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 3hyt_1_A DATA FIRST_RESID 2 DATA SEQUENCE KKLTIGLIGN PNSGKTTLFN QLTGSRQRVX XXXXXXXXRK EGQFSTTDHQ DATA SEQUENCE VTLVDLPGTY SLTXXXXXXS LDEQIACHYI LSGDADLLIN VVDASNLERN DATA SEQUENCE LYLTLQLLEL GIPCIVALNM LDIAEKQNIR IEIDALSARL GCPVIPLVST DATA SEQUENCE RGRGIEALKL AIDRYKANEN VELVHYAQPL LNEADSLAKV MPSDIPLKQR DATA SEQUENCE RWLGLQMLEG DIYSRAYAGE ASQHLDAALA RLRNEMDDPA LHIADARYQC DATA SEQUENCE IAAICDVVSN 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.693 176.600 0.155 0.000 0.988 2 K CA 0.000 56.356 56.287 0.115 0.000 0.838 2 K CB 0.000 32.618 32.500 0.197 0.000 1.064 3 K N 3.246 123.692 120.400 0.077 0.000 2.218 3 K HA 0.580 4.887 4.320 -0.022 0.000 0.276 3 K C -0.530 176.076 176.600 0.011 0.000 1.022 3 K CA -0.148 56.157 56.287 0.031 0.000 0.946 3 K CB 0.402 32.903 32.500 0.001 0.000 1.000 3 K HN 0.474 nan 8.250 nan 0.000 0.468 4 L N 1.415 122.604 121.223 -0.057 0.000 2.370 4 L HA 0.619 4.946 4.340 -0.022 0.000 0.266 4 L C 0.215 177.010 176.870 -0.125 0.000 1.002 4 L CA -1.121 53.646 54.840 -0.121 0.000 0.818 4 L CB 2.933 44.845 42.059 -0.244 0.000 1.325 4 L HN 0.923 nan 8.230 nan 0.000 0.418 5 T N 0.194 114.688 114.554 -0.101 0.000 2.786 5 T HA 0.742 5.079 4.350 -0.022 0.000 0.283 5 T C -0.538 174.125 174.700 -0.061 0.000 0.992 5 T CA -0.493 61.573 62.100 -0.057 0.000 0.954 5 T CB 1.225 70.097 68.868 0.006 0.000 0.934 5 T HN 0.301 nan 8.240 nan 0.000 0.440 6 I N 2.236 122.782 120.570 -0.040 0.000 2.498 6 I HA 0.602 4.759 4.170 -0.022 0.000 0.290 6 I C 0.548 176.695 176.117 0.050 0.000 1.032 6 I CA -1.058 60.229 61.300 -0.022 0.000 1.073 6 I CB 2.241 40.211 38.000 -0.050 0.000 1.251 6 I HN 0.913 nan 8.210 nan 0.000 0.426 7 G N 6.558 115.401 108.800 0.073 0.000 2.368 7 G HA2 0.621 4.568 3.960 -0.022 0.000 0.320 7 G HA3 0.621 4.568 3.960 -0.022 0.000 0.320 7 G C -0.704 174.222 174.900 0.044 0.000 1.158 7 G CA -0.535 44.604 45.100 0.064 0.000 0.912 7 G HN 0.446 nan 8.290 nan 0.000 0.456 8 L N 2.647 123.897 121.223 0.045 0.000 2.315 8 L HA 0.448 4.775 4.340 -0.022 0.000 0.283 8 L C -0.048 176.824 176.870 0.004 0.000 1.089 8 L CA -0.258 54.607 54.840 0.042 0.000 0.833 8 L CB 0.943 43.054 42.059 0.087 0.000 1.170 8 L HN 0.414 nan 8.230 nan 0.000 0.442 9 I N 3.009 123.581 120.570 0.002 0.000 2.533 9 I HA 0.822 4.979 4.170 -0.022 0.000 0.290 9 I C -0.134 175.975 176.117 -0.013 0.000 1.056 9 I CA 0.034 61.328 61.300 -0.010 0.000 1.057 9 I CB 1.767 39.767 38.000 -0.001 0.000 1.240 9 I HN 0.609 nan 8.210 nan 0.000 0.423 10 G N 4.613 113.396 108.800 -0.028 0.000 2.489 10 G HA2 0.215 4.162 3.960 -0.022 0.000 0.305 10 G HA3 0.215 4.162 3.960 -0.022 0.000 0.305 10 G C -1.668 173.186 174.900 -0.077 0.000 1.311 10 G CA -0.895 44.187 45.100 -0.030 0.000 0.813 10 G HN 0.517 nan 8.290 nan 0.000 0.480 11 N N 0.926 119.571 118.700 -0.093 0.000 2.415 11 N HA 0.409 5.136 4.740 -0.022 0.000 0.248 11 N C -2.443 172.915 175.510 -0.254 0.000 1.271 11 N CA -0.900 52.003 53.050 -0.245 0.000 0.913 11 N CB 0.333 38.728 38.487 -0.153 0.000 1.129 11 N HN 0.125 nan 8.380 nan 0.000 0.444 12 P HA 0.070 nan 4.420 nan 0.000 0.266 12 P C -0.259 176.971 177.300 -0.117 0.000 1.195 12 P CA 0.269 63.233 63.100 -0.227 0.000 0.768 12 P CB 0.321 31.873 31.700 -0.247 0.000 0.838 13 N N -0.182 118.480 118.700 -0.062 0.000 2.714 13 N HA -0.155 4.572 4.740 -0.022 0.000 0.250 13 N C 0.533 176.035 175.510 -0.013 0.000 1.117 13 N CA 1.382 54.418 53.050 -0.023 0.000 0.719 13 N CB -1.631 36.858 38.487 0.003 0.000 1.081 13 N HN 0.550 nan 8.380 nan 0.000 0.557 14 S N -2.002 113.683 115.700 -0.026 0.000 2.524 14 S HA 0.389 4.846 4.470 -0.022 0.000 0.216 14 S C 1.405 176.002 174.600 -0.005 0.000 0.987 14 S CA 0.927 59.120 58.200 -0.010 0.000 0.909 14 S CB 0.969 64.159 63.200 -0.016 0.000 0.781 14 S HN 0.948 nan 8.310 nan 0.000 0.521 15 G N 1.357 110.152 108.800 -0.008 0.000 2.143 15 G HA2 -0.196 3.751 3.960 -0.022 0.000 0.175 15 G HA3 -0.196 3.751 3.960 -0.022 0.000 0.175 15 G C 0.638 175.542 174.900 0.007 0.000 1.004 15 G CA 0.165 45.265 45.100 -0.000 0.000 0.671 15 G HN 0.411 nan 8.290 nan 0.000 0.512 16 K N -0.196 120.204 120.400 0.001 0.000 2.032 16 K HA -0.099 4.208 4.320 -0.022 0.000 0.209 16 K C 2.601 179.233 176.600 0.054 0.000 1.048 16 K CA 2.045 58.342 56.287 0.017 0.000 0.927 16 K CB -0.269 32.223 32.500 -0.013 0.000 0.712 16 K HN 0.385 nan 8.250 nan 0.000 0.441 17 T N 0.554 115.120 114.554 0.020 0.000 2.777 17 T HA -0.108 4.229 4.350 -0.022 0.000 0.266 17 T C 1.926 176.687 174.700 0.103 0.000 1.040 17 T CA 1.744 63.868 62.100 0.040 0.000 1.141 17 T CB -0.454 68.396 68.868 -0.030 0.000 0.868 17 T HN 0.275 nan 8.240 nan 0.000 0.444 18 T N 2.567 117.152 114.554 0.053 0.000 2.699 18 T HA -0.098 4.239 4.350 -0.022 0.000 0.268 18 T C 1.859 176.585 174.700 0.042 0.000 1.036 18 T CA 0.987 63.112 62.100 0.041 0.000 1.147 18 T CB -0.506 68.371 68.868 0.017 0.000 0.862 18 T HN 0.093 nan 8.240 nan 0.000 0.446 19 L N 0.334 121.584 121.223 0.045 0.000 2.056 19 L HA 0.149 4.476 4.340 -0.022 0.000 0.207 19 L C 2.017 178.904 176.870 0.029 0.000 1.078 19 L CA 1.381 56.231 54.840 0.017 0.000 0.749 19 L CB -0.891 41.177 42.059 0.015 0.000 0.901 19 L HN 0.245 nan 8.230 nan 0.000 0.433 20 F N 0.434 120.359 119.950 -0.041 0.000 2.095 20 F HA -0.298 4.216 4.527 -0.022 0.000 0.298 20 F C 2.307 178.089 175.800 -0.030 0.000 1.104 20 F CA 2.041 60.026 58.000 -0.025 0.000 1.232 20 F CB -0.317 38.674 39.000 -0.014 0.000 0.987 20 F HN 0.250 nan 8.300 nan 0.000 0.475 21 N N 0.236 119.048 118.700 0.186 0.000 2.084 21 N HA -0.189 4.538 4.740 -0.022 0.000 0.190 21 N C 1.841 177.319 175.510 -0.053 0.000 1.030 21 N CA 1.343 54.439 53.050 0.077 0.000 0.849 21 N CB -0.742 37.804 38.487 0.099 0.000 1.012 21 N HN 0.427 nan 8.380 nan 0.000 0.423 22 Q N 0.487 120.249 119.800 -0.063 0.000 2.181 22 Q HA -0.030 4.297 4.340 -0.022 0.000 0.205 22 Q C 2.210 178.093 176.000 -0.196 0.000 0.980 22 Q CA 0.805 56.545 55.803 -0.105 0.000 0.862 22 Q CB -0.151 28.532 28.738 -0.091 0.000 0.905 22 Q HN 0.446 nan 8.270 nan 0.000 0.429 23 L N -0.463 120.586 121.223 -0.292 0.000 2.202 23 L HA -0.079 4.248 4.340 -0.022 0.000 0.205 23 L C 2.379 179.016 176.870 -0.387 0.000 1.083 23 L CA 1.529 56.060 54.840 -0.515 0.000 0.790 23 L CB -0.157 41.457 42.059 -0.741 0.000 0.942 23 L HN 0.299 nan 8.230 nan 0.000 0.452 24 T N -4.848 109.521 114.554 -0.309 0.000 3.085 24 T HA 0.398 4.735 4.350 -0.022 0.000 0.241 24 T C 1.416 176.048 174.700 -0.112 0.000 0.988 24 T CA 0.605 62.585 62.100 -0.201 0.000 1.117 24 T CB 0.511 69.147 68.868 -0.388 0.000 0.978 24 T HN 0.363 nan 8.240 nan 0.000 0.454 25 G N 1.778 110.519 108.800 -0.097 0.000 2.609 25 G HA2 -0.378 3.569 3.960 -0.022 0.000 0.288 25 G HA3 -0.378 3.569 3.960 -0.022 0.000 0.288 25 G C 1.309 176.219 174.900 0.017 0.000 1.211 25 G CA 1.585 46.672 45.100 -0.022 0.000 0.963 25 G HN 1.532 nan 8.290 nan 0.000 0.541 26 S N 0.525 116.234 115.700 0.015 0.000 2.593 26 S HA 0.229 4.686 4.470 -0.022 0.000 0.217 26 S C 1.355 175.976 174.600 0.034 0.000 0.966 26 S CA 0.994 59.212 58.200 0.029 0.000 0.914 26 S CB 0.138 63.350 63.200 0.020 0.000 0.776 26 S HN 0.664 nan 8.310 nan 0.000 0.523 27 R N 2.532 123.046 120.500 0.023 0.000 4.394 27 R HA 0.246 4.572 4.340 -0.022 0.000 0.257 27 R C -0.008 176.321 176.300 0.048 0.000 1.727 27 R CA -0.142 55.973 56.100 0.025 0.000 1.497 27 R CB -0.130 30.177 30.300 0.012 0.000 1.406 27 R HN 0.713 nan 8.270 nan 0.000 0.745 28 Q N -1.304 118.553 119.800 0.095 0.000 2.394 28 Q HA 0.739 5.066 4.340 -0.022 0.000 0.273 28 Q C -0.833 175.245 176.000 0.130 0.000 1.089 28 Q CA -1.104 54.810 55.803 0.185 0.000 0.812 28 Q CB 1.726 30.671 28.738 0.346 0.000 1.353 28 Q HN 0.174 nan 8.270 nan 0.000 0.438 29 R N 1.024 121.602 120.500 0.130 0.000 2.575 29 R HA 0.639 4.966 4.340 -0.022 0.000 0.293 29 R C -0.739 175.587 176.300 0.043 0.000 0.983 29 R CA -0.488 55.654 56.100 0.070 0.000 0.887 29 R CB 1.221 31.554 30.300 0.055 0.000 1.184 29 R HN 0.569 nan 8.270 nan 0.000 0.445 41 K N 1.725 122.047 120.400 -0.130 0.000 2.367 41 K HA 0.470 4.777 4.320 -0.022 0.000 0.263 41 K C -0.776 175.803 176.600 -0.036 0.000 1.000 41 K CA -0.235 55.967 56.287 -0.143 0.000 0.891 41 K CB 1.153 33.456 32.500 -0.330 0.000 1.117 41 K HN 0.689 nan 8.250 nan 0.000 0.443 42 E N 1.579 121.846 120.200 0.111 0.000 2.227 42 E HA 0.595 4.932 4.350 -0.022 0.000 0.268 42 E C -0.465 176.365 176.600 0.384 0.000 0.990 42 E CA -1.175 55.357 56.400 0.219 0.000 0.856 42 E CB 1.911 31.674 29.700 0.106 0.000 1.159 42 E HN 0.725 nan 8.360 nan 0.000 0.401 43 G N 0.700 109.650 108.800 0.251 0.000 2.704 43 G HA2 0.363 4.310 3.960 -0.022 0.000 0.293 43 G HA3 0.363 4.310 3.960 -0.022 0.000 0.293 43 G C -1.509 173.375 174.900 -0.027 0.000 1.421 43 G CA -0.525 44.598 45.100 0.039 0.000 0.870 43 G HN 0.213 nan 8.290 nan 0.000 0.492 44 Q N -0.057 119.725 119.800 -0.030 0.000 2.337 44 Q HA 0.638 4.965 4.340 -0.022 0.000 0.270 44 Q C -1.331 174.699 176.000 0.049 0.000 1.043 44 Q CA -0.596 55.179 55.803 -0.045 0.000 0.794 44 Q CB 2.763 31.483 28.738 -0.031 0.000 1.281 44 Q HN 0.691 nan 8.270 nan 0.000 0.446 45 F N -1.333 118.568 119.950 -0.081 0.000 2.711 45 F HA 0.736 5.249 4.527 -0.022 0.000 0.313 45 F C -0.986 174.794 175.800 -0.034 0.000 1.141 45 F CA -1.116 56.844 58.000 -0.067 0.000 0.941 45 F CB 1.358 40.302 39.000 -0.092 0.000 1.349 45 F HN 0.316 nan 8.300 nan 0.000 0.464 46 S N 0.571 116.384 115.700 0.188 0.000 2.561 46 S HA 0.607 5.064 4.470 -0.022 0.000 0.303 46 S C -0.675 174.046 174.600 0.202 0.000 1.110 46 S CA -0.191 58.057 58.200 0.080 0.000 1.034 46 S CB 1.477 64.700 63.200 0.039 0.000 1.010 46 S HN 1.127 nan 8.310 nan 0.000 0.482 47 T N 1.701 116.356 114.554 0.169 0.000 2.891 47 T HA 0.356 4.693 4.350 -0.022 0.000 0.294 47 T C 1.540 176.297 174.700 0.094 0.000 1.065 47 T CA 0.196 62.404 62.100 0.179 0.000 0.936 47 T CB 0.341 69.347 68.868 0.229 0.000 1.415 47 T HN 0.691 nan 8.240 nan 0.000 0.572 48 T N 1.325 115.925 114.554 0.077 0.000 2.708 48 T HA -0.071 4.266 4.350 -0.022 0.000 0.266 48 T C 1.111 175.793 174.700 -0.030 0.000 1.037 48 T CA 1.587 63.702 62.100 0.026 0.000 1.146 48 T CB -0.305 68.579 68.868 0.027 0.000 0.865 48 T HN 0.587 nan 8.240 nan 0.000 0.435 49 D N -0.377 119.976 120.400 -0.077 0.000 2.355 49 D HA 0.119 4.746 4.640 -0.022 0.000 0.206 49 D C 0.308 176.322 176.300 -0.477 0.000 1.010 49 D CA 0.515 54.325 54.000 -0.317 0.000 0.875 49 D CB 0.213 40.715 40.800 -0.496 0.000 0.966 49 D HN 0.477 nan 8.370 nan 0.000 0.512 50 H N -0.596 118.478 119.070 0.007 0.000 2.747 50 H HA 0.444 4.987 4.556 -0.021 0.000 0.371 50 H C -0.705 174.579 175.328 -0.073 0.000 1.161 50 H CA -0.855 55.178 56.048 -0.025 0.000 1.167 50 H CB 1.563 31.310 29.762 -0.025 0.000 1.732 50 H HN -0.291 nan 8.280 nan 0.000 0.544 51 Q N 1.503 121.322 119.800 0.032 0.000 2.278 51 Q HA 0.478 4.805 4.340 -0.022 0.000 0.257 51 Q C -1.528 174.371 176.000 -0.167 0.000 0.928 51 Q CA -0.618 55.140 55.803 -0.076 0.000 0.932 51 Q CB 1.074 29.782 28.738 -0.051 0.000 1.221 51 Q HN 0.496 nan 8.270 nan 0.000 0.434 52 V N 3.671 123.355 119.914 -0.384 0.000 2.513 52 V HA 0.519 4.626 4.120 -0.022 0.000 0.299 52 V C -0.353 175.489 176.094 -0.421 0.000 1.035 52 V CA -0.743 61.237 62.300 -0.534 0.000 0.889 52 V CB 2.108 33.259 31.823 -1.119 0.000 0.988 52 V HN 0.869 nan 8.190 nan 0.000 0.440 53 T N 5.899 120.306 114.554 -0.246 0.000 2.749 53 T HA 0.534 4.871 4.350 -0.022 0.000 0.287 53 T C -0.580 174.072 174.700 -0.081 0.000 0.970 53 T CA -0.157 61.865 62.100 -0.129 0.000 0.980 53 T CB 0.951 69.789 68.868 -0.050 0.000 0.924 53 T HN 0.371 nan 8.240 nan 0.000 0.456 54 L N 5.677 126.890 121.223 -0.016 0.000 2.287 54 L HA 0.592 4.919 4.340 -0.022 0.000 0.287 54 L C -0.798 176.204 176.870 0.221 0.000 1.022 54 L CA -0.461 54.437 54.840 0.096 0.000 0.814 54 L CB 1.149 43.289 42.059 0.134 0.000 1.217 54 L HN 0.407 nan 8.230 nan 0.000 0.420 55 V N 3.922 123.928 119.914 0.154 0.000 2.370 55 V HA 0.287 4.394 4.120 -0.022 0.000 0.283 55 V C -0.242 175.880 176.094 0.046 0.000 1.023 55 V CA -0.722 61.622 62.300 0.075 0.000 0.857 55 V CB 1.296 33.050 31.823 -0.116 0.000 0.985 55 V HN 0.619 nan 8.190 nan 0.000 0.443 56 D N 5.159 125.543 120.400 -0.027 0.000 2.470 56 D HA 0.250 4.877 4.640 -0.022 0.000 0.226 56 D C 0.119 176.306 176.300 -0.189 0.000 1.196 56 D CA 0.019 53.917 54.000 -0.171 0.000 0.979 56 D CB 0.188 40.638 40.800 -0.582 0.000 1.059 56 D HN 0.425 nan 8.370 nan 0.000 0.515 57 L N 4.234 125.364 121.223 -0.156 0.000 2.456 57 L HA 0.212 4.539 4.340 -0.022 0.000 0.272 57 L C -1.570 175.228 176.870 -0.120 0.000 1.189 57 L CA -1.467 53.275 54.840 -0.164 0.000 0.846 57 L CB 0.208 42.178 42.059 -0.147 0.000 1.111 57 L HN 0.212 nan 8.230 nan 0.000 0.475 58 P HA 0.034 nan 4.420 nan 0.000 0.271 58 P C 0.036 177.292 177.300 -0.074 0.000 1.216 58 P CA -0.241 62.809 63.100 -0.084 0.000 0.771 58 P CB 0.546 32.209 31.700 -0.061 0.000 0.864 59 G N 2.030 110.775 108.800 -0.091 0.000 2.368 59 G HA2 0.287 4.234 3.960 -0.022 0.000 0.233 59 G HA3 0.287 4.234 3.960 -0.022 0.000 0.233 59 G C -0.274 174.548 174.900 -0.130 0.000 1.267 59 G CA 0.329 45.355 45.100 -0.122 0.000 0.873 59 G HN 0.642 nan 8.290 nan 0.000 0.539 60 T N 0.992 115.450 114.554 -0.159 0.000 2.982 60 T HA 0.389 4.726 4.350 -0.022 0.000 0.321 60 T C 0.301 174.923 174.700 -0.130 0.000 1.229 60 T CA -0.600 61.436 62.100 -0.107 0.000 1.044 60 T CB 0.953 69.828 68.868 0.011 0.000 1.184 60 T HN 0.401 nan 8.240 nan 0.000 0.477 61 Y N 2.042 122.393 120.300 0.085 0.000 2.347 61 Y HA 0.412 4.949 4.550 -0.023 0.000 0.294 61 Y C 1.579 177.595 175.900 0.193 0.000 1.117 61 Y CA 0.168 58.335 58.100 0.112 0.000 1.184 61 Y CB 0.620 39.128 38.460 0.080 0.000 1.047 61 Y HN 0.508 nan 8.280 nan 0.000 0.546 62 S N -1.008 114.900 115.700 0.348 0.000 2.541 62 S HA 0.323 4.780 4.470 -0.022 0.000 0.271 62 S C -0.034 174.719 174.600 0.254 0.000 1.133 62 S CA -0.690 57.727 58.200 0.363 0.000 0.876 62 S CB 0.788 64.269 63.200 0.468 0.000 1.105 62 S HN 0.225 nan 8.310 nan 0.000 0.470 63 L N 2.562 123.925 121.223 0.233 0.000 2.633 63 L HA 0.131 4.458 4.340 -0.022 0.000 0.235 63 L C 0.818 177.837 176.870 0.248 0.000 1.163 63 L CA 0.626 55.590 54.840 0.206 0.000 0.859 63 L CB -0.635 41.529 42.059 0.175 0.000 0.973 63 L HN 0.546 nan 8.230 nan 0.000 0.451 72 L N -0.641 120.606 121.223 0.041 0.000 2.179 72 L HA 0.299 4.626 4.340 -0.022 0.000 0.208 72 L C 1.216 178.104 176.870 0.030 0.000 1.096 72 L CA 1.565 56.424 54.840 0.032 0.000 0.779 72 L CB -1.746 40.325 42.059 0.020 0.000 0.922 72 L HN 0.170 nan 8.230 nan 0.000 0.443 73 D N 0.718 121.133 120.400 0.025 0.000 2.234 73 D HA -0.159 4.468 4.640 -0.022 0.000 0.205 73 D C 2.130 178.448 176.300 0.031 0.000 0.962 73 D CA 1.104 55.112 54.000 0.014 0.000 0.855 73 D CB 0.277 41.073 40.800 -0.006 0.000 0.951 73 D HN 0.616 nan 8.370 nan 0.000 0.500 74 E N 0.980 121.211 120.200 0.052 0.000 2.077 74 E HA -0.206 4.131 4.350 -0.022 0.000 0.193 74 E C 1.804 178.464 176.600 0.100 0.000 0.989 74 E CA 1.001 57.448 56.400 0.078 0.000 0.800 74 E CB 0.148 29.909 29.700 0.101 0.000 0.746 74 E HN 0.276 nan 8.360 nan 0.000 0.452 75 Q N 0.037 119.897 119.800 0.099 0.000 2.172 75 Q HA -0.098 4.228 4.340 -0.022 0.000 0.200 75 Q C 2.356 178.440 176.000 0.140 0.000 0.964 75 Q CA 1.164 57.044 55.803 0.127 0.000 0.855 75 Q CB 0.000 28.798 28.738 0.100 0.000 0.918 75 Q HN 0.417 nan 8.270 nan 0.000 0.444 76 I N 0.787 121.415 120.570 0.098 0.000 2.142 76 I HA -0.292 3.865 4.170 -0.022 0.000 0.240 76 I C 2.470 178.665 176.117 0.129 0.000 1.078 76 I CA 1.150 62.509 61.300 0.098 0.000 1.343 76 I CB -0.447 37.577 38.000 0.040 0.000 1.046 76 I HN 0.146 nan 8.210 nan 0.000 0.405 77 A N -0.243 122.629 122.820 0.088 0.000 1.902 77 A HA -0.281 4.026 4.320 -0.022 0.000 0.217 77 A C 2.544 180.211 177.584 0.138 0.000 1.181 77 A CA 1.890 53.978 52.037 0.085 0.000 0.623 77 A CB -1.360 17.664 19.000 0.039 0.000 0.818 77 A HN 0.638 nan 8.150 nan 0.000 0.443 78 C N -0.976 118.406 119.300 0.137 0.000 2.413 78 C HA -0.192 4.255 4.460 -0.022 0.000 0.278 78 C C 2.660 177.716 174.990 0.110 0.000 1.224 78 C CA 1.672 60.760 59.018 0.117 0.000 1.732 78 C CB -1.412 26.426 27.740 0.163 0.000 2.050 78 C HN 0.747 nan 8.230 nan 0.000 0.463 79 H N -1.917 117.230 119.070 0.129 0.000 2.387 79 H HA -0.205 4.337 4.556 -0.023 0.000 0.299 79 H C 2.130 177.518 175.328 0.101 0.000 1.099 79 H CA 2.458 58.598 56.048 0.153 0.000 1.315 79 H CB -0.679 29.212 29.762 0.215 0.000 1.380 79 H HN 0.747 nan 8.280 nan 0.000 0.513 80 Y N 0.840 121.155 120.300 0.025 0.000 2.181 80 Y HA -0.198 4.339 4.550 -0.022 0.000 0.288 80 Y C 2.512 178.349 175.900 -0.105 0.000 1.146 80 Y CA 1.339 59.415 58.100 -0.041 0.000 1.164 80 Y CB -0.260 38.209 38.460 0.015 0.000 0.982 80 Y HN 0.120 nan 8.280 nan 0.000 0.515 81 I N -0.141 120.441 120.570 0.020 0.000 2.179 81 I HA -0.282 3.875 4.170 -0.022 0.000 0.242 81 I C 2.156 178.128 176.117 -0.241 0.000 1.088 81 I CA 1.411 62.653 61.300 -0.097 0.000 1.357 81 I CB -1.307 36.658 38.000 -0.059 0.000 1.051 81 I HN 0.307 nan 8.210 nan 0.000 0.409 82 L N 0.739 121.795 121.223 -0.279 0.000 2.291 82 L HA -0.117 4.210 4.340 -0.022 0.000 0.214 82 L C 2.702 179.395 176.870 -0.296 0.000 1.120 82 L CA 1.265 55.910 54.840 -0.326 0.000 0.799 82 L CB -0.685 41.090 42.059 -0.474 0.000 0.925 82 L HN 0.302 nan 8.230 nan 0.000 0.446 83 S N -0.535 114.950 115.700 -0.358 0.000 2.402 83 S HA -0.016 4.441 4.470 -0.022 0.000 0.229 83 S C 1.707 176.150 174.600 -0.262 0.000 1.021 83 S CA 0.696 58.698 58.200 -0.330 0.000 0.974 83 S CB -0.594 62.367 63.200 -0.398 0.000 0.800 83 S HN 0.510 nan 8.310 nan 0.000 0.484 84 G N 1.472 110.093 108.800 -0.298 0.000 2.149 84 G HA2 -0.275 3.672 3.960 -0.022 0.000 0.235 84 G HA3 -0.275 3.672 3.960 -0.022 0.000 0.235 84 G C 0.354 175.113 174.900 -0.235 0.000 1.018 84 G CA 0.539 45.502 45.100 -0.229 0.000 0.728 84 G HN 0.587 nan 8.290 nan 0.000 0.508 85 D N 0.305 120.485 120.400 -0.367 0.000 2.077 85 D HA 0.115 4.742 4.640 -0.022 0.000 0.196 85 D C 1.712 177.897 176.300 -0.192 0.000 0.986 85 D CA 1.362 55.179 54.000 -0.305 0.000 0.829 85 D CB -0.226 40.292 40.800 -0.470 0.000 0.983 85 D HN 0.960 nan 8.370 nan 0.000 0.453 86 A N 0.402 123.095 122.820 -0.212 0.000 2.425 86 A HA 0.143 4.450 4.320 -0.022 0.000 0.249 86 A C 0.576 178.113 177.584 -0.078 0.000 1.084 86 A CA -0.093 51.909 52.037 -0.059 0.000 0.781 86 A CB 0.474 19.510 19.000 0.060 0.000 1.019 86 A HN 0.175 nan 8.150 nan 0.000 0.490 87 D N -0.190 120.166 120.400 -0.073 0.000 2.149 87 D HA 0.136 4.763 4.640 -0.022 0.000 0.201 87 D C 0.197 176.436 176.300 -0.101 0.000 0.972 87 D CA 1.292 55.254 54.000 -0.063 0.000 0.835 87 D CB 0.036 40.799 40.800 -0.062 0.000 0.966 87 D HN 0.338 nan 8.370 nan 0.000 0.476 88 L N -0.354 120.764 121.223 -0.176 0.000 2.424 88 L HA 0.472 4.799 4.340 -0.022 0.000 0.258 88 L C -2.057 174.744 176.870 -0.115 0.000 0.995 88 L CA -0.780 53.933 54.840 -0.212 0.000 0.821 88 L CB 1.810 43.562 42.059 -0.511 0.000 1.383 88 L HN -0.166 nan 8.230 nan 0.000 0.410 89 L N 4.395 125.571 121.223 -0.078 0.000 2.365 89 L HA 0.562 4.889 4.340 -0.022 0.000 0.273 89 L C -0.800 176.052 176.870 -0.030 0.000 1.000 89 L CA -0.580 54.240 54.840 -0.033 0.000 0.819 89 L CB 2.035 44.082 42.059 -0.020 0.000 1.284 89 L HN 0.510 nan 8.230 nan 0.000 0.418 90 I N 2.796 123.361 120.570 -0.008 0.000 2.310 90 I HA 0.136 4.292 4.170 -0.022 0.000 0.287 90 I C -0.035 176.085 176.117 0.004 0.000 1.073 90 I CA -0.333 60.967 61.300 0.000 0.000 1.216 90 I CB 0.881 38.890 38.000 0.014 0.000 1.415 90 I HN 0.513 nan 8.210 nan 0.000 0.480 91 N N 6.544 125.243 118.700 -0.002 0.000 2.399 91 N HA 0.123 4.850 4.740 -0.022 0.000 0.259 91 N C -0.734 174.778 175.510 0.003 0.000 1.160 91 N CA -0.156 52.893 53.050 -0.001 0.000 0.946 91 N CB 0.791 39.275 38.487 -0.005 0.000 1.156 91 N HN 0.246 nan 8.380 nan 0.000 0.489 92 V N 4.300 124.216 119.914 0.004 0.000 2.427 92 V HA 0.225 4.332 4.120 -0.022 0.000 0.268 92 V C 0.116 176.215 176.094 0.007 0.000 1.046 92 V CA -0.569 61.734 62.300 0.004 0.000 0.970 92 V CB 0.818 32.643 31.823 0.003 0.000 1.001 92 V HN 0.357 nan 8.190 nan 0.000 0.476 93 V N 4.087 124.009 119.914 0.012 0.000 2.448 93 V HA 0.318 4.425 4.120 -0.022 0.000 0.295 93 V C -0.179 175.927 176.094 0.021 0.000 1.025 93 V CA -0.744 61.568 62.300 0.021 0.000 0.859 93 V CB 2.056 33.894 31.823 0.024 0.000 0.988 93 V HN 0.934 nan 8.190 nan 0.000 0.431 94 D N 4.068 124.485 120.400 0.028 0.000 2.339 94 D HA 0.314 4.941 4.640 -0.022 0.000 0.256 94 D C 0.996 177.314 176.300 0.031 0.000 1.214 94 D CA 0.303 54.320 54.000 0.029 0.000 0.877 94 D CB 1.879 42.701 40.800 0.037 0.000 1.111 94 D HN 0.603 nan 8.370 nan 0.000 0.478 95 A N 3.126 125.960 122.820 0.023 0.000 2.067 95 A HA -0.105 4.202 4.320 -0.022 0.000 0.219 95 A C 1.955 179.553 177.584 0.024 0.000 1.158 95 A CA 1.450 53.500 52.037 0.021 0.000 0.661 95 A CB -0.398 18.611 19.000 0.015 0.000 0.801 95 A HN 0.600 nan 8.150 nan 0.000 0.452 96 S N -0.881 114.834 115.700 0.026 0.000 2.558 96 S HA 0.080 4.537 4.470 -0.022 0.000 0.217 96 S C 0.609 175.229 174.600 0.033 0.000 0.975 96 S CA 0.202 58.417 58.200 0.026 0.000 0.912 96 S CB -0.100 63.114 63.200 0.023 0.000 0.776 96 S HN 0.515 nan 8.310 nan 0.000 0.526 97 N N 0.955 119.680 118.700 0.043 0.000 2.610 97 N HA 0.246 4.973 4.740 -0.022 0.000 0.307 97 N C 0.407 175.954 175.510 0.061 0.000 1.813 97 N CA -0.114 52.968 53.050 0.054 0.000 0.901 97 N CB 1.104 39.633 38.487 0.069 0.000 1.354 97 N HN 0.178 nan 8.380 nan 0.000 0.491 98 L N 1.579 122.831 121.223 0.048 0.000 1.997 98 L HA -0.197 4.130 4.340 -0.022 0.000 0.216 98 L C 2.337 179.244 176.870 0.061 0.000 1.074 98 L CA 2.100 56.969 54.840 0.047 0.000 0.763 98 L CB -0.347 41.731 42.059 0.032 0.000 0.890 98 L HN 0.342 nan 8.230 nan 0.000 0.434 99 E N -0.551 119.685 120.200 0.059 0.000 2.049 99 E HA -0.349 3.988 4.350 -0.022 0.000 0.198 99 E C 2.465 179.131 176.600 0.110 0.000 1.007 99 E CA 1.808 58.252 56.400 0.074 0.000 0.809 99 E CB -0.297 29.448 29.700 0.074 0.000 0.749 99 E HN 0.524 nan 8.360 nan 0.000 0.450 100 R N 0.242 120.804 120.500 0.104 0.000 2.096 100 R HA -0.098 4.229 4.340 -0.022 0.000 0.235 100 R C 2.057 178.467 176.300 0.182 0.000 1.127 100 R CA 1.716 57.890 56.100 0.123 0.000 0.968 100 R CB -0.143 30.213 30.300 0.094 0.000 0.861 100 R HN 0.283 nan 8.270 nan 0.000 0.440 101 N N 0.264 119.056 118.700 0.153 0.000 2.270 101 N HA -0.115 4.611 4.740 -0.022 0.000 0.181 101 N C 1.609 177.205 175.510 0.143 0.000 1.016 101 N CA 0.892 54.030 53.050 0.147 0.000 0.870 101 N CB 0.044 38.589 38.487 0.096 0.000 0.979 101 N HN 0.278 nan 8.380 nan 0.000 0.431 102 L N 0.107 121.410 121.223 0.133 0.000 2.465 102 L HA -0.121 4.206 4.340 -0.022 0.000 0.224 102 L C 2.117 179.076 176.870 0.147 0.000 1.145 102 L CA 0.407 55.312 54.840 0.109 0.000 0.834 102 L CB -0.323 41.781 42.059 0.075 0.000 0.944 102 L HN 0.183 nan 8.230 nan 0.000 0.451 103 Y N 0.429 120.782 120.300 0.088 0.000 2.200 103 Y HA -0.287 4.246 4.550 -0.028 0.000 0.290 103 Y C 2.283 178.252 175.900 0.114 0.000 1.137 103 Y CA 1.680 59.846 58.100 0.110 0.000 1.163 103 Y CB 0.034 38.571 38.460 0.128 0.000 0.988 103 Y HN 0.092 nan 8.280 nan 0.000 0.518 104 L N -0.560 120.767 121.223 0.173 0.000 2.056 104 L HA -0.136 4.191 4.340 -0.022 0.000 0.207 104 L C 2.219 179.084 176.870 -0.008 0.000 1.078 104 L CA 2.436 57.321 54.840 0.075 0.000 0.749 104 L CB -1.146 40.984 42.059 0.119 0.000 0.901 104 L HN 0.200 nan 8.230 nan 0.000 0.433 105 T N 0.005 114.567 114.554 0.014 0.000 2.665 105 T HA -0.246 4.091 4.350 -0.022 0.000 0.268 105 T C 1.818 176.492 174.700 -0.043 0.000 1.035 105 T CA 2.014 64.107 62.100 -0.011 0.000 1.151 105 T CB -0.461 68.413 68.868 0.011 0.000 0.862 105 T HN 0.256 nan 8.240 nan 0.000 0.438 106 L N 0.811 122.005 121.223 -0.048 0.000 2.093 106 L HA -0.049 4.278 4.340 -0.022 0.000 0.208 106 L C 2.586 179.405 176.870 -0.085 0.000 1.085 106 L CA 1.620 56.425 54.840 -0.058 0.000 0.755 106 L CB -0.586 41.441 42.059 -0.053 0.000 0.904 106 L HN 0.278 nan 8.230 nan 0.000 0.435 107 Q N -0.841 118.879 119.800 -0.134 0.000 2.030 107 Q HA -0.230 4.097 4.340 -0.022 0.000 0.204 107 Q C 2.252 178.046 176.000 -0.344 0.000 0.986 107 Q CA 2.005 57.703 55.803 -0.175 0.000 0.843 107 Q CB -0.367 28.302 28.738 -0.116 0.000 0.904 107 Q HN 0.498 nan 8.270 nan 0.000 0.420 108 L N 0.251 121.334 121.223 -0.234 0.000 2.079 108 L HA -0.217 4.110 4.340 -0.022 0.000 0.210 108 L C 2.309 179.063 176.870 -0.194 0.000 1.081 108 L CA 0.981 55.687 54.840 -0.224 0.000 0.752 108 L CB -0.429 41.552 42.059 -0.130 0.000 0.896 108 L HN 0.253 nan 8.230 nan 0.000 0.433 109 L N -0.865 120.278 121.223 -0.134 0.000 2.131 109 L HA -0.119 4.208 4.340 -0.022 0.000 0.206 109 L C 2.480 179.299 176.870 -0.085 0.000 1.087 109 L CA 0.892 55.680 54.840 -0.087 0.000 0.767 109 L CB -0.378 41.653 42.059 -0.046 0.000 0.917 109 L HN 0.250 nan 8.230 nan 0.000 0.441 110 E N 0.222 120.363 120.200 -0.098 0.000 2.204 110 E HA -0.166 4.171 4.350 -0.022 0.000 0.194 110 E C 2.184 178.696 176.600 -0.146 0.000 0.989 110 E CA 0.817 57.193 56.400 -0.039 0.000 0.824 110 E CB 0.046 29.811 29.700 0.108 0.000 0.756 110 E HN 0.488 nan 8.360 nan 0.000 0.477 111 L N -0.588 120.428 121.223 -0.346 0.000 2.478 111 L HA 0.027 4.354 4.340 -0.022 0.000 0.223 111 L C 1.534 178.291 176.870 -0.188 0.000 1.140 111 L CA 0.526 55.147 54.840 -0.366 0.000 0.842 111 L CB -0.016 41.709 42.059 -0.557 0.000 0.953 111 L HN 0.303 nan 8.230 nan 0.000 0.452 112 G N 0.711 109.432 108.800 -0.131 0.000 2.184 112 G HA2 -0.309 3.638 3.960 -0.022 0.000 0.264 112 G HA3 -0.309 3.638 3.960 -0.022 0.000 0.264 112 G C 0.333 175.188 174.900 -0.075 0.000 0.975 112 G CA 0.025 45.079 45.100 -0.077 0.000 0.642 112 G HN 0.320 nan 8.290 nan 0.000 0.536 113 I N 2.132 122.638 120.570 -0.107 0.000 2.598 113 I HA 0.198 4.355 4.170 -0.022 0.000 0.284 113 I C -1.618 174.469 176.117 -0.050 0.000 1.140 113 I CA -1.761 59.486 61.300 -0.088 0.000 1.420 113 I CB 0.522 38.450 38.000 -0.120 0.000 1.387 113 I HN -0.125 nan 8.210 nan 0.000 0.553 114 P HA -0.058 nan 4.420 nan 0.000 0.260 114 P C -0.890 176.408 177.300 -0.003 0.000 1.172 114 P CA 0.231 63.347 63.100 0.027 0.000 0.760 114 P CB 0.277 32.033 31.700 0.094 0.000 0.773 115 C N 4.846 124.149 119.300 0.006 0.000 2.698 115 C HA 0.585 5.032 4.460 -0.022 0.000 0.309 115 C C -0.177 174.815 174.990 0.004 0.000 1.186 115 C CA -0.375 58.636 59.018 -0.010 0.000 1.474 115 C CB 1.028 28.756 27.740 -0.020 0.000 2.020 115 C HN 0.470 nan 8.230 nan 0.000 0.474 116 I N 3.016 123.583 120.570 -0.005 0.000 2.447 116 I HA 0.336 4.493 4.170 -0.022 0.000 0.287 116 I C -0.504 175.613 176.117 0.001 0.000 1.023 116 I CA -0.466 60.836 61.300 0.004 0.000 1.083 116 I CB 1.666 39.668 38.000 0.003 0.000 1.245 116 I HN 0.238 nan 8.210 nan 0.000 0.434 117 V N 5.846 125.762 119.914 0.004 0.000 2.408 117 V HA 0.362 4.469 4.120 -0.022 0.000 0.267 117 V C 0.652 176.748 176.094 0.004 0.000 1.047 117 V CA -0.367 61.935 62.300 0.004 0.000 0.937 117 V CB 1.243 33.069 31.823 0.005 0.000 0.999 117 V HN 0.813 nan 8.190 nan 0.000 0.472 118 A N 6.821 129.643 122.820 0.003 0.000 2.366 118 A HA 0.511 4.818 4.320 -0.022 0.000 0.322 118 A C -0.101 177.485 177.584 0.003 0.000 1.397 118 A CA -0.400 51.637 52.037 0.001 0.000 0.984 118 A CB -0.071 18.928 19.000 -0.002 0.000 1.149 118 A HN 0.836 nan 8.150 nan 0.000 0.540 119 L N 3.247 124.472 121.223 0.004 0.000 2.536 119 L HA 0.054 4.381 4.340 -0.022 0.000 0.282 119 L C 0.276 177.149 176.870 0.004 0.000 1.147 119 L CA -0.190 54.653 54.840 0.006 0.000 0.936 119 L CB -0.340 41.723 42.059 0.006 0.000 1.279 119 L HN 0.737 nan 8.230 nan 0.000 0.461 120 N N 3.092 121.796 118.700 0.006 0.000 2.458 120 N HA 0.369 5.096 4.740 -0.022 0.000 0.271 120 N C 0.360 175.874 175.510 0.006 0.000 1.210 120 N CA -0.305 52.747 53.050 0.004 0.000 0.978 120 N CB 1.053 39.542 38.487 0.003 0.000 1.206 120 N HN 0.460 nan 8.380 nan 0.000 0.536 121 M N 0.642 120.245 119.600 0.005 0.000 2.360 121 M HA -0.206 4.261 4.480 -0.022 0.000 0.202 121 M C 0.167 176.471 176.300 0.007 0.000 0.390 121 M CA 0.026 55.330 55.300 0.007 0.000 0.470 121 M CB -0.719 31.887 32.600 0.010 0.000 1.637 121 M HN 0.448 nan 8.290 nan 0.000 0.885 122 L N 0.678 121.904 121.223 0.004 0.000 2.275 122 L HA -0.157 4.170 4.340 -0.022 0.000 0.215 122 L C 2.313 179.186 176.870 0.004 0.000 1.119 122 L CA 2.587 57.430 54.840 0.004 0.000 0.790 122 L CB -0.779 41.281 42.059 0.002 0.000 0.919 122 L HN 0.629 nan 8.230 nan 0.000 0.443 123 D N -0.538 119.864 120.400 0.003 0.000 2.183 123 D HA -0.197 4.430 4.640 -0.022 0.000 0.203 123 D C 2.094 178.397 176.300 0.005 0.000 0.969 123 D CA 0.979 54.981 54.000 0.003 0.000 0.842 123 D CB -0.361 40.440 40.800 0.002 0.000 0.957 123 D HN 0.329 nan 8.370 nan 0.000 0.484 124 I N 0.890 121.464 120.570 0.006 0.000 2.333 124 I HA -0.089 4.068 4.170 -0.022 0.000 0.246 124 I C 2.695 178.818 176.117 0.009 0.000 1.106 124 I CA 0.793 62.098 61.300 0.008 0.000 1.411 124 I CB -0.285 37.722 38.000 0.011 0.000 1.082 124 I HN 0.004 nan 8.210 nan 0.000 0.420 125 A N 1.078 123.904 122.820 0.010 0.000 1.892 125 A HA -0.318 3.989 4.320 -0.022 0.000 0.218 125 A C 2.404 179.993 177.584 0.008 0.000 1.188 125 A CA 2.660 54.703 52.037 0.010 0.000 0.631 125 A CB -1.195 17.811 19.000 0.010 0.000 0.822 125 A HN 0.467 nan 8.150 nan 0.000 0.447 126 E N -0.795 119.409 120.200 0.006 0.000 2.077 126 E HA -0.171 4.166 4.350 -0.022 0.000 0.193 126 E C 2.262 178.865 176.600 0.005 0.000 0.989 126 E CA 2.729 59.132 56.400 0.005 0.000 0.800 126 E CB -1.294 28.408 29.700 0.004 0.000 0.746 126 E HN 0.908 nan 8.360 nan 0.000 0.452 127 K N 0.624 121.027 120.400 0.005 0.000 2.097 127 K HA -0.132 4.175 4.320 -0.022 0.000 0.206 127 K C 2.107 178.710 176.600 0.006 0.000 1.049 127 K CA 1.601 57.891 56.287 0.005 0.000 0.933 127 K CB -0.602 31.901 32.500 0.005 0.000 0.717 127 K HN 0.620 nan 8.250 nan 0.000 0.442 128 Q N -0.503 119.302 119.800 0.007 0.000 2.415 128 Q HA 0.032 4.359 4.340 -0.022 0.000 0.206 128 Q C 0.051 176.056 176.000 0.007 0.000 0.946 128 Q CA 0.229 56.037 55.803 0.008 0.000 0.951 128 Q CB 0.125 28.869 28.738 0.010 0.000 1.026 128 Q HN 0.713 nan 8.270 nan 0.000 0.510 129 N N 0.261 118.965 118.700 0.006 0.000 2.782 129 N HA -0.181 4.546 4.740 -0.022 0.000 0.251 129 N C -1.209 174.305 175.510 0.006 0.000 1.101 129 N CA 0.387 53.440 53.050 0.006 0.000 0.764 129 N CB -1.326 37.164 38.487 0.005 0.000 1.122 129 N HN 0.281 nan 8.380 nan 0.000 0.561 130 I N 0.374 120.948 120.570 0.007 0.000 2.312 130 I HA 0.438 4.595 4.170 -0.022 0.000 0.291 130 I C 1.162 177.283 176.117 0.007 0.000 1.031 130 I CA -0.107 61.197 61.300 0.008 0.000 1.293 130 I CB 1.075 39.081 38.000 0.011 0.000 1.403 130 I HN 0.294 nan 8.210 nan 0.000 0.484 131 R N 7.362 127.865 120.500 0.006 0.000 2.338 131 R HA 0.744 5.071 4.340 -0.022 0.000 0.317 131 R C -0.954 175.349 176.300 0.004 0.000 0.968 131 R CA -0.498 55.604 56.100 0.004 0.000 0.849 131 R CB 1.124 31.426 30.300 0.003 0.000 1.128 131 R HN 0.541 nan 8.270 nan 0.000 0.448 132 I N 1.915 122.487 120.570 0.004 0.000 2.378 132 I HA 0.301 4.458 4.170 -0.022 0.000 0.291 132 I C 0.203 176.321 176.117 0.002 0.000 0.992 132 I CA -0.991 60.311 61.300 0.004 0.000 1.154 132 I CB 1.809 39.812 38.000 0.005 0.000 1.315 132 I HN 0.824 nan 8.210 nan 0.000 0.448 133 E N 5.881 126.081 120.200 0.001 0.000 1.932 133 E HA 0.123 4.460 4.350 -0.022 0.000 0.275 133 E C 0.944 177.544 176.600 0.000 0.000 1.159 133 E CA -0.454 55.946 56.400 -0.000 0.000 0.905 133 E CB 0.604 30.303 29.700 -0.002 0.000 1.059 133 E HN 0.383 nan 8.360 nan 0.000 0.400 134 I N 3.600 124.171 120.570 0.001 0.000 2.127 134 I HA -0.275 3.882 4.170 -0.022 0.000 0.241 134 I C 1.614 177.732 176.117 0.002 0.000 1.075 134 I CA 1.280 62.581 61.300 0.002 0.000 1.334 134 I CB -0.916 37.085 38.000 0.003 0.000 1.040 134 I HN 0.543 nan 8.210 nan 0.000 0.405 135 D N 0.763 121.164 120.400 0.002 0.000 2.144 135 D HA -0.082 4.545 4.640 -0.022 0.000 0.199 135 D C 2.247 178.548 176.300 0.000 0.000 0.984 135 D CA 1.498 55.499 54.000 0.002 0.000 0.834 135 D CB 0.008 40.809 40.800 0.001 0.000 0.955 135 D HN 0.328 nan 8.370 nan 0.000 0.465 136 A N 0.101 122.920 122.820 -0.001 0.000 1.930 136 A HA -0.119 4.188 4.320 -0.022 0.000 0.217 136 A C 2.081 179.662 177.584 -0.004 0.000 1.175 136 A CA 0.923 52.958 52.037 -0.004 0.000 0.627 136 A CB -0.661 18.335 19.000 -0.005 0.000 0.815 136 A HN 0.283 nan 8.150 nan 0.000 0.443 137 L N -0.326 120.896 121.223 -0.003 0.000 2.017 137 L HA -0.092 4.235 4.340 -0.022 0.000 0.208 137 L C 2.601 179.470 176.870 -0.001 0.000 1.073 137 L CA 2.504 57.343 54.840 -0.002 0.000 0.745 137 L CB -0.825 41.234 42.059 0.000 0.000 0.894 137 L HN 0.332 nan 8.230 nan 0.000 0.432 138 S N -0.825 114.876 115.700 0.001 0.000 2.370 138 S HA -0.224 4.233 4.470 -0.022 0.000 0.226 138 S C 2.149 176.750 174.600 0.002 0.000 1.033 138 S CA 1.325 59.527 58.200 0.003 0.000 1.011 138 S CB -0.494 62.709 63.200 0.005 0.000 0.852 138 S HN 0.658 nan 8.310 nan 0.000 0.457 139 A N 0.884 123.704 122.820 0.000 0.000 1.972 139 A HA -0.061 4.246 4.320 -0.022 0.000 0.219 139 A C 2.236 179.818 177.584 -0.002 0.000 1.169 139 A CA 1.530 53.567 52.037 -0.001 0.000 0.635 139 A CB -0.410 18.588 19.000 -0.002 0.000 0.810 139 A HN 0.607 nan 8.150 nan 0.000 0.446 140 R N -1.024 119.473 120.500 -0.004 0.000 2.156 140 R HA 0.289 4.616 4.340 -0.022 0.000 0.207 140 R C 1.926 178.224 176.300 -0.005 0.000 1.040 140 R CA 0.516 56.612 56.100 -0.006 0.000 1.013 140 R CB -0.202 30.090 30.300 -0.012 0.000 0.931 140 R HN 0.443 nan 8.270 nan 0.000 0.465 141 L N -0.704 120.517 121.223 -0.004 0.000 2.109 141 L HA 0.074 4.401 4.340 -0.022 0.000 0.207 141 L C 1.252 178.121 176.870 -0.001 0.000 1.086 141 L CA 1.209 56.047 54.840 -0.003 0.000 0.760 141 L CB -0.287 41.771 42.059 -0.002 0.000 0.910 141 L HN 0.543 nan 8.230 nan 0.000 0.437 142 G N -0.151 108.649 108.800 0.001 0.000 2.132 142 G HA2 -0.249 3.697 3.960 -0.022 0.000 0.234 142 G HA3 -0.249 3.697 3.960 -0.022 0.000 0.234 142 G C 0.077 174.980 174.900 0.006 0.000 0.989 142 G CA -0.019 45.083 45.100 0.003 0.000 0.676 142 G HN 0.510 nan 8.290 nan 0.000 0.522 143 C N -2.978 116.327 119.300 0.007 0.000 3.236 143 C HA 0.909 5.356 4.460 -0.022 0.000 0.312 143 C C -2.656 172.343 174.990 0.015 0.000 1.374 143 C CA -2.299 56.726 59.018 0.013 0.000 1.455 143 C CB 1.404 29.151 27.740 0.011 0.000 1.834 143 C HN 0.145 nan 8.230 nan 0.000 0.460 144 P HA 0.336 nan 4.420 nan 0.000 0.268 144 P C -0.821 176.488 177.300 0.014 0.000 1.204 144 P CA 0.108 63.220 63.100 0.021 0.000 0.768 144 P CB 0.535 32.254 31.700 0.031 0.000 0.842 145 V N 5.421 125.341 119.914 0.011 0.000 2.444 145 V HA 0.344 4.450 4.120 -0.022 0.000 0.294 145 V C -0.083 176.015 176.094 0.008 0.000 1.022 145 V CA -0.475 61.830 62.300 0.008 0.000 0.850 145 V CB 1.443 33.270 31.823 0.007 0.000 0.992 145 V HN 0.361 nan 8.190 nan 0.000 0.426 146 I N 6.830 127.403 120.570 0.006 0.000 2.389 146 I HA 0.465 4.622 4.170 -0.022 0.000 0.288 146 I C -2.555 173.563 176.117 0.000 0.000 0.999 146 I CA -2.831 58.471 61.300 0.003 0.000 1.129 146 I CB 1.795 39.796 38.000 0.002 0.000 1.288 146 I HN 0.357 nan 8.210 nan 0.000 0.444 147 P HA 0.465 nan 4.420 nan 0.000 0.275 147 P C -0.754 176.543 177.300 -0.005 0.000 1.228 147 P CA -0.254 62.845 63.100 -0.001 0.000 0.786 147 P CB 0.996 32.696 31.700 -0.001 0.000 0.927 148 L N 1.636 122.855 121.223 -0.006 0.000 2.466 148 L HA 0.469 4.796 4.340 -0.022 0.000 0.258 148 L C -1.015 175.850 176.870 -0.008 0.000 0.973 148 L CA -1.074 53.760 54.840 -0.010 0.000 0.826 148 L CB 2.633 44.685 42.059 -0.013 0.000 1.372 148 L HN -0.011 nan 8.230 nan 0.000 0.409 149 V N 0.915 120.822 119.914 -0.011 0.000 2.327 149 V HA 0.180 4.287 4.120 -0.022 0.000 0.272 149 V C 0.678 176.764 176.094 -0.013 0.000 1.019 149 V CA -0.200 62.094 62.300 -0.009 0.000 0.814 149 V CB 0.970 32.789 31.823 -0.007 0.000 1.040 149 V HN 0.876 nan 8.190 nan 0.000 0.440 150 S N 2.547 118.239 115.700 -0.013 0.000 2.399 150 S HA -0.155 4.302 4.470 -0.022 0.000 0.231 150 S C 2.184 176.775 174.600 -0.015 0.000 1.022 150 S CA 2.060 60.250 58.200 -0.017 0.000 0.983 150 S CB 0.001 63.194 63.200 -0.011 0.000 0.803 150 S HN 0.981 nan 8.310 nan 0.000 0.480 151 T N -0.105 114.444 114.554 -0.009 0.000 2.915 151 T HA 0.003 4.340 4.350 -0.022 0.000 0.269 151 T C 1.835 176.529 174.700 -0.010 0.000 1.071 151 T CA 1.271 63.367 62.100 -0.007 0.000 1.132 151 T CB -0.414 68.453 68.868 -0.003 0.000 0.878 151 T HN 0.446 nan 8.240 nan 0.000 0.479 152 R N 0.709 121.202 120.500 -0.012 0.000 2.308 152 R HA 0.646 4.973 4.340 -0.022 0.000 0.202 152 R C 2.192 178.480 176.300 -0.019 0.000 0.898 152 R CA 0.967 57.059 56.100 -0.013 0.000 1.046 152 R CB -1.120 29.174 30.300 -0.010 0.000 1.026 152 R HN 0.982 nan 8.270 nan 0.000 0.512 153 G N -0.007 108.778 108.800 -0.025 0.000 2.179 153 G HA2 -0.295 3.652 3.960 -0.022 0.000 0.260 153 G HA3 -0.295 3.652 3.960 -0.022 0.000 0.260 153 G C 0.416 175.296 174.900 -0.034 0.000 0.977 153 G CA 0.257 45.336 45.100 -0.035 0.000 0.641 153 G HN 0.737 nan 8.290 nan 0.000 0.533 154 R N 0.541 121.026 120.500 -0.025 0.000 2.421 154 R HA 0.437 4.764 4.340 -0.022 0.000 0.305 154 R C 1.465 177.751 176.300 -0.023 0.000 1.039 154 R CA 1.391 57.478 56.100 -0.021 0.000 1.003 154 R CB -0.279 30.012 30.300 -0.015 0.000 0.959 154 R HN 1.386 nan 8.270 nan 0.000 0.427 155 G N 4.403 113.188 108.800 -0.024 0.000 2.184 155 G HA2 -0.200 3.747 3.960 -0.022 0.000 0.206 155 G HA3 -0.200 3.747 3.960 -0.022 0.000 0.206 155 G C 0.642 175.521 174.900 -0.034 0.000 0.995 155 G CA -0.043 45.043 45.100 -0.023 0.000 0.651 155 G HN 0.535 nan 8.290 nan 0.000 0.511 156 I N 2.284 122.825 120.570 -0.049 0.000 2.252 156 I HA -0.079 4.078 4.170 -0.022 0.000 0.245 156 I C 2.826 178.907 176.117 -0.060 0.000 1.102 156 I CA 2.181 63.436 61.300 -0.075 0.000 1.385 156 I CB -0.881 37.057 38.000 -0.103 0.000 1.064 156 I HN 0.553 nan 8.210 nan 0.000 0.414 157 E N 1.969 122.145 120.200 -0.040 0.000 2.267 157 E HA -0.177 4.160 4.350 -0.022 0.000 0.197 157 E C 1.897 178.493 176.600 -0.006 0.000 0.998 157 E CA 1.585 57.973 56.400 -0.021 0.000 0.830 157 E CB -0.490 29.201 29.700 -0.014 0.000 0.751 157 E HN 0.408 nan 8.360 nan 0.000 0.491 158 A N 1.001 123.816 122.820 -0.008 0.000 1.943 158 A HA 0.106 4.413 4.320 -0.022 0.000 0.213 158 A C 2.193 179.781 177.584 0.008 0.000 1.181 158 A CA 0.818 52.857 52.037 0.002 0.000 0.653 158 A CB -0.467 18.533 19.000 -0.000 0.000 0.833 158 A HN 0.258 nan 8.150 nan 0.000 0.451 159 L N 0.026 121.246 121.223 -0.005 0.000 2.093 159 L HA -0.055 4.272 4.340 -0.022 0.000 0.208 159 L C 2.075 178.959 176.870 0.023 0.000 1.085 159 L CA 2.007 56.846 54.840 -0.001 0.000 0.755 159 L CB -0.432 41.610 42.059 -0.029 0.000 0.904 159 L HN 0.284 nan 8.230 nan 0.000 0.435 160 K N -0.886 119.526 120.400 0.021 0.000 2.097 160 K HA -0.162 4.144 4.320 -0.022 0.000 0.205 160 K C 2.030 178.684 176.600 0.089 0.000 1.050 160 K CA 1.493 57.825 56.287 0.075 0.000 0.938 160 K CB -0.372 32.164 32.500 0.060 0.000 0.718 160 K HN 0.249 nan 8.250 nan 0.000 0.442 161 L N 1.055 122.315 121.223 0.061 0.000 2.083 161 L HA -0.120 4.207 4.340 -0.022 0.000 0.209 161 L C 2.187 179.103 176.870 0.077 0.000 1.083 161 L CA 1.608 56.486 54.840 0.065 0.000 0.752 161 L CB -0.505 41.580 42.059 0.042 0.000 0.899 161 L HN 0.099 nan 8.230 nan 0.000 0.433 162 A N -0.287 122.573 122.820 0.066 0.000 1.933 162 A HA -0.187 4.119 4.320 -0.022 0.000 0.218 162 A C 2.240 179.888 177.584 0.107 0.000 1.175 162 A CA 2.067 54.148 52.037 0.073 0.000 0.628 162 A CB -0.864 18.166 19.000 0.049 0.000 0.814 162 A HN 0.510 nan 8.150 nan 0.000 0.444 163 I N -0.103 120.525 120.570 0.096 0.000 2.179 163 I HA -0.242 3.915 4.170 -0.022 0.000 0.242 163 I C 1.805 178.044 176.117 0.203 0.000 1.088 163 I CA 1.509 62.857 61.300 0.081 0.000 1.357 163 I CB -0.481 37.551 38.000 0.053 0.000 1.051 163 I HN 0.233 nan 8.210 nan 0.000 0.409 164 D N 0.841 121.375 120.400 0.224 0.000 2.178 164 D HA -0.137 4.490 4.640 -0.022 0.000 0.201 164 D C 2.010 178.455 176.300 0.242 0.000 0.980 164 D CA 1.188 55.364 54.000 0.293 0.000 0.842 164 D CB -0.158 40.757 40.800 0.192 0.000 0.948 164 D HN 0.333 nan 8.370 nan 0.000 0.472 165 R N 0.121 120.725 120.500 0.173 0.000 2.359 165 R HA 0.048 4.375 4.340 -0.022 0.000 0.231 165 R C 0.060 176.420 176.300 0.100 0.000 0.913 165 R CA -0.378 55.787 56.100 0.107 0.000 1.075 165 R CB -0.090 30.255 30.300 0.074 0.000 1.087 165 R HN 0.279 nan 8.270 nan 0.000 0.515 166 Y N 1.898 122.209 120.300 0.017 0.000 2.713 166 Y HA 0.034 4.570 4.550 -0.023 0.000 0.341 166 Y C 0.038 175.934 175.900 -0.007 0.000 1.167 166 Y CA -0.901 57.195 58.100 -0.006 0.000 1.503 166 Y CB 0.190 38.630 38.460 -0.033 0.000 1.199 166 Y HN -0.079 nan 8.280 nan 0.000 0.525 167 K N 3.926 124.272 120.400 -0.091 0.000 2.288 167 K HA 0.879 5.186 4.320 -0.022 0.000 0.234 167 K C -0.561 176.006 176.600 -0.055 0.000 1.037 167 K CA -0.805 55.391 56.287 -0.152 0.000 0.914 167 K CB 0.901 33.353 32.500 -0.079 0.000 1.197 167 K HN 0.699 nan 8.250 nan 0.000 0.471 168 A N 1.456 124.243 122.820 -0.056 0.000 2.445 168 A HA 0.106 4.413 4.320 -0.022 0.000 0.242 168 A C -0.384 177.203 177.584 0.006 0.000 1.075 168 A CA -0.557 51.475 52.037 -0.009 0.000 0.777 168 A CB -0.399 18.588 19.000 -0.022 0.000 1.013 168 A HN 0.732 nan 8.150 nan 0.000 0.493 169 N N 2.057 120.766 118.700 0.015 0.000 2.454 169 N HA 0.028 4.755 4.740 -0.022 0.000 0.254 169 N C 0.019 175.531 175.510 0.003 0.000 1.228 169 N CA 0.186 53.242 53.050 0.010 0.000 0.900 169 N CB 0.326 38.816 38.487 0.004 0.000 1.089 169 N HN 0.593 nan 8.380 nan 0.000 0.449 170 E N 0.914 121.117 120.200 0.004 0.000 2.529 170 E HA -0.141 4.196 4.350 -0.022 0.000 0.259 170 E C 0.082 176.684 176.600 0.004 0.000 0.966 170 E CA 0.263 56.665 56.400 0.003 0.000 0.937 170 E CB 0.264 29.966 29.700 0.004 0.000 0.923 170 E HN 0.376 nan 8.360 nan 0.000 0.468 171 N N 2.507 121.211 118.700 0.005 0.000 3.243 171 N HA 0.023 4.750 4.740 -0.022 0.000 0.310 171 N C -0.906 174.613 175.510 0.015 0.000 1.313 171 N CA -0.030 53.026 53.050 0.010 0.000 1.204 171 N CB 0.074 38.566 38.487 0.009 0.000 1.483 171 N HN 0.143 nan 8.380 nan 0.000 0.553 172 V N 0.493 120.416 119.914 0.014 0.000 2.732 172 V HA 0.144 4.251 4.120 -0.022 0.000 0.297 172 V C 0.352 176.461 176.094 0.026 0.000 1.060 172 V CA -0.733 61.577 62.300 0.017 0.000 1.038 172 V CB 1.264 33.093 31.823 0.011 0.000 1.003 172 V HN 0.393 nan 8.190 nan 0.000 0.481 173 E N 4.291 124.511 120.200 0.033 0.000 2.217 173 E HA 0.146 4.483 4.350 -0.022 0.000 0.279 173 E C 0.199 176.821 176.600 0.036 0.000 1.068 173 E CA -0.124 56.305 56.400 0.048 0.000 0.882 173 E CB 0.901 30.644 29.700 0.072 0.000 1.039 173 E HN 0.644 nan 8.360 nan 0.000 0.418 174 L N 3.772 125.015 121.223 0.033 0.000 2.117 174 L HA 0.100 4.427 4.340 -0.022 0.000 0.200 174 L C 0.392 177.249 176.870 -0.022 0.000 1.110 174 L CA 0.314 55.160 54.840 0.010 0.000 0.774 174 L CB -0.001 42.069 42.059 0.019 0.000 0.934 174 L HN 0.307 nan 8.230 nan 0.000 0.456 175 V N -0.641 119.235 119.914 -0.064 0.000 2.394 175 V HA 0.128 4.235 4.120 -0.022 0.000 0.282 175 V C -0.665 175.261 176.094 -0.280 0.000 1.031 175 V CA -0.531 61.611 62.300 -0.263 0.000 0.881 175 V CB 0.970 32.452 31.823 -0.570 0.000 0.982 175 V HN 0.237 nan 8.190 nan 0.000 0.451 176 H N 4.767 123.666 119.070 -0.284 0.000 2.882 176 H HA 0.407 4.952 4.556 -0.018 0.000 0.258 176 H C -0.608 174.640 175.328 -0.135 0.000 1.579 176 H CA -0.254 55.710 56.048 -0.140 0.000 1.340 176 H CB -0.320 29.403 29.762 -0.066 0.000 1.645 176 H HN 0.590 nan 8.280 nan 0.000 0.541 177 Y N 1.880 122.126 120.300 -0.090 0.000 2.326 177 Y HA 0.294 4.838 4.550 -0.010 0.000 0.333 177 Y C 1.043 176.885 175.900 -0.097 0.000 1.240 177 Y CA -0.418 57.657 58.100 -0.042 0.000 1.365 177 Y CB 0.715 39.159 38.460 -0.027 0.000 1.289 177 Y HN 0.617 nan 8.280 nan 0.000 0.548 178 A N 2.051 124.978 122.820 0.178 0.000 2.511 178 A HA -0.019 4.287 4.320 -0.022 0.000 0.242 178 A C 1.362 178.970 177.584 0.039 0.000 1.069 178 A CA -0.460 51.635 52.037 0.095 0.000 0.763 178 A CB 0.353 19.416 19.000 0.105 0.000 1.001 178 A HN 0.910 nan 8.150 nan 0.000 0.498 179 Q N 2.343 122.146 119.800 0.004 0.000 2.112 179 Q HA -0.114 4.212 4.340 -0.022 0.000 0.206 179 Q C -0.964 175.025 176.000 -0.017 0.000 0.987 179 Q CA 2.849 58.645 55.803 -0.012 0.000 0.858 179 Q CB -1.141 27.592 28.738 -0.009 0.000 0.905 179 Q HN 0.646 nan 8.270 nan 0.000 0.420 180 P HA -0.110 nan 4.420 nan 0.000 0.222 180 P C 0.805 178.077 177.300 -0.047 0.000 1.147 180 P CA 1.018 64.096 63.100 -0.037 0.000 0.790 180 P CB -0.049 31.622 31.700 -0.048 0.000 0.780 181 L N -1.690 119.509 121.223 -0.040 0.000 2.072 181 L HA -0.115 4.212 4.340 -0.022 0.000 0.205 181 L C 2.364 179.166 176.870 -0.113 0.000 1.079 181 L CA 1.137 55.935 54.840 -0.070 0.000 0.752 181 L CB -0.798 41.239 42.059 -0.036 0.000 0.906 181 L HN -0.037 nan 8.230 nan 0.000 0.436 182 L N -0.379 120.795 121.223 -0.081 0.000 2.056 182 L HA -0.195 4.132 4.340 -0.022 0.000 0.207 182 L C 2.334 179.165 176.870 -0.065 0.000 1.078 182 L CA 0.940 55.730 54.840 -0.083 0.000 0.749 182 L CB -0.624 41.416 42.059 -0.033 0.000 0.901 182 L HN 0.337 nan 8.230 nan 0.000 0.433 183 N N -0.051 118.619 118.700 -0.049 0.000 2.120 183 N HA -0.212 4.515 4.740 -0.022 0.000 0.188 183 N C 1.858 177.339 175.510 -0.049 0.000 1.024 183 N CA 1.184 54.209 53.050 -0.042 0.000 0.852 183 N CB -0.173 38.293 38.487 -0.034 0.000 1.003 183 N HN 0.231 nan 8.380 nan 0.000 0.424 184 E N 0.416 120.582 120.200 -0.057 0.000 2.158 184 E HA 0.140 4.477 4.350 -0.022 0.000 0.191 184 E C 1.750 178.311 176.600 -0.064 0.000 0.982 184 E CA 0.749 57.115 56.400 -0.057 0.000 0.823 184 E CB -0.223 29.444 29.700 -0.055 0.000 0.766 184 E HN 0.329 nan 8.360 nan 0.000 0.468 185 A N 0.732 123.500 122.820 -0.086 0.000 1.898 185 A HA -0.196 4.111 4.320 -0.022 0.000 0.216 185 A C 2.131 179.679 177.584 -0.060 0.000 1.181 185 A CA 1.751 53.731 52.037 -0.094 0.000 0.620 185 A CB -0.638 18.270 19.000 -0.153 0.000 0.819 185 A HN 0.330 nan 8.150 nan 0.000 0.442 186 D N -0.462 119.906 120.400 -0.052 0.000 2.178 186 D HA -0.135 4.492 4.640 -0.022 0.000 0.202 186 D C 2.178 178.458 176.300 -0.033 0.000 0.974 186 D CA 1.467 55.447 54.000 -0.033 0.000 0.841 186 D CB 0.066 40.850 40.800 -0.028 0.000 0.953 186 D HN 0.406 nan 8.370 nan 0.000 0.478 187 S N -0.129 115.545 115.700 -0.043 0.000 2.368 187 S HA -0.119 4.338 4.470 -0.022 0.000 0.225 187 S C 2.351 176.918 174.600 -0.054 0.000 1.030 187 S CA 0.733 58.900 58.200 -0.054 0.000 0.999 187 S CB -0.303 62.861 63.200 -0.062 0.000 0.844 187 S HN 0.310 nan 8.310 nan 0.000 0.459 188 L N 0.901 122.104 121.223 -0.033 0.000 2.109 188 L HA 0.026 4.352 4.340 -0.022 0.000 0.207 188 L C 3.055 179.932 176.870 0.012 0.000 1.086 188 L CA 1.075 55.914 54.840 -0.001 0.000 0.760 188 L CB -0.719 41.343 42.059 0.005 0.000 0.910 188 L HN 0.455 nan 8.230 nan 0.000 0.437 189 A N 0.614 123.434 122.820 0.000 0.000 1.902 189 A HA -0.224 4.083 4.320 -0.022 0.000 0.217 189 A C 2.556 180.148 177.584 0.014 0.000 1.181 189 A CA 2.124 54.169 52.037 0.014 0.000 0.623 189 A CB -0.707 18.299 19.000 0.010 0.000 0.818 189 A HN 0.340 nan 8.150 nan 0.000 0.443 190 K N -0.648 119.751 120.400 -0.002 0.000 2.519 190 K HA 0.230 4.537 4.320 -0.022 0.000 0.196 190 K C 1.462 178.063 176.600 0.001 0.000 1.041 190 K CA 1.494 57.778 56.287 -0.005 0.000 0.954 190 K CB -0.838 31.651 32.500 -0.018 0.000 0.774 190 K HN 0.354 nan 8.250 nan 0.000 0.480 191 V N 0.290 120.211 119.914 0.011 0.000 3.645 191 V HA 0.243 4.350 4.120 -0.022 0.000 0.275 191 V C 0.882 177.010 176.094 0.055 0.000 1.356 191 V CA -0.046 62.273 62.300 0.032 0.000 1.051 191 V CB -0.127 31.718 31.823 0.036 0.000 0.828 191 V HN 0.575 nan 8.190 nan 0.000 0.441 192 M N 0.952 120.583 119.600 0.052 0.000 2.202 192 M HA 0.281 4.748 4.480 -0.022 0.000 0.316 192 M C -2.079 174.250 176.300 0.048 0.000 1.138 192 M CA -1.322 54.013 55.300 0.058 0.000 1.151 192 M CB -0.142 32.497 32.600 0.065 0.000 1.422 192 M HN -0.076 nan 8.290 nan 0.000 0.471 193 P HA -0.023 nan 4.420 nan 0.000 0.263 193 P C -0.187 177.134 177.300 0.035 0.000 1.175 193 P CA 0.386 63.512 63.100 0.043 0.000 0.761 193 P CB 0.430 32.160 31.700 0.050 0.000 0.794 194 S N 1.770 117.486 115.700 0.026 0.000 2.399 194 S HA -0.158 4.299 4.470 -0.022 0.000 0.231 194 S C 1.324 175.934 174.600 0.016 0.000 1.022 194 S CA 1.477 59.688 58.200 0.019 0.000 0.983 194 S CB -0.594 62.615 63.200 0.015 0.000 0.803 194 S HN 0.677 nan 8.310 nan 0.000 0.480 195 D N 1.275 121.685 120.400 0.018 0.000 2.371 195 D HA -0.054 4.573 4.640 -0.022 0.000 0.221 195 D C 0.392 176.697 176.300 0.008 0.000 0.986 195 D CA 0.308 54.315 54.000 0.011 0.000 0.899 195 D CB -0.303 40.505 40.800 0.012 0.000 0.902 195 D HN 0.359 nan 8.370 nan 0.000 0.530 196 I N 1.480 122.060 120.570 0.018 0.000 2.365 196 I HA 0.208 4.365 4.170 -0.022 0.000 0.291 196 I C -2.197 173.927 176.117 0.010 0.000 1.004 196 I CA -2.333 58.976 61.300 0.015 0.000 1.311 196 I CB 1.175 39.199 38.000 0.039 0.000 1.401 196 I HN -0.360 nan 8.210 nan 0.000 0.491 197 P HA -0.052 nan 4.420 nan 0.000 0.266 197 P C 0.571 177.877 177.300 0.011 0.000 1.195 197 P CA -0.223 62.875 63.100 -0.004 0.000 0.768 197 P CB 0.652 32.340 31.700 -0.020 0.000 0.838 198 L N 4.415 125.646 121.223 0.012 0.000 2.042 198 L HA -0.208 4.119 4.340 -0.022 0.000 0.210 198 L C 2.163 179.053 176.870 0.033 0.000 1.076 198 L CA 2.055 56.908 54.840 0.021 0.000 0.749 198 L CB -0.867 41.201 42.059 0.015 0.000 0.893 198 L HN 0.285 nan 8.230 nan 0.000 0.432 199 K N -1.091 119.324 120.400 0.025 0.000 2.103 199 K HA -0.214 4.093 4.320 -0.022 0.000 0.207 199 K C 2.074 178.712 176.600 0.064 0.000 1.048 199 K CA 1.824 58.133 56.287 0.036 0.000 0.930 199 K CB -0.065 32.439 32.500 0.008 0.000 0.716 199 K HN 0.546 nan 8.250 nan 0.000 0.444 200 Q N -0.568 119.256 119.800 0.040 0.000 2.187 200 Q HA -0.062 4.265 4.340 -0.022 0.000 0.199 200 Q C 2.110 178.207 176.000 0.162 0.000 0.957 200 Q CA 0.863 56.709 55.803 0.071 0.000 0.857 200 Q CB 0.080 28.814 28.738 -0.008 0.000 0.929 200 Q HN 0.274 nan 8.270 nan 0.000 0.453 201 R N 0.541 121.103 120.500 0.104 0.000 2.092 201 R HA -0.034 4.293 4.340 -0.022 0.000 0.231 201 R C 2.275 178.629 176.300 0.090 0.000 1.119 201 R CA 0.898 57.056 56.100 0.097 0.000 0.970 201 R CB -0.052 30.284 30.300 0.060 0.000 0.864 201 R HN 0.128 nan 8.270 nan 0.000 0.440 202 R N -0.491 120.060 120.500 0.085 0.000 2.081 202 R HA -0.187 4.140 4.340 -0.022 0.000 0.235 202 R C 1.945 178.286 176.300 0.068 0.000 1.131 202 R CA 1.738 57.869 56.100 0.052 0.000 0.960 202 R CB -0.331 29.995 30.300 0.044 0.000 0.856 202 R HN 0.322 nan 8.270 nan 0.000 0.436 203 W N 1.303 122.577 121.300 -0.043 0.000 2.358 203 W HA -0.167 4.499 4.660 0.009 0.000 0.303 203 W C 1.489 177.989 176.519 -0.032 0.000 1.208 203 W CA 1.328 58.649 57.345 -0.040 0.000 1.274 203 W CB -0.288 29.156 29.460 -0.027 0.000 1.138 203 W HN -0.019 nan 8.180 nan 0.000 0.515 204 L N 0.565 121.864 121.223 0.126 0.000 2.079 204 L HA -0.138 4.189 4.340 -0.022 0.000 0.210 204 L C 2.745 179.523 176.870 -0.153 0.000 1.081 204 L CA 1.512 56.312 54.840 -0.065 0.000 0.752 204 L CB -1.537 40.605 42.059 0.139 0.000 0.896 204 L HN 0.242 nan 8.230 nan 0.000 0.433 205 G N 0.121 108.867 108.800 -0.090 0.000 2.480 205 G HA2 -0.270 3.677 3.960 -0.022 0.000 0.216 205 G HA3 -0.270 3.677 3.960 -0.022 0.000 0.216 205 G C 1.460 176.253 174.900 -0.178 0.000 1.200 205 G CA 0.572 45.610 45.100 -0.102 0.000 0.782 205 G HN 0.096 nan 8.290 nan 0.000 0.554 206 L N 0.606 121.675 121.223 -0.256 0.000 2.021 206 L HA -0.153 4.174 4.340 -0.022 0.000 0.215 206 L C 3.066 179.746 176.870 -0.317 0.000 1.074 206 L CA 1.510 56.157 54.840 -0.323 0.000 0.760 206 L CB -1.162 40.646 42.059 -0.420 0.000 0.889 206 L HN 0.232 nan 8.230 nan 0.000 0.433 207 Q N -1.173 118.338 119.800 -0.481 0.000 2.077 207 Q HA -0.216 4.111 4.340 -0.022 0.000 0.206 207 Q C 2.297 178.166 176.000 -0.220 0.000 0.989 207 Q CA 1.789 57.327 55.803 -0.442 0.000 0.853 207 Q CB -0.412 27.914 28.738 -0.686 0.000 0.907 207 Q HN 0.533 nan 8.270 nan 0.000 0.418 208 M N -0.055 119.441 119.600 -0.173 0.000 2.086 208 M HA -0.170 4.297 4.480 -0.022 0.000 0.261 208 M C 2.293 178.551 176.300 -0.071 0.000 1.067 208 M CA 1.298 56.544 55.300 -0.090 0.000 1.116 208 M CB -0.433 32.130 32.600 -0.060 0.000 1.348 208 M HN 0.133 nan 8.290 nan 0.000 0.407 209 L N -0.349 120.823 121.223 -0.085 0.000 2.191 209 L HA -0.194 4.133 4.340 -0.022 0.000 0.212 209 L C 2.408 179.253 176.870 -0.042 0.000 1.103 209 L CA 1.151 55.955 54.840 -0.061 0.000 0.769 209 L CB -0.600 41.413 42.059 -0.076 0.000 0.908 209 L HN 0.393 nan 8.230 nan 0.000 0.438 210 E N -0.249 119.919 120.200 -0.054 0.000 2.285 210 E HA -0.087 4.249 4.350 -0.022 0.000 0.194 210 E C 1.432 178.027 176.600 -0.008 0.000 0.997 210 E CA 0.701 57.090 56.400 -0.018 0.000 0.845 210 E CB 0.232 29.922 29.700 -0.018 0.000 0.782 210 E HN 0.495 nan 8.360 nan 0.000 0.491 211 G N 1.607 110.394 108.800 -0.022 0.000 2.205 211 G HA2 -0.205 3.742 3.960 -0.022 0.000 0.180 211 G HA3 -0.205 3.742 3.960 -0.022 0.000 0.180 211 G C -0.143 174.753 174.900 -0.006 0.000 1.004 211 G CA 0.009 45.104 45.100 -0.009 0.000 0.670 211 G HN 0.332 nan 8.290 nan 0.000 0.496 212 D N 0.969 121.359 120.400 -0.018 0.000 2.426 212 D HA 0.252 4.879 4.640 -0.022 0.000 0.261 212 D C 1.706 178.008 176.300 0.004 0.000 1.245 212 D CA 0.062 54.059 54.000 -0.005 0.000 0.917 212 D CB 0.067 40.842 40.800 -0.042 0.000 1.123 212 D HN 0.338 nan 8.370 nan 0.000 0.508 213 I N 3.725 124.308 120.570 0.021 0.000 2.235 213 I HA -0.209 3.948 4.170 -0.022 0.000 0.241 213 I C 2.725 178.863 176.117 0.036 0.000 1.085 213 I CA 1.182 62.494 61.300 0.020 0.000 1.378 213 I CB -0.703 37.308 38.000 0.018 0.000 1.076 213 I HN 0.537 nan 8.210 nan 0.000 0.415 214 Y N 0.138 120.476 120.300 0.063 0.000 2.315 214 Y HA -0.265 4.272 4.550 -0.022 0.000 0.288 214 Y C 2.788 178.779 175.900 0.152 0.000 1.154 214 Y CA 1.896 60.053 58.100 0.095 0.000 1.229 214 Y CB -1.222 37.319 38.460 0.134 0.000 0.980 214 Y HN 0.300 nan 8.280 nan 0.000 0.540 215 S N -0.464 115.329 115.700 0.155 0.000 2.442 215 S HA -0.200 4.257 4.470 -0.022 0.000 0.236 215 S C 2.084 176.796 174.600 0.187 0.000 1.007 215 S CA 1.231 59.559 58.200 0.213 0.000 0.965 215 S CB -0.479 62.744 63.200 0.038 0.000 0.773 215 S HN 0.783 nan 8.310 nan 0.000 0.504 216 R N 0.617 121.164 120.500 0.078 0.000 2.115 216 R HA 0.067 4.394 4.340 -0.022 0.000 0.230 216 R C 2.591 178.891 176.300 -0.001 0.000 1.111 216 R CA 1.110 57.230 56.100 0.034 0.000 0.976 216 R CB -0.526 29.774 30.300 0.001 0.000 0.870 216 R HN 0.465 nan 8.270 nan 0.000 0.445 217 A N 0.439 123.206 122.820 -0.089 0.000 2.024 217 A HA -0.169 4.138 4.320 -0.022 0.000 0.220 217 A C 1.333 178.742 177.584 -0.292 0.000 1.164 217 A CA 1.176 53.061 52.037 -0.253 0.000 0.643 217 A CB -0.445 18.297 19.000 -0.430 0.000 0.806 217 A HN 0.389 nan 8.150 nan 0.000 0.451 218 Y N -1.564 118.778 120.300 0.071 0.000 2.478 218 Y HA 0.373 4.907 4.550 -0.026 0.000 0.261 218 Y C 2.307 178.244 175.900 0.062 0.000 1.127 218 Y CA 0.292 58.439 58.100 0.078 0.000 1.288 218 Y CB 0.066 38.590 38.460 0.107 0.000 1.084 218 Y HN 0.258 nan 8.280 nan 0.000 0.530 219 A N 0.206 123.126 122.820 0.166 0.000 2.259 219 A HA 0.455 4.762 4.320 -0.022 0.000 0.208 219 A C 1.950 179.577 177.584 0.071 0.000 1.201 219 A CA 0.867 52.971 52.037 0.112 0.000 0.824 219 A CB -1.165 17.884 19.000 0.083 0.000 0.838 219 A HN 0.549 nan 8.150 nan 0.000 0.485 220 G N -0.888 107.945 108.800 0.055 0.000 2.601 220 G HA2 -0.208 3.739 3.960 -0.022 0.000 0.306 220 G HA3 -0.208 3.739 3.960 -0.022 0.000 0.306 220 G C 0.777 175.684 174.900 0.013 0.000 1.172 220 G CA 1.033 46.153 45.100 0.033 0.000 0.966 220 G HN 1.455 nan 8.290 nan 0.000 0.542 221 E N 0.190 120.400 120.200 0.016 0.000 2.603 221 E HA 0.732 5.069 4.350 -0.022 0.000 0.211 221 E C 1.929 178.512 176.600 -0.029 0.000 0.995 221 E CA 1.368 57.760 56.400 -0.013 0.000 0.990 221 E CB 0.208 29.901 29.700 -0.011 0.000 1.036 221 E HN 1.923 nan 8.360 nan 0.000 0.475 222 A N 0.472 123.308 122.820 0.027 0.000 2.119 222 A HA 0.032 4.339 4.320 -0.022 0.000 0.217 222 A C 2.336 179.921 177.584 0.003 0.000 1.153 222 A CA 1.568 53.660 52.037 0.091 0.000 0.692 222 A CB -0.400 18.672 19.000 0.121 0.000 0.799 222 A HN 0.384 nan 8.150 nan 0.000 0.458 223 S N 0.601 116.275 115.700 -0.043 0.000 2.440 223 S HA -0.246 4.211 4.470 -0.022 0.000 0.238 223 S C 2.037 176.572 174.600 -0.109 0.000 1.010 223 S CA 1.465 59.633 58.200 -0.054 0.000 0.972 223 S CB -0.397 62.776 63.200 -0.044 0.000 0.774 223 S HN 0.932 nan 8.310 nan 0.000 0.501 224 Q N 0.882 120.543 119.800 -0.233 0.000 2.170 224 Q HA -0.161 4.166 4.340 -0.022 0.000 0.203 224 Q C 1.176 177.010 176.000 -0.275 0.000 0.976 224 Q CA 1.422 57.044 55.803 -0.302 0.000 0.858 224 Q CB -0.593 27.887 28.738 -0.429 0.000 0.907 224 Q HN 0.619 nan 8.270 nan 0.000 0.433 225 H N -0.179 118.885 119.070 -0.011 0.000 2.548 225 H HA 0.077 4.615 4.556 -0.030 0.000 0.265 225 H C 1.867 177.185 175.328 -0.017 0.000 0.969 225 H CA 0.357 56.398 56.048 -0.013 0.000 1.155 225 H CB 0.320 30.075 29.762 -0.013 0.000 1.394 225 H HN 0.216 nan 8.280 nan 0.000 0.570 226 L N 1.612 122.866 121.223 0.052 0.000 1.994 226 L HA -0.139 4.187 4.340 -0.022 0.000 0.208 226 L C 1.517 178.396 176.870 0.014 0.000 1.071 226 L CA 1.810 56.664 54.840 0.024 0.000 0.745 226 L CB -0.412 41.646 42.059 -0.001 0.000 0.892 226 L HN -0.043 nan 8.230 nan 0.000 0.431 227 D N -0.254 120.150 120.400 0.006 0.000 2.178 227 D HA -0.111 4.516 4.640 -0.022 0.000 0.201 227 D C 2.127 178.432 176.300 0.008 0.000 0.980 227 D CA 1.420 55.421 54.000 0.002 0.000 0.842 227 D CB -0.116 40.682 40.800 -0.004 0.000 0.948 227 D HN 0.518 nan 8.370 nan 0.000 0.472 228 A N 0.590 123.422 122.820 0.021 0.000 1.970 228 A HA 0.172 4.479 4.320 -0.022 0.000 0.216 228 A C 2.243 179.835 177.584 0.013 0.000 1.170 228 A CA 1.428 53.477 52.037 0.021 0.000 0.645 228 A CB -0.373 18.649 19.000 0.037 0.000 0.816 228 A HN 0.199 nan 8.150 nan 0.000 0.447 229 A N 0.051 122.881 122.820 0.017 0.000 1.902 229 A HA -0.023 4.284 4.320 -0.022 0.000 0.217 229 A C 2.101 179.678 177.584 -0.011 0.000 1.181 229 A CA 1.456 53.494 52.037 0.001 0.000 0.623 229 A CB -0.564 18.438 19.000 0.003 0.000 0.818 229 A HN 0.453 nan 8.150 nan 0.000 0.443 230 L N -0.809 120.409 121.223 -0.008 0.000 2.093 230 L HA -0.131 4.196 4.340 -0.022 0.000 0.208 230 L C 3.049 179.913 176.870 -0.011 0.000 1.085 230 L CA 0.852 55.685 54.840 -0.012 0.000 0.755 230 L CB -0.496 41.558 42.059 -0.008 0.000 0.904 230 L HN 0.420 nan 8.230 nan 0.000 0.435 231 A N 0.154 122.970 122.820 -0.006 0.000 1.908 231 A HA -0.224 4.083 4.320 -0.022 0.000 0.218 231 A C 2.422 180.000 177.584 -0.010 0.000 1.181 231 A CA 1.604 53.638 52.037 -0.006 0.000 0.627 231 A CB -0.460 18.539 19.000 -0.002 0.000 0.818 231 A HN 0.302 nan 8.150 nan 0.000 0.445 232 R N -0.805 119.687 120.500 -0.013 0.000 2.075 232 R HA 0.007 4.334 4.340 -0.022 0.000 0.232 232 R C 2.043 178.328 176.300 -0.026 0.000 1.126 232 R CA 1.389 57.479 56.100 -0.018 0.000 0.963 232 R CB -0.434 29.855 30.300 -0.018 0.000 0.858 232 R HN 0.521 nan 8.270 nan 0.000 0.435 233 L N 0.163 121.367 121.223 -0.032 0.000 2.191 233 L HA -0.139 4.188 4.340 -0.022 0.000 0.212 233 L C 2.261 179.101 176.870 -0.051 0.000 1.103 233 L CA 1.154 55.965 54.840 -0.048 0.000 0.769 233 L CB -0.259 41.770 42.059 -0.050 0.000 0.908 233 L HN 0.129 nan 8.230 nan 0.000 0.438 234 R N -0.055 120.427 120.500 -0.031 0.000 2.285 234 R HA -0.093 4.234 4.340 -0.022 0.000 0.213 234 R C 1.458 177.745 176.300 -0.022 0.000 1.068 234 R CA 0.888 56.974 56.100 -0.023 0.000 1.004 234 R CB -0.396 29.898 30.300 -0.010 0.000 0.873 234 R HN 0.550 nan 8.270 nan 0.000 0.467 235 N N 0.450 119.136 118.700 -0.024 0.000 2.424 235 N HA -0.081 4.646 4.740 -0.022 0.000 0.178 235 N C 0.845 176.339 175.510 -0.026 0.000 1.060 235 N CA 0.542 53.580 53.050 -0.020 0.000 0.901 235 N CB 0.376 38.853 38.487 -0.016 0.000 0.979 235 N HN 0.355 nan 8.380 nan 0.000 0.451 236 E N 0.271 120.445 120.200 -0.043 0.000 2.572 236 E HA 0.133 4.470 4.350 -0.022 0.000 0.220 236 E C 0.181 176.725 176.600 -0.092 0.000 0.945 236 E CA 0.081 56.449 56.400 -0.054 0.000 1.070 236 E CB 0.461 30.130 29.700 -0.052 0.000 1.090 236 E HN 0.285 nan 8.360 nan 0.000 0.506 237 M N 0.208 119.739 119.600 -0.116 0.000 2.578 237 M HA 0.344 4.811 4.480 -0.022 0.000 0.276 237 M C -0.803 175.461 176.300 -0.060 0.000 1.245 237 M CA -0.702 54.492 55.300 -0.177 0.000 0.871 237 M CB 2.031 34.291 32.600 -0.567 0.000 1.722 237 M HN -0.203 nan 8.290 nan 0.000 0.473 238 D N 0.328 120.760 120.400 0.052 0.000 2.097 238 D HA -0.076 4.551 4.640 -0.022 0.000 0.195 238 D C -0.109 176.241 176.300 0.084 0.000 0.989 238 D CA 1.591 55.644 54.000 0.088 0.000 0.827 238 D CB -0.014 40.861 40.800 0.126 0.000 0.966 238 D HN 0.710 nan 8.370 nan 0.000 0.456 239 D N -1.290 119.199 120.400 0.149 0.000 2.470 239 D HA 0.234 4.861 4.640 -0.022 0.000 0.233 239 D C -2.253 174.150 176.300 0.172 0.000 1.372 239 D CA -2.004 52.069 54.000 0.123 0.000 0.994 239 D CB 1.986 42.847 40.800 0.103 0.000 1.377 239 D HN -0.272 nan 8.370 nan 0.000 0.586 240 P HA -0.109 nan 4.420 nan 0.000 0.215 240 P C 1.126 178.488 177.300 0.103 0.000 1.157 240 P CA 1.640 64.768 63.100 0.046 0.000 0.868 240 P CB 0.292 31.992 31.700 -0.001 0.000 0.788 241 A N -0.878 121.989 122.820 0.078 0.000 1.902 241 A HA -0.175 4.132 4.320 -0.022 0.000 0.217 241 A C 2.086 179.730 177.584 0.100 0.000 1.181 241 A CA 1.453 53.533 52.037 0.071 0.000 0.623 241 A CB -1.649 17.377 19.000 0.043 0.000 0.818 241 A HN 0.063 nan 8.150 nan 0.000 0.443 242 L N -0.376 120.912 121.223 0.108 0.000 2.042 242 L HA -0.193 4.134 4.340 -0.022 0.000 0.210 242 L C 2.405 179.319 176.870 0.074 0.000 1.076 242 L CA 1.874 56.759 54.840 0.075 0.000 0.749 242 L CB -1.137 40.952 42.059 0.050 0.000 0.893 242 L HN 0.526 nan 8.230 nan 0.000 0.432 243 H N -1.380 117.729 119.070 0.065 0.000 2.389 243 H HA -0.048 4.495 4.556 -0.020 0.000 0.299 243 H C 2.380 177.792 175.328 0.139 0.000 1.081 243 H CA 1.518 57.620 56.048 0.090 0.000 1.345 243 H CB 0.246 30.056 29.762 0.080 0.000 1.393 243 H HN 0.310 nan 8.280 nan 0.000 0.520 244 I N 0.711 121.437 120.570 0.261 0.000 2.142 244 I HA -0.251 3.906 4.170 -0.022 0.000 0.240 244 I C 2.876 179.142 176.117 0.248 0.000 1.078 244 I CA 1.028 62.499 61.300 0.285 0.000 1.343 244 I CB -0.294 37.810 38.000 0.174 0.000 1.046 244 I HN 0.166 nan 8.210 nan 0.000 0.405 245 A N 0.318 123.243 122.820 0.175 0.000 1.933 245 A HA -0.243 4.064 4.320 -0.022 0.000 0.218 245 A C 1.953 179.630 177.584 0.156 0.000 1.175 245 A CA 2.032 54.166 52.037 0.162 0.000 0.628 245 A CB -0.605 18.457 19.000 0.103 0.000 0.814 245 A HN 0.366 nan 8.150 nan 0.000 0.444 246 D N 0.127 120.592 120.400 0.107 0.000 2.104 246 D HA -0.094 4.533 4.640 -0.022 0.000 0.194 246 D C 2.271 178.640 176.300 0.115 0.000 0.994 246 D CA 1.674 55.728 54.000 0.090 0.000 0.830 246 D CB -0.460 40.332 40.800 -0.012 0.000 0.959 246 D HN 0.422 nan 8.370 nan 0.000 0.452 247 A N 0.799 123.672 122.820 0.089 0.000 1.898 247 A HA -0.169 4.138 4.320 -0.022 0.000 0.216 247 A C 2.231 179.787 177.584 -0.047 0.000 1.181 247 A CA 1.356 53.389 52.037 -0.007 0.000 0.620 247 A CB -0.412 18.526 19.000 -0.103 0.000 0.819 247 A HN 0.090 nan 8.150 nan 0.000 0.442 248 R N -2.108 118.413 120.500 0.036 0.000 2.073 248 R HA -0.151 4.176 4.340 -0.022 0.000 0.234 248 R C 2.159 178.539 176.300 0.133 0.000 1.134 248 R CA 1.825 57.978 56.100 0.088 0.000 0.952 248 R CB -0.559 29.870 30.300 0.216 0.000 0.850 248 R HN 0.686 nan 8.270 nan 0.000 0.433 249 Y N 1.455 121.801 120.300 0.078 0.000 2.224 249 Y HA -0.252 4.283 4.550 -0.025 0.000 0.289 249 Y C 2.381 178.300 175.900 0.032 0.000 1.146 249 Y CA 1.691 59.830 58.100 0.064 0.000 1.182 249 Y CB -0.207 38.278 38.460 0.042 0.000 0.983 249 Y HN 0.100 nan 8.280 nan 0.000 0.524 250 Q N -0.854 118.916 119.800 -0.051 0.000 2.135 250 Q HA -0.268 4.059 4.340 -0.022 0.000 0.204 250 Q C 2.513 178.413 176.000 -0.166 0.000 0.981 250 Q CA 1.814 57.543 55.803 -0.123 0.000 0.856 250 Q CB -0.590 28.138 28.738 -0.017 0.000 0.902 250 Q HN 0.664 nan 8.270 nan 0.000 0.425 251 C N 0.004 119.232 119.300 -0.121 0.000 2.453 251 C HA -0.107 4.340 4.460 -0.022 0.000 0.277 251 C C 2.521 177.441 174.990 -0.117 0.000 1.262 251 C CA 0.256 59.214 59.018 -0.100 0.000 1.718 251 C CB -1.035 26.661 27.740 -0.073 0.000 2.031 251 C HN 0.561 nan 8.230 nan 0.000 0.480 252 I N 2.040 122.529 120.570 -0.135 0.000 2.127 252 I HA -0.130 4.027 4.170 -0.022 0.000 0.241 252 I C 2.948 178.936 176.117 -0.215 0.000 1.075 252 I CA 2.086 63.309 61.300 -0.128 0.000 1.334 252 I CB -1.958 36.005 38.000 -0.062 0.000 1.040 252 I HN 0.425 nan 8.210 nan 0.000 0.405 253 A N 0.849 123.408 122.820 -0.435 0.000 1.902 253 A HA -0.096 4.210 4.320 -0.022 0.000 0.217 253 A C 2.552 180.018 177.584 -0.197 0.000 1.181 253 A CA 2.047 53.846 52.037 -0.396 0.000 0.623 253 A CB -0.809 17.797 19.000 -0.657 0.000 0.818 253 A HN 0.434 nan 8.150 nan 0.000 0.443 254 A N -0.303 122.415 122.820 -0.171 0.000 1.930 254 A HA -0.032 4.275 4.320 -0.022 0.000 0.217 254 A C 2.106 179.645 177.584 -0.075 0.000 1.175 254 A CA 1.409 53.385 52.037 -0.102 0.000 0.627 254 A CB -0.533 18.413 19.000 -0.090 0.000 0.815 254 A HN 0.496 nan 8.150 nan 0.000 0.443 255 I N -0.602 119.923 120.570 -0.075 0.000 2.113 255 I HA -0.332 3.825 4.170 -0.022 0.000 0.238 255 I C 2.514 178.607 176.117 -0.040 0.000 1.070 255 I CA 1.373 62.644 61.300 -0.048 0.000 1.332 255 I CB -0.473 37.503 38.000 -0.039 0.000 1.044 255 I HN 0.378 nan 8.210 nan 0.000 0.402 256 C N 0.431 119.703 119.300 -0.046 0.000 2.403 256 C HA -0.239 4.208 4.460 -0.022 0.000 0.277 256 C C 2.523 177.497 174.990 -0.026 0.000 1.248 256 C CA 1.373 60.373 59.018 -0.030 0.000 1.762 256 C CB -1.258 26.464 27.740 -0.031 0.000 2.014 256 C HN 0.593 nan 8.230 nan 0.000 0.486 257 D N 0.285 120.662 120.400 -0.038 0.000 2.117 257 D HA -0.124 4.503 4.640 -0.022 0.000 0.197 257 D C 1.927 178.215 176.300 -0.021 0.000 0.987 257 D CA 1.433 55.416 54.000 -0.028 0.000 0.829 257 D CB 0.141 40.919 40.800 -0.037 0.000 0.961 257 D HN 0.264 nan 8.370 nan 0.000 0.460 258 V N -0.612 119.287 119.914 -0.024 0.000 2.500 258 V HA -0.052 4.055 4.120 -0.022 0.000 0.243 258 V C 2.313 178.399 176.094 -0.013 0.000 1.039 258 V CA 0.705 62.994 62.300 -0.018 0.000 1.053 258 V CB 0.288 32.099 31.823 -0.021 0.000 0.695 258 V HN 0.139 nan 8.190 nan 0.000 0.463 259 V N -0.969 118.937 119.914 -0.013 0.000 2.649 259 V HA 0.072 4.179 4.120 -0.022 0.000 0.248 259 V C 1.124 177.215 176.094 -0.005 0.000 1.054 259 V CA 1.426 63.721 62.300 -0.008 0.000 1.073 259 V CB 0.619 32.437 31.823 -0.008 0.000 0.699 259 V HN 0.443 nan 8.190 nan 0.000 0.463 260 S N 1.183 116.880 115.700 -0.005 0.000 2.653 260 S HA 0.482 4.939 4.470 -0.022 0.000 0.272 260 S C -0.573 174.028 174.600 0.000 0.000 1.221 260 S CA -0.724 57.476 58.200 -0.000 0.000 1.149 260 S CB -0.100 63.102 63.200 0.003 0.000 1.029 260 S HN 0.472 nan 8.310 nan 0.000 0.481 261 N N 0.000 118.700 118.700 0.001 0.000 1.763 261 N HA 0.000 4.727 4.740 -0.022 0.000 0.220 261 N CA 0.000 53.051 53.050 0.001 0.000 0.885 261 N CB 0.000 38.487 38.487 -0.001 0.000 1.341 261 N HN 0.000 nan 8.380 nan 0.000 0.667