.217 139 M C -0.131 176.146 176.300 -0.039 0.000 1.269 139 M CA 0.243 55.517 55.300 -0.044 0.000 1.435 139 M CB -0.306 32.262 32.600 -0.054 0.000 1.105 139 M HN 0.531 nan 8.290 nan 0.000 0.555 140 Q N -1.088 118.694 119.800 -0.030 0.000 2.534 140 Q HA 0.417 4.740 4.340 -0.028 0.000 0.290 140 Q C -0.935 175.000 176.000 -0.107 0.000 0.991 140 Q CA -0.751 54.981 55.803 -0.117 0.000 0.783 140 Q CB 1.594 30.172 28.738 -0.267 0.000 1.470 140 Q HN 0.414 nan 8.270 nan 0.000 0.406 141 D N 0.936 121.222 120.400 -0.190 0.000 2.256 141 D HA 0.600 5.224 4.640 -0.028 0.000 0.250 141 D C -1.153 174.972 176.300 -0.291 0.000 1.093 141 D CA 0.216 54.157 54.000 -0.098 0.000 0.882 141 D CB 0.556 41.322 40.800 -0.056 0.000 1.185 141 D HN 0.238 nan 8.370 nan 0.000 0.437 142 F N -0.258 119.773 119.950 0.134 0.000 2.569 142 F HA 0.381 4.891 4.527 -0.028 0.000 0.312 142 F C 0.426 176.292 175.800 0.110 0.000 1.109 142 F CA -0.980 57.107 58.000 0.145 0.000 0.919 142 F CB 2.680 41.831 39.000 0.252 0.000 1.211 142 F HN 0.382 nan 8.300 nan 0.000 0.446 143 E N 1.593 121.949 120.200 0.260 0.000 2.493 143 E HA 0.364 4.697 4.350 -0.028 0.000 0.255 143 E C -0.700 175.962 176.600 0.105 0.000 0.999 143 E CA 0.112 56.610 56.400 0.163 0.000 0.934 143 E CB 0.424 30.196 29.700 0.120 0.000 0.940 143 E HN 0.622 nan 8.360 nan 0.000 0.473 144 S N 2.377 118.105 115.700 0.047 0.000 2.595 144 S HA 0.424 4.878 4.470 -0.028 0.000 0.281 144 S C -0.480 174.019 174.600 -0.168 0.000 1.117 144 S CA -0.418 57.683 58.200 -0.164 0.000 0.873 144 S CB 1.645 64.598 63.200 -0.412 0.000 1.108 144 S HN 0.806 nan 8.310 nan 0.000 0.477 145 D N -0.843 119.420 120.400 -0.227 0.000 2.500 145 D HA 0.189 4.813 4.640 -0.028 0.000 0.217 145 D C -0.274 175.987 176.300 -0.065 0.000 1.159 145 D CA -0.003 53.971 54.000 -0.044 0.000 0.828 145 D CB 0.346 41.153 40.800 0.013 0.000 1.039 145 D HN 0.352 nan 8.370 nan 0.000 0.512 146 T N 0.046 114.384 114.554 -0.361 0.000 2.971 146 T HA 0.569 4.903 4.350 -0.028 0.000 0.304 146 T C -1.233 173.222 174.700 -0.409 0.000 1.038 146 T CA -0.521 61.484 62.100 -0.158 0.000 1.007 146 T CB 1.326 70.159 68.868 -0.059 0.000 1.055 146 T HN -0.079 nan 8.240 nan 0.000 0.451 147 F N 1.208 121.235 119.950 0.128 0.000 2.577 147 F HA 0.671 5.181 4.527 -0.029 0.000 0.318 147 F C -0.415 175.506 175.800 0.203 0.000 1.065 147 F CA -1.462 56.634 58.000 0.160 0.000 0.929 147 F CB 1.333 40.402 39.000 0.114 0.000 1.237 147 F HN 0.519 nan 8.300 nan 0.000 0.468 148 F N 5.138 125.227 119.950 0.232 0.000 2.410 148 F HA 0.504 5.014 4.527 -0.028 0.000 0.348 148 F C -2.060 173.799 175.800 0.098 0.000 1.106 148 F CA -2.608 55.459 58.000 0.111 0.000 1.163 148 F CB 0.543 39.542 39.000 -0.002 0.000 1.129 148 F HN 0.167 nan 8.300 nan 0.000 0.516 149 P HA 0.171 nan 4.420 nan 0.000 0.272 149 P C -0.892 176.210 177.300 -0.330 0.000 1.223 149 P CA -0.117 62.779 63.100 -0.339 0.000 0.784 149 P CB 0.133 31.628 31.700 -0.341 0.000 0.923 150 E N 2.435 122.553 120.200 -0.136 0.000 2.414 150 E HA 0.121 4.455 4.350 -0.028 0.000 0.263 150 E C 0.153 176.689 176.600 -0.106 0.000 1.000 150 E CA -0.272 56.087 56.400 -0.068 0.000 0.914 150 E CB -0.465 29.216 29.700 -0.031 0.000 0.948 150 E HN 0.462 nan 8.360 nan 0.000 0.444 151 I N 2.669 123.184 120.570 -0.091 0.000 2.379 151 I HA 0.075 4.228 4.170 -0.028 0.000 0.290 151 I C 0.229 176.331 176.117 -0.026 0.000 1.063 151 I CA -0.396 60.812 61.300 -0.153 0.000 1.351 151 I CB 1.282 39.071 38.000 -0.352 0.000 1.410 151 I HN 0.551 nan 8.210 nan 0.000 0.505 152 D N 7.339 127.785 120.400 0.076 0.000 2.352 152 D HA 0.112 4.735 4.640 -0.028 0.000 0.245 152 D C 0.846 177.251 176.300 0.174 0.000 1.224 152 D CA 0.045 54.117 54.000 0.119 0.000 0.879 152 D CB 0.913 41.789 40.800 0.127 0.000 1.057 152 D HN 0.437 nan 8.370 nan 0.000 0.491 153 L N 2.978 124.273 121.223 0.120 0.000 2.551 153 L HA -0.008 4.316 4.340 -0.028 0.000 0.228 153 L C 2.078 179.006 176.870 0.097 0.000 1.153 153 L CA 0.321 55.242 54.840 0.136 0.000 0.851 153 L CB -0.049 42.080 42.059 0.116 0.000 0.959 153 L HN 0.385 nan 8.230 nan 0.000 0.451 154 E N 0.850 121.091 120.200 0.068 0.000 2.204 154 E HA -0.168 4.165 4.350 -0.028 0.000 0.194 154 E C 1.756 178.361 176.600 0.008 0.000 0.989 154 E CA 1.103 57.524 56.400 0.035 0.000 0.824 154 E CB 0.234 29.948 29.700 0.023 0.000 0.756 154 E HN 0.575 nan 8.360 nan 0.000 0.477 155 K N -1.084 119.317 120.400 0.001 0.000 2.306 155 K HA 0.079 4.382 4.320 -0.028 0.000 0.200 155 K C 0.254 176.707 176.600 -0.245 0.000 1.083 155 K CA 0.182 56.381 56.287 -0.148 0.000 0.959 155 K CB 0.402 32.767 32.500 -0.226 0.000 0.994 155 K HN -0.045 nan 8.250 nan 0.000 0.492 156 Y N 1.798 122.128 120.300 0.050 0.000 2.342 156 Y HA 0.290 4.838 4.550 -0.004 0.000 0.334 156 Y C -0.102 175.886 175.900 0.147 0.000 1.067 156 Y CA -0.652 57.504 58.100 0.094 0.000 1.128 156 Y CB 1.385 39.897 38.460 0.087 0.000 1.200 156 Y HN -0.220 nan 8.280 nan 0.000 0.464 157 K N 3.141 123.715 120.400 0.289 0.000 2.244 157 K HA 0.444 4.747 4.320 -0.028 0.000 0.260 157 K C -1.438 175.252 176.600 0.151 0.000 0.951 157 K CA -1.000 55.400 56.287 0.188 0.000 0.826 157 K CB 0.982 33.541 32.500 0.098 0.000 1.108 157 K HN 0.601 nan 8.250 nan 0.000 0.433 158 L N 6.052 127.284 121.223 0.015 0.000 2.361 158 L HA 0.240 4.564 4.340 -0.028 0.000 0.278 158 L C -0.975 175.783 176.870 -0.186 0.000 1.113 158 L CA 0.214 54.839 54.840 -0.357 0.000 0.849 158 L CB 0.279 42.117 42.059 -0.368 0.000 1.155 158 L HN 0.586 nan 8.230 nan 0.000 0.452 159 L N 8.022 129.126 121.223 -0.197 0.000 2.371 159 L HA 0.321 4.645 4.340 -0.028 0.000 0.272 159 L C -0.942 175.900 176.870 -0.046 0.000 1.124 159 L CA -1.430 53.375 54.840 -0.060 0.000 0.816 159 L CB 0.650 42.709 42.059 0.001 0.000 1.129 159 L HN 0.587 nan 8.230 nan 0.000 0.448 160 P HA -0.096 nan 4.420 nan 0.000 0.219 160 P C -0.201 177.115 177.300 0.026 0.000 1.150 160 P CA 1.110 64.211 63.100 0.003 0.000 0.814 160 P CB 0.342 32.050 31.700 0.012 0.000 0.787 161 E N -2.776 117.462 120.200 0.064 0.000 2.429 161 E HA 0.457 4.790 4.350 -0.028 0.000 0.280 161 E C -1.839 174.880 176.600 0.197 0.000 1.068 161 E CA -1.005 55.457 56.400 0.103 0.000 0.837 161 E CB 1.037 30.777 29.700 0.068 0.000 1.357 161 E HN -0.130 nan 8.360 nan 0.000 0.455 162 Y N 0.283 120.616 120.300 0.055 0.000 2.479 162 Y HA 0.389 4.922 4.550 -0.028 0.000 0.338 162 Y C -2.749 173.214 175.900 0.104 0.000 1.055 162 Y CA -1.931 56.218 58.100 0.082 0.000 1.023 162 Y CB 2.288 40.808 38.460 0.101 0.000 1.287 162 Y HN 0.441 nan 8.280 nan 0.000 0.447 163 P HA 0.257 nan 4.420 nan 0.000 0.268 163 P C 0.442 177.763 177.300 0.034 0.000 1.204 163 P CA 1.644 64.657 63.100 -0.145 0.000 0.768 163 P CB 0.681 32.238 31.700 -0.238 0.000 0.842 164 G N 1.166 110.011 108.800 0.075 0.000 2.179 164 G HA2 -0.186 3.758 3.960 -0.028 0.000 0.260 164 G HA3 -0.186 3.758 3.960 -0.028 0.000 0.260 164 G C -0.100 174.908 174.900 0.181 0.000 0.977 164 G CA -0.072 45.097 45.100 0.114 0.000 0.641 164 G HN 0.547 nan 8.290 nan 0.000 0.533 165 V N 1.929 121.979 119.914 0.227 0.000 2.409 165 V HA 0.552 4.655 4.120 -0.028 0.000 0.291 165 V C 0.879 177.084 176.094 0.184 0.000 1.020 165 V CA -0.937 61.510 62.300 0.246 0.000 0.848 165 V CB 1.694 33.743 31.823 0.377 0.000 0.990 165 V HN 0.337 nan 8.190 nan 0.000 0.430 166 L N 3.087 124.413 121.223 0.171 0.000 2.485 166 L HA 0.159 4.483 4.340 -0.028 0.000 0.275 166 L C 1.567 178.560 176.870 0.204 0.000 1.207 166 L CA 0.466 55.422 54.840 0.193 0.000 0.855 166 L CB 0.873 43.071 42.059 0.231 0.000 1.114 166 L HN 0.795 nan 8.230 nan 0.000 0.485 167 S N 0.274 116.044 115.700 0.117 0.000 2.470 167 S HA 0.012 4.466 4.470 -0.028 0.000 0.222 167 S C 0.632 175.249 174.600 0.027 0.000 1.024 167 S CA -0.156 58.090 58.200 0.078 0.000 0.931 167 S CB 0.136 63.367 63.200 0.052 0.000 0.791 167 S HN 0.675 nan 8.310 nan 0.000 0.513 168 D N 1.629 122.033 120.400 0.006 0.000 2.344 168 D HA 0.215 4.839 4.640 -0.028 0.000 0.244 168 D C -0.138 176.093 176.300 -0.115 0.000 1.134 168 D CA -0.147 53.825 54.000 -0.046 0.000 0.930 168 D CB 1.134 41.908 40.800 -0.044 0.000 1.175 168 D HN 0.021 nan 8.370 nan 0.000 0.437 169 V N 2.513 122.341 119.914 -0.144 0.000 2.599 169 V HA -0.053 4.051 4.120 -0.028 0.000 0.300 169 V C 0.696 176.600 176.094 -0.317 0.000 1.034 169 V CA 0.134 62.295 62.300 -0.232 0.000 1.115 169 V CB 0.442 32.159 31.823 -0.178 0.000 0.934 169 V HN 0.330 nan 8.190 nan 0.000 0.485 170 Q N 3.485 122.944 119.800 -0.567 0.000 2.204 170 Q HA 0.634 4.957 4.340 -0.028 0.000 0.254 170 Q C -0.389 175.190 176.000 -0.703 0.000 0.981 170 Q CA -0.509 54.850 55.803 -0.739 0.000 0.897 170 Q CB 2.381 30.295 28.738 -1.373 0.000 1.273 170 Q HN 0.848 nan 8.270 nan 0.000 0.464 171 E N 0.586 120.506 120.200 -0.466 0.000 2.304 171 E HA 0.348 4.681 4.350 -0.028 0.000 0.277 171 E C -1.509 175.038 176.600 -0.088 0.000 0.898 171 E CA -0.102 56.154 56.400 -0.241 0.000 0.764 171 E CB 1.472 31.084 29.700 -0.147 0.000 1.216 171 E HN 0.474 nan 8.360 nan 0.000 0.419 172 E N 3.112 123.334 120.200 0.036 0.000 2.308 172 E HA 0.262 4.595 4.350 -0.028 0.000 0.275 172 E C -1.013 175.612 176.600 0.041 0.000 0.890 172 E CA -0.904 55.531 56.400 0.058 0.000 0.754 172 E CB 1.856 31.624 29.700 0.113 0.000 1.207 172 E HN 0.493 nan 8.360 nan 0.000 0.426 173 K N 0.943 121.356 120.400 0.022 0.000 3.012 173 K HA -0.297 4.006 4.320 -0.028 0.000 0.259 173 K C 0.671 177.292 176.600 0.034 0.000 0.989 173 K CA 0.690 56.991 56.287 0.024 0.000 0.728 173 K CB -1.510 31.003 32.500 0.022 0.000 1.260 173 K HN 1.093 nan 8.250 nan 0.000 0.480 174 G N -0.234 108.579 108.800 0.021 0.000 2.189 174 G HA2 -0.314 3.629 3.960 -0.028 0.000 0.267 174 G HA3 -0.314 3.629 3.960 -0.028 0.000 0.267 174 G C 0.190 175.107 174.900 0.028 0.000 0.975 174 G CA 0.569 45.679 45.100 0.018 0.000 0.644 174 G HN 0.433 nan 8.290 nan 0.000 0.537 175 I N 0.896 121.496 120.570 0.049 0.000 2.339 175 I HA 0.334 4.488 4.170 -0.028 0.000 0.290 175 I C 0.503 176.649 176.117 0.048 0.000 0.994 175 I CA -0.679 60.664 61.300 0.072 0.000 1.191 175 I CB 1.401 39.470 38.000 0.114 0.000 1.343 175 I HN -0.067 nan 8.210 nan 0.000 0.458 176 K N 6.428 126.824 120.400 -0.006 0.000 2.174 176 K HA 0.515 4.819 4.320 -0.028 0.000 0.275 176 K C -1.198 175.375 176.600 -0.044 0.000 1.015 176 K CA -0.348 55.883 56.287 -0.093 0.000 0.933 176 K CB 1.212 33.648 32.500 -0.107 0.000 1.025 176 K HN 0.508 nan 8.250 nan 0.000 0.463 177 Y N -1.154 118.999 120.300 -0.246 0.000 2.656 177 Y HA 0.473 5.006 4.550 -0.028 0.000 0.334 177 Y C -1.553 174.112 175.900 -0.391 0.000 1.179 177 Y CA -1.496 56.409 58.100 -0.325 0.000 1.050 177 Y CB 1.151 39.364 38.460 -0.412 0.000 1.308 177 Y HN 0.493 nan 8.280 nan 0.000 0.456 178 K N 0.961 121.233 120.400 -0.213 0.000 2.469 178 K HA 0.677 4.981 4.320 -0.028 0.000 0.254 178 K C -2.130 174.327 176.600 -0.239 0.000 0.939 178 K CA -0.730 55.375 56.287 -0.304 0.000 0.812 178 K CB 2.221 34.623 32.500 -0.163 0.000 1.301 178 K HN 0.478 nan 8.250 nan 0.000 0.433 179 F N 1.447 121.384 119.950 -0.022 0.000 2.411 179 F HA 0.353 4.863 4.527 -0.028 0.000 0.350 179 F C 0.207 176.012 175.800 0.008 0.000 1.114 179 F CA -0.313 57.669 58.000 -0.030 0.000 1.135 179 F CB 1.360 40.280 39.000 -0.134 0.000 1.120 179 F HN 0.483 nan 8.300 nan 0.000 0.495 180 E N 1.693 122.021 120.200 0.213 0.000 2.256 180 E HA 0.699 5.032 4.350 -0.028 0.000 0.267 180 E C -1.429 175.168 176.600 -0.005 0.000 0.892 180 E CA -1.025 55.404 56.400 0.049 0.000 0.775 180 E CB 3.028 32.737 29.700 0.015 0.000 1.207 180 E HN 0.265 nan 8.360 nan 0.000 0.420 181 V N 2.716 122.500 119.914 -0.216 0.000 2.531 181 V HA 0.354 4.457 4.120 -0.028 0.000 0.301 181 V C -1.310 174.540 176.094 -0.406 0.000 1.034 181 V CA -0.831 61.227 62.300 -0.403 0.000 0.865 181 V CB 0.625 32.074 31.823 -0.624 0.000 0.995 181 V HN 0.574 nan 8.190 nan 0.000 0.424 182 Y N 2.151 122.314 120.300 -0.228 0.000 2.487 182 Y HA 0.722 5.254 4.550 -0.031 0.000 0.337 182 Y C 0.234 176.121 175.900 -0.022 0.000 1.076 182 Y CA -0.768 57.292 58.100 -0.066 0.000 1.115 182 Y CB 1.931 40.369 38.460 -0.037 0.000 1.235 182 Y HN 0.683 nan 8.280 nan 0.000 0.468 183 E N 2.185 122.545 120.200 0.267 0.000 2.331 183 E HA 0.476 4.810 4.350 -0.028 0.000 0.275 183 E C -1.753 174.909 176.600 0.104 0.000 0.895 183 E CA -1.016 55.478 56.400 0.156 0.000 0.753 183 E CB 1.673 31.428 29.700 0.092 0.000 1.216 183 E HN 0.655 nan 8.360 nan 0.000 0.434 184 K N 2.464 122.794 120.400 -0.116 0.000 2.395 184 K HA 0.528 4.832 4.320 -0.028 0.000 0.247 184 K C -0.506 176.020 176.600 -0.122 0.000 0.973 184 K CA -0.782 55.328 56.287 -0.295 0.000 0.828 184 K CB 1.649 33.667 32.500 -0.804 0.000 1.272 184 K HN 0.323 nan 8.250 nan 0.000 0.439 185 N N 0.410 119.074 118.700 -0.060 0.000 2.419 185 N HA 0.058 4.782 4.740 -0.028 0.000 0.216 185 N C -0.957 174.557 175.510 0.006 0.000 1.118 185 N CA 0.284 53.363 53.050 0.048 0.000 0.850 185 N CB -0.112 38.415 38.487 0.066 0.000 1.292 185 N HN 0.744 nan 8.380 nan 0.000 0.467 186 D N 0.000 120.373 120.400 -0.045 0.000 6.856 186 D HA 0.000 4.623 4.640 -0.028 0.000 0.175 186 D CA 0.000 53.975 54.000 -0.041 0.000 0.868 186 D CB 0.000 40.773 40.800 -0.044 0.000 0.688 186 D HN 0.000 nan 8.370 nan 0.000 0.683