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 1f3a_1_A DATA FIRST_RESID 1 DATA SEQUENCE AGKPVLHYFN ARGRMECIRW LLAAAGVEFE EKFIQSPEDL EKLKKDGNLM DATA SEQUENCE FDQVPMVEID GMKLAQTRAI LNYIATKYDL YGKDMKERAL IDMYSEGILD DATA SEQUENCE LTEMIGQLVL CPPDQREAKT ALAKDRTKNR YLPAFEKVLK SHGQDYLVGN DATA SEQUENCE RLTRVDIHLL EVLLYVEEFD ASLLTPFPLL KAFKSRISSL PNVKKFLQPG DATA SEQUENCE SQRKPPMDAK QIQEARKAFK I 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.605 177.584 0.035 0.000 1.274 1 A CA 0.000 52.055 52.037 0.030 0.000 0.836 1 A CB 0.000 19.020 19.000 0.033 0.000 0.831 2 G N -0.169 108.654 108.800 0.038 0.000 2.542 2 G HA2 0.477 4.438 3.960 0.002 0.000 0.208 2 G HA3 0.477 4.438 3.960 0.002 0.000 0.208 2 G C -0.139 174.795 174.900 0.056 0.000 1.976 2 G CA 0.090 45.213 45.100 0.040 0.000 0.722 2 G HN 0.648 nan 8.290 nan 0.000 0.798 3 K N 1.177 121.608 120.400 0.051 0.000 2.118 3 K HA 0.430 4.752 4.320 0.002 0.000 0.264 3 K C -2.590 174.064 176.600 0.090 0.000 1.000 3 K CA -1.387 54.942 56.287 0.071 0.000 0.929 3 K CB 1.438 33.967 32.500 0.049 0.000 1.021 3 K HN 0.054 nan 8.250 nan 0.000 0.463 4 P HA 0.052 nan 4.420 nan 0.000 0.271 4 P C -1.093 176.271 177.300 0.107 0.000 1.218 4 P CA -0.267 62.905 63.100 0.120 0.000 0.780 4 P CB 0.666 32.444 31.700 0.131 0.000 0.901 5 V N 4.625 124.581 119.914 0.070 0.000 2.378 5 V HA 0.279 4.400 4.120 0.002 0.000 0.288 5 V C 0.054 176.137 176.094 -0.018 0.000 1.016 5 V CA -0.529 61.776 62.300 0.009 0.000 0.840 5 V CB 1.011 32.833 31.823 -0.001 0.000 0.994 5 V HN 0.326 nan 8.190 nan 0.000 0.431 6 L N 4.981 126.155 121.223 -0.082 0.000 2.264 6 L HA 0.540 4.881 4.340 0.002 0.000 0.289 6 L C -0.091 176.664 176.870 -0.191 0.000 1.044 6 L CA -0.478 54.316 54.840 -0.077 0.000 0.807 6 L CB 0.500 42.510 42.059 -0.081 0.000 1.192 6 L HN 0.586 nan 8.230 nan 0.000 0.425 7 H N 4.220 123.295 119.070 0.008 0.000 2.597 7 H HA 0.419 4.976 4.556 0.002 0.000 0.303 7 H C -1.225 174.159 175.328 0.094 0.000 1.057 7 H CA -0.115 55.938 56.048 0.008 0.000 1.261 7 H CB 1.379 31.129 29.762 -0.019 0.000 1.397 7 H HN 0.523 nan 8.280 nan 0.000 0.461 8 Y N 1.949 122.210 120.300 -0.065 0.000 2.818 8 Y HA 0.161 4.712 4.550 0.001 0.000 0.341 8 Y C -1.304 174.532 175.900 -0.106 0.000 1.283 8 Y CA -1.246 56.764 58.100 -0.149 0.000 1.075 8 Y CB 0.813 39.286 38.460 0.021 0.000 1.370 8 Y HN 0.278 nan 8.280 nan 0.000 0.448 9 F N 1.551 121.267 119.950 -0.390 0.000 2.440 9 F HA 0.186 4.714 4.527 0.002 0.000 0.323 9 F C 0.914 176.816 175.800 0.170 0.000 1.192 9 F CA -0.193 57.712 58.000 -0.158 0.000 1.252 9 F CB 0.243 38.978 39.000 -0.440 0.000 1.214 9 F HN 0.397 nan 8.300 nan 0.000 0.578 10 N N 1.366 120.174 118.700 0.180 0.000 2.968 10 N HA 0.486 5.227 4.740 0.002 0.000 0.271 10 N C -1.148 174.362 175.510 -0.001 0.000 1.174 10 N CA 0.130 53.057 53.050 -0.205 0.000 1.096 10 N CB -0.393 37.667 38.487 -0.712 0.000 1.403 10 N HN 0.744 nan 8.380 nan 0.000 0.522 11 A N 2.042 124.982 122.820 0.200 0.000 2.566 11 A HA 0.429 4.750 4.320 0.002 0.000 0.290 11 A C 0.592 178.348 177.584 0.287 0.000 1.071 11 A CA -0.696 51.452 52.037 0.185 0.000 0.658 11 A CB 0.774 19.861 19.000 0.145 0.000 1.285 11 A HN 0.397 nan 8.150 nan 0.000 0.427 12 R N 0.127 120.737 120.500 0.184 0.000 2.092 12 R HA 0.230 4.571 4.340 0.002 0.000 0.226 12 R C 1.733 178.132 176.300 0.166 0.000 1.140 12 R CA 2.115 58.309 56.100 0.158 0.000 0.910 12 R CB -0.665 29.671 30.300 0.059 0.000 0.822 12 R HN 1.856 nan 8.270 nan 0.000 0.433 13 G N 0.334 109.235 108.800 0.168 0.000 2.602 13 G HA2 -0.404 3.557 3.960 0.002 0.000 0.306 13 G HA3 -0.404 3.557 3.960 0.002 0.000 0.306 13 G C 0.362 175.271 174.900 0.015 0.000 1.301 13 G CA 0.882 46.101 45.100 0.198 0.000 0.974 13 G HN 0.454 nan 8.290 nan 0.000 0.547 14 R N -0.747 119.717 120.500 -0.061 0.000 2.297 14 R HA 0.284 4.626 4.340 0.002 0.000 0.197 14 R C 2.403 178.532 176.300 -0.285 0.000 0.943 14 R CA 0.973 56.998 56.100 -0.126 0.000 1.038 14 R CB -0.058 30.221 30.300 -0.034 0.000 0.957 14 R HN 0.388 nan 8.270 nan 0.000 0.484 15 M N 0.770 119.999 119.600 -0.618 0.000 2.447 15 M HA 0.017 4.498 4.480 0.002 0.000 0.264 15 M C 1.731 177.942 176.300 -0.149 0.000 1.095 15 M CA 1.403 56.408 55.300 -0.492 0.000 1.125 15 M CB 0.242 32.394 32.600 -0.746 0.000 1.389 15 M HN -0.123 nan 8.290 nan 0.000 0.459 16 E N -0.218 119.972 120.200 -0.018 0.000 2.085 16 E HA -0.202 4.149 4.350 0.002 0.000 0.194 16 E C 2.195 178.973 176.600 0.297 0.000 0.994 16 E CA 2.028 58.551 56.400 0.206 0.000 0.801 16 E CB -0.550 29.339 29.700 0.315 0.000 0.743 16 E HN 0.737 nan 8.360 nan 0.000 0.453 17 C N -0.505 118.912 119.300 0.195 0.000 2.419 17 C HA 0.007 4.468 4.460 0.002 0.000 0.281 17 C C 2.496 177.582 174.990 0.159 0.000 1.336 17 C CA 0.204 59.344 59.018 0.203 0.000 1.770 17 C CB -1.265 26.514 27.740 0.066 0.000 1.929 17 C HN 0.366 nan 8.230 nan 0.000 0.509 18 I N 1.167 121.758 120.570 0.036 0.000 2.333 18 I HA -0.091 4.080 4.170 0.002 0.000 0.246 18 I C 3.089 179.103 176.117 -0.171 0.000 1.106 18 I CA 1.269 62.535 61.300 -0.057 0.000 1.411 18 I CB -0.459 37.472 38.000 -0.114 0.000 1.082 18 I HN 0.227 nan 8.210 nan 0.000 0.420 19 R N -0.129 120.263 120.500 -0.181 0.000 2.091 19 R HA -0.223 4.118 4.340 0.002 0.000 0.238 19 R C 2.134 178.206 176.300 -0.380 0.000 1.136 19 R CA 1.983 57.878 56.100 -0.342 0.000 0.959 19 R CB -0.563 29.771 30.300 0.058 0.000 0.856 19 R HN 0.388 nan 8.270 nan 0.000 0.437 20 W N 0.688 121.830 121.300 -0.264 0.000 2.358 20 W HA -0.179 4.482 4.660 0.002 0.000 0.303 20 W C 2.098 178.404 176.519 -0.355 0.000 1.208 20 W CA 0.480 57.596 57.345 -0.383 0.000 1.274 20 W CB -0.297 29.129 29.460 -0.057 0.000 1.138 20 W HN 0.073 nan 8.180 nan 0.000 0.515 21 L N -0.127 121.113 121.223 0.027 0.000 2.056 21 L HA -0.128 4.213 4.340 0.002 0.000 0.207 21 L C 2.104 178.885 176.870 -0.147 0.000 1.078 21 L CA 1.797 56.605 54.840 -0.053 0.000 0.749 21 L CB -1.056 40.991 42.059 -0.020 0.000 0.901 21 L HN -0.015 nan 8.230 nan 0.000 0.433 22 L N -1.112 119.983 121.223 -0.212 0.000 2.093 22 L HA -0.166 4.175 4.340 0.002 0.000 0.208 22 L C 2.601 179.350 176.870 -0.200 0.000 1.085 22 L CA 1.135 55.835 54.840 -0.233 0.000 0.755 22 L CB -0.766 41.135 42.059 -0.263 0.000 0.904 22 L HN 0.333 nan 8.230 nan 0.000 0.435 23 A N -0.046 122.600 122.820 -0.290 0.000 1.877 23 A HA -0.177 4.144 4.320 0.002 0.000 0.216 23 A C 2.526 179.969 177.584 -0.234 0.000 1.186 23 A CA 1.692 53.515 52.037 -0.357 0.000 0.620 23 A CB -0.823 17.523 19.000 -1.090 0.000 0.822 23 A HN 0.387 nan 8.150 nan 0.000 0.443 24 A N -0.210 122.499 122.820 -0.185 0.000 1.940 24 A HA 0.136 4.457 4.320 0.002 0.000 0.219 24 A C 2.324 179.848 177.584 -0.100 0.000 1.176 24 A CA 2.020 54.017 52.037 -0.067 0.000 0.631 24 A CB -0.863 18.134 19.000 -0.005 0.000 0.814 24 A HN 1.157 nan 8.150 nan 0.000 0.446 25 A N -1.622 121.099 122.820 -0.164 0.000 2.235 25 A HA 0.393 4.714 4.320 0.002 0.000 0.208 25 A C 1.758 179.210 177.584 -0.219 0.000 1.172 25 A CA 1.189 53.098 52.037 -0.212 0.000 0.786 25 A CB -1.109 17.659 19.000 -0.387 0.000 0.804 25 A HN 1.960 nan 8.150 nan 0.000 0.479 26 G N -1.202 107.499 108.800 -0.166 0.000 2.198 26 G HA2 -0.167 3.794 3.960 0.002 0.000 0.257 26 G HA3 -0.167 3.794 3.960 0.002 0.000 0.257 26 G C -0.029 174.782 174.900 -0.149 0.000 1.042 26 G CA 0.247 45.272 45.100 -0.124 0.000 0.791 26 G HN 0.842 nan 8.290 nan 0.000 0.502 27 V N 0.641 120.440 119.914 -0.191 0.000 2.370 27 V HA 0.356 4.477 4.120 0.002 0.000 0.283 27 V C 0.609 176.704 176.094 0.002 0.000 1.023 27 V CA -0.821 61.381 62.300 -0.163 0.000 0.857 27 V CB 1.508 33.116 31.823 -0.359 0.000 0.985 27 V HN 0.440 nan 8.190 nan 0.000 0.443 28 E N 4.899 125.089 120.200 -0.016 0.000 2.338 28 E HA 0.497 4.848 4.350 0.002 0.000 0.272 28 E C -0.873 175.753 176.600 0.043 0.000 1.029 28 E CA -0.049 56.316 56.400 -0.059 0.000 0.872 28 E CB 1.067 30.714 29.700 -0.088 0.000 1.015 28 E HN 0.612 nan 8.360 nan 0.000 0.417 29 F N -0.961 118.959 119.950 -0.050 0.000 2.629 29 F HA 0.577 5.105 4.527 0.002 0.000 0.316 29 F C -0.498 175.269 175.800 -0.056 0.000 1.081 29 F CA -1.222 56.750 58.000 -0.046 0.000 0.954 29 F CB 1.147 40.118 39.000 -0.048 0.000 1.337 29 F HN 0.209 nan 8.300 nan 0.000 0.474 30 E N 0.185 120.456 120.200 0.117 0.000 2.235 30 E HA 0.519 4.870 4.350 0.002 0.000 0.265 30 E C -1.458 175.153 176.600 0.019 0.000 0.940 30 E CA -1.127 55.260 56.400 -0.020 0.000 0.819 30 E CB 2.416 32.081 29.700 -0.059 0.000 1.206 30 E HN 0.640 nan 8.360 nan 0.000 0.409 31 E N 1.142 121.234 120.200 -0.181 0.000 2.248 31 E HA 0.326 4.678 4.350 0.002 0.000 0.267 31 E C -1.060 175.160 176.600 -0.633 0.000 0.877 31 E CA -0.791 55.365 56.400 -0.406 0.000 0.759 31 E CB 2.102 31.439 29.700 -0.605 0.000 1.182 31 E HN 0.116 nan 8.360 nan 0.000 0.418 32 K N 2.900 122.939 120.400 -0.600 0.000 2.389 32 K HA 0.325 4.646 4.320 0.002 0.000 0.261 32 K C -0.937 175.448 176.600 -0.359 0.000 1.014 32 K CA -0.549 55.465 56.287 -0.456 0.000 0.920 32 K CB 0.763 33.026 32.500 -0.394 0.000 1.149 32 K HN 0.282 nan 8.250 nan 0.000 0.444 33 F N 2.269 122.215 119.950 -0.007 0.000 2.399 33 F HA 0.267 4.795 4.527 0.001 0.000 0.342 33 F C 1.017 176.834 175.800 0.027 0.000 1.106 33 F CA -0.729 57.285 58.000 0.023 0.000 1.196 33 F CB 0.446 39.484 39.000 0.063 0.000 1.163 33 F HN 0.271 nan 8.300 nan 0.000 0.547 34 I N 3.812 124.510 120.570 0.214 0.000 2.287 34 I HA 0.112 4.283 4.170 0.002 0.000 0.290 34 I C 0.869 177.192 176.117 0.342 0.000 1.069 34 I CA -0.094 61.295 61.300 0.149 0.000 1.237 34 I CB 0.787 38.680 38.000 -0.179 0.000 1.418 34 I HN 0.605 nan 8.210 nan 0.000 0.481 35 Q N 3.287 123.270 119.800 0.304 0.000 2.302 35 Q HA 0.081 4.422 4.340 0.002 0.000 0.202 35 Q C 0.650 176.799 176.000 0.249 0.000 0.936 35 Q CA 0.455 56.426 55.803 0.280 0.000 0.886 35 Q CB 0.520 29.355 28.738 0.161 0.000 0.986 35 Q HN 0.750 nan 8.270 nan 0.000 0.487 36 S N -0.825 114.970 115.700 0.158 0.000 2.651 36 S HA 0.401 4.872 4.470 0.002 0.000 0.279 36 S C -2.418 172.093 174.600 -0.148 0.000 1.148 36 S CA -1.310 56.749 58.200 -0.236 0.000 0.837 36 S CB 2.417 65.520 63.200 -0.162 0.000 1.138 36 S HN -0.245 nan 8.310 nan 0.000 0.478 37 P HA -0.017 nan 4.420 nan 0.000 0.222 37 P C 0.594 177.929 177.300 0.059 0.000 1.147 37 P CA 1.134 64.237 63.100 0.005 0.000 0.790 37 P CB -0.020 31.626 31.700 -0.091 0.000 0.780 38 E N -0.080 120.114 120.200 -0.011 0.000 2.152 38 E HA -0.122 4.229 4.350 0.002 0.000 0.192 38 E C 1.759 178.389 176.600 0.049 0.000 0.983 38 E CA 0.878 57.286 56.400 0.014 0.000 0.818 38 E CB -0.698 28.997 29.700 -0.009 0.000 0.758 38 E HN 0.211 nan 8.360 nan 0.000 0.467 39 D N 0.039 120.486 120.400 0.077 0.000 2.117 39 D HA -0.111 4.530 4.640 0.002 0.000 0.198 39 D C 1.851 178.213 176.300 0.105 0.000 0.982 39 D CA 0.586 54.645 54.000 0.099 0.000 0.828 39 D CB -0.128 40.757 40.800 0.140 0.000 0.967 39 D HN 0.089 nan 8.370 nan 0.000 0.464 40 L N 1.386 122.705 121.223 0.160 0.000 2.027 40 L HA -0.127 4.215 4.340 0.002 0.000 0.206 40 L C 2.009 178.929 176.870 0.083 0.000 1.074 40 L CA 1.711 56.628 54.840 0.128 0.000 0.745 40 L CB -0.513 41.687 42.059 0.235 0.000 0.898 40 L HN -0.163 nan 8.230 nan 0.000 0.433 41 E N 0.134 120.387 120.200 0.088 0.000 2.070 41 E HA -0.312 4.039 4.350 0.002 0.000 0.197 41 E C 2.208 178.828 176.600 0.034 0.000 1.004 41 E CA 1.510 57.944 56.400 0.056 0.000 0.805 41 E CB -0.296 29.434 29.700 0.049 0.000 0.744 41 E HN 0.524 nan 8.360 nan 0.000 0.451 42 K N 0.275 120.694 120.400 0.032 0.000 2.063 42 K HA -0.169 4.152 4.320 0.002 0.000 0.208 42 K C 2.216 178.818 176.600 0.002 0.000 1.048 42 K CA 0.849 57.147 56.287 0.018 0.000 0.928 42 K CB -0.164 32.350 32.500 0.023 0.000 0.713 42 K HN -0.004 nan 8.250 nan 0.000 0.442 43 L N 1.778 123.002 121.223 0.001 0.000 2.079 43 L HA -0.183 4.158 4.340 0.002 0.000 0.210 43 L C 1.984 178.829 176.870 -0.042 0.000 1.081 43 L CA 1.777 56.594 54.840 -0.038 0.000 0.752 43 L CB -0.290 41.742 42.059 -0.044 0.000 0.896 43 L HN 0.142 nan 8.230 nan 0.000 0.433 44 K N -1.100 119.291 120.400 -0.014 0.000 1.991 44 K HA -0.114 4.207 4.320 0.002 0.000 0.207 44 K C 2.019 178.610 176.600 -0.015 0.000 1.045 44 K CA 0.933 57.213 56.287 -0.011 0.000 0.937 44 K CB -0.213 32.296 32.500 0.015 0.000 0.720 44 K HN 0.055 nan 8.250 nan 0.000 0.438 45 K N 1.322 121.719 120.400 -0.005 0.000 2.173 45 K HA -0.168 4.153 4.320 0.002 0.000 0.207 45 K C 1.224 177.813 176.600 -0.017 0.000 1.046 45 K CA 1.355 57.638 56.287 -0.007 0.000 0.929 45 K CB -0.374 32.126 32.500 0.001 0.000 0.720 45 K HN 0.228 nan 8.250 nan 0.000 0.453 46 D N -0.220 120.166 120.400 -0.024 0.000 2.336 46 D HA 0.040 4.681 4.640 0.002 0.000 0.229 46 D C 0.887 177.160 176.300 -0.045 0.000 1.061 46 D CA 0.653 54.635 54.000 -0.031 0.000 0.875 46 D CB -0.014 40.767 40.800 -0.032 0.000 0.904 46 D HN 0.373 nan 8.370 nan 0.000 0.525 47 G N 1.569 110.340 108.800 -0.049 0.000 2.179 47 G HA2 -0.341 3.620 3.960 0.002 0.000 0.257 47 G HA3 -0.341 3.620 3.960 0.002 0.000 0.257 47 G C 1.028 175.877 174.900 -0.085 0.000 1.010 47 G CA 0.212 45.274 45.100 -0.063 0.000 0.736 47 G HN 0.254 nan 8.290 nan 0.000 0.513 48 N N -0.476 118.166 118.700 -0.097 0.000 2.422 48 N HA 0.130 4.871 4.740 0.002 0.000 0.181 48 N C 0.865 176.292 175.510 -0.138 0.000 1.080 48 N CA 0.485 53.458 53.050 -0.128 0.000 0.893 48 N CB 0.155 38.539 38.487 -0.172 0.000 0.973 48 N HN 0.506 nan 8.380 nan 0.000 0.456 49 L N 1.336 122.489 121.223 -0.116 0.000 2.301 49 L HA 0.331 4.672 4.340 0.002 0.000 0.278 49 L C 1.499 178.286 176.870 -0.137 0.000 1.022 49 L CA -0.280 54.501 54.840 -0.098 0.000 0.854 49 L CB 1.552 43.580 42.059 -0.052 0.000 1.226 49 L HN -0.031 nan 8.230 nan 0.000 0.429 50 M N 2.988 122.451 119.600 -0.228 0.000 2.116 50 M HA -0.226 4.255 4.480 0.002 0.000 0.255 50 M C 0.267 176.198 176.300 -0.614 0.000 1.075 50 M CA 2.483 57.494 55.300 -0.482 0.000 1.087 50 M CB 0.085 32.260 32.600 -0.709 0.000 1.340 50 M HN 0.457 nan 8.290 nan 0.000 0.402 51 F N 0.273 120.220 119.950 -0.005 0.000 2.791 51 F HA 0.253 4.782 4.527 0.003 0.000 0.308 51 F C 0.016 175.820 175.800 0.008 0.000 1.138 51 F CA -0.904 57.098 58.000 0.003 0.000 1.294 51 F CB -0.095 38.910 39.000 0.009 0.000 0.975 51 F HN 0.126 nan 8.300 nan 0.000 0.512 52 D N 1.067 121.522 120.400 0.091 0.000 2.811 52 D HA -0.227 4.414 4.640 0.002 0.000 0.231 52 D C 0.044 176.399 176.300 0.093 0.000 1.157 52 D CA 0.986 55.028 54.000 0.070 0.000 0.716 52 D CB -0.944 39.898 40.800 0.071 0.000 1.077 52 D HN 0.448 nan 8.370 nan 0.000 0.428 53 Q N -1.270 118.597 119.800 0.112 0.000 2.456 53 Q HA 0.707 5.048 4.340 0.002 0.000 0.283 53 Q C -0.175 175.886 176.000 0.101 0.000 1.084 53 Q CA -1.085 54.789 55.803 0.118 0.000 0.801 53 Q CB 2.982 31.811 28.738 0.151 0.000 1.434 53 Q HN 0.078 nan 8.270 nan 0.000 0.419 54 V N -2.418 117.565 119.914 0.114 0.000 3.074 54 V HA 0.678 4.799 4.120 0.002 0.000 0.314 54 V C -2.672 173.599 176.094 0.295 0.000 1.117 54 V CA -2.812 59.581 62.300 0.155 0.000 1.014 54 V CB 1.069 32.932 31.823 0.067 0.000 1.057 54 V HN 0.589 nan 8.190 nan 0.000 0.438 55 P HA 0.205 nan 4.420 nan 0.000 0.264 55 P C -0.648 176.724 177.300 0.119 0.000 1.183 55 P CA 0.280 63.490 63.100 0.184 0.000 0.763 55 P CB 0.185 31.878 31.700 -0.011 0.000 0.807 56 M N 3.296 122.969 119.600 0.122 0.000 2.378 56 M HA 0.401 4.882 4.480 0.002 0.000 0.289 56 M C -2.063 174.309 176.300 0.121 0.000 1.136 56 M CA -0.863 54.482 55.300 0.075 0.000 0.917 56 M CB 2.355 34.957 32.600 0.003 0.000 1.669 56 M HN 0.006 nan 8.290 nan 0.000 0.461 57 V N 4.024 123.983 119.914 0.076 0.000 2.531 57 V HA 0.405 4.526 4.120 0.002 0.000 0.301 57 V C -0.567 175.568 176.094 0.068 0.000 1.034 57 V CA -0.722 61.631 62.300 0.089 0.000 0.865 57 V CB 2.188 34.033 31.823 0.036 0.000 0.995 57 V HN 0.803 nan 8.190 nan 0.000 0.424 58 E N 5.002 125.267 120.200 0.109 0.000 2.089 58 E HA 0.585 4.936 4.350 0.002 0.000 0.284 58 E C -0.763 175.872 176.600 0.058 0.000 1.023 58 E CA -0.100 56.340 56.400 0.066 0.000 0.819 58 E CB 1.932 31.692 29.700 0.100 0.000 1.076 58 E HN 0.561 nan 8.360 nan 0.000 0.396 59 I N 2.489 123.077 120.570 0.029 0.000 2.644 59 I HA 0.107 4.279 4.170 0.002 0.000 0.291 59 I C -1.158 174.977 176.117 0.030 0.000 1.180 59 I CA -0.452 60.887 61.300 0.065 0.000 1.040 59 I CB 1.531 39.608 38.000 0.128 0.000 1.255 59 I HN 0.386 nan 8.210 nan 0.000 0.422 60 D N 5.777 126.220 120.400 0.072 0.000 2.708 60 D HA -0.194 4.447 4.640 0.002 0.000 0.236 60 D C 0.961 177.264 176.300 0.005 0.000 1.146 60 D CA 1.726 55.762 54.000 0.060 0.000 0.662 60 D CB -1.089 39.786 40.800 0.126 0.000 1.059 60 D HN 1.277 nan 8.370 nan 0.000 0.428 61 G N -1.457 107.342 108.800 -0.002 0.000 2.205 61 G HA2 -0.356 3.605 3.960 0.002 0.000 0.261 61 G HA3 -0.356 3.605 3.960 0.002 0.000 0.261 61 G C 0.421 175.294 174.900 -0.045 0.000 0.980 61 G CA 0.653 45.742 45.100 -0.018 0.000 0.632 61 G HN 0.447 nan 8.290 nan 0.000 0.533 62 M N -0.003 119.552 119.600 -0.075 0.000 2.444 62 M HA 0.472 4.953 4.480 0.002 0.000 0.319 62 M C 0.249 176.499 176.300 -0.083 0.000 1.183 62 M CA -0.342 54.895 55.300 -0.104 0.000 1.032 62 M CB 1.457 33.945 32.600 -0.186 0.000 1.569 62 M HN -0.077 nan 8.290 nan 0.000 0.468 63 K N 2.607 122.955 120.400 -0.087 0.000 2.432 63 K HA 0.353 4.674 4.320 0.002 0.000 0.226 63 K C -1.390 175.159 176.600 -0.086 0.000 1.057 63 K CA -0.540 55.698 56.287 -0.082 0.000 1.034 63 K CB 0.517 32.959 32.500 -0.097 0.000 1.561 63 K HN 0.383 nan 8.250 nan 0.000 0.492 64 L N 2.588 123.765 121.223 -0.076 0.000 2.283 64 L HA 0.306 4.647 4.340 0.002 0.000 0.287 64 L C -0.231 176.628 176.870 -0.018 0.000 1.073 64 L CA 0.125 54.925 54.840 -0.067 0.000 0.822 64 L CB 0.511 42.506 42.059 -0.107 0.000 1.186 64 L HN 0.556 nan 8.230 nan 0.000 0.436 65 A N 3.989 126.811 122.820 0.003 0.000 2.263 65 A HA 0.782 5.103 4.320 0.002 0.000 0.318 65 A C -0.668 176.972 177.584 0.093 0.000 1.111 65 A CA -0.382 51.689 52.037 0.056 0.000 0.901 65 A CB 0.670 19.716 19.000 0.077 0.000 1.280 65 A HN 0.662 nan 8.150 nan 0.000 0.503 66 Q N -0.569 119.300 119.800 0.115 0.000 2.476 66 Q HA -0.116 4.225 4.340 0.002 0.000 0.256 66 Q C 0.817 176.850 176.000 0.056 0.000 1.269 66 Q CA 0.795 56.656 55.803 0.096 0.000 0.627 66 Q CB -1.911 26.898 28.738 0.118 0.000 0.751 66 Q HN 1.089 nan 8.270 nan 0.000 0.317 67 T N 1.906 116.481 114.554 0.035 0.000 2.594 67 T HA -0.291 4.060 4.350 0.002 0.000 0.266 67 T C 1.674 176.380 174.700 0.010 0.000 1.070 67 T CA 2.144 64.247 62.100 0.006 0.000 1.166 67 T CB -0.053 68.806 68.868 -0.016 0.000 0.862 67 T HN 0.501 nan 8.240 nan 0.000 0.436 68 R N 0.962 121.469 120.500 0.013 0.000 2.120 68 R HA 0.088 4.429 4.340 0.002 0.000 0.234 68 R C 2.850 179.184 176.300 0.056 0.000 1.123 68 R CA 1.098 57.210 56.100 0.020 0.000 0.975 68 R CB -0.467 29.845 30.300 0.019 0.000 0.866 68 R HN 0.434 nan 8.270 nan 0.000 0.446 69 A N 1.354 124.213 122.820 0.066 0.000 1.898 69 A HA -0.121 4.200 4.320 0.002 0.000 0.216 69 A C 2.133 179.783 177.584 0.110 0.000 1.181 69 A CA 1.098 53.188 52.037 0.090 0.000 0.620 69 A CB -0.385 18.661 19.000 0.077 0.000 0.819 69 A HN 0.144 nan 8.150 nan 0.000 0.442 70 I N -0.272 120.348 120.570 0.082 0.000 2.142 70 I HA -0.279 3.892 4.170 0.002 0.000 0.240 70 I C 2.441 178.631 176.117 0.121 0.000 1.078 70 I CA 1.271 62.629 61.300 0.097 0.000 1.343 70 I CB -0.442 37.586 38.000 0.047 0.000 1.046 70 I HN 0.283 nan 8.210 nan 0.000 0.405 71 L N 0.567 121.830 121.223 0.067 0.000 2.013 71 L HA -0.276 4.066 4.340 0.002 0.000 0.212 71 L C 2.380 179.270 176.870 0.034 0.000 1.073 71 L CA 1.484 56.351 54.840 0.045 0.000 0.753 71 L CB -0.854 41.211 42.059 0.011 0.000 0.890 71 L HN 0.353 nan 8.230 nan 0.000 0.432 72 N N -0.830 117.916 118.700 0.077 0.000 2.120 72 N HA -0.240 4.501 4.740 0.002 0.000 0.188 72 N C 1.698 177.332 175.510 0.208 0.000 1.024 72 N CA 1.318 54.458 53.050 0.149 0.000 0.852 72 N CB -0.543 38.111 38.487 0.278 0.000 1.003 72 N HN 0.330 nan 8.380 nan 0.000 0.424 73 Y N 1.511 121.862 120.300 0.086 0.000 2.114 73 Y HA -0.040 4.511 4.550 0.002 0.000 0.284 73 Y C 2.200 178.133 175.900 0.054 0.000 1.143 73 Y CA 1.278 59.418 58.100 0.067 0.000 1.135 73 Y CB -0.445 38.040 38.460 0.042 0.000 0.980 73 Y HN -0.044 nan 8.280 nan 0.000 0.499 74 I N 0.026 120.658 120.570 0.104 0.000 2.163 74 I HA -0.385 3.786 4.170 0.002 0.000 0.243 74 I C 2.670 178.822 176.117 0.058 0.000 1.085 74 I CA 1.382 62.743 61.300 0.102 0.000 1.347 74 I CB -0.839 37.261 38.000 0.166 0.000 1.044 74 I HN 0.343 nan 8.210 nan 0.000 0.408 75 A N 0.220 123.039 122.820 -0.002 0.000 1.908 75 A HA -0.233 4.088 4.320 0.002 0.000 0.218 75 A C 2.383 179.989 177.584 0.036 0.000 1.181 75 A CA 2.620 54.627 52.037 -0.050 0.000 0.627 75 A CB -1.125 17.665 19.000 -0.350 0.000 0.818 75 A HN 0.408 nan 8.150 nan 0.000 0.445 76 T N -0.614 113.985 114.554 0.075 0.000 2.737 76 T HA -0.119 4.232 4.350 0.002 0.000 0.265 76 T C 1.993 176.590 174.700 -0.171 0.000 1.038 76 T CA 1.582 63.703 62.100 0.035 0.000 1.144 76 T CB -0.176 68.696 68.868 0.007 0.000 0.866 76 T HN 0.610 nan 8.240 nan 0.000 0.434 77 K N 0.249 120.409 120.400 -0.400 0.000 2.063 77 K HA -0.126 4.195 4.320 0.002 0.000 0.208 77 K C 0.571 176.793 176.600 -0.630 0.000 1.048 77 K CA 1.419 57.322 56.287 -0.641 0.000 0.928 77 K CB -0.133 31.768 32.500 -0.998 0.000 0.713 77 K HN 0.397 nan 8.250 nan 0.000 0.442 78 Y N 1.702 121.937 120.300 -0.108 0.000 2.811 78 Y HA 0.149 4.700 4.550 0.002 0.000 0.330 78 Y C -0.535 175.331 175.900 -0.057 0.000 1.081 78 Y CA -0.666 57.391 58.100 -0.072 0.000 1.408 78 Y CB 0.044 38.464 38.460 -0.067 0.000 1.235 78 Y HN 0.138 nan 8.280 nan 0.000 0.529 79 D N 0.481 120.892 120.400 0.018 0.000 2.733 79 D HA -0.238 4.403 4.640 0.002 0.000 0.232 79 D C 0.280 176.597 176.300 0.028 0.000 1.161 79 D CA 0.867 54.878 54.000 0.019 0.000 0.653 79 D CB -0.995 39.807 40.800 0.004 0.000 1.052 79 D HN 0.495 nan 8.370 nan 0.000 0.424 80 L N -0.677 120.571 121.223 0.042 0.000 2.965 80 L HA 0.079 4.420 4.340 0.002 0.000 0.254 80 L C 0.670 177.562 176.870 0.037 0.000 1.220 80 L CA -0.203 54.639 54.840 0.002 0.000 1.023 80 L CB 0.225 42.262 42.059 -0.037 0.000 1.355 80 L HN 0.016 nan 8.230 nan 0.000 0.545 81 Y N 0.812 121.093 120.300 -0.032 0.000 2.720 81 Y HA 0.478 5.029 4.550 0.001 0.000 0.268 81 Y C 1.068 176.951 175.900 -0.028 0.000 1.142 81 Y CA -0.526 57.560 58.100 -0.022 0.000 1.193 81 Y CB 0.095 38.542 38.460 -0.022 0.000 1.176 81 Y HN 0.212 nan 8.280 nan 0.000 0.542 82 G N 1.540 110.425 108.800 0.142 0.000 2.693 82 G HA2 -0.320 3.641 3.960 0.002 0.000 0.226 82 G HA3 -0.320 3.641 3.960 0.002 0.000 0.226 82 G C 0.752 175.660 174.900 0.013 0.000 1.354 82 G CA 0.099 45.234 45.100 0.059 0.000 0.873 82 G HN 0.447 nan 8.290 nan 0.000 0.562 83 K N -0.366 120.028 120.400 -0.010 0.000 2.380 83 K HA 0.423 4.744 4.320 0.002 0.000 0.198 83 K C 0.315 176.891 176.600 -0.040 0.000 1.070 83 K CA 1.149 57.422 56.287 -0.024 0.000 1.040 83 K CB 0.572 33.061 32.500 -0.019 0.000 0.903 83 K HN 0.911 nan 8.250 nan 0.000 0.549 84 D N -0.297 120.073 120.400 -0.050 0.000 2.665 84 D HA 0.032 4.673 4.640 0.002 0.000 0.287 84 D C 0.887 177.137 176.300 -0.083 0.000 1.266 84 D CA -0.803 53.160 54.000 -0.062 0.000 0.830 84 D CB 0.375 41.150 40.800 -0.042 0.000 1.356 84 D HN 0.015 nan 8.370 nan 0.000 0.437 85 M N -0.758 118.792 119.600 -0.083 0.000 2.279 85 M HA 0.007 4.488 4.480 0.002 0.000 0.264 85 M C 0.986 177.242 176.300 -0.073 0.000 1.062 85 M CA 0.923 56.166 55.300 -0.095 0.000 1.099 85 M CB -0.259 32.294 32.600 -0.079 0.000 1.394 85 M HN 0.147 nan 8.290 nan 0.000 0.426 86 K N 1.280 121.649 120.400 -0.053 0.000 2.031 86 K HA -0.048 4.273 4.320 0.002 0.000 0.205 86 K C 1.894 178.465 176.600 -0.047 0.000 1.049 86 K CA 1.648 57.910 56.287 -0.042 0.000 0.939 86 K CB -0.401 32.083 32.500 -0.028 0.000 0.717 86 K HN 0.609 nan 8.250 nan 0.000 0.438 87 E N 0.784 120.960 120.200 -0.041 0.000 2.077 87 E HA -0.151 4.200 4.350 0.002 0.000 0.193 87 E C 2.133 178.712 176.600 -0.034 0.000 0.989 87 E CA 0.894 57.274 56.400 -0.032 0.000 0.800 87 E CB -0.011 29.681 29.700 -0.012 0.000 0.746 87 E HN 0.236 nan 8.360 nan 0.000 0.452 88 R N 0.291 120.761 120.500 -0.051 0.000 2.120 88 R HA -0.092 4.249 4.340 0.002 0.000 0.234 88 R C 2.325 178.615 176.300 -0.017 0.000 1.123 88 R CA 0.883 56.959 56.100 -0.041 0.000 0.975 88 R CB -0.251 29.897 30.300 -0.253 0.000 0.866 88 R HN 0.094 nan 8.270 nan 0.000 0.446 89 A N 1.495 124.282 122.820 -0.055 0.000 1.877 89 A HA -0.136 4.185 4.320 0.002 0.000 0.216 89 A C 2.202 179.720 177.584 -0.109 0.000 1.186 89 A CA 1.137 53.141 52.037 -0.055 0.000 0.620 89 A CB -0.519 18.450 19.000 -0.052 0.000 0.822 89 A HN 0.159 nan 8.150 nan 0.000 0.443 90 L N -0.636 120.473 121.223 -0.191 0.000 2.017 90 L HA -0.172 4.169 4.340 0.002 0.000 0.208 90 L C 2.533 179.042 176.870 -0.602 0.000 1.073 90 L CA 1.304 55.850 54.840 -0.489 0.000 0.745 90 L CB -0.557 41.220 42.059 -0.471 0.000 0.894 90 L HN 0.369 nan 8.230 nan 0.000 0.432 91 I N -0.058 120.368 120.570 -0.240 0.000 2.208 91 I HA -0.334 3.837 4.170 0.002 0.000 0.245 91 I C 2.132 178.290 176.117 0.069 0.000 1.097 91 I CA 1.346 62.632 61.300 -0.023 0.000 1.363 91 I CB -0.393 37.700 38.000 0.154 0.000 1.051 91 I HN 0.310 nan 8.210 nan 0.000 0.413 92 D N 0.284 120.737 120.400 0.088 0.000 2.117 92 D HA -0.201 4.441 4.640 0.002 0.000 0.198 92 D C 2.091 178.449 176.300 0.096 0.000 0.982 92 D CA 1.227 55.300 54.000 0.121 0.000 0.828 92 D CB -0.221 40.651 40.800 0.120 0.000 0.967 92 D HN 0.312 nan 8.370 nan 0.000 0.464 93 M N -0.375 119.250 119.600 0.041 0.000 2.117 93 M HA -0.227 4.254 4.480 0.002 0.000 0.262 93 M C 1.785 178.252 176.300 0.279 0.000 1.065 93 M CA 1.363 56.727 55.300 0.106 0.000 1.114 93 M CB -0.044 32.592 32.600 0.058 0.000 1.361 93 M HN -0.050 nan 8.290 nan 0.000 0.408 94 Y N 0.339 120.743 120.300 0.172 0.000 2.181 94 Y HA -0.119 4.432 4.550 0.001 0.000 0.288 94 Y C 2.850 178.930 175.900 0.300 0.000 1.146 94 Y CA 1.372 59.657 58.100 0.307 0.000 1.164 94 Y CB -1.419 37.254 38.460 0.355 0.000 0.982 94 Y HN 0.345 nan 8.280 nan 0.000 0.515 95 S N -0.085 115.819 115.700 0.339 0.000 2.368 95 S HA -0.151 4.320 4.470 0.002 0.000 0.225 95 S C 1.855 176.504 174.600 0.082 0.000 1.030 95 S CA 1.189 59.485 58.200 0.161 0.000 0.999 95 S CB -0.140 63.116 63.200 0.092 0.000 0.844 95 S HN 0.411 nan 8.310 nan 0.000 0.459 96 E N 1.013 121.281 120.200 0.114 0.000 2.110 96 E HA -0.076 4.275 4.350 0.002 0.000 0.193 96 E C 2.293 178.965 176.600 0.119 0.000 0.988 96 E CA 1.062 57.511 56.400 0.081 0.000 0.804 96 E CB -0.751 29.000 29.700 0.086 0.000 0.745 96 E HN 0.564 nan 8.360 nan 0.000 0.458 97 G N 1.074 110.011 108.800 0.228 0.000 2.402 97 G HA2 -0.197 3.764 3.960 0.002 0.000 0.216 97 G HA3 -0.197 3.764 3.960 0.002 0.000 0.216 97 G C 1.770 176.771 174.900 0.169 0.000 1.162 97 G CA 0.459 45.747 45.100 0.313 0.000 0.777 97 G HN 0.195 nan 8.290 nan 0.000 0.539 98 I N 0.493 121.161 120.570 0.163 0.000 2.226 98 I HA -0.146 4.025 4.170 0.002 0.000 0.245 98 I C 2.682 178.732 176.117 -0.111 0.000 1.100 98 I CA 0.710 61.985 61.300 -0.042 0.000 1.374 98 I CB -0.169 37.770 38.000 -0.101 0.000 1.057 98 I HN 0.131 nan 8.210 nan 0.000 0.413 99 L N 0.039 121.211 121.223 -0.086 0.000 2.046 99 L HA -0.233 4.108 4.340 0.002 0.000 0.208 99 L C 2.165 178.973 176.870 -0.102 0.000 1.077 99 L CA 1.248 56.029 54.840 -0.098 0.000 0.747 99 L CB -0.805 41.203 42.059 -0.085 0.000 0.896 99 L HN 0.247 nan 8.230 nan 0.000 0.432 100 D N 0.192 120.537 120.400 -0.091 0.000 2.097 100 D HA -0.186 4.455 4.640 0.002 0.000 0.195 100 D C 2.040 178.184 176.300 -0.260 0.000 0.989 100 D CA 1.099 55.033 54.000 -0.110 0.000 0.827 100 D CB -0.214 40.584 40.800 -0.004 0.000 0.966 100 D HN 0.132 nan 8.370 nan 0.000 0.456 101 L N 0.827 121.751 121.223 -0.498 0.000 2.017 101 L HA -0.150 4.191 4.340 0.002 0.000 0.208 101 L C 2.088 178.786 176.870 -0.287 0.000 1.073 101 L CA 1.885 56.360 54.840 -0.609 0.000 0.745 101 L CB -1.136 40.491 42.059 -0.720 0.000 0.894 101 L HN -0.046 nan 8.230 nan 0.000 0.432 102 T N -0.182 114.258 114.554 -0.189 0.000 2.665 102 T HA -0.212 4.139 4.350 0.002 0.000 0.268 102 T C 1.692 176.314 174.700 -0.131 0.000 1.035 102 T CA 1.965 64.005 62.100 -0.100 0.000 1.151 102 T CB -0.322 68.527 68.868 -0.031 0.000 0.862 102 T HN 0.523 nan 8.240 nan 0.000 0.438 103 E N 0.640 120.766 120.200 -0.123 0.000 2.072 103 E HA -0.071 4.280 4.350 0.002 0.000 0.191 103 E C 2.213 178.741 176.600 -0.120 0.000 0.985 103 E CA 0.827 57.164 56.400 -0.106 0.000 0.801 103 E CB -0.272 29.383 29.700 -0.075 0.000 0.750 103 E HN 0.451 nan 8.360 nan 0.000 0.452 104 M N 0.820 120.340 119.600 -0.133 0.000 2.080 104 M HA -0.209 4.272 4.480 0.002 0.000 0.260 104 M C 2.109 178.297 176.300 -0.187 0.000 1.068 104 M CA 1.646 56.873 55.300 -0.122 0.000 1.109 104 M CB -0.037 32.503 32.600 -0.100 0.000 1.342 104 M HN 0.069 nan 8.290 nan 0.000 0.405 105 I N -0.418 119.991 120.570 -0.268 0.000 2.233 105 I HA -0.153 4.018 4.170 0.002 0.000 0.243 105 I C 2.570 178.492 176.117 -0.324 0.000 1.093 105 I CA 1.316 62.350 61.300 -0.443 0.000 1.380 105 I CB -0.998 36.693 38.000 -0.515 0.000 1.067 105 I HN 0.447 nan 8.210 nan 0.000 0.413 106 G N -0.076 108.582 108.800 -0.237 0.000 2.440 106 G HA2 -0.277 3.684 3.960 0.002 0.000 0.218 106 G HA3 -0.277 3.684 3.960 0.002 0.000 0.218 106 G C 1.564 176.381 174.900 -0.138 0.000 1.154 106 G CA 0.513 45.500 45.100 -0.188 0.000 0.767 106 G HN 0.400 nan 8.290 nan 0.000 0.552 107 Q N -0.305 119.423 119.800 -0.119 0.000 2.364 107 Q HA 0.110 4.451 4.340 0.002 0.000 0.209 107 Q C 2.531 178.488 176.000 -0.072 0.000 0.977 107 Q CA 0.252 56.005 55.803 -0.083 0.000 0.885 107 Q CB -0.198 28.500 28.738 -0.065 0.000 0.941 107 Q HN 0.481 nan 8.270 nan 0.000 0.464 108 L N -0.555 120.613 121.223 -0.091 0.000 2.081 108 L HA -0.203 4.138 4.340 0.002 0.000 0.212 108 L C 2.159 179.009 176.870 -0.034 0.000 1.080 108 L CA 0.753 55.559 54.840 -0.056 0.000 0.754 108 L CB -0.499 41.519 42.059 -0.068 0.000 0.893 108 L HN 0.117 nan 8.230 nan 0.000 0.433 109 V N 0.065 119.950 119.914 -0.048 0.000 3.026 109 V HA -0.182 3.939 4.120 0.002 0.000 0.265 109 V C 1.858 177.933 176.094 -0.032 0.000 1.121 109 V CA 1.009 63.288 62.300 -0.034 0.000 1.142 109 V CB -0.036 31.759 31.823 -0.048 0.000 0.730 109 V HN 0.328 nan 8.190 nan 0.000 0.503 110 L N -1.620 119.582 121.223 -0.035 0.000 2.664 110 L HA 0.214 4.555 4.340 0.002 0.000 0.233 110 L C 1.108 177.966 176.870 -0.020 0.000 1.113 110 L CA 0.344 55.166 54.840 -0.031 0.000 0.896 110 L CB -0.842 41.195 42.059 -0.037 0.000 1.163 110 L HN 0.329 nan 8.230 nan 0.000 0.497 111 C N 2.044 121.335 119.300 -0.015 0.000 2.657 111 C HA 0.175 4.636 4.460 0.002 0.000 0.420 111 C C -1.484 173.504 174.990 -0.003 0.000 1.323 111 C CA -0.768 58.246 59.018 -0.007 0.000 1.894 111 C CB -0.041 27.699 27.740 0.000 0.000 2.681 111 C HN 0.188 nan 8.230 nan 0.000 0.613 112 P HA 0.096 nan 4.420 nan 0.000 0.266 112 P C -1.607 175.696 177.300 0.005 0.000 1.195 112 P CA -0.741 62.360 63.100 0.001 0.000 0.768 112 P CB 0.095 31.796 31.700 0.002 0.000 0.838 113 P HA -0.230 nan 4.420 nan 0.000 0.217 113 P C 0.764 178.071 177.300 0.010 0.000 1.148 113 P CA 1.594 64.699 63.100 0.008 0.000 0.828 113 P CB -0.144 31.560 31.700 0.007 0.000 0.783 114 D N -0.678 119.728 120.400 0.009 0.000 2.347 114 D HA -0.137 4.504 4.640 0.002 0.000 0.215 114 D C 1.683 177.990 176.300 0.012 0.000 0.976 114 D CA 0.841 54.847 54.000 0.010 0.000 0.884 114 D CB -0.719 40.085 40.800 0.008 0.000 0.915 114 D HN 0.285 nan 8.370 nan 0.000 0.526 115 Q N -0.631 119.177 119.800 0.012 0.000 2.350 115 Q HA 0.201 4.542 4.340 0.002 0.000 0.225 115 Q C 2.031 178.043 176.000 0.020 0.000 0.878 115 Q CA -0.361 55.450 55.803 0.015 0.000 0.935 115 Q CB 0.592 29.337 28.738 0.011 0.000 1.099 115 Q HN 0.123 nan 8.270 nan 0.000 0.527 116 R N 1.512 122.025 120.500 0.021 0.000 2.103 116 R HA -0.210 4.131 4.340 0.002 0.000 0.242 116 R C 1.398 177.724 176.300 0.044 0.000 1.142 116 R CA 1.690 57.808 56.100 0.030 0.000 0.960 116 R CB 0.158 30.475 30.300 0.029 0.000 0.858 116 R HN 0.301 nan 8.270 nan 0.000 0.439 117 E N -0.338 119.886 120.200 0.038 0.000 2.051 117 E HA -0.179 4.172 4.350 0.002 0.000 0.192 117 E C 1.996 178.624 176.600 0.048 0.000 0.991 117 E CA 1.223 57.649 56.400 0.043 0.000 0.799 117 E CB -0.150 29.568 29.700 0.031 0.000 0.748 117 E HN 0.433 nan 8.360 nan 0.000 0.449 118 A N 1.860 124.703 122.820 0.038 0.000 1.865 118 A HA -0.222 4.099 4.320 0.002 0.000 0.217 118 A C 2.035 179.649 177.584 0.049 0.000 1.191 118 A CA 1.347 53.407 52.037 0.039 0.000 0.623 118 A CB -0.315 18.702 19.000 0.029 0.000 0.826 118 A HN -0.014 nan 8.150 nan 0.000 0.444 119 K N -0.721 119.706 120.400 0.046 0.000 2.063 119 K HA -0.132 4.189 4.320 0.002 0.000 0.208 119 K C 2.142 178.789 176.600 0.078 0.000 1.048 119 K CA 1.928 58.243 56.287 0.048 0.000 0.928 119 K CB -0.790 31.728 32.500 0.030 0.000 0.713 119 K HN 0.551 nan 8.250 nan 0.000 0.442 120 T N 1.094 115.711 114.554 0.104 0.000 2.777 120 T HA -0.110 4.241 4.350 0.002 0.000 0.266 120 T C 1.949 176.771 174.700 0.203 0.000 1.040 120 T CA 1.405 63.621 62.100 0.193 0.000 1.141 120 T CB -0.197 68.788 68.868 0.195 0.000 0.868 120 T HN 0.330 nan 8.240 nan 0.000 0.444 121 A N 1.179 124.072 122.820 0.122 0.000 1.933 121 A HA -0.017 4.304 4.320 0.002 0.000 0.218 121 A C 2.222 179.873 177.584 0.111 0.000 1.175 121 A CA 1.186 53.282 52.037 0.098 0.000 0.628 121 A CB -0.747 18.290 19.000 0.061 0.000 0.814 121 A HN 0.391 nan 8.150 nan 0.000 0.444 122 L N -0.254 121.030 121.223 0.101 0.000 2.027 122 L HA -0.028 4.313 4.340 0.002 0.000 0.206 122 L C 2.714 179.661 176.870 0.129 0.000 1.074 122 L CA 2.163 57.060 54.840 0.095 0.000 0.745 122 L CB -0.924 41.177 42.059 0.071 0.000 0.898 122 L HN 0.338 nan 8.230 nan 0.000 0.433 123 A N -0.738 122.169 122.820 0.146 0.000 1.908 123 A HA -0.257 4.064 4.320 0.002 0.000 0.218 123 A C 2.364 180.120 177.584 0.287 0.000 1.181 123 A CA 2.065 54.198 52.037 0.160 0.000 0.627 123 A CB -0.531 18.503 19.000 0.057 0.000 0.818 123 A HN 0.506 nan 8.150 nan 0.000 0.445 124 K N -0.706 119.905 120.400 0.351 0.000 2.057 124 K HA -0.154 4.167 4.320 0.002 0.000 0.206 124 K C 1.895 178.611 176.600 0.193 0.000 1.050 124 K CA 1.222 57.689 56.287 0.301 0.000 0.935 124 K CB -0.195 32.383 32.500 0.130 0.000 0.715 124 K HN 0.539 nan 8.250 nan 0.000 0.439 125 D N 1.020 121.509 120.400 0.149 0.000 2.092 125 D HA -0.178 4.464 4.640 0.002 0.000 0.193 125 D C 1.881 178.256 176.300 0.124 0.000 0.994 125 D CA 1.266 55.332 54.000 0.111 0.000 0.828 125 D CB 0.209 41.059 40.800 0.084 0.000 0.963 125 D HN -0.001 nan 8.370 nan 0.000 0.450 126 R N -0.017 120.572 120.500 0.148 0.000 2.096 126 R HA -0.060 4.281 4.340 0.002 0.000 0.235 126 R C 2.447 178.900 176.300 0.255 0.000 1.127 126 R CA 1.179 57.381 56.100 0.171 0.000 0.968 126 R CB -1.302 29.150 30.300 0.253 0.000 0.861 126 R HN 0.305 nan 8.270 nan 0.000 0.440 127 T N 2.121 116.842 114.554 0.277 0.000 2.708 127 T HA -0.155 4.196 4.350 0.002 0.000 0.266 127 T C 1.793 176.606 174.700 0.187 0.000 1.037 127 T CA 2.027 64.291 62.100 0.274 0.000 1.146 127 T CB -0.071 68.957 68.868 0.266 0.000 0.865 127 T HN 0.471 nan 8.240 nan 0.000 0.435 128 K N 0.598 121.112 120.400 0.190 0.000 2.243 128 K HA 0.111 4.432 4.320 0.002 0.000 0.201 128 K C 1.564 178.300 176.600 0.227 0.000 1.051 128 K CA 0.914 57.345 56.287 0.239 0.000 0.970 128 K CB 0.053 32.694 32.500 0.236 0.000 0.755 128 K HN 0.148 nan 8.250 nan 0.000 0.465 129 N N 0.419 119.196 118.700 0.128 0.000 2.322 129 N HA 0.031 4.772 4.740 0.002 0.000 0.181 129 N C 1.345 176.851 175.510 -0.007 0.000 1.088 129 N CA 0.423 53.518 53.050 0.075 0.000 0.885 129 N CB 0.705 39.220 38.487 0.048 0.000 1.013 129 N HN 0.262 nan 8.380 nan 0.000 0.472 130 R N -0.811 119.651 120.500 -0.064 0.000 2.196 130 R HA 0.203 4.545 4.340 0.002 0.000 0.186 130 R C 1.456 177.555 176.300 -0.336 0.000 1.163 130 R CA 0.344 56.291 56.100 -0.255 0.000 1.146 130 R CB -0.268 29.780 30.300 -0.420 0.000 1.113 130 R HN -0.093 nan 8.270 nan 0.000 0.513 131 Y N 1.071 121.346 120.300 -0.042 0.000 2.130 131 Y HA -0.029 4.521 4.550 0.001 0.000 0.287 131 Y C 2.078 177.934 175.900 -0.075 0.000 1.124 131 Y CA 1.451 59.528 58.100 -0.038 0.000 1.118 131 Y CB -0.460 38.041 38.460 0.068 0.000 0.994 131 Y HN -0.007 nan 8.280 nan 0.000 0.497 132 L N -0.404 120.796 121.223 -0.039 0.000 2.042 132 L HA -0.168 4.173 4.340 0.002 0.000 0.210 132 L C -0.517 176.051 176.870 -0.505 0.000 1.076 132 L CA 1.332 55.912 54.840 -0.433 0.000 0.749 132 L CB -1.812 39.636 42.059 -1.018 0.000 0.893 132 L HN 0.188 nan 8.230 nan 0.000 0.432 133 P HA -0.175 nan 4.420 nan 0.000 0.216 133 P C 1.508 178.736 177.300 -0.120 0.000 1.150 133 P CA 1.766 64.869 63.100 0.006 0.000 0.837 133 P CB -0.012 31.748 31.700 0.101 0.000 0.786 134 A N -1.391 121.285 122.820 -0.240 0.000 1.908 134 A HA -0.197 4.124 4.320 0.002 0.000 0.218 134 A C 1.881 179.151 177.584 -0.523 0.000 1.181 134 A CA 1.615 53.411 52.037 -0.401 0.000 0.627 134 A CB -1.767 16.899 19.000 -0.556 0.000 0.818 134 A HN 0.100 nan 8.150 nan 0.000 0.445 135 F N -0.482 119.319 119.950 -0.248 0.000 2.293 135 F HA 0.036 4.564 4.527 0.001 0.000 0.297 135 F C 2.253 177.882 175.800 -0.285 0.000 1.089 135 F CA 1.250 59.054 58.000 -0.326 0.000 1.377 135 F CB -0.383 38.415 39.000 -0.337 0.000 1.051 135 F HN 0.314 nan 8.300 nan 0.000 0.511 136 E N 1.155 121.317 120.200 -0.063 0.000 2.051 136 E HA -0.241 4.110 4.350 0.002 0.000 0.192 136 E C 2.189 178.752 176.600 -0.062 0.000 0.991 136 E CA 1.633 58.026 56.400 -0.011 0.000 0.799 136 E CB -0.201 29.586 29.700 0.146 0.000 0.748 136 E HN 0.277 nan 8.360 nan 0.000 0.449 137 K N -0.317 120.026 120.400 -0.095 0.000 2.063 137 K HA -0.138 4.183 4.320 0.002 0.000 0.208 137 K C 1.992 178.483 176.600 -0.183 0.000 1.048 137 K CA 1.598 57.814 56.287 -0.118 0.000 0.928 137 K CB -0.162 32.265 32.500 -0.122 0.000 0.713 137 K HN 0.087 nan 8.250 nan 0.000 0.442 138 V N 1.739 121.507 119.914 -0.244 0.000 2.287 138 V HA -0.279 3.842 4.120 0.002 0.000 0.248 138 V C 2.345 178.155 176.094 -0.473 0.000 1.053 138 V CA 1.802 63.927 62.300 -0.292 0.000 1.027 138 V CB -0.414 31.207 31.823 -0.337 0.000 0.646 138 V HN 0.325 nan 8.190 nan 0.000 0.447 139 L N -0.363 120.662 121.223 -0.331 0.000 2.017 139 L HA -0.205 4.136 4.340 0.002 0.000 0.208 139 L C 2.585 179.288 176.870 -0.278 0.000 1.073 139 L CA 1.995 56.658 54.840 -0.295 0.000 0.745 139 L CB -0.606 41.389 42.059 -0.107 0.000 0.894 139 L HN 0.277 nan 8.230 nan 0.000 0.432 140 K N 0.130 120.425 120.400 -0.174 0.000 2.097 140 K HA -0.189 4.132 4.320 0.002 0.000 0.206 140 K C 2.389 178.917 176.600 -0.121 0.000 1.049 140 K CA 1.506 57.733 56.287 -0.100 0.000 0.933 140 K CB -0.038 32.429 32.500 -0.056 0.000 0.717 140 K HN 0.353 nan 8.250 nan 0.000 0.442 141 S N 0.525 116.110 115.700 -0.193 0.000 2.370 141 S HA -0.218 4.253 4.470 0.002 0.000 0.226 141 S C 1.751 176.320 174.600 -0.052 0.000 1.033 141 S CA 1.647 59.772 58.200 -0.126 0.000 1.011 141 S CB -0.617 62.510 63.200 -0.122 0.000 0.852 141 S HN 0.715 nan 8.310 nan 0.000 0.457 142 H N -1.455 117.636 119.070 0.035 0.000 2.827 142 H HA 0.551 5.108 4.556 0.002 0.000 0.269 142 H C 1.469 176.820 175.328 0.039 0.000 1.031 142 H CA -0.351 55.723 56.048 0.042 0.000 1.202 142 H CB -0.659 29.139 29.762 0.060 0.000 1.511 142 H HN 0.479 nan 8.280 nan 0.000 0.517 143 G N 0.654 109.589 108.800 0.225 0.000 2.212 143 G HA2 -0.356 3.605 3.960 0.002 0.000 0.267 143 G HA3 -0.356 3.605 3.960 0.002 0.000 0.267 143 G C 0.002 175.051 174.900 0.248 0.000 1.002 143 G CA 0.753 45.967 45.100 0.190 0.000 0.729 143 G HN 0.621 nan 8.290 nan 0.000 0.517 144 Q N -0.905 119.165 119.800 0.450 0.000 2.199 144 Q HA 0.429 4.770 4.340 0.002 0.000 0.232 144 Q C 0.671 176.743 176.000 0.121 0.000 0.969 144 Q CA -0.701 55.184 55.803 0.137 0.000 0.925 144 Q CB 0.699 29.366 28.738 -0.119 0.000 1.198 144 Q HN 0.082 nan 8.270 nan 0.000 0.494 145 D N -0.502 119.886 120.400 -0.020 0.000 2.219 145 D HA -0.063 4.578 4.640 0.002 0.000 0.205 145 D C -0.346 175.769 176.300 -0.308 0.000 0.970 145 D CA 1.456 55.329 54.000 -0.213 0.000 0.851 145 D CB 0.200 40.729 40.800 -0.452 0.000 0.943 145 D HN 0.280 nan 8.370 nan 0.000 0.488 146 Y N -0.946 119.458 120.300 0.173 0.000 2.598 146 Y HA 0.325 4.876 4.550 0.002 0.000 0.340 146 Y C 1.272 177.304 175.900 0.220 0.000 1.038 146 Y CA -0.885 57.350 58.100 0.225 0.000 1.100 146 Y CB 1.166 39.701 38.460 0.126 0.000 1.281 146 Y HN -0.362 nan 8.280 nan 0.000 0.488 147 L N 0.423 121.903 121.223 0.429 0.000 2.056 147 L HA -0.014 4.327 4.340 0.002 0.000 0.207 147 L C -0.251 176.890 176.870 0.452 0.000 1.078 147 L CA 1.047 56.121 54.840 0.390 0.000 0.749 147 L CB -0.157 42.088 42.059 0.310 0.000 0.901 147 L HN 0.288 nan 8.230 nan 0.000 0.433 148 V N -0.817 119.281 119.914 0.307 0.000 2.577 148 V HA 0.542 4.663 4.120 0.002 0.000 0.303 148 V C 0.634 176.782 176.094 0.090 0.000 1.042 148 V CA -0.232 62.187 62.300 0.198 0.000 0.872 148 V CB 1.205 33.120 31.823 0.153 0.000 0.998 148 V HN 0.409 nan 8.190 nan 0.000 0.423 149 G N 4.452 113.273 108.800 0.035 0.000 2.153 149 G HA2 -0.324 3.637 3.960 0.002 0.000 0.252 149 G HA3 -0.324 3.637 3.960 0.002 0.000 0.252 149 G C 0.537 175.440 174.900 0.005 0.000 0.994 149 G CA 0.689 45.794 45.100 0.008 0.000 0.698 149 G HN 1.505 nan 8.290 nan 0.000 0.521 150 N N -1.160 117.544 118.700 0.007 0.000 2.716 150 N HA -0.219 4.522 4.740 0.002 0.000 0.250 150 N C 0.122 175.716 175.510 0.141 0.000 1.033 150 N CA 2.232 55.330 53.050 0.080 0.000 0.727 150 N CB -0.670 37.828 38.487 0.019 0.000 0.950 150 N HN 1.268 nan 8.380 nan 0.000 0.541 151 R N -0.283 120.243 120.500 0.042 0.000 2.634 151 R HA 0.350 4.691 4.340 0.002 0.000 0.263 151 R C -1.276 174.605 176.300 -0.699 0.000 1.060 151 R CA -0.842 55.088 56.100 -0.283 0.000 0.898 151 R CB 0.372 30.593 30.300 -0.131 0.000 1.253 151 R HN 0.088 nan 8.270 nan 0.000 0.461 152 L N 3.202 123.752 121.223 -1.122 0.000 2.513 152 L HA 0.270 4.611 4.340 0.002 0.000 0.272 152 L C -0.391 176.290 176.870 -0.315 0.000 1.187 152 L CA 1.219 55.548 54.840 -0.852 0.000 0.895 152 L CB 0.806 42.518 42.059 -0.577 0.000 1.147 152 L HN 0.835 nan 8.230 nan 0.000 0.483 153 T N 1.315 115.772 114.554 -0.162 0.000 2.838 153 T HA 0.426 4.777 4.350 0.002 0.000 0.292 153 T C 1.025 175.656 174.700 -0.115 0.000 1.113 153 T CA -0.334 61.714 62.100 -0.086 0.000 1.008 153 T CB 1.048 69.910 68.868 -0.010 0.000 1.259 153 T HN 0.730 nan 8.240 nan 0.000 0.520 154 R N 0.294 120.692 120.500 -0.170 0.000 2.117 154 R HA -0.062 4.279 4.340 0.002 0.000 0.243 154 R C 1.914 177.882 176.300 -0.554 0.000 1.143 154 R CA 1.556 57.432 56.100 -0.372 0.000 0.968 154 R CB -1.227 28.855 30.300 -0.363 0.000 0.863 154 R HN 0.367 nan 8.270 nan 0.000 0.444 155 V N 2.002 121.808 119.914 -0.180 0.000 2.809 155 V HA -0.151 3.970 4.120 0.002 0.000 0.256 155 V C 1.319 177.422 176.094 0.015 0.000 1.080 155 V CA 1.798 64.101 62.300 0.004 0.000 1.102 155 V CB -0.207 31.752 31.823 0.226 0.000 0.705 155 V HN 0.349 nan 8.190 nan 0.000 0.475 156 D N 0.214 120.660 120.400 0.076 0.000 2.117 156 D HA -0.130 4.511 4.640 0.002 0.000 0.197 156 D C 2.125 178.483 176.300 0.097 0.000 0.987 156 D CA 1.409 55.585 54.000 0.295 0.000 0.829 156 D CB -0.003 41.009 40.800 0.354 0.000 0.961 156 D HN 0.374 nan 8.370 nan 0.000 0.460 157 I N 1.356 121.848 120.570 -0.129 0.000 2.202 157 I HA -0.202 3.969 4.170 0.002 0.000 0.242 157 I C 2.279 178.204 176.117 -0.321 0.000 1.091 157 I CA 1.217 62.367 61.300 -0.251 0.000 1.368 157 I CB -1.380 36.477 38.000 -0.239 0.000 1.058 157 I HN 0.111 nan 8.210 nan 0.000 0.410 158 H N 0.220 119.186 119.070 -0.173 0.000 2.387 158 H HA -0.156 4.401 4.556 0.003 0.000 0.299 158 H C 2.176 177.334 175.328 -0.284 0.000 1.099 158 H CA 1.257 57.171 56.048 -0.223 0.000 1.315 158 H CB -0.542 29.137 29.762 -0.139 0.000 1.380 158 H HN 0.195 nan 8.280 nan 0.000 0.513 159 L N 0.699 121.850 121.223 -0.121 0.000 2.027 159 L HA -0.085 4.256 4.340 0.002 0.000 0.206 159 L C 2.408 179.194 176.870 -0.140 0.000 1.074 159 L CA 1.056 55.763 54.840 -0.222 0.000 0.745 159 L CB -0.917 40.959 42.059 -0.305 0.000 0.898 159 L HN 0.145 nan 8.230 nan 0.000 0.433 160 L N 0.089 121.271 121.223 -0.067 0.000 1.990 160 L HA -0.266 4.075 4.340 0.002 0.000 0.213 160 L C 2.491 179.081 176.870 -0.467 0.000 1.072 160 L CA 2.439 57.143 54.840 -0.228 0.000 0.755 160 L CB -1.057 40.791 42.059 -0.352 0.000 0.889 160 L HN 0.598 nan 8.230 nan 0.000 0.432 161 E N -1.003 118.750 120.200 -0.746 0.000 2.058 161 E HA -0.249 4.102 4.350 0.002 0.000 0.194 161 E C 2.186 178.288 176.600 -0.830 0.000 0.997 161 E CA 1.895 57.719 56.400 -0.959 0.000 0.801 161 E CB -0.292 28.757 29.700 -1.084 0.000 0.746 161 E HN 0.396 nan 8.360 nan 0.000 0.450 162 V N 0.844 120.462 119.914 -0.493 0.000 2.809 162 V HA -0.143 3.978 4.120 0.002 0.000 0.256 162 V C 2.125 178.076 176.094 -0.237 0.000 1.080 162 V CA 1.000 63.112 62.300 -0.314 0.000 1.102 162 V CB -0.213 31.509 31.823 -0.168 0.000 0.705 162 V HN 0.320 nan 8.190 nan 0.000 0.475 163 L N -0.872 120.207 121.223 -0.240 0.000 2.093 163 L HA -0.142 4.199 4.340 0.002 0.000 0.208 163 L C 2.369 179.179 176.870 -0.099 0.000 1.085 163 L CA 1.461 56.229 54.840 -0.121 0.000 0.755 163 L CB -0.438 41.578 42.059 -0.071 0.000 0.904 163 L HN 0.318 nan 8.230 nan 0.000 0.435 164 L N -1.536 119.559 121.223 -0.213 0.000 2.046 164 L HA -0.246 4.095 4.340 0.002 0.000 0.208 164 L C 2.582 179.463 176.870 0.019 0.000 1.077 164 L CA 1.269 56.035 54.840 -0.123 0.000 0.747 164 L CB -0.699 41.248 42.059 -0.187 0.000 0.896 164 L HN 0.206 nan 8.230 nan 0.000 0.432 165 Y N -1.007 119.312 120.300 0.033 0.000 2.373 165 Y HA -0.109 4.442 4.550 0.002 0.000 0.293 165 Y C 2.499 178.450 175.900 0.085 0.000 1.129 165 Y CA 0.162 58.288 58.100 0.045 0.000 1.226 165 Y CB -1.164 37.294 38.460 -0.003 0.000 1.000 165 Y HN -0.114 nan 8.280 nan 0.000 0.549 166 V N 0.121 120.160 119.914 0.208 0.000 2.427 166 V HA -0.258 3.863 4.120 0.002 0.000 0.248 166 V C 2.348 178.576 176.094 0.223 0.000 1.051 166 V CA 2.047 64.487 62.300 0.232 0.000 1.048 166 V CB -0.428 31.479 31.823 0.141 0.000 0.666 166 V HN 0.375 nan 8.190 nan 0.000 0.456 167 E N 0.196 120.487 120.200 0.151 0.000 2.110 167 E HA -0.259 4.092 4.350 0.002 0.000 0.193 167 E C 2.126 178.809 176.600 0.138 0.000 0.988 167 E CA 1.581 58.053 56.400 0.120 0.000 0.804 167 E CB -0.047 29.704 29.700 0.086 0.000 0.745 167 E HN 0.707 nan 8.360 nan 0.000 0.458 168 E N -0.440 119.871 120.200 0.184 0.000 2.150 168 E HA -0.156 4.196 4.350 0.002 0.000 0.193 168 E C 1.749 178.482 176.600 0.222 0.000 0.985 168 E CA 0.726 57.236 56.400 0.183 0.000 0.814 168 E CB -0.156 29.667 29.700 0.206 0.000 0.752 168 E HN 0.278 nan 8.360 nan 0.000 0.466 169 F N 1.523 121.517 119.950 0.074 0.000 2.084 169 F HA -0.059 4.469 4.527 0.002 0.000 0.296 169 F C 0.472 176.301 175.800 0.049 0.000 1.111 169 F CA 1.220 59.253 58.000 0.055 0.000 1.224 169 F CB 0.495 39.529 39.000 0.058 0.000 0.991 169 F HN -0.191 nan 8.300 nan 0.000 0.471 170 D N -0.922 119.439 120.400 -0.064 0.000 2.296 170 D HA 0.237 4.878 4.640 0.002 0.000 0.224 170 D C 0.574 176.852 176.300 -0.037 0.000 1.324 170 D CA 0.463 54.354 54.000 -0.182 0.000 0.940 170 D CB 0.702 41.234 40.800 -0.447 0.000 1.492 170 D HN 0.232 nan 8.370 nan 0.000 0.531 171 A N 2.236 125.060 122.820 0.006 0.000 2.032 171 A HA -0.183 4.138 4.320 0.002 0.000 0.221 171 A C 2.014 179.619 177.584 0.035 0.000 1.165 171 A CA 2.233 54.291 52.037 0.035 0.000 0.645 171 A CB -0.409 18.610 19.000 0.032 0.000 0.807 171 A HN 0.650 nan 8.150 nan 0.000 0.453 172 S N -0.389 115.316 115.700 0.008 0.000 2.507 172 S HA -0.004 4.467 4.470 0.002 0.000 0.235 172 S C 1.659 176.290 174.600 0.051 0.000 0.988 172 S CA 1.134 59.344 58.200 0.016 0.000 0.944 172 S CB -0.623 62.571 63.200 -0.010 0.000 0.762 172 S HN 0.490 nan 8.310 nan 0.000 0.526 173 L N -0.145 121.119 121.223 0.069 0.000 2.156 173 L HA 0.115 4.456 4.340 0.002 0.000 0.208 173 L C 2.337 179.362 176.870 0.258 0.000 1.095 173 L CA 0.614 55.542 54.840 0.147 0.000 0.770 173 L CB -0.388 41.754 42.059 0.138 0.000 0.914 173 L HN 0.333 nan 8.230 nan 0.000 0.439 174 L N -0.477 120.869 121.223 0.205 0.000 2.558 174 L HA -0.030 4.311 4.340 0.002 0.000 0.225 174 L C 2.451 179.471 176.870 0.249 0.000 1.128 174 L CA 1.334 56.331 54.840 0.261 0.000 0.868 174 L CB -0.541 41.610 42.059 0.153 0.000 1.006 174 L HN 0.305 nan 8.230 nan 0.000 0.454 175 T N -3.011 111.627 114.554 0.141 0.000 2.821 175 T HA 0.004 4.355 4.350 0.002 0.000 0.267 175 T C -0.342 174.350 174.700 -0.013 0.000 1.046 175 T CA 0.788 62.925 62.100 0.062 0.000 1.139 175 T CB -1.564 67.319 68.868 0.024 0.000 0.871 175 T HN 0.222 nan 8.240 nan 0.000 0.454 176 P HA 0.196 nan 4.420 nan 0.000 0.242 176 P C -0.517 176.442 177.300 -0.569 0.000 1.197 176 P CA 0.308 63.162 63.100 -0.409 0.000 0.765 176 P CB -0.387 30.944 31.700 -0.615 0.000 0.936 177 F N 0.702 120.663 119.950 0.018 0.000 2.310 177 F HA 0.302 4.830 4.527 0.002 0.000 0.365 177 F C -1.194 174.619 175.800 0.022 0.000 1.080 177 F CA -2.538 55.473 58.000 0.018 0.000 1.187 177 F CB 0.907 39.923 39.000 0.027 0.000 1.465 177 F HN -0.092 nan 8.300 nan 0.000 0.496 178 P HA -0.205 nan 4.420 nan 0.000 0.215 178 P C 1.632 178.991 177.300 0.099 0.000 1.157 178 P CA 1.617 64.767 63.100 0.083 0.000 0.868 178 P CB 0.503 32.227 31.700 0.040 0.000 0.788 179 L N -1.317 119.967 121.223 0.103 0.000 2.141 179 L HA -0.106 4.235 4.340 0.002 0.000 0.209 179 L C 2.899 179.844 176.870 0.126 0.000 1.094 179 L CA 1.045 55.941 54.840 0.094 0.000 0.763 179 L CB -0.864 41.232 42.059 0.062 0.000 0.908 179 L HN -0.096 nan 8.230 nan 0.000 0.437 180 L N -0.455 120.848 121.223 0.133 0.000 2.109 180 L HA -0.161 4.180 4.340 0.002 0.000 0.207 180 L C 2.615 179.593 176.870 0.180 0.000 1.086 180 L CA 1.130 56.050 54.840 0.133 0.000 0.760 180 L CB -0.354 41.749 42.059 0.072 0.000 0.910 180 L HN 0.205 nan 8.230 nan 0.000 0.437 181 K N 0.165 120.656 120.400 0.150 0.000 2.063 181 K HA -0.168 4.153 4.320 0.002 0.000 0.208 181 K C 2.215 178.873 176.600 0.096 0.000 1.048 181 K CA 1.508 57.863 56.287 0.114 0.000 0.928 181 K CB -0.226 32.331 32.500 0.094 0.000 0.713 181 K HN 0.277 nan 8.250 nan 0.000 0.442 182 A N 0.894 123.775 122.820 0.101 0.000 1.898 182 A HA -0.157 4.165 4.320 0.002 0.000 0.216 182 A C 1.983 179.614 177.584 0.078 0.000 1.181 182 A CA 1.054 53.134 52.037 0.073 0.000 0.620 182 A CB -0.657 18.384 19.000 0.068 0.000 0.819 182 A HN 0.373 nan 8.150 nan 0.000 0.442 183 F N 0.934 120.870 119.950 -0.022 0.000 2.069 183 F HA -0.195 4.333 4.527 0.002 0.000 0.298 183 F C 2.182 177.955 175.800 -0.045 0.000 1.113 183 F CA 2.381 60.354 58.000 -0.044 0.000 1.214 183 F CB -0.269 38.709 39.000 -0.037 0.000 0.978 183 F HN 0.220 nan 8.300 nan 0.000 0.474 184 K N 0.009 120.429 120.400 0.033 0.000 2.020 184 K HA -0.265 4.056 4.320 0.002 0.000 0.212 184 K C 2.517 179.034 176.600 -0.138 0.000 1.050 184 K CA 1.967 58.205 56.287 -0.082 0.000 0.929 184 K CB -0.718 31.806 32.500 0.040 0.000 0.714 184 K HN 0.376 nan 8.250 nan 0.000 0.443 185 S N 0.167 115.826 115.700 -0.067 0.000 2.370 185 S HA -0.193 4.278 4.470 0.002 0.000 0.226 185 S C 2.117 176.658 174.600 -0.099 0.000 1.033 185 S CA 1.500 59.666 58.200 -0.057 0.000 1.011 185 S CB -0.289 62.898 63.200 -0.022 0.000 0.852 185 S HN 0.412 nan 8.310 nan 0.000 0.457 186 R N 0.097 120.508 120.500 -0.147 0.000 2.070 186 R HA -0.001 4.341 4.340 0.002 0.000 0.233 186 R C 2.232 178.402 176.300 -0.216 0.000 1.137 186 R CA 1.913 57.908 56.100 -0.175 0.000 0.945 186 R CB -0.359 29.814 30.300 -0.212 0.000 0.845 186 R HN 0.420 nan 8.270 nan 0.000 0.430 187 I N 0.625 120.965 120.570 -0.383 0.000 2.286 187 I HA -0.194 3.977 4.170 0.002 0.000 0.248 187 I C 2.034 178.075 176.117 -0.128 0.000 1.115 187 I CA 1.329 62.444 61.300 -0.308 0.000 1.392 187 I CB -1.193 36.482 38.000 -0.541 0.000 1.065 187 I HN 0.122 nan 8.210 nan 0.000 0.418 188 S N 0.718 116.350 115.700 -0.113 0.000 2.442 188 S HA -0.108 4.363 4.470 0.002 0.000 0.236 188 S C 2.058 176.667 174.600 0.015 0.000 1.007 188 S CA 1.205 59.400 58.200 -0.008 0.000 0.965 188 S CB -0.136 63.061 63.200 -0.005 0.000 0.773 188 S HN 0.435 nan 8.310 nan 0.000 0.504 189 S N 0.846 116.537 115.700 -0.014 0.000 2.528 189 S HA 0.250 4.721 4.470 0.002 0.000 0.219 189 S C 0.558 175.166 174.600 0.014 0.000 0.985 189 S CA -0.040 58.160 58.200 0.000 0.000 0.914 189 S CB -0.154 63.038 63.200 -0.013 0.000 0.776 189 S HN 0.383 nan 8.310 nan 0.000 0.526 190 L N 2.336 123.571 121.223 0.019 0.000 2.525 190 L HA 0.062 4.403 4.340 0.002 0.000 0.278 190 L C -1.377 175.516 176.870 0.039 0.000 1.218 190 L CA -1.323 53.538 54.840 0.035 0.000 0.878 190 L CB -0.020 42.068 42.059 0.048 0.000 1.127 190 L HN -0.007 nan 8.230 nan 0.000 0.492 191 P HA -0.210 nan 4.420 nan 0.000 0.216 191 P C 0.897 178.215 177.300 0.030 0.000 1.167 191 P CA 1.472 64.586 63.100 0.024 0.000 0.914 191 P CB 0.101 31.811 31.700 0.015 0.000 0.793 192 N N -1.163 117.553 118.700 0.026 0.000 2.309 192 N HA -0.076 4.665 4.740 0.002 0.000 0.182 192 N C 1.673 177.220 175.510 0.063 0.000 1.018 192 N CA 0.880 53.943 53.050 0.022 0.000 0.876 192 N CB -0.822 37.659 38.487 -0.011 0.000 0.972 192 N HN 0.065 nan 8.380 nan 0.000 0.434 193 V N 1.345 121.324 119.914 0.107 0.000 2.346 193 V HA -0.150 3.971 4.120 0.002 0.000 0.244 193 V C 2.429 178.634 176.094 0.185 0.000 1.037 193 V CA 1.302 63.733 62.300 0.219 0.000 1.029 193 V CB -0.448 31.527 31.823 0.253 0.000 0.663 193 V HN 0.257 nan 8.190 nan 0.000 0.454 194 K N 0.865 121.333 120.400 0.113 0.000 2.103 194 K HA -0.275 4.046 4.320 0.002 0.000 0.207 194 K C 2.182 178.817 176.600 0.058 0.000 1.048 194 K CA 2.061 58.394 56.287 0.078 0.000 0.930 194 K CB -0.194 32.333 32.500 0.046 0.000 0.716 194 K HN 0.402 nan 8.250 nan 0.000 0.444 195 K N -0.668 119.767 120.400 0.058 0.000 2.148 195 K HA -0.132 4.190 4.320 0.002 0.000 0.204 195 K C 1.787 178.419 176.600 0.054 0.000 1.050 195 K CA 1.045 57.356 56.287 0.039 0.000 0.942 195 K CB -0.146 32.373 32.500 0.031 0.000 0.724 195 K HN 0.160 nan 8.250 nan 0.000 0.446 196 F N 1.024 120.894 119.950 -0.133 0.000 2.367 196 F HA 0.081 4.609 4.527 0.001 0.000 0.298 196 F C 1.345 177.002 175.800 -0.239 0.000 1.094 196 F CA 0.750 58.595 58.000 -0.258 0.000 1.409 196 F CB 0.152 38.862 39.000 -0.483 0.000 1.064 196 F HN -0.056 nan 8.300 nan 0.000 0.528 197 L N -0.431 120.744 121.223 -0.079 0.000 2.240 197 L HA -0.054 4.287 4.340 0.002 0.000 0.211 197 L C 1.008 177.821 176.870 -0.095 0.000 1.106 197 L CA 0.365 55.160 54.840 -0.075 0.000 0.793 197 L CB -0.549 41.558 42.059 0.081 0.000 0.927 197 L HN 0.016 nan 8.230 nan 0.000 0.446 198 Q N 0.521 120.275 119.800 -0.076 0.000 2.392 198 Q HA 0.120 4.462 4.340 0.002 0.000 0.262 198 Q C -2.059 173.885 176.000 -0.094 0.000 1.003 198 Q CA -1.870 53.896 55.803 -0.063 0.000 0.888 198 Q CB 0.135 28.850 28.738 -0.038 0.000 1.260 198 Q HN -0.025 nan 8.270 nan 0.000 0.435 199 P HA -0.064 nan 4.420 nan 0.000 0.266 199 P C 0.355 177.611 177.300 -0.073 0.000 1.193 199 P CA 0.942 64.001 63.100 -0.068 0.000 0.770 199 P CB 0.379 32.054 31.700 -0.042 0.000 0.836 200 G N 0.864 109.618 108.800 -0.078 0.000 2.179 200 G HA2 -0.245 3.716 3.960 0.002 0.000 0.260 200 G HA3 -0.245 3.716 3.960 0.002 0.000 0.260 200 G C 0.453 175.300 174.900 -0.088 0.000 0.977 200 G CA 0.365 45.424 45.100 -0.069 0.000 0.641 200 G HN 0.833 nan 8.290 nan 0.000 0.533 201 S N -0.751 114.865 115.700 -0.141 0.000 2.661 201 S HA 0.519 4.991 4.470 0.002 0.000 0.265 201 S C 0.992 175.493 174.600 -0.165 0.000 1.225 201 S CA 0.412 58.512 58.200 -0.166 0.000 0.986 201 S CB 1.094 64.114 63.200 -0.301 0.000 1.008 201 S HN 0.335 nan 8.310 nan 0.000 0.565 202 Q N -0.420 119.330 119.800 -0.084 0.000 2.466 202 Q HA 0.130 4.471 4.340 0.002 0.000 0.210 202 Q C 0.630 176.620 176.000 -0.017 0.000 0.961 202 Q CA 0.011 55.844 55.803 0.050 0.000 0.953 202 Q CB -0.064 28.785 28.738 0.186 0.000 1.011 202 Q HN 0.524 nan 8.270 nan 0.000 0.516 203 R N 1.218 121.389 120.500 -0.548 0.000 2.623 203 R HA 0.029 4.370 4.340 0.002 0.000 0.271 203 R C -0.709 175.474 176.300 -0.195 0.000 1.043 203 R CA 0.296 55.977 56.100 -0.698 0.000 1.083 203 R CB 0.486 29.971 30.300 -1.359 0.000 0.974 203 R HN -0.249 nan 8.270 nan 0.000 0.436 204 K N 4.660 125.051 120.400 -0.015 0.000 2.123 204 K HA 0.461 4.782 4.320 0.002 0.000 0.259 204 K C -2.264 174.376 176.600 0.067 0.000 0.960 204 K CA -1.866 54.451 56.287 0.050 0.000 0.872 204 K CB 1.527 34.099 32.500 0.120 0.000 1.079 204 K HN 0.446 nan 8.250 nan 0.000 0.440 205 P HA 0.408 nan 4.420 nan 0.000 0.284 205 P C -2.653 174.671 177.300 0.040 0.000 1.287 205 P CA -1.747 61.381 63.100 0.047 0.000 0.824 205 P CB 0.623 32.334 31.700 0.018 0.000 1.180 206 P HA 0.239 nan 4.420 nan 0.000 0.277 206 P C -0.043 177.254 177.300 -0.005 0.000 1.240 206 P CA -0.010 63.088 63.100 -0.004 0.000 0.798 206 P CB 0.608 32.311 31.700 0.005 0.000 0.979 207 M N 1.579 121.167 119.600 -0.019 0.000 2.255 207 M HA 0.167 4.648 4.480 0.002 0.000 0.336 207 M C 1.006 177.298 176.300 -0.014 0.000 1.135 207 M CA -0.118 55.171 55.300 -0.018 0.000 1.145 207 M CB 0.565 33.147 32.600 -0.031 0.000 1.473 207 M HN 0.461 nan 8.290 nan 0.000 0.462 208 D N 1.350 121.744 120.400 -0.009 0.000 2.478 208 D HA 0.394 5.035 4.640 0.002 0.000 0.263 208 D C 0.589 176.885 176.300 -0.007 0.000 1.153 208 D CA -0.414 53.583 54.000 -0.003 0.000 1.038 208 D CB 1.044 41.845 40.800 0.000 0.000 1.120 208 D HN 0.587 nan 8.370 nan 0.000 0.564 209 A N 0.994 123.813 122.820 -0.002 0.000 1.849 209 A HA -0.266 4.056 4.320 0.002 0.000 0.217 209 A C 2.051 179.632 177.584 -0.006 0.000 1.202 209 A CA 2.129 54.164 52.037 -0.003 0.000 0.629 209 A CB -0.703 18.298 19.000 0.002 0.000 0.834 209 A HN 0.668 nan 8.150 nan 0.000 0.447 210 K N -0.028 120.370 120.400 -0.003 0.000 2.059 210 K HA -0.268 4.054 4.320 0.002 0.000 0.212 210 K C 1.963 178.559 176.600 -0.006 0.000 1.050 210 K CA 2.044 58.329 56.287 -0.004 0.000 0.927 210 K CB -0.975 31.523 32.500 -0.002 0.000 0.714 210 K HN 0.714 nan 8.250 nan 0.000 0.447 211 Q N 0.422 120.218 119.800 -0.008 0.000 2.135 211 Q HA -0.079 4.262 4.340 0.002 0.000 0.204 211 Q C 2.340 178.329 176.000 -0.019 0.000 0.981 211 Q CA 1.405 57.201 55.803 -0.011 0.000 0.856 211 Q CB -0.251 28.479 28.738 -0.013 0.000 0.902 211 Q HN 0.336 nan 8.270 nan 0.000 0.425 212 I N 0.020 120.576 120.570 -0.023 0.000 2.142 212 I HA -0.320 3.851 4.170 0.002 0.000 0.240 212 I C 2.547 178.646 176.117 -0.029 0.000 1.078 212 I CA 1.352 62.631 61.300 -0.035 0.000 1.343 212 I CB -0.264 37.717 38.000 -0.031 0.000 1.046 212 I HN 0.236 nan 8.210 nan 0.000 0.405 213 Q N 1.046 120.836 119.800 -0.017 0.000 2.079 213 Q HA -0.234 4.107 4.340 0.002 0.000 0.200 213 Q C 2.038 178.036 176.000 -0.002 0.000 0.974 213 Q CA 1.651 57.448 55.803 -0.011 0.000 0.840 213 Q CB -0.372 28.362 28.738 -0.007 0.000 0.898 213 Q HN 0.299 nan 8.270 nan 0.000 0.430 214 E N 0.261 120.461 120.200 -0.000 0.000 2.049 214 E HA -0.193 4.158 4.350 0.002 0.000 0.198 214 E C 1.778 178.394 176.600 0.027 0.000 1.007 214 E CA 1.635 58.039 56.400 0.008 0.000 0.809 214 E CB -0.536 29.167 29.700 0.005 0.000 0.749 214 E HN 0.455 nan 8.360 nan 0.000 0.450 215 A N 1.217 124.051 122.820 0.023 0.000 1.978 215 A HA -0.204 4.117 4.320 0.002 0.000 0.220 215 A C 2.242 179.875 177.584 0.082 0.000 1.170 215 A CA 1.591 53.662 52.037 0.057 0.000 0.636 215 A CB -0.416 18.555 19.000 -0.048 0.000 0.810 215 A HN 0.199 nan 8.150 nan 0.000 0.448 216 R N -0.156 120.358 120.500 0.024 0.000 2.061 216 R HA -0.058 4.283 4.340 0.002 0.000 0.230 216 R C 1.355 177.684 176.300 0.049 0.000 1.140 216 R CA 1.336 57.452 56.100 0.026 0.000 0.940 216 R CB -0.350 29.948 30.300 -0.002 0.000 0.839 216 R HN 0.466 nan 8.270 nan 0.000 0.429 217 K N 0.721 121.137 120.400 0.026 0.000 2.199 217 K HA 0.118 4.439 4.320 0.002 0.000 0.226 217 K C -0.134 176.471 176.600 0.008 0.000 1.237 217 K CA 0.388 56.682 56.287 0.012 0.000 1.170 217 K CB 0.280 32.780 32.500 0.001 0.000 1.418 217 K HN 0.251 nan 8.250 nan 0.000 0.255 218 A N 2.955 125.785 122.820 0.017 0.000 1.459 218 A HA 0.201 4.522 4.320 0.002 0.000 0.204 218 A C -0.402 177.040 177.584 -0.236 0.000 1.955 218 A CA -0.324 51.670 52.037 -0.072 0.000 1.576 218 A CB 0.001 19.043 19.000 0.071 0.000 1.510 218 A HN 0.389 nan 8.150 nan 0.000 0.301 219 F N 0.565 120.496 119.950 -0.032 0.000 2.846 219 F HA 0.597 5.125 4.527 0.001 0.000 0.388 219 F C 0.122 175.910 175.800 -0.020 0.000 1.259 219 F CA -0.781 57.208 58.000 -0.018 0.000 1.118 219 F CB 0.638 39.616 39.000 -0.037 0.000 1.512 219 F HN -0.202 nan 8.300 nan 0.000 0.502 220 K N 1.473 122.016 120.400 0.238 0.000 2.253 220 K HA 0.609 4.930 4.320 0.002 0.000 0.277 220 K C -0.984 175.664 176.600 0.080 0.000 1.053 220 K CA -0.122 56.234 56.287 0.115 0.000 0.892 220 K CB 0.539 33.100 32.500 0.103 0.000 1.102 220 K HN 0.445 nan 8.250 nan 0.000 0.469 221 I N 0.000 120.597 120.570 0.045 0.000 2.984 221 I HA 0.000 4.171 4.170 0.002 0.000 0.288 221 I CA 0.000 61.306 61.300 0.009 0.000 1.566 221 I CB 0.000 37.995 38.000 -0.008 0.000 1.214 221 I HN 0.000 nan 8.210 nan 0.000 0.494