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 2vi0_1_A DATA FIRST_RESID 8 DATA SEQUENCE GLKIGAWVGT QPSESAIKSF QELQGRKLDI VHQFINWSTD FSWVRPYADA DATA SEQUENCE VYNNGSILMI TWEPWEYNTV DIKNGKADAY ITRMAQDMKA YGKEIWLRPL DATA SEQUENCE HEANGDWYPW AIGYSSRVNT NETYIAAFRH IVDIFRANGA TNVKWVFNVN DATA SEQUENCE CDNVGNGTSY LGHYPGDNYV DYTSIDGYNW GTTQSWGSQW QSFDQVFSRA DATA SEQUENCE YQALASINKP IIIAEFASAE IGGNKARWIT EAYNSIRTSY NKVIAAVWFH DATA SEQUENCE ENKETDWRIN SSPGALAAYR EAIGA 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 8 G HA2 0.000 nan 3.960 nan 0.000 0.244 8 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 8 G C 0.000 174.935 174.900 0.059 0.000 0.946 8 G CA 0.000 45.127 45.100 0.045 0.000 0.502 9 L N 2.021 123.279 121.223 0.057 0.000 2.628 9 L HA 0.253 4.592 4.340 -0.002 0.000 0.274 9 L C 0.734 177.658 176.870 0.090 0.000 1.209 9 L CA 0.411 55.296 54.840 0.075 0.000 0.930 9 L CB 0.009 42.114 42.059 0.077 0.000 1.183 9 L HN 0.442 nan 8.230 nan 0.000 0.492 10 K N 6.194 126.660 120.400 0.109 0.000 2.298 10 K HA 0.364 4.682 4.320 -0.002 0.000 0.280 10 K C -0.673 176.015 176.600 0.147 0.000 1.032 10 K CA -0.568 55.786 56.287 0.111 0.000 0.958 10 K CB 0.970 33.541 32.500 0.118 0.000 0.978 10 K HN 0.453 nan 8.250 nan 0.000 0.472 11 I N 2.409 123.065 120.570 0.144 0.000 2.354 11 I HA 0.346 4.515 4.170 -0.002 0.000 0.292 11 I C 0.633 176.878 176.117 0.212 0.000 0.989 11 I CA -0.203 61.228 61.300 0.219 0.000 1.188 11 I CB 0.900 39.006 38.000 0.178 0.000 1.342 11 I HN 0.744 nan 8.210 nan 0.000 0.457 12 G N 3.904 112.874 108.800 0.283 0.000 2.730 12 G HA2 0.899 4.858 3.960 -0.002 0.000 0.289 12 G HA3 0.899 4.858 3.960 -0.002 0.000 0.289 12 G C -1.701 173.374 174.900 0.292 0.000 1.341 12 G CA -0.659 44.577 45.100 0.227 0.000 0.932 12 G HN 0.801 nan 8.290 nan 0.000 0.481 13 A N -0.583 122.335 122.820 0.163 0.000 2.605 13 A HA 0.603 4.922 4.320 -0.002 0.000 0.294 13 A C -1.539 176.148 177.584 0.170 0.000 1.062 13 A CA -0.606 51.502 52.037 0.117 0.000 0.682 13 A CB 1.086 19.827 19.000 -0.431 0.000 1.278 13 A HN 1.203 nan 8.150 nan 0.000 0.410 14 W N 3.872 125.250 121.300 0.130 0.000 2.345 14 W HA 0.425 5.084 4.660 -0.003 0.000 0.308 14 W C 0.119 176.541 176.519 -0.162 0.000 1.273 14 W CA 0.198 57.559 57.345 0.025 0.000 1.243 14 W CB 1.501 31.018 29.460 0.094 0.000 1.260 14 W HN 0.878 nan 8.180 nan 0.000 0.509 15 V N 4.381 123.826 119.914 -0.782 0.000 3.499 15 V HA 0.318 4.437 4.120 -0.002 0.000 0.308 15 V C 1.112 176.860 176.094 -0.576 0.000 1.319 15 V CA 0.983 62.862 62.300 -0.702 0.000 1.194 15 V CB -0.370 31.125 31.823 -0.546 0.000 1.072 15 V HN 1.141 nan 8.190 nan 0.000 0.426 16 G N -0.755 107.307 108.800 -1.231 0.000 2.217 16 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.246 16 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.246 16 G C 0.268 174.822 174.900 -0.576 0.000 0.990 16 G CA 0.415 45.110 45.100 -0.676 0.000 0.627 16 G HN 1.105 nan 8.290 nan 0.000 0.522 17 T N -0.346 113.642 114.554 -0.943 0.000 2.762 17 T HA 0.522 4.871 4.350 -0.002 0.000 0.301 17 T C -0.938 173.364 174.700 -0.664 0.000 1.299 17 T CA -0.305 61.496 62.100 -0.498 0.000 1.005 17 T CB 1.439 70.191 68.868 -0.193 0.000 1.377 17 T HN 0.186 nan 8.240 nan 0.000 0.504 18 Q N 2.450 122.127 119.800 -0.206 0.000 2.349 18 Q HA 0.182 4.521 4.340 -0.002 0.000 0.287 18 Q C -2.084 173.779 176.000 -0.229 0.000 1.044 18 Q CA -1.231 54.411 55.803 -0.269 0.000 0.918 18 Q CB 0.480 28.899 28.738 -0.532 0.000 1.242 18 Q HN 0.394 nan 8.270 nan 0.000 0.405 19 P HA 0.014 nan 4.420 nan 0.000 0.231 19 P C -0.310 177.110 177.300 0.201 0.000 1.811 19 P CA -0.101 62.995 63.100 -0.006 0.000 1.051 19 P CB -0.192 31.507 31.700 -0.001 0.000 1.951 20 S N 0.371 116.196 115.700 0.207 0.000 2.580 20 S HA -0.012 4.456 4.470 -0.002 0.000 0.266 20 S C 1.460 176.083 174.600 0.039 0.000 1.354 20 S CA -0.302 57.966 58.200 0.114 0.000 1.008 20 S CB 1.049 64.286 63.200 0.062 0.000 0.898 20 S HN 0.387 nan 8.310 nan 0.000 0.555 21 E N 1.292 121.493 120.200 0.001 0.000 2.086 21 E HA -0.221 4.127 4.350 -0.002 0.000 0.200 21 E C 1.882 178.483 176.600 0.002 0.000 1.012 21 E CA 1.898 58.297 56.400 -0.002 0.000 0.812 21 E CB -0.429 29.261 29.700 -0.018 0.000 0.743 21 E HN 0.762 nan 8.360 nan 0.000 0.453 22 S N -0.001 115.698 115.700 -0.002 0.000 2.383 22 S HA -0.086 4.383 4.470 -0.002 0.000 0.227 22 S C 1.946 176.550 174.600 0.007 0.000 1.026 22 S CA 0.814 59.014 58.200 0.000 0.000 0.981 22 S CB -0.123 63.075 63.200 -0.004 0.000 0.818 22 S HN 0.491 nan 8.310 nan 0.000 0.472 23 A N 1.485 124.308 122.820 0.005 0.000 1.898 23 A HA -0.009 4.309 4.320 -0.002 0.000 0.216 23 A C 2.037 179.627 177.584 0.009 0.000 1.181 23 A CA 1.053 53.086 52.037 -0.007 0.000 0.620 23 A CB -0.645 18.327 19.000 -0.046 0.000 0.819 23 A HN 0.472 nan 8.150 nan 0.000 0.442 24 I N -0.418 120.158 120.570 0.011 0.000 2.142 24 I HA -0.277 3.892 4.170 -0.002 0.000 0.240 24 I C 2.456 178.608 176.117 0.058 0.000 1.078 24 I CA 1.680 62.998 61.300 0.030 0.000 1.343 24 I CB -0.304 37.709 38.000 0.021 0.000 1.046 24 I HN 0.251 nan 8.210 nan 0.000 0.405 25 K N 0.163 120.581 120.400 0.030 0.000 2.097 25 K HA -0.175 4.144 4.320 -0.002 0.000 0.206 25 K C 2.363 178.973 176.600 0.017 0.000 1.049 25 K CA 1.666 57.965 56.287 0.019 0.000 0.933 25 K CB -0.288 32.214 32.500 0.003 0.000 0.717 25 K HN 0.189 nan 8.250 nan 0.000 0.442 26 S N 0.481 116.197 115.700 0.026 0.000 2.368 26 S HA -0.152 4.317 4.470 -0.002 0.000 0.225 26 S C 1.746 176.351 174.600 0.008 0.000 1.030 26 S CA 0.923 59.132 58.200 0.014 0.000 0.999 26 S CB -0.249 62.966 63.200 0.026 0.000 0.844 26 S HN 0.331 nan 8.310 nan 0.000 0.459 27 F N 1.960 121.851 119.950 -0.099 0.000 2.206 27 F HA 0.031 4.556 4.527 -0.002 0.000 0.298 27 F C 2.450 178.181 175.800 -0.115 0.000 1.090 27 F CA 1.533 59.441 58.000 -0.154 0.000 1.323 27 F CB -0.413 38.477 39.000 -0.183 0.000 1.028 27 F HN 0.280 nan 8.300 nan 0.000 0.492 28 Q N -0.054 119.769 119.800 0.038 0.000 2.084 28 Q HA -0.204 4.135 4.340 -0.002 0.000 0.202 28 Q C 2.135 178.069 176.000 -0.110 0.000 0.978 28 Q CA 1.651 57.438 55.803 -0.026 0.000 0.844 28 Q CB -0.299 28.452 28.738 0.021 0.000 0.898 28 Q HN 0.424 nan 8.270 nan 0.000 0.426 29 E N 0.727 120.870 120.200 -0.096 0.000 2.058 29 E HA -0.199 4.149 4.350 -0.002 0.000 0.194 29 E C 2.103 178.605 176.600 -0.162 0.000 0.997 29 E CA 0.782 57.120 56.400 -0.103 0.000 0.801 29 E CB -0.313 29.343 29.700 -0.072 0.000 0.746 29 E HN 0.202 nan 8.360 nan 0.000 0.450 30 L N 1.718 122.796 121.223 -0.241 0.000 1.989 30 L HA -0.248 4.091 4.340 -0.002 0.000 0.211 30 L C 2.509 179.158 176.870 -0.368 0.000 1.071 30 L CA 2.361 57.008 54.840 -0.322 0.000 0.749 30 L CB -0.675 41.119 42.059 -0.442 0.000 0.890 30 L HN 0.168 nan 8.230 nan 0.000 0.431 31 Q N -1.085 118.408 119.800 -0.510 0.000 2.432 31 Q HA 0.155 4.493 4.340 -0.002 0.000 0.205 31 Q C 1.284 177.176 176.000 -0.181 0.000 0.945 31 Q CA 0.715 56.309 55.803 -0.347 0.000 0.924 31 Q CB -0.185 28.326 28.738 -0.379 0.000 1.016 31 Q HN 0.497 nan 8.270 nan 0.000 0.503 32 G N 1.035 109.737 108.800 -0.163 0.000 2.176 32 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.252 32 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.252 32 G C -0.224 174.624 174.900 -0.086 0.000 1.024 32 G CA 0.407 45.442 45.100 -0.109 0.000 0.755 32 G HN 0.484 nan 8.290 nan 0.000 0.507 33 R N -0.806 119.649 120.500 -0.075 0.000 2.687 33 R HA 0.422 4.760 4.340 -0.002 0.000 0.265 33 R C -0.061 176.232 176.300 -0.012 0.000 1.048 33 R CA -0.642 55.431 56.100 -0.045 0.000 0.884 33 R CB 0.844 31.113 30.300 -0.051 0.000 1.258 33 R HN 0.220 nan 8.270 nan 0.000 0.469 34 K N 2.704 123.102 120.400 -0.004 0.000 2.527 34 K HA 0.016 4.335 4.320 -0.002 0.000 0.278 34 K C -0.743 175.888 176.600 0.051 0.000 0.981 34 K CA 0.271 56.566 56.287 0.014 0.000 1.009 34 K CB 0.401 32.898 32.500 -0.004 0.000 0.895 34 K HN 0.427 nan 8.250 nan 0.000 0.493 35 L N 4.994 126.260 121.223 0.072 0.000 2.281 35 L HA 0.071 4.410 4.340 -0.002 0.000 0.285 35 L C 0.737 177.626 176.870 0.032 0.000 1.074 35 L CA -0.445 54.451 54.840 0.093 0.000 0.817 35 L CB 1.165 43.288 42.059 0.106 0.000 1.168 35 L HN 0.849 nan 8.230 nan 0.000 0.434 36 D N 3.645 124.063 120.400 0.029 0.000 2.183 36 D HA 0.063 4.701 4.640 -0.002 0.000 0.203 36 D C 0.437 176.684 176.300 -0.089 0.000 0.969 36 D CA 1.426 55.412 54.000 -0.023 0.000 0.842 36 D CB 0.554 41.353 40.800 -0.000 0.000 0.957 36 D HN 0.316 nan 8.370 nan 0.000 0.484 37 I N 0.596 121.130 120.570 -0.060 0.000 2.533 37 I HA 0.189 4.358 4.170 -0.002 0.000 0.290 37 I C -0.876 175.224 176.117 -0.028 0.000 1.056 37 I CA -0.806 60.418 61.300 -0.126 0.000 1.057 37 I CB 3.153 41.070 38.000 -0.139 0.000 1.240 37 I HN -0.401 nan 8.210 nan 0.000 0.423 38 V N 4.815 124.710 119.914 -0.031 0.000 2.448 38 V HA 0.336 4.455 4.120 -0.002 0.000 0.295 38 V C -0.440 175.728 176.094 0.123 0.000 1.025 38 V CA -0.572 61.752 62.300 0.040 0.000 0.859 38 V CB 1.592 33.429 31.823 0.023 0.000 0.988 38 V HN 0.675 nan 8.190 nan 0.000 0.431 39 H N 4.476 123.599 119.070 0.089 0.000 2.467 39 H HA 0.590 5.144 4.556 -0.002 0.000 0.326 39 H C -0.489 175.007 175.328 0.279 0.000 1.094 39 H CA -0.457 55.671 56.048 0.134 0.000 1.253 39 H CB 1.442 31.329 29.762 0.208 0.000 1.439 39 H HN 0.743 nan 8.280 nan 0.000 0.479 40 Q N 4.935 124.881 119.800 0.244 0.000 2.397 40 Q HA 0.311 4.650 4.340 -0.002 0.000 0.275 40 Q C -1.882 174.055 176.000 -0.105 0.000 1.090 40 Q CA -0.833 55.106 55.803 0.227 0.000 0.809 40 Q CB 1.782 30.627 28.738 0.178 0.000 1.362 40 Q HN 0.525 nan 8.270 nan 0.000 0.431 41 F N 3.741 123.698 119.950 0.013 0.000 2.458 41 F HA 0.578 5.103 4.527 -0.003 0.000 0.336 41 F C 0.108 175.984 175.800 0.128 0.000 1.114 41 F CA -0.759 57.230 58.000 -0.018 0.000 0.987 41 F CB 1.524 40.397 39.000 -0.212 0.000 1.130 41 F HN 0.533 nan 8.300 nan 0.000 0.458 42 I N 0.439 121.217 120.570 0.347 0.000 3.174 42 I HA 0.592 4.761 4.170 -0.002 0.000 0.313 42 I C -1.276 175.118 176.117 0.462 0.000 1.155 42 I CA -0.951 60.534 61.300 0.308 0.000 0.977 42 I CB 2.443 40.587 38.000 0.241 0.000 1.248 42 I HN 0.663 nan 8.210 nan 0.000 0.453 43 N N 0.729 119.676 118.700 0.412 0.000 2.671 43 N HA 0.324 5.063 4.740 -0.002 0.000 0.303 43 N C -0.997 174.897 175.510 0.641 0.000 1.277 43 N CA -0.753 52.620 53.050 0.538 0.000 0.933 43 N CB 0.879 39.638 38.487 0.454 0.000 1.190 43 N HN 0.735 nan 8.380 nan 0.000 0.600 44 W N 0.380 121.784 121.300 0.172 0.000 3.305 44 W HA 0.252 4.911 4.660 -0.003 0.000 0.392 44 W C 0.804 177.143 176.519 -0.300 0.000 1.121 44 W CA -0.552 56.821 57.345 0.048 0.000 1.909 44 W CB -0.453 28.989 29.460 -0.031 0.000 1.065 44 W HN 0.602 nan 8.180 nan 0.000 0.714 45 S N -2.112 113.630 115.700 0.070 0.000 2.754 45 S HA 0.242 4.711 4.470 -0.002 0.000 0.247 45 S C 0.218 174.862 174.600 0.073 0.000 1.031 45 S CA -0.391 57.791 58.200 -0.030 0.000 1.014 45 S CB -0.026 63.163 63.200 -0.020 0.000 0.918 45 S HN -0.150 nan 8.310 nan 0.000 0.519 46 T N 2.913 117.586 114.554 0.199 0.000 2.758 46 T HA 0.488 4.836 4.350 -0.002 0.000 0.285 46 T C -0.962 173.938 174.700 0.333 0.000 0.981 46 T CA -0.403 61.778 62.100 0.135 0.000 0.965 46 T CB 1.249 70.108 68.868 -0.014 0.000 0.927 46 T HN 0.163 nan 8.240 nan 0.000 0.448 47 D N 0.863 121.426 120.400 0.271 0.000 2.340 47 D HA 0.290 4.929 4.640 -0.002 0.000 0.251 47 D C 0.792 177.223 176.300 0.218 0.000 1.080 47 D CA -1.007 53.147 54.000 0.256 0.000 0.971 47 D CB 0.681 41.613 40.800 0.221 0.000 1.137 47 D HN 0.377 nan 8.370 nan 0.000 0.475 48 F N 1.298 121.259 119.950 0.019 0.000 2.250 48 F HA -0.225 4.301 4.527 -0.003 0.000 0.301 48 F C 2.306 178.129 175.800 0.039 0.000 1.077 48 F CA 1.667 59.650 58.000 -0.028 0.000 1.348 48 F CB -0.172 38.748 39.000 -0.133 0.000 1.040 48 F HN 0.342 nan 8.300 nan 0.000 0.509 49 S N -1.120 114.626 115.700 0.077 0.000 2.400 49 S HA -0.318 4.151 4.470 -0.002 0.000 0.232 49 S C 1.905 176.499 174.600 -0.009 0.000 1.025 49 S CA 1.124 59.333 58.200 0.014 0.000 0.993 49 S CB -1.611 61.643 63.200 0.090 0.000 0.808 49 S HN 0.690 nan 8.310 nan 0.000 0.478 50 W N 1.922 123.167 121.300 -0.092 0.000 2.436 50 W HA 0.058 4.716 4.660 -0.003 0.000 0.284 50 W C 1.942 178.437 176.519 -0.040 0.000 1.225 50 W CA 0.919 58.248 57.345 -0.027 0.000 1.271 50 W CB -0.100 29.395 29.460 0.058 0.000 1.114 50 W HN 0.116 nan 8.180 nan 0.000 0.559 51 V N 0.891 120.845 119.914 0.067 0.000 2.453 51 V HA -0.247 3.871 4.120 -0.002 0.000 0.247 51 V C 2.425 178.242 176.094 -0.462 0.000 1.048 51 V CA 2.090 64.301 62.300 -0.149 0.000 1.049 51 V CB -1.023 30.550 31.823 -0.416 0.000 0.672 51 V HN 0.164 nan 8.190 nan 0.000 0.457 52 R N 0.723 120.771 120.500 -0.754 0.000 2.134 52 R HA -0.205 4.133 4.340 -0.002 0.000 0.248 52 R C -0.165 175.949 176.300 -0.308 0.000 1.143 52 R CA 2.507 58.257 56.100 -0.584 0.000 0.957 52 R CB -1.396 28.698 30.300 -0.344 0.000 0.867 52 R HN 0.457 nan 8.270 nan 0.000 0.441 53 P HA -0.137 nan 4.420 nan 0.000 0.218 53 P C 0.556 177.632 177.300 -0.374 0.000 1.149 53 P CA 1.431 64.298 63.100 -0.388 0.000 0.817 53 P CB -0.139 31.210 31.700 -0.586 0.000 0.785 54 Y N 0.254 120.414 120.300 -0.234 0.000 2.184 54 Y HA 0.018 4.567 4.550 -0.003 0.000 0.290 54 Y C 2.763 178.610 175.900 -0.088 0.000 1.129 54 Y CA 1.035 59.037 58.100 -0.164 0.000 1.144 54 Y CB -1.648 36.702 38.460 -0.184 0.000 0.995 54 Y HN -0.101 nan 8.280 nan 0.000 0.513 55 A N 0.375 123.208 122.820 0.021 0.000 1.883 55 A HA -0.231 4.088 4.320 -0.002 0.000 0.217 55 A C 1.920 179.615 177.584 0.185 0.000 1.186 55 A CA 2.212 54.280 52.037 0.051 0.000 0.624 55 A CB -0.839 18.037 19.000 -0.207 0.000 0.822 55 A HN 0.376 nan 8.150 nan 0.000 0.444 56 D N -0.010 120.468 120.400 0.131 0.000 2.123 56 D HA -0.087 4.551 4.640 -0.002 0.000 0.196 56 D C 2.250 178.627 176.300 0.129 0.000 0.992 56 D CA 1.595 55.691 54.000 0.159 0.000 0.833 56 D CB -0.504 40.338 40.800 0.070 0.000 0.954 56 D HN 0.440 nan 8.370 nan 0.000 0.455 57 A N 0.598 123.455 122.820 0.061 0.000 1.902 57 A HA -0.150 4.169 4.320 -0.002 0.000 0.217 57 A C 2.565 180.191 177.584 0.070 0.000 1.181 57 A CA 1.361 53.425 52.037 0.046 0.000 0.623 57 A CB -0.766 18.246 19.000 0.019 0.000 0.818 57 A HN 0.153 nan 8.150 nan 0.000 0.443 58 V N -1.686 118.288 119.914 0.100 0.000 2.295 58 V HA -0.270 3.848 4.120 -0.002 0.000 0.246 58 V C 2.360 178.508 176.094 0.091 0.000 1.049 58 V CA 2.146 64.498 62.300 0.086 0.000 1.024 58 V CB -0.962 30.919 31.823 0.097 0.000 0.648 58 V HN 0.705 nan 8.190 nan 0.000 0.447 59 Y N 1.568 121.898 120.300 0.050 0.000 2.242 59 Y HA -0.166 4.383 4.550 -0.002 0.000 0.291 59 Y C 2.498 178.402 175.900 0.008 0.000 1.137 59 Y CA 1.673 59.792 58.100 0.032 0.000 1.181 59 Y CB -0.226 38.269 38.460 0.058 0.000 0.989 59 Y HN 0.295 nan 8.280 nan 0.000 0.527 60 N N 0.533 119.301 118.700 0.113 0.000 2.223 60 N HA -0.207 4.531 4.740 -0.002 0.000 0.185 60 N C 1.383 176.858 175.510 -0.058 0.000 1.016 60 N CA 1.531 54.596 53.050 0.026 0.000 0.863 60 N CB -0.672 37.847 38.487 0.054 0.000 0.983 60 N HN 0.428 nan 8.380 nan 0.000 0.429 61 N N 0.055 118.724 118.700 -0.052 0.000 2.494 61 N HA -0.015 4.723 4.740 -0.002 0.000 0.182 61 N C 0.582 176.026 175.510 -0.109 0.000 1.076 61 N CA 0.881 53.895 53.050 -0.060 0.000 0.908 61 N CB -0.051 38.420 38.487 -0.028 0.000 0.967 61 N HN 0.265 nan 8.380 nan 0.000 0.449 62 G N -1.024 107.655 108.800 -0.202 0.000 2.149 62 G HA2 -0.221 3.737 3.960 -0.002 0.000 0.235 62 G HA3 -0.221 3.737 3.960 -0.002 0.000 0.235 62 G C -0.343 174.446 174.900 -0.185 0.000 1.018 62 G CA 0.377 45.328 45.100 -0.248 0.000 0.728 62 G HN 0.357 nan 8.290 nan 0.000 0.508 63 S N -0.867 114.740 115.700 -0.155 0.000 2.664 63 S HA 0.779 5.248 4.470 -0.002 0.000 0.304 63 S C 0.377 174.897 174.600 -0.133 0.000 1.099 63 S CA -0.688 57.440 58.200 -0.120 0.000 1.003 63 S CB 1.725 64.882 63.200 -0.071 0.000 1.092 63 S HN 0.394 nan 8.310 nan 0.000 0.525 64 I N 1.949 122.385 120.570 -0.223 0.000 2.396 64 I HA 0.270 4.439 4.170 -0.002 0.000 0.292 64 I C -0.563 175.379 176.117 -0.291 0.000 0.999 64 I CA -0.569 60.518 61.300 -0.354 0.000 1.310 64 I CB 0.790 38.291 38.000 -0.832 0.000 1.404 64 I HN 0.330 nan 8.210 nan 0.000 0.496 65 L N 7.727 128.843 121.223 -0.178 0.000 2.265 65 L HA 0.457 4.795 4.340 -0.002 0.000 0.288 65 L C -0.422 176.381 176.870 -0.112 0.000 1.058 65 L CA 0.078 54.874 54.840 -0.073 0.000 0.809 65 L CB 0.930 43.013 42.059 0.040 0.000 1.179 65 L HN 0.625 nan 8.230 nan 0.000 0.429 66 M N 6.380 125.951 119.600 -0.048 0.000 2.167 66 M HA 0.531 5.009 4.480 -0.002 0.000 0.333 66 M C -1.481 174.884 176.300 0.108 0.000 1.030 66 M CA -0.284 55.038 55.300 0.037 0.000 0.963 66 M CB 0.854 33.448 32.600 -0.009 0.000 1.589 66 M HN 0.557 nan 8.290 nan 0.000 0.431 67 I N 4.173 124.791 120.570 0.081 0.000 2.362 67 I HA 0.304 4.473 4.170 -0.002 0.000 0.289 67 I C -0.297 175.856 176.117 0.059 0.000 0.994 67 I CA -0.604 60.732 61.300 0.061 0.000 1.158 67 I CB 2.126 40.128 38.000 0.003 0.000 1.315 67 I HN 0.592 nan 8.210 nan 0.000 0.451 68 T N 5.528 120.063 114.554 -0.031 0.000 2.743 68 T HA 0.150 4.499 4.350 -0.002 0.000 0.293 68 T C -0.937 173.866 174.700 0.172 0.000 0.945 68 T CA -0.107 61.962 62.100 -0.052 0.000 1.030 68 T CB 0.355 68.962 68.868 -0.435 0.000 0.912 68 T HN 0.382 nan 8.240 nan 0.000 0.483 69 W N 4.483 125.808 121.300 0.043 0.000 2.299 69 W HA 0.388 5.046 4.660 -0.003 0.000 0.319 69 W C -0.661 175.968 176.519 0.183 0.000 1.008 69 W CA -1.605 55.845 57.345 0.175 0.000 1.384 69 W CB 0.268 29.836 29.460 0.180 0.000 1.220 69 W HN 0.602 nan 8.180 nan 0.000 0.402 70 E N 7.204 127.548 120.200 0.239 0.000 2.055 70 E HA 0.176 4.524 4.350 -0.002 0.000 0.274 70 E C -2.020 174.227 176.600 -0.587 0.000 0.949 70 E CA -1.821 54.335 56.400 -0.407 0.000 0.775 70 E CB 1.487 31.184 29.700 -0.004 0.000 1.097 70 E HN 0.147 nan 8.360 nan 0.000 0.404 71 P HA 0.003 nan 4.420 nan 0.000 0.220 71 P C -0.178 176.866 177.300 -0.426 0.000 1.806 71 P CA -0.265 62.106 63.100 -1.216 0.000 0.976 71 P CB -0.404 30.100 31.700 -1.994 0.000 1.952 72 W N 1.169 122.473 121.300 0.007 0.000 2.341 72 W HA -0.145 4.513 4.660 -0.003 0.000 0.283 72 W C 1.552 178.043 176.519 -0.046 0.000 1.215 72 W CA 1.041 58.454 57.345 0.113 0.000 1.211 72 W CB -0.833 28.698 29.460 0.119 0.000 1.131 72 W HN 0.230 nan 8.180 nan 0.000 0.552 73 E N -2.190 118.041 120.200 0.051 0.000 2.474 73 E HA 0.044 4.393 4.350 -0.002 0.000 0.194 73 E C -0.787 175.462 176.600 -0.585 0.000 1.041 73 E CA 0.458 56.709 56.400 -0.248 0.000 0.874 73 E CB -0.004 29.497 29.700 -0.332 0.000 0.914 73 E HN 0.165 nan 8.360 nan 0.000 0.498 74 Y N 0.318 120.519 120.300 -0.165 0.000 2.441 74 Y HA 0.235 4.784 4.550 -0.003 0.000 0.334 74 Y C -0.154 175.587 175.900 -0.266 0.000 1.061 74 Y CA -1.855 56.122 58.100 -0.204 0.000 1.032 74 Y CB 0.991 39.291 38.460 -0.267 0.000 1.266 74 Y HN -0.102 nan 8.280 nan 0.000 0.441 75 N N -1.301 117.389 118.700 -0.016 0.000 2.405 75 N HA 0.184 4.923 4.740 -0.002 0.000 0.269 75 N C 0.973 176.437 175.510 -0.077 0.000 1.249 75 N CA 0.048 53.069 53.050 -0.047 0.000 0.974 75 N CB 0.299 38.774 38.487 -0.020 0.000 1.204 75 N HN 0.634 nan 8.380 nan 0.000 0.565 76 T N -3.425 111.097 114.554 -0.054 0.000 2.915 76 T HA -0.078 4.270 4.350 -0.002 0.000 0.269 76 T C 1.656 176.314 174.700 -0.070 0.000 1.071 76 T CA 0.973 63.021 62.100 -0.086 0.000 1.132 76 T CB -0.704 68.151 68.868 -0.022 0.000 0.878 76 T HN 0.223 nan 8.240 nan 0.000 0.479 77 V N 2.554 122.447 119.914 -0.034 0.000 2.261 77 V HA -0.167 3.952 4.120 -0.002 0.000 0.246 77 V C 2.677 178.751 176.094 -0.032 0.000 1.047 77 V CA 2.096 64.379 62.300 -0.030 0.000 1.015 77 V CB -0.692 31.125 31.823 -0.010 0.000 0.642 77 V HN 0.455 nan 8.190 nan 0.000 0.446 78 D N 0.174 120.570 120.400 -0.006 0.000 2.116 78 D HA -0.192 4.447 4.640 -0.002 0.000 0.193 78 D C 2.055 178.348 176.300 -0.013 0.000 0.998 78 D CA 1.750 55.770 54.000 0.032 0.000 0.836 78 D CB -0.233 40.646 40.800 0.131 0.000 0.951 78 D HN 0.419 nan 8.370 nan 0.000 0.449 79 I N 1.091 121.618 120.570 -0.070 0.000 2.163 79 I HA -0.263 3.906 4.170 -0.002 0.000 0.240 79 I C 2.505 178.572 176.117 -0.083 0.000 1.081 79 I CA 1.255 62.494 61.300 -0.101 0.000 1.353 79 I CB -0.251 37.618 38.000 -0.218 0.000 1.054 79 I HN 0.048 nan 8.210 nan 0.000 0.407 80 K N 0.529 120.852 120.400 -0.127 0.000 2.209 80 K HA -0.135 4.183 4.320 -0.002 0.000 0.204 80 K C 1.477 177.904 176.600 -0.288 0.000 1.048 80 K CA 1.648 57.815 56.287 -0.200 0.000 0.940 80 K CB -0.322 32.094 32.500 -0.141 0.000 0.729 80 K HN 0.202 nan 8.250 nan 0.000 0.451 81 N N 0.390 118.987 118.700 -0.171 0.000 2.467 81 N HA 0.029 4.768 4.740 -0.002 0.000 0.184 81 N C 0.775 176.210 175.510 -0.125 0.000 1.106 81 N CA 1.099 54.066 53.050 -0.138 0.000 0.892 81 N CB 0.805 39.254 38.487 -0.064 0.000 0.969 81 N HN 0.599 nan 8.380 nan 0.000 0.454 82 G N 0.522 109.251 108.800 -0.118 0.000 2.141 82 G HA2 -0.246 3.712 3.960 -0.002 0.000 0.231 82 G HA3 -0.246 3.712 3.960 -0.002 0.000 0.231 82 G C 1.048 175.980 174.900 0.053 0.000 0.984 82 G CA 0.126 45.232 45.100 0.011 0.000 0.660 82 G HN 0.196 nan 8.290 nan 0.000 0.525 83 K N 0.215 120.636 120.400 0.034 0.000 2.365 83 K HA 0.286 4.605 4.320 -0.002 0.000 0.199 83 K C 2.164 178.800 176.600 0.060 0.000 1.045 83 K CA 1.186 57.518 56.287 0.074 0.000 0.962 83 K CB -0.064 32.506 32.500 0.117 0.000 0.759 83 K HN 0.850 nan 8.250 nan 0.000 0.469 84 A N 0.875 123.649 122.820 -0.078 0.000 2.423 84 A HA 0.063 4.381 4.320 -0.002 0.000 0.246 84 A C 0.897 178.498 177.584 0.027 0.000 1.278 84 A CA -0.057 51.841 52.037 -0.232 0.000 0.903 84 A CB 0.119 18.681 19.000 -0.729 0.000 0.997 84 A HN -0.015 nan 8.150 nan 0.000 0.510 85 D N 0.900 121.346 120.400 0.077 0.000 2.178 85 D HA -0.078 4.560 4.640 -0.002 0.000 0.201 85 D C 2.156 178.491 176.300 0.059 0.000 0.980 85 D CA 1.448 55.500 54.000 0.087 0.000 0.842 85 D CB -0.128 40.747 40.800 0.125 0.000 0.948 85 D HN 0.444 nan 8.370 nan 0.000 0.472 86 A N -0.024 122.846 122.820 0.083 0.000 1.902 86 A HA -0.220 4.099 4.320 -0.002 0.000 0.217 86 A C 2.193 179.829 177.584 0.087 0.000 1.181 86 A CA 1.337 53.420 52.037 0.076 0.000 0.623 86 A CB -1.068 17.991 19.000 0.098 0.000 0.818 86 A HN 0.408 nan 8.150 nan 0.000 0.443 87 Y N 0.472 120.783 120.300 0.019 0.000 2.200 87 Y HA -0.165 4.383 4.550 -0.002 0.000 0.290 87 Y C 1.985 177.881 175.900 -0.007 0.000 1.137 87 Y CA 1.864 59.980 58.100 0.026 0.000 1.163 87 Y CB -0.207 38.293 38.460 0.067 0.000 0.988 87 Y HN 0.264 nan 8.280 nan 0.000 0.518 88 I N -0.351 120.144 120.570 -0.125 0.000 2.179 88 I HA -0.332 3.836 4.170 -0.002 0.000 0.242 88 I C 2.240 178.235 176.117 -0.203 0.000 1.088 88 I CA 1.818 63.037 61.300 -0.136 0.000 1.357 88 I CB -0.819 37.195 38.000 0.024 0.000 1.051 88 I HN 0.224 nan 8.210 nan 0.000 0.409 89 T N 0.391 114.850 114.554 -0.158 0.000 2.684 89 T HA -0.236 4.112 4.350 -0.002 0.000 0.267 89 T C 2.031 176.578 174.700 -0.257 0.000 1.036 89 T CA 1.488 63.470 62.100 -0.196 0.000 1.148 89 T CB -0.331 68.474 68.868 -0.105 0.000 0.863 89 T HN 0.318 nan 8.240 nan 0.000 0.436 90 R N 0.203 120.578 120.500 -0.208 0.000 2.081 90 R HA -0.069 4.270 4.340 -0.002 0.000 0.235 90 R C 2.473 178.596 176.300 -0.296 0.000 1.131 90 R CA 1.535 57.518 56.100 -0.195 0.000 0.960 90 R CB -0.340 29.900 30.300 -0.100 0.000 0.856 90 R HN 0.274 nan 8.270 nan 0.000 0.436 91 M N 0.605 119.959 119.600 -0.411 0.000 2.108 91 M HA -0.110 4.369 4.480 -0.002 0.000 0.261 91 M C 2.051 177.962 176.300 -0.649 0.000 1.066 91 M CA 2.102 57.118 55.300 -0.472 0.000 1.107 91 M CB -0.347 31.941 32.600 -0.521 0.000 1.356 91 M HN 0.243 nan 8.290 nan 0.000 0.406 92 A N -0.616 121.637 122.820 -0.945 0.000 1.877 92 A HA -0.247 4.072 4.320 -0.002 0.000 0.216 92 A C 2.070 179.274 177.584 -0.633 0.000 1.186 92 A CA 2.032 53.299 52.037 -1.283 0.000 0.620 92 A CB -0.868 17.354 19.000 -1.296 0.000 0.822 92 A HN 0.714 nan 8.150 nan 0.000 0.443 93 Q N -0.591 118.944 119.800 -0.442 0.000 2.124 93 Q HA -0.166 4.173 4.340 -0.002 0.000 0.202 93 Q C 1.436 177.265 176.000 -0.284 0.000 0.977 93 Q CA 1.427 57.057 55.803 -0.288 0.000 0.850 93 Q CB -0.167 28.451 28.738 -0.200 0.000 0.901 93 Q HN 0.596 nan 8.270 nan 0.000 0.429 94 D N 0.113 120.309 120.400 -0.340 0.000 2.149 94 D HA -0.093 4.545 4.640 -0.002 0.000 0.201 94 D C 1.784 177.682 176.300 -0.670 0.000 0.972 94 D CA 1.104 54.877 54.000 -0.378 0.000 0.835 94 D CB -0.018 40.622 40.800 -0.267 0.000 0.966 94 D HN 0.268 nan 8.370 nan 0.000 0.476 95 M N 0.235 119.387 119.600 -0.747 0.000 2.200 95 M HA -0.096 4.382 4.480 -0.002 0.000 0.265 95 M C 2.150 178.271 176.300 -0.297 0.000 1.066 95 M CA 0.867 55.755 55.300 -0.686 0.000 1.127 95 M CB -0.000 32.314 32.600 -0.476 0.000 1.379 95 M HN -0.142 nan 8.290 nan 0.000 0.420 96 K N 1.147 121.393 120.400 -0.256 0.000 2.032 96 K HA -0.150 4.168 4.320 -0.002 0.000 0.209 96 K C 1.861 178.386 176.600 -0.124 0.000 1.048 96 K CA 1.859 58.056 56.287 -0.149 0.000 0.927 96 K CB -0.267 32.146 32.500 -0.145 0.000 0.712 96 K HN 0.283 nan 8.250 nan 0.000 0.441 97 A N 0.434 123.170 122.820 -0.139 0.000 1.940 97 A HA -0.218 4.101 4.320 -0.002 0.000 0.219 97 A C 2.154 179.704 177.584 -0.057 0.000 1.176 97 A CA 1.644 53.627 52.037 -0.091 0.000 0.631 97 A CB -0.931 18.022 19.000 -0.078 0.000 0.814 97 A HN 0.570 nan 8.150 nan 0.000 0.446 98 Y N 0.026 120.198 120.300 -0.213 0.000 2.181 98 Y HA 0.055 4.604 4.550 -0.003 0.000 0.288 98 Y C 1.969 177.779 175.900 -0.149 0.000 1.146 98 Y CA 1.780 59.787 58.100 -0.156 0.000 1.164 98 Y CB -0.399 37.923 38.460 -0.229 0.000 0.982 98 Y HN 0.550 nan 8.280 nan 0.000 0.515 99 G N 0.023 108.718 108.800 -0.174 0.000 2.320 99 G HA2 -0.324 3.634 3.960 -0.002 0.000 0.242 99 G HA3 -0.324 3.634 3.960 -0.002 0.000 0.242 99 G C 0.627 175.393 174.900 -0.224 0.000 1.033 99 G CA 0.437 45.413 45.100 -0.205 0.000 0.620 99 G HN 0.451 nan 8.290 nan 0.000 0.517 100 K N 1.094 121.252 120.400 -0.404 0.000 2.126 100 K HA 0.479 4.797 4.320 -0.002 0.000 0.257 100 K C 0.293 176.905 176.600 0.021 0.000 1.007 100 K CA -0.431 55.688 56.287 -0.280 0.000 0.928 100 K CB 1.113 33.248 32.500 -0.609 0.000 1.013 100 K HN 0.329 nan 8.250 nan 0.000 0.473 101 E N 2.352 122.602 120.200 0.084 0.000 2.299 101 E HA 0.071 4.420 4.350 -0.002 0.000 0.272 101 E C -0.993 175.701 176.600 0.157 0.000 1.043 101 E CA -0.075 56.412 56.400 0.145 0.000 0.895 101 E CB 0.337 30.148 29.700 0.185 0.000 1.011 101 E HN 0.318 nan 8.360 nan 0.000 0.432 102 I N 4.770 125.438 120.570 0.162 0.000 2.465 102 I HA 0.249 4.417 4.170 -0.002 0.000 0.291 102 I C -0.827 175.425 176.117 0.224 0.000 1.014 102 I CA -0.981 60.393 61.300 0.124 0.000 1.093 102 I CB 1.106 39.145 38.000 0.065 0.000 1.267 102 I HN 0.507 nan 8.210 nan 0.000 0.431 103 W N 7.223 128.480 121.300 -0.072 0.000 2.332 103 W HA 0.453 5.111 4.660 -0.003 0.000 0.306 103 W C -0.619 175.819 176.519 -0.134 0.000 1.149 103 W CA -0.852 56.431 57.345 -0.103 0.000 1.271 103 W CB 0.584 29.978 29.460 -0.109 0.000 1.243 103 W HN 0.115 nan 8.180 nan 0.000 0.459 104 L N 4.569 125.774 121.223 -0.030 0.000 2.333 104 L HA 0.506 4.845 4.340 -0.002 0.000 0.280 104 L C -0.122 176.809 176.870 0.101 0.000 1.004 104 L CA -1.027 53.754 54.840 -0.098 0.000 0.820 104 L CB 1.342 43.119 42.059 -0.470 0.000 1.247 104 L HN 0.441 nan 8.230 nan 0.000 0.416 105 R N 6.631 127.247 120.500 0.194 0.000 2.477 105 R HA 0.467 4.805 4.340 -0.002 0.000 0.285 105 R C -2.632 173.847 176.300 0.297 0.000 1.415 105 R CA -1.576 54.685 56.100 0.269 0.000 1.446 105 R CB 0.812 31.220 30.300 0.180 0.000 1.110 105 R HN 0.427 nan 8.270 nan 0.000 0.590 106 P HA 0.134 nan 4.420 nan 0.000 0.282 106 P C -0.461 176.893 177.300 0.089 0.000 1.249 106 P CA -0.349 62.874 63.100 0.205 0.000 0.806 106 P CB 1.066 32.845 31.700 0.132 0.000 0.984 107 L N -0.025 121.026 121.223 -0.286 0.000 3.677 107 L HA -0.211 4.127 4.340 -0.002 0.000 0.464 107 L C 1.094 178.196 176.870 0.386 0.000 1.278 107 L CA 0.971 55.543 54.840 -0.447 0.000 0.806 107 L CB -2.776 39.116 42.059 -0.279 0.000 1.610 107 L HN 0.677 nan 8.230 nan 0.000 0.867 108 H N 0.626 119.877 119.070 0.301 0.000 2.603 108 H HA 0.371 4.926 4.556 -0.002 0.000 0.370 108 H C 0.673 176.328 175.328 0.545 0.000 1.225 108 H CA 0.107 56.405 56.048 0.416 0.000 1.410 108 H CB 0.529 30.499 29.762 0.347 0.000 1.495 108 H HN 0.370 nan 8.280 nan 0.000 0.602 109 E N -0.289 120.068 120.200 0.261 0.000 2.328 109 E HA -0.227 4.121 4.350 -0.002 0.000 0.233 109 E C 0.680 177.193 176.600 -0.145 0.000 1.219 109 E CA 0.454 56.919 56.400 0.108 0.000 0.717 109 E CB -1.301 28.557 29.700 0.263 0.000 1.210 109 E HN 0.735 nan 8.360 nan 0.000 0.381 110 A N 1.207 123.952 122.820 -0.125 0.000 2.209 110 A HA -0.132 4.187 4.320 -0.002 0.000 0.212 110 A C 1.638 178.847 177.584 -0.624 0.000 1.158 110 A CA 1.076 52.900 52.037 -0.355 0.000 0.742 110 A CB -0.159 18.626 19.000 -0.358 0.000 0.790 110 A HN 0.484 nan 8.150 nan 0.000 0.472 111 N N 0.155 118.519 118.700 -0.559 0.000 2.322 111 N HA 0.124 4.862 4.740 -0.002 0.000 0.194 111 N C 0.674 175.901 175.510 -0.471 0.000 1.126 111 N CA 0.740 53.511 53.050 -0.465 0.000 0.845 111 N CB -0.176 38.163 38.487 -0.246 0.000 0.976 111 N HN 0.225 nan 8.380 nan 0.000 0.475 112 G N 0.631 108.978 108.800 -0.755 0.000 2.583 112 G HA2 0.290 4.248 3.960 -0.002 0.000 0.280 112 G HA3 0.290 4.248 3.960 -0.002 0.000 0.280 112 G C -0.195 174.041 174.900 -1.107 0.000 1.376 112 G CA -0.168 44.142 45.100 -1.317 0.000 1.043 112 G HN 0.287 nan 8.290 nan 0.000 0.538 113 D N -2.694 117.033 120.400 -1.121 0.000 2.540 113 D HA 0.032 4.671 4.640 -0.002 0.000 0.229 113 D C 1.076 177.181 176.300 -0.325 0.000 1.250 113 D CA -0.309 53.376 54.000 -0.526 0.000 0.817 113 D CB -0.444 40.187 40.800 -0.282 0.000 1.060 113 D HN 0.607 nan 8.370 nan 0.000 0.508 114 W N -0.447 120.657 121.300 -0.327 0.000 2.872 114 W HA 0.400 5.058 4.660 -0.003 0.000 0.266 114 W C -0.394 175.857 176.519 -0.446 0.000 1.276 114 W CA -0.501 56.627 57.345 -0.361 0.000 1.471 114 W CB -0.387 28.774 29.460 -0.498 0.000 1.071 114 W HN -0.323 nan 8.180 nan 0.000 0.619 115 Y N 2.839 122.689 120.300 -0.750 0.000 2.361 115 Y HA 0.320 4.869 4.550 -0.003 0.000 0.332 115 Y C -1.217 173.778 175.900 -1.509 0.000 1.101 115 Y CA -3.777 53.506 58.100 -1.362 0.000 1.137 115 Y CB 0.836 37.856 38.460 -2.400 0.000 1.207 115 Y HN -0.310 nan 8.280 nan 0.000 0.463 116 P HA -0.088 nan 4.420 nan 0.000 0.237 116 P C 0.388 177.224 177.300 -0.774 0.000 1.178 116 P CA 1.065 63.250 63.100 -1.526 0.000 0.766 116 P CB -0.143 31.093 31.700 -0.773 0.000 0.876 117 W N -0.968 120.040 121.300 -0.487 0.000 3.220 117 W HA 0.640 5.298 4.660 -0.003 0.000 0.328 117 W C 0.204 176.627 176.519 -0.161 0.000 1.205 117 W CA -0.386 56.778 57.345 -0.301 0.000 1.773 117 W CB -0.782 28.480 29.460 -0.330 0.000 1.086 117 W HN -0.154 nan 8.180 nan 0.000 0.622 118 A N 1.619 124.135 122.820 -0.508 0.000 2.322 118 A HA 0.345 4.664 4.320 -0.002 0.000 0.269 118 A C 1.165 178.617 177.584 -0.221 0.000 1.094 118 A CA -0.430 51.368 52.037 -0.398 0.000 0.807 118 A CB 0.521 19.116 19.000 -0.673 0.000 1.047 118 A HN 0.325 nan 8.150 nan 0.000 0.487 119 I N 1.614 122.035 120.570 -0.249 0.000 2.315 119 I HA -0.167 4.002 4.170 -0.002 0.000 0.248 119 I C 2.299 178.308 176.117 -0.181 0.000 1.117 119 I CA 1.779 62.969 61.300 -0.183 0.000 1.404 119 I CB -0.641 37.223 38.000 -0.227 0.000 1.071 119 I HN 0.789 nan 8.210 nan 0.000 0.419 120 G N -0.326 108.316 108.800 -0.264 0.000 2.744 120 G HA2 -0.203 3.755 3.960 -0.002 0.000 0.211 120 G HA3 -0.203 3.755 3.960 -0.002 0.000 0.211 120 G C 0.577 175.361 174.900 -0.194 0.000 1.143 120 G CA -0.228 44.724 45.100 -0.247 0.000 0.788 120 G HN 0.250 nan 8.290 nan 0.000 0.534 121 Y N 2.599 122.715 120.300 -0.307 0.000 2.712 121 Y HA 0.128 4.676 4.550 -0.002 0.000 0.333 121 Y C 1.904 177.702 175.900 -0.171 0.000 1.225 121 Y CA -0.164 57.781 58.100 -0.258 0.000 1.499 121 Y CB 1.047 39.346 38.460 -0.268 0.000 1.288 121 Y HN 0.103 nan 8.280 nan 0.000 0.575 122 S N 1.091 116.377 115.700 -0.690 0.000 2.547 122 S HA -0.161 4.308 4.470 -0.002 0.000 0.235 122 S C 1.923 176.307 174.600 -0.360 0.000 0.980 122 S CA 0.722 58.649 58.200 -0.455 0.000 0.941 122 S CB -0.790 62.161 63.200 -0.415 0.000 0.763 122 S HN 0.756 nan 8.310 nan 0.000 0.532 123 S N 1.877 117.346 115.700 -0.385 0.000 2.447 123 S HA -0.081 4.387 4.470 -0.002 0.000 0.233 123 S C 1.088 175.668 174.600 -0.033 0.000 1.006 123 S CA 0.548 58.692 58.200 -0.094 0.000 0.957 123 S CB -0.512 62.770 63.200 0.137 0.000 0.773 123 S HN 0.474 nan 8.310 nan 0.000 0.507 124 R N -0.853 119.624 120.500 -0.037 0.000 3.994 124 R HA -0.134 4.205 4.340 -0.002 0.000 0.403 124 R C 1.268 177.570 176.300 0.003 0.000 1.126 124 R CA 1.098 57.181 56.100 -0.028 0.000 1.143 124 R CB -3.359 26.914 30.300 -0.046 0.000 1.695 124 R HN 0.816 nan 8.270 nan 0.000 0.555 125 V N -1.792 118.145 119.914 0.038 0.000 2.809 125 V HA 0.056 4.174 4.120 -0.002 0.000 0.256 125 V C 0.809 176.920 176.094 0.028 0.000 1.080 125 V CA 0.882 63.202 62.300 0.033 0.000 1.102 125 V CB -0.139 31.712 31.823 0.046 0.000 0.705 125 V HN 0.148 nan 8.190 nan 0.000 0.475 126 N N 2.524 121.244 118.700 0.033 0.000 2.425 126 N HA 0.441 5.179 4.740 -0.002 0.000 0.268 126 N C 0.055 175.580 175.510 0.026 0.000 0.991 126 N CA 0.490 53.564 53.050 0.041 0.000 0.931 126 N CB 1.806 40.324 38.487 0.050 0.000 1.130 126 N HN 0.711 nan 8.380 nan 0.000 0.493 127 T N -1.072 113.508 114.554 0.043 0.000 2.940 127 T HA 0.332 4.680 4.350 -0.002 0.000 0.288 127 T C 1.171 175.918 174.700 0.078 0.000 1.045 127 T CA -0.707 61.412 62.100 0.032 0.000 1.018 127 T CB 1.232 70.111 68.868 0.019 0.000 1.151 127 T HN 0.131 nan 8.240 nan 0.000 0.529 128 N N 0.802 119.537 118.700 0.059 0.000 2.060 128 N HA -0.146 4.592 4.740 -0.002 0.000 0.195 128 N C 1.599 177.184 175.510 0.126 0.000 1.028 128 N CA 1.728 54.841 53.050 0.104 0.000 0.861 128 N CB -0.481 38.046 38.487 0.067 0.000 1.029 128 N HN 0.708 nan 8.380 nan 0.000 0.428 129 E N -0.472 119.769 120.200 0.068 0.000 2.047 129 E HA -0.096 4.252 4.350 -0.002 0.000 0.191 129 E C 2.196 178.820 176.600 0.039 0.000 0.987 129 E CA 1.681 58.105 56.400 0.039 0.000 0.799 129 E CB -0.576 29.131 29.700 0.012 0.000 0.752 129 E HN 0.616 nan 8.360 nan 0.000 0.449 130 T N -1.628 112.955 114.554 0.048 0.000 2.821 130 T HA -0.203 4.146 4.350 -0.002 0.000 0.267 130 T C 1.961 176.684 174.700 0.039 0.000 1.046 130 T CA 1.077 63.191 62.100 0.024 0.000 1.139 130 T CB -0.655 68.224 68.868 0.018 0.000 0.871 130 T HN 0.239 nan 8.240 nan 0.000 0.454 131 Y N 1.949 122.263 120.300 0.024 0.000 2.089 131 Y HA -0.016 4.532 4.550 -0.002 0.000 0.282 131 Y C 2.195 178.140 175.900 0.076 0.000 1.139 131 Y CA 1.335 59.479 58.100 0.073 0.000 1.123 131 Y CB -0.414 38.123 38.460 0.128 0.000 0.980 131 Y HN 0.162 nan 8.280 nan 0.000 0.493 132 I N 0.142 120.849 120.570 0.228 0.000 2.163 132 I HA -0.368 3.801 4.170 -0.002 0.000 0.243 132 I C 2.679 178.741 176.117 -0.091 0.000 1.085 132 I CA 1.305 62.638 61.300 0.056 0.000 1.347 132 I CB -0.796 37.203 38.000 -0.001 0.000 1.044 132 I HN 0.368 nan 8.210 nan 0.000 0.408 133 A N 0.703 123.477 122.820 -0.077 0.000 1.908 133 A HA -0.199 4.120 4.320 -0.002 0.000 0.218 133 A C 2.536 180.059 177.584 -0.102 0.000 1.181 133 A CA 2.017 53.992 52.037 -0.103 0.000 0.627 133 A CB -0.859 18.089 19.000 -0.086 0.000 0.818 133 A HN 0.451 nan 8.150 nan 0.000 0.445 134 A N -1.401 121.342 122.820 -0.129 0.000 1.873 134 A HA -0.028 4.290 4.320 -0.002 0.000 0.215 134 A C 2.095 179.589 177.584 -0.151 0.000 1.186 134 A CA 1.478 53.426 52.037 -0.149 0.000 0.616 134 A CB -0.741 18.112 19.000 -0.245 0.000 0.823 134 A HN 0.597 nan 8.150 nan 0.000 0.442 135 F N 0.473 120.192 119.950 -0.385 0.000 2.095 135 F HA -0.203 4.322 4.527 -0.003 0.000 0.298 135 F C 2.592 178.179 175.800 -0.356 0.000 1.104 135 F CA 1.970 59.755 58.000 -0.359 0.000 1.232 135 F CB -0.077 38.727 39.000 -0.327 0.000 0.987 135 F HN 0.104 nan 8.300 nan 0.000 0.475 136 R N -1.315 119.111 120.500 -0.122 0.000 2.096 136 R HA -0.217 4.121 4.340 -0.002 0.000 0.235 136 R C 2.099 178.321 176.300 -0.129 0.000 1.127 136 R CA 1.586 57.465 56.100 -0.369 0.000 0.968 136 R CB -0.827 29.053 30.300 -0.699 0.000 0.861 136 R HN 0.374 nan 8.270 nan 0.000 0.440 137 H N 0.962 119.932 119.070 -0.167 0.000 2.353 137 H HA -0.037 4.517 4.556 -0.002 0.000 0.300 137 H C 1.873 177.158 175.328 -0.072 0.000 1.090 137 H CA 1.756 57.749 56.048 -0.092 0.000 1.327 137 H CB -0.142 29.573 29.762 -0.078 0.000 1.383 137 H HN 0.062 nan 8.280 nan 0.000 0.508 138 I N -0.784 119.693 120.570 -0.155 0.000 2.127 138 I HA -0.293 3.875 4.170 -0.002 0.000 0.241 138 I C 2.348 178.305 176.117 -0.266 0.000 1.075 138 I CA 1.322 62.515 61.300 -0.178 0.000 1.334 138 I CB -0.378 37.456 38.000 -0.276 0.000 1.040 138 I HN 0.131 nan 8.210 nan 0.000 0.405 139 V N 0.763 120.317 119.914 -0.601 0.000 2.332 139 V HA -0.314 3.805 4.120 -0.002 0.000 0.248 139 V C 2.125 178.154 176.094 -0.108 0.000 1.055 139 V CA 2.064 63.959 62.300 -0.675 0.000 1.038 139 V CB -0.743 30.678 31.823 -0.670 0.000 0.651 139 V HN 0.409 nan 8.190 nan 0.000 0.450 140 D N 0.108 120.484 120.400 -0.041 0.000 2.104 140 D HA -0.158 4.480 4.640 -0.002 0.000 0.194 140 D C 2.078 178.382 176.300 0.007 0.000 0.994 140 D CA 1.545 55.555 54.000 0.017 0.000 0.830 140 D CB -0.271 40.539 40.800 0.016 0.000 0.959 140 D HN 0.401 nan 8.370 nan 0.000 0.452 141 I N 0.029 120.568 120.570 -0.051 0.000 2.226 141 I HA -0.274 3.894 4.170 -0.002 0.000 0.245 141 I C 2.189 178.355 176.117 0.082 0.000 1.100 141 I CA 0.731 62.014 61.300 -0.029 0.000 1.374 141 I CB -0.237 37.707 38.000 -0.093 0.000 1.057 141 I HN -0.103 nan 8.210 nan 0.000 0.413 142 F N 1.218 121.181 119.950 0.021 0.000 2.095 142 F HA -0.216 4.309 4.527 -0.002 0.000 0.298 142 F C 2.715 178.568 175.800 0.089 0.000 1.104 142 F CA 1.593 59.664 58.000 0.119 0.000 1.232 142 F CB -0.635 38.607 39.000 0.403 0.000 0.987 142 F HN -0.080 nan 8.300 nan 0.000 0.475 143 R N -0.325 120.335 120.500 0.267 0.000 2.092 143 R HA -0.083 4.256 4.340 -0.002 0.000 0.231 143 R C 2.364 178.705 176.300 0.069 0.000 1.119 143 R CA 1.094 57.287 56.100 0.155 0.000 0.970 143 R CB -0.738 29.632 30.300 0.115 0.000 0.864 143 R HN 0.259 nan 8.270 nan 0.000 0.440 144 A N 1.134 123.978 122.820 0.040 0.000 2.070 144 A HA -0.105 4.214 4.320 -0.002 0.000 0.220 144 A C 1.378 178.949 177.584 -0.021 0.000 1.159 144 A CA 1.183 53.222 52.037 0.003 0.000 0.656 144 A CB -0.172 18.821 19.000 -0.011 0.000 0.800 144 A HN 0.277 nan 8.150 nan 0.000 0.453 145 N N -0.982 117.693 118.700 -0.042 0.000 2.235 145 N HA 0.189 4.928 4.740 -0.002 0.000 0.209 145 N C 0.903 176.373 175.510 -0.068 0.000 1.122 145 N CA 0.745 53.745 53.050 -0.083 0.000 0.845 145 N CB 0.631 39.019 38.487 -0.165 0.000 1.004 145 N HN 0.567 nan 8.380 nan 0.000 0.499 146 G N 1.078 109.867 108.800 -0.018 0.000 2.143 146 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.248 146 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.248 146 G C 0.476 175.382 174.900 0.010 0.000 0.991 146 G CA 0.231 45.329 45.100 -0.003 0.000 0.689 146 G HN 0.451 nan 8.290 nan 0.000 0.522 147 A N 0.889 123.730 122.820 0.035 0.000 3.074 147 A HA 0.580 4.899 4.320 -0.002 0.000 0.251 147 A C 1.840 179.514 177.584 0.149 0.000 1.695 147 A CA 1.491 53.571 52.037 0.071 0.000 1.343 147 A CB -0.722 18.326 19.000 0.081 0.000 1.078 147 A HN 1.357 nan 8.150 nan 0.000 0.644 148 T N -1.421 113.192 114.554 0.098 0.000 3.118 148 T HA -0.116 4.233 4.350 -0.002 0.000 0.260 148 T C 1.336 176.082 174.700 0.076 0.000 1.139 148 T CA 0.778 62.941 62.100 0.105 0.000 1.085 148 T CB -0.459 68.453 68.868 0.073 0.000 0.934 148 T HN 0.677 nan 8.240 nan 0.000 0.518 149 N N 1.522 120.255 118.700 0.055 0.000 2.512 149 N HA -0.039 4.700 4.740 -0.002 0.000 0.183 149 N C 0.235 175.770 175.510 0.042 0.000 1.073 149 N CA 0.186 53.266 53.050 0.050 0.000 0.911 149 N CB -0.458 38.046 38.487 0.027 0.000 0.964 149 N HN 0.337 nan 8.380 nan 0.000 0.447 150 V N 2.170 122.077 119.914 -0.013 0.000 2.385 150 V HA 0.153 4.272 4.120 -0.002 0.000 0.269 150 V C 0.146 176.000 176.094 -0.399 0.000 1.043 150 V CA -0.577 61.597 62.300 -0.209 0.000 0.906 150 V CB 1.048 32.705 31.823 -0.277 0.000 0.995 150 V HN 0.090 nan 8.190 nan 0.000 0.467 151 K N 4.175 124.398 120.400 -0.295 0.000 2.156 151 K HA 0.373 4.691 4.320 -0.002 0.000 0.271 151 K C -0.931 175.439 176.600 -0.383 0.000 0.995 151 K CA -0.292 55.858 56.287 -0.227 0.000 0.890 151 K CB 1.485 34.005 32.500 0.033 0.000 1.073 151 K HN 0.579 nan 8.250 nan 0.000 0.454 152 W N 1.752 123.127 121.300 0.125 0.000 2.361 152 W HA 0.330 4.989 4.660 -0.002 0.000 0.309 152 W C -0.119 176.573 176.519 0.287 0.000 1.122 152 W CA -0.837 56.620 57.345 0.188 0.000 1.208 152 W CB 1.152 30.753 29.460 0.234 0.000 1.246 152 W HN 0.048 nan 8.180 nan 0.000 0.490 153 V N 5.849 126.084 119.914 0.535 0.000 2.334 153 V HA 0.219 4.337 4.120 -0.002 0.000 0.281 153 V C -0.257 176.201 176.094 0.606 0.000 1.016 153 V CA -1.043 61.536 62.300 0.465 0.000 0.832 153 V CB 0.172 32.164 31.823 0.282 0.000 0.999 153 V HN 0.357 nan 8.190 nan 0.000 0.439 154 F N 5.624 125.828 119.950 0.423 0.000 2.410 154 F HA 0.461 4.986 4.527 -0.003 0.000 0.334 154 F C 0.313 176.309 175.800 0.328 0.000 1.134 154 F CA 0.143 58.352 58.000 0.348 0.000 1.227 154 F CB 0.646 39.768 39.000 0.204 0.000 1.194 154 F HN 0.568 nan 8.300 nan 0.000 0.571 155 N N 3.597 121.930 118.700 -0.611 0.000 2.277 155 N HA 0.573 5.311 4.740 -0.002 0.000 0.286 155 N C -2.059 173.179 175.510 -0.454 0.000 1.140 155 N CA -0.517 52.358 53.050 -0.291 0.000 0.799 155 N CB 2.363 40.924 38.487 0.122 0.000 1.596 155 N HN 0.604 nan 8.380 nan 0.000 0.473 156 V N 0.370 120.224 119.914 -0.100 0.000 2.823 156 V HA 0.563 4.682 4.120 -0.002 0.000 0.312 156 V C 0.033 176.241 176.094 0.190 0.000 1.072 156 V CA -1.085 61.271 62.300 0.093 0.000 0.937 156 V CB 1.600 33.571 31.823 0.247 0.000 1.013 156 V HN 0.755 nan 8.190 nan 0.000 0.430 157 N N 1.466 120.296 118.700 0.216 0.000 2.453 157 N HA 0.050 4.789 4.740 -0.002 0.000 0.253 157 N C 1.464 177.124 175.510 0.250 0.000 1.252 157 N CA 0.287 53.493 53.050 0.259 0.000 0.917 157 N CB 1.551 40.224 38.487 0.309 0.000 1.117 157 N HN 1.139 nan 8.380 nan 0.000 0.442 158 C N 0.780 120.160 119.300 0.132 0.000 2.411 158 C HA 0.026 4.485 4.460 -0.002 0.000 0.279 158 C C 0.326 175.444 174.990 0.213 0.000 1.288 158 C CA 0.173 59.207 59.018 0.027 0.000 1.764 158 C CB -0.705 26.836 27.740 -0.332 0.000 1.974 158 C HN 0.546 nan 8.230 nan 0.000 0.498 159 D N 1.344 121.858 120.400 0.190 0.000 2.362 159 D HA 0.273 4.912 4.640 -0.002 0.000 0.247 159 D C -0.996 175.335 176.300 0.052 0.000 1.050 159 D CA -0.181 53.898 54.000 0.132 0.000 0.839 159 D CB 0.779 41.621 40.800 0.069 0.000 1.283 159 D HN 0.329 nan 8.370 nan 0.000 0.477 160 N N 0.726 119.356 118.700 -0.118 0.000 2.442 160 N HA 0.182 4.921 4.740 -0.002 0.000 0.265 160 N C -0.586 174.830 175.510 -0.155 0.000 1.138 160 N CA 0.022 52.948 53.050 -0.207 0.000 0.956 160 N CB 1.485 39.772 38.487 -0.333 0.000 1.067 160 N HN 0.125 nan 8.380 nan 0.000 0.474 161 V N 0.809 120.614 119.914 -0.182 0.000 2.483 161 V HA 0.787 4.906 4.120 -0.002 0.000 0.297 161 V C 0.525 176.477 176.094 -0.236 0.000 1.027 161 V CA -0.591 61.613 62.300 -0.161 0.000 0.855 161 V CB 1.030 32.850 31.823 -0.006 0.000 0.995 161 V HN 0.960 nan 8.190 nan 0.000 0.424 162 G N 4.333 113.017 108.800 -0.193 0.000 2.612 162 G HA2 -0.134 3.825 3.960 -0.002 0.000 0.686 162 G HA3 -0.134 3.825 3.960 -0.002 0.000 0.686 162 G C -0.868 173.925 174.900 -0.177 0.000 1.274 162 G CA -0.986 43.996 45.100 -0.196 0.000 0.849 162 G HN 0.654 nan 8.290 nan 0.000 0.595 163 N N 0.713 119.319 118.700 -0.157 0.000 2.513 163 N HA 0.450 5.189 4.740 -0.002 0.000 0.268 163 N C 1.445 176.873 175.510 -0.136 0.000 1.180 163 N CA 1.527 54.498 53.050 -0.132 0.000 0.948 163 N CB 1.112 39.531 38.487 -0.113 0.000 1.083 163 N HN 2.202 nan 8.380 nan 0.000 0.455 164 G N 0.462 109.190 108.800 -0.121 0.000 2.179 164 G HA2 -0.299 3.659 3.960 -0.002 0.000 0.260 164 G HA3 -0.299 3.659 3.960 -0.002 0.000 0.260 164 G C 0.258 175.077 174.900 -0.135 0.000 0.977 164 G CA 0.698 45.731 45.100 -0.111 0.000 0.641 164 G HN 0.828 nan 8.290 nan 0.000 0.533 165 T N -0.700 113.750 114.554 -0.174 0.000 2.897 165 T HA 0.729 5.078 4.350 -0.002 0.000 0.294 165 T C 0.226 174.807 174.700 -0.199 0.000 1.004 165 T CA 0.641 62.609 62.100 -0.220 0.000 1.106 165 T CB 2.027 70.732 68.868 -0.272 0.000 0.949 165 T HN 1.812 nan 8.240 nan 0.000 0.520 166 S N 1.440 117.038 115.700 -0.170 0.000 2.615 166 S HA 0.413 4.882 4.470 -0.002 0.000 0.269 166 S C -0.209 174.395 174.600 0.007 0.000 1.161 166 S CA -0.942 57.165 58.200 -0.155 0.000 0.817 166 S CB 0.551 63.720 63.200 -0.051 0.000 1.131 166 S HN 0.545 nan 8.310 nan 0.000 0.467 167 Y N 0.336 120.710 120.300 0.122 0.000 2.263 167 Y HA 0.322 4.871 4.550 -0.002 0.000 0.292 167 Y C 1.718 177.742 175.900 0.206 0.000 1.130 167 Y CA 0.897 59.104 58.100 0.178 0.000 1.179 167 Y CB -0.216 38.304 38.460 0.101 0.000 0.998 167 Y HN 0.517 nan 8.280 nan 0.000 0.532 168 L N -2.035 119.337 121.223 0.249 0.000 2.966 168 L HA 0.310 4.648 4.340 -0.002 0.000 0.262 168 L C 2.236 179.152 176.870 0.077 0.000 1.165 168 L CA 0.387 55.281 54.840 0.088 0.000 0.978 168 L CB -0.059 41.993 42.059 -0.011 0.000 1.337 168 L HN 0.129 nan 8.230 nan 0.000 0.563 169 G N 0.696 109.585 108.800 0.148 0.000 2.450 169 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.220 169 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.220 169 G C 1.285 176.270 174.900 0.143 0.000 1.130 169 G CA 0.954 46.124 45.100 0.116 0.000 0.760 169 G HN 0.592 nan 8.290 nan 0.000 0.557 170 H N -1.891 117.199 119.070 0.035 0.000 2.517 170 H HA 0.136 4.691 4.556 -0.002 0.000 0.282 170 H C -0.172 175.208 175.328 0.087 0.000 1.023 170 H CA -1.022 55.032 56.048 0.010 0.000 1.169 170 H CB -0.751 28.832 29.762 -0.298 0.000 1.454 170 H HN 0.272 nan 8.280 nan 0.000 0.556 171 Y N 5.142 125.201 120.300 -0.402 0.000 2.569 171 Y HA 0.156 4.704 4.550 -0.002 0.000 0.332 171 Y C -1.484 174.136 175.900 -0.466 0.000 1.120 171 Y CA -2.608 55.026 58.100 -0.776 0.000 1.416 171 Y CB 1.183 39.170 38.460 -0.789 0.000 1.210 171 Y HN 0.052 nan 8.280 nan 0.000 0.528 172 P HA 0.216 nan 4.420 nan 0.000 0.255 172 P C -0.160 176.714 177.300 -0.710 0.000 1.248 172 P CA 0.973 63.625 63.100 -0.747 0.000 0.807 172 P CB 0.235 31.448 31.700 -0.811 0.000 1.150 173 G N 1.123 109.210 108.800 -1.189 0.000 2.697 173 G HA2 -0.155 3.803 3.960 -0.002 0.000 0.686 173 G HA3 -0.155 3.803 3.960 -0.002 0.000 0.686 173 G C -0.097 174.618 174.900 -0.309 0.000 1.179 173 G CA -0.382 44.410 45.100 -0.513 0.000 0.765 173 G HN -0.093 nan 8.290 nan 0.000 0.649 174 D N 0.429 120.837 120.400 0.012 0.000 2.221 174 D HA -0.096 4.543 4.640 -0.002 0.000 0.204 174 D C 2.228 178.506 176.300 -0.036 0.000 0.982 174 D CA 1.356 55.388 54.000 0.053 0.000 0.857 174 D CB 0.083 40.920 40.800 0.062 0.000 0.934 174 D HN 0.398 nan 8.370 nan 0.000 0.475 175 N N -0.496 118.149 118.700 -0.092 0.000 2.550 175 N HA -0.103 4.636 4.740 -0.002 0.000 0.186 175 N C 0.410 175.620 175.510 -0.500 0.000 1.110 175 N CA 0.473 53.354 53.050 -0.282 0.000 0.912 175 N CB 0.029 38.294 38.487 -0.370 0.000 0.968 175 N HN 0.405 nan 8.380 nan 0.000 0.448 176 Y N -0.875 119.362 120.300 -0.105 0.000 2.588 176 Y HA 0.356 4.904 4.550 -0.003 0.000 0.247 176 Y C 0.011 175.936 175.900 0.042 0.000 1.157 176 Y CA -0.299 57.752 58.100 -0.083 0.000 1.215 176 Y CB 1.008 39.393 38.460 -0.125 0.000 1.245 176 Y HN -0.291 nan 8.280 nan 0.000 0.534 177 V N 0.416 120.413 119.914 0.139 0.000 2.686 177 V HA 0.220 4.338 4.120 -0.002 0.000 0.306 177 V C -0.302 175.872 176.094 0.133 0.000 1.065 177 V CA -0.766 61.662 62.300 0.214 0.000 0.894 177 V CB 2.304 34.191 31.823 0.107 0.000 1.004 177 V HN 0.149 nan 8.190 nan 0.000 0.424 178 D N 1.787 122.262 120.400 0.126 0.000 2.394 178 D HA 0.131 4.770 4.640 -0.002 0.000 0.226 178 D C -0.548 175.431 176.300 -0.536 0.000 0.990 178 D CA 1.280 55.151 54.000 -0.216 0.000 0.902 178 D CB 0.814 41.455 40.800 -0.266 0.000 1.038 178 D HN 0.513 nan 8.370 nan 0.000 0.499 179 Y N 0.171 120.480 120.300 0.014 0.000 2.512 179 Y HA 0.273 4.822 4.550 -0.003 0.000 0.348 179 Y C 0.562 176.547 175.900 0.142 0.000 0.990 179 Y CA -1.066 57.022 58.100 -0.019 0.000 1.033 179 Y CB 1.829 40.164 38.460 -0.208 0.000 1.259 179 Y HN -0.288 nan 8.280 nan 0.000 0.461 180 T N -1.295 113.441 114.554 0.303 0.000 2.936 180 T HA 0.880 5.228 4.350 -0.002 0.000 0.282 180 T C -0.266 174.589 174.700 0.259 0.000 1.003 180 T CA -0.590 61.724 62.100 0.355 0.000 1.005 180 T CB 1.607 70.670 68.868 0.325 0.000 1.097 180 T HN 0.801 nan 8.240 nan 0.000 0.532 181 S N -0.297 115.538 115.700 0.226 0.000 2.565 181 S HA 0.712 5.181 4.470 -0.002 0.000 0.269 181 S C -1.451 173.246 174.600 0.162 0.000 1.153 181 S CA -1.110 57.193 58.200 0.172 0.000 0.835 181 S CB 0.825 64.121 63.200 0.161 0.000 1.122 181 S HN 0.861 nan 8.310 nan 0.000 0.462 182 I N 1.226 121.908 120.570 0.185 0.000 2.582 182 I HA 0.512 4.680 4.170 -0.002 0.000 0.292 182 I C -1.452 174.856 176.117 0.319 0.000 1.066 182 I CA -0.698 60.752 61.300 0.250 0.000 1.053 182 I CB 2.228 40.433 38.000 0.342 0.000 1.241 182 I HN 0.540 nan 8.210 nan 0.000 0.421 183 D N 3.524 124.110 120.400 0.310 0.000 2.248 183 D HA 0.786 5.425 4.640 -0.002 0.000 0.246 183 D C -0.167 176.213 176.300 0.133 0.000 1.027 183 D CA -0.125 54.048 54.000 0.288 0.000 0.853 183 D CB 2.338 43.340 40.800 0.338 0.000 1.243 183 D HN 0.840 nan 8.370 nan 0.000 0.462 184 G N 0.297 109.071 108.800 -0.044 0.000 2.556 184 G HA2 0.485 4.443 3.960 -0.002 0.000 0.294 184 G HA3 0.485 4.443 3.960 -0.002 0.000 0.294 184 G C -2.082 172.489 174.900 -0.548 0.000 1.516 184 G CA -0.706 44.184 45.100 -0.350 0.000 0.824 184 G HN 0.269 nan 8.290 nan 0.000 0.535 185 Y N -0.017 120.065 120.300 -0.364 0.000 2.512 185 Y HA 0.515 5.064 4.550 -0.002 0.000 0.348 185 Y C 0.129 175.797 175.900 -0.386 0.000 0.990 185 Y CA -1.086 56.637 58.100 -0.629 0.000 1.033 185 Y CB 2.621 40.215 38.460 -1.443 0.000 1.259 185 Y HN 0.530 nan 8.280 nan 0.000 0.461 186 N N 1.813 120.338 118.700 -0.292 0.000 2.439 186 N HA 0.061 4.799 4.740 -0.002 0.000 0.243 186 N C -0.517 174.886 175.510 -0.178 0.000 1.088 186 N CA -0.482 52.386 53.050 -0.303 0.000 0.940 186 N CB 0.275 38.249 38.487 -0.855 0.000 1.180 186 N HN 0.648 nan 8.380 nan 0.000 0.505 187 W N 3.448 124.783 121.300 0.057 0.000 2.937 187 W HA 0.256 4.915 4.660 -0.002 0.000 0.245 187 W C 1.771 178.266 176.519 -0.041 0.000 1.306 187 W CA 0.603 58.015 57.345 0.112 0.000 1.470 187 W CB -0.451 29.060 29.460 0.086 0.000 1.132 187 W HN 0.755 nan 8.180 nan 0.000 0.675 188 G N 0.931 109.799 108.800 0.113 0.000 2.582 188 G HA2 -0.404 3.554 3.960 -0.002 0.000 0.288 188 G HA3 -0.404 3.554 3.960 -0.002 0.000 0.288 188 G C 0.738 175.750 174.900 0.188 0.000 1.247 188 G CA 1.344 46.615 45.100 0.284 0.000 0.972 188 G HN 0.376 nan 8.290 nan 0.000 0.557 189 T N -2.421 112.225 114.554 0.152 0.000 3.251 189 T HA 0.432 4.780 4.350 -0.002 0.000 0.259 189 T C 1.781 176.447 174.700 -0.057 0.000 0.998 189 T CA 1.272 63.384 62.100 0.021 0.000 0.905 189 T CB -0.103 68.789 68.868 0.040 0.000 1.067 189 T HN 1.496 nan 8.240 nan 0.000 0.569 190 T N -1.696 112.826 114.554 -0.054 0.000 3.067 190 T HA 0.109 4.457 4.350 -0.002 0.000 0.261 190 T C 0.696 175.297 174.700 -0.165 0.000 1.110 190 T CA 0.077 62.131 62.100 -0.076 0.000 1.113 190 T CB -0.036 68.812 68.868 -0.034 0.000 0.917 190 T HN 0.265 nan 8.240 nan 0.000 0.499 191 Q N 1.697 121.280 119.800 -0.362 0.000 2.245 191 Q HA 0.437 4.776 4.340 -0.002 0.000 0.256 191 Q C 1.059 176.713 176.000 -0.577 0.000 0.942 191 Q CA -0.069 55.381 55.803 -0.588 0.000 0.896 191 Q CB 1.898 29.890 28.738 -1.243 0.000 1.272 191 Q HN 0.461 nan 8.270 nan 0.000 0.442 192 S N 0.682 116.177 115.700 -0.341 0.000 2.481 192 S HA -0.060 4.409 4.470 -0.002 0.000 0.231 192 S C 1.128 175.665 174.600 -0.106 0.000 0.996 192 S CA 0.149 58.243 58.200 -0.176 0.000 0.942 192 S CB -0.267 62.889 63.200 -0.073 0.000 0.768 192 S HN 0.818 nan 8.310 nan 0.000 0.520 193 W N 1.703 122.932 121.300 -0.117 0.000 3.096 193 W HA 0.415 5.074 4.660 -0.003 0.000 0.241 193 W C 0.831 177.296 176.519 -0.090 0.000 1.316 193 W CA -0.117 57.159 57.345 -0.116 0.000 1.520 193 W CB -1.397 27.965 29.460 -0.163 0.000 1.128 193 W HN 0.499 nan 8.180 nan 0.000 0.707 194 G N 2.284 110.929 108.800 -0.259 0.000 2.248 194 G HA2 -0.276 3.682 3.960 -0.002 0.000 0.252 194 G HA3 -0.276 3.682 3.960 -0.002 0.000 0.252 194 G C 0.252 174.950 174.900 -0.337 0.000 1.085 194 G CA 0.089 45.074 45.100 -0.192 0.000 0.845 194 G HN 0.547 nan 8.290 nan 0.000 0.494 195 S N -1.645 113.510 115.700 -0.908 0.000 2.573 195 S HA 0.665 5.133 4.470 -0.002 0.000 0.277 195 S C 0.210 174.670 174.600 -0.234 0.000 1.346 195 S CA 1.125 58.805 58.200 -0.867 0.000 1.034 195 S CB 1.642 64.151 63.200 -1.151 0.000 0.879 195 S HN 2.052 nan 8.310 nan 0.000 0.528 196 Q N 1.975 121.767 119.800 -0.014 0.000 2.433 196 Q HA 0.414 4.752 4.340 -0.002 0.000 0.279 196 Q C -0.610 175.525 176.000 0.225 0.000 1.105 196 Q CA -1.035 54.841 55.803 0.122 0.000 0.815 196 Q CB 0.794 29.619 28.738 0.144 0.000 1.403 196 Q HN 0.931 nan 8.270 nan 0.000 0.435 197 W N 2.482 123.844 121.300 0.104 0.000 2.264 197 W HA 0.293 4.951 4.660 -0.004 0.000 0.331 197 W C -0.977 175.668 176.519 0.210 0.000 1.364 197 W CA 0.702 58.137 57.345 0.151 0.000 1.253 197 W CB 0.887 30.428 29.460 0.136 0.000 1.215 197 W HN 0.675 nan 8.180 nan 0.000 0.561 198 Q N 4.128 123.905 119.800 -0.039 0.000 2.323 198 Q HA 0.141 4.480 4.340 -0.002 0.000 0.271 198 Q C 0.119 176.281 176.000 0.269 0.000 1.048 198 Q CA -0.427 55.469 55.803 0.154 0.000 0.792 198 Q CB 2.159 30.991 28.738 0.157 0.000 1.280 198 Q HN 0.552 nan 8.270 nan 0.000 0.441 199 S N 0.863 116.780 115.700 0.362 0.000 2.589 199 S HA 0.152 4.620 4.470 -0.002 0.000 0.265 199 S C 1.054 175.848 174.600 0.322 0.000 1.342 199 S CA -0.446 57.972 58.200 0.364 0.000 1.005 199 S CB 0.364 63.713 63.200 0.249 0.000 0.909 199 S HN 0.635 nan 8.310 nan 0.000 0.555 200 F N 1.314 121.167 119.950 -0.161 0.000 2.091 200 F HA -0.203 4.324 4.527 0.001 0.000 0.299 200 F C 1.968 177.853 175.800 0.141 0.000 1.103 200 F CA 2.418 60.375 58.000 -0.071 0.000 1.228 200 F CB -0.471 38.218 39.000 -0.518 0.000 0.984 200 F HN 0.646 nan 8.300 nan 0.000 0.477 201 D N -0.022 120.548 120.400 0.285 0.000 2.104 201 D HA -0.215 4.424 4.640 -0.002 0.000 0.194 201 D C 2.242 178.650 176.300 0.178 0.000 0.994 201 D CA 1.629 55.800 54.000 0.285 0.000 0.830 201 D CB -0.498 40.458 40.800 0.260 0.000 0.959 201 D HN 0.500 nan 8.370 nan 0.000 0.452 202 Q N 0.008 119.904 119.800 0.160 0.000 2.124 202 Q HA -0.093 4.246 4.340 -0.002 0.000 0.202 202 Q C 2.374 178.415 176.000 0.069 0.000 0.977 202 Q CA 0.747 56.630 55.803 0.133 0.000 0.850 202 Q CB 0.150 28.987 28.738 0.164 0.000 0.901 202 Q HN 0.166 nan 8.270 nan 0.000 0.429 203 V N -0.506 119.410 119.914 0.004 0.000 2.307 203 V HA -0.190 3.928 4.120 -0.002 0.000 0.245 203 V C 1.425 177.281 176.094 -0.396 0.000 1.045 203 V CA 1.723 63.890 62.300 -0.222 0.000 1.024 203 V CB -0.298 31.306 31.823 -0.366 0.000 0.651 203 V HN 0.273 nan 8.190 nan 0.000 0.449 204 F N -0.016 119.793 119.950 -0.236 0.000 2.717 204 F HA 0.079 4.606 4.527 -0.001 0.000 0.297 204 F C 2.515 178.349 175.800 0.056 0.000 1.113 204 F CA 0.666 58.529 58.000 -0.229 0.000 1.319 204 F CB -0.227 38.337 39.000 -0.727 0.000 1.097 204 F HN 0.153 nan 8.300 nan 0.000 0.595 205 S N 0.565 116.432 115.700 0.277 0.000 2.368 205 S HA -0.191 4.278 4.470 -0.002 0.000 0.225 205 S C 2.064 176.769 174.600 0.175 0.000 1.030 205 S CA 0.946 59.310 58.200 0.273 0.000 0.999 205 S CB -0.452 62.861 63.200 0.189 0.000 0.844 205 S HN 0.334 nan 8.310 nan 0.000 0.459 206 R N 1.600 122.170 120.500 0.118 0.000 2.081 206 R HA 0.128 4.467 4.340 -0.002 0.000 0.235 206 R C 2.793 179.010 176.300 -0.138 0.000 1.131 206 R CA 1.341 57.492 56.100 0.086 0.000 0.960 206 R CB -0.807 29.609 30.300 0.193 0.000 0.856 206 R HN 0.572 nan 8.270 nan 0.000 0.436 207 A N 0.247 122.882 122.820 -0.307 0.000 1.898 207 A HA -0.208 4.111 4.320 -0.002 0.000 0.216 207 A C 1.991 179.395 177.584 -0.299 0.000 1.181 207 A CA 1.145 52.714 52.037 -0.780 0.000 0.620 207 A CB -0.728 18.012 19.000 -0.433 0.000 0.819 207 A HN 0.450 nan 8.150 nan 0.000 0.442 208 Y N 0.756 121.003 120.300 -0.088 0.000 2.165 208 Y HA -0.284 4.265 4.550 -0.001 0.000 0.286 208 Y C 2.508 178.365 175.900 -0.071 0.000 1.155 208 Y CA 2.355 60.459 58.100 0.007 0.000 1.164 208 Y CB -0.460 38.096 38.460 0.160 0.000 0.978 208 Y HN 0.457 nan 8.280 nan 0.000 0.513 209 Q N -0.258 119.517 119.800 -0.043 0.000 2.096 209 Q HA -0.234 4.105 4.340 -0.002 0.000 0.204 209 Q C 2.531 178.426 176.000 -0.176 0.000 0.982 209 Q CA 1.652 57.390 55.803 -0.108 0.000 0.850 209 Q CB -0.433 28.302 28.738 -0.004 0.000 0.901 209 Q HN 0.622 nan 8.270 nan 0.000 0.422 210 A N 0.838 123.551 122.820 -0.177 0.000 1.858 210 A HA -0.151 4.167 4.320 -0.002 0.000 0.216 210 A C 2.044 179.508 177.584 -0.200 0.000 1.190 210 A CA 1.151 53.103 52.037 -0.141 0.000 0.617 210 A CB -0.690 18.258 19.000 -0.086 0.000 0.827 210 A HN 0.300 nan 8.150 nan 0.000 0.443 211 L N -0.775 120.301 121.223 -0.245 0.000 2.201 211 L HA -0.128 4.211 4.340 -0.002 0.000 0.212 211 L C 2.919 179.604 176.870 -0.308 0.000 1.105 211 L CA 0.752 55.455 54.840 -0.229 0.000 0.775 211 L CB -0.501 41.481 42.059 -0.128 0.000 0.913 211 L HN 0.453 nan 8.230 nan 0.000 0.440 212 A N 0.091 122.637 122.820 -0.457 0.000 2.125 212 A HA -0.174 4.145 4.320 -0.002 0.000 0.219 212 A C 2.423 179.854 177.584 -0.255 0.000 1.156 212 A CA 1.580 53.350 52.037 -0.446 0.000 0.671 212 A CB -0.472 18.165 19.000 -0.606 0.000 0.794 212 A HN 0.516 nan 8.150 nan 0.000 0.459 213 S N -0.804 114.761 115.700 -0.225 0.000 2.561 213 S HA 0.152 4.621 4.470 -0.002 0.000 0.225 213 S C 0.527 175.013 174.600 -0.191 0.000 0.977 213 S CA 0.006 58.101 58.200 -0.175 0.000 0.926 213 S CB -0.333 62.775 63.200 -0.153 0.000 0.769 213 S HN 0.261 nan 8.310 nan 0.000 0.533 214 I N 2.921 123.352 120.570 -0.231 0.000 2.377 214 I HA 0.334 4.503 4.170 -0.002 0.000 0.293 214 I C 0.077 176.105 176.117 -0.148 0.000 0.987 214 I CA -0.710 60.447 61.300 -0.239 0.000 1.185 214 I CB 0.988 38.754 38.000 -0.390 0.000 1.341 214 I HN 0.127 nan 8.210 nan 0.000 0.455 215 N N 6.387 125.026 118.700 -0.102 0.000 3.254 215 N HA 0.064 4.803 4.740 -0.002 0.000 0.308 215 N C -0.771 174.705 175.510 -0.057 0.000 1.281 215 N CA 0.203 53.212 53.050 -0.068 0.000 1.212 215 N CB -0.010 38.446 38.487 -0.052 0.000 1.478 215 N HN 0.327 nan 8.380 nan 0.000 0.548 216 K N 0.935 121.301 120.400 -0.056 0.000 2.469 216 K HA 0.517 4.835 4.320 -0.002 0.000 0.254 216 K C -2.757 173.835 176.600 -0.012 0.000 0.939 216 K CA -1.972 54.285 56.287 -0.051 0.000 0.812 216 K CB 1.530 34.017 32.500 -0.021 0.000 1.301 216 K HN 0.083 nan 8.250 nan 0.000 0.433 217 P HA 0.290 nan 4.420 nan 0.000 0.272 217 P C -0.359 177.048 177.300 0.177 0.000 1.223 217 P CA -0.198 62.965 63.100 0.105 0.000 0.784 217 P CB 0.511 32.311 31.700 0.167 0.000 0.923 218 I N 2.200 122.875 120.570 0.175 0.000 2.404 218 I HA 0.391 4.560 4.170 -0.002 0.000 0.293 218 I C 0.108 176.312 176.117 0.145 0.000 0.992 218 I CA -0.730 60.676 61.300 0.176 0.000 1.149 218 I CB 1.212 39.333 38.000 0.203 0.000 1.315 218 I HN 0.100 nan 8.210 nan 0.000 0.446 219 I N 6.080 126.719 120.570 0.115 0.000 2.377 219 I HA 0.303 4.471 4.170 -0.002 0.000 0.293 219 I C -0.196 175.948 176.117 0.045 0.000 0.987 219 I CA -0.753 60.588 61.300 0.068 0.000 1.185 219 I CB 1.693 39.722 38.000 0.048 0.000 1.341 219 I HN 0.306 nan 8.210 nan 0.000 0.455 220 I N 5.802 126.344 120.570 -0.047 0.000 2.278 220 I HA 0.137 4.306 4.170 -0.002 0.000 0.296 220 I C 1.307 177.438 176.117 0.025 0.000 1.121 220 I CA 0.311 61.525 61.300 -0.144 0.000 1.267 220 I CB 0.350 38.014 38.000 -0.560 0.000 1.447 220 I HN 0.745 nan 8.210 nan 0.000 0.509 221 A N 6.215 129.098 122.820 0.105 0.000 2.021 221 A HA 0.065 4.383 4.320 -0.002 0.000 0.216 221 A C 0.731 178.452 177.584 0.229 0.000 1.163 221 A CA 0.748 52.853 52.037 0.113 0.000 0.676 221 A CB 0.149 19.205 19.000 0.093 0.000 0.818 221 A HN 0.691 nan 8.150 nan 0.000 0.453 222 E N -1.160 119.205 120.200 0.274 0.000 2.291 222 E HA 0.551 4.900 4.350 -0.002 0.000 0.276 222 E C -1.385 175.274 176.600 0.099 0.000 0.896 222 E CA -0.508 56.052 56.400 0.267 0.000 0.774 222 E CB 1.823 31.666 29.700 0.237 0.000 1.227 222 E HN 0.462 nan 8.360 nan 0.000 0.413 223 F N 0.570 120.313 119.950 -0.345 0.000 2.654 223 F HA 0.916 5.441 4.527 -0.004 0.000 0.308 223 F C -1.442 173.718 175.800 -1.067 0.000 1.108 223 F CA -0.831 56.798 58.000 -0.618 0.000 0.957 223 F CB 1.447 40.419 39.000 -0.046 0.000 1.309 223 F HN 0.602 nan 8.300 nan 0.000 0.446 224 A N 1.272 123.308 122.820 -1.307 0.000 2.515 224 A HA 0.743 5.062 4.320 -0.002 0.000 0.292 224 A C -1.757 175.323 177.584 -0.840 0.000 1.065 224 A CA -0.268 50.786 52.037 -1.639 0.000 0.641 224 A CB 1.135 19.456 19.000 -1.131 0.000 1.306 224 A HN 1.375 nan 8.150 nan 0.000 0.441 225 S N -0.712 114.717 115.700 -0.452 0.000 2.548 225 S HA 0.751 5.220 4.470 -0.002 0.000 0.286 225 S C 0.055 174.668 174.600 0.022 0.000 1.098 225 S CA 0.221 58.098 58.200 -0.538 0.000 0.930 225 S CB 1.419 63.843 63.200 -1.293 0.000 1.070 225 S HN 2.262 nan 8.310 nan 0.000 0.480 226 A N 2.538 125.315 122.820 -0.072 0.000 2.346 226 A HA 0.433 4.751 4.320 -0.002 0.000 0.252 226 A C 1.020 178.675 177.584 0.119 0.000 1.089 226 A CA -0.102 51.883 52.037 -0.087 0.000 0.797 226 A CB 0.040 18.968 19.000 -0.121 0.000 1.047 226 A HN 0.935 nan 8.150 nan 0.000 0.494 227 E N -0.251 120.027 120.200 0.129 0.000 2.170 227 E HA 0.027 4.376 4.350 -0.002 0.000 0.191 227 E C 0.121 176.860 176.600 0.232 0.000 0.981 227 E CA 0.579 57.101 56.400 0.204 0.000 0.830 227 E CB 0.022 29.780 29.700 0.098 0.000 0.775 227 E HN 0.512 nan 8.360 nan 0.000 0.470 228 I N 0.471 121.158 120.570 0.194 0.000 2.353 228 I HA 0.235 4.404 4.170 -0.002 0.000 0.293 228 I C 1.265 177.507 176.117 0.209 0.000 0.992 228 I CA 0.227 61.600 61.300 0.122 0.000 1.268 228 I CB 0.890 38.917 38.000 0.046 0.000 1.387 228 I HN 0.222 nan 8.210 nan 0.000 0.478 229 G N 4.056 112.880 108.800 0.041 0.000 2.192 229 G HA2 -0.006 3.953 3.960 -0.002 0.000 0.193 229 G HA3 -0.006 3.953 3.960 -0.002 0.000 0.193 229 G C 0.291 174.898 174.900 -0.488 0.000 0.999 229 G CA -0.133 44.981 45.100 0.024 0.000 0.659 229 G HN 1.237 nan 8.290 nan 0.000 0.503 230 G N -0.666 107.530 108.800 -1.006 0.000 2.341 230 G HA2 0.484 4.443 3.960 -0.002 0.000 0.299 230 G HA3 0.484 4.443 3.960 -0.002 0.000 0.299 230 G C -1.810 172.511 174.900 -0.965 0.000 1.274 230 G CA 0.188 44.270 45.100 -1.697 0.000 0.853 230 G HN 0.843 nan 8.290 nan 0.000 0.493 231 N N 0.303 118.682 118.700 -0.535 0.000 2.527 231 N HA 0.200 4.939 4.740 -0.002 0.000 0.236 231 N C 0.933 176.689 175.510 0.410 0.000 0.999 231 N CA -0.449 52.605 53.050 0.007 0.000 0.935 231 N CB 1.670 40.188 38.487 0.052 0.000 1.132 231 N HN 0.663 nan 8.380 nan 0.000 0.511 232 K N 3.222 123.906 120.400 0.473 0.000 2.097 232 K HA -0.067 4.252 4.320 -0.002 0.000 0.205 232 K C 1.545 178.454 176.600 0.514 0.000 1.050 232 K CA 1.350 57.993 56.287 0.593 0.000 0.938 232 K CB 0.029 32.781 32.500 0.421 0.000 0.718 232 K HN 0.527 nan 8.250 nan 0.000 0.442 233 A N 1.707 124.736 122.820 0.347 0.000 1.883 233 A HA -0.227 4.092 4.320 -0.002 0.000 0.217 233 A C 2.190 179.963 177.584 0.315 0.000 1.186 233 A CA 1.824 54.030 52.037 0.280 0.000 0.624 233 A CB -0.681 18.427 19.000 0.179 0.000 0.822 233 A HN 0.430 nan 8.150 nan 0.000 0.444 234 R N -2.045 118.645 120.500 0.317 0.000 2.096 234 R HA -0.204 4.134 4.340 -0.002 0.000 0.235 234 R C 2.040 178.578 176.300 0.397 0.000 1.127 234 R CA 1.687 57.963 56.100 0.294 0.000 0.968 234 R CB -0.424 30.028 30.300 0.253 0.000 0.861 234 R HN 0.710 nan 8.270 nan 0.000 0.440 235 W N 1.129 122.652 121.300 0.373 0.000 2.338 235 W HA -0.188 4.472 4.660 -0.001 0.000 0.304 235 W C 1.713 178.449 176.519 0.363 0.000 1.212 235 W CA 1.718 59.310 57.345 0.411 0.000 1.264 235 W CB -0.157 29.600 29.460 0.495 0.000 1.142 235 W HN 0.051 nan 8.180 nan 0.000 0.512 236 I N -0.489 120.519 120.570 0.728 0.000 2.202 236 I HA -0.336 3.832 4.170 -0.002 0.000 0.242 236 I C 2.360 178.681 176.117 0.341 0.000 1.091 236 I CA 1.780 63.454 61.300 0.623 0.000 1.368 236 I CB -1.064 37.271 38.000 0.558 0.000 1.058 236 I HN -0.113 nan 8.210 nan 0.000 0.410 237 T N 0.317 115.014 114.554 0.237 0.000 2.684 237 T HA -0.217 4.132 4.350 -0.002 0.000 0.267 237 T C 1.727 176.468 174.700 0.069 0.000 1.036 237 T CA 1.574 63.750 62.100 0.127 0.000 1.148 237 T CB -0.313 68.618 68.868 0.104 0.000 0.863 237 T HN 0.426 nan 8.240 nan 0.000 0.436 238 E N 0.858 121.083 120.200 0.042 0.000 2.150 238 E HA 0.009 4.357 4.350 -0.002 0.000 0.193 238 E C 2.556 179.029 176.600 -0.211 0.000 0.985 238 E CA 0.757 57.129 56.400 -0.047 0.000 0.814 238 E CB -0.185 29.508 29.700 -0.012 0.000 0.752 238 E HN 0.485 nan 8.360 nan 0.000 0.466 239 A N 0.787 123.399 122.820 -0.346 0.000 1.858 239 A HA -0.186 4.133 4.320 -0.002 0.000 0.216 239 A C 1.844 178.948 177.584 -0.800 0.000 1.190 239 A CA 1.226 52.805 52.037 -0.763 0.000 0.617 239 A CB -0.810 17.745 19.000 -0.741 0.000 0.827 239 A HN 0.246 nan 8.150 nan 0.000 0.443 240 Y N 0.601 120.687 120.300 -0.358 0.000 2.242 240 Y HA -0.172 4.376 4.550 -0.002 0.000 0.291 240 Y C 2.534 178.273 175.900 -0.268 0.000 1.137 240 Y CA 1.475 59.395 58.100 -0.300 0.000 1.181 240 Y CB -0.216 38.141 38.460 -0.172 0.000 0.989 240 Y HN 0.313 nan 8.280 nan 0.000 0.527 241 N N -0.479 118.179 118.700 -0.069 0.000 2.069 241 N HA -0.170 4.569 4.740 -0.002 0.000 0.191 241 N C 2.003 177.446 175.510 -0.112 0.000 1.031 241 N CA 1.651 54.662 53.050 -0.066 0.000 0.852 241 N CB -0.652 37.815 38.487 -0.034 0.000 1.018 241 N HN 0.175 nan 8.380 nan 0.000 0.423 242 S N 1.086 116.669 115.700 -0.194 0.000 2.359 242 S HA -0.028 4.440 4.470 -0.002 0.000 0.224 242 S C 2.122 176.641 174.600 -0.135 0.000 1.035 242 S CA 0.717 58.838 58.200 -0.132 0.000 1.018 242 S CB -0.262 62.840 63.200 -0.163 0.000 0.876 242 S HN 0.266 nan 8.310 nan 0.000 0.448 243 I N 1.171 121.450 120.570 -0.486 0.000 2.163 243 I HA -0.256 3.912 4.170 -0.002 0.000 0.243 243 I C 2.645 178.687 176.117 -0.125 0.000 1.085 243 I CA 1.400 62.443 61.300 -0.427 0.000 1.347 243 I CB -0.299 37.306 38.000 -0.658 0.000 1.044 243 I HN 0.199 nan 8.210 nan 0.000 0.408 244 R N -0.322 120.116 120.500 -0.104 0.000 2.115 244 R HA -0.075 4.264 4.340 -0.002 0.000 0.226 244 R C 2.217 178.511 176.300 -0.011 0.000 1.100 244 R CA 1.699 57.778 56.100 -0.034 0.000 0.980 244 R CB -0.383 29.904 30.300 -0.021 0.000 0.875 244 R HN 0.350 nan 8.270 nan 0.000 0.445 245 T N -0.460 114.088 114.554 -0.010 0.000 2.976 245 T HA -0.034 4.315 4.350 -0.002 0.000 0.257 245 T C 1.560 176.257 174.700 -0.003 0.000 1.051 245 T CA 1.409 63.508 62.100 -0.001 0.000 1.141 245 T CB 0.204 69.072 68.868 0.000 0.000 0.881 245 T HN 0.326 nan 8.240 nan 0.000 0.461 246 S N -0.650 115.053 115.700 0.006 0.000 2.893 246 S HA 0.270 4.739 4.470 -0.002 0.000 0.258 246 S C -0.203 174.190 174.600 -0.346 0.000 1.034 246 S CA -0.681 57.456 58.200 -0.105 0.000 1.167 246 S CB -0.215 62.917 63.200 -0.114 0.000 1.137 246 S HN 0.437 nan 8.310 nan 0.000 0.650 247 Y N 3.183 123.318 120.300 -0.275 0.000 2.635 247 Y HA 0.449 4.996 4.550 -0.004 0.000 0.373 247 Y C 1.555 177.365 175.900 -0.149 0.000 1.000 247 Y CA -0.986 56.808 58.100 -0.510 0.000 1.219 247 Y CB 0.152 38.264 38.460 -0.580 0.000 1.294 247 Y HN 0.332 nan 8.280 nan 0.000 0.612 248 N N 1.207 119.949 118.700 0.071 0.000 2.272 248 N HA -0.194 4.544 4.740 -0.002 0.000 0.185 248 N C 1.083 176.686 175.510 0.156 0.000 1.014 248 N CA 1.426 54.538 53.050 0.104 0.000 0.870 248 N CB 0.287 38.822 38.487 0.079 0.000 0.975 248 N HN 0.474 nan 8.380 nan 0.000 0.433 249 K N 0.173 120.739 120.400 0.276 0.000 2.418 249 K HA 0.135 4.454 4.320 -0.002 0.000 0.195 249 K C 0.075 176.815 176.600 0.234 0.000 1.035 249 K CA -0.119 56.306 56.287 0.229 0.000 1.003 249 K CB 0.668 33.279 32.500 0.184 0.000 0.793 249 K HN -0.011 nan 8.250 nan 0.000 0.494 250 V N 2.831 122.899 119.914 0.256 0.000 2.521 250 V HA -0.033 4.086 4.120 -0.002 0.000 0.286 250 V C 1.006 177.162 176.094 0.104 0.000 1.034 250 V CA 0.232 62.629 62.300 0.162 0.000 1.045 250 V CB 0.664 32.530 31.823 0.071 0.000 0.974 250 V HN 0.218 nan 8.190 nan 0.000 0.480 251 I N 2.417 123.055 120.570 0.112 0.000 4.057 251 I HA 0.719 4.887 4.170 -0.002 0.000 0.334 251 I C 0.661 176.850 176.117 0.121 0.000 1.308 251 I CA 0.335 61.707 61.300 0.121 0.000 1.125 251 I CB 0.244 38.341 38.000 0.162 0.000 1.034 251 I HN 0.471 nan 8.210 nan 0.000 0.401 252 A N 1.045 123.923 122.820 0.098 0.000 2.547 252 A HA 0.907 5.225 4.320 -0.002 0.000 0.297 252 A C -1.070 176.545 177.584 0.052 0.000 1.056 252 A CA -0.073 52.034 52.037 0.117 0.000 0.688 252 A CB 1.110 20.225 19.000 0.191 0.000 1.282 252 A HN 0.459 nan 8.150 nan 0.000 0.400 253 A N 1.383 124.266 122.820 0.105 0.000 2.311 253 A HA 0.662 4.981 4.320 -0.002 0.000 0.306 253 A C -0.979 176.858 177.584 0.421 0.000 1.189 253 A CA -0.439 51.654 52.037 0.093 0.000 0.791 253 A CB 0.914 19.912 19.000 -0.004 0.000 1.172 253 A HN 1.408 nan 8.150 nan 0.000 0.481 254 V N 3.945 124.140 119.914 0.470 0.000 2.326 254 V HA 0.233 4.352 4.120 -0.002 0.000 0.281 254 V C -0.068 176.462 176.094 0.726 0.000 1.015 254 V CA -0.807 61.803 62.300 0.517 0.000 0.823 254 V CB 0.878 32.876 31.823 0.292 0.000 1.009 254 V HN 0.929 nan 8.190 nan 0.000 0.436 255 W N 5.091 126.688 121.300 0.494 0.000 2.126 255 W HA 0.351 5.010 4.660 -0.001 0.000 0.346 255 W C -0.869 175.870 176.519 0.367 0.000 1.279 255 W CA -0.405 57.091 57.345 0.252 0.000 1.259 255 W CB 1.074 30.624 29.460 0.149 0.000 1.133 255 W HN 0.519 nan 8.180 nan 0.000 0.592 256 F N 5.729 125.600 119.950 -0.132 0.000 2.293 256 F HA 0.158 4.683 4.527 -0.003 0.000 0.370 256 F C 0.018 176.031 175.800 0.355 0.000 1.090 256 F CA -0.525 57.583 58.000 0.180 0.000 1.133 256 F CB -0.151 38.858 39.000 0.014 0.000 1.360 256 F HN 0.247 nan 8.300 nan 0.000 0.489 257 H N 6.090 125.271 119.070 0.184 0.000 2.818 257 H HA 0.344 4.899 4.556 -0.002 0.000 0.269 257 H C -1.013 174.341 175.328 0.044 0.000 1.277 257 H CA 0.049 56.270 56.048 0.289 0.000 1.290 257 H CB 0.469 30.369 29.762 0.230 0.000 1.479 257 H HN 0.768 nan 8.280 nan 0.000 0.507 258 E N 4.099 124.296 120.200 -0.005 0.000 2.363 258 E HA 0.062 4.411 4.350 -0.002 0.000 0.281 258 E C -1.435 175.247 176.600 0.136 0.000 0.953 258 E CA -0.845 55.566 56.400 0.018 0.000 0.778 258 E CB 1.394 31.162 29.700 0.114 0.000 1.220 258 E HN 0.473 nan 8.360 nan 0.000 0.431 259 N N 3.833 122.549 118.700 0.026 0.000 2.602 259 N HA 0.194 4.933 4.740 -0.002 0.000 0.238 259 N C -0.618 174.913 175.510 0.036 0.000 1.084 259 N CA 0.297 53.345 53.050 -0.004 0.000 0.952 259 N CB 0.671 39.134 38.487 -0.040 0.000 1.244 259 N HN 0.535 nan 8.380 nan 0.000 0.512 260 K N 2.059 122.484 120.400 0.042 0.000 4.260 260 K HA 0.229 4.548 4.320 -0.002 0.000 0.295 260 K C 0.779 177.389 176.600 0.017 0.000 1.029 260 K CA -0.168 56.192 56.287 0.122 0.000 1.752 260 K CB 0.156 32.878 32.500 0.371 0.000 3.226 260 K HN 0.070 nan 8.250 nan 0.000 0.891 261 E N 0.439 120.681 120.200 0.069 0.000 2.085 261 E HA -0.107 4.242 4.350 -0.002 0.000 0.194 261 E C 0.469 176.955 176.600 -0.191 0.000 0.994 261 E CA 1.364 57.782 56.400 0.031 0.000 0.801 261 E CB 0.058 29.926 29.700 0.280 0.000 0.743 261 E HN 0.247 nan 8.360 nan 0.000 0.453 262 T N -1.599 112.609 114.554 -0.576 0.000 2.681 262 T HA 0.156 4.504 4.350 -0.002 0.000 0.296 262 T C -1.790 172.460 174.700 -0.749 0.000 1.157 262 T CA -0.868 60.850 62.100 -0.636 0.000 1.025 262 T CB 1.281 69.717 68.868 -0.720 0.000 1.441 262 T HN -0.173 nan 8.240 nan 0.000 0.504 263 D N 1.041 121.155 120.400 -0.478 0.000 2.470 263 D HA 0.208 4.846 4.640 -0.002 0.000 0.226 263 D C 0.405 176.605 176.300 -0.168 0.000 1.196 263 D CA -0.338 53.509 54.000 -0.254 0.000 0.979 263 D CB -0.142 40.590 40.800 -0.114 0.000 1.059 263 D HN 0.536 nan 8.370 nan 0.000 0.515 264 W N 2.444 123.788 121.300 0.075 0.000 2.699 264 W HA 0.051 4.709 4.660 -0.003 0.000 0.249 264 W C 1.256 177.983 176.519 0.347 0.000 1.280 264 W CA -0.627 56.811 57.345 0.154 0.000 1.345 264 W CB 0.034 29.617 29.460 0.204 0.000 1.128 264 W HN -0.010 nan 8.180 nan 0.000 0.642 265 R N 1.623 122.337 120.500 0.357 0.000 2.697 265 R HA -0.035 4.304 4.340 -0.002 0.000 0.265 265 R C 1.602 178.129 176.300 0.380 0.000 1.009 265 R CA 0.218 56.473 56.100 0.257 0.000 1.099 265 R CB 0.320 30.548 30.300 -0.120 0.000 0.965 265 R HN 0.267 nan 8.270 nan 0.000 0.428 266 I N -0.077 120.681 120.570 0.314 0.000 2.567 266 I HA -0.197 3.971 4.170 -0.002 0.000 0.257 266 I C 0.781 176.859 176.117 -0.065 0.000 1.184 266 I CA 1.258 62.404 61.300 -0.257 0.000 1.451 266 I CB -0.254 37.182 38.000 -0.940 0.000 1.089 266 I HN 0.511 nan 8.210 nan 0.000 0.441 267 N N 1.265 120.010 118.700 0.074 0.000 2.458 267 N HA 0.036 4.775 4.740 -0.002 0.000 0.274 267 N C 1.017 176.563 175.510 0.060 0.000 1.242 267 N CA 0.341 53.420 53.050 0.048 0.000 0.904 267 N CB -0.069 38.443 38.487 0.041 0.000 1.206 267 N HN 0.464 nan 8.380 nan 0.000 0.510 268 S N -0.686 115.060 115.700 0.078 0.000 2.447 268 S HA -0.040 4.429 4.470 -0.002 0.000 0.233 268 S C 0.800 175.430 174.600 0.050 0.000 1.006 268 S CA 0.485 58.722 58.200 0.061 0.000 0.957 268 S CB -0.415 62.835 63.200 0.083 0.000 0.773 268 S HN 0.570 nan 8.310 nan 0.000 0.507 269 S N -0.649 115.085 115.700 0.057 0.000 2.570 269 S HA 0.595 5.064 4.470 -0.002 0.000 0.270 269 S C -2.946 171.677 174.600 0.039 0.000 1.149 269 S CA -1.331 56.897 58.200 0.046 0.000 0.837 269 S CB 1.446 64.681 63.200 0.059 0.000 1.124 269 S HN -0.060 nan 8.310 nan 0.000 0.465 270 P HA 0.066 nan 4.420 nan 0.000 0.217 270 P C 1.682 178.999 177.300 0.029 0.000 1.150 270 P CA 1.775 64.887 63.100 0.020 0.000 0.832 270 P CB -0.423 31.285 31.700 0.013 0.000 0.787 271 G N 0.262 109.089 108.800 0.044 0.000 2.421 271 G HA2 -0.230 3.728 3.960 -0.002 0.000 0.216 271 G HA3 -0.230 3.728 3.960 -0.002 0.000 0.216 271 G C 1.692 176.641 174.900 0.081 0.000 1.171 271 G CA 0.971 46.106 45.100 0.058 0.000 0.775 271 G HN 0.330 nan 8.290 nan 0.000 0.543 272 A N 0.369 123.248 122.820 0.098 0.000 1.902 272 A HA 0.055 4.374 4.320 -0.002 0.000 0.217 272 A C 2.357 179.991 177.584 0.085 0.000 1.181 272 A CA 1.710 53.825 52.037 0.129 0.000 0.623 272 A CB -0.461 18.627 19.000 0.147 0.000 0.818 272 A HN 0.430 nan 8.150 nan 0.000 0.443 273 L N -0.185 121.061 121.223 0.039 0.000 2.017 273 L HA -0.054 4.285 4.340 -0.002 0.000 0.208 273 L C 2.688 179.567 176.870 0.016 0.000 1.073 273 L CA 2.218 57.058 54.840 0.000 0.000 0.745 273 L CB -0.916 41.126 42.059 -0.028 0.000 0.894 273 L HN 0.346 nan 8.230 nan 0.000 0.432 274 A N -0.466 122.363 122.820 0.016 0.000 1.908 274 A HA -0.151 4.168 4.320 -0.002 0.000 0.218 274 A C 2.452 180.040 177.584 0.007 0.000 1.181 274 A CA 2.034 54.074 52.037 0.004 0.000 0.627 274 A CB -1.223 17.782 19.000 0.009 0.000 0.818 274 A HN 0.587 nan 8.150 nan 0.000 0.445 275 A N -1.843 121.004 122.820 0.044 0.000 1.902 275 A HA -0.095 4.224 4.320 -0.002 0.000 0.217 275 A C 2.156 179.740 177.584 0.001 0.000 1.181 275 A CA 1.645 53.712 52.037 0.050 0.000 0.623 275 A CB -0.767 18.307 19.000 0.123 0.000 0.818 275 A HN 0.667 nan 8.150 nan 0.000 0.443 276 Y N 0.434 120.673 120.300 -0.102 0.000 2.163 276 Y HA -0.186 4.364 4.550 0.000 0.000 0.288 276 Y C 2.575 178.330 175.900 -0.242 0.000 1.136 276 Y CA 2.026 60.002 58.100 -0.206 0.000 1.147 276 Y CB -0.246 38.032 38.460 -0.304 0.000 0.987 276 Y HN 0.256 nan 8.280 nan 0.000 0.509 277 R N -0.063 120.388 120.500 -0.082 0.000 2.091 277 R HA -0.231 4.108 4.340 -0.002 0.000 0.238 277 R C 2.285 178.466 176.300 -0.199 0.000 1.136 277 R CA 1.923 57.939 56.100 -0.139 0.000 0.959 277 R CB -0.386 29.862 30.300 -0.087 0.000 0.856 277 R HN 0.471 nan 8.270 nan 0.000 0.437 278 E N 0.282 120.382 120.200 -0.167 0.000 2.152 278 E HA -0.109 4.240 4.350 -0.002 0.000 0.192 278 E C 1.851 178.315 176.600 -0.227 0.000 0.983 278 E CA 0.858 57.165 56.400 -0.154 0.000 0.818 278 E CB 0.054 29.700 29.700 -0.090 0.000 0.758 278 E HN 0.377 nan 8.360 nan 0.000 0.467 279 A N 1.479 124.096 122.820 -0.339 0.000 1.929 279 A HA -0.103 4.216 4.320 -0.002 0.000 0.216 279 A C 2.202 179.378 177.584 -0.679 0.000 1.176 279 A CA 1.252 53.020 52.037 -0.449 0.000 0.628 279 A CB -0.724 17.986 19.000 -0.482 0.000 0.816 279 A HN 0.519 nan 8.150 nan 0.000 0.444 280 I N -3.388 116.690 120.570 -0.819 0.000 2.617 280 I HA 0.334 4.503 4.170 -0.002 0.000 0.256 280 I C 1.315 177.223 176.117 -0.348 0.000 1.167 280 I CA 0.536 61.388 61.300 -0.747 0.000 1.469 280 I CB -1.062 36.533 38.000 -0.676 0.000 1.098 280 I HN 0.463 nan 8.210 nan 0.000 0.436 281 G N 1.482 110.120 108.800 -0.270 0.000 2.645 281 G HA2 0.058 4.016 3.960 -0.002 0.000 0.239 281 G HA3 0.058 4.016 3.960 -0.002 0.000 0.239 281 G C 0.247 175.079 174.900 -0.112 0.000 1.331 281 G CA 0.349 45.355 45.100 -0.156 0.000 0.890 281 G HN 1.859 nan 8.290 nan 0.000 0.572 282 A N 0.000 122.775 122.820 -0.075 0.000 2.254 282 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 282 A CA 0.000 52.006 52.037 -0.051 0.000 0.836 282 A CB 0.000 18.977 19.000 -0.039 0.000 0.831 282 A HN 0.000 nan 8.150 nan 0.000 0.486