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 1dr3_1_A DATA FIRST_RESID 1 DATA SEQUENCE VRSLNSIVAV CQNMGIGKDG NLPWPPLRNE YKYFQRMTST SHVEGKQNAV DATA SEQUENCE IMGKKTWFSI PEKNRPLKDR INIVLSRELK EAPKGAHYLS KSLDDALALL DATA SEQUENCE DSPELKSKVD MVWIVGGTAV YKAAMEKPIN HRLFVTRILH EFESDTFFPE DATA SEQUENCE IDYKDFKLLT EYPGVPADIQ EEDGIQYKFE VYQKSV 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 0.000 176.073 176.094 -0.034 0.000 1.182 1 V CA 0.000 62.278 62.300 -0.037 0.000 1.235 1 V CB 0.000 31.794 31.823 -0.048 0.000 1.184 2 R N 1.824 122.305 120.500 -0.033 0.000 2.073 2 R HA 0.483 4.617 4.340 -0.343 0.000 0.234 2 R C 1.217 177.498 176.300 -0.032 0.000 1.134 2 R CA 2.508 58.593 56.100 -0.026 0.000 0.952 2 R CB -1.056 29.233 30.300 -0.019 0.000 0.850 2 R HN 2.554 nan 8.270 nan 0.000 0.433 3 S N -2.634 113.035 115.700 -0.053 0.000 2.567 3 S HA 0.653 4.918 4.470 -0.343 0.000 0.270 3 S C -1.014 173.502 174.600 -0.140 0.000 1.152 3 S CA -0.918 57.239 58.200 -0.070 0.000 0.835 3 S CB 1.012 64.190 63.200 -0.037 0.000 1.115 3 S HN 0.299 nan 8.310 nan 0.000 0.459 4 L N 1.711 122.802 121.223 -0.219 0.000 2.334 4 L HA 0.658 4.792 4.340 -0.343 0.000 0.270 4 L C -0.367 176.305 176.870 -0.331 0.000 1.018 4 L CA -0.953 53.660 54.840 -0.379 0.000 0.811 4 L CB 1.504 43.145 42.059 -0.698 0.000 1.271 4 L HN 0.716 nan 8.230 nan 0.000 0.443 5 N N 0.588 119.084 118.700 -0.341 0.000 2.295 5 N HA 0.424 4.959 4.740 -0.343 0.000 0.293 5 N C -1.510 174.069 175.510 0.114 0.000 1.040 5 N CA -0.460 52.435 53.050 -0.258 0.000 0.840 5 N CB 2.411 40.157 38.487 -1.235 0.000 1.468 5 N HN 0.436 nan 8.380 nan 0.000 0.478 6 S N 1.258 117.271 115.700 0.523 0.000 2.536 6 S HA 0.625 4.890 4.470 -0.343 0.000 0.298 6 S C -0.539 174.541 174.600 0.800 0.000 1.083 6 S CA -0.642 57.983 58.200 0.710 0.000 0.995 6 S CB 1.789 65.444 63.200 0.758 0.000 1.058 6 S HN 0.531 nan 8.310 nan 0.000 0.488 7 I N 2.643 123.687 120.570 0.789 0.000 2.619 7 I HA 0.826 4.791 4.170 -0.343 0.000 0.292 7 I C -1.386 175.052 176.117 0.535 0.000 1.100 7 I CA -0.587 61.107 61.300 0.657 0.000 1.043 7 I CB 1.557 39.882 38.000 0.542 0.000 1.239 7 I HN 0.501 nan 8.210 nan 0.000 0.420 8 V N 6.091 126.206 119.914 0.335 0.000 3.204 8 V HA 0.879 4.794 4.120 -0.343 0.000 0.298 8 V C -1.500 174.674 176.094 0.134 0.000 1.328 8 V CA -0.181 62.231 62.300 0.187 0.000 1.035 8 V CB 2.248 33.938 31.823 -0.222 0.000 1.095 8 V HN 0.899 nan 8.190 nan 0.000 0.442 9 A N 3.581 126.497 122.820 0.159 0.000 2.318 9 A HA 0.917 5.032 4.320 -0.343 0.000 0.317 9 A C -0.797 176.906 177.584 0.199 0.000 1.159 9 A CA -0.015 52.106 52.037 0.140 0.000 0.799 9 A CB 1.502 20.668 19.000 0.277 0.000 1.194 9 A HN 2.007 nan 8.150 nan 0.000 0.479 10 V N 0.168 120.105 119.914 0.037 0.000 2.962 10 V HA 0.791 4.705 4.120 -0.343 0.000 0.313 10 V C 0.216 176.346 176.094 0.060 0.000 1.099 10 V CA -0.717 61.652 62.300 0.116 0.000 0.971 10 V CB 0.604 32.423 31.823 -0.006 0.000 1.028 10 V HN 1.550 nan 8.190 nan 0.000 0.430 11 C N 2.256 121.695 119.300 0.233 0.000 2.464 11 C HA 0.532 4.787 4.460 -0.343 0.000 0.398 11 C C 1.610 176.712 174.990 0.187 0.000 1.451 11 C CA -0.241 58.913 59.018 0.228 0.000 1.986 11 C CB 0.943 28.967 27.740 0.473 0.000 2.004 11 C HN 1.037 nan 8.230 nan 0.000 0.530 12 Q N 0.790 120.690 119.800 0.168 0.000 2.181 12 Q HA -0.187 3.947 4.340 -0.343 0.000 0.205 12 Q C 1.623 177.708 176.000 0.142 0.000 0.980 12 Q CA 2.421 58.293 55.803 0.115 0.000 0.862 12 Q CB -0.326 28.447 28.738 0.058 0.000 0.905 12 Q HN 0.953 nan 8.270 nan 0.000 0.429 13 N N -1.119 117.701 118.700 0.200 0.000 2.370 13 N HA 0.025 4.559 4.740 -0.343 0.000 0.198 13 N C -0.045 175.671 175.510 0.343 0.000 1.156 13 N CA 0.137 53.331 53.050 0.240 0.000 0.839 13 N CB 0.406 39.054 38.487 0.269 0.000 0.989 13 N HN -0.004 nan 8.380 nan 0.000 0.468 14 M N -1.694 118.087 119.600 0.303 0.000 2.899 14 M HA -0.128 4.147 4.480 -0.343 0.000 0.195 14 M C 0.423 176.980 176.300 0.428 0.000 0.603 14 M CA 0.690 56.198 55.300 0.347 0.000 0.712 14 M CB -2.478 30.323 32.600 0.335 0.000 2.569 14 M HN 0.410 nan 8.290 nan 0.000 0.406 15 G N 1.190 110.170 108.800 0.299 0.000 2.467 15 G HA2 0.560 4.314 3.960 -0.343 0.000 0.257 15 G HA3 0.560 4.314 3.960 -0.343 0.000 0.257 15 G C 1.000 175.910 174.900 0.016 0.000 1.227 15 G CA -0.057 44.958 45.100 -0.143 0.000 0.835 15 G HN 0.732 nan 8.290 nan 0.000 0.556 16 I N -0.655 119.846 120.570 -0.114 0.000 4.439 16 I HA 0.558 4.523 4.170 -0.343 0.000 0.331 16 I C 0.570 176.551 176.117 -0.226 0.000 1.345 16 I CA -0.181 61.102 61.300 -0.029 0.000 1.193 16 I CB 0.865 38.951 38.000 0.144 0.000 1.221 16 I HN 0.614 nan 8.210 nan 0.000 0.429 17 G N 1.457 110.079 108.800 -0.297 0.000 2.601 17 G HA2 0.569 4.324 3.960 -0.343 0.000 0.291 17 G HA3 0.569 4.324 3.960 -0.343 0.000 0.291 17 G C -2.048 172.682 174.900 -0.284 0.000 1.456 17 G CA -0.739 44.173 45.100 -0.314 0.000 0.804 17 G HN 0.224 nan 8.290 nan 0.000 0.499 18 K N 0.351 120.605 120.400 -0.244 0.000 2.561 18 K HA 0.488 4.602 4.320 -0.343 0.000 0.254 18 K C -0.716 175.803 176.600 -0.136 0.000 0.942 18 K CA -0.349 55.837 56.287 -0.169 0.000 0.818 18 K CB 1.314 33.724 32.500 -0.150 0.000 1.306 18 K HN 0.415 nan 8.250 nan 0.000 0.435 19 D N 3.590 123.936 120.400 -0.090 0.000 2.751 19 D HA -0.194 4.240 4.640 -0.343 0.000 0.233 19 D C 0.623 176.875 176.300 -0.081 0.000 1.149 19 D CA 2.161 56.118 54.000 -0.072 0.000 0.682 19 D CB -1.192 39.570 40.800 -0.064 0.000 1.068 19 D HN 1.196 nan 8.370 nan 0.000 0.429 20 G N -0.750 108.000 108.800 -0.084 0.000 2.148 20 G HA2 -0.364 3.390 3.960 -0.343 0.000 0.254 20 G HA3 -0.364 3.390 3.960 -0.343 0.000 0.254 20 G C 0.250 175.083 174.900 -0.111 0.000 0.981 20 G CA 0.645 45.700 45.100 -0.075 0.000 0.670 20 G HN 0.679 nan 8.290 nan 0.000 0.528 21 N N -1.407 117.196 118.700 -0.161 0.000 3.229 21 N HA 0.698 5.232 4.740 -0.343 0.000 0.315 21 N C 0.080 175.389 175.510 -0.336 0.000 1.520 21 N CA -0.886 52.030 53.050 -0.224 0.000 0.769 21 N CB 0.693 39.054 38.487 -0.210 0.000 1.766 21 N HN 0.082 nan 8.380 nan 0.000 0.618 22 L N 1.553 122.493 121.223 -0.471 0.000 2.417 22 L HA 0.327 4.461 4.340 -0.343 0.000 0.268 22 L C -1.350 175.003 176.870 -0.861 0.000 1.158 22 L CA -1.310 53.027 54.840 -0.838 0.000 0.819 22 L CB 0.713 42.141 42.059 -1.052 0.000 1.112 22 L HN 0.578 nan 8.230 nan 0.000 0.458 23 P HA -0.065 nan 4.420 nan 0.000 0.229 23 P C -0.869 176.050 177.300 -0.634 0.000 1.160 23 P CA 0.725 63.466 63.100 -0.598 0.000 0.777 23 P CB 0.112 31.615 31.700 -0.328 0.000 0.814 24 W N -1.051 119.864 121.300 -0.642 0.000 2.647 24 W HA 0.693 5.147 4.660 -0.343 0.000 0.353 24 W C -2.734 173.550 176.519 -0.392 0.000 1.080 24 W CA -2.992 53.839 57.345 -0.856 0.000 1.208 24 W CB -1.156 27.606 29.460 -1.162 0.000 1.396 24 W HN -0.347 nan 8.180 nan 0.000 0.573 25 P HA 0.196 nan 4.420 nan 0.000 0.273 25 P C -2.223 175.119 177.300 0.071 0.000 1.250 25 P CA -1.110 61.985 63.100 -0.008 0.000 0.793 25 P CB -0.337 31.380 31.700 0.027 0.000 1.011 26 P HA 0.076 nan 4.420 nan 0.000 0.264 26 P C -0.877 176.455 177.300 0.054 0.000 1.193 26 P CA 0.697 63.807 63.100 0.017 0.000 0.763 26 P CB 0.289 31.955 31.700 -0.057 0.000 0.810 27 L N 3.875 125.142 121.223 0.074 0.000 2.353 27 L HA 0.373 4.507 4.340 -0.343 0.000 0.270 27 L C 1.982 178.922 176.870 0.117 0.000 1.003 27 L CA -0.675 54.200 54.840 0.058 0.000 0.862 27 L CB 1.651 43.678 42.059 -0.053 0.000 1.221 27 L HN 0.402 nan 8.230 nan 0.000 0.430 28 R N 2.236 122.813 120.500 0.130 0.000 2.080 28 R HA -0.159 3.975 4.340 -0.343 0.000 0.236 28 R C 1.434 177.887 176.300 0.256 0.000 1.137 28 R CA 1.868 58.085 56.100 0.196 0.000 0.943 28 R CB 0.147 30.533 30.300 0.144 0.000 0.846 28 R HN 0.698 nan 8.270 nan 0.000 0.431 29 N N 0.507 119.338 118.700 0.218 0.000 2.188 29 N HA -0.170 4.364 4.740 -0.343 0.000 0.184 29 N C 1.665 177.353 175.510 0.297 0.000 1.018 29 N CA 0.833 54.033 53.050 0.250 0.000 0.858 29 N CB -0.218 38.423 38.487 0.256 0.000 0.989 29 N HN 0.327 nan 8.380 nan 0.000 0.426 30 E N 0.847 121.177 120.200 0.216 0.000 2.106 30 E HA -0.164 3.980 4.350 -0.343 0.000 0.192 30 E C 1.778 178.578 176.600 0.333 0.000 0.984 30 E CA 0.641 57.143 56.400 0.170 0.000 0.806 30 E CB -0.175 29.389 29.700 -0.227 0.000 0.750 30 E HN 0.418 nan 8.360 nan 0.000 0.458 31 Y N 1.619 122.020 120.300 0.168 0.000 2.145 31 Y HA -0.126 4.222 4.550 -0.337 0.000 0.286 31 Y C 2.125 178.168 175.900 0.238 0.000 1.145 31 Y CA 1.884 60.096 58.100 0.186 0.000 1.148 31 Y CB -0.186 38.338 38.460 0.107 0.000 0.981 31 Y HN -0.117 nan 8.280 nan 0.000 0.507 32 K N -0.931 119.457 120.400 -0.021 0.000 2.152 32 K HA -0.248 3.867 4.320 -0.343 0.000 0.206 32 K C 1.999 178.562 176.600 -0.060 0.000 1.048 32 K CA 1.657 57.853 56.287 -0.152 0.000 0.933 32 K CB -0.549 31.960 32.500 0.015 0.000 0.721 32 K HN 0.497 nan 8.250 nan 0.000 0.447 33 Y N 0.513 120.801 120.300 -0.020 0.000 2.200 33 Y HA -0.267 4.072 4.550 -0.352 0.000 0.290 33 Y C 1.985 177.805 175.900 -0.133 0.000 1.137 33 Y CA 1.503 59.569 58.100 -0.057 0.000 1.163 33 Y CB -0.368 38.118 38.460 0.043 0.000 0.988 33 Y HN 0.077 nan 8.280 nan 0.000 0.518 34 F N 0.908 120.769 119.950 -0.148 0.000 2.146 34 F HA -0.182 4.142 4.527 -0.337 0.000 0.298 34 F C 2.173 177.723 175.800 -0.417 0.000 1.096 34 F CA 1.804 59.639 58.000 -0.275 0.000 1.275 34 F CB -0.663 38.312 39.000 -0.041 0.000 1.008 34 F HN 0.045 nan 8.300 nan 0.000 0.480 35 Q N 0.802 120.276 119.800 -0.544 0.000 2.030 35 Q HA -0.247 3.888 4.340 -0.343 0.000 0.204 35 Q C 2.479 178.127 176.000 -0.587 0.000 0.986 35 Q CA 2.080 57.515 55.803 -0.613 0.000 0.843 35 Q CB -0.730 27.719 28.738 -0.480 0.000 0.904 35 Q HN 0.543 nan 8.270 nan 0.000 0.420 36 R N -0.033 120.180 120.500 -0.477 0.000 2.073 36 R HA -0.109 4.025 4.340 -0.343 0.000 0.234 36 R C 2.235 178.208 176.300 -0.546 0.000 1.134 36 R CA 1.514 57.366 56.100 -0.412 0.000 0.952 36 R CB -0.038 30.091 30.300 -0.285 0.000 0.850 36 R HN 0.149 nan 8.270 nan 0.000 0.433 37 M N 0.627 119.758 119.600 -0.781 0.000 2.175 37 M HA -0.090 4.184 4.480 -0.343 0.000 0.264 37 M C 2.378 177.938 176.300 -1.234 0.000 1.063 37 M CA 2.158 56.891 55.300 -0.945 0.000 1.119 37 M CB -1.023 30.834 32.600 -1.238 0.000 1.377 37 M HN 0.377 nan 8.290 nan 0.000 0.415 38 T N -2.604 111.112 114.554 -1.396 0.000 2.942 38 T HA 0.032 4.177 4.350 -0.343 0.000 0.265 38 T C 1.929 176.168 174.700 -0.769 0.000 1.062 38 T CA 1.423 62.625 62.100 -1.497 0.000 1.139 38 T CB -0.306 67.740 68.868 -1.368 0.000 0.883 38 T HN 0.220 nan 8.240 nan 0.000 0.468 39 S N 1.121 116.477 115.700 -0.573 0.000 2.446 39 S HA 0.087 4.351 4.470 -0.343 0.000 0.225 39 S C 0.904 175.353 174.600 -0.251 0.000 1.016 39 S CA 0.285 58.286 58.200 -0.331 0.000 0.943 39 S CB -0.211 62.816 63.200 -0.290 0.000 0.786 39 S HN 0.590 nan 8.310 nan 0.000 0.508 40 T N 2.821 117.204 114.554 -0.285 0.000 2.743 40 T HA 0.267 4.411 4.350 -0.343 0.000 0.290 40 T C -0.029 174.467 174.700 -0.340 0.000 0.908 40 T CA -0.024 61.920 62.100 -0.260 0.000 1.092 40 T CB 0.700 69.428 68.868 -0.232 0.000 0.882 40 T HN 0.126 nan 8.240 nan 0.000 0.531 41 S N 2.200 117.724 115.700 -0.292 0.000 2.616 41 S HA 0.264 4.529 4.470 -0.343 0.000 0.277 41 S C 0.207 174.563 174.600 -0.405 0.000 1.234 41 S CA -0.728 57.294 58.200 -0.297 0.000 1.028 41 S CB 0.380 63.506 63.200 -0.123 0.000 0.988 41 S HN 0.791 nan 8.310 nan 0.000 0.522 42 H N 1.418 120.502 119.070 0.022 0.000 2.488 42 H HA 0.520 4.900 4.556 -0.294 0.000 0.294 42 H C -0.897 174.436 175.328 0.007 0.000 1.088 42 H CA -0.241 55.815 56.048 0.014 0.000 1.086 42 H CB 0.353 30.127 29.762 0.020 0.000 1.569 42 H HN 0.162 nan 8.280 nan 0.000 0.548 43 V N 1.547 121.491 119.914 0.051 0.000 2.711 43 V HA 0.065 3.979 4.120 -0.343 0.000 0.304 43 V C -0.267 175.832 176.094 0.009 0.000 1.097 43 V CA -1.272 61.049 62.300 0.036 0.000 0.906 43 V CB 2.398 34.243 31.823 0.038 0.000 1.015 43 V HN 0.497 nan 8.190 nan 0.000 0.427 44 E N 3.362 123.568 120.200 0.009 0.000 2.360 44 E HA 0.472 4.617 4.350 -0.343 0.000 0.269 44 E C 0.953 177.551 176.600 -0.003 0.000 1.022 44 E CA 0.474 56.874 56.400 -0.001 0.000 0.887 44 E CB 1.038 30.738 29.700 -0.000 0.000 0.990 44 E HN 1.318 nan 8.360 nan 0.000 0.426 45 G N 3.016 111.810 108.800 -0.009 0.000 2.176 45 G HA2 -0.270 3.484 3.960 -0.343 0.000 0.253 45 G HA3 -0.270 3.484 3.960 -0.343 0.000 0.253 45 G C -0.093 174.800 174.900 -0.012 0.000 0.979 45 G CA 0.434 45.529 45.100 -0.010 0.000 0.641 45 G HN 0.539 nan 8.290 nan 0.000 0.530 46 K N -0.240 120.152 120.400 -0.014 0.000 2.281 46 K HA 0.720 4.835 4.320 -0.343 0.000 0.242 46 K C -0.142 176.443 176.600 -0.024 0.000 0.971 46 K CA -0.684 55.594 56.287 -0.015 0.000 0.834 46 K CB 1.887 34.383 32.500 -0.008 0.000 1.181 46 K HN 0.223 nan 8.250 nan 0.000 0.435 47 Q N 0.584 120.371 119.800 -0.020 0.000 2.484 47 Q HA 0.337 4.471 4.340 -0.343 0.000 0.285 47 Q C -1.052 174.948 176.000 0.000 0.000 1.097 47 Q CA -1.040 54.749 55.803 -0.023 0.000 0.802 47 Q CB 1.959 30.681 28.738 -0.026 0.000 1.444 47 Q HN 0.420 nan 8.270 nan 0.000 0.429 48 N N -0.027 118.682 118.700 0.016 0.000 2.493 48 N HA 0.538 5.073 4.740 -0.343 0.000 0.275 48 N C -1.252 174.314 175.510 0.094 0.000 1.186 48 N CA -0.136 52.965 53.050 0.085 0.000 0.978 48 N CB 1.428 40.009 38.487 0.157 0.000 1.184 48 N HN 0.582 nan 8.380 nan 0.000 0.487 49 A N 0.388 123.284 122.820 0.126 0.000 2.317 49 A HA 0.591 4.706 4.320 -0.343 0.000 0.327 49 A C -0.260 177.441 177.584 0.194 0.000 1.178 49 A CA -0.698 51.416 52.037 0.128 0.000 0.817 49 A CB 0.528 19.573 19.000 0.076 0.000 1.189 49 A HN 0.451 nan 8.150 nan 0.000 0.489 50 V N 0.783 120.810 119.914 0.189 0.000 2.459 50 V HA 0.802 4.716 4.120 -0.343 0.000 0.295 50 V C -0.523 175.677 176.094 0.177 0.000 1.029 50 V CA -0.623 61.807 62.300 0.216 0.000 0.874 50 V CB 0.877 32.820 31.823 0.200 0.000 0.985 50 V HN 0.647 nan 8.190 nan 0.000 0.438 51 I N 6.481 127.148 120.570 0.162 0.000 2.441 51 I HA 0.755 4.719 4.170 -0.343 0.000 0.295 51 I C 0.031 176.204 176.117 0.093 0.000 0.994 51 I CA -0.517 60.846 61.300 0.105 0.000 1.144 51 I CB 1.876 39.919 38.000 0.071 0.000 1.314 51 I HN 0.945 nan 8.210 nan 0.000 0.445 52 M N 3.695 123.334 119.600 0.065 0.000 2.603 52 M HA 0.706 4.980 4.480 -0.343 0.000 0.275 52 M C -0.678 175.640 176.300 0.030 0.000 1.226 52 M CA -0.699 54.631 55.300 0.051 0.000 0.870 52 M CB 1.810 34.482 32.600 0.119 0.000 1.716 52 M HN 0.512 nan 8.290 nan 0.000 0.482 53 G N 1.087 109.899 108.800 0.020 0.000 2.616 53 G HA2 0.258 4.012 3.960 -0.343 0.000 0.268 53 G HA3 0.258 4.012 3.960 -0.343 0.000 0.268 53 G C 0.089 175.041 174.900 0.087 0.000 1.213 53 G CA -0.448 44.672 45.100 0.034 0.000 0.926 53 G HN 1.006 nan 8.290 nan 0.000 0.523 54 K N -0.261 120.205 120.400 0.109 0.000 2.026 54 K HA -0.086 4.028 4.320 -0.343 0.000 0.208 54 K C 2.473 179.275 176.600 0.338 0.000 1.048 54 K CA 1.388 57.803 56.287 0.213 0.000 0.929 54 K CB -0.153 32.480 32.500 0.222 0.000 0.713 54 K HN 0.438 nan 8.250 nan 0.000 0.439 55 K N -0.295 120.241 120.400 0.227 0.000 2.032 55 K HA -0.122 3.992 4.320 -0.343 0.000 0.209 55 K C 2.159 178.859 176.600 0.167 0.000 1.048 55 K CA 1.959 58.365 56.287 0.199 0.000 0.927 55 K CB -0.266 32.296 32.500 0.104 0.000 0.712 55 K HN 0.201 nan 8.250 nan 0.000 0.441 56 T N 1.003 115.627 114.554 0.116 0.000 2.684 56 T HA -0.215 3.929 4.350 -0.343 0.000 0.267 56 T C 1.248 175.993 174.700 0.075 0.000 1.036 56 T CA 1.371 63.514 62.100 0.071 0.000 1.148 56 T CB -0.368 68.531 68.868 0.051 0.000 0.863 56 T HN 0.474 nan 8.240 nan 0.000 0.436 57 W N 1.257 122.503 121.300 -0.091 0.000 2.318 57 W HA -0.189 4.264 4.660 -0.345 0.000 0.313 57 W C 1.387 177.744 176.519 -0.269 0.000 1.221 57 W CA 1.036 58.242 57.345 -0.231 0.000 1.266 57 W CB -0.622 28.598 29.460 -0.402 0.000 1.150 57 W HN 0.276 nan 8.180 nan 0.000 0.496 58 F N 1.668 121.656 119.950 0.063 0.000 2.604 58 F HA -0.141 4.182 4.527 -0.341 0.000 0.298 58 F C 2.869 178.587 175.800 -0.138 0.000 1.131 58 F CA 1.571 59.529 58.000 -0.070 0.000 1.457 58 F CB -0.917 38.119 39.000 0.061 0.000 1.095 58 F HN -0.117 nan 8.300 nan 0.000 0.574 59 S N -0.055 115.646 115.700 0.000 0.000 2.489 59 S HA 0.014 4.279 4.470 -0.343 0.000 0.228 59 S C 0.697 175.215 174.600 -0.136 0.000 0.995 59 S CA 0.096 58.261 58.200 -0.058 0.000 0.934 59 S CB -0.816 62.347 63.200 -0.062 0.000 0.771 59 S HN 0.216 nan 8.310 nan 0.000 0.522 60 I N 3.036 123.470 120.570 -0.226 0.000 2.371 60 I HA 0.326 4.290 4.170 -0.343 0.000 0.290 60 I C -2.445 173.518 176.117 -0.257 0.000 1.028 60 I CA -2.690 58.455 61.300 -0.258 0.000 1.345 60 I CB 0.720 38.514 38.000 -0.344 0.000 1.407 60 I HN -0.017 nan 8.210 nan 0.000 0.501 61 P HA -0.091 nan 4.420 nan 0.000 0.261 61 P C 0.693 177.889 177.300 -0.174 0.000 1.173 61 P CA 0.216 63.229 63.100 -0.145 0.000 0.760 61 P CB 0.542 32.172 31.700 -0.117 0.000 0.783 62 E N 3.101 123.217 120.200 -0.140 0.000 2.130 62 E HA -0.289 3.855 4.350 -0.343 0.000 0.196 62 E C 0.978 177.509 176.600 -0.115 0.000 0.998 62 E CA 1.381 57.699 56.400 -0.137 0.000 0.806 62 E CB 0.055 29.720 29.700 -0.059 0.000 0.738 62 E HN 0.174 nan 8.360 nan 0.000 0.459 63 K N 0.676 121.026 120.400 -0.083 0.000 2.365 63 K HA -0.033 4.081 4.320 -0.343 0.000 0.199 63 K C 1.149 177.710 176.600 -0.065 0.000 1.045 63 K CA 0.528 56.780 56.287 -0.058 0.000 0.962 63 K CB -0.214 32.262 32.500 -0.039 0.000 0.759 63 K HN 0.138 nan 8.250 nan 0.000 0.469 64 N N 0.756 119.399 118.700 -0.095 0.000 2.383 64 N HA 0.007 4.541 4.740 -0.343 0.000 0.192 64 N C -0.262 175.170 175.510 -0.129 0.000 1.141 64 N CA 0.187 53.186 53.050 -0.085 0.000 0.851 64 N CB 0.355 38.796 38.487 -0.077 0.000 0.976 64 N HN 0.096 nan 8.380 nan 0.000 0.465 65 R N 0.925 121.316 120.500 -0.183 0.000 2.532 65 R HA 0.413 4.548 4.340 -0.343 0.000 0.295 65 R C -2.138 174.117 176.300 -0.076 0.000 0.968 65 R CA -1.408 54.535 56.100 -0.261 0.000 0.916 65 R CB 1.271 31.247 30.300 -0.541 0.000 1.124 65 R HN 0.053 nan 8.270 nan 0.000 0.463 66 P HA 0.139 nan 4.420 nan 0.000 0.278 66 P C -0.423 176.906 177.300 0.049 0.000 1.266 66 P CA -0.562 62.572 63.100 0.056 0.000 0.807 66 P CB 0.763 32.539 31.700 0.127 0.000 1.094 67 L N 0.614 121.888 121.223 0.085 0.000 2.700 67 L HA 0.004 4.138 4.340 -0.343 0.000 0.272 67 L C 1.351 178.275 176.870 0.089 0.000 1.176 67 L CA 0.136 55.027 54.840 0.085 0.000 0.961 67 L CB -0.591 41.542 42.059 0.123 0.000 1.249 67 L HN 0.510 nan 8.230 nan 0.000 0.487 68 K N 4.732 125.165 120.400 0.055 0.000 2.524 68 K HA -0.100 4.014 4.320 -0.343 0.000 0.279 68 K C 0.363 176.974 176.600 0.018 0.000 0.993 68 K CA 0.204 56.517 56.287 0.043 0.000 1.030 68 K CB 0.310 32.822 32.500 0.021 0.000 0.891 68 K HN 0.657 nan 8.250 nan 0.000 0.488 69 D N 1.235 121.649 120.400 0.023 0.000 3.076 69 D HA -0.177 4.257 4.640 -0.343 0.000 0.218 69 D C -0.694 175.601 176.300 -0.009 0.000 1.156 69 D CA 1.136 55.131 54.000 -0.008 0.000 0.921 69 D CB -0.640 40.136 40.800 -0.040 0.000 1.113 69 D HN 0.612 nan 8.370 nan 0.000 0.418 70 R N -0.550 119.974 120.500 0.040 0.000 2.808 70 R HA 0.659 4.793 4.340 -0.343 0.000 0.272 70 R C -0.119 176.259 176.300 0.130 0.000 0.995 70 R CA -0.777 55.355 56.100 0.054 0.000 0.917 70 R CB 1.664 31.992 30.300 0.047 0.000 1.217 70 R HN -0.085 nan 8.270 nan 0.000 0.471 71 I N 2.232 122.866 120.570 0.107 0.000 2.363 71 I HA 0.109 4.073 4.170 -0.343 0.000 0.292 71 I C -0.161 176.181 176.117 0.375 0.000 1.075 71 I CA 0.053 61.465 61.300 0.186 0.000 1.333 71 I CB 0.470 38.528 38.000 0.097 0.000 1.415 71 I HN 0.345 nan 8.210 nan 0.000 0.502 72 N N 8.314 127.390 118.700 0.626 0.000 2.422 72 N HA 0.437 4.971 4.740 -0.343 0.000 0.264 72 N C -0.723 174.889 175.510 0.171 0.000 1.063 72 N CA -0.308 52.915 53.050 0.287 0.000 0.959 72 N CB 1.663 40.274 38.487 0.206 0.000 1.087 72 N HN 0.419 nan 8.380 nan 0.000 0.483 73 I N 2.633 123.277 120.570 0.123 0.000 2.418 73 I HA 0.269 4.233 4.170 -0.343 0.000 0.287 73 I C -0.276 175.821 176.117 -0.032 0.000 1.008 73 I CA -0.876 60.464 61.300 0.066 0.000 1.104 73 I CB 1.892 39.949 38.000 0.094 0.000 1.264 73 I HN 0.072 nan 8.210 nan 0.000 0.438 74 V N 7.027 126.849 119.914 -0.153 0.000 2.532 74 V HA 0.464 4.379 4.120 -0.343 0.000 0.295 74 V C 0.075 176.109 176.094 -0.099 0.000 1.041 74 V CA -0.631 61.560 62.300 -0.182 0.000 0.926 74 V CB 1.969 33.514 31.823 -0.462 0.000 0.992 74 V HN 0.461 nan 8.190 nan 0.000 0.457 75 L N 3.357 124.550 121.223 -0.051 0.000 2.317 75 L HA 0.802 4.936 4.340 -0.343 0.000 0.281 75 L C -0.052 176.811 176.870 -0.012 0.000 1.024 75 L CA -0.064 54.762 54.840 -0.023 0.000 0.810 75 L CB 1.748 43.803 42.059 -0.007 0.000 1.240 75 L HN 0.716 nan 8.230 nan 0.000 0.427 76 S N 1.177 116.873 115.700 -0.006 0.000 2.560 76 S HA 0.380 4.644 4.470 -0.343 0.000 0.283 76 S C -0.049 174.556 174.600 0.008 0.000 1.141 76 S CA -0.666 57.541 58.200 0.011 0.000 0.902 76 S CB 1.600 64.810 63.200 0.017 0.000 1.104 76 S HN 0.716 nan 8.310 nan 0.000 0.454 77 R N 1.713 122.221 120.500 0.013 0.000 2.254 77 R HA 0.244 4.379 4.340 -0.343 0.000 0.195 77 R C 1.353 177.660 176.300 0.011 0.000 0.957 77 R CA 0.763 56.869 56.100 0.010 0.000 1.024 77 R CB 0.190 30.497 30.300 0.011 0.000 0.952 77 R HN 0.662 nan 8.270 nan 0.000 0.484 78 E N 0.047 120.256 120.200 0.016 0.000 2.201 78 E HA 0.089 4.233 4.350 -0.343 0.000 0.193 78 E C 0.008 176.617 176.600 0.015 0.000 0.957 78 E CA 0.005 56.414 56.400 0.015 0.000 0.858 78 E CB 0.356 30.066 29.700 0.017 0.000 0.816 78 E HN 0.133 nan 8.360 nan 0.000 0.475 79 L N 1.643 122.878 121.223 0.020 0.000 2.452 79 L HA 0.072 4.207 4.340 -0.343 0.000 0.267 79 L C 1.260 178.133 176.870 0.005 0.000 1.188 79 L CA -0.159 54.691 54.840 0.018 0.000 0.821 79 L CB 0.466 42.539 42.059 0.023 0.000 1.102 79 L HN -0.078 nan 8.230 nan 0.000 0.470 80 K N 0.569 120.971 120.400 0.004 0.000 2.276 80 K HA 0.186 4.300 4.320 -0.343 0.000 0.198 80 K C 0.112 176.708 176.600 -0.007 0.000 1.052 80 K CA 0.895 57.182 56.287 0.000 0.000 0.984 80 K CB 0.501 33.002 32.500 0.003 0.000 0.836 80 K HN 0.534 nan 8.250 nan 0.000 0.490 81 E N -0.885 119.307 120.200 -0.012 0.000 2.383 81 E HA 0.477 4.621 4.350 -0.343 0.000 0.275 81 E C -1.538 175.026 176.600 -0.059 0.000 0.918 81 E CA -0.911 55.472 56.400 -0.029 0.000 0.764 81 E CB 1.982 31.670 29.700 -0.021 0.000 1.252 81 E HN 0.163 nan 8.360 nan 0.000 0.449 82 A N 3.066 125.827 122.820 -0.099 0.000 2.540 82 A HA 0.250 4.364 4.320 -0.343 0.000 0.239 82 A C -2.220 175.255 177.584 -0.182 0.000 1.061 82 A CA -0.627 51.294 52.037 -0.193 0.000 0.758 82 A CB -0.556 18.303 19.000 -0.235 0.000 0.991 82 A HN 0.206 nan 8.150 nan 0.000 0.502 83 P HA 0.161 nan 4.420 nan 0.000 0.269 83 P C -0.346 176.907 177.300 -0.079 0.000 1.215 83 P CA -0.394 62.635 63.100 -0.119 0.000 0.780 83 P CB 0.375 31.922 31.700 -0.255 0.000 0.898 84 K N 1.957 122.405 120.400 0.080 0.000 2.405 84 K HA 0.196 4.310 4.320 -0.343 0.000 0.276 84 K C 1.131 177.831 176.600 0.167 0.000 1.099 84 K CA 1.368 57.710 56.287 0.091 0.000 1.120 84 K CB -1.305 31.268 32.500 0.121 0.000 0.877 84 K HN 0.718 nan 8.250 nan 0.000 0.472 85 G N 2.085 110.927 108.800 0.070 0.000 2.259 85 G HA2 -0.217 3.538 3.960 -0.343 0.000 0.217 85 G HA3 -0.217 3.538 3.960 -0.343 0.000 0.217 85 G C 0.226 175.093 174.900 -0.055 0.000 1.001 85 G CA -0.095 45.060 45.100 0.092 0.000 0.627 85 G HN 1.004 nan 8.290 nan 0.000 0.501 86 A N -0.237 122.410 122.820 -0.290 0.000 2.351 86 A HA 0.704 4.819 4.320 -0.343 0.000 0.257 86 A C 0.846 178.089 177.584 -0.568 0.000 1.087 86 A CA 0.885 52.520 52.037 -0.671 0.000 0.798 86 A CB 0.259 18.575 19.000 -1.140 0.000 1.033 86 A HN 0.558 nan 8.150 nan 0.000 0.488 87 H N -0.173 118.744 119.070 -0.256 0.000 2.372 87 H HA 0.149 4.500 4.556 -0.343 0.000 0.301 87 H C -0.682 174.139 175.328 -0.845 0.000 1.065 87 H CA 1.837 57.599 56.048 -0.477 0.000 1.364 87 H CB 0.030 29.610 29.762 -0.303 0.000 1.406 87 H HN 0.668 nan 8.280 nan 0.000 0.521 88 Y N -0.598 119.677 120.300 -0.041 0.000 2.571 88 Y HA 0.350 4.694 4.550 -0.343 0.000 0.341 88 Y C -1.179 174.641 175.900 -0.133 0.000 1.076 88 Y CA -1.439 56.624 58.100 -0.062 0.000 1.029 88 Y CB 1.936 40.387 38.460 -0.015 0.000 1.308 88 Y HN -0.104 nan 8.280 nan 0.000 0.461 89 L N 1.278 122.532 121.223 0.051 0.000 2.362 89 L HA 0.921 5.055 4.340 -0.343 0.000 0.271 89 L C -0.944 175.933 176.870 0.011 0.000 1.002 89 L CA -0.269 54.551 54.840 -0.034 0.000 0.818 89 L CB 2.000 44.017 42.059 -0.069 0.000 1.298 89 L HN 0.570 nan 8.230 nan 0.000 0.420 90 S N 2.941 118.636 115.700 -0.009 0.000 2.569 90 S HA 0.499 4.763 4.470 -0.343 0.000 0.280 90 S C 0.191 174.786 174.600 -0.008 0.000 1.111 90 S CA -0.715 57.483 58.200 -0.003 0.000 0.887 90 S CB 2.056 65.254 63.200 -0.005 0.000 1.095 90 S HN 0.671 nan 8.310 nan 0.000 0.476 91 K N 0.947 121.345 120.400 -0.004 0.000 2.361 91 K HA 0.237 4.352 4.320 -0.343 0.000 0.194 91 K C 0.392 176.992 176.600 0.001 0.000 1.032 91 K CA 0.203 56.490 56.287 -0.001 0.000 1.048 91 K CB 0.402 32.903 32.500 0.000 0.000 0.842 91 K HN 0.665 nan 8.250 nan 0.000 0.526 92 S N -1.560 114.140 115.700 -0.000 0.000 2.611 92 S HA 0.182 4.446 4.470 -0.343 0.000 0.268 92 S C 0.202 174.803 174.600 0.002 0.000 1.156 92 S CA -0.945 57.257 58.200 0.003 0.000 0.817 92 S CB 0.709 63.911 63.200 0.004 0.000 1.122 92 S HN -0.053 nan 8.310 nan 0.000 0.466 93 L N 1.545 122.772 121.223 0.007 0.000 2.017 93 L HA 0.044 4.178 4.340 -0.343 0.000 0.208 93 L C 1.652 178.522 176.870 0.001 0.000 1.073 93 L CA 2.500 57.344 54.840 0.008 0.000 0.745 93 L CB -1.404 40.667 42.059 0.020 0.000 0.894 93 L HN 0.882 nan 8.230 nan 0.000 0.432 94 D N -0.346 120.055 120.400 0.002 0.000 2.106 94 D HA -0.230 4.204 4.640 -0.343 0.000 0.191 94 D C 1.804 178.097 176.300 -0.012 0.000 0.997 94 D CA 1.705 55.703 54.000 -0.003 0.000 0.834 94 D CB -0.305 40.495 40.800 0.000 0.000 0.956 94 D HN 0.383 nan 8.370 nan 0.000 0.448 95 D N -0.009 120.384 120.400 -0.011 0.000 2.116 95 D HA -0.174 4.260 4.640 -0.343 0.000 0.193 95 D C 2.100 178.383 176.300 -0.029 0.000 0.998 95 D CA 1.560 55.550 54.000 -0.017 0.000 0.836 95 D CB -0.549 40.245 40.800 -0.011 0.000 0.951 95 D HN 0.215 nan 8.370 nan 0.000 0.449 96 A N 0.527 123.333 122.820 -0.024 0.000 1.908 96 A HA -0.155 3.960 4.320 -0.343 0.000 0.218 96 A C 2.467 180.023 177.584 -0.047 0.000 1.181 96 A CA 1.137 53.153 52.037 -0.035 0.000 0.627 96 A CB -0.809 18.182 19.000 -0.016 0.000 0.818 96 A HN 0.245 nan 8.150 nan 0.000 0.445 97 L N -0.807 120.396 121.223 -0.034 0.000 2.017 97 L HA -0.203 3.932 4.340 -0.343 0.000 0.208 97 L C 3.121 179.963 176.870 -0.047 0.000 1.073 97 L CA 1.159 55.977 54.840 -0.038 0.000 0.745 97 L CB -0.758 41.285 42.059 -0.028 0.000 0.894 97 L HN 0.424 nan 8.230 nan 0.000 0.432 98 A N 0.463 123.258 122.820 -0.042 0.000 1.883 98 A HA -0.260 3.854 4.320 -0.343 0.000 0.217 98 A C 2.262 179.807 177.584 -0.066 0.000 1.186 98 A CA 2.070 54.080 52.037 -0.045 0.000 0.624 98 A CB -0.871 18.109 19.000 -0.034 0.000 0.822 98 A HN 0.370 nan 8.150 nan 0.000 0.444 99 L N -0.131 121.041 121.223 -0.086 0.000 2.013 99 L HA -0.190 3.945 4.340 -0.343 0.000 0.212 99 L C 2.260 179.033 176.870 -0.162 0.000 1.073 99 L CA 1.938 56.694 54.840 -0.140 0.000 0.753 99 L CB -0.559 41.391 42.059 -0.182 0.000 0.890 99 L HN 0.417 nan 8.230 nan 0.000 0.432 100 L N -0.418 120.723 121.223 -0.136 0.000 2.012 100 L HA -0.251 3.883 4.340 -0.343 0.000 0.210 100 L C 2.263 179.080 176.870 -0.089 0.000 1.073 100 L CA 1.707 56.476 54.840 -0.118 0.000 0.748 100 L CB -0.926 41.083 42.059 -0.085 0.000 0.891 100 L HN 0.377 nan 8.230 nan 0.000 0.431 101 D N -0.313 120.045 120.400 -0.071 0.000 2.264 101 D HA -0.081 4.353 4.640 -0.343 0.000 0.208 101 D C 1.372 177.640 176.300 -0.053 0.000 0.966 101 D CA 0.562 54.531 54.000 -0.053 0.000 0.864 101 D CB -0.185 40.590 40.800 -0.041 0.000 0.933 101 D HN 0.238 nan 8.370 nan 0.000 0.499 102 S N 1.701 117.361 115.700 -0.068 0.000 2.550 102 S HA -0.046 4.219 4.470 -0.343 0.000 0.285 102 S C -1.230 173.339 174.600 -0.051 0.000 1.326 102 S CA -0.857 57.307 58.200 -0.061 0.000 1.037 102 S CB 1.501 64.656 63.200 -0.076 0.000 0.838 102 S HN -0.112 nan 8.310 nan 0.000 0.519 103 P HA -0.041 nan 4.420 nan 0.000 0.215 103 P C 1.615 178.900 177.300 -0.025 0.000 1.157 103 P CA 2.257 65.342 63.100 -0.025 0.000 0.868 103 P CB -0.609 31.081 31.700 -0.017 0.000 0.788 104 E N 0.756 120.942 120.200 -0.023 0.000 2.130 104 E HA -0.169 3.975 4.350 -0.343 0.000 0.196 104 E C 2.243 178.829 176.600 -0.023 0.000 0.998 104 E CA 1.423 57.815 56.400 -0.013 0.000 0.806 104 E CB -1.299 nan 29.700 nan 0.000 0.738 104 E HN 0.201 nan 8.360 nan 0.000 0.459 105 L N -1.184 120.005 121.223 -0.057 0.000 2.130 105 L HA -0.013 4.122 4.340 -0.343 0.000 0.200 105 L C 2.791 179.629 176.870 -0.053 0.000 1.075 105 L CA 1.452 56.246 54.840 -0.076 0.000 0.768 105 L CB -0.304 41.658 42.059 -0.161 0.000 0.933 105 L HN 0.316 nan 8.230 nan 0.000 0.451 106 K N 1.270 121.639 120.400 -0.052 0.000 2.117 106 K HA -0.284 3.830 4.320 -0.343 0.000 0.215 106 K C 2.020 178.604 176.600 -0.026 0.000 1.053 106 K CA 2.568 58.832 56.287 -0.039 0.000 0.935 106 K CB -0.541 31.939 32.500 -0.034 0.000 0.719 106 K HN 0.374 nan 8.250 nan 0.000 0.460 107 S N -1.230 114.457 115.700 -0.021 0.000 2.527 107 S HA 0.014 4.278 4.470 -0.343 0.000 0.222 107 S C 1.833 176.425 174.600 -0.013 0.000 0.985 107 S CA 0.815 59.006 58.200 -0.014 0.000 0.921 107 S CB -0.005 63.188 63.200 -0.011 0.000 0.772 107 S HN 0.430 nan 8.310 nan 0.000 0.529 108 K N 0.602 120.992 120.400 -0.016 0.000 2.352 108 K HA 0.287 4.401 4.320 -0.343 0.000 0.194 108 K C -0.431 176.160 176.600 -0.015 0.000 1.038 108 K CA 0.153 56.431 56.287 -0.015 0.000 1.023 108 K CB 0.490 32.983 32.500 -0.013 0.000 0.840 108 K HN 0.258 nan 8.250 nan 0.000 0.519 109 V N 1.679 121.583 119.914 -0.017 0.000 2.435 109 V HA 0.098 4.012 4.120 -0.343 0.000 0.290 109 V C 0.175 176.265 176.094 -0.006 0.000 1.030 109 V CA -0.628 61.665 62.300 -0.012 0.000 0.881 109 V CB 1.536 33.347 31.823 -0.020 0.000 0.983 109 V HN 0.159 nan 8.190 nan 0.000 0.445 110 D N 3.541 123.942 120.400 0.002 0.000 2.589 110 D HA 0.222 4.656 4.640 -0.343 0.000 0.262 110 D C 0.559 176.864 176.300 0.009 0.000 1.410 110 D CA 0.769 54.776 54.000 0.011 0.000 1.044 110 D CB 0.269 41.074 40.800 0.008 0.000 1.016 110 D HN 0.454 nan 8.370 nan 0.000 0.349 111 M N 0.648 120.262 119.600 0.024 0.000 2.478 111 M HA 0.411 4.685 4.480 -0.343 0.000 0.327 111 M C -0.737 175.547 176.300 -0.026 0.000 1.187 111 M CA -0.969 54.315 55.300 -0.028 0.000 1.022 111 M CB 2.708 35.300 32.600 -0.014 0.000 1.629 111 M HN -0.198 nan 8.290 nan 0.000 0.461 112 V N 1.638 121.462 119.914 -0.150 0.000 2.370 112 V HA 0.338 4.252 4.120 -0.343 0.000 0.283 112 V C -1.328 174.634 176.094 -0.221 0.000 1.023 112 V CA -0.407 61.839 62.300 -0.090 0.000 0.857 112 V CB 0.827 32.600 31.823 -0.084 0.000 0.985 112 V HN 0.761 nan 8.190 nan 0.000 0.443 113 W N 4.889 126.203 121.300 0.024 0.000 2.587 113 W HA 0.650 5.084 4.660 -0.376 0.000 0.324 113 W C -0.482 176.099 176.519 0.102 0.000 1.040 113 W CA -0.688 56.694 57.345 0.061 0.000 1.222 113 W CB 1.565 31.031 29.460 0.011 0.000 1.381 113 W HN 0.263 nan 8.180 nan 0.000 0.483 114 I N 4.931 125.729 120.570 0.380 0.000 2.315 114 I HA 0.098 4.062 4.170 -0.343 0.000 0.291 114 I C 0.718 177.074 176.117 0.399 0.000 1.006 114 I CA -0.656 60.827 61.300 0.305 0.000 1.265 114 I CB 0.845 39.030 38.000 0.309 0.000 1.387 114 I HN 0.456 nan 8.210 nan 0.000 0.475 115 V N 3.571 123.634 119.914 0.249 0.000 3.214 115 V HA 0.703 4.617 4.120 -0.343 0.000 0.330 115 V C 0.621 176.717 176.094 0.003 0.000 1.403 115 V CA 0.277 62.744 62.300 0.278 0.000 1.143 115 V CB -0.327 31.727 31.823 0.385 0.000 1.098 115 V HN 1.042 nan 8.190 nan 0.000 0.463 116 G N -0.126 108.359 108.800 -0.524 0.000 2.728 116 G HA2 0.214 3.968 3.960 -0.343 0.000 0.294 116 G HA3 0.214 3.968 3.960 -0.343 0.000 0.294 116 G C 0.261 174.970 174.900 -0.318 0.000 1.342 116 G CA -0.144 44.388 45.100 -0.947 0.000 0.866 116 G HN 1.390 nan 8.290 nan 0.000 0.534 117 G N -1.994 106.694 108.800 -0.186 0.000 2.546 117 G HA2 0.543 4.297 3.960 -0.343 0.000 0.239 117 G HA3 0.543 4.297 3.960 -0.343 0.000 0.239 117 G C 1.533 176.391 174.900 -0.071 0.000 1.476 117 G CA 1.384 46.424 45.100 -0.099 0.000 1.064 117 G HN 1.451 nan 8.290 nan 0.000 0.561 118 T N 1.141 115.774 114.554 0.131 0.000 2.565 118 T HA -0.269 3.876 4.350 -0.343 0.000 0.265 118 T C 2.731 177.478 174.700 0.077 0.000 1.082 118 T CA 2.708 64.908 62.100 0.166 0.000 1.173 118 T CB -0.756 68.186 68.868 0.124 0.000 0.864 118 T HN 0.641 nan 8.240 nan 0.000 0.425 119 A N 0.780 123.622 122.820 0.036 0.000 1.940 119 A HA -0.072 4.042 4.320 -0.343 0.000 0.219 119 A C 2.639 180.229 177.584 0.010 0.000 1.176 119 A CA 1.743 53.791 52.037 0.019 0.000 0.631 119 A CB -1.044 17.966 19.000 0.018 0.000 0.814 119 A HN 0.392 nan 8.150 nan 0.000 0.446 120 V N -1.488 118.406 119.914 -0.033 0.000 2.343 120 V HA -0.287 3.627 4.120 -0.343 0.000 0.247 120 V C 2.376 178.471 176.094 0.002 0.000 1.051 120 V CA 1.996 64.261 62.300 -0.059 0.000 1.036 120 V CB -1.197 30.542 31.823 -0.139 0.000 0.654 120 V HN 0.621 nan 8.190 nan 0.000 0.451 121 Y N 0.672 121.003 120.300 0.052 0.000 2.200 121 Y HA -0.182 4.161 4.550 -0.345 0.000 0.290 121 Y C 2.521 178.395 175.900 -0.043 0.000 1.137 121 Y CA 1.710 59.828 58.100 0.030 0.000 1.163 121 Y CB -0.630 37.780 38.460 -0.083 0.000 0.988 121 Y HN 0.178 nan 8.280 nan 0.000 0.518 122 K N 0.198 120.643 120.400 0.074 0.000 1.991 122 K HA -0.220 3.895 4.320 -0.343 0.000 0.212 122 K C 2.361 178.992 176.600 0.052 0.000 1.049 122 K CA 1.564 57.851 56.287 -0.001 0.000 0.932 122 K CB -0.472 32.017 32.500 -0.017 0.000 0.717 122 K HN 0.205 nan 8.250 nan 0.000 0.441 123 A N 0.809 123.666 122.820 0.061 0.000 1.892 123 A HA -0.220 3.895 4.320 -0.343 0.000 0.218 123 A C 2.360 180.012 177.584 0.113 0.000 1.188 123 A CA 2.395 54.473 52.037 0.068 0.000 0.631 123 A CB -1.149 17.881 19.000 0.049 0.000 0.822 123 A HN 0.542 nan 8.150 nan 0.000 0.447 124 A N -0.988 121.931 122.820 0.165 0.000 1.930 124 A HA -0.057 4.058 4.320 -0.343 0.000 0.217 124 A C 2.245 180.057 177.584 0.380 0.000 1.175 124 A CA 1.680 53.869 52.037 0.253 0.000 0.627 124 A CB -0.513 18.679 19.000 0.321 0.000 0.815 124 A HN 0.543 nan 8.150 nan 0.000 0.443 125 M N -0.678 119.104 119.600 0.303 0.000 2.159 125 M HA -0.180 4.095 4.480 -0.343 0.000 0.263 125 M C 1.802 178.256 176.300 0.257 0.000 1.063 125 M CA 1.660 57.117 55.300 0.261 0.000 1.110 125 M CB -0.433 32.183 32.600 0.028 0.000 1.374 125 M HN 0.488 nan 8.290 nan 0.000 0.411 126 E N -0.187 120.113 120.200 0.166 0.000 2.358 126 E HA -0.027 4.117 4.350 -0.343 0.000 0.195 126 E C 0.198 176.867 176.600 0.115 0.000 1.010 126 E CA 0.314 56.786 56.400 0.120 0.000 0.856 126 E CB 0.158 29.902 29.700 0.073 0.000 0.795 126 E HN 0.178 nan 8.360 nan 0.000 0.504 127 K N 2.238 122.720 120.400 0.136 0.000 2.451 127 K HA 0.040 4.154 4.320 -0.343 0.000 0.280 127 K C -2.176 174.480 176.600 0.094 0.000 1.020 127 K CA -1.738 54.608 56.287 0.098 0.000 1.008 127 K CB 0.220 32.774 32.500 0.089 0.000 0.917 127 K HN -0.023 nan 8.250 nan 0.000 0.478 128 P HA 0.181 nan 4.420 nan 0.000 0.231 128 P C -0.495 176.820 177.300 0.024 0.000 1.811 128 P CA -0.195 62.925 63.100 0.033 0.000 1.051 128 P CB -0.336 31.377 31.700 0.021 0.000 1.951 129 I N -0.735 119.859 120.570 0.038 0.000 2.994 129 I HA 0.512 4.477 4.170 -0.343 0.000 0.306 129 I C -1.046 175.090 176.117 0.033 0.000 1.195 129 I CA -1.296 60.017 61.300 0.021 0.000 1.001 129 I CB 2.086 40.090 38.000 0.007 0.000 1.244 129 I HN -0.288 nan 8.210 nan 0.000 0.437 130 N N 3.596 122.304 118.700 0.013 0.000 2.412 130 N HA 0.212 4.747 4.740 -0.343 0.000 0.258 130 N C -1.299 174.257 175.510 0.078 0.000 1.236 130 N CA 0.560 53.623 53.050 0.022 0.000 0.882 130 N CB -0.091 38.400 38.487 0.008 0.000 1.066 130 N HN 0.695 nan 8.380 nan 0.000 0.465 131 H N 0.695 119.754 119.070 -0.017 0.000 3.029 131 H HA 0.395 4.743 4.556 -0.347 0.000 0.358 131 H C -0.958 174.440 175.328 0.117 0.000 1.129 131 H CA -0.862 55.230 56.048 0.074 0.000 1.230 131 H CB 1.172 31.028 29.762 0.156 0.000 1.827 131 H HN 0.367 nan 8.280 nan 0.000 0.530 132 R N 3.684 124.446 120.500 0.438 0.000 2.437 132 R HA 0.278 4.413 4.340 -0.343 0.000 0.310 132 R C -1.497 175.008 176.300 0.341 0.000 0.955 132 R CA -1.164 55.077 56.100 0.235 0.000 0.851 132 R CB 1.934 32.276 30.300 0.070 0.000 1.161 132 R HN 0.290 nan 8.270 nan 0.000 0.446 133 L N 4.228 125.560 121.223 0.183 0.000 2.305 133 L HA 0.473 4.608 4.340 -0.343 0.000 0.284 133 L C -1.460 175.423 176.870 0.022 0.000 1.013 133 L CA -0.286 54.681 54.840 0.212 0.000 0.819 133 L CB 0.795 42.902 42.059 0.081 0.000 1.227 133 L HN 0.412 nan 8.230 nan 0.000 0.417 134 F N 5.476 125.598 119.950 0.287 0.000 2.334 134 F HA 0.511 4.801 4.527 -0.395 0.000 0.367 134 F C -0.015 175.949 175.800 0.274 0.000 1.115 134 F CA -0.591 57.591 58.000 0.303 0.000 1.116 134 F CB 1.324 40.556 39.000 0.386 0.000 1.230 134 F HN 0.126 nan 8.300 nan 0.000 0.484 135 V N 2.452 122.568 119.914 0.337 0.000 2.459 135 V HA 0.427 4.342 4.120 -0.343 0.000 0.295 135 V C -0.042 176.199 176.094 0.244 0.000 1.029 135 V CA -0.736 61.678 62.300 0.190 0.000 0.874 135 V CB 1.804 33.678 31.823 0.084 0.000 0.985 135 V HN 0.661 nan 8.190 nan 0.000 0.438 136 T N 5.541 120.196 114.554 0.167 0.000 2.753 136 T HA 0.387 4.532 4.350 -0.343 0.000 0.297 136 T C 0.083 174.728 174.700 -0.093 0.000 0.981 136 T CA -0.524 61.589 62.100 0.022 0.000 0.956 136 T CB 0.305 69.132 68.868 -0.067 0.000 0.936 136 T HN 0.463 nan 8.240 nan 0.000 0.463 137 R N 3.583 124.036 120.500 -0.079 0.000 2.205 137 R HA 0.360 4.494 4.340 -0.343 0.000 0.342 137 R C -0.280 175.979 176.300 -0.068 0.000 1.058 137 R CA -0.377 55.688 56.100 -0.059 0.000 0.904 137 R CB 0.760 31.055 30.300 -0.007 0.000 1.089 137 R HN 0.610 nan 8.270 nan 0.000 0.471 138 I N 4.945 125.442 120.570 -0.123 0.000 2.337 138 I HA 0.054 4.019 4.170 -0.343 0.000 0.291 138 I C 1.054 177.225 176.117 0.090 0.000 1.046 138 I CA -0.266 60.989 61.300 -0.076 0.000 1.324 138 I CB 0.914 38.666 38.000 -0.413 0.000 1.409 138 I HN 0.427 nan 8.210 nan 0.000 0.494 139 L N 7.635 128.958 121.223 0.166 0.000 2.912 139 L HA 0.199 4.333 4.340 -0.343 0.000 0.246 139 L C 0.125 176.804 176.870 -0.319 0.000 1.371 139 L CA 0.231 55.057 54.840 -0.023 0.000 1.196 139 L CB -1.432 40.569 42.059 -0.097 0.000 1.596 139 L HN 0.641 nan 8.230 nan 0.000 0.429 140 H N -1.144 117.927 119.070 0.001 0.000 2.981 140 H HA 0.387 4.736 4.556 -0.344 0.000 0.327 140 H C -1.023 174.272 175.328 -0.055 0.000 1.342 140 H CA -0.837 55.162 56.048 -0.081 0.000 1.123 140 H CB 1.817 31.473 29.762 -0.177 0.000 1.851 140 H HN 0.086 nan 8.280 nan 0.000 0.531 141 E N 0.856 121.013 120.200 -0.071 0.000 2.195 141 E HA 0.459 4.604 4.350 -0.343 0.000 0.271 141 E C -1.301 175.186 176.600 -0.189 0.000 0.923 141 E CA -0.481 55.921 56.400 0.002 0.000 0.790 141 E CB 1.781 31.485 29.700 0.008 0.000 1.155 141 E HN 0.168 nan 8.360 nan 0.000 0.402 142 F N 0.843 120.894 119.950 0.168 0.000 2.576 142 F HA 0.180 4.501 4.527 -0.343 0.000 0.313 142 F C 0.032 175.894 175.800 0.104 0.000 1.078 142 F CA -1.172 56.915 58.000 0.145 0.000 0.921 142 F CB 1.472 40.592 39.000 0.201 0.000 1.232 142 F HN 0.343 nan 8.300 nan 0.000 0.459 143 E N 1.026 121.380 120.200 0.257 0.000 2.366 143 E HA 0.442 4.586 4.350 -0.343 0.000 0.266 143 E C -1.075 175.579 176.600 0.090 0.000 1.015 143 E CA -0.070 56.422 56.400 0.154 0.000 0.906 143 E CB 0.801 30.566 29.700 0.108 0.000 0.979 143 E HN 0.446 nan 8.360 nan 0.000 0.443 144 S N 2.349 118.072 115.700 0.038 0.000 2.570 144 S HA 0.201 4.465 4.470 -0.343 0.000 0.286 144 S C -0.623 173.879 174.600 -0.164 0.000 1.099 144 S CA -0.701 57.398 58.200 -0.169 0.000 0.913 144 S CB 1.516 64.472 63.200 -0.406 0.000 1.085 144 S HN 0.772 nan 8.310 nan 0.000 0.480 145 D N -0.591 119.670 120.400 -0.231 0.000 2.469 145 D HA 0.162 4.596 4.640 -0.343 0.000 0.213 145 D C -0.106 176.127 176.300 -0.112 0.000 1.135 145 D CA 0.080 54.044 54.000 -0.060 0.000 0.834 145 D CB 0.283 41.076 40.800 -0.013 0.000 1.009 145 D HN 0.372 nan 8.370 nan 0.000 0.507 146 T N 0.016 114.298 114.554 -0.452 0.000 2.886 146 T HA 0.601 4.745 4.350 -0.343 0.000 0.292 146 T C -1.120 173.213 174.700 -0.612 0.000 1.012 146 T CA -0.560 61.380 62.100 -0.266 0.000 0.982 146 T CB 1.442 70.234 68.868 -0.126 0.000 1.018 146 T HN -0.092 nan 8.240 nan 0.000 0.451 147 F N 0.871 120.880 119.950 0.099 0.000 2.603 147 F HA 0.648 4.969 4.527 -0.343 0.000 0.317 147 F C -0.366 175.532 175.800 0.164 0.000 1.066 147 F CA -1.662 56.417 58.000 0.132 0.000 0.941 147 F CB 1.112 40.169 39.000 0.096 0.000 1.291 147 F HN 0.511 nan 8.300 nan 0.000 0.472 148 F N 5.160 125.244 119.950 0.223 0.000 2.456 148 F HA 0.438 4.759 4.527 -0.342 0.000 0.358 148 F C -1.902 173.939 175.800 0.069 0.000 1.095 148 F CA -2.343 55.708 58.000 0.085 0.000 1.216 148 F CB 0.354 39.336 39.000 -0.030 0.000 1.125 148 F HN 0.181 nan 8.300 nan 0.000 0.549 149 P HA 0.001 nan 4.420 nan 0.000 0.271 149 P C -1.018 176.072 177.300 -0.351 0.000 1.233 149 P CA -0.174 62.706 63.100 -0.367 0.000 0.789 149 P CB 0.497 31.955 31.700 -0.403 0.000 0.951 150 E N 0.616 120.689 120.200 -0.212 0.000 2.324 150 E HA 0.142 4.287 4.350 -0.343 0.000 0.271 150 E C 0.173 176.617 176.600 -0.260 0.000 1.028 150 E CA -0.304 55.980 56.400 -0.194 0.000 0.890 150 E CB 0.380 29.983 29.700 -0.161 0.000 1.004 150 E HN 0.418 nan 8.360 nan 0.000 0.431 151 I N 1.912 122.294 120.570 -0.313 0.000 2.396 151 I HA 0.159 4.123 4.170 -0.343 0.000 0.292 151 I C -0.010 175.904 176.117 -0.338 0.000 0.999 151 I CA -0.603 60.475 61.300 -0.369 0.000 1.310 151 I CB 1.115 38.849 38.000 -0.444 0.000 1.404 151 I HN 0.279 nan 8.210 nan 0.000 0.496 152 D N 6.498 126.849 120.400 -0.083 0.000 2.383 152 D HA 0.001 4.435 4.640 -0.343 0.000 0.245 152 D C 0.576 177.001 176.300 0.209 0.000 1.263 152 D CA 0.083 54.106 54.000 0.038 0.000 0.936 152 D CB 0.289 41.155 40.800 0.109 0.000 1.053 152 D HN 0.534 nan 8.370 nan 0.000 0.507 153 Y N 2.643 123.007 120.300 0.106 0.000 2.556 153 Y HA -0.122 4.222 4.550 -0.343 0.000 0.290 153 Y C 2.078 178.057 175.900 0.132 0.000 1.149 153 Y CA 0.681 58.862 58.100 0.135 0.000 1.329 153 Y CB -0.190 38.334 38.460 0.108 0.000 0.975 153 Y HN 0.403 nan 8.280 nan 0.000 0.561 154 K N -0.556 119.988 120.400 0.240 0.000 2.167 154 K HA -0.087 4.027 4.320 -0.343 0.000 0.203 154 K C 1.204 177.877 176.600 0.121 0.000 1.052 154 K CA 1.232 57.610 56.287 0.152 0.000 0.956 154 K CB 0.103 32.663 32.500 0.099 0.000 0.735 154 K HN 0.180 nan 8.250 nan 0.000 0.451 155 D N -0.039 120.444 120.400 0.138 0.000 2.269 155 D HA 0.012 4.447 4.640 -0.343 0.000 0.220 155 D C -0.050 176.218 176.300 -0.053 0.000 0.962 155 D CA 0.705 54.714 54.000 0.016 0.000 0.884 155 D CB 0.094 40.888 40.800 -0.011 0.000 1.023 155 D HN -0.043 nan 8.370 nan 0.000 0.484 156 F N 2.188 122.213 119.950 0.125 0.000 2.404 156 F HA 0.206 4.524 4.527 -0.349 0.000 0.359 156 F C 0.598 176.557 175.800 0.265 0.000 1.134 156 F CA -0.470 57.636 58.000 0.178 0.000 1.160 156 F CB 0.595 39.679 39.000 0.140 0.000 1.186 156 F HN -0.511 nan 8.300 nan 0.000 0.526 157 K N 4.356 124.917 120.400 0.269 0.000 2.227 157 K HA 0.308 4.423 4.320 -0.343 0.000 0.280 157 K C -0.603 176.052 176.600 0.092 0.000 1.041 157 K CA -1.009 55.378 56.287 0.167 0.000 0.905 157 K CB 1.564 34.103 32.500 0.064 0.000 1.068 157 K HN 0.445 nan 8.250 nan 0.000 0.470 158 L N 4.227 125.416 121.223 -0.057 0.000 2.462 158 L HA 0.134 4.269 4.340 -0.343 0.000 0.272 158 L C -0.509 176.219 176.870 -0.235 0.000 1.166 158 L CA 0.226 54.794 54.840 -0.453 0.000 0.880 158 L CB -0.068 41.700 42.059 -0.484 0.000 1.142 158 L HN 0.487 nan 8.230 nan 0.000 0.473 159 L N 4.494 125.581 121.223 -0.226 0.000 2.395 159 L HA 0.307 4.442 4.340 -0.343 0.000 0.269 159 L C 1.487 178.304 176.870 -0.089 0.000 1.133 159 L CA -0.016 54.768 54.840 -0.093 0.000 0.812 159 L CB 1.041 43.085 42.059 -0.025 0.000 1.125 159 L HN 0.818 nan 8.230 nan 0.000 0.452 160 T N -2.494 112.038 114.554 -0.038 0.000 3.067 160 T HA 0.055 4.200 4.350 -0.343 0.000 0.257 160 T C 0.337 175.042 174.700 0.008 0.000 1.105 160 T CA 0.110 62.193 62.100 -0.028 0.000 1.104 160 T CB 0.147 69.001 68.868 -0.024 0.000 0.925 160 T HN 0.709 nan 8.240 nan 0.000 0.498 161 E N -0.921 119.303 120.200 0.041 0.000 2.375 161 E HA 0.467 4.612 4.350 -0.343 0.000 0.280 161 E C -2.303 174.396 176.600 0.165 0.000 0.972 161 E CA -1.050 55.399 56.400 0.083 0.000 0.782 161 E CB 1.948 31.678 29.700 0.049 0.000 1.229 161 E HN 0.224 nan 8.360 nan 0.000 0.439 162 Y N 2.629 122.952 120.300 0.040 0.000 2.442 162 Y HA 0.366 4.934 4.550 0.031 0.000 0.330 162 Y C -2.518 173.434 175.900 0.087 0.000 1.100 162 Y CA -1.829 56.311 58.100 0.068 0.000 1.034 162 Y CB 2.002 40.520 38.460 0.098 0.000 1.285 162 Y HN 0.360 nan 8.280 nan 0.000 0.440 163 P HA 0.172 nan 4.420 nan 0.000 0.258 163 P C 0.613 177.914 177.300 0.002 0.000 1.187 163 P CA 1.851 64.853 63.100 -0.164 0.000 0.767 163 P CB 0.422 31.951 31.700 -0.284 0.000 0.770 164 G N 1.866 110.711 108.800 0.074 0.000 2.175 164 G HA2 -0.181 3.573 3.960 -0.343 0.000 0.244 164 G HA3 -0.181 3.573 3.960 -0.343 0.000 0.244 164 G C -0.158 174.849 174.900 0.178 0.000 0.982 164 G CA -0.219 44.950 45.100 0.116 0.000 0.641 164 G HN 0.544 nan 8.290 nan 0.000 0.527 165 V N 2.531 122.580 119.914 0.225 0.000 2.334 165 V HA 0.472 4.387 4.120 -0.343 0.000 0.281 165 V C -1.571 174.618 176.094 0.158 0.000 1.016 165 V CA -1.627 60.800 62.300 0.211 0.000 0.832 165 V CB 1.552 33.582 31.823 0.344 0.000 0.999 165 V HN 0.170 nan 8.190 nan 0.000 0.439 166 P HA 0.090 nan 4.420 nan 0.000 0.264 166 P C 0.511 177.919 177.300 0.180 0.000 1.179 166 P CA 0.187 63.381 63.100 0.156 0.000 0.763 166 P CB 0.899 32.722 31.700 0.204 0.000 0.806 167 A N 2.687 125.575 122.820 0.113 0.000 1.924 167 A HA 0.028 4.143 4.320 -0.343 0.000 0.211 167 A C 0.624 178.238 177.584 0.049 0.000 1.198 167 A CA 0.613 52.700 52.037 0.083 0.000 0.657 167 A CB -0.421 18.610 19.000 0.052 0.000 0.852 167 A HN 0.537 nan 8.150 nan 0.000 0.454 168 D N -0.186 120.230 120.400 0.027 0.000 2.377 168 D HA 0.274 4.709 4.640 -0.343 0.000 0.245 168 D C 0.211 176.472 176.300 -0.064 0.000 1.196 168 D CA -0.260 53.730 54.000 -0.017 0.000 0.962 168 D CB 0.419 41.205 40.800 -0.024 0.000 1.127 168 D HN 0.227 nan 8.370 nan 0.000 0.471 169 I N 1.194 121.704 120.570 -0.099 0.000 2.618 169 I HA -0.090 3.874 4.170 -0.343 0.000 0.284 169 I C 0.837 176.804 176.117 -0.250 0.000 1.146 169 I CA 0.163 61.358 61.300 -0.174 0.000 1.425 169 I CB 0.164 38.085 38.000 -0.132 0.000 1.383 169 I HN 0.005 nan 8.210 nan 0.000 0.562 170 Q N 5.949 125.466 119.800 -0.471 0.000 2.248 170 Q HA 0.543 4.678 4.340 -0.343 0.000 0.263 170 Q C -0.710 174.894 176.000 -0.660 0.000 1.007 170 Q CA -0.584 54.842 55.803 -0.627 0.000 0.877 170 Q CB 2.777 30.887 28.738 -1.047 0.000 1.315 170 Q HN 0.578 nan 8.270 nan 0.000 0.454 171 E N 0.503 120.440 120.200 -0.437 0.000 2.356 171 E HA 0.453 4.597 4.350 -0.343 0.000 0.275 171 E C -1.726 174.814 176.600 -0.099 0.000 0.904 171 E CA -0.277 55.982 56.400 -0.236 0.000 0.757 171 E CB 2.136 31.768 29.700 -0.114 0.000 1.232 171 E HN 0.607 nan 8.360 nan 0.000 0.442 172 E N 3.337 123.540 120.200 0.005 0.000 2.422 172 E HA 0.116 4.261 4.350 -0.343 0.000 0.289 172 E C -1.266 175.367 176.600 0.054 0.000 0.985 172 E CA -0.407 56.034 56.400 0.067 0.000 0.812 172 E CB 0.865 30.670 29.700 0.176 0.000 1.226 172 E HN 0.611 nan 8.360 nan 0.000 0.419 173 D N 3.091 123.514 120.400 0.038 0.000 2.751 173 D HA -0.231 4.204 4.640 -0.343 0.000 0.233 173 D C 0.726 177.030 176.300 0.007 0.000 1.149 173 D CA 1.767 55.782 54.000 0.027 0.000 0.682 173 D CB -1.233 39.588 40.800 0.035 0.000 1.068 173 D HN 1.099 nan 8.370 nan 0.000 0.429 174 G N -0.967 107.833 108.800 -0.001 0.000 2.162 174 G HA2 -0.310 3.444 3.960 -0.343 0.000 0.260 174 G HA3 -0.310 3.444 3.960 -0.343 0.000 0.260 174 G C 0.261 175.128 174.900 -0.054 0.000 0.976 174 G CA 0.437 45.529 45.100 -0.013 0.000 0.655 174 G HN 0.473 nan 8.290 nan 0.000 0.533 175 I N 0.648 121.174 120.570 -0.074 0.000 2.412 175 I HA 0.426 4.390 4.170 -0.343 0.000 0.296 175 I C 0.457 176.578 176.117 0.007 0.000 0.987 175 I CA -0.827 60.364 61.300 -0.181 0.000 1.180 175 I CB 1.495 39.405 38.000 -0.150 0.000 1.340 175 I HN 0.193 nan 8.210 nan 0.000 0.455 176 Q N 5.437 125.341 119.800 0.174 0.000 2.235 176 Q HA 0.625 4.760 4.340 -0.343 0.000 0.256 176 Q C -1.496 174.581 176.000 0.127 0.000 0.951 176 Q CA -0.616 55.233 55.803 0.076 0.000 0.890 176 Q CB 2.633 31.416 28.738 0.075 0.000 1.279 176 Q HN 0.575 nan 8.270 nan 0.000 0.444 177 Y N -1.626 118.591 120.300 -0.137 0.000 2.638 177 Y HA 0.640 4.982 4.550 -0.348 0.000 0.335 177 Y C -1.603 174.099 175.900 -0.330 0.000 1.155 177 Y CA -1.477 56.475 58.100 -0.247 0.000 1.046 177 Y CB 1.214 39.457 38.460 -0.361 0.000 1.303 177 Y HN 0.538 nan 8.280 nan 0.000 0.460 178 K N 0.876 121.189 120.400 -0.145 0.000 2.469 178 K HA 0.701 4.815 4.320 -0.343 0.000 0.254 178 K C -2.140 174.325 176.600 -0.224 0.000 0.939 178 K CA -0.672 55.477 56.287 -0.230 0.000 0.812 178 K CB 2.077 34.508 32.500 -0.115 0.000 1.301 178 K HN 0.480 nan 8.250 nan 0.000 0.433 179 F N 1.389 121.356 119.950 0.027 0.000 2.385 179 F HA 0.392 4.727 4.527 -0.320 0.000 0.336 179 F C 0.028 175.843 175.800 0.025 0.000 1.100 179 F CA -0.203 57.808 58.000 0.019 0.000 1.116 179 F CB 1.420 40.395 39.000 -0.042 0.000 1.166 179 F HN 0.536 nan 8.300 nan 0.000 0.511 180 E N 1.242 121.583 120.200 0.234 0.000 2.356 180 E HA 0.617 4.761 4.350 -0.343 0.000 0.275 180 E C -1.695 174.899 176.600 -0.009 0.000 0.904 180 E CA -0.993 55.429 56.400 0.036 0.000 0.757 180 E CB 2.965 32.639 29.700 -0.042 0.000 1.232 180 E HN 0.241 nan 8.360 nan 0.000 0.442 181 V N 2.452 122.230 119.914 -0.226 0.000 2.444 181 V HA 0.386 4.300 4.120 -0.343 0.000 0.294 181 V C -1.287 174.578 176.094 -0.382 0.000 1.022 181 V CA -0.826 61.238 62.300 -0.393 0.000 0.850 181 V CB 0.391 31.831 31.823 -0.638 0.000 0.992 181 V HN 0.562 nan 8.190 nan 0.000 0.426 182 Y N 2.628 122.839 120.300 -0.149 0.000 2.446 182 Y HA 0.707 5.053 4.550 -0.340 0.000 0.338 182 Y C 0.197 176.143 175.900 0.075 0.000 1.055 182 Y CA -0.698 57.426 58.100 0.040 0.000 1.101 182 Y CB 1.836 40.409 38.460 0.189 0.000 1.221 182 Y HN 0.627 nan 8.280 nan 0.000 0.460 183 Q N 2.848 122.791 119.800 0.239 0.000 2.285 183 Q HA 0.379 4.513 4.340 -0.343 0.000 0.269 183 Q C -1.644 174.313 176.000 -0.071 0.000 1.030 183 Q CA -1.001 54.853 55.803 0.084 0.000 0.788 183 Q CB 1.754 30.509 28.738 0.029 0.000 1.266 183 Q HN 0.689 nan 8.270 nan 0.000 0.438 184 K N 2.386 122.630 120.400 -0.260 0.000 2.274 184 K HA 0.486 4.601 4.320 -0.343 0.000 0.262 184 K C -1.353 175.134 176.600 -0.188 0.000 0.961 184 K CA -0.453 55.555 56.287 -0.466 0.000 0.833 184 K CB 1.610 33.508 32.500 -1.004 0.000 1.102 184 K HN 0.588 nan 8.250 nan 0.000 0.436 185 S N 2.976 118.594 115.700 -0.136 0.000 2.438 185 S HA 0.384 4.648 4.470 -0.343 0.000 0.316 185 S C -0.414 174.150 174.600 -0.060 0.000 1.084 185 S CA -0.766 57.395 58.200 -0.066 0.000 1.107 185 S CB 1.178 64.356 63.200 -0.038 0.000 0.981 185 S HN 0.419 nan 8.310 nan 0.000 0.466 186 V N 0.000 119.890 119.914 -0.039 0.000 2.409 186 V HA 0.000 3.914 4.120 -0.343 0.000 0.244 186 V CA 0.000 62.284 62.300 -0.027 0.000 1.235 186 V CB 0.000 31.811 31.823 -0.020 0.000 1.184 186 V HN 0.000 nan 8.190 nan 0.000 0.556