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 1pi4_1_A DATA FIRST_RESID 4 DATA SEQUENCE APQQINDIVH RTITPLIEQQ KIPGMAVAVI YQGKPYYFTW GYADIAKKQP DATA SEQUENCE VTQQTLFELG SVSKTFTGVL GGDAIARGEI KLSDPTTKYW PELTAKQWNG DATA SEQUENCE ITLLHLATYT AGGLPLQVPD EVKSSSDLLR FYQNWQPAWA PGTQRLYANS DATA SEQUENCE SIGLFGALAV KPSGLSFEQA MQTRVFQPLK LNHTWINVPP AEEKNYAWGY DATA SEQUENCE REGKAVHVSP GALDAEAYGV KSTIEDMARW VQSNLKPLDI NEKTLQQGIQ DATA SEQUENCE LAQSRYWQTG DMYQGLGWEM LDWPVNPDSI INGSDAKIAL AARPVKAITP DATA SEQUENCE PTPAVRASWV HKTGATGGFG SYVAFIPEKE LGIVMLANKN YPNPARVDAA DATA SEQUENCE WQILNALQ 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.496 177.584 -0.146 0.000 1.274 4 A CA 0.000 52.001 52.037 -0.059 0.000 0.836 4 A CB 0.000 18.967 19.000 -0.054 0.000 0.831 5 P HA 0.274 nan 4.420 nan 0.000 0.268 5 P C 0.677 177.867 177.300 -0.184 0.000 1.204 5 P CA -0.051 62.895 63.100 -0.257 0.000 0.768 5 P CB 0.701 32.151 31.700 -0.417 0.000 0.842 6 Q N 1.838 121.575 119.800 -0.105 0.000 2.170 6 Q HA -0.269 4.058 4.340 -0.021 0.000 0.203 6 Q C 1.902 177.862 176.000 -0.067 0.000 0.976 6 Q CA 1.417 57.187 55.803 -0.055 0.000 0.858 6 Q CB 0.007 28.726 28.738 -0.032 0.000 0.907 6 Q HN 0.534 nan 8.270 nan 0.000 0.433 7 Q N 0.051 119.781 119.800 -0.116 0.000 2.124 7 Q HA -0.175 4.152 4.340 -0.021 0.000 0.202 7 Q C 1.870 177.787 176.000 -0.140 0.000 0.977 7 Q CA 1.371 57.106 55.803 -0.114 0.000 0.850 7 Q CB -0.029 28.629 28.738 -0.134 0.000 0.901 7 Q HN 0.516 nan 8.270 nan 0.000 0.429 8 I N 0.642 121.080 120.570 -0.219 0.000 2.286 8 I HA -0.222 3.935 4.170 -0.021 0.000 0.245 8 I C 2.248 178.308 176.117 -0.095 0.000 1.104 8 I CA 1.119 62.299 61.300 -0.200 0.000 1.397 8 I CB -0.414 37.391 38.000 -0.324 0.000 1.072 8 I HN 0.319 nan 8.210 nan 0.000 0.417 9 N N 1.265 119.984 118.700 0.031 0.000 2.036 9 N HA -0.248 4.479 4.740 -0.021 0.000 0.195 9 N C 1.495 177.083 175.510 0.131 0.000 1.037 9 N CA 2.048 55.215 53.050 0.196 0.000 0.855 9 N CB -0.010 38.615 38.487 0.230 0.000 1.033 9 N HN 0.181 nan 8.380 nan 0.000 0.423 10 D N -0.127 120.309 120.400 0.060 0.000 2.097 10 D HA -0.124 4.504 4.640 -0.021 0.000 0.197 10 D C 1.886 178.202 176.300 0.028 0.000 0.984 10 D CA 0.690 54.726 54.000 0.059 0.000 0.826 10 D CB -0.401 40.415 40.800 0.026 0.000 0.973 10 D HN 0.354 nan 8.370 nan 0.000 0.460 11 I N 0.405 120.959 120.570 -0.028 0.000 2.394 11 I HA -0.185 3.972 4.170 -0.021 0.000 0.251 11 I C 2.070 178.144 176.117 -0.070 0.000 1.136 11 I CA 0.788 62.069 61.300 -0.032 0.000 1.425 11 I CB 0.025 38.004 38.000 -0.036 0.000 1.079 11 I HN -0.194 nan 8.210 nan 0.000 0.425 12 V N 0.523 120.323 119.914 -0.191 0.000 2.270 12 V HA -0.289 3.818 4.120 -0.021 0.000 0.245 12 V C 2.539 178.512 176.094 -0.203 0.000 1.043 12 V CA 2.057 64.161 62.300 -0.326 0.000 1.014 12 V CB -0.997 30.287 31.823 -0.899 0.000 0.645 12 V HN 0.460 nan 8.190 nan 0.000 0.447 13 H N 0.333 119.379 119.070 -0.039 0.000 2.387 13 H HA -0.055 4.488 4.556 -0.021 0.000 0.299 13 H C 2.522 177.885 175.328 0.059 0.000 1.090 13 H CA 1.540 57.668 56.048 0.134 0.000 1.332 13 H CB -0.009 29.849 29.762 0.160 0.000 1.386 13 H HN 0.369 nan 8.280 nan 0.000 0.516 14 R N -0.285 120.292 120.500 0.129 0.000 2.189 14 R HA -0.037 4.290 4.340 -0.021 0.000 0.218 14 R C 1.981 178.298 176.300 0.028 0.000 1.074 14 R CA 1.242 57.386 56.100 0.073 0.000 0.991 14 R CB 0.158 30.492 30.300 0.056 0.000 0.883 14 R HN 0.190 nan 8.270 nan 0.000 0.457 15 T N 0.507 115.061 114.554 -0.000 0.000 2.953 15 T HA 0.102 4.440 4.350 -0.021 0.000 0.247 15 T C 1.702 176.351 174.700 -0.085 0.000 1.029 15 T CA 0.409 62.497 62.100 -0.019 0.000 1.144 15 T CB 0.201 69.069 68.868 -0.001 0.000 0.870 15 T HN -0.005 nan 8.240 nan 0.000 0.446 16 I N 1.941 122.411 120.570 -0.167 0.000 2.406 16 I HA -0.053 4.104 4.170 -0.021 0.000 0.249 16 I C 2.539 178.396 176.117 -0.434 0.000 1.122 16 I CA 1.239 62.312 61.300 -0.379 0.000 1.431 16 I CB -1.699 35.877 38.000 -0.708 0.000 1.087 16 I HN 0.234 nan 8.210 nan 0.000 0.424 17 T N 2.176 116.576 114.554 -0.258 0.000 2.684 17 T HA -0.085 4.252 4.350 -0.021 0.000 0.267 17 T C -0.266 174.351 174.700 -0.138 0.000 1.036 17 T CA 1.650 63.644 62.100 -0.177 0.000 1.148 17 T CB -1.199 67.695 68.868 0.043 0.000 0.863 17 T HN 0.227 nan 8.240 nan 0.000 0.436 18 P HA 0.033 nan 4.420 nan 0.000 0.219 18 P C 1.590 178.829 177.300 -0.101 0.000 1.150 18 P CA 0.415 63.474 63.100 -0.068 0.000 0.814 18 P CB -0.121 31.558 31.700 -0.035 0.000 0.787 19 L N -0.539 120.598 121.223 -0.144 0.000 2.017 19 L HA -0.135 4.192 4.340 -0.021 0.000 0.208 19 L C 2.133 178.860 176.870 -0.238 0.000 1.073 19 L CA 1.829 56.564 54.840 -0.174 0.000 0.745 19 L CB -1.163 40.778 42.059 -0.197 0.000 0.894 19 L HN -0.137 nan 8.230 nan 0.000 0.432 20 I N -0.421 119.977 120.570 -0.286 0.000 2.226 20 I HA -0.301 3.856 4.170 -0.021 0.000 0.245 20 I C 2.545 178.568 176.117 -0.157 0.000 1.100 20 I CA 1.726 62.868 61.300 -0.263 0.000 1.374 20 I CB -0.326 37.491 38.000 -0.304 0.000 1.057 20 I HN 0.479 nan 8.210 nan 0.000 0.413 21 E N 0.808 120.937 120.200 -0.118 0.000 2.047 21 E HA -0.303 4.035 4.350 -0.021 0.000 0.191 21 E C 2.252 178.816 176.600 -0.061 0.000 0.987 21 E CA 1.288 57.648 56.400 -0.067 0.000 0.799 21 E CB -0.113 29.561 29.700 -0.044 0.000 0.752 21 E HN 0.436 nan 8.360 nan 0.000 0.449 22 Q N -0.444 119.316 119.800 -0.067 0.000 2.084 22 Q HA -0.192 4.135 4.340 -0.021 0.000 0.202 22 Q C 1.742 177.715 176.000 -0.045 0.000 0.978 22 Q CA 1.402 57.178 55.803 -0.046 0.000 0.844 22 Q CB 0.155 28.870 28.738 -0.039 0.000 0.898 22 Q HN 0.300 nan 8.270 nan 0.000 0.426 23 Q N 0.151 119.899 119.800 -0.086 0.000 2.360 23 Q HA 0.065 4.392 4.340 -0.021 0.000 0.202 23 Q C -0.328 175.633 176.000 -0.065 0.000 0.915 23 Q CA 0.204 55.962 55.803 -0.075 0.000 0.943 23 Q CB 0.538 29.166 28.738 -0.183 0.000 1.064 23 Q HN 0.331 nan 8.270 nan 0.000 0.511 24 K N 0.900 121.258 120.400 -0.070 0.000 3.257 24 K HA -0.178 4.130 4.320 -0.021 0.000 0.270 24 K C -0.528 176.042 176.600 -0.051 0.000 0.984 24 K CA 0.237 56.495 56.287 -0.049 0.000 0.739 24 K CB -1.912 30.573 32.500 -0.026 0.000 1.351 24 K HN 0.271 nan 8.250 nan 0.000 0.463 25 I N 0.805 121.322 120.570 -0.089 0.000 2.416 25 I HA 0.026 4.184 4.170 -0.021 0.000 0.288 25 I C -0.948 175.168 176.117 -0.001 0.000 1.051 25 I CA -2.102 59.161 61.300 -0.060 0.000 1.375 25 I CB 0.889 38.791 38.000 -0.165 0.000 1.407 25 I HN 0.020 nan 8.210 nan 0.000 0.516 26 P HA 0.028 nan 4.420 nan 0.000 0.218 26 P C 0.307 177.704 177.300 0.163 0.000 1.152 26 P CA 0.447 63.563 63.100 0.027 0.000 0.826 26 P CB 0.335 31.941 31.700 -0.158 0.000 0.790 27 G N -1.199 107.737 108.800 0.226 0.000 2.733 27 G HA2 0.671 4.619 3.960 -0.021 0.000 0.297 27 G HA3 0.671 4.619 3.960 -0.021 0.000 0.297 27 G C -1.942 173.211 174.900 0.420 0.000 1.422 27 G CA -0.358 44.938 45.100 0.327 0.000 0.942 27 G HN 0.037 nan 8.290 nan 0.000 0.510 28 M N 1.199 121.080 119.600 0.469 0.000 2.465 28 M HA 0.745 5.212 4.480 -0.021 0.000 0.284 28 M C -1.415 175.202 176.300 0.529 0.000 1.212 28 M CA -0.566 54.982 55.300 0.412 0.000 0.910 28 M CB 2.309 35.030 32.600 0.201 0.000 1.725 28 M HN 1.058 nan 8.290 nan 0.000 0.477 29 A N 3.115 126.104 122.820 0.282 0.000 2.386 29 A HA 0.884 5.192 4.320 -0.021 0.000 0.311 29 A C -1.746 176.027 177.584 0.316 0.000 1.068 29 A CA -0.628 51.604 52.037 0.325 0.000 0.743 29 A CB 1.800 20.937 19.000 0.228 0.000 1.258 29 A HN 0.636 nan 8.150 nan 0.000 0.429 30 V N 0.769 120.966 119.914 0.470 0.000 2.789 30 V HA 0.802 4.909 4.120 -0.021 0.000 0.311 30 V C 0.060 176.437 176.094 0.472 0.000 1.073 30 V CA -0.220 62.343 62.300 0.439 0.000 0.921 30 V CB 1.885 34.006 31.823 0.497 0.000 1.009 30 V HN 1.441 nan 8.190 nan 0.000 0.426 31 A N 3.765 126.802 122.820 0.362 0.000 2.355 31 A HA 0.893 5.200 4.320 -0.021 0.000 0.317 31 A C -1.142 176.575 177.584 0.221 0.000 1.094 31 A CA -0.565 51.645 52.037 0.288 0.000 0.764 31 A CB 1.812 20.968 19.000 0.260 0.000 1.230 31 A HN 0.658 nan 8.150 nan 0.000 0.448 32 V N 3.220 123.268 119.914 0.223 0.000 2.459 32 V HA 0.384 4.492 4.120 -0.021 0.000 0.295 32 V C -0.817 175.375 176.094 0.163 0.000 1.029 32 V CA -0.282 62.139 62.300 0.203 0.000 0.874 32 V CB 1.398 33.374 31.823 0.254 0.000 0.985 32 V HN 0.720 nan 8.190 nan 0.000 0.438 33 I N 5.746 126.377 120.570 0.102 0.000 2.312 33 I HA 0.384 4.542 4.170 -0.021 0.000 0.290 33 I C -0.714 175.494 176.117 0.151 0.000 1.008 33 I CA -0.206 61.127 61.300 0.056 0.000 1.226 33 I CB 0.866 38.839 38.000 -0.045 0.000 1.371 33 I HN 0.598 nan 8.210 nan 0.000 0.468 34 Y N 5.284 125.638 120.300 0.089 0.000 2.346 34 Y HA 0.349 4.886 4.550 -0.021 0.000 0.332 34 Y C 0.087 176.032 175.900 0.074 0.000 0.985 34 Y CA -0.789 57.368 58.100 0.095 0.000 1.112 34 Y CB 1.181 39.738 38.460 0.162 0.000 1.170 34 Y HN 0.660 nan 8.280 nan 0.000 0.447 35 Q N 4.598 124.193 119.800 -0.342 0.000 2.423 35 Q HA -0.247 4.081 4.340 -0.021 0.000 0.332 35 Q C 0.986 176.939 176.000 -0.079 0.000 1.355 35 Q CA 1.234 56.892 55.803 -0.242 0.000 0.947 35 Q CB -1.519 27.055 28.738 -0.273 0.000 1.189 35 Q HN 1.344 nan 8.270 nan 0.000 0.418 36 G N -0.385 108.365 108.800 -0.084 0.000 2.153 36 G HA2 -0.333 3.614 3.960 -0.021 0.000 0.252 36 G HA3 -0.333 3.614 3.960 -0.021 0.000 0.252 36 G C -0.139 174.719 174.900 -0.070 0.000 0.994 36 G CA 0.709 45.763 45.100 -0.076 0.000 0.698 36 G HN 0.332 nan 8.290 nan 0.000 0.521 37 K N 0.277 120.643 120.400 -0.057 0.000 2.498 37 K HA 0.523 4.830 4.320 -0.021 0.000 0.254 37 K C -2.942 173.437 176.600 -0.369 0.000 0.933 37 K CA -1.936 54.236 56.287 -0.193 0.000 0.806 37 K CB 3.607 35.994 32.500 -0.187 0.000 1.301 37 K HN 0.027 nan 8.250 nan 0.000 0.432 38 P HA 0.299 nan 4.420 nan 0.000 0.290 38 P C -1.527 175.077 177.300 -1.160 0.000 1.275 38 P CA -0.523 62.180 63.100 -0.662 0.000 0.841 38 P CB 0.789 32.168 31.700 -0.534 0.000 1.042 39 Y N 0.993 120.970 120.300 -0.538 0.000 2.361 39 Y HA 0.440 4.977 4.550 -0.021 0.000 0.337 39 Y C -0.049 175.467 175.900 -0.639 0.000 0.965 39 Y CA -0.435 57.366 58.100 -0.499 0.000 1.091 39 Y CB 1.792 40.172 38.460 -0.133 0.000 1.182 39 Y HN 0.291 nan 8.280 nan 0.000 0.450 40 Y N 2.524 122.633 120.300 -0.319 0.000 2.446 40 Y HA 0.730 5.268 4.550 -0.021 0.000 0.338 40 Y C -0.952 174.454 175.900 -0.823 0.000 1.055 40 Y CA -1.239 56.666 58.100 -0.326 0.000 1.101 40 Y CB 1.658 40.012 38.460 -0.176 0.000 1.221 40 Y HN 0.393 nan 8.280 nan 0.000 0.460 41 F N 0.077 120.081 119.950 0.090 0.000 2.596 41 F HA 0.604 5.118 4.527 -0.022 0.000 0.311 41 F C -0.354 175.233 175.800 -0.355 0.000 1.116 41 F CA -0.907 56.932 58.000 -0.268 0.000 0.957 41 F CB 2.498 41.246 39.000 -0.419 0.000 1.250 41 F HN 0.405 nan 8.300 nan 0.000 0.444 42 T N -1.451 112.832 114.554 -0.452 0.000 2.903 42 T HA 0.684 5.022 4.350 -0.021 0.000 0.299 42 T C -1.709 172.773 174.700 -0.364 0.000 1.093 42 T CA -0.724 61.270 62.100 -0.177 0.000 1.002 42 T CB 1.964 70.844 68.868 0.021 0.000 1.127 42 T HN 0.611 nan 8.240 nan 0.000 0.488 43 W N 0.367 121.750 121.300 0.138 0.000 3.127 43 W HA 0.504 5.151 4.660 -0.022 0.000 0.330 43 W C 0.777 177.324 176.519 0.046 0.000 1.187 43 W CA -0.172 57.230 57.345 0.094 0.000 1.198 43 W CB 1.699 31.223 29.460 0.106 0.000 1.408 43 W HN 1.411 nan 8.180 nan 0.000 0.529 44 G N 1.441 110.349 108.800 0.180 0.000 2.539 44 G HA2 -0.305 3.642 3.960 -0.021 0.000 0.256 44 G HA3 -0.305 3.642 3.960 -0.021 0.000 0.256 44 G C -1.738 172.995 174.900 -0.278 0.000 1.233 44 G CA -0.166 44.955 45.100 0.034 0.000 0.936 44 G HN 0.497 nan 8.290 nan 0.000 0.571 45 Y N 0.240 120.629 120.300 0.149 0.000 2.376 45 Y HA 0.616 5.155 4.550 -0.019 0.000 0.340 45 Y C 1.303 177.303 175.900 0.166 0.000 0.965 45 Y CA 0.158 58.335 58.100 0.128 0.000 1.078 45 Y CB 1.975 40.471 38.460 0.060 0.000 1.193 45 Y HN 0.849 nan 8.280 nan 0.000 0.452 46 A N 1.154 124.126 122.820 0.255 0.000 1.970 46 A HA -0.021 4.286 4.320 -0.021 0.000 0.216 46 A C 0.229 178.034 177.584 0.368 0.000 1.170 46 A CA 1.444 53.614 52.037 0.221 0.000 0.645 46 A CB 0.056 19.122 19.000 0.109 0.000 0.816 46 A HN 0.636 nan 8.150 nan 0.000 0.447 47 D N -1.159 119.484 120.400 0.405 0.000 2.479 47 D HA 0.383 5.011 4.640 -0.021 0.000 0.246 47 D C 0.599 177.077 176.300 0.297 0.000 1.336 47 D CA -0.461 53.804 54.000 0.442 0.000 0.967 47 D CB 0.629 41.678 40.800 0.416 0.000 1.275 47 D HN 0.129 nan 8.370 nan 0.000 0.577 48 I N 2.188 122.871 120.570 0.188 0.000 2.142 48 I HA -0.229 3.929 4.170 -0.021 0.000 0.240 48 I C 2.447 178.496 176.117 -0.113 0.000 1.078 48 I CA 1.324 62.558 61.300 -0.110 0.000 1.343 48 I CB -0.096 37.734 38.000 -0.282 0.000 1.046 48 I HN 0.450 nan 8.210 nan 0.000 0.405 49 A N 0.729 123.525 122.820 -0.039 0.000 1.908 49 A HA -0.201 4.106 4.320 -0.021 0.000 0.218 49 A C 2.160 179.728 177.584 -0.027 0.000 1.181 49 A CA 1.615 53.615 52.037 -0.061 0.000 0.627 49 A CB -0.399 18.551 19.000 -0.083 0.000 0.818 49 A HN 0.364 nan 8.150 nan 0.000 0.445 50 K N -0.731 119.689 120.400 0.033 0.000 2.417 50 K HA 0.118 4.426 4.320 -0.021 0.000 0.196 50 K C -0.407 176.252 176.600 0.099 0.000 1.023 50 K CA 0.122 56.449 56.287 0.066 0.000 1.122 50 K CB 0.130 32.693 32.500 0.105 0.000 0.850 50 K HN 0.438 nan 8.250 nan 0.000 0.521 51 K N 1.453 121.907 120.400 0.089 0.000 3.035 51 K HA -0.175 4.133 4.320 -0.021 0.000 0.262 51 K C -0.715 176.115 176.600 0.383 0.000 1.024 51 K CA 0.573 56.974 56.287 0.190 0.000 0.748 51 K CB -0.993 31.575 32.500 0.114 0.000 1.247 51 K HN 0.202 nan 8.250 nan 0.000 0.482 52 Q N 0.517 120.529 119.800 0.354 0.000 2.274 52 Q HA 0.250 4.577 4.340 -0.021 0.000 0.256 52 Q C -2.125 173.996 176.000 0.203 0.000 0.927 52 Q CA -1.892 54.055 55.803 0.239 0.000 0.939 52 Q CB 1.154 30.008 28.738 0.195 0.000 1.201 52 Q HN 0.129 nan 8.270 nan 0.000 0.426 53 P HA 0.130 nan 4.420 nan 0.000 0.276 53 P C -0.206 177.076 177.300 -0.029 0.000 1.244 53 P CA -0.436 62.561 63.100 -0.170 0.000 0.801 53 P CB 0.986 32.586 31.700 -0.167 0.000 1.006 54 V N 2.219 122.129 119.914 -0.006 0.000 2.572 54 V HA 0.235 4.343 4.120 -0.021 0.000 0.291 54 V C 1.237 177.379 176.094 0.080 0.000 1.039 54 V CA 0.710 63.081 62.300 0.118 0.000 1.055 54 V CB 0.332 32.326 31.823 0.285 0.000 0.969 54 V HN 0.878 nan 8.190 nan 0.000 0.482 55 T N 1.400 116.007 114.554 0.087 0.000 2.831 55 T HA 0.360 4.697 4.350 -0.021 0.000 0.287 55 T C 0.453 175.177 174.700 0.040 0.000 1.070 55 T CA -0.746 61.373 62.100 0.032 0.000 1.010 55 T CB 1.692 70.557 68.868 -0.005 0.000 1.264 55 T HN 0.456 nan 8.240 nan 0.000 0.532 56 Q N -0.376 119.392 119.800 -0.053 0.000 2.437 56 Q HA -0.035 4.292 4.340 -0.021 0.000 0.210 56 Q C 1.266 177.194 176.000 -0.120 0.000 0.972 56 Q CA 1.047 56.764 55.803 -0.144 0.000 0.903 56 Q CB -0.118 28.422 28.738 -0.329 0.000 0.967 56 Q HN 0.569 nan 8.270 nan 0.000 0.486 57 Q N -0.690 119.065 119.800 -0.075 0.000 2.282 57 Q HA 0.098 4.426 4.340 -0.021 0.000 0.206 57 Q C -0.145 175.855 176.000 0.000 0.000 0.878 57 Q CA 0.232 55.983 55.803 -0.087 0.000 0.944 57 Q CB 0.987 29.654 28.738 -0.118 0.000 1.100 57 Q HN 0.056 nan 8.270 nan 0.000 0.509 58 T N 1.197 115.786 114.554 0.059 0.000 2.888 58 T HA 0.229 4.566 4.350 -0.021 0.000 0.301 58 T C -0.032 174.723 174.700 0.092 0.000 1.001 58 T CA 0.001 62.129 62.100 0.046 0.000 1.147 58 T CB 0.328 69.203 68.868 0.012 0.000 0.931 58 T HN 0.139 nan 8.240 nan 0.000 0.541 59 L N 3.824 125.066 121.223 0.031 0.000 2.292 59 L HA 0.525 4.852 4.340 -0.021 0.000 0.284 59 L C -0.544 176.333 176.870 0.012 0.000 1.065 59 L CA -0.543 54.340 54.840 0.072 0.000 0.806 59 L CB 0.504 42.551 42.059 -0.019 0.000 1.175 59 L HN 0.543 nan 8.230 nan 0.000 0.431 60 F N 0.566 120.572 119.950 0.093 0.000 2.522 60 F HA 0.354 4.869 4.527 -0.019 0.000 0.324 60 F C 0.389 175.998 175.800 -0.318 0.000 1.077 60 F CA -0.840 57.180 58.000 0.035 0.000 0.944 60 F CB 1.551 40.698 39.000 0.245 0.000 1.175 60 F HN 0.391 nan 8.300 nan 0.000 0.468 61 E N 2.894 122.615 120.200 -0.800 0.000 2.290 61 E HA 0.149 4.486 4.350 -0.021 0.000 0.277 61 E C 0.482 177.016 176.600 -0.110 0.000 1.035 61 E CA -0.035 56.063 56.400 -0.503 0.000 0.873 61 E CB 0.836 30.111 29.700 -0.707 0.000 1.029 61 E HN 0.620 nan 8.360 nan 0.000 0.419 62 L N 2.886 124.117 121.223 0.013 0.000 2.418 62 L HA 0.061 4.388 4.340 -0.021 0.000 0.218 62 L C 1.412 178.380 176.870 0.163 0.000 1.125 62 L CA 0.464 55.376 54.840 0.120 0.000 0.835 62 L CB -0.858 41.273 42.059 0.119 0.000 0.953 62 L HN 0.899 nan 8.230 nan 0.000 0.454 63 G N 1.120 110.017 108.800 0.163 0.000 2.582 63 G HA2 -0.418 3.529 3.960 -0.021 0.000 0.288 63 G HA3 -0.418 3.529 3.960 -0.021 0.000 0.288 63 G C 0.900 175.946 174.900 0.243 0.000 1.247 63 G CA 0.613 45.844 45.100 0.218 0.000 0.972 63 G HN 0.389 nan 8.290 nan 0.000 0.557 64 S N -0.461 115.383 115.700 0.240 0.000 2.537 64 S HA 0.053 4.510 4.470 -0.021 0.000 0.240 64 S C 2.153 176.878 174.600 0.209 0.000 0.981 64 S CA 1.647 60.002 58.200 0.257 0.000 0.948 64 S CB 0.072 63.459 63.200 0.312 0.000 0.759 64 S HN 1.173 nan 8.310 nan 0.000 0.531 65 V N 2.125 122.149 119.914 0.183 0.000 2.720 65 V HA -0.151 3.957 4.120 -0.021 0.000 0.256 65 V C 2.477 178.681 176.094 0.184 0.000 1.082 65 V CA 1.748 64.134 62.300 0.144 0.000 1.101 65 V CB -1.123 30.806 31.823 0.176 0.000 0.693 65 V HN 0.556 nan 8.190 nan 0.000 0.479 66 S N -0.241 115.598 115.700 0.231 0.000 2.419 66 S HA -0.238 4.220 4.470 -0.021 0.000 0.235 66 S C 1.907 176.665 174.600 0.263 0.000 1.019 66 S CA 1.311 59.682 58.200 0.285 0.000 0.982 66 S CB -0.275 63.029 63.200 0.174 0.000 0.789 66 S HN 0.648 nan 8.310 nan 0.000 0.490 67 K N 0.900 121.411 120.400 0.185 0.000 2.209 67 K HA -0.099 4.209 4.320 -0.021 0.000 0.204 67 K C 2.449 179.084 176.600 0.059 0.000 1.048 67 K CA 1.573 57.955 56.287 0.159 0.000 0.940 67 K CB -0.458 32.164 32.500 0.204 0.000 0.729 67 K HN 0.621 nan 8.250 nan 0.000 0.451 68 T N -1.196 113.288 114.554 -0.116 0.000 2.821 68 T HA -0.104 4.233 4.350 -0.021 0.000 0.267 68 T C 1.755 176.456 174.700 0.001 0.000 1.046 68 T CA 0.835 62.690 62.100 -0.410 0.000 1.139 68 T CB -0.389 67.821 68.868 -1.098 0.000 0.871 68 T HN 0.048 nan 8.240 nan 0.000 0.454 69 F N 2.082 122.082 119.950 0.082 0.000 2.146 69 F HA 0.038 4.553 4.527 -0.021 0.000 0.298 69 F C 3.021 178.878 175.800 0.095 0.000 1.096 69 F CA 1.314 59.321 58.000 0.011 0.000 1.275 69 F CB -1.001 37.884 39.000 -0.192 0.000 1.008 69 F HN 0.132 nan 8.300 nan 0.000 0.480 70 T N -0.565 114.183 114.554 0.324 0.000 2.746 70 T HA -0.142 4.196 4.350 -0.021 0.000 0.267 70 T C 2.351 177.242 174.700 0.318 0.000 1.039 70 T CA 1.423 63.727 62.100 0.340 0.000 1.142 70 T CB -0.998 68.070 68.868 0.334 0.000 0.866 70 T HN 0.448 nan 8.240 nan 0.000 0.444 71 G N 0.865 109.823 108.800 0.263 0.000 2.418 71 G HA2 -0.152 3.796 3.960 -0.021 0.000 0.217 71 G HA3 -0.152 3.796 3.960 -0.021 0.000 0.217 71 G C 1.697 176.760 174.900 0.272 0.000 1.158 71 G CA 0.735 45.989 45.100 0.257 0.000 0.771 71 G HN 0.433 nan 8.290 nan 0.000 0.545 72 V N 0.612 120.694 119.914 0.279 0.000 2.358 72 V HA -0.096 4.011 4.120 -0.021 0.000 0.246 72 V C 2.662 178.877 176.094 0.202 0.000 1.047 72 V CA 1.519 63.991 62.300 0.286 0.000 1.035 72 V CB -0.313 31.776 31.823 0.443 0.000 0.658 72 V HN 0.350 nan 8.190 nan 0.000 0.452 73 L N 1.292 122.607 121.223 0.153 0.000 2.083 73 L HA -0.015 4.312 4.340 -0.021 0.000 0.209 73 L C 2.302 179.181 176.870 0.016 0.000 1.083 73 L CA 2.394 57.243 54.840 0.015 0.000 0.752 73 L CB -1.195 40.786 42.059 -0.130 0.000 0.899 73 L HN 0.263 nan 8.230 nan 0.000 0.433 74 G N -1.130 107.733 108.800 0.105 0.000 2.402 74 G HA2 -0.189 3.758 3.960 -0.021 0.000 0.216 74 G HA3 -0.189 3.758 3.960 -0.021 0.000 0.216 74 G C 1.527 176.531 174.900 0.173 0.000 1.162 74 G CA 0.521 45.689 45.100 0.113 0.000 0.777 74 G HN 0.581 nan 8.290 nan 0.000 0.539 75 G N 0.657 109.576 108.800 0.198 0.000 2.442 75 G HA2 -0.249 3.698 3.960 -0.021 0.000 0.219 75 G HA3 -0.249 3.698 3.960 -0.021 0.000 0.219 75 G C 1.440 176.398 174.900 0.096 0.000 1.141 75 G CA 1.387 46.580 45.100 0.155 0.000 0.763 75 G HN 0.519 nan 8.290 nan 0.000 0.554 76 D N 0.427 120.870 120.400 0.072 0.000 2.144 76 D HA 0.056 4.684 4.640 -0.021 0.000 0.199 76 D C 2.636 178.939 176.300 0.005 0.000 0.984 76 D CA 1.361 55.381 54.000 0.033 0.000 0.834 76 D CB -0.236 40.574 40.800 0.017 0.000 0.955 76 D HN 0.247 nan 8.370 nan 0.000 0.465 77 A N 0.018 122.829 122.820 -0.015 0.000 1.930 77 A HA -0.074 4.234 4.320 -0.021 0.000 0.217 77 A C 2.294 179.872 177.584 -0.011 0.000 1.175 77 A CA 0.953 52.964 52.037 -0.045 0.000 0.627 77 A CB -0.704 18.230 19.000 -0.111 0.000 0.815 77 A HN 0.379 nan 8.150 nan 0.000 0.443 78 I N -0.201 120.384 120.570 0.026 0.000 2.179 78 I HA -0.269 3.888 4.170 -0.021 0.000 0.242 78 I C 2.939 179.080 176.117 0.040 0.000 1.088 78 I CA 1.096 62.425 61.300 0.047 0.000 1.357 78 I CB -0.315 37.735 38.000 0.083 0.000 1.051 78 I HN 0.338 nan 8.210 nan 0.000 0.409 79 A N 0.688 123.531 122.820 0.038 0.000 1.972 79 A HA -0.175 4.133 4.320 -0.021 0.000 0.219 79 A C 2.306 179.901 177.584 0.017 0.000 1.169 79 A CA 1.375 53.429 52.037 0.030 0.000 0.635 79 A CB -0.542 18.476 19.000 0.030 0.000 0.810 79 A HN 0.343 nan 8.150 nan 0.000 0.446 80 R N -1.489 119.016 120.500 0.009 0.000 2.307 80 R HA 0.144 4.471 4.340 -0.021 0.000 0.199 80 R C 1.331 177.635 176.300 0.007 0.000 1.000 80 R CA 0.553 56.653 56.100 0.001 0.000 1.023 80 R CB -0.166 30.126 30.300 -0.013 0.000 0.908 80 R HN 0.700 nan 8.270 nan 0.000 0.473 81 G N 0.910 109.720 108.800 0.017 0.000 2.143 81 G HA2 -0.312 3.636 3.960 -0.021 0.000 0.249 81 G HA3 -0.312 3.636 3.960 -0.021 0.000 0.249 81 G C 0.542 175.462 174.900 0.033 0.000 0.981 81 G CA 0.505 45.621 45.100 0.027 0.000 0.665 81 G HN 0.445 nan 8.290 nan 0.000 0.528 82 E N -0.515 119.695 120.200 0.018 0.000 2.158 82 E HA 0.236 4.573 4.350 -0.021 0.000 0.191 82 E C 1.539 178.167 176.600 0.047 0.000 0.982 82 E CA 1.175 57.587 56.400 0.019 0.000 0.823 82 E CB 0.164 29.847 29.700 -0.027 0.000 0.766 82 E HN 0.905 nan 8.360 nan 0.000 0.468 83 I N -2.870 117.710 120.570 0.017 0.000 3.191 83 I HA 0.489 4.647 4.170 -0.021 0.000 0.313 83 I C -1.386 174.780 176.117 0.083 0.000 1.193 83 I CA -1.240 60.078 61.300 0.032 0.000 0.968 83 I CB 2.310 40.174 38.000 -0.228 0.000 1.262 83 I HN -0.358 nan 8.210 nan 0.000 0.456 84 K N 2.507 122.990 120.400 0.138 0.000 2.427 84 K HA 0.491 4.799 4.320 -0.021 0.000 0.252 84 K C 0.074 176.754 176.600 0.133 0.000 0.931 84 K CA -0.763 55.598 56.287 0.122 0.000 0.793 84 K CB 2.947 35.518 32.500 0.119 0.000 1.211 84 K HN 0.621 nan 8.250 nan 0.000 0.426 85 L N 1.103 122.387 121.223 0.103 0.000 2.275 85 L HA -0.168 4.160 4.340 -0.021 0.000 0.215 85 L C 1.960 178.863 176.870 0.055 0.000 1.119 85 L CA 1.335 56.218 54.840 0.072 0.000 0.790 85 L CB -0.227 41.830 42.059 -0.003 0.000 0.919 85 L HN 0.698 nan 8.230 nan 0.000 0.443 86 S N -2.625 113.116 115.700 0.068 0.000 2.561 86 S HA -0.003 4.454 4.470 -0.021 0.000 0.225 86 S C 0.577 175.236 174.600 0.099 0.000 0.977 86 S CA -0.282 57.955 58.200 0.061 0.000 0.926 86 S CB -0.382 62.853 63.200 0.058 0.000 0.769 86 S HN 0.220 nan 8.310 nan 0.000 0.533 87 D N 3.703 124.193 120.400 0.149 0.000 2.399 87 D HA 0.328 4.955 4.640 -0.021 0.000 0.241 87 D C -2.600 173.823 176.300 0.205 0.000 1.133 87 D CA -1.555 52.560 54.000 0.192 0.000 0.890 87 D CB 0.605 41.620 40.800 0.358 0.000 1.201 87 D HN 0.144 nan 8.370 nan 0.000 0.432 88 P HA 0.079 nan 4.420 nan 0.000 0.275 88 P C 0.700 178.143 177.300 0.239 0.000 1.227 88 P CA -0.096 63.118 63.100 0.191 0.000 0.781 88 P CB 0.685 32.465 31.700 0.133 0.000 0.906 89 T N 0.612 115.344 114.554 0.296 0.000 2.737 89 T HA -0.175 4.162 4.350 -0.021 0.000 0.269 89 T C 1.671 176.502 174.700 0.217 0.000 1.040 89 T CA 2.371 64.652 62.100 0.301 0.000 1.142 89 T CB -1.007 68.067 68.868 0.343 0.000 0.861 89 T HN 0.610 nan 8.240 nan 0.000 0.456 90 T N 0.390 115.036 114.554 0.154 0.000 2.977 90 T HA -0.040 4.298 4.350 -0.021 0.000 0.271 90 T C 1.748 176.455 174.700 0.012 0.000 1.105 90 T CA 1.124 63.267 62.100 0.072 0.000 1.116 90 T CB -0.263 68.641 68.868 0.060 0.000 0.878 90 T HN 0.412 nan 8.240 nan 0.000 0.509 91 K N 0.022 120.384 120.400 -0.062 0.000 2.147 91 K HA -0.102 4.206 4.320 -0.021 0.000 0.205 91 K C 1.249 177.546 176.600 -0.504 0.000 1.049 91 K CA 1.244 57.346 56.287 -0.308 0.000 0.936 91 K CB -0.181 32.037 32.500 -0.471 0.000 0.722 91 K HN 0.511 nan 8.250 nan 0.000 0.446 92 Y N -2.445 117.894 120.300 0.065 0.000 2.458 92 Y HA 0.107 4.644 4.550 -0.021 0.000 0.254 92 Y C 0.159 176.110 175.900 0.084 0.000 1.120 92 Y CA -0.266 57.854 58.100 0.034 0.000 1.282 92 Y CB 0.609 39.059 38.460 -0.016 0.000 1.109 92 Y HN 0.132 nan 8.280 nan 0.000 0.526 93 W N 3.496 124.784 121.300 -0.021 0.000 1.949 93 W HA 0.373 5.020 4.660 -0.022 0.000 0.299 93 W C -2.339 174.121 176.519 -0.097 0.000 0.959 93 W CA -3.375 53.926 57.345 -0.075 0.000 1.665 93 W CB 0.850 30.223 29.460 -0.146 0.000 1.829 93 W HN -0.167 nan 8.180 nan 0.000 0.375 94 P HA -0.200 nan 4.420 nan 0.000 0.221 94 P C 0.722 177.984 177.300 -0.062 0.000 1.145 94 P CA 1.645 64.757 63.100 0.020 0.000 0.795 94 P CB 0.526 32.242 31.700 0.025 0.000 0.775 95 E N -0.500 119.642 120.200 -0.097 0.000 2.338 95 E HA -0.056 4.281 4.350 -0.021 0.000 0.197 95 E C 0.773 177.103 176.600 -0.451 0.000 1.007 95 E CA 0.241 56.501 56.400 -0.233 0.000 0.849 95 E CB -0.700 28.901 29.700 -0.164 0.000 0.774 95 E HN 0.140 nan 8.360 nan 0.000 0.506 96 L N 1.663 122.514 121.223 -0.618 0.000 2.404 96 L HA 0.095 4.422 4.340 -0.021 0.000 0.277 96 L C 0.879 177.568 176.870 -0.301 0.000 1.184 96 L CA 0.430 54.865 54.840 -0.676 0.000 1.013 96 L CB -0.147 41.346 42.059 -0.943 0.000 1.318 96 L HN 0.045 nan 8.230 nan 0.000 0.435 97 T N -0.102 114.343 114.554 -0.182 0.000 3.065 97 T HA 0.333 4.670 4.350 -0.021 0.000 0.252 97 T C 0.911 175.631 174.700 0.033 0.000 1.099 97 T CA 0.245 62.314 62.100 -0.051 0.000 1.063 97 T CB -0.010 68.829 68.868 -0.049 0.000 0.948 97 T HN 0.539 nan 8.240 nan 0.000 0.506 98 A N 1.776 124.644 122.820 0.080 0.000 2.498 98 A HA 0.310 4.617 4.320 -0.021 0.000 0.239 98 A C 1.271 178.977 177.584 0.204 0.000 1.068 98 A CA -0.306 51.822 52.037 0.153 0.000 0.766 98 A CB 0.203 19.324 19.000 0.202 0.000 1.003 98 A HN 0.471 nan 8.150 nan 0.000 0.497 99 K N 0.850 121.309 120.400 0.099 0.000 2.280 99 K HA -0.171 4.137 4.320 -0.021 0.000 0.202 99 K C 2.035 178.656 176.600 0.036 0.000 1.047 99 K CA 1.464 57.791 56.287 0.067 0.000 0.942 99 K CB 0.045 32.556 32.500 0.019 0.000 0.739 99 K HN 0.884 nan 8.250 nan 0.000 0.457 100 Q N -0.094 119.688 119.800 -0.029 0.000 2.364 100 Q HA -0.176 4.152 4.340 -0.021 0.000 0.207 100 Q C 0.997 176.859 176.000 -0.231 0.000 0.970 100 Q CA 1.221 56.900 55.803 -0.206 0.000 0.888 100 Q CB -0.372 28.111 28.738 -0.424 0.000 0.951 100 Q HN 0.480 nan 8.270 nan 0.000 0.469 101 W N 1.927 123.268 121.300 0.069 0.000 2.800 101 W HA 0.125 4.772 4.660 -0.022 0.000 0.249 101 W C 0.181 176.759 176.519 0.099 0.000 1.294 101 W CA -0.438 56.977 57.345 0.117 0.000 1.402 101 W CB 0.068 29.584 29.460 0.095 0.000 1.126 101 W HN -0.007 nan 8.180 nan 0.000 0.652 102 N N 0.744 119.561 118.700 0.195 0.000 2.447 102 N HA 0.200 4.927 4.740 -0.021 0.000 0.263 102 N C 1.139 176.727 175.510 0.130 0.000 1.226 102 N CA 1.593 54.733 53.050 0.150 0.000 0.906 102 N CB 0.729 39.272 38.487 0.093 0.000 1.060 102 N HN 0.238 nan 8.380 nan 0.000 0.468 103 G N 1.679 110.579 108.800 0.167 0.000 2.195 103 G HA2 -0.256 3.691 3.960 -0.021 0.000 0.246 103 G HA3 -0.256 3.691 3.960 -0.021 0.000 0.246 103 G C 0.121 175.184 174.900 0.270 0.000 0.984 103 G CA -0.379 44.830 45.100 0.181 0.000 0.633 103 G HN 0.549 nan 8.290 nan 0.000 0.525 104 I N 3.001 123.748 120.570 0.295 0.000 2.312 104 I HA 0.401 4.559 4.170 -0.021 0.000 0.291 104 I C 1.186 177.591 176.117 0.481 0.000 1.031 104 I CA 0.177 61.732 61.300 0.426 0.000 1.293 104 I CB 1.136 39.320 38.000 0.306 0.000 1.403 104 I HN 0.312 nan 8.210 nan 0.000 0.484 105 T N 3.056 117.923 114.554 0.522 0.000 2.923 105 T HA 0.451 4.788 4.350 -0.021 0.000 0.281 105 T C 1.234 176.054 174.700 0.200 0.000 0.995 105 T CA -0.878 61.363 62.100 0.234 0.000 0.985 105 T CB 1.463 70.341 68.868 0.018 0.000 1.114 105 T HN 0.415 nan 8.240 nan 0.000 0.548 106 L N 0.284 121.620 121.223 0.189 0.000 2.079 106 L HA -0.035 4.293 4.340 -0.021 0.000 0.210 106 L C 2.564 179.447 176.870 0.021 0.000 1.081 106 L CA 0.992 55.963 54.840 0.218 0.000 0.752 106 L CB -0.797 41.437 42.059 0.291 0.000 0.896 106 L HN 0.610 nan 8.230 nan 0.000 0.433 107 L N -0.595 120.576 121.223 -0.086 0.000 2.012 107 L HA -0.258 4.069 4.340 -0.021 0.000 0.210 107 L C 2.717 179.528 176.870 -0.098 0.000 1.073 107 L CA 1.910 56.630 54.840 -0.201 0.000 0.748 107 L CB -0.766 41.182 42.059 -0.185 0.000 0.891 107 L HN 0.249 nan 8.230 nan 0.000 0.431 108 H N -0.343 118.791 119.070 0.108 0.000 2.353 108 H HA -0.100 4.443 4.556 -0.021 0.000 0.300 108 H C 2.381 177.704 175.328 -0.008 0.000 1.090 108 H CA 1.964 58.064 56.048 0.087 0.000 1.327 108 H CB -0.457 29.378 29.762 0.123 0.000 1.383 108 H HN 0.378 nan 8.280 nan 0.000 0.508 109 L N 0.113 121.416 121.223 0.134 0.000 2.046 109 L HA -0.126 4.202 4.340 -0.021 0.000 0.208 109 L C 2.787 179.563 176.870 -0.156 0.000 1.077 109 L CA 1.052 55.933 54.840 0.068 0.000 0.747 109 L CB -0.544 41.628 42.059 0.189 0.000 0.896 109 L HN 0.209 nan 8.230 nan 0.000 0.432 110 A N -0.408 122.156 122.820 -0.427 0.000 2.067 110 A HA -0.132 4.175 4.320 -0.021 0.000 0.219 110 A C 2.023 179.187 177.584 -0.700 0.000 1.158 110 A CA 1.859 53.406 52.037 -0.816 0.000 0.661 110 A CB -0.601 17.504 19.000 -1.492 0.000 0.801 110 A HN 0.522 nan 8.150 nan 0.000 0.452 111 T N -6.455 107.803 114.554 -0.493 0.000 3.132 111 T HA 0.323 4.661 4.350 -0.021 0.000 0.274 111 T C 0.254 174.755 174.700 -0.332 0.000 1.011 111 T CA 0.209 62.067 62.100 -0.403 0.000 0.899 111 T CB -0.789 68.135 68.868 0.093 0.000 1.089 111 T HN 0.674 nan 8.240 nan 0.000 0.543 112 Y N 0.990 121.292 120.300 0.003 0.000 4.272 112 Y HA -0.274 4.263 4.550 -0.021 0.000 0.232 112 Y C 1.139 177.019 175.900 -0.033 0.000 1.149 112 Y CA 0.556 58.660 58.100 0.006 0.000 1.961 112 Y CB -2.951 35.542 38.460 0.054 0.000 1.611 112 Y HN 0.590 nan 8.280 nan 0.000 0.682 113 T N -4.276 110.275 114.554 -0.004 0.000 3.228 113 T HA 0.661 4.998 4.350 -0.021 0.000 0.278 113 T C 1.312 175.980 174.700 -0.053 0.000 1.014 113 T CA 0.131 62.148 62.100 -0.138 0.000 0.904 113 T CB 0.801 69.310 68.868 -0.597 0.000 1.110 113 T HN 0.484 nan 8.240 nan 0.000 0.541 114 A N 1.243 124.096 122.820 0.054 0.000 2.168 114 A HA 0.575 4.882 4.320 -0.021 0.000 0.215 114 A C 1.883 179.534 177.584 0.112 0.000 1.152 114 A CA 0.587 52.642 52.037 0.031 0.000 0.716 114 A CB -0.817 18.204 19.000 0.035 0.000 0.794 114 A HN 1.474 nan 8.150 nan 0.000 0.465 115 G N -3.017 105.927 108.800 0.240 0.000 2.189 115 G HA2 0.388 4.335 3.960 -0.021 0.000 0.113 115 G HA3 0.388 4.335 3.960 -0.021 0.000 0.113 115 G C 0.989 176.059 174.900 0.283 0.000 1.038 115 G CA 0.315 45.626 45.100 0.352 0.000 0.704 115 G HN 1.994 nan 8.290 nan 0.000 0.490 116 G N -0.762 108.224 108.800 0.311 0.000 2.207 116 G HA2 -0.095 3.853 3.960 -0.021 0.000 0.216 116 G HA3 -0.095 3.853 3.960 -0.021 0.000 0.216 116 G C 0.444 175.477 174.900 0.221 0.000 1.053 116 G CA 0.049 45.176 45.100 0.046 0.000 0.764 116 G HN 1.262 nan 8.290 nan 0.000 0.495 117 L N 0.385 121.612 121.223 0.007 0.000 2.506 117 L HA 0.211 4.539 4.340 -0.021 0.000 0.281 117 L C -1.279 175.543 176.870 -0.080 0.000 1.228 117 L CA -1.281 53.299 54.840 -0.433 0.000 0.850 117 L CB 0.370 42.168 42.059 -0.436 0.000 1.110 117 L HN 0.020 nan 8.230 nan 0.000 0.496 118 P HA -0.064 nan 4.420 nan 0.000 0.268 118 P C 0.379 177.726 177.300 0.079 0.000 1.205 118 P CA -0.286 62.867 63.100 0.089 0.000 0.771 118 P CB 0.625 32.447 31.700 0.203 0.000 0.858 119 L N 2.920 124.181 121.223 0.064 0.000 2.043 119 L HA -0.165 4.162 4.340 -0.021 0.000 0.212 119 L C 0.471 177.355 176.870 0.024 0.000 1.075 119 L CA 2.197 57.055 54.840 0.029 0.000 0.752 119 L CB -0.612 41.478 42.059 0.052 0.000 0.891 119 L HN 0.441 nan 8.230 nan 0.000 0.432 120 Q N -1.540 118.285 119.800 0.042 0.000 2.377 120 Q HA 0.519 4.847 4.340 -0.021 0.000 0.271 120 Q C -1.022 174.964 176.000 -0.024 0.000 1.077 120 Q CA -0.779 55.034 55.803 0.016 0.000 0.820 120 Q CB 2.581 31.316 28.738 -0.005 0.000 1.347 120 Q HN -0.088 nan 8.270 nan 0.000 0.444 121 V N 3.238 123.089 119.914 -0.106 0.000 2.530 121 V HA 0.242 4.349 4.120 -0.021 0.000 0.282 121 V C -2.058 173.846 176.094 -0.316 0.000 1.048 121 V CA -1.408 60.644 62.300 -0.413 0.000 0.997 121 V CB 0.568 32.167 31.823 -0.372 0.000 0.987 121 V HN 0.676 nan 8.190 nan 0.000 0.477 122 P HA 0.099 nan 4.420 nan 0.000 0.267 122 P C 0.285 177.493 177.300 -0.153 0.000 1.200 122 P CA -0.140 62.846 63.100 -0.190 0.000 0.772 122 P CB 0.523 32.132 31.700 -0.151 0.000 0.855 123 D N 1.359 121.713 120.400 -0.077 0.000 2.221 123 D HA -0.159 4.468 4.640 -0.021 0.000 0.204 123 D C 1.456 177.728 176.300 -0.047 0.000 0.982 123 D CA 1.132 55.104 54.000 -0.047 0.000 0.857 123 D CB -0.116 40.672 40.800 -0.020 0.000 0.934 123 D HN 0.528 nan 8.370 nan 0.000 0.475 124 E N 0.460 120.630 120.200 -0.049 0.000 2.409 124 E HA -0.052 4.285 4.350 -0.021 0.000 0.198 124 E C 0.562 177.136 176.600 -0.044 0.000 1.024 124 E CA 0.092 56.472 56.400 -0.033 0.000 0.861 124 E CB -0.200 29.490 29.700 -0.016 0.000 0.788 124 E HN 0.083 nan 8.360 nan 0.000 0.521 125 V N 2.103 121.962 119.914 -0.091 0.000 2.405 125 V HA 0.071 4.178 4.120 -0.021 0.000 0.264 125 V C 0.869 176.928 176.094 -0.058 0.000 1.048 125 V CA 0.295 62.538 62.300 -0.095 0.000 0.966 125 V CB 0.735 32.427 31.823 -0.218 0.000 1.015 125 V HN 0.082 nan 8.190 nan 0.000 0.477 126 K N 2.136 122.523 120.400 -0.022 0.000 2.502 126 K HA 0.186 4.493 4.320 -0.021 0.000 0.211 126 K C 0.669 177.270 176.600 0.002 0.000 1.259 126 K CA 0.138 56.418 56.287 -0.011 0.000 0.983 126 K CB 1.030 33.527 32.500 -0.005 0.000 1.054 126 K HN 0.735 nan 8.250 nan 0.000 0.572 127 S N -0.851 114.859 115.700 0.017 0.000 2.715 127 S HA 0.243 4.700 4.470 -0.021 0.000 0.307 127 S C 1.133 175.766 174.600 0.056 0.000 1.119 127 S CA -0.302 57.916 58.200 0.029 0.000 0.937 127 S CB 1.568 64.788 63.200 0.033 0.000 1.150 127 S HN 0.059 nan 8.310 nan 0.000 0.521 128 S N 1.228 116.965 115.700 0.061 0.000 2.382 128 S HA -0.176 4.282 4.470 -0.021 0.000 0.228 128 S C 2.034 176.734 174.600 0.166 0.000 1.027 128 S CA 1.514 59.775 58.200 0.102 0.000 0.991 128 S CB -1.448 61.796 63.200 0.074 0.000 0.823 128 S HN 1.132 nan 8.310 nan 0.000 0.469 129 S N 2.474 118.246 115.700 0.120 0.000 2.368 129 S HA -0.163 4.294 4.470 -0.021 0.000 0.225 129 S C 1.467 176.141 174.600 0.123 0.000 1.030 129 S CA 1.234 59.505 58.200 0.118 0.000 0.999 129 S CB -0.816 62.429 63.200 0.076 0.000 0.844 129 S HN 0.443 nan 8.310 nan 0.000 0.459 130 D N 1.452 121.914 120.400 0.103 0.000 2.144 130 D HA -0.008 4.619 4.640 -0.021 0.000 0.199 130 D C 1.856 178.247 176.300 0.151 0.000 0.984 130 D CA 0.753 54.810 54.000 0.096 0.000 0.834 130 D CB -0.494 40.335 40.800 0.049 0.000 0.955 130 D HN 0.329 nan 8.370 nan 0.000 0.465 131 L N 0.474 121.815 121.223 0.196 0.000 2.027 131 L HA -0.081 4.246 4.340 -0.021 0.000 0.206 131 L C 2.139 179.306 176.870 0.496 0.000 1.074 131 L CA 1.082 56.120 54.840 0.330 0.000 0.745 131 L CB -0.611 41.659 42.059 0.351 0.000 0.898 131 L HN 0.002 nan 8.230 nan 0.000 0.433 132 L N -0.307 121.171 121.223 0.425 0.000 2.042 132 L HA -0.222 4.105 4.340 -0.021 0.000 0.210 132 L C 2.707 179.617 176.870 0.066 0.000 1.076 132 L CA 1.925 56.847 54.840 0.137 0.000 0.749 132 L CB -0.665 41.429 42.059 0.058 0.000 0.893 132 L HN 0.292 nan 8.230 nan 0.000 0.432 133 R N -1.527 119.043 120.500 0.118 0.000 2.081 133 R HA -0.240 4.087 4.340 -0.021 0.000 0.235 133 R C 2.305 178.691 176.300 0.144 0.000 1.131 133 R CA 1.920 58.079 56.100 0.099 0.000 0.960 133 R CB -0.585 29.773 30.300 0.098 0.000 0.856 133 R HN 0.472 nan 8.270 nan 0.000 0.436 134 F N 0.022 119.976 119.950 0.007 0.000 2.102 134 F HA -0.224 4.291 4.527 -0.019 0.000 0.298 134 F C 1.377 177.168 175.800 -0.015 0.000 1.105 134 F CA 1.533 59.495 58.000 -0.062 0.000 1.239 134 F CB -0.519 38.357 39.000 -0.208 0.000 0.991 134 F HN 0.015 nan 8.300 nan 0.000 0.474 135 Y N 0.481 120.785 120.300 0.007 0.000 2.314 135 Y HA -0.134 4.404 4.550 -0.021 0.000 0.293 135 Y C 2.605 178.649 175.900 0.241 0.000 1.129 135 Y CA 1.349 59.456 58.100 0.012 0.000 1.201 135 Y CB -0.858 37.574 38.460 -0.047 0.000 0.999 135 Y HN 0.135 nan 8.280 nan 0.000 0.541 136 Q N 0.059 119.970 119.800 0.185 0.000 2.119 136 Q HA -0.159 4.169 4.340 -0.021 0.000 0.201 136 Q C 1.326 177.439 176.000 0.188 0.000 0.972 136 Q CA 1.404 57.309 55.803 0.170 0.000 0.847 136 Q CB -0.488 28.259 28.738 0.016 0.000 0.903 136 Q HN 0.664 nan 8.270 nan 0.000 0.433 137 N N -0.754 118.021 118.700 0.124 0.000 2.422 137 N HA -0.053 4.675 4.740 -0.021 0.000 0.181 137 N C -0.008 175.537 175.510 0.058 0.000 1.080 137 N CA -0.380 52.712 53.050 0.070 0.000 0.893 137 N CB 0.126 38.647 38.487 0.055 0.000 0.973 137 N HN 0.168 nan 8.380 nan 0.000 0.456 138 W N 2.997 124.220 121.300 -0.129 0.000 2.264 138 W HA 0.045 4.693 4.660 -0.021 0.000 0.331 138 W C -0.602 175.821 176.519 -0.160 0.000 1.364 138 W CA -0.110 57.116 57.345 -0.199 0.000 1.253 138 W CB 0.546 29.838 29.460 -0.281 0.000 1.215 138 W HN -0.051 nan 8.180 nan 0.000 0.561 139 Q N 8.639 127.930 119.800 -0.848 0.000 2.368 139 Q HA 0.297 4.625 4.340 -0.021 0.000 0.263 139 Q C -2.075 173.099 176.000 -1.377 0.000 1.009 139 Q CA -2.048 53.183 55.803 -0.953 0.000 0.818 139 Q CB 1.208 29.652 28.738 -0.490 0.000 1.239 139 Q HN 0.385 nan 8.270 nan 0.000 0.464 140 P HA 0.091 nan 4.420 nan 0.000 0.271 140 P C -0.130 176.750 177.300 -0.700 0.000 1.218 140 P CA 0.027 62.418 63.100 -1.181 0.000 0.780 140 P CB 1.028 32.149 31.700 -0.964 0.000 0.901 141 A N 2.798 125.186 122.820 -0.720 0.000 2.072 141 A HA 0.104 4.411 4.320 -0.021 0.000 0.216 141 A C 0.330 177.572 177.584 -0.570 0.000 1.156 141 A CA 0.629 52.197 52.037 -0.781 0.000 0.701 141 A CB -0.220 18.038 19.000 -1.237 0.000 0.816 141 A HN 0.570 nan 8.150 nan 0.000 0.458 142 W N -2.355 118.881 121.300 -0.108 0.000 3.029 142 W HA 0.693 5.341 4.660 -0.021 0.000 0.339 142 W C 0.123 176.573 176.519 -0.115 0.000 1.198 142 W CA -1.461 55.829 57.345 -0.092 0.000 1.148 142 W CB 0.817 30.241 29.460 -0.061 0.000 1.451 142 W HN 0.134 nan 8.180 nan 0.000 0.564 143 A N 2.236 125.145 122.820 0.148 0.000 2.406 143 A HA 0.535 4.843 4.320 -0.021 0.000 0.243 143 A C -2.267 175.321 177.584 0.007 0.000 1.082 143 A CA -0.874 51.183 52.037 0.034 0.000 0.786 143 A CB -0.763 18.254 19.000 0.028 0.000 1.029 143 A HN 0.204 nan 8.150 nan 0.000 0.495 144 P HA 0.310 nan 4.420 nan 0.000 0.268 144 P C 0.727 177.860 177.300 -0.278 0.000 1.204 144 P CA 1.744 64.653 63.100 -0.319 0.000 0.768 144 P CB 0.669 32.129 31.700 -0.400 0.000 0.842 145 G N 2.147 110.740 108.800 -0.345 0.000 2.160 145 G HA2 -0.258 3.690 3.960 -0.021 0.000 0.244 145 G HA3 -0.258 3.690 3.960 -0.021 0.000 0.244 145 G C 0.683 175.525 174.900 -0.096 0.000 1.022 145 G CA 0.625 45.673 45.100 -0.086 0.000 0.741 145 G HN 0.633 nan 8.290 nan 0.000 0.508 146 T N -4.439 110.021 114.554 -0.157 0.000 3.019 146 T HA 0.457 4.794 4.350 -0.021 0.000 0.247 146 T C 0.685 175.225 174.700 -0.266 0.000 0.992 146 T CA 0.967 62.985 62.100 -0.136 0.000 1.036 146 T CB 0.561 69.377 68.868 -0.086 0.000 1.063 146 T HN 0.488 nan 8.240 nan 0.000 0.476 147 Q N 0.334 119.927 119.800 -0.344 0.000 2.389 147 Q HA 0.512 4.839 4.340 -0.021 0.000 0.277 147 Q C -1.459 174.367 176.000 -0.290 0.000 1.082 147 Q CA -0.861 54.656 55.803 -0.477 0.000 0.810 147 Q CB 3.175 31.252 28.738 -1.103 0.000 1.374 147 Q HN 0.213 nan 8.270 nan 0.000 0.422 148 R N 1.841 122.210 120.500 -0.219 0.000 2.312 148 R HA 0.543 4.871 4.340 -0.021 0.000 0.311 148 R C -1.531 174.812 176.300 0.071 0.000 1.004 148 R CA -0.522 55.552 56.100 -0.043 0.000 0.902 148 R CB 0.646 30.938 30.300 -0.013 0.000 1.073 148 R HN 0.494 nan 8.270 nan 0.000 0.457 149 L N 5.826 127.174 121.223 0.207 0.000 2.504 149 L HA 0.251 4.579 4.340 -0.021 0.000 0.265 149 L C -1.413 175.541 176.870 0.140 0.000 0.975 149 L CA -0.648 54.332 54.840 0.233 0.000 0.864 149 L CB 1.073 43.373 42.059 0.401 0.000 1.212 149 L HN 0.640 nan 8.230 nan 0.000 0.416 150 Y N 4.733 124.943 120.300 -0.150 0.000 2.810 150 Y HA 0.365 4.902 4.550 -0.022 0.000 0.332 150 Y C 0.081 175.828 175.900 -0.255 0.000 1.243 150 Y CA 0.993 58.779 58.100 -0.522 0.000 1.537 150 Y CB 0.512 38.715 38.460 -0.429 0.000 1.265 150 Y HN 0.839 nan 8.280 nan 0.000 0.572 151 A N 5.447 127.794 122.820 -0.789 0.000 2.532 151 A HA 0.275 4.582 4.320 -0.021 0.000 0.296 151 A C -0.208 177.251 177.584 -0.210 0.000 1.058 151 A CA -0.907 50.943 52.037 -0.312 0.000 0.729 151 A CB 0.833 19.825 19.000 -0.013 0.000 1.285 151 A HN 0.788 nan 8.150 nan 0.000 0.396 152 N N 1.092 119.709 118.700 -0.137 0.000 2.188 152 N HA -0.142 4.585 4.740 -0.021 0.000 0.184 152 N C 2.006 177.578 175.510 0.105 0.000 1.018 152 N CA 1.943 55.003 53.050 0.016 0.000 0.858 152 N CB -0.111 38.440 38.487 0.108 0.000 0.989 152 N HN 0.846 nan 8.380 nan 0.000 0.426 153 S N -1.075 114.708 115.700 0.137 0.000 2.481 153 S HA 0.036 4.494 4.470 -0.021 0.000 0.231 153 S C 2.006 176.786 174.600 0.300 0.000 0.996 153 S CA 0.921 59.288 58.200 0.277 0.000 0.942 153 S CB -0.033 63.380 63.200 0.355 0.000 0.768 153 S HN 0.189 nan 8.310 nan 0.000 0.520 154 S N 1.192 117.007 115.700 0.191 0.000 2.339 154 S HA 0.248 4.705 4.470 -0.021 0.000 0.213 154 S C 1.634 176.314 174.600 0.134 0.000 1.033 154 S CA 0.500 58.796 58.200 0.160 0.000 0.950 154 S CB -0.536 62.775 63.200 0.185 0.000 0.893 154 S HN 0.573 nan 8.310 nan 0.000 0.492 155 I N 1.202 121.848 120.570 0.127 0.000 2.546 155 I HA 0.020 4.178 4.170 -0.021 0.000 0.255 155 I C 2.083 178.284 176.117 0.139 0.000 1.163 155 I CA 1.097 62.461 61.300 0.106 0.000 1.457 155 I CB -0.565 37.479 38.000 0.073 0.000 1.092 155 I HN 0.474 nan 8.210 nan 0.000 0.434 156 G N 1.033 109.887 108.800 0.090 0.000 2.421 156 G HA2 -0.291 3.657 3.960 -0.021 0.000 0.216 156 G HA3 -0.291 3.657 3.960 -0.021 0.000 0.216 156 G C 1.528 176.402 174.900 -0.044 0.000 1.171 156 G CA 0.840 45.932 45.100 -0.014 0.000 0.775 156 G HN 0.379 nan 8.290 nan 0.000 0.543 157 L N -0.181 121.067 121.223 0.041 0.000 2.056 157 L HA 0.117 4.445 4.340 -0.021 0.000 0.207 157 L C 2.437 179.273 176.870 -0.057 0.000 1.078 157 L CA 1.543 56.347 54.840 -0.059 0.000 0.749 157 L CB -0.755 41.210 42.059 -0.157 0.000 0.901 157 L HN 0.231 nan 8.230 nan 0.000 0.433 158 F N 0.465 120.360 119.950 -0.092 0.000 2.091 158 F HA -0.128 4.386 4.527 -0.021 0.000 0.299 158 F C 2.180 177.922 175.800 -0.098 0.000 1.103 158 F CA 1.881 59.828 58.000 -0.088 0.000 1.228 158 F CB -1.073 37.884 39.000 -0.072 0.000 0.984 158 F HN 0.123 nan 8.300 nan 0.000 0.477 159 G N -0.340 108.329 108.800 -0.217 0.000 2.440 159 G HA2 -0.236 3.711 3.960 -0.021 0.000 0.218 159 G HA3 -0.236 3.711 3.960 -0.021 0.000 0.218 159 G C 1.821 176.558 174.900 -0.273 0.000 1.154 159 G CA 0.976 45.917 45.100 -0.265 0.000 0.767 159 G HN 0.670 nan 8.290 nan 0.000 0.552 160 A N 0.387 123.002 122.820 -0.342 0.000 1.933 160 A HA 0.141 4.449 4.320 -0.021 0.000 0.218 160 A C 2.417 179.818 177.584 -0.305 0.000 1.175 160 A CA 1.224 53.076 52.037 -0.309 0.000 0.628 160 A CB -0.312 18.480 19.000 -0.347 0.000 0.814 160 A HN 0.363 nan 8.150 nan 0.000 0.444 161 L N -1.116 119.898 121.223 -0.347 0.000 2.179 161 L HA -0.052 4.275 4.340 -0.021 0.000 0.208 161 L C 2.974 179.570 176.870 -0.456 0.000 1.096 161 L CA 0.758 55.392 54.840 -0.343 0.000 0.779 161 L CB -0.520 41.396 42.059 -0.239 0.000 0.922 161 L HN 0.407 nan 8.230 nan 0.000 0.443 162 A N 0.351 122.830 122.820 -0.569 0.000 2.019 162 A HA -0.129 4.178 4.320 -0.021 0.000 0.219 162 A C 2.111 179.461 177.584 -0.391 0.000 1.164 162 A CA 1.752 53.418 52.037 -0.619 0.000 0.644 162 A CB -0.643 17.835 19.000 -0.870 0.000 0.805 162 A HN 0.342 nan 8.150 nan 0.000 0.449 163 V N -3.460 116.293 119.914 -0.269 0.000 3.649 163 V HA 0.113 4.220 4.120 -0.021 0.000 0.275 163 V C 1.596 177.600 176.094 -0.150 0.000 1.281 163 V CA 1.073 63.264 62.300 -0.181 0.000 1.143 163 V CB -0.476 31.279 31.823 -0.113 0.000 0.892 163 V HN 0.410 nan 8.190 nan 0.000 0.441 164 K N 1.275 121.577 120.400 -0.164 0.000 2.026 164 K HA -0.036 4.272 4.320 -0.021 0.000 0.208 164 K C -0.064 176.511 176.600 -0.042 0.000 1.048 164 K CA 2.016 58.248 56.287 -0.092 0.000 0.929 164 K CB -1.339 31.126 32.500 -0.059 0.000 0.713 164 K HN 0.468 nan 8.250 nan 0.000 0.439 165 P HA -0.161 nan 4.420 nan 0.000 0.219 165 P C 1.301 178.587 177.300 -0.023 0.000 1.146 165 P CA 1.406 64.514 63.100 0.014 0.000 0.808 165 P CB -0.001 31.727 31.700 0.045 0.000 0.779 166 S N -1.259 114.406 115.700 -0.058 0.000 2.423 166 S HA 0.007 4.464 4.470 -0.021 0.000 0.231 166 S C 1.881 176.447 174.600 -0.057 0.000 1.014 166 S CA 1.129 59.290 58.200 -0.065 0.000 0.965 166 S CB -1.555 61.587 63.200 -0.096 0.000 0.785 166 S HN 0.297 nan 8.310 nan 0.000 0.495 167 G N 0.484 109.252 108.800 -0.054 0.000 2.162 167 G HA2 -0.223 3.724 3.960 -0.021 0.000 0.260 167 G HA3 -0.223 3.724 3.960 -0.021 0.000 0.260 167 G C -0.063 174.803 174.900 -0.058 0.000 0.976 167 G CA 0.550 45.621 45.100 -0.048 0.000 0.655 167 G HN 0.591 nan 8.290 nan 0.000 0.533 168 L N 1.099 122.277 121.223 -0.074 0.000 2.334 168 L HA 0.687 5.014 4.340 -0.021 0.000 0.270 168 L C 1.320 178.141 176.870 -0.082 0.000 1.018 168 L CA -0.492 54.298 54.840 -0.083 0.000 0.811 168 L CB 1.679 43.672 42.059 -0.110 0.000 1.271 168 L HN 0.338 nan 8.230 nan 0.000 0.443 169 S N -0.141 115.515 115.700 -0.073 0.000 2.600 169 S HA 0.082 4.539 4.470 -0.021 0.000 0.265 169 S C 0.822 175.392 174.600 -0.051 0.000 1.325 169 S CA -0.364 57.807 58.200 -0.048 0.000 1.002 169 S CB 0.524 63.701 63.200 -0.039 0.000 0.921 169 S HN 0.554 nan 8.310 nan 0.000 0.554 170 F N 1.187 121.043 119.950 -0.157 0.000 2.126 170 F HA -0.109 4.405 4.527 -0.021 0.000 0.299 170 F C 2.489 178.173 175.800 -0.192 0.000 1.096 170 F CA 2.250 60.141 58.000 -0.182 0.000 1.255 170 F CB -0.398 38.493 39.000 -0.181 0.000 0.997 170 F HN 0.945 nan 8.300 nan 0.000 0.479 171 E N -0.509 119.660 120.200 -0.052 0.000 2.077 171 E HA -0.246 4.091 4.350 -0.021 0.000 0.193 171 E C 2.200 178.653 176.600 -0.245 0.000 0.989 171 E CA 1.307 57.619 56.400 -0.147 0.000 0.800 171 E CB -0.185 29.501 29.700 -0.023 0.000 0.746 171 E HN 0.484 nan 8.360 nan 0.000 0.452 172 Q N -0.111 119.581 119.800 -0.180 0.000 2.084 172 Q HA -0.146 4.181 4.340 -0.021 0.000 0.202 172 Q C 2.170 178.022 176.000 -0.248 0.000 0.978 172 Q CA 1.325 57.024 55.803 -0.173 0.000 0.844 172 Q CB -0.225 28.443 28.738 -0.116 0.000 0.898 172 Q HN 0.372 nan 8.270 nan 0.000 0.426 173 A N 0.757 123.396 122.820 -0.303 0.000 1.877 173 A HA -0.212 4.096 4.320 -0.021 0.000 0.216 173 A C 2.118 179.421 177.584 -0.469 0.000 1.186 173 A CA 1.764 53.596 52.037 -0.341 0.000 0.620 173 A CB -0.489 18.302 19.000 -0.349 0.000 0.822 173 A HN 0.326 nan 8.150 nan 0.000 0.443 174 M N -0.075 119.105 119.600 -0.700 0.000 2.117 174 M HA -0.202 4.265 4.480 -0.021 0.000 0.262 174 M C 2.145 177.883 176.300 -0.936 0.000 1.065 174 M CA 1.999 56.750 55.300 -0.915 0.000 1.114 174 M CB -0.583 31.308 32.600 -1.181 0.000 1.361 174 M HN 0.540 nan 8.290 nan 0.000 0.408 175 Q N -1.436 117.962 119.800 -0.670 0.000 2.020 175 Q HA -0.151 4.177 4.340 -0.021 0.000 0.202 175 Q C 1.942 177.805 176.000 -0.228 0.000 0.982 175 Q CA 2.212 57.789 55.803 -0.376 0.000 0.838 175 Q CB -0.477 28.169 28.738 -0.155 0.000 0.899 175 Q HN 0.523 nan 8.270 nan 0.000 0.423 176 T N 0.626 115.052 114.554 -0.212 0.000 2.777 176 T HA -0.075 4.263 4.350 -0.021 0.000 0.266 176 T C 1.656 176.279 174.700 -0.128 0.000 1.040 176 T CA 1.132 63.148 62.100 -0.140 0.000 1.141 176 T CB -0.047 68.745 68.868 -0.126 0.000 0.868 176 T HN 0.215 nan 8.240 nan 0.000 0.444 177 R N -0.253 120.141 120.500 -0.177 0.000 2.265 177 R HA 0.271 4.599 4.340 -0.021 0.000 0.194 177 R C 1.571 177.818 176.300 -0.089 0.000 0.931 177 R CA 0.274 56.298 56.100 -0.127 0.000 1.032 177 R CB 0.372 30.585 30.300 -0.145 0.000 0.980 177 R HN 0.232 nan 8.270 nan 0.000 0.497 178 V N -1.042 118.787 119.914 -0.140 0.000 3.161 178 V HA 0.021 4.129 4.120 -0.021 0.000 0.221 178 V C 1.345 177.509 176.094 0.118 0.000 1.296 178 V CA 0.430 62.727 62.300 -0.005 0.000 1.306 178 V CB -0.255 31.542 31.823 -0.044 0.000 1.171 178 V HN -0.023 nan 8.190 nan 0.000 0.513 179 F N 1.483 121.368 119.950 -0.109 0.000 2.102 179 F HA -0.134 4.381 4.527 -0.021 0.000 0.298 179 F C 2.587 178.313 175.800 -0.123 0.000 1.105 179 F CA 1.482 59.386 58.000 -0.159 0.000 1.239 179 F CB -1.199 37.624 39.000 -0.295 0.000 0.991 179 F HN 0.199 nan 8.300 nan 0.000 0.474 180 Q N -0.246 119.600 119.800 0.076 0.000 2.050 180 Q HA -0.147 4.180 4.340 -0.021 0.000 0.202 180 Q C -0.340 175.670 176.000 0.017 0.000 0.980 180 Q CA 1.795 57.604 55.803 0.011 0.000 0.840 180 Q CB -1.432 27.294 28.738 -0.020 0.000 0.898 180 Q HN 0.266 nan 8.270 nan 0.000 0.424 181 P HA -0.147 nan 4.420 nan 0.000 0.218 181 P C 0.644 177.975 177.300 0.051 0.000 1.149 181 P CA 1.197 64.316 63.100 0.030 0.000 0.817 181 P CB 0.049 31.767 31.700 0.030 0.000 0.785 182 L N -1.336 119.942 121.223 0.092 0.000 2.591 182 L HA 0.139 4.466 4.340 -0.021 0.000 0.228 182 L C 0.432 177.347 176.870 0.075 0.000 1.133 182 L CA 0.170 55.078 54.840 0.113 0.000 0.880 182 L CB -0.699 41.495 42.059 0.225 0.000 1.033 182 L HN -0.031 nan 8.230 nan 0.000 0.450 183 K N 0.680 121.101 120.400 0.035 0.000 3.117 183 K HA -0.167 4.141 4.320 -0.021 0.000 0.269 183 K C -0.245 176.334 176.600 -0.034 0.000 1.098 183 K CA 0.386 56.670 56.287 -0.004 0.000 0.785 183 K CB -1.769 30.735 32.500 0.006 0.000 1.242 183 K HN 0.325 nan 8.250 nan 0.000 0.491 184 L N 1.403 122.587 121.223 -0.066 0.000 2.422 184 L HA 0.136 4.463 4.340 -0.021 0.000 0.256 184 L C 0.965 177.597 176.870 -0.396 0.000 1.202 184 L CA -0.443 54.278 54.840 -0.198 0.000 1.119 184 L CB 0.102 42.015 42.059 -0.244 0.000 1.383 184 L HN 0.163 nan 8.230 nan 0.000 0.411 185 N N 0.065 118.562 118.700 -0.338 0.000 2.398 185 N HA -0.012 4.716 4.740 -0.021 0.000 0.188 185 N C 0.261 175.156 175.510 -1.024 0.000 1.122 185 N CA 0.496 53.214 53.050 -0.552 0.000 0.866 185 N CB 0.231 38.504 38.487 -0.357 0.000 0.970 185 N HN 0.561 nan 8.380 nan 0.000 0.462 186 H N -1.298 117.407 119.070 -0.609 0.000 2.676 186 H HA 0.319 4.862 4.556 -0.021 0.000 0.238 186 H C -0.655 174.104 175.328 -0.949 0.000 1.276 186 H CA -0.181 55.507 56.048 -0.599 0.000 0.983 186 H CB 0.436 30.114 29.762 -0.140 0.000 2.000 186 H HN -0.189 nan 8.280 nan 0.000 0.584 187 T N 0.450 114.109 114.554 -1.491 0.000 2.824 187 T HA 0.390 4.728 4.350 -0.021 0.000 0.282 187 T C -1.060 172.662 174.700 -1.630 0.000 0.993 187 T CA -0.625 60.624 62.100 -1.419 0.000 0.967 187 T CB 1.144 69.099 68.868 -1.521 0.000 0.960 187 T HN 0.289 nan 8.240 nan 0.000 0.441 188 W N 1.847 122.815 121.300 -0.552 0.000 3.138 188 W HA 0.562 5.210 4.660 -0.019 0.000 0.331 188 W C 0.501 176.895 176.519 -0.208 0.000 1.166 188 W CA -0.837 56.327 57.345 -0.301 0.000 1.212 188 W CB 1.057 30.339 29.460 -0.297 0.000 1.399 188 W HN 0.483 nan 8.180 nan 0.000 0.514 189 I N 1.405 122.075 120.570 0.167 0.000 2.703 189 I HA 0.007 4.165 4.170 -0.021 0.000 0.259 189 I C -0.073 176.052 176.117 0.014 0.000 1.151 189 I CA 0.720 62.061 61.300 0.069 0.000 1.470 189 I CB -0.003 38.049 38.000 0.087 0.000 1.112 189 I HN 0.374 nan 8.210 nan 0.000 0.437 190 N N -0.105 118.612 118.700 0.029 0.000 2.448 190 N HA 0.294 5.021 4.740 -0.021 0.000 0.279 190 N C -0.931 174.472 175.510 -0.177 0.000 1.025 190 N CA -0.364 52.644 53.050 -0.070 0.000 0.898 190 N CB 2.489 40.943 38.487 -0.056 0.000 1.303 190 N HN -0.236 nan 8.380 nan 0.000 0.495 191 V N 3.701 123.415 119.914 -0.334 0.000 2.446 191 V HA 0.165 4.272 4.120 -0.021 0.000 0.276 191 V C -1.765 173.990 176.094 -0.565 0.000 1.030 191 V CA -0.983 60.946 62.300 -0.618 0.000 1.033 191 V CB 0.043 31.425 31.823 -0.735 0.000 0.993 191 V HN 0.583 nan 8.190 nan 0.000 0.477 192 P HA 0.227 nan 4.420 nan 0.000 0.272 192 P C -2.054 175.017 177.300 -0.383 0.000 1.223 192 P CA -1.470 61.310 63.100 -0.533 0.000 0.784 192 P CB 0.185 31.487 31.700 -0.662 0.000 0.923 193 P HA -0.211 nan 4.420 nan 0.000 0.216 193 P C 1.160 178.372 177.300 -0.147 0.000 1.150 193 P CA 1.827 64.837 63.100 -0.152 0.000 0.843 193 P CB -0.336 31.303 31.700 -0.102 0.000 0.787 194 A N -0.215 122.500 122.820 -0.175 0.000 2.070 194 A HA -0.168 4.139 4.320 -0.021 0.000 0.220 194 A C 1.784 179.288 177.584 -0.134 0.000 1.159 194 A CA 1.440 53.398 52.037 -0.131 0.000 0.656 194 A CB -0.686 18.242 19.000 -0.120 0.000 0.800 194 A HN 0.116 nan 8.150 nan 0.000 0.453 195 E N -0.364 119.694 120.200 -0.236 0.000 2.481 195 E HA 0.029 4.366 4.350 -0.021 0.000 0.198 195 E C 1.172 177.689 176.600 -0.138 0.000 1.027 195 E CA 0.109 56.388 56.400 -0.202 0.000 0.900 195 E CB -0.107 29.338 29.700 -0.425 0.000 0.993 195 E HN 0.746 nan 8.360 nan 0.000 0.482 196 E N 1.449 121.582 120.200 -0.112 0.000 2.160 196 E HA -0.205 4.133 4.350 -0.021 0.000 0.195 196 E C 1.874 178.492 176.600 0.029 0.000 0.991 196 E CA 1.206 57.592 56.400 -0.022 0.000 0.810 196 E CB -0.135 29.559 29.700 -0.009 0.000 0.742 196 E HN 0.286 nan 8.360 nan 0.000 0.466 197 K N 0.532 120.944 120.400 0.020 0.000 2.281 197 K HA -0.151 4.157 4.320 -0.021 0.000 0.203 197 K C 0.970 177.601 176.600 0.052 0.000 1.046 197 K CA 1.797 58.111 56.287 0.044 0.000 0.938 197 K CB -0.228 32.292 32.500 0.033 0.000 0.737 197 K HN 0.088 nan 8.250 nan 0.000 0.458 198 N N -0.508 118.217 118.700 0.042 0.000 2.280 198 N HA -0.011 4.716 4.740 -0.021 0.000 0.192 198 N C -0.695 174.860 175.510 0.075 0.000 1.109 198 N CA -0.305 52.773 53.050 0.047 0.000 0.855 198 N CB 0.213 38.725 38.487 0.042 0.000 0.974 198 N HN 0.218 nan 8.380 nan 0.000 0.482 199 Y N 2.208 122.441 120.300 -0.112 0.000 2.504 199 Y HA 0.395 4.935 4.550 -0.017 0.000 0.351 199 Y C 0.273 176.082 175.900 -0.152 0.000 0.988 199 Y CA -1.480 56.513 58.100 -0.180 0.000 1.239 199 Y CB 0.249 38.530 38.460 -0.299 0.000 1.128 199 Y HN 0.006 nan 8.280 nan 0.000 0.525 200 A N 5.940 128.809 122.820 0.083 0.000 2.466 200 A HA -0.005 4.303 4.320 -0.021 0.000 0.238 200 A C -1.066 176.505 177.584 -0.022 0.000 1.074 200 A CA -0.139 51.913 52.037 0.025 0.000 0.774 200 A CB 0.274 19.238 19.000 -0.061 0.000 1.015 200 A HN 0.923 nan 8.150 nan 0.000 0.498 201 W N 0.431 121.742 121.300 0.019 0.000 2.316 201 W HA 0.491 5.148 4.660 -0.005 0.000 0.321 201 W C 0.889 177.111 176.519 -0.495 0.000 1.203 201 W CA 0.531 57.698 57.345 -0.296 0.000 1.214 201 W CB 1.142 30.284 29.460 -0.530 0.000 1.169 201 W HN 0.936 nan 8.180 nan 0.000 0.561 202 G N 1.298 109.868 108.800 -0.383 0.000 2.476 202 G HA2 0.477 4.424 3.960 -0.021 0.000 0.286 202 G HA3 0.477 4.424 3.960 -0.021 0.000 0.286 202 G C -2.108 172.379 174.900 -0.688 0.000 1.177 202 G CA -0.442 44.154 45.100 -0.839 0.000 0.870 202 G HN 0.428 nan 8.290 nan 0.000 0.528 203 Y N -0.279 119.926 120.300 -0.158 0.000 2.338 203 Y HA 0.529 5.064 4.550 -0.024 0.000 0.333 203 Y C 0.426 176.316 175.900 -0.018 0.000 0.968 203 Y CA -0.785 57.283 58.100 -0.054 0.000 1.123 203 Y CB 2.284 40.720 38.460 -0.041 0.000 1.165 203 Y HN 0.500 nan 8.280 nan 0.000 0.452 204 R N 2.694 123.243 120.500 0.082 0.000 2.502 204 R HA 0.317 4.644 4.340 -0.021 0.000 0.300 204 R C -0.566 175.775 176.300 0.068 0.000 0.984 204 R CA -0.341 55.804 56.100 0.075 0.000 0.882 204 R CB 0.717 31.048 30.300 0.052 0.000 1.180 204 R HN 0.912 nan 8.270 nan 0.000 0.444 205 E N 2.654 122.895 120.200 0.067 0.000 2.440 205 E HA -0.266 4.072 4.350 -0.021 0.000 0.246 205 E C 0.507 177.138 176.600 0.051 0.000 1.165 205 E CA 0.789 57.218 56.400 0.048 0.000 0.726 205 E CB -1.075 28.644 29.700 0.032 0.000 1.271 205 E HN 1.187 nan 8.360 nan 0.000 0.397 206 G N -0.118 108.734 108.800 0.087 0.000 2.184 206 G HA2 -0.372 3.575 3.960 -0.021 0.000 0.264 206 G HA3 -0.372 3.575 3.960 -0.021 0.000 0.264 206 G C 0.160 175.147 174.900 0.144 0.000 0.975 206 G CA 0.895 46.055 45.100 0.101 0.000 0.642 206 G HN 0.273 nan 8.290 nan 0.000 0.536 207 K N 0.612 121.068 120.400 0.094 0.000 2.138 207 K HA 0.700 5.008 4.320 -0.021 0.000 0.263 207 K C 0.435 176.971 176.600 -0.107 0.000 0.965 207 K CA -0.085 56.206 56.287 0.006 0.000 0.868 207 K CB 1.847 34.326 32.500 -0.036 0.000 1.083 207 K HN 0.460 nan 8.250 nan 0.000 0.443 208 A N 2.317 124.965 122.820 -0.288 0.000 2.454 208 A HA 0.382 4.690 4.320 -0.021 0.000 0.260 208 A C -0.014 177.373 177.584 -0.327 0.000 1.106 208 A CA -0.369 51.297 52.037 -0.620 0.000 0.780 208 A CB -0.228 18.221 19.000 -0.917 0.000 1.044 208 A HN 0.546 nan 8.150 nan 0.000 0.498 209 V N 0.992 120.824 119.914 -0.137 0.000 2.971 209 V HA 0.687 4.794 4.120 -0.021 0.000 0.309 209 V C -0.761 175.411 176.094 0.130 0.000 1.130 209 V CA -0.846 61.487 62.300 0.055 0.000 0.964 209 V CB 1.242 33.090 31.823 0.042 0.000 1.029 209 V HN 0.961 nan 8.190 nan 0.000 0.427 210 H N 0.629 119.826 119.070 0.212 0.000 2.679 210 H HA 0.693 5.239 4.556 -0.017 0.000 0.367 210 H C -0.458 174.960 175.328 0.150 0.000 1.162 210 H CA -0.979 55.134 56.048 0.107 0.000 1.181 210 H CB 2.296 31.992 29.762 -0.109 0.000 1.693 210 H HN 0.793 nan 8.280 nan 0.000 0.538 211 V N 2.792 122.895 119.914 0.314 0.000 2.763 211 V HA 0.015 4.122 4.120 -0.021 0.000 0.306 211 V C 0.035 176.247 176.094 0.196 0.000 1.059 211 V CA 0.264 62.703 62.300 0.230 0.000 1.138 211 V CB 0.600 32.562 31.823 0.232 0.000 0.940 211 V HN 0.872 nan 8.190 nan 0.000 0.489 212 S N 6.691 122.490 115.700 0.166 0.000 2.654 212 S HA 0.682 5.139 4.470 -0.021 0.000 0.283 212 S C -2.544 172.140 174.600 0.140 0.000 1.180 212 S CA -1.298 56.983 58.200 0.134 0.000 1.021 212 S CB 1.130 64.392 63.200 0.102 0.000 1.018 212 S HN 0.728 nan 8.310 nan 0.000 0.532 213 P HA 0.505 nan 4.420 nan 0.000 0.269 213 P C -0.018 177.329 177.300 0.079 0.000 1.209 213 P CA 0.066 63.208 63.100 0.069 0.000 0.776 213 P CB 0.387 32.109 31.700 0.037 0.000 0.876 214 G N 0.143 108.981 108.800 0.064 0.000 2.677 214 G HA2 0.559 4.507 3.960 -0.021 0.000 0.291 214 G HA3 0.559 4.507 3.960 -0.021 0.000 0.291 214 G C -1.451 173.441 174.900 -0.013 0.000 1.435 214 G CA -0.524 44.615 45.100 0.064 0.000 0.826 214 G HN 0.536 nan 8.290 nan 0.000 0.491 215 A N 0.221 123.021 122.820 -0.033 0.000 2.511 215 A HA 0.552 4.860 4.320 -0.021 0.000 0.242 215 A C 1.368 178.894 177.584 -0.098 0.000 1.069 215 A CA 0.427 52.421 52.037 -0.070 0.000 0.763 215 A CB -0.388 18.562 19.000 -0.084 0.000 1.001 215 A HN 1.739 nan 8.150 nan 0.000 0.498 216 L N 0.492 121.625 121.223 -0.149 0.000 4.001 216 L HA -0.318 4.009 4.340 -0.021 0.000 0.413 216 L C 1.173 177.818 176.870 -0.375 0.000 1.185 216 L CA 0.650 55.355 54.840 -0.225 0.000 0.963 216 L CB -1.779 40.213 42.059 -0.111 0.000 1.976 216 L HN 1.009 nan 8.230 nan 0.000 0.939 217 D N 0.255 120.382 120.400 -0.455 0.000 2.097 217 D HA -0.140 4.487 4.640 -0.021 0.000 0.197 217 D C 1.972 177.842 176.300 -0.716 0.000 0.984 217 D CA 1.442 54.885 54.000 -0.929 0.000 0.826 217 D CB -0.138 40.301 40.800 -0.601 0.000 0.973 217 D HN 0.430 nan 8.370 nan 0.000 0.460 218 A N 0.782 123.352 122.820 -0.416 0.000 1.908 218 A HA -0.228 4.080 4.320 -0.021 0.000 0.218 218 A C 2.108 179.504 177.584 -0.314 0.000 1.181 218 A CA 2.006 53.888 52.037 -0.258 0.000 0.627 218 A CB -0.694 18.237 19.000 -0.116 0.000 0.818 218 A HN 0.231 nan 8.150 nan 0.000 0.445 219 E N -0.530 119.292 120.200 -0.630 0.000 2.208 219 E HA 0.153 4.490 4.350 -0.021 0.000 0.193 219 E C 1.921 178.382 176.600 -0.231 0.000 0.988 219 E CA 1.165 57.152 56.400 -0.688 0.000 0.828 219 E CB -0.193 29.013 29.700 -0.824 0.000 0.763 219 E HN 0.599 nan 8.360 nan 0.000 0.478 220 A N -0.473 122.208 122.820 -0.232 0.000 2.108 220 A HA 0.118 4.426 4.320 -0.021 0.000 0.206 220 A C 0.743 178.405 177.584 0.129 0.000 1.212 220 A CA 0.477 52.504 52.037 -0.016 0.000 0.843 220 A CB 0.048 19.090 19.000 0.069 0.000 0.902 220 A HN 0.396 nan 8.150 nan 0.000 0.477 221 Y N -4.417 115.904 120.300 0.034 0.000 3.075 221 Y HA 0.454 4.991 4.550 -0.022 0.000 0.270 221 Y C 0.804 176.725 175.900 0.036 0.000 1.071 221 Y CA -0.439 57.696 58.100 0.057 0.000 1.269 221 Y CB -0.408 38.090 38.460 0.063 0.000 1.291 221 Y HN -0.003 nan 8.280 nan 0.000 0.613 222 G N 0.829 109.579 108.800 -0.084 0.000 3.337 222 G HA2 0.396 4.344 3.960 -0.021 0.000 0.246 222 G HA3 0.396 4.344 3.960 -0.021 0.000 0.246 222 G C -0.309 174.569 174.900 -0.037 0.000 1.131 222 G CA 0.009 45.071 45.100 -0.063 0.000 0.773 222 G HN 0.108 nan 8.290 nan 0.000 0.544 223 V N 0.527 120.420 119.914 -0.036 0.000 2.607 223 V HA 0.415 4.523 4.120 -0.021 0.000 0.289 223 V C -0.248 175.759 176.094 -0.146 0.000 1.053 223 V CA -0.424 61.799 62.300 -0.129 0.000 0.996 223 V CB 1.477 33.135 31.823 -0.275 0.000 0.995 223 V HN 0.150 nan 8.190 nan 0.000 0.476 224 K N 2.376 122.656 120.400 -0.199 0.000 2.270 224 K HA 0.794 5.102 4.320 -0.021 0.000 0.255 224 K C -0.530 175.948 176.600 -0.203 0.000 0.936 224 K CA -0.189 55.980 56.287 -0.195 0.000 0.809 224 K CB 2.005 34.319 32.500 -0.309 0.000 1.131 224 K HN 0.709 nan 8.250 nan 0.000 0.427 225 S N 0.148 115.789 115.700 -0.099 0.000 2.615 225 S HA 0.605 5.063 4.470 -0.021 0.000 0.269 225 S C -1.164 173.482 174.600 0.076 0.000 1.161 225 S CA -0.706 57.427 58.200 -0.112 0.000 0.817 225 S CB 0.953 64.041 63.200 -0.187 0.000 1.131 225 S HN 0.686 nan 8.310 nan 0.000 0.467 226 T N 0.073 114.658 114.554 0.052 0.000 2.912 226 T HA 0.530 4.867 4.350 -0.021 0.000 0.280 226 T C 1.218 175.993 174.700 0.126 0.000 0.989 226 T CA -0.513 61.666 62.100 0.132 0.000 0.995 226 T CB 0.772 69.660 68.868 0.033 0.000 1.077 226 T HN 0.443 nan 8.240 nan 0.000 0.531 227 I N 0.645 121.297 120.570 0.136 0.000 2.493 227 I HA -0.013 4.145 4.170 -0.021 0.000 0.254 227 I C 2.304 178.487 176.117 0.110 0.000 1.160 227 I CA 1.377 62.758 61.300 0.136 0.000 1.445 227 I CB -0.591 37.505 38.000 0.159 0.000 1.086 227 I HN 0.814 nan 8.210 nan 0.000 0.433 228 E N -0.041 120.108 120.200 -0.084 0.000 2.072 228 E HA -0.208 4.129 4.350 -0.021 0.000 0.191 228 E C 1.638 178.283 176.600 0.075 0.000 0.985 228 E CA 1.389 57.737 56.400 -0.087 0.000 0.801 228 E CB -0.149 29.397 29.700 -0.257 0.000 0.750 228 E HN 0.461 nan 8.360 nan 0.000 0.452 229 D N 0.144 120.566 120.400 0.036 0.000 2.144 229 D HA -0.105 4.522 4.640 -0.021 0.000 0.200 229 D C 1.827 178.216 176.300 0.149 0.000 0.978 229 D CA 0.879 54.907 54.000 0.047 0.000 0.833 229 D CB 0.010 40.765 40.800 -0.075 0.000 0.961 229 D HN 0.065 nan 8.370 nan 0.000 0.470 230 M N 0.305 120.011 119.600 0.175 0.000 2.175 230 M HA 0.007 4.475 4.480 -0.021 0.000 0.264 230 M C 2.217 178.686 176.300 0.282 0.000 1.063 230 M CA 0.655 56.121 55.300 0.278 0.000 1.119 230 M CB -1.061 31.686 32.600 0.246 0.000 1.377 230 M HN -0.023 nan 8.290 nan 0.000 0.415 231 A N -0.068 122.897 122.820 0.243 0.000 1.902 231 A HA -0.196 4.112 4.320 -0.021 0.000 0.217 231 A C 2.383 180.042 177.584 0.124 0.000 1.181 231 A CA 1.889 54.036 52.037 0.185 0.000 0.623 231 A CB -0.698 18.453 19.000 0.253 0.000 0.818 231 A HN 0.466 nan 8.150 nan 0.000 0.443 232 R N -1.362 119.232 120.500 0.156 0.000 2.092 232 R HA -0.159 4.168 4.340 -0.021 0.000 0.231 232 R C 2.139 178.542 176.300 0.172 0.000 1.119 232 R CA 1.475 57.648 56.100 0.122 0.000 0.970 232 R CB -0.380 29.994 30.300 0.123 0.000 0.864 232 R HN 0.833 nan 8.270 nan 0.000 0.440 233 W N 0.442 121.758 121.300 0.027 0.000 2.358 233 W HA -0.199 4.449 4.660 -0.020 0.000 0.303 233 W C 1.388 177.851 176.519 -0.093 0.000 1.208 233 W CA 1.230 58.582 57.345 0.012 0.000 1.274 233 W CB -0.064 29.446 29.460 0.083 0.000 1.138 233 W HN -0.028 nan 8.180 nan 0.000 0.515 234 V N 1.121 120.981 119.914 -0.090 0.000 2.343 234 V HA -0.340 3.767 4.120 -0.021 0.000 0.247 234 V C 2.374 178.143 176.094 -0.543 0.000 1.051 234 V CA 2.442 64.480 62.300 -0.436 0.000 1.036 234 V CB -1.169 30.524 31.823 -0.217 0.000 0.654 234 V HN 0.173 nan 8.190 nan 0.000 0.451 235 Q N 0.448 120.074 119.800 -0.291 0.000 2.170 235 Q HA -0.152 4.175 4.340 -0.021 0.000 0.203 235 Q C 2.276 178.095 176.000 -0.302 0.000 0.976 235 Q CA 2.185 57.826 55.803 -0.270 0.000 0.858 235 Q CB -0.467 28.185 28.738 -0.144 0.000 0.907 235 Q HN 0.624 nan 8.270 nan 0.000 0.433 236 S N 0.404 115.939 115.700 -0.275 0.000 2.383 236 S HA -0.042 4.416 4.470 -0.021 0.000 0.227 236 S C 1.529 175.875 174.600 -0.423 0.000 1.026 236 S CA 1.099 59.144 58.200 -0.259 0.000 0.981 236 S CB -0.250 62.869 63.200 -0.135 0.000 0.818 236 S HN 0.500 nan 8.310 nan 0.000 0.472 237 N N 1.035 119.311 118.700 -0.706 0.000 2.354 237 N HA 0.140 4.868 4.740 -0.021 0.000 0.179 237 N C 1.562 176.579 175.510 -0.822 0.000 1.021 237 N CA 0.487 53.032 53.050 -0.842 0.000 0.887 237 N CB -0.096 37.663 38.487 -1.213 0.000 0.974 237 N HN 0.328 nan 8.380 nan 0.000 0.437 238 L N 0.285 120.998 121.223 -0.851 0.000 2.109 238 L HA -0.028 4.299 4.340 -0.021 0.000 0.207 238 L C 1.064 177.753 176.870 -0.303 0.000 1.086 238 L CA 0.997 55.507 54.840 -0.550 0.000 0.760 238 L CB 0.122 41.909 42.059 -0.454 0.000 0.910 238 L HN -0.058 nan 8.230 nan 0.000 0.437 239 K N -0.346 119.887 120.400 -0.279 0.000 2.954 239 K HA 0.191 4.498 4.320 -0.021 0.000 0.171 239 K C -1.908 174.597 176.600 -0.157 0.000 1.079 239 K CA -1.214 54.964 56.287 -0.182 0.000 0.908 239 K CB 0.953 33.361 32.500 -0.154 0.000 1.142 239 K HN -0.188 nan 8.250 nan 0.000 0.613 240 P HA -0.167 nan 4.420 nan 0.000 0.222 240 P C 0.899 178.153 177.300 -0.077 0.000 1.147 240 P CA 0.921 63.952 63.100 -0.115 0.000 0.790 240 P CB 0.239 31.875 31.700 -0.106 0.000 0.780 241 L N -0.351 120.828 121.223 -0.074 0.000 2.362 241 L HA -0.078 4.249 4.340 -0.021 0.000 0.219 241 L C 1.645 178.485 176.870 -0.049 0.000 1.134 241 L CA 1.071 55.878 54.840 -0.055 0.000 0.807 241 L CB -0.806 41.222 42.059 -0.053 0.000 0.927 241 L HN -0.082 nan 8.230 nan 0.000 0.447 242 D N 0.054 120.419 120.400 -0.059 0.000 2.355 242 D HA 0.144 4.771 4.640 -0.021 0.000 0.218 242 D C 0.812 177.090 176.300 -0.038 0.000 1.004 242 D CA 0.438 54.408 54.000 -0.049 0.000 0.880 242 D CB 0.260 41.025 40.800 -0.059 0.000 0.911 242 D HN 0.234 nan 8.370 nan 0.000 0.528 243 I N 1.787 122.335 120.570 -0.037 0.000 2.416 243 I HA 0.016 4.173 4.170 -0.021 0.000 0.288 243 I C 1.365 177.474 176.117 -0.014 0.000 1.051 243 I CA -0.284 61.004 61.300 -0.020 0.000 1.375 243 I CB 0.856 38.847 38.000 -0.016 0.000 1.407 243 I HN -0.195 nan 8.210 nan 0.000 0.516 244 N N 4.172 122.867 118.700 -0.008 0.000 2.354 244 N HA -0.063 4.665 4.740 -0.021 0.000 0.179 244 N C 0.059 175.566 175.510 -0.005 0.000 1.021 244 N CA 0.662 53.707 53.050 -0.008 0.000 0.887 244 N CB 0.083 38.565 38.487 -0.007 0.000 0.974 244 N HN 0.566 nan 8.380 nan 0.000 0.437 245 E N 1.326 121.526 120.200 0.000 0.000 2.166 245 E HA 0.097 4.434 4.350 -0.021 0.000 0.279 245 E C 0.754 177.355 176.600 0.002 0.000 1.095 245 E CA 0.017 56.417 56.400 0.001 0.000 0.888 245 E CB 0.832 30.535 29.700 0.006 0.000 1.041 245 E HN 0.128 nan 8.360 nan 0.000 0.414 246 K N 1.151 121.550 120.400 -0.001 0.000 2.044 246 K HA -0.198 4.109 4.320 -0.021 0.000 0.210 246 K C 1.911 178.513 176.600 0.005 0.000 1.049 246 K CA 1.960 58.246 56.287 -0.001 0.000 0.927 246 K CB -0.240 32.258 32.500 -0.002 0.000 0.713 246 K HN 0.584 nan 8.250 nan 0.000 0.443 247 T N -0.105 114.452 114.554 0.005 0.000 2.951 247 T HA -0.068 4.269 4.350 -0.021 0.000 0.268 247 T C 1.820 176.532 174.700 0.021 0.000 1.073 247 T CA 0.670 62.777 62.100 0.011 0.000 1.134 247 T CB -0.125 68.745 68.868 0.004 0.000 0.884 247 T HN 0.047 nan 8.240 nan 0.000 0.479 248 L N 1.128 122.364 121.223 0.022 0.000 2.095 248 L HA 0.155 4.483 4.340 -0.021 0.000 0.204 248 L C 2.791 179.683 176.870 0.036 0.000 1.080 248 L CA 1.733 56.597 54.840 0.041 0.000 0.759 248 L CB -1.003 41.084 42.059 0.047 0.000 0.914 248 L HN 0.376 nan 8.230 nan 0.000 0.439 249 Q N -0.762 119.047 119.800 0.016 0.000 2.061 249 Q HA -0.317 4.011 4.340 -0.021 0.000 0.204 249 Q C 2.296 178.300 176.000 0.007 0.000 0.984 249 Q CA 2.349 58.153 55.803 0.000 0.000 0.846 249 Q CB -0.282 28.450 28.738 -0.010 0.000 0.902 249 Q HN 0.718 nan 8.270 nan 0.000 0.421 250 Q N -0.808 119.002 119.800 0.015 0.000 2.119 250 Q HA -0.123 4.205 4.340 -0.021 0.000 0.201 250 Q C 1.948 177.976 176.000 0.047 0.000 0.972 250 Q CA 1.434 57.251 55.803 0.023 0.000 0.847 250 Q CB -0.326 28.426 28.738 0.023 0.000 0.903 250 Q HN 0.550 nan 8.270 nan 0.000 0.433 251 G N 1.035 109.870 108.800 0.058 0.000 2.418 251 G HA2 -0.233 3.715 3.960 -0.021 0.000 0.217 251 G HA3 -0.233 3.715 3.960 -0.021 0.000 0.217 251 G C 1.388 176.356 174.900 0.113 0.000 1.158 251 G CA 0.830 45.985 45.100 0.092 0.000 0.771 251 G HN 0.363 nan 8.290 nan 0.000 0.545 252 I N 0.242 120.860 120.570 0.081 0.000 2.226 252 I HA -0.224 3.933 4.170 -0.021 0.000 0.245 252 I C 3.027 179.178 176.117 0.057 0.000 1.100 252 I CA 1.207 62.544 61.300 0.063 0.000 1.374 252 I CB -0.265 37.718 38.000 -0.029 0.000 1.057 252 I HN 0.244 nan 8.210 nan 0.000 0.413 253 Q N 0.455 120.274 119.800 0.031 0.000 2.084 253 Q HA -0.176 4.151 4.340 -0.021 0.000 0.202 253 Q C 2.364 178.400 176.000 0.061 0.000 0.978 253 Q CA 1.356 57.171 55.803 0.020 0.000 0.844 253 Q CB -0.130 28.608 28.738 0.000 0.000 0.898 253 Q HN 0.524 nan 8.270 nan 0.000 0.426 254 L N -0.043 121.241 121.223 0.101 0.000 2.141 254 L HA -0.129 4.199 4.340 -0.021 0.000 0.209 254 L C 2.370 179.398 176.870 0.263 0.000 1.094 254 L CA 0.775 55.715 54.840 0.166 0.000 0.763 254 L CB -0.447 41.717 42.059 0.175 0.000 0.908 254 L HN 0.205 nan 8.230 nan 0.000 0.437 255 A N -0.751 122.220 122.820 0.251 0.000 2.066 255 A HA -0.158 4.149 4.320 -0.021 0.000 0.218 255 A C 2.028 179.843 177.584 0.384 0.000 1.157 255 A CA 1.029 53.270 52.037 0.340 0.000 0.670 255 A CB -0.218 19.012 19.000 0.384 0.000 0.804 255 A HN 0.495 nan 8.150 nan 0.000 0.453 256 Q N 0.031 119.973 119.800 0.236 0.000 2.319 256 Q HA 0.188 4.515 4.340 -0.021 0.000 0.202 256 Q C -0.055 175.975 176.000 0.051 0.000 0.896 256 Q CA -0.279 55.599 55.803 0.124 0.000 0.942 256 Q CB 0.408 29.143 28.738 -0.005 0.000 1.083 256 Q HN 0.484 nan 8.270 nan 0.000 0.510 257 S N 0.880 116.604 115.700 0.041 0.000 2.603 257 S HA 0.275 4.732 4.470 -0.021 0.000 0.268 257 S C 0.071 174.518 174.600 -0.254 0.000 1.317 257 S CA -0.328 57.752 58.200 -0.199 0.000 1.012 257 S CB 0.679 63.640 63.200 -0.399 0.000 0.926 257 S HN 0.213 nan 8.310 nan 0.000 0.539 258 R N 1.161 121.462 120.500 -0.333 0.000 2.215 258 R HA 0.271 4.599 4.340 -0.021 0.000 0.336 258 R C -0.451 175.686 176.300 -0.272 0.000 0.996 258 R CA -0.163 55.856 56.100 -0.135 0.000 0.847 258 R CB 0.504 30.729 30.300 -0.125 0.000 1.127 258 R HN 0.694 nan 8.270 nan 0.000 0.465 259 Y N 0.629 120.942 120.300 0.022 0.000 2.479 259 Y HA 0.162 4.700 4.550 -0.021 0.000 0.283 259 Y C 0.112 175.713 175.900 -0.497 0.000 1.109 259 Y CA 0.245 58.198 58.100 -0.245 0.000 1.239 259 Y CB 0.609 38.934 38.460 -0.225 0.000 1.108 259 Y HN 0.463 nan 8.280 nan 0.000 0.548 260 W N -0.254 121.219 121.300 0.287 0.000 3.167 260 W HA 0.552 5.199 4.660 -0.021 0.000 0.324 260 W C -0.948 175.672 176.519 0.168 0.000 1.230 260 W CA -0.981 56.485 57.345 0.202 0.000 1.184 260 W CB 1.168 30.735 29.460 0.179 0.000 1.414 260 W HN -0.459 nan 8.180 nan 0.000 0.551 261 Q N 0.973 120.962 119.800 0.314 0.000 2.356 261 Q HA 0.707 5.034 4.340 -0.021 0.000 0.270 261 Q C -1.251 174.764 176.000 0.025 0.000 1.058 261 Q CA -0.427 55.388 55.803 0.019 0.000 0.802 261 Q CB 2.180 30.850 28.738 -0.112 0.000 1.303 261 Q HN 0.452 nan 8.270 nan 0.000 0.444 262 T N 3.127 117.647 114.554 -0.057 0.000 2.930 262 T HA 0.546 4.884 4.350 -0.021 0.000 0.313 262 T C 0.183 174.834 174.700 -0.081 0.000 1.019 262 T CA 0.224 62.303 62.100 -0.035 0.000 1.004 262 T CB 1.037 69.908 68.868 0.005 0.000 0.987 262 T HN 1.019 nan 8.240 nan 0.000 0.456 263 G N 3.926 112.680 108.800 -0.078 0.000 2.591 263 G HA2 -0.290 3.658 3.960 -0.021 0.000 0.298 263 G HA3 -0.290 3.658 3.960 -0.021 0.000 0.298 263 G C 0.423 175.247 174.900 -0.126 0.000 1.195 263 G CA 0.543 45.598 45.100 -0.076 0.000 0.989 263 G HN 0.627 nan 8.290 nan 0.000 0.551 264 D N 1.289 121.631 120.400 -0.098 0.000 2.339 264 D HA 0.233 4.860 4.640 -0.021 0.000 0.217 264 D C 1.342 177.566 176.300 -0.126 0.000 1.050 264 D CA 1.143 55.087 54.000 -0.092 0.000 0.856 264 D CB 0.080 40.867 40.800 -0.023 0.000 0.922 264 D HN 0.589 nan 8.370 nan 0.000 0.518 265 M N -0.858 118.651 119.600 -0.153 0.000 2.537 265 M HA 0.520 4.987 4.480 -0.021 0.000 0.324 265 M C -1.343 174.833 176.300 -0.206 0.000 1.187 265 M CA -0.660 54.613 55.300 -0.045 0.000 0.993 265 M CB 1.391 34.052 32.600 0.102 0.000 1.666 265 M HN -0.277 nan 8.290 nan 0.000 0.461 266 Y N 0.288 120.705 120.300 0.195 0.000 2.409 266 Y HA 0.606 5.143 4.550 -0.021 0.000 0.343 266 Y C -0.556 175.508 175.900 0.275 0.000 0.973 266 Y CA -0.615 57.612 58.100 0.212 0.000 1.064 266 Y CB 1.922 40.473 38.460 0.152 0.000 1.207 266 Y HN 0.714 nan 8.280 nan 0.000 0.452 267 Q N 1.857 121.942 119.800 0.475 0.000 2.303 267 Q HA 0.604 4.932 4.340 -0.021 0.000 0.257 267 Q C -0.083 176.223 176.000 0.510 0.000 0.941 267 Q CA -0.286 55.802 55.803 0.475 0.000 0.931 267 Q CB 1.332 30.373 28.738 0.506 0.000 1.215 267 Q HN 0.893 nan 8.270 nan 0.000 0.437 268 G N 2.759 111.833 108.800 0.456 0.000 2.782 268 G HA2 0.490 4.438 3.960 -0.021 0.000 0.201 268 G HA3 0.490 4.438 3.960 -0.021 0.000 0.201 268 G C -0.925 174.156 174.900 0.302 0.000 1.374 268 G CA -0.828 44.566 45.100 0.489 0.000 1.039 268 G HN 0.593 nan 8.290 nan 0.000 0.576 269 L N 1.124 122.495 121.223 0.247 0.000 2.270 269 L HA 0.456 4.784 4.340 -0.021 0.000 0.286 269 L C 1.363 178.296 176.870 0.106 0.000 1.059 269 L CA 0.405 55.265 54.840 0.034 0.000 0.839 269 L CB 0.509 42.573 42.059 0.009 0.000 1.221 269 L HN 1.040 nan 8.230 nan 0.000 0.431 270 G N 2.139 110.980 108.800 0.069 0.000 4.039 270 G HA2 -0.304 3.643 3.960 -0.021 0.000 0.220 270 G HA3 -0.304 3.643 3.960 -0.021 0.000 0.220 270 G C 0.012 174.962 174.900 0.083 0.000 1.391 270 G CA -0.192 44.940 45.100 0.052 0.000 0.920 270 G HN 0.513 nan 8.290 nan 0.000 0.599 271 W N 2.319 123.745 121.300 0.211 0.000 2.137 271 W HA 0.580 5.228 4.660 -0.020 0.000 0.344 271 W C 0.838 177.490 176.519 0.222 0.000 1.286 271 W CA -0.181 57.275 57.345 0.185 0.000 1.240 271 W CB 0.421 29.964 29.460 0.138 0.000 1.141 271 W HN 0.349 nan 8.180 nan 0.000 0.579 272 E N 1.342 121.864 120.200 0.536 0.000 2.277 272 E HA 0.642 4.979 4.350 -0.021 0.000 0.266 272 E C -0.900 175.992 176.600 0.486 0.000 0.901 272 E CA -1.173 55.512 56.400 0.474 0.000 0.782 272 E CB 1.880 31.835 29.700 0.424 0.000 1.228 272 E HN 0.177 nan 8.360 nan 0.000 0.424 273 M N 1.513 121.364 119.600 0.420 0.000 2.531 273 M HA 0.463 4.930 4.480 -0.021 0.000 0.286 273 M C -1.686 174.846 176.300 0.387 0.000 1.232 273 M CA -0.313 55.177 55.300 0.317 0.000 0.877 273 M CB 1.833 34.545 32.600 0.186 0.000 1.726 273 M HN 0.307 nan 8.290 nan 0.000 0.463 274 L N 0.498 121.919 121.223 0.329 0.000 2.371 274 L HA 0.576 4.904 4.340 -0.021 0.000 0.262 274 L C -0.782 176.269 176.870 0.303 0.000 1.006 274 L CA -0.695 54.348 54.840 0.338 0.000 0.818 274 L CB 1.918 44.105 42.059 0.214 0.000 1.354 274 L HN 0.553 nan 8.230 nan 0.000 0.415 275 D N 0.827 121.398 120.400 0.285 0.000 2.414 275 D HA 0.007 4.635 4.640 -0.021 0.000 0.242 275 D C -0.985 175.471 176.300 0.260 0.000 1.129 275 D CA 0.187 54.313 54.000 0.210 0.000 0.885 275 D CB 1.251 42.145 40.800 0.156 0.000 1.198 275 D HN 0.351 nan 8.370 nan 0.000 0.437 276 W N 4.348 125.698 121.300 0.083 0.000 2.469 276 W HA 0.278 4.925 4.660 -0.021 0.000 0.320 276 W C -2.270 174.288 176.519 0.066 0.000 1.086 276 W CA -1.815 55.590 57.345 0.101 0.000 1.211 276 W CB 1.406 30.939 29.460 0.121 0.000 1.298 276 W HN 0.236 nan 8.180 nan 0.000 0.525 277 P HA 0.275 nan 4.420 nan 0.000 0.274 277 P C -1.375 175.628 177.300 -0.496 0.000 1.231 277 P CA -0.048 62.426 63.100 -1.042 0.000 0.790 277 P CB 2.497 33.716 31.700 -0.802 0.000 0.951 278 V N 1.707 121.300 119.914 -0.535 0.000 3.077 278 V HA 0.337 4.445 4.120 -0.021 0.000 0.299 278 V C -1.296 174.683 176.094 -0.192 0.000 1.276 278 V CA -0.877 61.288 62.300 -0.226 0.000 0.993 278 V CB 2.364 34.140 31.823 -0.079 0.000 1.076 278 V HN 0.552 nan 8.190 nan 0.000 0.434 279 N N 5.697 124.221 118.700 -0.294 0.000 2.495 279 N HA 0.514 5.241 4.740 -0.021 0.000 0.280 279 N C -2.018 173.086 175.510 -0.678 0.000 1.168 279 N CA -1.640 51.063 53.050 -0.577 0.000 0.978 279 N CB 1.618 39.818 38.487 -0.479 0.000 1.191 279 N HN 0.460 nan 8.380 nan 0.000 0.497 280 P HA -0.137 nan 4.420 nan 0.000 0.216 280 P C 0.367 177.451 177.300 -0.361 0.000 1.150 280 P CA 1.367 64.090 63.100 -0.628 0.000 0.837 280 P CB 0.415 31.757 31.700 -0.597 0.000 0.786 281 D N -0.310 119.891 120.400 -0.332 0.000 2.117 281 D HA -0.092 4.535 4.640 -0.021 0.000 0.197 281 D C 2.074 178.273 176.300 -0.169 0.000 0.987 281 D CA 1.218 55.093 54.000 -0.210 0.000 0.829 281 D CB -0.544 40.144 40.800 -0.187 0.000 0.961 281 D HN 0.147 nan 8.370 nan 0.000 0.460 282 S N 0.328 115.912 115.700 -0.193 0.000 2.402 282 S HA -0.031 4.427 4.470 -0.021 0.000 0.229 282 S C 2.192 176.723 174.600 -0.115 0.000 1.021 282 S CA 0.293 58.410 58.200 -0.138 0.000 0.974 282 S CB 0.018 63.135 63.200 -0.138 0.000 0.800 282 S HN 0.259 nan 8.310 nan 0.000 0.484 283 I N 1.097 121.565 120.570 -0.171 0.000 2.252 283 I HA -0.145 4.013 4.170 -0.021 0.000 0.245 283 I C 1.950 178.070 176.117 0.005 0.000 1.102 283 I CA 1.092 62.319 61.300 -0.123 0.000 1.385 283 I CB -0.333 37.495 38.000 -0.286 0.000 1.064 283 I HN 0.239 nan 8.210 nan 0.000 0.414 284 I N 0.860 121.405 120.570 -0.040 0.000 2.179 284 I HA -0.292 3.866 4.170 -0.021 0.000 0.242 284 I C 2.087 178.202 176.117 -0.003 0.000 1.088 284 I CA 1.354 62.648 61.300 -0.009 0.000 1.357 284 I CB -0.498 37.471 38.000 -0.051 0.000 1.051 284 I HN 0.286 nan 8.210 nan 0.000 0.409 285 N N 0.804 119.486 118.700 -0.029 0.000 2.396 285 N HA -0.054 4.673 4.740 -0.021 0.000 0.180 285 N C 1.483 176.991 175.510 -0.003 0.000 1.028 285 N CA 1.208 54.245 53.050 -0.023 0.000 0.893 285 N CB -0.193 38.270 38.487 -0.041 0.000 0.967 285 N HN 0.369 nan 8.380 nan 0.000 0.440 286 G N 0.068 108.876 108.800 0.015 0.000 3.702 286 G HA2 0.281 4.228 3.960 -0.021 0.000 0.288 286 G HA3 0.281 4.228 3.960 -0.021 0.000 0.288 286 G C 0.001 174.972 174.900 0.119 0.000 1.193 286 G CA -0.066 45.061 45.100 0.044 0.000 0.952 286 G HN 0.299 nan 8.290 nan 0.000 0.544 287 S N -1.871 113.894 115.700 0.109 0.000 2.672 287 S HA 0.309 4.766 4.470 -0.021 0.000 0.271 287 S C -0.537 174.072 174.600 0.016 0.000 1.171 287 S CA -0.687 57.599 58.200 0.142 0.000 0.817 287 S CB 1.318 64.712 63.200 0.323 0.000 1.150 287 S HN -0.109 nan 8.310 nan 0.000 0.478 288 D N 0.731 121.082 120.400 -0.082 0.000 2.336 288 D HA 0.252 4.880 4.640 -0.021 0.000 0.229 288 D C 1.641 177.851 176.300 -0.151 0.000 1.061 288 D CA 0.792 54.656 54.000 -0.227 0.000 0.875 288 D CB -0.043 40.398 40.800 -0.598 0.000 0.904 288 D HN 0.632 nan 8.370 nan 0.000 0.525 289 A N 1.179 123.969 122.820 -0.050 0.000 2.119 289 A HA -0.092 4.216 4.320 -0.021 0.000 0.216 289 A C 1.237 178.798 177.584 -0.039 0.000 1.152 289 A CA 0.240 52.258 52.037 -0.031 0.000 0.708 289 A CB -0.299 18.720 19.000 0.032 0.000 0.805 289 A HN 0.230 nan 8.150 nan 0.000 0.460 290 K N -0.252 120.129 120.400 -0.031 0.000 2.276 290 K HA 0.198 4.505 4.320 -0.021 0.000 0.259 290 K C 0.372 176.954 176.600 -0.030 0.000 1.001 290 K CA -0.486 55.784 56.287 -0.028 0.000 0.927 290 K CB 0.497 32.985 32.500 -0.021 0.000 0.969 290 K HN -0.025 nan 8.250 nan 0.000 0.490 291 I N 0.715 121.273 120.570 -0.021 0.000 2.315 291 I HA -0.115 4.042 4.170 -0.021 0.000 0.248 291 I C 1.313 177.427 176.117 -0.005 0.000 1.117 291 I CA 0.811 62.103 61.300 -0.013 0.000 1.404 291 I CB -1.669 36.326 38.000 -0.008 0.000 1.071 291 I HN 0.782 nan 8.210 nan 0.000 0.419 292 A N 1.531 124.349 122.820 -0.003 0.000 2.371 292 A HA 0.383 4.691 4.320 -0.021 0.000 0.257 292 A C -0.084 177.507 177.584 0.012 0.000 1.089 292 A CA -0.334 51.707 52.037 0.007 0.000 0.794 292 A CB 0.325 19.330 19.000 0.008 0.000 1.029 292 A HN 0.312 nan 8.150 nan 0.000 0.488 293 L N 2.413 123.653 121.223 0.029 0.000 2.260 293 L HA 0.663 4.990 4.340 -0.021 0.000 0.289 293 L C 0.092 176.997 176.870 0.058 0.000 1.057 293 L CA -0.011 54.858 54.840 0.048 0.000 0.811 293 L CB 0.728 42.825 42.059 0.064 0.000 1.184 293 L HN 0.720 nan 8.230 nan 0.000 0.429 294 A N 4.753 127.607 122.820 0.057 0.000 2.343 294 A HA 0.840 5.147 4.320 -0.021 0.000 0.316 294 A C -0.331 177.295 177.584 0.070 0.000 1.104 294 A CA -0.320 51.749 52.037 0.054 0.000 0.768 294 A CB 1.356 20.368 19.000 0.021 0.000 1.213 294 A HN 0.965 nan 8.150 nan 0.000 0.456 295 A N 3.350 126.216 122.820 0.078 0.000 2.276 295 A HA 0.689 4.996 4.320 -0.021 0.000 0.300 295 A C -0.019 177.505 177.584 -0.100 0.000 1.235 295 A CA -0.496 51.562 52.037 0.035 0.000 0.867 295 A CB 0.235 19.324 19.000 0.148 0.000 1.137 295 A HN 0.661 nan 8.150 nan 0.000 0.527 296 R N 2.850 123.259 120.500 -0.151 0.000 2.513 296 R HA 0.424 4.752 4.340 -0.021 0.000 0.301 296 R C -3.199 172.975 176.300 -0.211 0.000 0.968 296 R CA -2.212 53.801 56.100 -0.145 0.000 0.872 296 R CB 1.616 31.875 30.300 -0.068 0.000 1.177 296 R HN 0.396 nan 8.270 nan 0.000 0.444 297 P HA 0.029 nan 4.420 nan 0.000 0.268 297 P C -0.301 176.934 177.300 -0.109 0.000 1.205 297 P CA -0.231 62.747 63.100 -0.204 0.000 0.771 297 P CB 0.727 32.334 31.700 -0.155 0.000 0.858 298 V N 0.005 119.867 119.914 -0.086 0.000 2.815 298 V HA 0.611 4.719 4.120 -0.021 0.000 0.314 298 V C -0.364 175.838 176.094 0.180 0.000 1.064 298 V CA -1.092 61.236 62.300 0.047 0.000 0.952 298 V CB 2.083 33.913 31.823 0.012 0.000 1.020 298 V HN 0.325 nan 8.190 nan 0.000 0.439 299 K N 2.297 122.853 120.400 0.260 0.000 2.206 299 K HA 0.788 5.095 4.320 -0.021 0.000 0.264 299 K C -0.019 176.810 176.600 0.382 0.000 0.967 299 K CA -0.362 56.079 56.287 0.258 0.000 0.844 299 K CB 1.663 34.247 32.500 0.140 0.000 1.099 299 K HN 1.207 nan 8.250 nan 0.000 0.441 300 A N 4.877 127.886 122.820 0.314 0.000 2.425 300 A HA 0.287 4.595 4.320 -0.021 0.000 0.249 300 A C -0.121 177.413 177.584 -0.084 0.000 1.084 300 A CA -0.260 51.734 52.037 -0.071 0.000 0.781 300 A CB -0.052 18.868 19.000 -0.134 0.000 1.019 300 A HN 0.793 nan 8.150 nan 0.000 0.490 301 I N 2.531 122.980 120.570 -0.202 0.000 2.337 301 I HA 0.204 4.361 4.170 -0.021 0.000 0.285 301 I C -0.241 175.780 176.117 -0.161 0.000 1.041 301 I CA 0.075 61.311 61.300 -0.108 0.000 1.199 301 I CB 1.202 39.162 38.000 -0.066 0.000 1.370 301 I HN 0.521 nan 8.210 nan 0.000 0.470 302 T N 6.560 121.054 114.554 -0.100 0.000 2.874 302 T HA 0.404 4.742 4.350 -0.021 0.000 0.321 302 T C -1.715 172.947 174.700 -0.062 0.000 1.075 302 T CA -0.963 61.084 62.100 -0.088 0.000 0.966 302 T CB 0.759 69.593 68.868 -0.056 0.000 1.001 302 T HN 0.447 nan 8.240 nan 0.000 0.476 303 P HA 0.517 nan 4.420 nan 0.000 0.280 303 P C -3.028 174.185 177.300 -0.145 0.000 1.272 303 P CA -2.074 60.969 63.100 -0.094 0.000 0.819 303 P CB 0.041 31.701 31.700 -0.068 0.000 1.122 304 P HA 0.064 nan 4.420 nan 0.000 0.266 304 P C -0.314 176.822 177.300 -0.274 0.000 1.195 304 P CA 0.428 63.318 63.100 -0.350 0.000 0.768 304 P CB -0.023 31.272 31.700 -0.675 0.000 0.838 305 T N 5.331 119.732 114.554 -0.255 0.000 2.851 305 T HA 0.250 4.587 4.350 -0.021 0.000 0.298 305 T C -2.121 172.454 174.700 -0.208 0.000 0.977 305 T CA -1.061 60.920 62.100 -0.198 0.000 1.126 305 T CB -0.069 68.683 68.868 -0.193 0.000 0.916 305 T HN 0.267 nan 8.240 nan 0.000 0.529 306 P HA 0.208 nan 4.420 nan 0.000 0.270 306 P C -0.512 176.713 177.300 -0.125 0.000 1.223 306 P CA -0.480 62.543 63.100 -0.129 0.000 0.785 306 P CB 0.298 31.943 31.700 -0.091 0.000 0.923 307 A N 2.278 125.037 122.820 -0.101 0.000 2.592 307 A HA 0.023 4.330 4.320 -0.021 0.000 0.250 307 A C 0.177 177.701 177.584 -0.100 0.000 1.017 307 A CA 0.332 52.313 52.037 -0.094 0.000 0.794 307 A CB -0.888 18.070 19.000 -0.070 0.000 0.917 307 A HN 0.366 nan 8.150 nan 0.000 0.515 308 V N 6.238 126.082 119.914 -0.116 0.000 2.406 308 V HA 0.121 4.229 4.120 -0.021 0.000 0.272 308 V C 1.590 177.635 176.094 -0.082 0.000 1.043 308 V CA -0.352 61.885 62.300 -0.105 0.000 0.915 308 V CB 0.923 32.664 31.823 -0.137 0.000 0.988 308 V HN 1.061 nan 8.190 nan 0.000 0.466 309 R N 3.723 124.186 120.500 -0.062 0.000 2.083 309 R HA -0.081 4.246 4.340 -0.021 0.000 0.237 309 R C 1.306 177.586 176.300 -0.034 0.000 1.137 309 R CA 1.539 57.607 56.100 -0.053 0.000 0.951 309 R CB -0.160 30.114 30.300 -0.043 0.000 0.851 309 R HN 0.734 nan 8.270 nan 0.000 0.434 310 A N 1.864 124.689 122.820 0.009 0.000 3.037 310 A HA 0.244 4.551 4.320 -0.021 0.000 0.272 310 A C -0.536 177.126 177.584 0.130 0.000 1.723 310 A CA 0.090 52.184 52.037 0.095 0.000 1.413 310 A CB 0.031 19.108 19.000 0.128 0.000 1.112 310 A HN 0.079 nan 8.150 nan 0.000 0.606 311 S N 0.640 116.377 115.700 0.063 0.000 2.570 311 S HA 0.507 4.965 4.470 -0.021 0.000 0.286 311 S C -0.942 173.686 174.600 0.047 0.000 1.099 311 S CA -0.581 57.667 58.200 0.080 0.000 0.913 311 S CB 1.190 64.356 63.200 -0.056 0.000 1.085 311 S HN 0.699 nan 8.310 nan 0.000 0.480 312 W N 4.127 125.408 121.300 -0.033 0.000 2.311 312 W HA 0.535 5.182 4.660 -0.022 0.000 0.317 312 W C -1.776 174.578 176.519 -0.275 0.000 1.065 312 W CA -0.479 56.773 57.345 -0.154 0.000 1.364 312 W CB 0.475 29.969 29.460 0.057 0.000 1.233 312 W HN 0.328 nan 8.180 nan 0.000 0.409 313 V N 7.644 127.106 119.914 -0.753 0.000 2.398 313 V HA 0.396 4.504 4.120 -0.021 0.000 0.286 313 V C -0.008 175.666 176.094 -0.699 0.000 1.026 313 V CA -0.267 61.553 62.300 -0.800 0.000 0.868 313 V CB 1.187 32.019 31.823 -1.651 0.000 0.982 313 V HN 0.669 nan 8.190 nan 0.000 0.443 314 H N 2.575 121.534 119.070 -0.184 0.000 2.948 314 H HA 0.902 5.445 4.556 -0.021 0.000 0.315 314 H C -1.262 174.269 175.328 0.339 0.000 1.360 314 H CA -1.294 54.751 56.048 -0.006 0.000 1.125 314 H CB 2.186 31.946 29.762 -0.004 0.000 1.844 314 H HN 0.435 nan 8.280 nan 0.000 0.529 315 K N 0.867 121.305 120.400 0.064 0.000 2.570 315 K HA 0.311 4.619 4.320 -0.021 0.000 0.256 315 K C -1.653 174.978 176.600 0.052 0.000 0.939 315 K CA -0.332 55.950 56.287 -0.009 0.000 0.833 315 K CB 2.684 35.183 32.500 -0.000 0.000 1.318 315 K HN 0.796 nan 8.250 nan 0.000 0.433 316 T N 1.427 116.060 114.554 0.131 0.000 2.929 316 T HA 0.855 5.192 4.350 -0.021 0.000 0.284 316 T C -0.512 174.282 174.700 0.158 0.000 1.014 316 T CA -0.164 62.101 62.100 0.274 0.000 1.051 316 T CB 0.908 69.907 68.868 0.219 0.000 1.028 316 T HN 0.671 nan 8.240 nan 0.000 0.485 317 G N 0.925 109.831 108.800 0.176 0.000 2.659 317 G HA2 0.773 4.721 3.960 -0.021 0.000 0.296 317 G HA3 0.773 4.721 3.960 -0.021 0.000 0.296 317 G C -1.558 173.437 174.900 0.158 0.000 1.369 317 G CA -0.350 44.851 45.100 0.169 0.000 0.937 317 G HN 1.002 nan 8.290 nan 0.000 0.485 318 A N 0.331 123.244 122.820 0.154 0.000 2.594 318 A HA 0.966 5.274 4.320 -0.021 0.000 0.295 318 A C -0.033 177.640 177.584 0.148 0.000 1.071 318 A CA 0.062 52.193 52.037 0.157 0.000 0.685 318 A CB 1.665 20.725 19.000 0.099 0.000 1.285 318 A HN 1.791 nan 8.150 nan 0.000 0.405 319 T N -2.062 112.615 114.554 0.205 0.000 2.773 319 T HA 0.634 4.972 4.350 -0.021 0.000 0.278 319 T C 1.300 176.107 174.700 0.179 0.000 1.011 319 T CA 0.150 62.350 62.100 0.166 0.000 1.014 319 T CB 1.017 70.030 68.868 0.242 0.000 1.293 319 T HN 1.544 nan 8.240 nan 0.000 0.554 320 G N -0.392 108.497 108.800 0.149 0.000 2.450 320 G HA2 0.158 4.106 3.960 -0.021 0.000 0.220 320 G HA3 0.158 4.106 3.960 -0.021 0.000 0.220 320 G C 1.144 176.136 174.900 0.154 0.000 1.130 320 G CA 0.602 45.777 45.100 0.126 0.000 0.760 320 G HN 1.166 nan 8.290 nan 0.000 0.557 321 G N -1.357 107.585 108.800 0.236 0.000 3.324 321 G HA2 0.484 4.431 3.960 -0.021 0.000 0.251 321 G HA3 0.484 4.431 3.960 -0.021 0.000 0.251 321 G C -0.421 174.472 174.900 -0.011 0.000 1.072 321 G CA -0.453 44.706 45.100 0.098 0.000 0.787 321 G HN 0.189 nan 8.290 nan 0.000 0.537 322 F N -0.601 119.479 119.950 0.217 0.000 2.599 322 F HA 0.702 5.216 4.527 -0.022 0.000 0.311 322 F C 0.275 176.215 175.800 0.232 0.000 1.076 322 F CA -1.090 57.078 58.000 0.280 0.000 0.937 322 F CB 2.452 41.639 39.000 0.313 0.000 1.282 322 F HN 0.009 nan 8.300 nan 0.000 0.460 323 G N 0.813 109.891 108.800 0.463 0.000 2.723 323 G HA2 0.580 4.527 3.960 -0.021 0.000 0.295 323 G HA3 0.580 4.527 3.960 -0.021 0.000 0.295 323 G C -1.661 173.417 174.900 0.297 0.000 1.464 323 G CA -0.602 44.658 45.100 0.266 0.000 1.012 323 G HN 0.553 nan 8.290 nan 0.000 0.522 324 S N 0.322 116.167 115.700 0.243 0.000 2.599 324 S HA 0.798 5.255 4.470 -0.021 0.000 0.294 324 S C -1.650 173.141 174.600 0.317 0.000 1.094 324 S CA -0.653 57.704 58.200 0.261 0.000 0.931 324 S CB 2.037 65.379 63.200 0.238 0.000 1.093 324 S HN 0.669 nan 8.310 nan 0.000 0.488 325 Y N 1.054 121.455 120.300 0.168 0.000 2.482 325 Y HA 0.542 5.079 4.550 -0.021 0.000 0.334 325 Y C -1.586 174.450 175.900 0.228 0.000 1.091 325 Y CA -0.946 57.266 58.100 0.187 0.000 1.027 325 Y CB 1.304 39.879 38.460 0.190 0.000 1.306 325 Y HN 0.611 nan 8.280 nan 0.000 0.446 326 V N 2.036 121.740 119.914 -0.349 0.000 2.668 326 V HA 1.049 5.157 4.120 -0.021 0.000 0.304 326 V C -1.109 174.775 176.094 -0.350 0.000 1.071 326 V CA -0.359 61.861 62.300 -0.134 0.000 0.894 326 V CB 0.961 32.928 31.823 0.241 0.000 1.008 326 V HN 1.273 nan 8.190 nan 0.000 0.425 327 A N 4.984 127.599 122.820 -0.343 0.000 2.475 327 A HA 1.080 5.388 4.320 -0.021 0.000 0.301 327 A C -1.065 176.231 177.584 -0.479 0.000 1.059 327 A CA -0.627 51.038 52.037 -0.620 0.000 0.710 327 A CB 1.937 20.369 19.000 -0.947 0.000 1.288 327 A HN 2.141 nan 8.150 nan 0.000 0.408 328 F N -0.847 118.632 119.950 -0.785 0.000 2.668 328 F HA 0.820 5.334 4.527 -0.021 0.000 0.309 328 F C -1.445 173.970 175.800 -0.641 0.000 1.117 328 F CA -1.204 56.413 58.000 -0.637 0.000 0.951 328 F CB 1.317 40.012 39.000 -0.508 0.000 1.323 328 F HN 0.311 nan 8.300 nan 0.000 0.451 329 I N 2.556 122.918 120.570 -0.347 0.000 2.466 329 I HA 0.307 4.464 4.170 -0.021 0.000 0.279 329 I C -2.150 173.852 176.117 -0.191 0.000 1.033 329 I CA -1.883 59.181 61.300 -0.395 0.000 1.123 329 I CB 1.890 39.518 38.000 -0.620 0.000 1.237 329 I HN 0.386 nan 8.210 nan 0.000 0.460 330 P HA -0.237 nan 4.420 nan 0.000 0.216 330 P C 1.253 178.494 177.300 -0.098 0.000 1.153 330 P CA 1.455 64.518 63.100 -0.062 0.000 0.858 330 P CB 0.165 31.838 31.700 -0.046 0.000 0.789 331 E N -0.597 119.547 120.200 -0.094 0.000 2.338 331 E HA -0.133 4.204 4.350 -0.021 0.000 0.197 331 E C 1.303 177.850 176.600 -0.088 0.000 1.007 331 E CA 0.977 57.335 56.400 -0.071 0.000 0.849 331 E CB -0.518 29.165 29.700 -0.027 0.000 0.774 331 E HN 0.087 nan 8.360 nan 0.000 0.506 332 K N 0.476 120.795 120.400 -0.135 0.000 2.358 332 K HA 0.058 4.365 4.320 -0.021 0.000 0.197 332 K C -0.155 176.338 176.600 -0.179 0.000 1.025 332 K CA 0.210 56.407 56.287 -0.150 0.000 1.104 332 K CB 0.575 32.964 32.500 -0.185 0.000 0.855 332 K HN 0.081 nan 8.250 nan 0.000 0.531 333 E N 0.500 120.601 120.200 -0.164 0.000 2.586 333 E HA -0.228 4.109 4.350 -0.021 0.000 0.259 333 E C -0.411 176.084 176.600 -0.175 0.000 1.107 333 E CA 0.634 56.932 56.400 -0.169 0.000 0.754 333 E CB -2.301 27.294 29.700 -0.175 0.000 1.335 333 E HN 0.318 nan 8.360 nan 0.000 0.411 334 L N -0.566 120.555 121.223 -0.169 0.000 2.342 334 L HA 0.840 5.167 4.340 -0.021 0.000 0.271 334 L C 0.821 177.615 176.870 -0.126 0.000 1.008 334 L CA -0.295 54.465 54.840 -0.133 0.000 0.818 334 L CB 2.177 44.147 42.059 -0.148 0.000 1.296 334 L HN 0.150 nan 8.230 nan 0.000 0.427 335 G N 1.836 110.589 108.800 -0.077 0.000 2.623 335 G HA2 0.664 4.612 3.960 -0.021 0.000 0.290 335 G HA3 0.664 4.612 3.960 -0.021 0.000 0.290 335 G C -2.223 172.668 174.900 -0.015 0.000 1.437 335 G CA -0.380 44.678 45.100 -0.070 0.000 0.798 335 G HN 0.543 nan 8.290 nan 0.000 0.488 336 I N -0.153 120.415 120.570 -0.003 0.000 2.827 336 I HA 0.664 4.821 4.170 -0.021 0.000 0.298 336 I C -1.360 174.821 176.117 0.107 0.000 1.235 336 I CA -0.990 60.355 61.300 0.076 0.000 1.021 336 I CB 2.325 40.389 38.000 0.108 0.000 1.259 336 I HN 0.390 nan 8.210 nan 0.000 0.427 337 V N 7.229 127.242 119.914 0.164 0.000 2.588 337 V HA 0.536 4.644 4.120 -0.021 0.000 0.304 337 V C -0.499 175.727 176.094 0.220 0.000 1.042 337 V CA -0.441 61.974 62.300 0.191 0.000 0.877 337 V CB 1.839 33.783 31.823 0.202 0.000 0.996 337 V HN 0.646 nan 8.190 nan 0.000 0.425 338 M N 6.070 125.814 119.600 0.240 0.000 2.142 338 M HA 0.607 5.075 4.480 -0.021 0.000 0.299 338 M C -1.329 175.070 176.300 0.166 0.000 0.960 338 M CA -0.134 55.305 55.300 0.231 0.000 0.920 338 M CB 1.908 34.696 32.600 0.312 0.000 1.541 338 M HN 0.386 nan 8.290 nan 0.000 0.429 339 L N 2.868 124.083 121.223 -0.013 0.000 2.333 339 L HA 0.989 5.317 4.340 -0.021 0.000 0.280 339 L C -0.445 176.251 176.870 -0.291 0.000 1.004 339 L CA -0.718 53.962 54.840 -0.268 0.000 0.820 339 L CB 1.840 43.394 42.059 -0.841 0.000 1.247 339 L HN 0.799 nan 8.230 nan 0.000 0.416 340 A N 1.876 124.784 122.820 0.147 0.000 2.475 340 A HA 0.578 4.886 4.320 -0.021 0.000 0.301 340 A C -0.443 177.508 177.584 0.612 0.000 1.059 340 A CA -0.749 51.524 52.037 0.393 0.000 0.710 340 A CB 1.327 20.554 19.000 0.379 0.000 1.288 340 A HN 0.753 nan 8.150 nan 0.000 0.408 341 N N 1.156 120.155 118.700 0.499 0.000 2.575 341 N HA 0.166 4.893 4.740 -0.021 0.000 0.275 341 N C -0.445 175.069 175.510 0.006 0.000 1.202 341 N CA -0.074 52.969 53.050 -0.011 0.000 0.945 341 N CB 0.230 38.660 38.487 -0.095 0.000 1.247 341 N HN 0.599 nan 8.380 nan 0.000 0.510 342 K N 0.163 120.664 120.400 0.168 0.000 2.525 342 K HA 0.222 4.530 4.320 -0.021 0.000 0.254 342 K C -1.613 175.176 176.600 0.316 0.000 0.934 342 K CA -0.691 55.715 56.287 0.197 0.000 0.802 342 K CB 1.266 33.879 32.500 0.188 0.000 1.295 342 K HN -0.024 nan 8.250 nan 0.000 0.433 343 N N 3.848 122.690 118.700 0.237 0.000 2.555 343 N HA 0.102 4.829 4.740 -0.021 0.000 0.244 343 N C -1.364 174.258 175.510 0.185 0.000 1.114 343 N CA -0.149 53.018 53.050 0.195 0.000 0.963 343 N CB -0.107 38.465 38.487 0.141 0.000 1.276 343 N HN 0.435 nan 8.380 nan 0.000 0.510 344 Y N 1.505 121.855 120.300 0.083 0.000 2.453 344 Y HA 0.745 5.282 4.550 -0.022 0.000 0.326 344 Y C -2.455 173.471 175.900 0.042 0.000 1.186 344 Y CA -3.427 54.705 58.100 0.053 0.000 1.200 344 Y CB -0.577 37.910 38.460 0.043 0.000 1.247 344 Y HN 0.285 nan 8.280 nan 0.000 0.482 345 P HA -0.046 nan 4.420 nan 0.000 0.261 345 P C 0.145 177.347 177.300 -0.163 0.000 1.165 345 P CA 0.457 63.530 63.100 -0.045 0.000 0.759 345 P CB 0.648 32.369 31.700 0.035 0.000 0.772 346 N N 4.741 123.346 118.700 -0.159 0.000 2.104 346 N HA -0.130 4.597 4.740 -0.021 0.000 0.190 346 N C -0.870 174.553 175.510 -0.145 0.000 1.024 346 N CA 1.774 54.715 53.050 -0.182 0.000 0.853 346 N CB -1.751 36.667 38.487 -0.115 0.000 1.008 346 N HN 0.447 nan 8.380 nan 0.000 0.424 347 P HA -0.062 nan 4.420 nan 0.000 0.218 347 P C 1.054 178.331 177.300 -0.038 0.000 1.148 347 P CA 1.415 64.480 63.100 -0.058 0.000 0.822 347 P CB -0.045 31.632 31.700 -0.038 0.000 0.784 348 A N -0.236 122.589 122.820 0.008 0.000 1.969 348 A HA -0.188 4.119 4.320 -0.021 0.000 0.218 348 A C 2.183 179.832 177.584 0.108 0.000 1.169 348 A CA 1.244 53.334 52.037 0.089 0.000 0.635 348 A CB -0.863 18.261 19.000 0.206 0.000 0.810 348 A HN 0.105 nan 8.150 nan 0.000 0.445 349 R N -0.650 119.853 120.500 0.005 0.000 2.066 349 R HA -0.065 4.262 4.340 -0.021 0.000 0.232 349 R C 2.009 178.182 176.300 -0.212 0.000 1.131 349 R CA 1.456 57.505 56.100 -0.086 0.000 0.955 349 R CB -0.665 29.418 30.300 -0.362 0.000 0.851 349 R HN 0.366 nan 8.270 nan 0.000 0.432 350 V N 1.869 121.609 119.914 -0.289 0.000 2.343 350 V HA -0.240 3.868 4.120 -0.021 0.000 0.247 350 V C 1.679 177.845 176.094 0.121 0.000 1.051 350 V CA 1.923 64.169 62.300 -0.091 0.000 1.036 350 V CB -0.482 31.318 31.823 -0.039 0.000 0.654 350 V HN 0.253 nan 8.190 nan 0.000 0.451 351 D N 0.494 120.930 120.400 0.059 0.000 2.104 351 D HA -0.156 4.471 4.640 -0.021 0.000 0.194 351 D C 2.228 178.650 176.300 0.205 0.000 0.994 351 D CA 1.811 55.872 54.000 0.101 0.000 0.830 351 D CB -0.325 40.500 40.800 0.043 0.000 0.959 351 D HN 0.451 nan 8.370 nan 0.000 0.452 352 A N 0.988 123.910 122.820 0.170 0.000 1.898 352 A HA -0.002 4.305 4.320 -0.021 0.000 0.216 352 A C 2.324 180.064 177.584 0.259 0.000 1.181 352 A CA 2.179 54.323 52.037 0.179 0.000 0.620 352 A CB -0.711 18.365 19.000 0.127 0.000 0.819 352 A HN 0.234 nan 8.150 nan 0.000 0.442 353 A N -1.600 121.430 122.820 0.351 0.000 1.902 353 A HA -0.186 4.122 4.320 -0.021 0.000 0.217 353 A C 2.019 179.943 177.584 0.567 0.000 1.181 353 A CA 1.543 53.872 52.037 0.486 0.000 0.623 353 A CB -0.925 18.536 19.000 0.769 0.000 0.818 353 A HN 0.827 nan 8.150 nan 0.000 0.443 354 W N 0.333 121.885 121.300 0.420 0.000 2.358 354 W HA -0.205 4.442 4.660 -0.021 0.000 0.303 354 W C 2.475 179.140 176.519 0.244 0.000 1.208 354 W CA 2.017 59.561 57.345 0.331 0.000 1.274 354 W CB -0.199 29.299 29.460 0.064 0.000 1.138 354 W HN 0.504 nan 8.180 nan 0.000 0.515 355 Q N 0.214 120.310 119.800 0.494 0.000 2.096 355 Q HA -0.259 4.069 4.340 -0.021 0.000 0.204 355 Q C 2.069 178.129 176.000 0.100 0.000 0.982 355 Q CA 2.708 58.694 55.803 0.304 0.000 0.850 355 Q CB -0.476 28.417 28.738 0.258 0.000 0.901 355 Q HN 0.428 nan 8.270 nan 0.000 0.422 356 I N 0.119 120.758 120.570 0.114 0.000 2.193 356 I HA -0.283 3.875 4.170 -0.021 0.000 0.240 356 I C 2.156 178.282 176.117 0.015 0.000 1.084 356 I CA 0.867 62.199 61.300 0.052 0.000 1.365 356 I CB -0.190 37.850 38.000 0.066 0.000 1.064 356 I HN 0.271 nan 8.210 nan 0.000 0.410 357 L N 0.468 121.708 121.223 0.028 0.000 2.093 357 L HA -0.221 4.107 4.340 -0.021 0.000 0.208 357 L C 2.422 179.218 176.870 -0.122 0.000 1.085 357 L CA 1.390 56.208 54.840 -0.038 0.000 0.755 357 L CB -0.947 41.091 42.059 -0.034 0.000 0.904 357 L HN 0.462 nan 8.230 nan 0.000 0.435 358 N N 0.876 119.396 118.700 -0.299 0.000 2.166 358 N HA -0.191 4.536 4.740 -0.021 0.000 0.186 358 N C 1.828 177.243 175.510 -0.158 0.000 1.019 358 N CA 1.419 54.232 53.050 -0.395 0.000 0.856 358 N CB 0.176 37.962 38.487 -1.168 0.000 0.993 358 N HN 0.308 nan 8.380 nan 0.000 0.426 359 A N 1.008 123.766 122.820 -0.102 0.000 1.969 359 A HA 0.015 4.322 4.320 -0.021 0.000 0.218 359 A C 2.166 179.755 177.584 0.008 0.000 1.169 359 A CA 0.700 52.721 52.037 -0.027 0.000 0.635 359 A CB -0.284 18.709 19.000 -0.011 0.000 0.810 359 A HN 0.353 nan 8.150 nan 0.000 0.445 360 L N -0.241 120.997 121.223 0.025 0.000 2.554 360 L HA 0.040 4.367 4.340 -0.021 0.000 0.225 360 L C 1.702 178.654 176.870 0.137 0.000 1.104 360 L CA -0.149 54.757 54.840 0.111 0.000 0.866 360 L CB -0.278 41.877 42.059 0.159 0.000 1.047 360 L HN 0.585 nan 8.230 nan 0.000 0.468 361 Q N 0.000 119.836 119.800 0.059 0.000 2.315 361 Q HA 0.000 4.327 4.340 -0.021 0.000 0.214 361 Q CA 0.000 55.831 55.803 0.046 0.000 1.022 361 Q CB 0.000 28.785 28.738 0.079 0.000 1.108 361 Q HN 0.000 nan 8.270 nan 0.000 0.481