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 1s1a_1_B DATA FIRST_RESID 1 DATA SEQUENCE QDSLSFGFPT FPSDQKNLIF QGDAQIKNNA VQLTKTDSNG NPVASTVGRI DATA SEQUENCE LFSAQVHLWE KSSSRVANFQ SQFSFSLKSP LSNGADGIAF FIAPPDTTIP DATA SEQUENCE SGSGGGLLGL FAPGTAQNTS ANQVIAVEFD TFYAQDSNTW DPNYPHIGID DATA SEQUENCE VNSIRSVKTV KWDRRDGQSL NVLVTFNPST RNLDVVATYS DGTRYEVSYE DATA SEQUENCE VDVRSVLPEW VRVGFSAASG EQYQTHTLES WSFTSTLLYT A 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.123 176.000 0.204 0.000 1.003 1 Q CA 0.000 55.943 55.803 0.233 0.000 1.022 1 Q CB 0.000 28.856 28.738 0.196 0.000 1.108 2 D N 0.831 121.316 120.400 0.141 0.000 2.224 2 D HA 0.003 4.749 4.640 0.177 0.000 0.205 2 D C 0.206 176.548 176.300 0.070 0.000 0.965 2 D CA 1.669 55.717 54.000 0.080 0.000 0.852 2 D CB 0.442 41.272 40.800 0.050 0.000 0.947 2 D HN 0.589 nan 8.370 nan 0.000 0.494 3 S N -0.271 115.483 115.700 0.090 0.000 2.526 3 S HA 0.668 5.244 4.470 0.177 0.000 0.293 3 S C -0.947 173.723 174.600 0.117 0.000 1.092 3 S CA -0.967 57.283 58.200 0.083 0.000 0.980 3 S CB 2.666 65.896 63.200 0.050 0.000 1.048 3 S HN 0.030 nan 8.310 nan 0.000 0.483 4 L N 1.568 122.867 121.223 0.128 0.000 2.513 4 L HA 0.851 5.297 4.340 0.177 0.000 0.261 4 L C -1.104 175.834 176.870 0.115 0.000 0.945 4 L CA 0.216 55.159 54.840 0.172 0.000 0.848 4 L CB 2.097 44.322 42.059 0.277 0.000 1.334 4 L HN 1.201 nan 8.230 nan 0.000 0.407 5 S N 2.829 118.573 115.700 0.072 0.000 2.537 5 S HA 0.929 5.505 4.470 0.177 0.000 0.270 5 S C -1.135 173.422 174.600 -0.071 0.000 1.142 5 S CA -0.583 57.557 58.200 -0.099 0.000 0.870 5 S CB 1.610 64.738 63.200 -0.119 0.000 1.112 5 S HN 1.097 nan 8.310 nan 0.000 0.466 6 F N -1.351 118.467 119.950 -0.219 0.000 2.678 6 F HA 0.941 5.571 4.527 0.172 0.000 0.308 6 F C -0.416 175.166 175.800 -0.365 0.000 1.118 6 F CA -0.654 57.127 58.000 -0.366 0.000 0.959 6 F CB 1.141 39.751 39.000 -0.650 0.000 1.305 6 F HN 0.955 nan 8.300 nan 0.000 0.443 7 G N 1.107 109.810 108.800 -0.162 0.000 2.687 7 G HA2 0.624 4.690 3.960 0.177 0.000 0.301 7 G HA3 0.624 4.690 3.960 0.177 0.000 0.301 7 G C -2.376 172.373 174.900 -0.252 0.000 1.416 7 G CA -0.722 44.294 45.100 -0.140 0.000 1.005 7 G HN 0.518 nan 8.290 nan 0.000 0.509 8 F N 2.735 122.642 119.950 -0.071 0.000 2.363 8 F HA 0.357 5.007 4.527 0.204 0.000 0.366 8 F C -1.693 173.951 175.800 -0.260 0.000 1.083 8 F CA -2.125 55.722 58.000 -0.255 0.000 1.176 8 F CB 2.718 41.351 39.000 -0.611 0.000 1.432 8 F HN 0.296 nan 8.300 nan 0.000 0.482 9 P HA -0.057 nan 4.420 nan 0.000 0.220 9 P C 0.289 177.579 177.300 -0.015 0.000 1.148 9 P CA 1.278 64.378 63.100 0.000 0.000 0.803 9 P CB 0.264 31.963 31.700 -0.002 0.000 0.782 10 T N -5.225 109.281 114.554 -0.080 0.000 2.787 10 T HA 0.539 4.995 4.350 0.177 0.000 0.297 10 T C -1.301 173.301 174.700 -0.164 0.000 1.221 10 T CA -0.721 61.357 62.100 -0.036 0.000 1.006 10 T CB 0.853 69.762 68.868 0.069 0.000 1.328 10 T HN -0.305 nan 8.240 nan 0.000 0.509 11 F N 1.395 121.471 119.950 0.211 0.000 2.453 11 F HA 0.481 5.128 4.527 0.200 0.000 0.358 11 F C -2.576 173.333 175.800 0.182 0.000 1.129 11 F CA -2.114 56.023 58.000 0.228 0.000 1.200 11 F CB 1.248 40.343 39.000 0.158 0.000 1.431 11 F HN 0.296 nan 8.300 nan 0.000 0.503 12 P HA -0.003 nan 4.420 nan 0.000 0.270 12 P C 0.977 178.408 177.300 0.218 0.000 1.223 12 P CA 0.250 63.477 63.100 0.210 0.000 0.785 12 P CB 1.077 32.873 31.700 0.161 0.000 0.923 13 S N 0.599 116.389 115.700 0.149 0.000 2.419 13 S HA -0.184 4.392 4.470 0.177 0.000 0.235 13 S C 0.770 175.443 174.600 0.122 0.000 1.019 13 S CA 1.213 59.482 58.200 0.115 0.000 0.982 13 S CB -0.932 62.308 63.200 0.066 0.000 0.789 13 S HN 0.534 nan 8.310 nan 0.000 0.490 14 D N 1.852 122.329 120.400 0.128 0.000 2.470 14 D HA 0.186 4.932 4.640 0.177 0.000 0.226 14 D C -0.418 175.985 176.300 0.171 0.000 1.196 14 D CA -0.091 53.982 54.000 0.122 0.000 0.979 14 D CB 0.166 41.021 40.800 0.091 0.000 1.059 14 D HN 0.183 nan 8.370 nan 0.000 0.515 15 Q N 2.415 122.341 119.800 0.211 0.000 2.274 15 Q HA 0.347 4.792 4.340 0.177 0.000 0.260 15 Q C 0.396 176.517 176.000 0.201 0.000 0.974 15 Q CA -0.618 55.348 55.803 0.271 0.000 0.876 15 Q CB 2.095 31.077 28.738 0.406 0.000 1.297 15 Q HN 0.307 nan 8.270 nan 0.000 0.446 16 K N 0.624 121.118 120.400 0.157 0.000 2.474 16 K HA 0.204 4.630 4.320 0.177 0.000 0.202 16 K C 0.253 176.856 176.600 0.005 0.000 1.248 16 K CA 0.198 56.531 56.287 0.076 0.000 0.946 16 K CB 0.792 33.320 32.500 0.047 0.000 1.102 16 K HN 0.390 nan 8.250 nan 0.000 0.541 17 N N 1.043 119.740 118.700 -0.005 0.000 2.279 17 N HA 0.177 5.023 4.740 0.177 0.000 0.226 17 N C -0.296 175.042 175.510 -0.288 0.000 1.126 17 N CA 0.107 53.021 53.050 -0.226 0.000 0.846 17 N CB 0.985 39.261 38.487 -0.351 0.000 1.050 17 N HN 0.072 nan 8.380 nan 0.000 0.502 18 L N 0.952 122.084 121.223 -0.151 0.000 2.346 18 L HA 0.555 5.001 4.340 0.177 0.000 0.276 18 L C -0.099 176.529 176.870 -0.404 0.000 1.006 18 L CA -0.702 53.950 54.840 -0.312 0.000 0.817 18 L CB 2.279 44.047 42.059 -0.484 0.000 1.272 18 L HN -0.178 nan 8.230 nan 0.000 0.421 19 I N 2.641 122.980 120.570 -0.385 0.000 2.312 19 I HA 0.263 4.539 4.170 0.177 0.000 0.290 19 I C -0.773 175.149 176.117 -0.325 0.000 1.008 19 I CA -0.228 60.924 61.300 -0.247 0.000 1.226 19 I CB 0.800 38.710 38.000 -0.150 0.000 1.371 19 I HN 0.315 nan 8.210 nan 0.000 0.468 20 F N 5.113 125.048 119.950 -0.026 0.000 2.410 20 F HA 0.425 5.075 4.527 0.205 0.000 0.349 20 F C 0.435 176.219 175.800 -0.027 0.000 1.117 20 F CA -0.310 57.673 58.000 -0.028 0.000 1.104 20 F CB 1.035 40.017 39.000 -0.031 0.000 1.122 20 F HN 0.384 nan 8.300 nan 0.000 0.483 21 Q N 1.632 121.512 119.800 0.134 0.000 2.394 21 Q HA 0.624 5.070 4.340 0.177 0.000 0.273 21 Q C 0.449 176.478 176.000 0.050 0.000 1.089 21 Q CA -0.601 55.241 55.803 0.065 0.000 0.812 21 Q CB 2.519 31.271 28.738 0.024 0.000 1.353 21 Q HN 0.894 nan 8.270 nan 0.000 0.438 22 G N 2.173 110.985 108.800 0.021 0.000 2.550 22 G HA2 -0.302 3.764 3.960 0.177 0.000 0.277 22 G HA3 -0.302 3.764 3.960 0.177 0.000 0.277 22 G C -0.088 174.816 174.900 0.006 0.000 1.190 22 G CA 0.309 45.410 45.100 0.002 0.000 0.971 22 G HN 0.751 nan 8.290 nan 0.000 0.559 23 D N 1.893 122.291 120.400 -0.003 0.000 2.339 23 D HA 0.408 5.154 4.640 0.177 0.000 0.217 23 D C 1.504 177.802 176.300 -0.003 0.000 1.050 23 D CA 0.858 54.852 54.000 -0.011 0.000 0.856 23 D CB -0.134 40.656 40.800 -0.017 0.000 0.922 23 D HN 0.874 nan 8.370 nan 0.000 0.518 24 A N 1.533 124.376 122.820 0.038 0.000 2.540 24 A HA 0.252 4.678 4.320 0.177 0.000 0.239 24 A C 0.519 178.116 177.584 0.021 0.000 1.061 24 A CA 0.343 52.431 52.037 0.084 0.000 0.758 24 A CB 0.106 19.219 19.000 0.188 0.000 0.991 24 A HN 0.255 nan 8.150 nan 0.000 0.502 25 Q N 1.209 120.980 119.800 -0.047 0.000 2.647 25 Q HA 0.536 4.982 4.340 0.177 0.000 0.283 25 Q C -1.578 174.344 176.000 -0.131 0.000 0.943 25 Q CA -1.057 54.588 55.803 -0.264 0.000 0.813 25 Q CB 0.746 29.342 28.738 -0.237 0.000 1.477 25 Q HN 0.428 nan 8.270 nan 0.000 0.393 26 I N 1.624 122.094 120.570 -0.167 0.000 2.395 26 I HA 0.409 4.685 4.170 0.177 0.000 0.289 26 I C -0.589 175.518 176.117 -0.016 0.000 1.023 26 I CA -0.320 60.966 61.300 -0.023 0.000 1.350 26 I CB 0.905 38.939 38.000 0.056 0.000 1.409 26 I HN 0.577 nan 8.210 nan 0.000 0.507 27 K N 4.481 124.894 120.400 0.021 0.000 2.565 27 K HA 0.334 4.760 4.320 0.177 0.000 0.251 27 K C -0.246 176.387 176.600 0.054 0.000 0.956 27 K CA -0.967 55.334 56.287 0.025 0.000 0.809 27 K CB 1.712 34.217 32.500 0.009 0.000 1.267 27 K HN 0.715 nan 8.250 nan 0.000 0.438 28 N N 3.026 121.761 118.700 0.058 0.000 2.725 28 N HA -0.208 4.638 4.740 0.177 0.000 0.251 28 N C -0.382 175.188 175.510 0.101 0.000 1.031 28 N CA 1.015 54.106 53.050 0.069 0.000 0.720 28 N CB -1.072 37.450 38.487 0.059 0.000 0.930 28 N HN 0.905 nan 8.380 nan 0.000 0.543 29 N N -3.168 115.608 118.700 0.127 0.000 2.741 29 N HA -0.225 4.621 4.740 0.177 0.000 0.251 29 N C -0.032 175.635 175.510 0.261 0.000 1.112 29 N CA 1.517 54.677 53.050 0.184 0.000 0.750 29 N CB -1.128 37.448 38.487 0.147 0.000 1.119 29 N HN 0.789 nan 8.380 nan 0.000 0.561 30 A N -0.906 122.043 122.820 0.216 0.000 2.566 30 A HA 0.724 5.150 4.320 0.177 0.000 0.292 30 A C -0.275 177.333 177.584 0.040 0.000 1.112 30 A CA -0.498 51.666 52.037 0.213 0.000 0.707 30 A CB 1.822 20.913 19.000 0.153 0.000 1.302 30 A HN -0.028 nan 8.150 nan 0.000 0.409 31 V N 2.358 122.168 119.914 -0.173 0.000 2.406 31 V HA 0.286 4.512 4.120 0.177 0.000 0.272 31 V C -0.504 175.526 176.094 -0.107 0.000 1.043 31 V CA -0.405 61.752 62.300 -0.238 0.000 0.915 31 V CB 1.169 32.665 31.823 -0.545 0.000 0.988 31 V HN 0.762 nan 8.190 nan 0.000 0.466 32 Q N 4.956 124.733 119.800 -0.039 0.000 2.421 32 Q HA 0.383 4.828 4.340 0.177 0.000 0.242 32 Q C 0.821 176.823 176.000 0.004 0.000 1.024 32 Q CA -0.152 55.651 55.803 0.001 0.000 0.891 32 Q CB 1.518 30.262 28.738 0.010 0.000 1.222 32 Q HN 0.693 nan 8.270 nan 0.000 0.483 33 L N 0.797 122.025 121.223 0.007 0.000 2.056 33 L HA -0.103 4.343 4.340 0.177 0.000 0.207 33 L C 1.152 178.028 176.870 0.011 0.000 1.078 33 L CA 1.186 56.023 54.840 -0.004 0.000 0.749 33 L CB -0.227 41.808 42.059 -0.041 0.000 0.901 33 L HN 0.471 nan 8.230 nan 0.000 0.433 34 T N -2.473 112.118 114.554 0.063 0.000 2.925 34 T HA 0.262 4.718 4.350 0.177 0.000 0.285 34 T C -0.218 174.513 174.700 0.052 0.000 1.021 34 T CA -0.912 61.228 62.100 0.068 0.000 1.042 34 T CB 2.222 71.193 68.868 0.173 0.000 1.037 34 T HN -0.033 nan 8.240 nan 0.000 0.481 35 K N 1.418 121.830 120.400 0.020 0.000 2.436 35 K HA 0.263 4.689 4.320 0.177 0.000 0.275 35 K C -0.098 176.500 176.600 -0.003 0.000 0.999 35 K CA -0.101 56.184 56.287 -0.004 0.000 0.980 35 K CB 0.096 32.581 32.500 -0.025 0.000 0.919 35 K HN 0.929 nan 8.250 nan 0.000 0.484 36 T N 0.608 115.156 114.554 -0.010 0.000 2.900 36 T HA 0.274 4.730 4.350 0.177 0.000 0.295 36 T C -0.453 174.233 174.700 -0.023 0.000 1.044 36 T CA -1.100 60.995 62.100 -0.009 0.000 0.995 36 T CB 1.423 70.296 68.868 0.009 0.000 1.072 36 T HN 0.662 nan 8.240 nan 0.000 0.473 37 D N 1.223 121.606 120.400 -0.030 0.000 2.376 37 D HA 0.216 4.962 4.640 0.177 0.000 0.268 37 D C 1.821 178.110 176.300 -0.018 0.000 1.252 37 D CA -0.020 53.961 54.000 -0.031 0.000 1.041 37 D CB -0.039 40.738 40.800 -0.037 0.000 1.109 37 D HN 0.531 nan 8.370 nan 0.000 0.552 38 S N -2.052 113.638 115.700 -0.017 0.000 2.383 38 S HA -0.266 4.310 4.470 0.177 0.000 0.229 38 S C 1.917 176.514 174.600 -0.004 0.000 1.030 38 S CA 1.347 59.540 58.200 -0.011 0.000 1.002 38 S CB -1.856 61.337 63.200 -0.011 0.000 0.829 38 S HN 0.731 nan 8.310 nan 0.000 0.467 39 N N 0.739 119.438 118.700 -0.002 0.000 2.521 39 N HA 0.387 5.233 4.740 0.177 0.000 0.188 39 N C 1.478 176.994 175.510 0.011 0.000 1.146 39 N CA 0.894 53.948 53.050 0.005 0.000 0.893 39 N CB -0.962 37.529 38.487 0.007 0.000 0.975 39 N HN 1.384 nan 8.380 nan 0.000 0.451 40 G N -0.673 108.132 108.800 0.008 0.000 2.141 40 G HA2 -0.231 3.835 3.960 0.177 0.000 0.242 40 G HA3 -0.231 3.835 3.960 0.177 0.000 0.242 40 G C -0.164 174.750 174.900 0.023 0.000 0.982 40 G CA 0.153 45.263 45.100 0.015 0.000 0.662 40 G HN 0.746 nan 8.290 nan 0.000 0.527 41 N N 2.012 120.723 118.700 0.020 0.000 2.524 41 N HA 0.457 5.303 4.740 0.177 0.000 0.283 41 N C -2.286 173.240 175.510 0.027 0.000 1.142 41 N CA -1.294 51.777 53.050 0.035 0.000 0.984 41 N CB 1.531 40.040 38.487 0.036 0.000 1.155 41 N HN 0.148 nan 8.380 nan 0.000 0.467 42 P HA 0.037 nan 4.420 nan 0.000 0.274 42 P C -0.731 176.492 177.300 -0.130 0.000 1.231 42 P CA -0.188 62.956 63.100 0.074 0.000 0.790 42 P CB 1.101 32.937 31.700 0.227 0.000 0.951 43 V N -1.225 118.549 119.914 -0.233 0.000 3.074 43 V HA 0.881 5.107 4.120 0.177 0.000 0.314 43 V C -0.130 175.697 176.094 -0.445 0.000 1.117 43 V CA -1.366 60.635 62.300 -0.498 0.000 1.014 43 V CB 1.244 32.912 31.823 -0.258 0.000 1.057 43 V HN 0.719 nan 8.190 nan 0.000 0.438 44 A N 1.089 123.602 122.820 -0.512 0.000 2.272 44 A HA 0.682 5.108 4.320 0.177 0.000 0.275 44 A C 0.797 178.336 177.584 -0.075 0.000 1.096 44 A CA 0.265 52.208 52.037 -0.158 0.000 0.822 44 A CB 0.027 18.989 19.000 -0.063 0.000 1.088 44 A HN 2.211 nan 8.150 nan 0.000 0.495 45 S N -0.811 114.880 115.700 -0.016 0.000 3.527 45 S HA -0.102 4.473 4.470 0.177 0.000 0.409 45 S C -0.077 174.509 174.600 -0.023 0.000 0.900 45 S CA 1.084 59.273 58.200 -0.017 0.000 1.320 45 S CB -1.690 61.495 63.200 -0.025 0.000 0.915 45 S HN 1.714 nan 8.310 nan 0.000 0.575 46 T N 0.294 114.841 114.554 -0.011 0.000 2.916 46 T HA 0.687 5.143 4.350 0.177 0.000 0.305 46 T C -0.945 173.741 174.700 -0.024 0.000 1.119 46 T CA -0.437 61.653 62.100 -0.016 0.000 1.008 46 T CB 1.696 70.558 68.868 -0.009 0.000 1.129 46 T HN 0.357 nan 8.240 nan 0.000 0.480 47 V N 2.329 122.222 119.914 -0.036 0.000 2.888 47 V HA 0.946 5.172 4.120 0.177 0.000 0.309 47 V C 0.336 176.400 176.094 -0.051 0.000 1.114 47 V CA -0.456 61.808 62.300 -0.059 0.000 0.940 47 V CB 2.011 33.796 31.823 -0.063 0.000 1.021 47 V HN 1.273 nan 8.190 nan 0.000 0.426 48 G N 3.098 111.859 108.800 -0.065 0.000 2.720 48 G HA2 0.806 4.872 3.960 0.177 0.000 0.295 48 G HA3 0.806 4.872 3.960 0.177 0.000 0.295 48 G C -1.628 173.249 174.900 -0.039 0.000 1.437 48 G CA -0.807 44.274 45.100 -0.032 0.000 0.886 48 G HN 0.612 nan 8.290 nan 0.000 0.509 49 R N -0.302 120.199 120.500 0.002 0.000 2.739 49 R HA 0.688 5.134 4.340 0.177 0.000 0.271 49 R C -0.939 175.377 176.300 0.026 0.000 1.010 49 R CA -0.938 55.179 56.100 0.028 0.000 0.897 49 R CB 2.467 32.791 30.300 0.039 0.000 1.236 49 R HN 0.744 nan 8.270 nan 0.000 0.466 50 I N -1.320 119.252 120.570 0.003 0.000 2.865 50 I HA 0.665 4.941 4.170 0.177 0.000 0.302 50 I C -1.272 174.786 176.117 -0.098 0.000 1.140 50 I CA -1.172 60.044 61.300 -0.139 0.000 1.021 50 I CB 2.208 40.044 38.000 -0.272 0.000 1.233 50 I HN 0.356 nan 8.210 nan 0.000 0.427 51 L N 3.805 124.948 121.223 -0.133 0.000 2.409 51 L HA 0.508 4.954 4.340 0.177 0.000 0.262 51 L C -1.020 175.854 176.870 0.007 0.000 0.992 51 L CA -0.641 54.149 54.840 -0.083 0.000 0.817 51 L CB 2.557 44.541 42.059 -0.126 0.000 1.350 51 L HN 0.557 nan 8.230 nan 0.000 0.411 52 F N 0.854 120.787 119.950 -0.028 0.000 2.443 52 F HA 0.130 4.751 4.527 0.156 0.000 0.353 52 F C 1.519 177.232 175.800 -0.144 0.000 1.101 52 F CA 0.240 58.159 58.000 -0.136 0.000 1.226 52 F CB 1.573 40.370 39.000 -0.337 0.000 1.140 52 F HN 0.650 nan 8.300 nan 0.000 0.557 53 S N 4.235 119.469 115.700 -0.777 0.000 2.368 53 S HA -0.000 4.576 4.470 0.177 0.000 0.225 53 S C 1.065 175.444 174.600 -0.368 0.000 1.030 53 S CA 0.420 58.314 58.200 -0.511 0.000 0.999 53 S CB -0.853 62.048 63.200 -0.498 0.000 0.844 53 S HN 0.833 nan 8.310 nan 0.000 0.459 54 A N 2.104 124.648 122.820 -0.461 0.000 2.477 54 A HA 0.357 4.783 4.320 0.177 0.000 0.246 54 A C 0.247 177.911 177.584 0.133 0.000 1.078 54 A CA -0.422 51.586 52.037 -0.049 0.000 0.770 54 A CB -0.004 19.092 19.000 0.161 0.000 1.011 54 A HN 0.620 nan 8.150 nan 0.000 0.494 55 Q N 0.750 120.630 119.800 0.133 0.000 2.340 55 Q HA 0.426 4.872 4.340 0.177 0.000 0.249 55 Q C -0.657 175.586 176.000 0.406 0.000 0.957 55 Q CA -0.374 55.569 55.803 0.234 0.000 0.882 55 Q CB 1.416 30.272 28.738 0.197 0.000 1.235 55 Q HN 0.531 nan 8.270 nan 0.000 0.439 56 V N 1.713 121.821 119.914 0.324 0.000 2.472 56 V HA 0.103 4.329 4.120 0.177 0.000 0.290 56 V C -0.318 175.836 176.094 0.100 0.000 1.037 56 V CA -0.525 61.926 62.300 0.252 0.000 0.908 56 V CB 1.186 33.113 31.823 0.174 0.000 0.985 56 V HN 0.738 nan 8.190 nan 0.000 0.454 57 H N 3.858 122.738 119.070 -0.316 0.000 2.872 57 H HA 0.193 4.855 4.556 0.175 0.000 0.273 57 H C 0.719 175.836 175.328 -0.351 0.000 1.205 57 H CA -0.701 54.813 56.048 -0.890 0.000 1.342 57 H CB 1.058 30.113 29.762 -1.179 0.000 1.469 57 H HN 0.625 nan 8.280 nan 0.000 0.487 58 L N 7.062 128.240 121.223 -0.074 0.000 2.072 58 L HA 0.027 4.473 4.340 0.177 0.000 0.205 58 L C -0.052 176.935 176.870 0.195 0.000 1.079 58 L CA 0.956 55.870 54.840 0.123 0.000 0.752 58 L CB 0.060 42.259 42.059 0.233 0.000 0.906 58 L HN 0.622 nan 8.230 nan 0.000 0.436 59 W N -1.324 119.872 121.300 -0.174 0.000 3.146 59 W HA 0.493 5.256 4.660 0.172 0.000 0.319 59 W C -1.190 175.164 176.519 -0.275 0.000 1.258 59 W CA -0.971 56.261 57.345 -0.188 0.000 1.189 59 W CB 0.647 30.076 29.460 -0.050 0.000 1.412 59 W HN -0.073 nan 8.180 nan 0.000 0.567 60 E N 1.676 121.825 120.200 -0.084 0.000 2.255 60 E HA 0.200 4.656 4.350 0.177 0.000 0.256 60 E C 0.706 177.358 176.600 0.085 0.000 0.887 60 E CA -0.280 56.022 56.400 -0.163 0.000 0.782 60 E CB 2.378 31.932 29.700 -0.243 0.000 1.214 60 E HN 0.371 nan 8.360 nan 0.000 0.417 61 K N 2.058 122.490 120.400 0.053 0.000 2.044 61 K HA -0.160 4.266 4.320 0.177 0.000 0.210 61 K C 1.846 178.530 176.600 0.141 0.000 1.049 61 K CA 2.414 58.836 56.287 0.225 0.000 0.927 61 K CB -0.763 31.834 32.500 0.162 0.000 0.713 61 K HN 0.645 nan 8.250 nan 0.000 0.443 62 S N -0.097 115.652 115.700 0.082 0.000 2.442 62 S HA -0.102 4.474 4.470 0.177 0.000 0.236 62 S C 1.832 176.469 174.600 0.062 0.000 1.007 62 S CA 1.501 59.743 58.200 0.069 0.000 0.965 62 S CB -0.348 62.888 63.200 0.060 0.000 0.773 62 S HN 0.672 nan 8.310 nan 0.000 0.504 63 S N -0.765 114.970 115.700 0.059 0.000 2.603 63 S HA 0.387 4.963 4.470 0.177 0.000 0.232 63 S C 0.547 175.177 174.600 0.050 0.000 1.016 63 S CA 0.186 58.412 58.200 0.044 0.000 0.976 63 S CB -0.103 63.111 63.200 0.025 0.000 0.921 63 S HN 0.415 nan 8.310 nan 0.000 0.516 64 S N 1.005 116.754 115.700 0.081 0.000 3.635 64 S HA -0.157 4.419 4.470 0.177 0.000 0.328 64 S C 0.064 174.705 174.600 0.069 0.000 1.135 64 S CA 0.594 58.845 58.200 0.084 0.000 0.942 64 S CB -1.380 61.852 63.200 0.053 0.000 0.930 64 S HN 0.727 nan 8.310 nan 0.000 0.512 65 R N -0.112 120.430 120.500 0.070 0.000 2.668 65 R HA 0.733 5.179 4.340 0.177 0.000 0.279 65 R C -0.411 175.945 176.300 0.094 0.000 0.976 65 R CA -0.687 55.440 56.100 0.045 0.000 0.978 65 R CB 1.484 31.778 30.300 -0.010 0.000 1.133 65 R HN 0.122 nan 8.270 nan 0.000 0.484 66 V N 1.201 121.171 119.914 0.094 0.000 2.841 66 V HA 0.465 4.691 4.120 0.177 0.000 0.310 66 V C -0.275 175.913 176.094 0.157 0.000 1.090 66 V CA -1.119 61.283 62.300 0.170 0.000 0.930 66 V CB 1.931 33.866 31.823 0.188 0.000 1.014 66 V HN 0.956 nan 8.190 nan 0.000 0.425 67 A N 2.941 125.890 122.820 0.215 0.000 2.425 67 A HA 0.462 4.888 4.320 0.177 0.000 0.249 67 A C 0.191 177.951 177.584 0.293 0.000 1.084 67 A CA -0.114 52.058 52.037 0.226 0.000 0.781 67 A CB 0.119 19.279 19.000 0.266 0.000 1.019 67 A HN 0.827 nan 8.150 nan 0.000 0.490 68 N N 1.690 120.483 118.700 0.154 0.000 2.437 68 N HA 0.535 5.381 4.740 0.177 0.000 0.259 68 N C -1.347 174.218 175.510 0.091 0.000 0.983 68 N CA -0.220 52.854 53.050 0.040 0.000 0.937 68 N CB 0.585 39.048 38.487 -0.041 0.000 1.122 68 N HN 0.488 nan 8.380 nan 0.000 0.499 69 F N 0.808 120.798 119.950 0.068 0.000 2.603 69 F HA 0.602 5.243 4.527 0.190 0.000 0.317 69 F C -1.041 174.681 175.800 -0.130 0.000 1.066 69 F CA -0.929 57.000 58.000 -0.119 0.000 0.941 69 F CB 1.299 40.236 39.000 -0.105 0.000 1.291 69 F HN 0.261 nan 8.300 nan 0.000 0.472 70 Q N 1.250 121.036 119.800 -0.025 0.000 2.331 70 Q HA 0.544 4.990 4.340 0.177 0.000 0.272 70 Q C -1.574 174.387 176.000 -0.065 0.000 1.062 70 Q CA -1.087 54.713 55.803 -0.005 0.000 0.806 70 Q CB 2.459 31.150 28.738 -0.079 0.000 1.312 70 Q HN 0.817 nan 8.270 nan 0.000 0.431 71 S N 2.019 117.807 115.700 0.146 0.000 2.659 71 S HA 0.288 4.864 4.470 0.177 0.000 0.312 71 S C -1.347 173.427 174.600 0.289 0.000 1.114 71 S CA -0.437 57.931 58.200 0.280 0.000 1.063 71 S CB 1.112 64.416 63.200 0.174 0.000 0.996 71 S HN 0.481 nan 8.310 nan 0.000 0.478 72 Q N 4.377 124.387 119.800 0.350 0.000 2.333 72 Q HA 0.628 5.074 4.340 0.177 0.000 0.267 72 Q C -1.479 174.812 176.000 0.486 0.000 1.012 72 Q CA -0.550 55.384 55.803 0.219 0.000 0.824 72 Q CB 1.223 30.027 28.738 0.110 0.000 1.290 72 Q HN 0.743 nan 8.270 nan 0.000 0.449 73 F N -0.629 119.466 119.950 0.241 0.000 2.713 73 F HA 0.720 5.377 4.527 0.216 0.000 0.311 73 F C -1.121 174.759 175.800 0.133 0.000 1.141 73 F CA -1.033 57.119 58.000 0.255 0.000 0.939 73 F CB 1.133 40.301 39.000 0.279 0.000 1.325 73 F HN 0.335 nan 8.300 nan 0.000 0.453 74 S N 1.259 117.158 115.700 0.331 0.000 2.536 74 S HA 0.913 5.489 4.470 0.177 0.000 0.287 74 S C -1.271 173.471 174.600 0.236 0.000 1.101 74 S CA -0.606 57.672 58.200 0.131 0.000 0.950 74 S CB 1.931 65.171 63.200 0.065 0.000 1.056 74 S HN 1.403 nan 8.310 nan 0.000 0.481 75 F N -0.664 119.319 119.950 0.055 0.000 2.662 75 F HA 0.909 5.552 4.527 0.193 0.000 0.312 75 F C -0.869 174.971 175.800 0.067 0.000 1.113 75 F CA -0.759 57.264 58.000 0.039 0.000 0.951 75 F CB 1.286 40.286 39.000 -0.000 0.000 1.344 75 F HN 0.829 nan 8.300 nan 0.000 0.462 76 S N 1.405 117.280 115.700 0.292 0.000 2.546 76 S HA 0.853 5.429 4.470 0.177 0.000 0.274 76 S C -1.657 173.116 174.600 0.288 0.000 1.121 76 S CA -0.866 57.455 58.200 0.201 0.000 0.887 76 S CB 1.812 65.079 63.200 0.112 0.000 1.094 76 S HN 0.884 nan 8.310 nan 0.000 0.474 77 L N 1.405 122.774 121.223 0.243 0.000 2.362 77 L HA 0.779 5.225 4.340 0.177 0.000 0.271 77 L C -0.612 176.300 176.870 0.071 0.000 1.002 77 L CA -0.794 54.131 54.840 0.142 0.000 0.818 77 L CB 2.081 44.260 42.059 0.199 0.000 1.298 77 L HN 0.762 nan 8.230 nan 0.000 0.420 78 K N 1.458 121.870 120.400 0.019 0.000 2.513 78 K HA 0.706 5.132 4.320 0.177 0.000 0.251 78 K C -1.394 175.211 176.600 0.008 0.000 0.939 78 K CA -0.295 56.004 56.287 0.021 0.000 0.793 78 K CB 2.174 34.694 32.500 0.034 0.000 1.241 78 K HN 0.499 nan 8.250 nan 0.000 0.431 79 S N 4.172 119.874 115.700 0.002 0.000 2.563 79 S HA 0.421 4.997 4.470 0.177 0.000 0.279 79 S C -2.307 172.280 174.600 -0.022 0.000 1.155 79 S CA -1.010 57.184 58.200 -0.011 0.000 0.928 79 S CB 1.215 64.377 63.200 -0.062 0.000 1.107 79 S HN 0.604 nan 8.310 nan 0.000 0.462 80 P HA 0.117 nan 4.420 nan 0.000 0.229 80 P C 0.236 177.508 177.300 -0.047 0.000 1.160 80 P CA 0.260 63.354 63.100 -0.011 0.000 0.777 80 P CB 0.065 31.779 31.700 0.023 0.000 0.814 81 L N 0.582 121.739 121.223 -0.110 0.000 2.453 81 L HA 0.124 4.570 4.340 0.177 0.000 0.261 81 L C 2.062 178.883 176.870 -0.081 0.000 1.179 81 L CA -0.149 54.609 54.840 -0.136 0.000 0.813 81 L CB 0.495 42.387 42.059 -0.279 0.000 1.110 81 L HN -0.084 nan 8.230 nan 0.000 0.466 82 S N -0.987 114.680 115.700 -0.055 0.000 2.489 82 S HA -0.078 4.498 4.470 0.177 0.000 0.228 82 S C 0.661 175.259 174.600 -0.004 0.000 0.995 82 S CA 0.142 58.328 58.200 -0.024 0.000 0.934 82 S CB -0.204 62.988 63.200 -0.014 0.000 0.771 82 S HN 0.620 nan 8.310 nan 0.000 0.522 83 N N 1.480 120.173 118.700 -0.011 0.000 2.813 83 N HA 0.508 5.354 4.740 0.177 0.000 0.282 83 N C 0.066 175.597 175.510 0.035 0.000 1.748 83 N CA -0.138 52.947 53.050 0.058 0.000 0.860 83 N CB 0.845 39.404 38.487 0.120 0.000 1.204 83 N HN 0.622 nan 8.380 nan 0.000 0.490 84 G N 0.313 109.114 108.800 0.002 0.000 2.414 84 G HA2 0.489 4.555 3.960 0.177 0.000 0.236 84 G HA3 0.489 4.555 3.960 0.177 0.000 0.236 84 G C -0.006 174.930 174.900 0.060 0.000 1.293 84 G CA 0.318 45.398 45.100 -0.034 0.000 0.869 84 G HN 0.749 nan 8.290 nan 0.000 0.556 85 A N 1.472 124.293 122.820 0.002 0.000 2.566 85 A HA 0.712 5.138 4.320 0.177 0.000 0.292 85 A C 0.274 177.974 177.584 0.194 0.000 1.112 85 A CA -0.586 51.484 52.037 0.055 0.000 0.707 85 A CB 1.493 20.280 19.000 -0.354 0.000 1.302 85 A HN 0.530 nan 8.150 nan 0.000 0.409 86 D N -0.444 120.120 120.400 0.274 0.000 2.454 86 D HA 0.390 5.136 4.640 0.177 0.000 0.219 86 D C 0.693 177.189 176.300 0.327 0.000 1.081 86 D CA 1.495 55.640 54.000 0.242 0.000 0.867 86 D CB 1.266 42.160 40.800 0.156 0.000 1.054 86 D HN 1.138 nan 8.370 nan 0.000 0.500 87 G N 0.973 110.017 108.800 0.407 0.000 2.359 87 G HA2 0.163 4.229 3.960 0.177 0.000 0.314 87 G HA3 0.163 4.229 3.960 0.177 0.000 0.314 87 G C -1.927 173.032 174.900 0.099 0.000 1.364 87 G CA -0.797 44.506 45.100 0.339 0.000 0.978 87 G HN 0.084 nan 8.290 nan 0.000 0.615 88 I N 0.051 120.691 120.570 0.117 0.000 2.740 88 I HA 0.860 5.136 4.170 0.177 0.000 0.303 88 I C -0.149 176.010 176.117 0.069 0.000 1.044 88 I CA -0.987 60.290 61.300 -0.038 0.000 1.064 88 I CB 1.952 39.814 38.000 -0.230 0.000 1.249 88 I HN 1.508 nan 8.210 nan 0.000 0.433 89 A N 5.638 128.499 122.820 0.067 0.000 2.520 89 A HA 0.592 5.018 4.320 0.177 0.000 0.298 89 A C -1.668 175.989 177.584 0.121 0.000 1.051 89 A CA -0.425 51.698 52.037 0.142 0.000 0.690 89 A CB 1.213 20.229 19.000 0.027 0.000 1.281 89 A HN 0.625 nan 8.150 nan 0.000 0.402 90 F N 3.403 123.314 119.950 -0.065 0.000 2.404 90 F HA 0.761 5.395 4.527 0.178 0.000 0.345 90 F C -0.818 174.891 175.800 -0.152 0.000 1.110 90 F CA -1.447 56.221 58.000 -0.552 0.000 1.130 90 F CB 0.636 39.320 39.000 -0.527 0.000 1.129 90 F HN 0.589 nan 8.300 nan 0.000 0.500 91 F N 5.151 124.347 119.950 -1.256 0.000 2.643 91 F HA 0.816 5.262 4.527 -0.136 0.000 0.314 91 F C -1.979 173.269 175.800 -0.920 0.000 1.096 91 F CA -2.098 55.364 58.000 -0.898 0.000 0.953 91 F CB 1.078 39.773 39.000 -0.508 0.000 1.345 91 F HN 0.288 nan 8.300 nan 0.000 0.468 92 I N 2.085 122.328 120.570 -0.545 0.000 2.499 92 I HA 0.813 5.089 4.170 0.177 0.000 0.288 92 I C -0.484 175.517 176.117 -0.192 0.000 1.048 92 I CA -0.844 60.171 61.300 -0.475 0.000 1.062 92 I CB 1.547 39.344 38.000 -0.339 0.000 1.238 92 I HN 1.067 nan 8.210 nan 0.000 0.426 93 A N 6.822 129.537 122.820 -0.175 0.000 2.568 93 A HA 0.892 5.318 4.320 0.177 0.000 0.291 93 A C -2.997 174.568 177.584 -0.031 0.000 1.159 93 A CA -1.596 50.421 52.037 -0.034 0.000 0.679 93 A CB 1.430 20.484 19.000 0.089 0.000 1.285 93 A HN 0.381 nan 8.150 nan 0.000 0.428 94 P HA 0.223 nan 4.420 nan 0.000 0.269 94 P C -2.042 175.255 177.300 -0.005 0.000 1.215 94 P CA -0.739 62.370 63.100 0.014 0.000 0.780 94 P CB 0.274 31.984 31.700 0.017 0.000 0.898 95 P HA -0.194 nan 4.420 nan 0.000 0.217 95 P C 0.527 177.807 177.300 -0.034 0.000 1.148 95 P CA 1.552 64.640 63.100 -0.021 0.000 0.828 95 P CB -0.216 31.473 31.700 -0.018 0.000 0.783 96 D N -2.602 117.782 120.400 -0.027 0.000 2.336 96 D HA -0.007 4.739 4.640 0.177 0.000 0.228 96 D C 0.271 176.557 176.300 -0.023 0.000 1.120 96 D CA 0.042 54.024 54.000 -0.030 0.000 0.839 96 D CB -1.333 39.449 40.800 -0.030 0.000 0.932 96 D HN -0.027 nan 8.370 nan 0.000 0.509 97 T N 0.578 115.124 114.554 -0.014 0.000 2.934 97 T HA 0.305 4.761 4.350 0.177 0.000 0.306 97 T C 0.161 174.856 174.700 -0.008 0.000 1.042 97 T CA 0.325 62.422 62.100 -0.005 0.000 1.145 97 T CB 0.302 69.197 68.868 0.046 0.000 0.982 97 T HN 0.432 nan 8.240 nan 0.000 0.544 98 T N 2.356 116.891 114.554 -0.032 0.000 2.865 98 T HA 0.581 5.037 4.350 0.177 0.000 0.294 98 T C 0.016 174.673 174.700 -0.072 0.000 1.119 98 T CA -1.022 61.055 62.100 -0.038 0.000 1.007 98 T CB 0.742 69.590 68.868 -0.035 0.000 1.225 98 T HN 0.558 nan 8.240 nan 0.000 0.515 99 I N 2.583 123.110 120.570 -0.071 0.000 2.581 99 I HA 0.205 4.481 4.170 0.177 0.000 0.285 99 I C -2.029 174.036 176.117 -0.085 0.000 1.129 99 I CA -1.590 59.651 61.300 -0.099 0.000 1.397 99 I CB 0.200 38.153 38.000 -0.079 0.000 1.399 99 I HN 0.476 nan 8.210 nan 0.000 0.537 100 P HA 0.015 nan 4.420 nan 0.000 0.271 100 P C -0.297 176.972 177.300 -0.052 0.000 1.218 100 P CA -0.248 62.807 63.100 -0.076 0.000 0.780 100 P CB 0.632 32.277 31.700 -0.092 0.000 0.901 101 S N 2.042 117.721 115.700 -0.035 0.000 2.525 101 S HA 0.344 4.920 4.470 0.177 0.000 0.285 101 S C 1.305 175.895 174.600 -0.016 0.000 1.283 101 S CA 0.726 58.912 58.200 -0.024 0.000 1.072 101 S CB -1.230 61.960 63.200 -0.017 0.000 0.867 101 S HN 0.891 nan 8.310 nan 0.000 0.492 102 G N 3.364 112.156 108.800 -0.013 0.000 2.198 102 G HA2 -0.271 3.795 3.960 0.177 0.000 0.260 102 G HA3 -0.271 3.795 3.960 0.177 0.000 0.260 102 G C 0.528 175.429 174.900 0.002 0.000 1.025 102 G CA 0.594 45.693 45.100 -0.002 0.000 0.769 102 G HN 1.514 nan 8.290 nan 0.000 0.507 103 S N -0.667 115.024 115.700 -0.015 0.000 2.710 103 S HA 0.529 5.105 4.470 0.177 0.000 0.224 103 S C 1.455 176.048 174.600 -0.011 0.000 0.948 103 S CA 0.608 58.798 58.200 -0.016 0.000 0.949 103 S CB 0.609 63.774 63.200 -0.059 0.000 0.778 103 S HN 1.442 nan 8.310 nan 0.000 0.498 104 G N 0.639 109.438 108.800 -0.001 0.000 2.611 104 G HA2 0.486 4.552 3.960 0.177 0.000 0.273 104 G HA3 0.486 4.552 3.960 0.177 0.000 0.273 104 G C 0.904 175.827 174.900 0.038 0.000 1.305 104 G CA -0.134 44.968 45.100 0.003 0.000 1.010 104 G HN 1.093 nan 8.290 nan 0.000 0.509 105 G N -0.421 108.399 108.800 0.035 0.000 2.611 105 G HA2 -0.028 4.038 3.960 0.177 0.000 0.301 105 G HA3 -0.028 4.038 3.960 0.177 0.000 0.301 105 G C 1.562 176.541 174.900 0.133 0.000 1.233 105 G CA 1.070 46.209 45.100 0.064 0.000 0.993 105 G HN 1.847 nan 8.290 nan 0.000 0.553 106 G N -0.207 108.738 108.800 0.242 0.000 2.586 106 G HA2 0.191 4.256 3.960 0.177 0.000 0.215 106 G HA3 0.191 4.256 3.960 0.177 0.000 0.215 106 G C 1.598 176.698 174.900 0.334 0.000 1.128 106 G CA 1.151 46.493 45.100 0.403 0.000 0.774 106 G HN 0.689 nan 8.290 nan 0.000 0.543 107 L N -0.249 121.080 121.223 0.177 0.000 2.591 107 L HA 0.298 4.744 4.340 0.177 0.000 0.228 107 L C 1.118 178.034 176.870 0.077 0.000 1.133 107 L CA -0.150 54.737 54.840 0.078 0.000 0.880 107 L CB -0.149 41.938 42.059 0.047 0.000 1.033 107 L HN 0.133 nan 8.230 nan 0.000 0.450 108 L N 0.479 121.733 121.223 0.051 0.000 4.137 108 L HA -0.317 4.129 4.340 0.177 0.000 0.421 108 L C 1.203 177.993 176.870 -0.133 0.000 1.162 108 L CA 0.443 55.265 54.840 -0.030 0.000 0.978 108 L CB -2.428 39.625 42.059 -0.010 0.000 1.957 108 L HN 0.579 nan 8.230 nan 0.000 0.978 109 G N -1.005 107.723 108.800 -0.120 0.000 2.153 109 G HA2 -0.328 3.738 3.960 0.177 0.000 0.252 109 G HA3 -0.328 3.738 3.960 0.177 0.000 0.252 109 G C 0.623 175.332 174.900 -0.318 0.000 0.994 109 G CA 0.562 45.550 45.100 -0.186 0.000 0.698 109 G HN 0.445 nan 8.290 nan 0.000 0.521 110 L N -2.308 118.713 121.223 -0.337 0.000 2.537 110 L HA 0.486 4.932 4.340 0.177 0.000 0.224 110 L C 0.688 177.093 176.870 -0.776 0.000 1.065 110 L CA 0.221 54.668 54.840 -0.655 0.000 0.860 110 L CB 0.207 41.795 42.059 -0.784 0.000 1.086 110 L HN 0.152 nan 8.230 nan 0.000 0.482 111 F N -0.400 119.428 119.950 -0.204 0.000 2.593 111 F HA 0.674 5.320 4.527 0.198 0.000 0.320 111 F C 0.312 176.028 175.800 -0.139 0.000 1.060 111 F CA -1.129 56.767 58.000 -0.173 0.000 0.940 111 F CB 1.206 40.081 39.000 -0.208 0.000 1.268 111 F HN -0.304 nan 8.300 nan 0.000 0.475 112 A N 1.943 124.815 122.820 0.087 0.000 2.304 112 A HA 0.587 5.013 4.320 0.177 0.000 0.301 112 A C -2.064 175.531 177.584 0.019 0.000 1.132 112 A CA -1.517 50.536 52.037 0.027 0.000 0.819 112 A CB 0.596 19.601 19.000 0.008 0.000 1.094 112 A HN 0.593 nan 8.150 nan 0.000 0.492 113 P HA -0.156 nan 4.420 nan 0.000 0.215 113 P C 1.695 178.989 177.300 -0.011 0.000 1.157 113 P CA 2.087 65.186 63.100 -0.002 0.000 0.874 113 P CB 0.168 31.881 31.700 0.021 0.000 0.790 114 G N -1.191 107.608 108.800 -0.001 0.000 2.450 114 G HA2 -0.208 3.858 3.960 0.177 0.000 0.220 114 G HA3 -0.208 3.858 3.960 0.177 0.000 0.220 114 G C 1.058 175.951 174.900 -0.011 0.000 1.130 114 G CA 1.725 46.824 45.100 -0.003 0.000 0.760 114 G HN 0.431 nan 8.290 nan 0.000 0.557 115 T N -3.615 110.932 114.554 -0.012 0.000 3.337 115 T HA 0.622 5.078 4.350 0.177 0.000 0.299 115 T C 1.863 176.538 174.700 -0.042 0.000 0.998 115 T CA 0.825 62.916 62.100 -0.015 0.000 0.948 115 T CB 0.792 69.667 68.868 0.012 0.000 1.170 115 T HN 0.247 nan 8.240 nan 0.000 0.508 116 A N 1.928 124.682 122.820 -0.110 0.000 2.024 116 A HA -0.086 4.340 4.320 0.177 0.000 0.220 116 A C 2.031 179.318 177.584 -0.494 0.000 1.164 116 A CA 1.192 53.041 52.037 -0.313 0.000 0.643 116 A CB -0.420 18.329 19.000 -0.418 0.000 0.806 116 A HN 0.637 nan 8.150 nan 0.000 0.451 117 Q N -0.954 118.668 119.800 -0.297 0.000 2.155 117 Q HA 0.123 4.569 4.340 0.177 0.000 0.220 117 Q C -0.360 175.557 176.000 -0.140 0.000 0.819 117 Q CA -0.338 55.309 55.803 -0.259 0.000 1.032 117 Q CB 0.317 28.941 28.738 -0.189 0.000 1.151 117 Q HN 0.484 nan 8.270 nan 0.000 0.487 118 N N 1.472 120.113 118.700 -0.098 0.000 2.589 118 N HA 0.012 4.858 4.740 0.177 0.000 0.232 118 N C 0.833 176.331 175.510 -0.020 0.000 1.015 118 N CA 0.198 53.222 53.050 -0.043 0.000 0.931 118 N CB 1.230 39.704 38.487 -0.021 0.000 1.150 118 N HN 0.146 nan 8.380 nan 0.000 0.512 119 T N -0.678 113.864 114.554 -0.020 0.000 2.977 119 T HA -0.138 4.318 4.350 0.177 0.000 0.271 119 T C 1.553 176.267 174.700 0.024 0.000 1.105 119 T CA 1.187 63.291 62.100 0.007 0.000 1.116 119 T CB 0.023 68.894 68.868 0.004 0.000 0.878 119 T HN 0.282 nan 8.240 nan 0.000 0.509 120 S N 0.280 115.990 115.700 0.017 0.000 2.562 120 S HA 0.457 5.033 4.470 0.177 0.000 0.221 120 S C 1.867 176.481 174.600 0.025 0.000 0.975 120 S CA 0.273 58.485 58.200 0.021 0.000 0.918 120 S CB -0.445 62.764 63.200 0.015 0.000 0.772 120 S HN 0.728 nan 8.310 nan 0.000 0.531 121 A N 0.910 123.746 122.820 0.027 0.000 2.390 121 A HA 0.430 4.856 4.320 0.177 0.000 0.232 121 A C 0.296 177.905 177.584 0.040 0.000 1.233 121 A CA -0.483 51.572 52.037 0.029 0.000 0.907 121 A CB 0.144 19.157 19.000 0.022 0.000 0.967 121 A HN 0.442 nan 8.150 nan 0.000 0.512 122 N N 0.074 118.808 118.700 0.057 0.000 2.312 122 N HA 0.445 5.291 4.740 0.177 0.000 0.296 122 N C -1.231 174.307 175.510 0.046 0.000 1.193 122 N CA -0.325 52.763 53.050 0.063 0.000 0.773 122 N CB 1.358 39.945 38.487 0.166 0.000 1.435 122 N HN 0.233 nan 8.380 nan 0.000 0.484 123 Q N 0.991 120.800 119.800 0.015 0.000 2.891 123 Q HA 0.486 4.932 4.340 0.177 0.000 0.242 123 Q C -1.533 174.462 176.000 -0.008 0.000 0.959 123 Q CA -0.391 55.424 55.803 0.021 0.000 0.707 123 Q CB 2.031 30.787 28.738 0.030 0.000 1.283 123 Q HN 0.302 nan 8.270 nan 0.000 0.480 124 V N 2.690 122.603 119.914 -0.002 0.000 2.950 124 V HA 0.552 4.778 4.120 0.177 0.000 0.295 124 V C -1.908 174.194 176.094 0.012 0.000 1.297 124 V CA -0.489 61.792 62.300 -0.031 0.000 0.962 124 V CB 2.142 33.859 31.823 -0.177 0.000 1.081 124 V HN 0.619 nan 8.190 nan 0.000 0.432 125 I N 5.685 126.255 120.570 -0.000 0.000 2.436 125 I HA 0.890 5.166 4.170 0.177 0.000 0.289 125 I C 0.032 176.147 176.117 -0.003 0.000 1.010 125 I CA -0.443 60.871 61.300 0.023 0.000 1.098 125 I CB 1.870 39.889 38.000 0.033 0.000 1.266 125 I HN 0.893 nan 8.210 nan 0.000 0.434 126 A N 5.543 128.384 122.820 0.035 0.000 2.572 126 A HA 0.826 5.252 4.320 0.177 0.000 0.295 126 A C -1.471 176.163 177.584 0.082 0.000 1.072 126 A CA -0.515 51.539 52.037 0.028 0.000 0.691 126 A CB 2.038 21.043 19.000 0.008 0.000 1.291 126 A HN 0.349 nan 8.150 nan 0.000 0.404 127 V N 2.422 122.424 119.914 0.146 0.000 2.350 127 V HA 0.415 4.641 4.120 0.177 0.000 0.285 127 V C -0.128 175.982 176.094 0.028 0.000 1.014 127 V CA -0.342 62.029 62.300 0.118 0.000 0.831 127 V CB 1.067 33.082 31.823 0.319 0.000 1.000 127 V HN 1.002 nan 8.190 nan 0.000 0.433 128 E N 4.173 124.277 120.200 -0.160 0.000 2.214 128 E HA 0.673 5.129 4.350 0.177 0.000 0.274 128 E C -1.594 174.660 176.600 -0.576 0.000 0.977 128 E CA -0.734 55.568 56.400 -0.164 0.000 0.827 128 E CB 1.802 31.482 29.700 -0.035 0.000 1.130 128 E HN 0.399 nan 8.360 nan 0.000 0.394 129 F N 1.578 121.440 119.950 -0.146 0.000 2.443 129 F HA 0.231 4.858 4.527 0.167 0.000 0.369 129 F C -0.395 175.377 175.800 -0.047 0.000 1.090 129 F CA -0.951 56.846 58.000 -0.339 0.000 1.129 129 F CB 1.263 39.986 39.000 -0.462 0.000 1.367 129 F HN 0.437 nan 8.300 nan 0.000 0.465 130 D N 1.678 122.070 120.400 -0.014 0.000 2.317 130 D HA 0.165 4.911 4.640 0.177 0.000 0.234 130 D C 0.992 177.424 176.300 0.220 0.000 1.112 130 D CA 0.051 54.068 54.000 0.030 0.000 0.840 130 D CB 1.527 42.133 40.800 -0.324 0.000 1.078 130 D HN 0.569 nan 8.370 nan 0.000 0.486 131 T N 0.787 115.583 114.554 0.403 0.000 3.040 131 T HA 0.179 4.635 4.350 0.177 0.000 0.250 131 T C 0.414 175.421 174.700 0.512 0.000 1.058 131 T CA -0.333 62.038 62.100 0.452 0.000 0.988 131 T CB -0.064 69.042 68.868 0.397 0.000 0.993 131 T HN 0.187 nan 8.240 nan 0.000 0.519 132 F N 3.349 123.468 119.950 0.283 0.000 2.449 132 F HA 0.520 5.153 4.527 0.176 0.000 0.342 132 F C -0.812 175.099 175.800 0.186 0.000 1.127 132 F CA -2.284 55.794 58.000 0.131 0.000 0.975 132 F CB 1.464 40.505 39.000 0.068 0.000 1.146 132 F HN 0.216 nan 8.300 nan 0.000 0.444 133 Y N 3.472 123.503 120.300 -0.448 0.000 2.721 133 Y HA 0.668 5.322 4.550 0.174 0.000 0.251 133 Y C 0.165 175.750 175.900 -0.526 0.000 1.136 133 Y CA -1.254 56.634 58.100 -0.353 0.000 1.142 133 Y CB -0.982 37.395 38.460 -0.138 0.000 1.212 133 Y HN 0.569 nan 8.280 nan 0.000 0.565 134 A N 1.874 124.045 122.820 -1.081 0.000 2.540 134 A HA 0.019 4.445 4.320 0.177 0.000 0.264 134 A C 1.168 178.502 177.584 -0.415 0.000 1.080 134 A CA -0.014 51.588 52.037 -0.725 0.000 0.776 134 A CB 0.347 18.932 19.000 -0.691 0.000 1.011 134 A HN 0.559 nan 8.150 nan 0.000 0.514 135 Q N 2.104 121.731 119.800 -0.288 0.000 2.443 135 Q HA -0.201 4.245 4.340 0.177 0.000 0.213 135 Q C 1.094 176.972 176.000 -0.204 0.000 0.982 135 Q CA 2.040 57.706 55.803 -0.228 0.000 0.894 135 Q CB -0.240 28.409 28.738 -0.149 0.000 0.947 135 Q HN 1.068 nan 8.270 nan 0.000 0.480 136 D N -1.207 119.085 120.400 -0.180 0.000 2.271 136 D HA -0.078 4.668 4.640 0.177 0.000 0.206 136 D C 1.734 177.961 176.300 -0.122 0.000 0.967 136 D CA 1.071 54.998 54.000 -0.123 0.000 0.867 136 D CB 0.061 40.812 40.800 -0.081 0.000 0.960 136 D HN 0.146 nan 8.370 nan 0.000 0.509 137 S N -0.402 115.204 115.700 -0.156 0.000 2.748 137 S HA 0.053 4.629 4.470 0.177 0.000 0.241 137 S C 0.966 175.342 174.600 -0.373 0.000 1.064 137 S CA -0.458 57.666 58.200 -0.127 0.000 0.892 137 S CB -0.666 62.549 63.200 0.025 0.000 0.810 137 S HN 0.086 nan 8.310 nan 0.000 0.555 138 N N 3.149 121.524 118.700 -0.542 0.000 3.245 138 N HA 0.126 4.972 4.740 0.177 0.000 0.296 138 N C 0.720 175.510 175.510 -1.200 0.000 1.254 138 N CA 0.505 52.819 53.050 -1.227 0.000 1.190 138 N CB 0.580 38.651 38.487 -0.692 0.000 1.460 138 N HN 0.670 nan 8.380 nan 0.000 0.538 139 T N -2.089 111.905 114.554 -0.933 0.000 2.849 139 T HA -0.166 4.290 4.350 0.177 0.000 0.270 139 T C 1.544 176.046 174.700 -0.330 0.000 1.066 139 T CA 0.785 62.617 62.100 -0.447 0.000 1.130 139 T CB -0.394 68.367 68.868 -0.178 0.000 0.864 139 T HN 0.683 nan 8.240 nan 0.000 0.481 140 W N 1.366 122.635 121.300 -0.053 0.000 2.770 140 W HA 0.422 5.189 4.660 0.179 0.000 0.256 140 W C -0.326 176.132 176.519 -0.102 0.000 1.291 140 W CA -0.730 56.569 57.345 -0.077 0.000 1.396 140 W CB -0.344 29.065 29.460 -0.085 0.000 1.114 140 W HN -0.061 nan 8.180 nan 0.000 0.637 141 D N 2.989 123.173 120.400 -0.360 0.000 2.313 141 D HA 0.163 4.909 4.640 0.177 0.000 0.247 141 D C -1.796 174.307 176.300 -0.327 0.000 1.094 141 D CA -1.691 52.171 54.000 -0.230 0.000 0.925 141 D CB 0.795 41.517 40.800 -0.131 0.000 1.188 141 D HN -0.112 nan 8.370 nan 0.000 0.430 142 P HA 0.067 nan 4.420 nan 0.000 0.274 142 P C -0.213 176.663 177.300 -0.707 0.000 1.246 142 P CA -0.443 62.254 63.100 -0.673 0.000 0.795 142 P CB 0.696 31.795 31.700 -1.002 0.000 1.006 143 N N 0.891 119.208 118.700 -0.639 0.000 3.303 143 N HA 0.154 5.000 4.740 0.177 0.000 0.304 143 N C -1.226 174.011 175.510 -0.455 0.000 1.302 143 N CA -0.244 52.626 53.050 -0.300 0.000 1.213 143 N CB -1.220 37.233 38.487 -0.057 0.000 1.481 143 N HN 0.308 nan 8.380 nan 0.000 0.546 144 Y N -2.782 117.027 120.300 -0.818 0.000 2.786 144 Y HA 0.404 5.060 4.550 0.176 0.000 0.365 144 Y C -3.188 172.242 175.900 -0.784 0.000 1.171 144 Y CA -2.329 55.086 58.100 -1.142 0.000 1.214 144 Y CB -0.126 38.105 38.460 -0.381 0.000 1.411 144 Y HN -0.068 nan 8.280 nan 0.000 0.485 145 P HA 0.155 nan 4.420 nan 0.000 0.268 145 P C -0.840 176.757 177.300 0.495 0.000 1.205 145 P CA 1.016 64.231 63.100 0.193 0.000 0.771 145 P CB 0.732 32.523 31.700 0.151 0.000 0.858 146 H N 0.590 119.934 119.070 0.456 0.000 3.014 146 H HA 0.502 5.165 4.556 0.178 0.000 0.337 146 H C -1.182 174.243 175.328 0.161 0.000 1.320 146 H CA -1.076 55.199 56.048 0.378 0.000 1.128 146 H CB 0.601 30.523 29.762 0.268 0.000 1.862 146 H HN 0.218 nan 8.280 nan 0.000 0.536 147 I N 0.976 121.576 120.570 0.050 0.000 2.377 147 I HA 0.545 4.821 4.170 0.177 0.000 0.293 147 I C 0.428 176.491 176.117 -0.090 0.000 0.987 147 I CA -0.393 60.694 61.300 -0.355 0.000 1.185 147 I CB 1.843 39.566 38.000 -0.461 0.000 1.341 147 I HN 0.775 nan 8.210 nan 0.000 0.455 148 G N 6.311 115.022 108.800 -0.148 0.000 2.612 148 G HA2 0.728 4.794 3.960 0.177 0.000 0.298 148 G HA3 0.728 4.794 3.960 0.177 0.000 0.298 148 G C -1.160 173.698 174.900 -0.070 0.000 1.336 148 G CA -0.523 44.569 45.100 -0.013 0.000 0.953 148 G HN 0.444 nan 8.290 nan 0.000 0.482 149 I N 1.525 122.059 120.570 -0.060 0.000 2.339 149 I HA 0.261 4.537 4.170 0.177 0.000 0.290 149 I C -1.039 175.022 176.117 -0.095 0.000 0.994 149 I CA -0.739 60.523 61.300 -0.063 0.000 1.191 149 I CB 1.839 39.787 38.000 -0.087 0.000 1.343 149 I HN 0.221 nan 8.210 nan 0.000 0.458 150 D N 6.555 126.938 120.400 -0.029 0.000 2.256 150 D HA 0.383 5.129 4.640 0.177 0.000 0.240 150 D C -0.575 175.740 176.300 0.025 0.000 1.062 150 D CA -0.160 53.836 54.000 -0.008 0.000 0.832 150 D CB 2.579 43.425 40.800 0.078 0.000 1.135 150 D HN 0.033 nan 8.370 nan 0.000 0.484 151 V N 3.976 123.888 119.914 -0.004 0.000 2.340 151 V HA 0.202 4.428 4.120 0.177 0.000 0.277 151 V C 0.172 176.304 176.094 0.064 0.000 1.017 151 V CA -0.847 61.478 62.300 0.042 0.000 0.820 151 V CB 0.677 32.525 31.823 0.042 0.000 1.028 151 V HN 0.545 nan 8.190 nan 0.000 0.436 152 N N 1.674 120.458 118.700 0.140 0.000 2.753 152 N HA -0.182 4.664 4.740 0.177 0.000 0.251 152 N C 0.048 175.647 175.510 0.149 0.000 1.097 152 N CA 1.619 54.780 53.050 0.185 0.000 0.786 152 N CB -0.700 37.843 38.487 0.093 0.000 1.137 152 N HN 0.794 nan 8.380 nan 0.000 0.566 153 S N -1.030 114.660 115.700 -0.017 0.000 2.543 153 S HA 0.493 5.069 4.470 0.177 0.000 0.274 153 S C 0.393 174.473 174.600 -0.867 0.000 1.149 153 S CA -0.701 57.190 58.200 -0.515 0.000 0.866 153 S CB 1.107 64.131 63.200 -0.293 0.000 1.111 153 S HN 0.028 nan 8.310 nan 0.000 0.457 154 I N 3.010 122.765 120.570 -1.358 0.000 2.928 154 I HA 0.258 4.534 4.170 0.177 0.000 0.266 154 I C 1.177 176.909 176.117 -0.641 0.000 1.234 154 I CA 0.755 61.399 61.300 -1.094 0.000 1.483 154 I CB -0.262 36.918 38.000 -1.367 0.000 1.097 154 I HN 0.634 nan 8.210 nan 0.000 0.455 155 R N 1.019 121.222 120.500 -0.496 0.000 2.308 155 R HA 0.234 4.680 4.340 0.177 0.000 0.325 155 R C -0.136 176.084 176.300 -0.134 0.000 1.161 155 R CA -0.100 55.891 56.100 -0.183 0.000 1.022 155 R CB 0.056 30.285 30.300 -0.119 0.000 1.091 155 R HN 0.211 nan 8.270 nan 0.000 0.497 156 S N 2.511 118.169 115.700 -0.070 0.000 2.558 156 S HA -0.079 4.497 4.470 0.177 0.000 0.291 156 S C 1.708 176.238 174.600 -0.118 0.000 1.306 156 S CA -0.149 58.002 58.200 -0.081 0.000 1.056 156 S CB 1.222 64.409 63.200 -0.022 0.000 0.836 156 S HN 0.614 nan 8.310 nan 0.000 0.504 157 V N -0.109 119.682 119.914 -0.206 0.000 2.970 157 V HA 0.185 4.411 4.120 0.177 0.000 0.260 157 V C 0.483 176.447 176.094 -0.217 0.000 1.100 157 V CA 1.388 63.526 62.300 -0.270 0.000 1.122 157 V CB -1.130 30.331 31.823 -0.603 0.000 0.721 157 V HN 0.854 nan 8.190 nan 0.000 0.483 158 K N 0.571 120.863 120.400 -0.179 0.000 2.583 158 K HA 0.554 4.980 4.320 0.177 0.000 0.260 158 K C -0.831 175.756 176.600 -0.022 0.000 0.931 158 K CA 0.228 56.473 56.287 -0.069 0.000 0.849 158 K CB 1.944 34.422 32.500 -0.036 0.000 1.347 158 K HN 0.365 nan 8.250 nan 0.000 0.425 159 T N -0.493 114.078 114.554 0.027 0.000 2.896 159 T HA 0.773 5.229 4.350 0.177 0.000 0.297 159 T C -0.574 174.209 174.700 0.139 0.000 1.108 159 T CA -0.397 61.753 62.100 0.083 0.000 1.004 159 T CB 1.466 70.358 68.868 0.040 0.000 1.159 159 T HN 0.980 nan 8.240 nan 0.000 0.499 160 V N -1.322 118.710 119.914 0.196 0.000 2.925 160 V HA 0.703 4.929 4.120 0.177 0.000 0.311 160 V C -0.241 176.027 176.094 0.290 0.000 1.104 160 V CA -1.401 61.024 62.300 0.209 0.000 0.954 160 V CB 1.697 33.630 31.823 0.183 0.000 1.022 160 V HN 1.235 nan 8.190 nan 0.000 0.427 161 K N 1.915 122.425 120.400 0.184 0.000 2.448 161 K HA 0.270 4.696 4.320 0.177 0.000 0.278 161 K C -1.207 175.601 176.600 0.346 0.000 1.009 161 K CA -0.097 56.253 56.287 0.105 0.000 0.995 161 K CB 0.607 32.949 32.500 -0.263 0.000 0.917 161 K HN 0.849 nan 8.250 nan 0.000 0.481 162 W N 3.680 125.035 121.300 0.091 0.000 3.033 162 W HA 0.330 5.099 4.660 0.180 0.000 0.336 162 W C -1.605 174.945 176.519 0.053 0.000 1.173 162 W CA -0.797 56.511 57.345 -0.063 0.000 1.185 162 W CB 1.386 30.745 29.460 -0.168 0.000 1.425 162 W HN 0.522 nan 8.180 nan 0.000 0.536 163 D N 4.261 124.349 120.400 -0.521 0.000 2.256 163 D HA 0.211 4.957 4.640 0.177 0.000 0.240 163 D C -0.534 175.181 176.300 -0.974 0.000 1.062 163 D CA -0.644 53.077 54.000 -0.465 0.000 0.832 163 D CB 1.822 42.584 40.800 -0.064 0.000 1.135 163 D HN 0.225 nan 8.370 nan 0.000 0.484 164 R N 2.323 122.353 120.500 -0.783 0.000 2.265 164 R HA 0.282 4.728 4.340 0.177 0.000 0.314 164 R C -0.434 175.669 176.300 -0.328 0.000 1.053 164 R CA -0.340 55.354 56.100 -0.676 0.000 0.931 164 R CB 0.666 30.759 30.300 -0.346 0.000 1.024 164 R HN 0.319 nan 8.270 nan 0.000 0.457 165 R N 2.788 123.152 120.500 -0.226 0.000 2.371 165 R HA 0.112 4.558 4.340 0.177 0.000 0.312 165 R C -1.227 175.026 176.300 -0.080 0.000 0.980 165 R CA -0.669 55.294 56.100 -0.230 0.000 0.867 165 R CB 1.413 31.389 30.300 -0.540 0.000 1.163 165 R HN 0.619 nan 8.270 nan 0.000 0.492 166 D N 1.344 121.708 120.400 -0.059 0.000 2.487 166 D HA 0.121 4.867 4.640 0.177 0.000 0.243 166 D C 1.209 177.509 176.300 -0.001 0.000 1.154 166 D CA 2.082 56.074 54.000 -0.012 0.000 0.876 166 D CB 0.635 41.424 40.800 -0.019 0.000 1.161 166 D HN 0.721 nan 8.370 nan 0.000 0.478 167 G N 2.761 111.580 108.800 0.032 0.000 2.189 167 G HA2 -0.328 3.738 3.960 0.177 0.000 0.267 167 G HA3 -0.328 3.738 3.960 0.177 0.000 0.267 167 G C 0.212 175.137 174.900 0.042 0.000 0.975 167 G CA 0.299 45.421 45.100 0.037 0.000 0.644 167 G HN 0.585 nan 8.290 nan 0.000 0.537 168 Q N 0.448 120.278 119.800 0.051 0.000 2.256 168 Q HA 0.568 5.014 4.340 0.177 0.000 0.257 168 Q C -0.193 175.892 176.000 0.141 0.000 0.936 168 Q CA -0.379 55.470 55.803 0.077 0.000 0.903 168 Q CB 1.561 30.305 28.738 0.010 0.000 1.263 168 Q HN 0.239 nan 8.270 nan 0.000 0.440 169 S N 1.962 117.722 115.700 0.099 0.000 2.548 169 S HA 0.269 4.845 4.470 0.177 0.000 0.277 169 S C -0.591 173.975 174.600 -0.056 0.000 1.315 169 S CA -0.503 57.697 58.200 0.000 0.000 1.050 169 S CB 0.389 63.591 63.200 0.004 0.000 0.918 169 S HN 0.363 nan 8.310 nan 0.000 0.497 170 L N 4.321 125.302 121.223 -0.403 0.000 2.313 170 L HA 0.468 4.914 4.340 0.177 0.000 0.283 170 L C -0.526 176.044 176.870 -0.500 0.000 1.013 170 L CA -0.225 54.251 54.840 -0.606 0.000 0.816 170 L CB 1.016 42.496 42.059 -0.964 0.000 1.236 170 L HN 0.486 nan 8.230 nan 0.000 0.419 171 N N 3.920 122.430 118.700 -0.317 0.000 2.438 171 N HA 0.513 5.359 4.740 0.177 0.000 0.282 171 N C -1.320 174.017 175.510 -0.290 0.000 1.037 171 N CA -0.231 52.676 53.050 -0.238 0.000 0.942 171 N CB 2.173 40.587 38.487 -0.120 0.000 1.136 171 N HN 0.356 nan 8.380 nan 0.000 0.481 172 V N 2.720 122.370 119.914 -0.440 0.000 2.735 172 V HA 0.466 4.692 4.120 0.177 0.000 0.310 172 V C -0.545 175.276 176.094 -0.455 0.000 1.061 172 V CA -0.877 61.120 62.300 -0.505 0.000 0.913 172 V CB 2.167 33.455 31.823 -0.892 0.000 1.005 172 V HN 0.420 nan 8.190 nan 0.000 0.428 173 L N 5.273 126.374 121.223 -0.203 0.000 2.372 173 L HA 0.757 5.203 4.340 0.177 0.000 0.274 173 L C -0.843 176.032 176.870 0.007 0.000 0.988 173 L CA -0.105 54.682 54.840 -0.088 0.000 0.833 173 L CB 1.817 43.852 42.059 -0.040 0.000 1.236 173 L HN 0.459 nan 8.230 nan 0.000 0.410 174 V N 3.862 123.824 119.914 0.080 0.000 2.417 174 V HA 0.752 4.978 4.120 0.177 0.000 0.291 174 V C 0.068 176.276 176.094 0.191 0.000 1.024 174 V CA -0.165 62.254 62.300 0.197 0.000 0.861 174 V CB 1.779 33.802 31.823 0.334 0.000 0.985 174 V HN 0.892 nan 8.190 nan 0.000 0.436 175 T N 1.767 116.393 114.554 0.120 0.000 2.906 175 T HA 0.786 5.242 4.350 0.177 0.000 0.295 175 T C -1.197 173.447 174.700 -0.094 0.000 1.061 175 T CA -0.633 61.460 62.100 -0.011 0.000 1.000 175 T CB 2.139 70.976 68.868 -0.051 0.000 1.103 175 T HN 0.377 nan 8.240 nan 0.000 0.486 176 F N 2.575 122.181 119.950 -0.573 0.000 2.539 176 F HA 0.592 5.227 4.527 0.181 0.000 0.318 176 F C -0.924 174.630 175.800 -0.409 0.000 1.135 176 F CA -1.116 56.525 58.000 -0.598 0.000 0.915 176 F CB 1.819 40.117 39.000 -1.170 0.000 1.176 176 F HN 0.720 nan 8.300 nan 0.000 0.440 177 N N 8.156 126.261 118.700 -0.992 0.000 2.476 177 N HA 0.337 5.183 4.740 0.177 0.000 0.257 177 N C -2.123 172.792 175.510 -0.991 0.000 0.970 177 N CA -2.350 50.266 53.050 -0.723 0.000 0.938 177 N CB 2.257 40.491 38.487 -0.422 0.000 1.144 177 N HN 0.349 nan 8.380 nan 0.000 0.500 178 P HA -0.061 nan 4.420 nan 0.000 0.222 178 P C 0.848 177.996 177.300 -0.254 0.000 1.147 178 P CA 0.824 63.685 63.100 -0.398 0.000 0.790 178 P CB 0.580 32.234 31.700 -0.076 0.000 0.780 179 S N -0.050 115.505 115.700 -0.240 0.000 2.371 179 S HA -0.069 4.506 4.470 0.177 0.000 0.224 179 S C 1.959 176.460 174.600 -0.164 0.000 1.029 179 S CA 2.058 60.161 58.200 -0.160 0.000 0.978 179 S CB -0.951 62.168 63.200 -0.134 0.000 0.833 179 S HN 0.445 nan 8.310 nan 0.000 0.466 180 T N -1.571 112.851 114.554 -0.220 0.000 3.022 180 T HA 0.296 4.752 4.350 0.177 0.000 0.250 180 T C 0.615 175.192 174.700 -0.205 0.000 1.060 180 T CA -0.200 61.790 62.100 -0.184 0.000 1.013 180 T CB -0.101 68.665 68.868 -0.171 0.000 0.982 180 T HN 0.288 nan 8.240 nan 0.000 0.508 181 R N 0.436 120.743 120.500 -0.323 0.000 3.875 181 R HA -0.115 4.331 4.340 0.177 0.000 0.321 181 R C -1.187 175.017 176.300 -0.159 0.000 1.196 181 R CA 0.482 56.430 56.100 -0.254 0.000 0.868 181 R CB -2.404 27.872 30.300 -0.041 0.000 1.333 181 R HN 0.419 nan 8.270 nan 0.000 0.522 182 N N 0.968 119.500 118.700 -0.279 0.000 2.444 182 N HA 0.291 5.137 4.740 0.177 0.000 0.271 182 N C -0.488 175.009 175.510 -0.022 0.000 1.069 182 N CA -0.294 52.689 53.050 -0.111 0.000 0.965 182 N CB 1.021 39.439 38.487 -0.115 0.000 1.092 182 N HN 0.185 nan 8.380 nan 0.000 0.476 183 L N 2.511 123.850 121.223 0.194 0.000 2.262 183 L HA 0.426 4.872 4.340 0.177 0.000 0.288 183 L C -1.037 175.944 176.870 0.186 0.000 1.035 183 L CA -0.581 54.436 54.840 0.294 0.000 0.820 183 L CB 0.413 42.707 42.059 0.392 0.000 1.204 183 L HN 0.413 nan 8.230 nan 0.000 0.424 184 D N 4.394 124.869 120.400 0.124 0.000 2.185 184 D HA 0.469 5.215 4.640 0.177 0.000 0.247 184 D C -0.769 175.603 176.300 0.121 0.000 1.027 184 D CA -0.171 53.888 54.000 0.099 0.000 0.861 184 D CB 2.897 43.721 40.800 0.041 0.000 1.202 184 D HN 0.199 nan 8.370 nan 0.000 0.453 185 V N 1.731 121.715 119.914 0.116 0.000 2.531 185 V HA 0.404 4.630 4.120 0.177 0.000 0.301 185 V C -0.250 175.904 176.094 0.099 0.000 1.034 185 V CA -0.756 61.617 62.300 0.123 0.000 0.865 185 V CB 2.171 34.072 31.823 0.130 0.000 0.995 185 V HN 0.290 nan 8.190 nan 0.000 0.424 186 V N 3.629 123.591 119.914 0.080 0.000 2.525 186 V HA 0.888 5.114 4.120 0.177 0.000 0.299 186 V C 0.016 176.147 176.094 0.061 0.000 1.034 186 V CA -0.416 61.927 62.300 0.072 0.000 0.863 186 V CB 1.782 33.627 31.823 0.037 0.000 0.999 186 V HN 1.025 nan 8.190 nan 0.000 0.423 187 A N 3.470 126.362 122.820 0.120 0.000 2.386 187 A HA 1.007 5.433 4.320 0.177 0.000 0.311 187 A C -0.170 177.492 177.584 0.131 0.000 1.068 187 A CA -0.417 51.672 52.037 0.087 0.000 0.743 187 A CB 1.975 21.058 19.000 0.138 0.000 1.258 187 A HN 0.994 nan 8.150 nan 0.000 0.429 188 T N -1.016 113.535 114.554 -0.005 0.000 2.916 188 T HA 0.696 5.152 4.350 0.177 0.000 0.305 188 T C -0.855 173.802 174.700 -0.071 0.000 1.119 188 T CA -0.460 61.654 62.100 0.022 0.000 1.008 188 T CB 0.812 69.692 68.868 0.021 0.000 1.129 188 T HN 0.446 nan 8.240 nan 0.000 0.480 189 Y N 0.737 121.122 120.300 0.143 0.000 2.458 189 Y HA 0.414 5.070 4.550 0.178 0.000 0.322 189 Y C 2.257 178.185 175.900 0.045 0.000 1.259 189 Y CA -0.375 57.781 58.100 0.093 0.000 1.302 189 Y CB 1.676 40.210 38.460 0.123 0.000 1.314 189 Y HN 0.904 nan 8.280 nan 0.000 0.509 190 S N -0.975 114.860 115.700 0.225 0.000 2.500 190 S HA -0.177 4.399 4.470 0.177 0.000 0.239 190 S C 0.847 175.500 174.600 0.088 0.000 0.989 190 S CA 1.373 59.642 58.200 0.115 0.000 0.951 190 S CB -0.397 62.854 63.200 0.086 0.000 0.759 190 S HN 0.806 nan 8.310 nan 0.000 0.523 191 D N -0.048 120.415 120.400 0.105 0.000 2.328 191 D HA 0.258 5.004 4.640 0.177 0.000 0.221 191 D C 1.383 177.717 176.300 0.057 0.000 1.072 191 D CA 0.539 54.576 54.000 0.061 0.000 0.850 191 D CB -0.437 40.386 40.800 0.038 0.000 0.922 191 D HN 0.558 nan 8.370 nan 0.000 0.516 192 G N -0.191 108.654 108.800 0.075 0.000 2.194 192 G HA2 -0.259 3.807 3.960 0.177 0.000 0.236 192 G HA3 -0.259 3.807 3.960 0.177 0.000 0.236 192 G C 0.429 175.352 174.900 0.039 0.000 0.987 192 G CA 0.163 45.291 45.100 0.047 0.000 0.635 192 G HN 0.421 nan 8.290 nan 0.000 0.520 193 T N 1.667 116.269 114.554 0.080 0.000 2.867 193 T HA 0.414 4.870 4.350 0.177 0.000 0.297 193 T C 0.456 175.133 174.700 -0.039 0.000 0.989 193 T CA 0.584 62.698 62.100 0.023 0.000 1.159 193 T CB 1.134 70.089 68.868 0.144 0.000 0.928 193 T HN 0.565 nan 8.240 nan 0.000 0.538 194 R N 2.205 122.570 120.500 -0.226 0.000 2.740 194 R HA 0.517 4.963 4.340 0.177 0.000 0.282 194 R C -1.668 174.379 176.300 -0.421 0.000 0.969 194 R CA -0.743 55.244 56.100 -0.188 0.000 0.918 194 R CB 1.160 31.416 30.300 -0.073 0.000 1.175 194 R HN 0.604 nan 8.270 nan 0.000 0.464 195 Y N 0.978 121.342 120.300 0.106 0.000 2.442 195 Y HA 0.393 5.051 4.550 0.180 0.000 0.344 195 Y C -0.535 175.411 175.900 0.077 0.000 0.976 195 Y CA -0.815 57.357 58.100 0.119 0.000 1.040 195 Y CB 2.459 41.029 38.460 0.183 0.000 1.228 195 Y HN 0.468 nan 8.280 nan 0.000 0.451 196 E N 1.783 122.100 120.200 0.195 0.000 2.314 196 E HA 0.722 5.178 4.350 0.177 0.000 0.272 196 E C -1.706 174.966 176.600 0.120 0.000 0.884 196 E CA -1.094 55.383 56.400 0.129 0.000 0.753 196 E CB 3.467 33.215 29.700 0.080 0.000 1.213 196 E HN 0.342 nan 8.360 nan 0.000 0.432 197 V N 1.305 121.283 119.914 0.105 0.000 2.891 197 V HA 0.648 4.874 4.120 0.177 0.000 0.304 197 V C -1.639 174.521 176.094 0.110 0.000 1.171 197 V CA -0.249 62.112 62.300 0.102 0.000 0.943 197 V CB 2.205 34.082 31.823 0.090 0.000 1.037 197 V HN 0.669 nan 8.190 nan 0.000 0.427 198 S N 5.114 120.888 115.700 0.123 0.000 2.570 198 S HA 0.866 5.442 4.470 0.177 0.000 0.286 198 S C -1.828 172.910 174.600 0.230 0.000 1.099 198 S CA -0.408 57.879 58.200 0.145 0.000 0.913 198 S CB 1.856 65.110 63.200 0.089 0.000 1.085 198 S HN 1.152 nan 8.310 nan 0.000 0.480 199 Y N 1.373 121.714 120.300 0.067 0.000 2.482 199 Y HA 0.430 5.087 4.550 0.177 0.000 0.334 199 Y C -0.987 174.961 175.900 0.080 0.000 1.091 199 Y CA -0.550 57.591 58.100 0.068 0.000 1.027 199 Y CB 1.470 39.975 38.460 0.076 0.000 1.306 199 Y HN 0.759 nan 8.280 nan 0.000 0.446 200 E N 5.029 124.915 120.200 -0.523 0.000 2.167 200 E HA 0.548 5.004 4.350 0.177 0.000 0.284 200 E C -1.925 174.399 176.600 -0.461 0.000 1.016 200 E CA -0.508 55.678 56.400 -0.357 0.000 0.817 200 E CB 1.473 31.005 29.700 -0.281 0.000 1.080 200 E HN 0.502 nan 8.360 nan 0.000 0.397 201 V N 4.482 124.359 119.914 -0.062 0.000 2.851 201 V HA 0.200 4.426 4.120 0.177 0.000 0.307 201 V C -1.569 174.599 176.094 0.123 0.000 1.129 201 V CA -0.880 61.442 62.300 0.037 0.000 0.932 201 V CB 2.127 34.075 31.823 0.208 0.000 1.024 201 V HN 0.782 nan 8.190 nan 0.000 0.426 202 D N 4.616 125.038 120.400 0.038 0.000 2.411 202 D HA 0.173 4.919 4.640 0.177 0.000 0.225 202 D C 1.237 177.492 176.300 -0.075 0.000 1.156 202 D CA 0.293 54.297 54.000 0.007 0.000 0.874 202 D CB 1.738 42.504 40.800 -0.057 0.000 1.034 202 D HN 0.633 nan 8.370 nan 0.000 0.502 203 V N 3.041 122.884 119.914 -0.118 0.000 2.688 203 V HA -0.210 4.016 4.120 0.177 0.000 0.256 203 V C 1.991 177.898 176.094 -0.312 0.000 1.084 203 V CA 1.115 63.292 62.300 -0.206 0.000 1.103 203 V CB -0.668 30.971 31.823 -0.306 0.000 0.688 203 V HN 0.380 nan 8.190 nan 0.000 0.480 204 R N 1.924 122.089 120.500 -0.559 0.000 2.148 204 R HA -0.046 4.400 4.340 0.177 0.000 0.227 204 R C 2.405 178.349 176.300 -0.594 0.000 1.103 204 R CA 1.502 56.915 56.100 -1.145 0.000 0.983 204 R CB -0.467 29.070 30.300 -1.271 0.000 0.874 204 R HN 0.805 nan 8.270 nan 0.000 0.451 205 S N -0.964 114.560 115.700 -0.293 0.000 2.575 205 S HA 0.089 4.665 4.470 0.177 0.000 0.215 205 S C 1.557 176.131 174.600 -0.043 0.000 0.966 205 S CA -0.091 58.029 58.200 -0.133 0.000 0.911 205 S CB 0.608 63.753 63.200 -0.091 0.000 0.780 205 S HN 0.022 nan 8.310 nan 0.000 0.514 206 V N 0.357 120.249 119.914 -0.037 0.000 3.151 206 V HA 0.449 4.675 4.120 0.177 0.000 0.241 206 V C 0.389 176.523 176.094 0.066 0.000 1.173 206 V CA 0.335 62.648 62.300 0.021 0.000 1.154 206 V CB 0.012 31.847 31.823 0.021 0.000 0.898 206 V HN 0.375 nan 8.190 nan 0.000 0.473 207 L N 1.617 122.902 121.223 0.104 0.000 2.323 207 L HA 0.530 4.976 4.340 0.177 0.000 0.265 207 L C -2.480 174.640 176.870 0.418 0.000 1.012 207 L CA -1.915 53.041 54.840 0.193 0.000 0.820 207 L CB 2.407 44.558 42.059 0.154 0.000 1.334 207 L HN 0.007 nan 8.230 nan 0.000 0.427 208 P HA 0.099 nan 4.420 nan 0.000 0.274 208 P C -0.217 177.176 177.300 0.155 0.000 1.256 208 P CA -0.271 62.999 63.100 0.282 0.000 0.795 208 P CB 0.901 32.687 31.700 0.144 0.000 1.038 209 E N -0.280 119.697 120.200 -0.371 0.000 2.085 209 E HA -0.149 4.307 4.350 0.177 0.000 0.194 209 E C -0.053 176.339 176.600 -0.347 0.000 0.994 209 E CA 1.494 57.374 56.400 -0.866 0.000 0.801 209 E CB -0.133 29.092 29.700 -0.793 0.000 0.743 209 E HN 0.476 nan 8.360 nan 0.000 0.453 210 W N 0.629 121.856 121.300 -0.121 0.000 2.520 210 W HA 0.396 5.157 4.660 0.168 0.000 0.323 210 W C -0.222 176.279 176.519 -0.030 0.000 1.062 210 W CA -0.740 56.570 57.345 -0.059 0.000 1.215 210 W CB 1.281 30.662 29.460 -0.133 0.000 1.340 210 W HN -0.225 nan 8.180 nan 0.000 0.516 211 V N 0.127 120.159 119.914 0.198 0.000 3.182 211 V HA 0.703 4.928 4.120 0.177 0.000 0.308 211 V C -0.749 175.367 176.094 0.037 0.000 1.240 211 V CA -1.845 60.503 62.300 0.080 0.000 1.063 211 V CB 2.201 34.032 31.823 0.014 0.000 1.076 211 V HN 0.562 nan 8.190 nan 0.000 0.446 212 R N 0.126 120.587 120.500 -0.065 0.000 2.740 212 R HA 0.858 5.304 4.340 0.177 0.000 0.282 212 R C -1.177 174.946 176.300 -0.294 0.000 0.969 212 R CA -0.581 55.449 56.100 -0.116 0.000 0.918 212 R CB 2.321 32.555 30.300 -0.111 0.000 1.175 212 R HN 1.008 nan 8.270 nan 0.000 0.464 213 V N -1.279 118.463 119.914 -0.287 0.000 2.815 213 V HA 1.023 5.249 4.120 0.177 0.000 0.314 213 V C 0.054 175.893 176.094 -0.426 0.000 1.064 213 V CA -0.356 61.663 62.300 -0.469 0.000 0.952 213 V CB 1.669 33.300 31.823 -0.319 0.000 1.020 213 V HN 0.960 nan 8.190 nan 0.000 0.439 214 G N 1.530 109.780 108.800 -0.917 0.000 2.428 214 G HA2 0.634 4.700 3.960 0.177 0.000 0.305 214 G HA3 0.634 4.700 3.960 0.177 0.000 0.305 214 G C -2.079 172.220 174.900 -1.001 0.000 1.260 214 G CA -0.657 43.978 45.100 -0.774 0.000 0.853 214 G HN 0.718 nan 8.290 nan 0.000 0.480 215 F N -0.153 119.636 119.950 -0.268 0.000 2.588 215 F HA 0.849 5.443 4.527 0.112 0.000 0.314 215 F C 0.414 176.262 175.800 0.080 0.000 1.069 215 F CA -0.761 57.185 58.000 -0.091 0.000 0.931 215 F CB 2.662 41.451 39.000 -0.352 0.000 1.260 215 F HN 0.543 nan 8.300 nan 0.000 0.465 216 S N 0.901 116.676 115.700 0.125 0.000 2.546 216 S HA 0.945 5.521 4.470 0.177 0.000 0.274 216 S C -1.464 173.050 174.600 -0.144 0.000 1.121 216 S CA -0.249 57.894 58.200 -0.096 0.000 0.887 216 S CB 1.551 64.505 63.200 -0.410 0.000 1.094 216 S HN 1.117 nan 8.310 nan 0.000 0.474 217 A N 1.629 124.325 122.820 -0.208 0.000 2.606 217 A HA 1.005 5.431 4.320 0.177 0.000 0.293 217 A C -0.946 176.433 177.584 -0.341 0.000 1.082 217 A CA -0.168 51.644 52.037 -0.375 0.000 0.685 217 A CB 1.140 19.806 19.000 -0.558 0.000 1.284 217 A HN 1.815 nan 8.150 nan 0.000 0.408 218 A N -0.110 122.472 122.820 -0.396 0.000 2.610 218 A HA 0.894 5.320 4.320 0.177 0.000 0.291 218 A C -0.752 176.794 177.584 -0.063 0.000 1.086 218 A CA -0.222 51.710 52.037 -0.176 0.000 0.677 218 A CB 1.280 20.226 19.000 -0.090 0.000 1.278 218 A HN 1.590 nan 8.150 nan 0.000 0.414 219 S N -0.616 115.100 115.700 0.027 0.000 2.619 219 S HA 0.670 5.246 4.470 0.177 0.000 0.280 219 S C 0.485 175.106 174.600 0.036 0.000 1.150 219 S CA -0.017 58.239 58.200 0.092 0.000 0.978 219 S CB 1.709 65.026 63.200 0.195 0.000 1.041 219 S HN 1.471 nan 8.310 nan 0.000 0.485 220 G N 1.655 110.447 108.800 -0.013 0.000 3.411 220 G HA2 0.469 4.535 3.960 0.177 0.000 0.186 220 G HA3 0.469 4.535 3.960 0.177 0.000 0.186 220 G C 1.057 175.952 174.900 -0.008 0.000 1.766 220 G CA 0.413 45.498 45.100 -0.026 0.000 0.971 220 G HN 0.720 nan 8.290 nan 0.000 0.590 221 E N -0.626 119.542 120.200 -0.052 0.000 2.106 221 E HA 0.066 4.522 4.350 0.177 0.000 0.192 221 E C 1.480 178.101 176.600 0.036 0.000 0.984 221 E CA 1.267 57.664 56.400 -0.005 0.000 0.806 221 E CB -0.427 29.253 29.700 -0.032 0.000 0.750 221 E HN 0.506 nan 8.360 nan 0.000 0.458 222 Q N -0.709 119.000 119.800 -0.153 0.000 2.214 222 Q HA 0.594 5.040 4.340 0.177 0.000 0.251 222 Q C -0.637 175.310 176.000 -0.089 0.000 0.936 222 Q CA -0.549 55.107 55.803 -0.246 0.000 0.894 222 Q CB 1.318 29.782 28.738 -0.458 0.000 1.252 222 Q HN 0.691 nan 8.270 nan 0.000 0.448 223 Y N -2.172 118.083 120.300 -0.074 0.000 2.655 223 Y HA 0.727 5.381 4.550 0.174 0.000 0.336 223 Y C -1.070 174.823 175.900 -0.012 0.000 1.154 223 Y CA -1.318 56.770 58.100 -0.019 0.000 1.055 223 Y CB 1.407 39.863 38.460 -0.007 0.000 1.295 223 Y HN 0.623 nan 8.280 nan 0.000 0.465 224 Q N -0.648 119.250 119.800 0.163 0.000 2.647 224 Q HA 0.487 4.933 4.340 0.177 0.000 0.283 224 Q C -1.588 174.370 176.000 -0.070 0.000 0.943 224 Q CA -0.990 54.816 55.803 0.003 0.000 0.813 224 Q CB 1.922 30.586 28.738 -0.123 0.000 1.477 224 Q HN 0.900 nan 8.270 nan 0.000 0.393 225 T N -0.944 113.570 114.554 -0.066 0.000 2.899 225 T HA 0.455 4.911 4.350 0.177 0.000 0.295 225 T C -0.611 173.966 174.700 -0.206 0.000 1.033 225 T CA -0.205 61.879 62.100 -0.027 0.000 1.084 225 T CB 0.350 69.237 68.868 0.031 0.000 0.979 225 T HN 0.623 nan 8.240 nan 0.000 0.532 226 H N 0.257 119.370 119.070 0.072 0.000 2.791 226 H HA 0.403 5.073 4.556 0.190 0.000 0.272 226 H C -0.503 174.843 175.328 0.030 0.000 1.188 226 H CA -0.561 55.522 56.048 0.059 0.000 1.436 226 H CB 0.775 30.539 29.762 0.004 0.000 1.467 226 H HN 0.663 nan 8.280 nan 0.000 0.500 227 T N 3.683 118.327 114.554 0.151 0.000 2.753 227 T HA 0.185 4.641 4.350 0.177 0.000 0.297 227 T C -0.052 174.711 174.700 0.104 0.000 0.981 227 T CA -0.650 61.510 62.100 0.101 0.000 0.956 227 T CB 0.592 69.523 68.868 0.105 0.000 0.936 227 T HN 0.211 nan 8.240 nan 0.000 0.463 228 L N 4.000 125.202 121.223 -0.035 0.000 2.278 228 L HA 0.356 4.802 4.340 0.177 0.000 0.287 228 L C 0.970 177.890 176.870 0.083 0.000 1.072 228 L CA 0.347 55.126 54.840 -0.102 0.000 0.819 228 L CB 0.364 42.127 42.059 -0.493 0.000 1.176 228 L HN 0.624 nan 8.230 nan 0.000 0.435 229 E N 1.917 122.253 120.200 0.226 0.000 2.216 229 E HA 0.130 4.586 4.350 0.177 0.000 0.192 229 E C -0.152 176.691 176.600 0.406 0.000 0.973 229 E CA 0.614 57.196 56.400 0.302 0.000 0.851 229 E CB 0.342 30.158 29.700 0.194 0.000 0.804 229 E HN 0.731 nan 8.360 nan 0.000 0.477 230 S N -0.771 115.183 115.700 0.424 0.000 2.565 230 S HA 0.532 5.108 4.470 0.177 0.000 0.269 230 S C -2.079 172.848 174.600 0.545 0.000 1.153 230 S CA -1.066 57.345 58.200 0.351 0.000 0.835 230 S CB 1.729 65.058 63.200 0.215 0.000 1.122 230 S HN 0.214 nan 8.310 nan 0.000 0.462 231 W N 2.070 123.540 121.300 0.283 0.000 3.827 231 W HA 0.643 5.428 4.660 0.209 0.000 0.307 231 W C -1.605 175.158 176.519 0.407 0.000 1.204 231 W CA -0.176 57.425 57.345 0.425 0.000 1.250 231 W CB 1.368 31.152 29.460 0.541 0.000 1.281 231 W HN 1.311 nan 8.180 nan 0.000 0.494 232 S N 4.924 120.798 115.700 0.289 0.000 2.536 232 S HA 0.882 5.458 4.470 0.177 0.000 0.287 232 S C -1.637 172.821 174.600 -0.236 0.000 1.101 232 S CA -0.593 57.551 58.200 -0.093 0.000 0.950 232 S CB 2.473 65.662 63.200 -0.018 0.000 1.056 232 S HN 0.680 nan 8.310 nan 0.000 0.481 233 F N 1.171 120.607 119.950 -0.857 0.000 2.591 233 F HA 0.745 5.391 4.527 0.198 0.000 0.309 233 F C -0.734 174.671 175.800 -0.659 0.000 1.098 233 F CA 0.003 57.537 58.000 -0.777 0.000 0.937 233 F CB 2.265 40.531 39.000 -1.223 0.000 1.250 233 F HN 0.875 nan 8.300 nan 0.000 0.447 234 T N 3.282 117.256 114.554 -0.966 0.000 2.956 234 T HA 0.642 5.098 4.350 0.177 0.000 0.312 234 T C -1.895 172.442 174.700 -0.605 0.000 1.151 234 T CA -0.404 61.364 62.100 -0.554 0.000 1.024 234 T CB 1.418 70.105 68.868 -0.301 0.000 1.140 234 T HN 0.829 nan 8.240 nan 0.000 0.473 235 S N 2.151 117.727 115.700 -0.207 0.000 2.536 235 S HA 0.788 5.364 4.470 0.177 0.000 0.271 235 S C -1.496 173.133 174.600 0.048 0.000 1.134 235 S CA -0.373 57.821 58.200 -0.010 0.000 0.897 235 S CB 1.822 65.140 63.200 0.196 0.000 1.094 235 S HN 0.852 nan 8.310 nan 0.000 0.473 236 T N 4.157 118.745 114.554 0.056 0.000 3.032 236 T HA 0.398 4.854 4.350 0.177 0.000 0.312 236 T C -0.850 173.871 174.700 0.036 0.000 1.078 236 T CA -0.565 61.556 62.100 0.036 0.000 1.028 236 T CB 0.959 69.832 68.868 0.008 0.000 1.091 236 T HN 0.596 nan 8.240 nan 0.000 0.457 237 L N 3.721 124.950 121.223 0.010 0.000 2.410 237 L HA 0.484 4.930 4.340 0.177 0.000 0.273 237 L C -0.419 176.448 176.870 -0.006 0.000 1.152 237 L CA -0.236 54.595 54.840 -0.016 0.000 0.855 237 L CB 0.281 42.286 42.059 -0.090 0.000 1.129 237 L HN 0.400 nan 8.230 nan 0.000 0.463 238 L N 2.988 124.212 121.223 0.003 0.000 2.333 238 L HA 0.552 4.997 4.340 0.177 0.000 0.263 238 L C 0.006 176.875 176.870 -0.001 0.000 1.014 238 L CA -0.971 53.866 54.840 -0.004 0.000 0.820 238 L CB 1.346 43.396 42.059 -0.014 0.000 1.352 238 L HN 0.552 nan 8.230 nan 0.000 0.421 239 Y N -0.193 120.103 120.300 -0.006 0.000 2.359 239 Y HA 0.538 5.194 4.550 0.177 0.000 0.330 239 Y C 0.202 176.097 175.900 -0.008 0.000 1.143 239 Y CA -0.693 57.406 58.100 -0.002 0.000 1.318 239 Y CB 0.573 39.031 38.460 -0.003 0.000 1.234 239 Y HN 0.570 nan 8.280 nan 0.000 0.522 240 T N 2.513 117.065 114.554 -0.002 0.000 2.841 240 T HA 0.823 5.279 4.350 0.177 0.000 0.283 240 T C -0.218 174.476 174.700 -0.010 0.000 1.000 240 T CA 0.247 62.339 62.100 -0.012 0.000 0.977 240 T CB 1.051 69.914 68.868 -0.008 0.000 0.979 240 T HN 1.989 nan 8.240 nan 0.000 0.446 241 A N 0.000 122.809 122.820 -0.019 0.000 2.254 241 A HA 0.000 4.426 4.320 0.177 0.000 0.244 241 A CA 0.000 nan 52.037 nan 0.000 0.836 241 A CB 0.000 19.106 19.000 0.177 0.000 0.831 241 A HN 0.000 nan 8.150 nan 0.000 0.486