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 1qxs_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPIKVGINGF GRIGRMVFQA LCEDGLLGTE IDVVAVVDMN TDAEYFAYQM DATA SEQUENCE RYDTVHGKFK YEVTTTKSSP SVAKDDTLVV NGHRILCVKA QRNPADLPWG DATA SEQUENCE KLGVEYVIES TGLFTAKAAA EGHLRGGARK VVISAPASGG AKTLVMGVNH DATA SEQUENCE HEYNPSEHHV VSNASCTTNC LAPIVHVLVK EGFGVQTGLM TTIHSYTATQ DATA SEQUENCE KTVDGVSVKD WRGGRAAAVN IIPSTTGAAK AVGMVIPSTQ GKLTGMSFRV DATA SEQUENCE PTPDVSVVDL TFTAARDTSI QEIDAALKRA SKTYMKGILG YTDEELVSAD DATA SEQUENCE FINDNRSSIY DSKATLQNNL PKERRFFKIV SWYDNEWGYS HRVVDLVRHM DATA SEQUENCE ASKDRSARL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.276 176.300 -0.040 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 P HA 0.693 nan 4.420 nan 0.000 0.269 2 P C -0.881 176.388 177.300 -0.051 0.000 1.209 2 P CA -0.233 62.831 63.100 -0.060 0.000 0.776 2 P CB 0.273 31.941 31.700 -0.052 0.000 0.876 3 I N 2.711 123.228 120.570 -0.088 0.000 2.297 3 I HA 0.134 4.312 4.170 0.012 0.000 0.291 3 I C 0.651 176.744 176.117 -0.041 0.000 1.033 3 I CA -0.788 60.450 61.300 -0.102 0.000 1.253 3 I CB 0.623 38.465 38.000 -0.263 0.000 1.396 3 I HN 0.054 nan 8.210 nan 0.000 0.476 4 K N 6.424 126.848 120.400 0.040 0.000 2.237 4 K HA 0.258 4.585 4.320 0.012 0.000 0.283 4 K C -0.385 176.241 176.600 0.043 0.000 1.080 4 K CA -0.069 56.250 56.287 0.053 0.000 0.965 4 K CB 0.615 33.155 32.500 0.066 0.000 1.098 4 K HN 0.323 nan 8.250 nan 0.000 0.434 5 V N 0.955 120.869 119.914 0.001 0.000 2.713 5 V HA 0.620 4.748 4.120 0.012 0.000 0.307 5 V C 0.643 176.685 176.094 -0.087 0.000 1.052 5 V CA -0.858 61.412 62.300 -0.049 0.000 0.967 5 V CB 2.043 33.829 31.823 -0.062 0.000 1.019 5 V HN 0.830 nan 8.190 nan 0.000 0.459 6 G N 3.092 111.747 108.800 -0.243 0.000 2.737 6 G HA2 0.647 4.614 3.960 0.012 0.000 0.290 6 G HA3 0.647 4.614 3.960 0.012 0.000 0.290 6 G C -1.050 173.744 174.900 -0.177 0.000 1.482 6 G CA -0.471 44.454 45.100 -0.291 0.000 1.017 6 G HN 0.571 nan 8.290 nan 0.000 0.529 7 I N 2.204 122.833 120.570 0.098 0.000 2.352 7 I HA 0.159 4.336 4.170 0.012 0.000 0.290 7 I C 0.334 176.624 176.117 0.290 0.000 1.036 7 I CA -0.432 60.972 61.300 0.173 0.000 1.336 7 I CB 1.319 39.492 38.000 0.289 0.000 1.407 7 I HN 0.419 nan 8.210 nan 0.000 0.497 8 N N 5.271 124.119 118.700 0.248 0.000 2.426 8 N HA 0.367 5.115 4.740 0.012 0.000 0.257 8 N C -0.009 175.680 175.510 0.299 0.000 1.002 8 N CA -0.109 53.143 53.050 0.338 0.000 0.942 8 N CB 0.884 39.566 38.487 0.326 0.000 1.112 8 N HN 0.913 nan 8.380 nan 0.000 0.499 9 G N 3.459 112.446 108.800 0.312 0.000 2.846 9 G HA2 -0.255 3.713 3.960 0.012 0.000 0.254 9 G HA3 -0.255 3.713 3.960 0.012 0.000 0.254 9 G C -0.515 174.544 174.900 0.265 0.000 1.017 9 G CA -0.669 44.593 45.100 0.271 0.000 1.188 9 G HN 0.626 nan 8.290 nan 0.000 0.518 10 F N 3.339 123.353 119.950 0.106 0.000 2.659 10 F HA 0.492 5.027 4.527 0.013 0.000 0.360 10 F C 1.198 176.927 175.800 -0.118 0.000 1.218 10 F CA 0.233 58.240 58.000 0.012 0.000 1.317 10 F CB -0.264 38.784 39.000 0.080 0.000 1.697 10 F HN 0.534 nan 8.300 nan 0.000 0.637 11 G N 1.796 110.490 108.800 -0.178 0.000 2.849 11 G HA2 0.144 4.111 3.960 0.012 0.000 0.174 11 G HA3 0.144 4.111 3.960 0.012 0.000 0.174 11 G C 0.850 175.568 174.900 -0.304 0.000 1.370 11 G CA -0.468 44.503 45.100 -0.214 0.000 1.040 11 G HN 0.331 nan 8.290 nan 0.000 0.582 12 R N -0.987 119.409 120.500 -0.174 0.000 2.097 12 R HA -0.070 4.277 4.340 0.012 0.000 0.236 12 R C 2.422 178.631 176.300 -0.151 0.000 1.135 12 R CA 1.509 57.525 56.100 -0.140 0.000 0.934 12 R CB -0.649 29.626 30.300 -0.043 0.000 0.846 12 R HN 0.385 nan 8.270 nan 0.000 0.431 13 I N -0.126 120.385 120.570 -0.097 0.000 2.353 13 I HA -0.040 4.137 4.170 0.012 0.000 0.248 13 I C 2.196 178.243 176.117 -0.117 0.000 1.119 13 I CA 1.593 62.853 61.300 -0.066 0.000 1.417 13 I CB -1.608 36.401 38.000 0.015 0.000 1.078 13 I HN 0.443 nan 8.210 nan 0.000 0.421 14 G N 1.129 109.843 108.800 -0.143 0.000 2.491 14 G HA2 -0.275 3.693 3.960 0.012 0.000 0.218 14 G HA3 -0.275 3.693 3.960 0.012 0.000 0.218 14 G C 1.835 176.514 174.900 -0.369 0.000 1.180 14 G CA 0.506 45.521 45.100 -0.141 0.000 0.774 14 G HN 0.334 nan 8.290 nan 0.000 0.562 15 R N -0.832 119.188 120.500 -0.801 0.000 2.148 15 R HA 0.124 4.471 4.340 0.012 0.000 0.227 15 R C 2.542 178.646 176.300 -0.327 0.000 1.103 15 R CA 0.822 56.413 56.100 -0.849 0.000 0.983 15 R CB -0.219 29.543 30.300 -0.897 0.000 0.874 15 R HN 0.288 nan 8.270 nan 0.000 0.451 16 M N 0.030 119.465 119.600 -0.274 0.000 2.288 16 M HA -0.054 4.434 4.480 0.012 0.000 0.266 16 M C 2.206 178.310 176.300 -0.326 0.000 1.072 16 M CA 1.075 56.205 55.300 -0.284 0.000 1.132 16 M CB -0.216 32.235 32.600 -0.247 0.000 1.386 16 M HN -0.047 nan 8.290 nan 0.000 0.432 17 V N -0.251 119.544 119.914 -0.198 0.000 2.358 17 V HA -0.253 3.875 4.120 0.012 0.000 0.246 17 V C 2.180 178.201 176.094 -0.122 0.000 1.047 17 V CA 1.477 63.665 62.300 -0.187 0.000 1.035 17 V CB -0.856 30.920 31.823 -0.078 0.000 0.658 17 V HN 0.285 nan 8.190 nan 0.000 0.452 18 F N 1.082 120.968 119.950 -0.107 0.000 2.134 18 F HA -0.196 4.338 4.527 0.012 0.000 0.299 18 F C 2.478 178.246 175.800 -0.053 0.000 1.097 18 F CA 1.798 59.795 58.000 -0.005 0.000 1.264 18 F CB -0.200 38.926 39.000 0.211 0.000 1.001 18 F HN 0.163 nan 8.300 nan 0.000 0.479 19 Q N -0.165 119.704 119.800 0.114 0.000 2.369 19 Q HA -0.056 4.292 4.340 0.012 0.000 0.206 19 Q C 2.344 178.296 176.000 -0.081 0.000 0.963 19 Q CA 0.780 56.667 55.803 0.140 0.000 0.894 19 Q CB -0.294 28.493 28.738 0.081 0.000 0.965 19 Q HN 0.540 nan 8.270 nan 0.000 0.475 20 A N 1.250 123.843 122.820 -0.380 0.000 1.855 20 A HA -0.142 4.185 4.320 0.012 0.000 0.215 20 A C 2.086 179.512 177.584 -0.264 0.000 1.191 20 A CA 0.901 52.573 52.037 -0.608 0.000 0.613 20 A CB -0.680 17.800 19.000 -0.866 0.000 0.829 20 A HN 0.256 nan 8.150 nan 0.000 0.442 21 L N -0.362 120.691 121.223 -0.282 0.000 1.978 21 L HA -0.348 3.999 4.340 0.012 0.000 0.218 21 L C 2.817 179.545 176.870 -0.236 0.000 1.075 21 L CA 1.916 56.594 54.840 -0.270 0.000 0.767 21 L CB -1.202 40.619 42.059 -0.397 0.000 0.890 21 L HN 0.494 nan 8.230 nan 0.000 0.434 22 C N -0.513 118.617 119.300 -0.282 0.000 2.413 22 C HA -0.205 4.262 4.460 0.012 0.000 0.276 22 C C 2.825 177.756 174.990 -0.099 0.000 1.236 22 C CA 1.132 59.944 59.018 -0.344 0.000 1.735 22 C CB -0.922 26.635 27.740 -0.305 0.000 2.031 22 C HN 0.589 nan 8.230 nan 0.000 0.474 23 E N 0.953 121.226 120.200 0.122 0.000 2.049 23 E HA -0.267 4.091 4.350 0.012 0.000 0.198 23 E C 1.253 177.958 176.600 0.175 0.000 1.007 23 E CA 1.846 58.406 56.400 0.266 0.000 0.809 23 E CB -0.221 29.687 29.700 0.346 0.000 0.749 23 E HN 0.553 nan 8.360 nan 0.000 0.450 24 D N -0.882 119.577 120.400 0.098 0.000 2.312 24 D HA 0.016 4.664 4.640 0.012 0.000 0.211 24 D C 0.884 177.190 176.300 0.010 0.000 0.964 24 D CA 1.152 55.182 54.000 0.050 0.000 0.877 24 D CB 0.113 40.928 40.800 0.024 0.000 0.924 24 D HN 0.417 nan 8.370 nan 0.000 0.515 25 G N 0.805 109.594 108.800 -0.017 0.000 2.291 25 G HA2 -0.247 3.720 3.960 0.012 0.000 0.271 25 G HA3 -0.247 3.720 3.960 0.012 0.000 0.271 25 G C 0.519 175.359 174.900 -0.098 0.000 1.099 25 G CA 0.049 45.122 45.100 -0.044 0.000 0.919 25 G HN 0.394 nan 8.290 nan 0.000 0.496 26 L N -1.015 120.117 121.223 -0.152 0.000 2.728 26 L HA 0.414 4.761 4.340 0.012 0.000 0.238 26 L C 1.020 177.757 176.870 -0.222 0.000 1.143 26 L CA -0.509 54.230 54.840 -0.167 0.000 0.937 26 L CB 0.352 42.312 42.059 -0.165 0.000 1.225 26 L HN 0.295 nan 8.230 nan 0.000 0.507 27 L N 1.188 122.255 121.223 -0.260 0.000 2.313 27 L HA 0.466 4.813 4.340 0.012 0.000 0.282 27 L C 1.245 177.897 176.870 -0.365 0.000 1.092 27 L CA 0.639 55.291 54.840 -0.314 0.000 0.831 27 L CB 0.782 42.667 42.059 -0.290 0.000 1.159 27 L HN 0.277 nan 8.230 nan 0.000 0.442 28 G N 2.378 110.812 108.800 -0.611 0.000 2.180 28 G HA2 -0.347 3.621 3.960 0.012 0.000 0.263 28 G HA3 -0.347 3.621 3.960 0.012 0.000 0.263 28 G C 0.628 175.368 174.900 -0.267 0.000 0.989 28 G CA 0.822 45.583 45.100 -0.565 0.000 0.692 28 G HN 0.711 nan 8.290 nan 0.000 0.526 29 T N -1.020 113.400 114.554 -0.224 0.000 3.463 29 T HA 0.220 4.578 4.350 0.012 0.000 0.203 29 T C 1.781 176.403 174.700 -0.129 0.000 0.955 29 T CA 0.808 62.822 62.100 -0.143 0.000 1.230 29 T CB 0.102 68.898 68.868 -0.119 0.000 1.392 29 T HN 0.107 nan 8.240 nan 0.000 0.361 30 E N 0.588 120.707 120.200 -0.135 0.000 2.166 30 E HA 0.279 4.637 4.350 0.012 0.000 0.192 30 E C 0.402 176.914 176.600 -0.146 0.000 0.967 30 E CA 0.471 56.796 56.400 -0.125 0.000 0.840 30 E CB 0.606 30.235 29.700 -0.117 0.000 0.795 30 E HN 0.472 nan 8.360 nan 0.000 0.470 31 I N 1.716 122.183 120.570 -0.171 0.000 2.465 31 I HA 0.179 4.356 4.170 0.012 0.000 0.291 31 I C -0.390 175.632 176.117 -0.158 0.000 1.014 31 I CA -0.660 60.540 61.300 -0.167 0.000 1.093 31 I CB 2.020 39.911 38.000 -0.183 0.000 1.267 31 I HN -0.236 nan 8.210 nan 0.000 0.431 32 D N 6.885 127.238 120.400 -0.080 0.000 2.473 32 D HA 0.184 4.832 4.640 0.012 0.000 0.226 32 D C -0.657 175.740 176.300 0.162 0.000 1.089 32 D CA -0.360 53.659 54.000 0.031 0.000 0.883 32 D CB 1.490 42.324 40.800 0.057 0.000 1.029 32 D HN 0.108 nan 8.370 nan 0.000 0.517 33 V N 5.122 125.207 119.914 0.284 0.000 2.364 33 V HA -0.019 4.109 4.120 0.012 0.000 0.252 33 V C 1.762 177.953 176.094 0.161 0.000 1.075 33 V CA -0.228 62.192 62.300 0.199 0.000 1.033 33 V CB 0.800 32.765 31.823 0.237 0.000 1.116 33 V HN 0.410 nan 8.190 nan 0.000 0.488 34 V N 3.686 123.665 119.914 0.108 0.000 2.548 34 V HA 0.196 4.324 4.120 0.012 0.000 0.249 34 V C 1.004 177.127 176.094 0.049 0.000 1.055 34 V CA 1.535 63.874 62.300 0.065 0.000 1.065 34 V CB -0.364 31.517 31.823 0.097 0.000 0.681 34 V HN 0.952 nan 8.190 nan 0.000 0.462 35 A N -0.625 122.257 122.820 0.105 0.000 2.582 35 A HA 0.631 4.958 4.320 0.012 0.000 0.297 35 A C -0.883 176.785 177.584 0.140 0.000 1.059 35 A CA -0.067 52.026 52.037 0.094 0.000 0.705 35 A CB 1.303 20.390 19.000 0.145 0.000 1.279 35 A HN 0.453 nan 8.150 nan 0.000 0.404 36 V N -0.907 119.010 119.914 0.005 0.000 3.267 36 V HA 0.962 5.089 4.120 0.012 0.000 0.317 36 V C 0.013 176.163 176.094 0.093 0.000 1.131 36 V CA -0.436 61.877 62.300 0.021 0.000 1.031 36 V CB 1.571 33.163 31.823 -0.385 0.000 1.159 36 V HN 2.211 nan 8.190 nan 0.000 0.454 37 V N 1.288 121.330 119.914 0.214 0.000 2.934 37 V HA 0.429 4.556 4.120 0.012 0.000 0.254 37 V C -1.081 175.186 176.094 0.288 0.000 0.984 37 V CA -0.116 62.301 62.300 0.196 0.000 0.938 37 V CB 0.449 32.349 31.823 0.128 0.000 1.046 37 V HN 1.218 nan 8.190 nan 0.000 0.505 38 D N 4.102 124.736 120.400 0.390 0.000 2.538 38 D HA 0.424 5.072 4.640 0.012 0.000 0.262 38 D C 1.233 177.713 176.300 0.299 0.000 1.186 38 D CA -0.497 53.726 54.000 0.372 0.000 1.090 38 D CB 1.683 42.731 40.800 0.414 0.000 1.187 38 D HN 0.373 nan 8.370 nan 0.000 0.614 39 M N 0.278 120.039 119.600 0.268 0.000 2.286 39 M HA -0.152 4.335 4.480 0.012 0.000 0.262 39 M C 1.100 177.526 176.300 0.210 0.000 1.071 39 M CA 1.774 57.200 55.300 0.209 0.000 1.091 39 M CB -1.862 30.850 32.600 0.186 0.000 1.260 39 M HN 0.405 nan 8.290 nan 0.000 0.442 40 N N -0.969 117.905 118.700 0.289 0.000 2.681 40 N HA 0.181 4.928 4.740 0.012 0.000 0.311 40 N C -0.394 175.206 175.510 0.150 0.000 1.303 40 N CA -0.322 52.856 53.050 0.214 0.000 0.926 40 N CB 0.173 38.793 38.487 0.222 0.000 1.136 40 N HN -0.037 nan 8.380 nan 0.000 0.592 41 T N -0.884 113.686 114.554 0.026 0.000 3.448 41 T HA 0.178 4.535 4.350 0.012 0.000 0.271 41 T C -1.152 173.462 174.700 -0.142 0.000 1.002 41 T CA -0.265 61.738 62.100 -0.162 0.000 0.995 41 T CB -0.662 68.131 68.868 -0.124 0.000 1.153 41 T HN 0.473 nan 8.240 nan 0.000 0.510 42 D N 1.736 122.135 120.400 -0.000 0.000 2.500 42 D HA 0.421 5.068 4.640 0.012 0.000 0.219 42 D C 1.338 177.698 176.300 0.099 0.000 1.137 42 D CA -0.325 53.733 54.000 0.096 0.000 0.946 42 D CB 1.031 41.971 40.800 0.235 0.000 1.022 42 D HN 0.306 nan 8.370 nan 0.000 0.518 43 A N 3.656 126.423 122.820 -0.088 0.000 1.986 43 A HA -0.217 4.111 4.320 0.012 0.000 0.220 43 A C 1.900 179.558 177.584 0.124 0.000 1.171 43 A CA 1.385 53.367 52.037 -0.091 0.000 0.640 43 A CB -0.180 18.743 19.000 -0.128 0.000 0.811 43 A HN 0.559 nan 8.150 nan 0.000 0.451 44 E N -1.877 118.414 120.200 0.152 0.000 2.153 44 E HA -0.188 4.170 4.350 0.012 0.000 0.194 44 E C 1.809 178.607 176.600 0.331 0.000 0.988 44 E CA 1.404 57.923 56.400 0.198 0.000 0.811 44 E CB -0.270 29.520 29.700 0.150 0.000 0.746 44 E HN 0.788 nan 8.360 nan 0.000 0.466 45 Y N -0.192 120.253 120.300 0.241 0.000 2.286 45 Y HA -0.113 4.444 4.550 0.012 0.000 0.293 45 Y C 1.559 177.683 175.900 0.374 0.000 1.124 45 Y CA 0.867 59.139 58.100 0.288 0.000 1.178 45 Y CB -0.306 38.306 38.460 0.254 0.000 1.010 45 Y HN -0.033 nan 8.280 nan 0.000 0.536 46 F N 0.100 120.078 119.950 0.046 0.000 2.171 46 F HA -0.138 4.397 4.527 0.013 0.000 0.300 46 F C 2.598 178.389 175.800 -0.014 0.000 1.090 46 F CA 1.226 59.203 58.000 -0.039 0.000 1.293 46 F CB -1.228 37.739 39.000 -0.055 0.000 1.013 46 F HN 0.136 nan 8.300 nan 0.000 0.486 47 A N -0.608 122.349 122.820 0.229 0.000 1.858 47 A HA -0.270 4.058 4.320 0.012 0.000 0.216 47 A C 2.123 179.777 177.584 0.118 0.000 1.190 47 A CA 1.659 53.781 52.037 0.142 0.000 0.617 47 A CB -1.647 17.447 19.000 0.157 0.000 0.827 47 A HN 0.472 nan 8.150 nan 0.000 0.443 48 Y N 0.903 121.270 120.300 0.113 0.000 2.102 48 Y HA -0.333 4.224 4.550 0.012 0.000 0.280 48 Y C 2.489 178.453 175.900 0.106 0.000 1.178 48 Y CA 2.529 60.735 58.100 0.177 0.000 1.146 48 Y CB -0.563 38.061 38.460 0.273 0.000 0.968 48 Y HN 0.476 nan 8.280 nan 0.000 0.504 49 Q N -0.404 119.319 119.800 -0.128 0.000 2.050 49 Q HA -0.221 4.126 4.340 0.012 0.000 0.202 49 Q C 2.368 178.195 176.000 -0.288 0.000 0.980 49 Q CA 2.164 57.787 55.803 -0.301 0.000 0.840 49 Q CB -0.259 28.253 28.738 -0.376 0.000 0.898 49 Q HN 0.581 nan 8.270 nan 0.000 0.424 50 M N -0.135 119.321 119.600 -0.239 0.000 2.132 50 M HA -0.142 4.346 4.480 0.012 0.000 0.263 50 M C 2.327 178.455 176.300 -0.288 0.000 1.065 50 M CA 1.292 56.398 55.300 -0.324 0.000 1.122 50 M CB -0.227 32.161 32.600 -0.353 0.000 1.365 50 M HN 0.077 nan 8.290 nan 0.000 0.411 51 R N -0.156 120.197 120.500 -0.246 0.000 2.091 51 R HA -0.127 4.220 4.340 0.012 0.000 0.238 51 R C -0.490 175.488 176.300 -0.537 0.000 1.136 51 R CA 1.254 57.139 56.100 -0.360 0.000 0.959 51 R CB 0.161 30.138 30.300 -0.537 0.000 0.856 51 R HN 0.209 nan 8.270 nan 0.000 0.437 52 Y N -0.221 119.959 120.300 -0.199 0.000 2.341 52 Y HA 0.360 4.918 4.550 0.012 0.000 0.338 52 Y C -0.756 175.049 175.900 -0.160 0.000 0.965 52 Y CA -1.426 56.563 58.100 -0.184 0.000 1.108 52 Y CB 1.715 39.990 38.460 -0.308 0.000 1.180 52 Y HN -0.054 nan 8.280 nan 0.000 0.458 53 D N 1.640 122.105 120.400 0.108 0.000 2.696 53 D HA 0.175 4.823 4.640 0.012 0.000 0.251 53 D C 0.327 176.670 176.300 0.071 0.000 1.188 53 D CA -0.146 53.904 54.000 0.082 0.000 0.876 53 D CB 2.193 43.077 40.800 0.139 0.000 1.334 53 D HN 0.627 nan 8.370 nan 0.000 0.540 54 T N 1.811 116.392 114.554 0.046 0.000 2.699 54 T HA -0.147 4.210 4.350 0.012 0.000 0.268 54 T C 1.625 176.308 174.700 -0.028 0.000 1.036 54 T CA 1.605 63.718 62.100 0.020 0.000 1.147 54 T CB 0.180 69.065 68.868 0.028 0.000 0.862 54 T HN 0.404 nan 8.240 nan 0.000 0.446 55 V N 0.152 120.018 119.914 -0.081 0.000 2.788 55 V HA 0.070 4.197 4.120 0.012 0.000 0.241 55 V C 1.729 177.618 176.094 -0.341 0.000 1.083 55 V CA 0.764 62.917 62.300 -0.245 0.000 1.103 55 V CB -0.295 31.291 31.823 -0.395 0.000 0.800 55 V HN 0.514 nan 8.190 nan 0.000 0.476 56 H N 1.041 120.098 119.070 -0.021 0.000 2.533 56 H HA 0.443 5.006 4.556 0.012 0.000 0.271 56 H C 1.282 176.582 175.328 -0.046 0.000 1.000 56 H CA 0.779 56.779 56.048 -0.079 0.000 1.149 56 H CB -0.103 29.657 29.762 -0.003 0.000 1.375 56 H HN 0.676 nan 8.280 nan 0.000 0.582 57 G N 1.414 110.252 108.800 0.064 0.000 2.681 57 G HA2 -0.246 3.721 3.960 0.012 0.000 0.220 57 G HA3 -0.246 3.721 3.960 0.012 0.000 0.220 57 G C -0.678 174.300 174.900 0.130 0.000 1.353 57 G CA -0.772 44.371 45.100 0.073 0.000 0.872 57 G HN 0.266 nan 8.290 nan 0.000 0.557 58 K N -0.416 120.056 120.400 0.121 0.000 2.234 58 K HA 0.468 4.795 4.320 0.012 0.000 0.282 58 K C 0.073 176.783 176.600 0.184 0.000 1.039 58 K CA -0.587 55.774 56.287 0.124 0.000 0.928 58 K CB 1.155 33.711 32.500 0.093 0.000 1.039 58 K HN 0.388 nan 8.250 nan 0.000 0.470 59 F N 2.836 122.795 119.950 0.016 0.000 2.623 59 F HA -0.083 4.452 4.527 0.013 0.000 0.383 59 F C 1.182 177.030 175.800 0.081 0.000 1.077 59 F CA 0.192 58.248 58.000 0.093 0.000 1.268 59 F CB 0.628 39.678 39.000 0.084 0.000 1.053 59 F HN 0.443 nan 8.300 nan 0.000 0.571 60 K N 4.179 124.456 120.400 -0.204 0.000 2.217 60 K HA -0.034 4.294 4.320 0.012 0.000 0.202 60 K C -0.645 175.634 176.600 -0.534 0.000 1.051 60 K CA 1.000 57.083 56.287 -0.340 0.000 0.952 60 K CB -0.322 31.963 32.500 -0.359 0.000 0.736 60 K HN 0.488 nan 8.250 nan 0.000 0.453 61 Y N 1.075 120.933 120.300 -0.736 0.000 2.334 61 Y HA 0.240 4.798 4.550 0.012 0.000 0.328 61 Y C 0.409 176.195 175.900 -0.190 0.000 1.130 61 Y CA -1.317 56.517 58.100 -0.444 0.000 1.163 61 Y CB 0.827 39.003 38.460 -0.474 0.000 1.207 61 Y HN -0.063 nan 8.280 nan 0.000 0.471 62 E N 1.914 122.168 120.200 0.089 0.000 2.373 62 E HA 0.381 4.738 4.350 0.012 0.000 0.267 62 E C -1.373 175.346 176.600 0.198 0.000 1.032 62 E CA -0.301 56.169 56.400 0.117 0.000 0.889 62 E CB 0.680 30.426 29.700 0.076 0.000 0.984 62 E HN 0.452 nan 8.360 nan 0.000 0.425 63 V N 3.684 123.716 119.914 0.197 0.000 2.628 63 V HA 0.501 4.629 4.120 0.012 0.000 0.306 63 V C 0.086 176.257 176.094 0.128 0.000 1.045 63 V CA -0.570 61.848 62.300 0.198 0.000 0.905 63 V CB 1.557 33.505 31.823 0.207 0.000 0.997 63 V HN 0.931 nan 8.190 nan 0.000 0.436 64 T N -0.322 114.296 114.554 0.108 0.000 2.841 64 T HA 0.818 5.176 4.350 0.012 0.000 0.296 64 T C -0.399 174.336 174.700 0.059 0.000 1.166 64 T CA -0.461 61.688 62.100 0.081 0.000 1.007 64 T CB 2.136 71.047 68.868 0.072 0.000 1.253 64 T HN 0.879 nan 8.240 nan 0.000 0.511 65 T N -1.867 112.715 114.554 0.047 0.000 2.907 65 T HA 0.863 5.220 4.350 0.012 0.000 0.290 65 T C -0.385 174.323 174.700 0.013 0.000 1.066 65 T CA -0.684 61.429 62.100 0.022 0.000 1.012 65 T CB 1.874 70.758 68.868 0.027 0.000 1.184 65 T HN 1.119 nan 8.240 nan 0.000 0.522 66 T N -0.574 113.976 114.554 -0.007 0.000 2.718 66 T HA 0.467 4.825 4.350 0.012 0.000 0.306 66 T C -1.804 172.882 174.700 -0.023 0.000 1.485 66 T CA -0.907 61.188 62.100 -0.007 0.000 0.997 66 T CB 1.390 70.256 68.868 -0.004 0.000 1.504 66 T HN 0.821 nan 8.240 nan 0.000 0.497 67 K N 1.174 121.563 120.400 -0.018 0.000 2.110 67 K HA 0.484 4.811 4.320 0.012 0.000 0.263 67 K C 1.230 177.813 176.600 -0.028 0.000 0.975 67 K CA -0.410 55.862 56.287 -0.026 0.000 0.895 67 K CB 1.346 33.835 32.500 -0.017 0.000 1.060 67 K HN 0.615 nan 8.250 nan 0.000 0.448 68 S N -0.216 115.462 115.700 -0.036 0.000 2.446 68 S HA -0.044 4.433 4.470 0.012 0.000 0.225 68 S C 0.800 175.385 174.600 -0.024 0.000 1.016 68 S CA 0.054 58.233 58.200 -0.034 0.000 0.943 68 S CB 0.179 63.353 63.200 -0.044 0.000 0.786 68 S HN 0.461 nan 8.310 nan 0.000 0.508 69 S N 0.778 116.464 115.700 -0.022 0.000 2.546 69 S HA 0.546 5.023 4.470 0.012 0.000 0.272 69 S C -2.739 171.853 174.600 -0.014 0.000 1.140 69 S CA -1.306 56.885 58.200 -0.016 0.000 0.920 69 S CB 1.610 64.799 63.200 -0.017 0.000 1.083 69 S HN -0.103 nan 8.310 nan 0.000 0.476 70 P HA -0.075 nan 4.420 nan 0.000 0.220 70 P C 0.570 177.866 177.300 -0.008 0.000 1.144 70 P CA 0.957 64.053 63.100 -0.007 0.000 0.800 70 P CB -0.027 31.671 31.700 -0.004 0.000 0.772 71 S N -1.462 114.232 115.700 -0.010 0.000 2.849 71 S HA 0.300 4.777 4.470 0.012 0.000 0.244 71 S C 0.115 174.708 174.600 -0.013 0.000 1.297 71 S CA -0.465 57.729 58.200 -0.010 0.000 1.241 71 S CB -0.969 62.225 63.200 -0.010 0.000 0.958 71 S HN -0.208 nan 8.310 nan 0.000 0.489 72 V N 0.566 120.472 119.914 -0.013 0.000 2.876 72 V HA 0.716 4.844 4.120 0.012 0.000 0.312 72 V C 1.076 177.162 176.094 -0.013 0.000 1.085 72 V CA -0.460 61.830 62.300 -0.016 0.000 0.945 72 V CB 1.435 33.244 31.823 -0.023 0.000 1.017 72 V HN 0.486 nan 8.190 nan 0.000 0.428 73 A N 4.061 126.873 122.820 -0.013 0.000 1.833 73 A HA 0.145 4.472 4.320 0.012 0.000 0.215 73 A C 0.917 178.497 177.584 -0.007 0.000 1.275 73 A CA 0.988 53.020 52.037 -0.009 0.000 0.602 73 A CB -0.156 18.839 19.000 -0.008 0.000 0.929 73 A HN 0.734 nan 8.150 nan 0.000 0.462 74 K N 0.948 121.344 120.400 -0.008 0.000 2.110 74 K HA 0.330 4.658 4.320 0.012 0.000 0.263 74 K C -1.333 175.259 176.600 -0.014 0.000 0.975 74 K CA -0.690 55.595 56.287 -0.003 0.000 0.895 74 K CB 0.624 33.127 32.500 0.005 0.000 1.060 74 K HN 0.284 nan 8.250 nan 0.000 0.448 75 D N 2.329 122.724 120.400 -0.008 0.000 2.648 75 D HA -0.111 4.537 4.640 0.012 0.000 0.229 75 D C 0.583 176.852 176.300 -0.052 0.000 1.119 75 D CA 0.940 54.926 54.000 -0.022 0.000 0.850 75 D CB 0.424 41.220 40.800 -0.006 0.000 1.169 75 D HN 0.548 nan 8.370 nan 0.000 0.489 76 D N -0.014 120.340 120.400 -0.076 0.000 2.500 76 D HA -0.011 4.637 4.640 0.012 0.000 0.217 76 D C -0.323 175.883 176.300 -0.157 0.000 1.159 76 D CA -0.115 53.812 54.000 -0.123 0.000 0.828 76 D CB 0.264 41.003 40.800 -0.102 0.000 1.039 76 D HN 0.145 nan 8.370 nan 0.000 0.512 77 T N 1.350 115.831 114.554 -0.121 0.000 2.824 77 T HA 0.416 4.773 4.350 0.012 0.000 0.282 77 T C -0.815 173.817 174.700 -0.114 0.000 0.993 77 T CA -0.584 61.440 62.100 -0.127 0.000 0.967 77 T CB 2.114 70.929 68.868 -0.089 0.000 0.960 77 T HN -0.061 nan 8.240 nan 0.000 0.441 78 L N 4.016 125.151 121.223 -0.146 0.000 2.312 78 L HA 0.628 4.976 4.340 0.012 0.000 0.281 78 L C -0.726 176.111 176.870 -0.055 0.000 1.070 78 L CA -0.373 54.401 54.840 -0.111 0.000 0.805 78 L CB 1.415 43.355 42.059 -0.198 0.000 1.174 78 L HN 0.448 nan 8.230 nan 0.000 0.434 79 V N 5.019 124.938 119.914 0.008 0.000 2.376 79 V HA 0.436 4.564 4.120 0.012 0.000 0.287 79 V C -0.509 175.658 176.094 0.122 0.000 1.015 79 V CA -0.747 61.583 62.300 0.051 0.000 0.834 79 V CB 1.595 33.447 31.823 0.047 0.000 1.001 79 V HN 0.398 nan 8.190 nan 0.000 0.428 80 V N 4.780 124.801 119.914 0.179 0.000 2.326 80 V HA 0.457 4.585 4.120 0.012 0.000 0.281 80 V C 0.524 176.731 176.094 0.189 0.000 1.015 80 V CA -0.680 61.768 62.300 0.246 0.000 0.823 80 V CB 0.948 33.013 31.823 0.403 0.000 1.009 80 V HN 0.993 nan 8.190 nan 0.000 0.436 81 N N 4.437 123.234 118.700 0.161 0.000 2.671 81 N HA -0.225 4.522 4.740 0.012 0.000 0.261 81 N C 1.277 176.856 175.510 0.115 0.000 1.053 81 N CA 1.342 54.471 53.050 0.131 0.000 0.732 81 N CB -0.650 37.913 38.487 0.127 0.000 0.887 81 N HN 1.378 nan 8.380 nan 0.000 0.546 82 G N -0.522 108.344 108.800 0.109 0.000 2.458 82 G HA2 -0.383 3.584 3.960 0.012 0.000 0.237 82 G HA3 -0.383 3.584 3.960 0.012 0.000 0.237 82 G C 0.032 175.020 174.900 0.147 0.000 1.113 82 G CA 0.794 45.955 45.100 0.101 0.000 0.655 82 G HN 0.781 nan 8.290 nan 0.000 0.513 83 H N 1.567 120.660 119.070 0.038 0.000 2.732 83 H HA 0.491 5.055 4.556 0.012 0.000 0.351 83 H C 0.274 175.635 175.328 0.055 0.000 1.090 83 H CA -0.180 55.891 56.048 0.038 0.000 1.431 83 H CB 0.319 30.100 29.762 0.032 0.000 1.447 83 H HN 0.331 nan 8.280 nan 0.000 0.582 84 R N 4.898 125.254 120.500 -0.240 0.000 2.337 84 R HA 0.267 4.614 4.340 0.012 0.000 0.319 84 R C -1.032 175.071 176.300 -0.329 0.000 0.954 84 R CA -0.810 55.169 56.100 -0.202 0.000 0.840 84 R CB 1.012 31.253 30.300 -0.099 0.000 1.164 84 R HN 0.389 nan 8.270 nan 0.000 0.472 85 I N 3.600 124.035 120.570 -0.226 0.000 2.359 85 I HA 0.211 4.388 4.170 0.012 0.000 0.294 85 I C -0.289 175.719 176.117 -0.182 0.000 0.987 85 I CA -0.744 60.439 61.300 -0.195 0.000 1.225 85 I CB 1.156 39.079 38.000 -0.128 0.000 1.366 85 I HN 0.357 nan 8.210 nan 0.000 0.466 86 L N 6.855 127.989 121.223 -0.149 0.000 2.334 86 L HA 0.495 4.843 4.340 0.012 0.000 0.277 86 L C -0.766 175.986 176.870 -0.197 0.000 1.075 86 L CA 0.139 54.890 54.840 -0.149 0.000 0.804 86 L CB 1.000 43.005 42.059 -0.090 0.000 1.174 86 L HN 0.714 nan 8.230 nan 0.000 0.438 87 C N 5.826 124.969 119.300 -0.261 0.000 2.206 87 C HA 0.546 5.014 4.460 0.012 0.000 0.324 87 C C 0.473 175.330 174.990 -0.223 0.000 1.120 87 C CA -1.119 57.688 59.018 -0.351 0.000 1.546 87 C CB -0.625 26.730 27.740 -0.641 0.000 2.023 87 C HN 0.682 nan 8.230 nan 0.000 0.448 88 V N 1.066 120.892 119.914 -0.147 0.000 3.214 88 V HA 0.543 4.670 4.120 0.012 0.000 0.306 88 V C 0.148 176.185 176.094 -0.096 0.000 1.078 88 V CA -0.479 61.747 62.300 -0.123 0.000 1.077 88 V CB 0.731 32.467 31.823 -0.146 0.000 1.121 88 V HN 0.601 nan 8.190 nan 0.000 0.468 89 K N 2.064 122.413 120.400 -0.084 0.000 2.339 89 K HA 0.521 4.849 4.320 0.012 0.000 0.286 89 K C 0.462 177.041 176.600 -0.036 0.000 1.050 89 K CA 0.578 56.838 56.287 -0.045 0.000 0.956 89 K CB 0.771 33.246 32.500 -0.042 0.000 0.990 89 K HN 1.144 nan 8.250 nan 0.000 0.475 90 A N 3.711 126.544 122.820 0.021 0.000 2.532 90 A HA 0.018 4.345 4.320 0.012 0.000 0.248 90 A C 0.127 177.721 177.584 0.015 0.000 1.118 90 A CA 0.504 52.569 52.037 0.047 0.000 0.805 90 A CB 0.250 19.314 19.000 0.108 0.000 1.068 90 A HN 0.692 nan 8.150 nan 0.000 0.518 91 Q N -1.752 118.070 119.800 0.038 0.000 2.553 91 Q HA 0.424 4.772 4.340 0.012 0.000 0.293 91 Q C 0.432 176.496 176.000 0.107 0.000 1.038 91 Q CA -0.595 55.218 55.803 0.018 0.000 0.777 91 Q CB 1.862 30.555 28.738 -0.075 0.000 1.487 91 Q HN 0.841 nan 8.270 nan 0.000 0.426 92 R N 0.186 120.744 120.500 0.096 0.000 2.279 92 R HA 0.225 4.573 4.340 0.012 0.000 0.195 92 R C -0.080 176.346 176.300 0.210 0.000 0.905 92 R CA 0.371 56.581 56.100 0.182 0.000 1.044 92 R CB 0.562 30.924 30.300 0.104 0.000 1.056 92 R HN 0.577 nan 8.270 nan 0.000 0.535 93 N N 0.524 119.250 118.700 0.043 0.000 2.569 93 N HA 0.213 4.960 4.740 0.012 0.000 0.254 93 N C -2.333 173.047 175.510 -0.216 0.000 1.004 93 N CA -1.964 51.062 53.050 -0.041 0.000 0.904 93 N CB 1.978 40.453 38.487 -0.021 0.000 1.165 93 N HN -0.169 nan 8.380 nan 0.000 0.513 94 P HA -0.181 nan 4.420 nan 0.000 0.218 94 P C 0.857 177.948 177.300 -0.349 0.000 1.146 94 P CA 1.080 63.791 63.100 -0.648 0.000 0.820 94 P CB 0.222 31.216 31.700 -1.177 0.000 0.778 95 A N -0.794 121.892 122.820 -0.224 0.000 2.216 95 A HA -0.138 4.189 4.320 0.012 0.000 0.214 95 A C 1.325 178.845 177.584 -0.106 0.000 1.160 95 A CA 1.385 53.354 52.037 -0.114 0.000 0.725 95 A CB -0.802 18.155 19.000 -0.072 0.000 0.784 95 A HN 0.116 nan 8.150 nan 0.000 0.472 96 D N -0.226 120.087 120.400 -0.146 0.000 2.463 96 D HA 0.193 4.840 4.640 0.012 0.000 0.224 96 D C -0.245 175.932 176.300 -0.205 0.000 1.174 96 D CA -0.046 53.872 54.000 -0.136 0.000 0.829 96 D CB 0.346 41.083 40.800 -0.104 0.000 0.993 96 D HN 0.156 nan 8.370 nan 0.000 0.497 97 L N 2.040 123.083 121.223 -0.301 0.000 2.357 97 L HA 0.246 4.593 4.340 0.012 0.000 0.273 97 L C -1.491 175.122 176.870 -0.428 0.000 1.080 97 L CA -1.528 52.985 54.840 -0.544 0.000 0.803 97 L CB 1.147 42.550 42.059 -1.094 0.000 1.174 97 L HN -0.190 nan 8.230 nan 0.000 0.443 98 P HA -0.032 nan 4.420 nan 0.000 0.253 98 P C 1.065 178.358 177.300 -0.012 0.000 1.508 98 P CA 0.171 63.170 63.100 -0.169 0.000 0.883 98 P CB -0.093 31.520 31.700 -0.145 0.000 1.519 99 W N 0.983 122.293 121.300 0.017 0.000 2.304 99 W HA -0.187 4.480 4.660 0.012 0.000 0.315 99 W C 2.542 179.068 176.519 0.011 0.000 1.233 99 W CA 0.861 58.218 57.345 0.020 0.000 1.261 99 W CB -1.302 28.178 29.460 0.034 0.000 1.150 99 W HN 0.104 nan 8.180 nan 0.000 0.494 100 G N 0.332 109.280 108.800 0.247 0.000 2.446 100 G HA2 -0.324 3.643 3.960 0.012 0.000 0.217 100 G HA3 -0.324 3.643 3.960 0.012 0.000 0.217 100 G C 1.379 176.339 174.900 0.100 0.000 1.168 100 G CA 1.373 46.555 45.100 0.137 0.000 0.771 100 G HN 0.241 nan 8.290 nan 0.000 0.551 101 K N -0.283 120.164 120.400 0.078 0.000 2.097 101 K HA 0.062 4.390 4.320 0.012 0.000 0.205 101 K C 2.339 178.978 176.600 0.065 0.000 1.050 101 K CA 0.565 56.883 56.287 0.051 0.000 0.938 101 K CB -0.170 32.343 32.500 0.021 0.000 0.718 101 K HN 0.174 nan 8.250 nan 0.000 0.442 102 L N 0.105 121.389 121.223 0.102 0.000 2.141 102 L HA -0.018 4.330 4.340 0.012 0.000 0.209 102 L C 1.490 178.431 176.870 0.118 0.000 1.094 102 L CA 2.136 57.048 54.840 0.120 0.000 0.763 102 L CB -0.998 41.181 42.059 0.201 0.000 0.908 102 L HN 0.695 nan 8.230 nan 0.000 0.437 103 G N -0.627 108.250 108.800 0.129 0.000 2.131 103 G HA2 -0.199 3.768 3.960 0.012 0.000 0.201 103 G HA3 -0.199 3.768 3.960 0.012 0.000 0.201 103 G C 0.090 175.042 174.900 0.086 0.000 1.000 103 G CA 0.081 45.237 45.100 0.093 0.000 0.680 103 G HN 0.109 nan 8.290 nan 0.000 0.514 104 V N 1.229 121.210 119.914 0.113 0.000 2.461 104 V HA 0.445 4.572 4.120 0.012 0.000 0.275 104 V C 1.266 177.309 176.094 -0.085 0.000 1.047 104 V CA 0.657 62.955 62.300 -0.003 0.000 0.955 104 V CB 1.399 33.158 31.823 -0.106 0.000 0.988 104 V HN 0.626 nan 8.190 nan 0.000 0.471 105 E N 3.249 123.393 120.200 -0.093 0.000 2.399 105 E HA 0.089 4.447 4.350 0.012 0.000 0.205 105 E C -0.614 175.745 176.600 -0.401 0.000 0.906 105 E CA -0.010 56.272 56.400 -0.197 0.000 0.998 105 E CB 0.405 30.022 29.700 -0.140 0.000 1.002 105 E HN 0.605 nan 8.360 nan 0.000 0.501 106 Y N 2.148 122.310 120.300 -0.231 0.000 2.345 106 Y HA 0.356 4.914 4.550 0.012 0.000 0.331 106 Y C -0.232 175.437 175.900 -0.384 0.000 0.959 106 Y CA -1.263 56.689 58.100 -0.247 0.000 1.204 106 Y CB 2.068 40.419 38.460 -0.181 0.000 1.135 106 Y HN -0.059 nan 8.280 nan 0.000 0.477 107 V N 2.366 122.064 119.914 -0.359 0.000 2.513 107 V HA 0.619 4.747 4.120 0.012 0.000 0.299 107 V C -0.360 175.561 176.094 -0.288 0.000 1.035 107 V CA -0.998 60.986 62.300 -0.525 0.000 0.889 107 V CB 1.623 32.862 31.823 -0.973 0.000 0.988 107 V HN 0.649 nan 8.190 nan 0.000 0.440 108 I N 3.613 124.069 120.570 -0.190 0.000 2.287 108 I HA 0.347 4.524 4.170 0.012 0.000 0.290 108 I C 0.303 176.401 176.117 -0.031 0.000 1.069 108 I CA -0.190 61.065 61.300 -0.076 0.000 1.237 108 I CB 1.050 39.034 38.000 -0.027 0.000 1.418 108 I HN 0.668 nan 8.210 nan 0.000 0.481 109 E N 5.534 125.730 120.200 -0.008 0.000 1.944 109 E HA 0.074 4.431 4.350 0.012 0.000 0.272 109 E C 0.354 177.053 176.600 0.164 0.000 1.195 109 E CA -0.054 56.410 56.400 0.106 0.000 0.926 109 E CB 0.506 30.309 29.700 0.173 0.000 1.051 109 E HN 0.621 nan 8.360 nan 0.000 0.404 110 S N 0.989 116.796 115.700 0.177 0.000 2.741 110 S HA 0.027 4.505 4.470 0.012 0.000 0.247 110 S C 1.210 175.909 174.600 0.166 0.000 1.050 110 S CA 0.119 58.413 58.200 0.156 0.000 1.025 110 S CB 0.001 63.272 63.200 0.118 0.000 0.897 110 S HN 0.374 nan 8.310 nan 0.000 0.508 111 T N -1.479 113.217 114.554 0.238 0.000 2.770 111 T HA 0.367 4.725 4.350 0.012 0.000 0.263 111 T C 1.865 176.639 174.700 0.124 0.000 1.039 111 T CA 1.377 63.609 62.100 0.220 0.000 1.142 111 T CB -0.885 68.201 68.868 0.362 0.000 0.868 111 T HN 1.372 nan 8.240 nan 0.000 0.435 112 G N 0.941 109.811 108.800 0.117 0.000 2.184 112 G HA2 -0.156 3.812 3.960 0.012 0.000 0.206 112 G HA3 -0.156 3.812 3.960 0.012 0.000 0.206 112 G C 0.608 175.478 174.900 -0.050 0.000 0.995 112 G CA 0.126 45.249 45.100 0.039 0.000 0.651 112 G HN 0.569 nan 8.290 nan 0.000 0.511 113 L N -0.499 120.628 121.223 -0.159 0.000 2.769 113 L HA 0.534 4.881 4.340 0.012 0.000 0.240 113 L C 0.523 176.836 176.870 -0.929 0.000 1.163 113 L CA 0.060 54.585 54.840 -0.525 0.000 0.962 113 L CB 0.043 41.682 42.059 -0.699 0.000 1.258 113 L HN 0.130 nan 8.230 nan 0.000 0.513 114 F N -1.251 118.750 119.950 0.084 0.000 2.671 114 F HA 0.102 4.637 4.527 0.013 0.000 0.384 114 F C 1.753 177.608 175.800 0.092 0.000 1.351 114 F CA -0.342 57.712 58.000 0.090 0.000 1.151 114 F CB -0.037 39.041 39.000 0.129 0.000 1.147 114 F HN -0.092 nan 8.300 nan 0.000 0.513 115 T N -2.036 112.607 114.554 0.147 0.000 3.072 115 T HA 0.241 4.599 4.350 0.012 0.000 0.266 115 T C 1.017 175.783 174.700 0.109 0.000 1.127 115 T CA 0.502 62.675 62.100 0.121 0.000 1.107 115 T CB -0.099 68.809 68.868 0.068 0.000 0.910 115 T HN 0.213 nan 8.240 nan 0.000 0.513 116 A N 1.697 124.584 122.820 0.112 0.000 2.404 116 A HA 0.519 4.847 4.320 0.012 0.000 0.273 116 A C 1.483 179.135 177.584 0.113 0.000 1.144 116 A CA -0.323 51.771 52.037 0.094 0.000 0.806 116 A CB 0.411 19.459 19.000 0.080 0.000 1.080 116 A HN 0.367 nan 8.150 nan 0.000 0.509 117 K N 3.482 123.937 120.400 0.092 0.000 2.081 117 K HA -0.298 4.029 4.320 0.012 0.000 0.222 117 K C 1.770 178.429 176.600 0.098 0.000 1.055 117 K CA 3.063 59.405 56.287 0.092 0.000 0.954 117 K CB -0.520 32.023 32.500 0.073 0.000 0.732 117 K HN 0.824 nan 8.250 nan 0.000 0.458 118 A N -0.351 122.519 122.820 0.084 0.000 2.014 118 A HA 0.122 4.450 4.320 0.012 0.000 0.218 118 A C 2.280 179.918 177.584 0.090 0.000 1.163 118 A CA 1.735 53.818 52.037 0.075 0.000 0.652 118 A CB -0.766 18.269 19.000 0.059 0.000 0.808 118 A HN 0.530 nan 8.150 nan 0.000 0.449 119 A N -0.141 122.756 122.820 0.130 0.000 1.897 119 A HA 0.262 4.590 4.320 0.012 0.000 0.215 119 A C 2.410 180.097 177.584 0.171 0.000 1.181 119 A CA 1.682 53.838 52.037 0.199 0.000 0.620 119 A CB -0.784 18.391 19.000 0.292 0.000 0.821 119 A HN 0.946 nan 8.150 nan 0.000 0.443 120 A N -0.311 122.623 122.820 0.191 0.000 2.016 120 A HA -0.044 4.283 4.320 0.012 0.000 0.217 120 A C 1.739 179.418 177.584 0.157 0.000 1.162 120 A CA 1.194 53.358 52.037 0.211 0.000 0.662 120 A CB -0.406 18.737 19.000 0.238 0.000 0.812 120 A HN 0.595 nan 8.150 nan 0.000 0.450 121 E N -0.282 119.982 120.200 0.107 0.000 2.472 121 E HA -0.085 4.273 4.350 0.012 0.000 0.200 121 E C 1.856 178.483 176.600 0.046 0.000 1.046 121 E CA 0.354 56.805 56.400 0.085 0.000 0.871 121 E CB -0.221 29.519 29.700 0.066 0.000 0.806 121 E HN 0.651 nan 8.360 nan 0.000 0.533 122 G N 0.578 109.365 108.800 -0.021 0.000 2.422 122 G HA2 -0.241 3.726 3.960 0.012 0.000 0.218 122 G HA3 -0.241 3.726 3.960 0.012 0.000 0.218 122 G C 1.243 176.102 174.900 -0.069 0.000 1.140 122 G CA 0.399 45.443 45.100 -0.093 0.000 0.775 122 G HN 0.333 nan 8.290 nan 0.000 0.545 123 H N 0.350 119.457 119.070 0.061 0.000 2.456 123 H HA 0.040 4.604 4.556 0.012 0.000 0.296 123 H C 2.604 178.026 175.328 0.158 0.000 1.079 123 H CA 0.828 56.989 56.048 0.188 0.000 1.322 123 H CB -0.016 29.831 29.762 0.140 0.000 1.388 123 H HN 0.317 nan 8.280 nan 0.000 0.538 124 L N 0.163 121.491 121.223 0.174 0.000 2.056 124 L HA -0.153 4.195 4.340 0.012 0.000 0.207 124 L C 2.704 179.624 176.870 0.084 0.000 1.078 124 L CA 1.060 55.958 54.840 0.097 0.000 0.749 124 L CB -0.261 41.828 42.059 0.051 0.000 0.901 124 L HN 0.178 nan 8.230 nan 0.000 0.433 125 R N 0.281 120.821 120.500 0.066 0.000 2.081 125 R HA -0.080 4.267 4.340 0.012 0.000 0.235 125 R C 2.342 178.685 176.300 0.071 0.000 1.131 125 R CA 1.233 57.358 56.100 0.043 0.000 0.960 125 R CB -0.967 29.342 30.300 0.014 0.000 0.856 125 R HN 0.386 nan 8.270 nan 0.000 0.436 126 G N -0.259 108.612 108.800 0.118 0.000 2.537 126 G HA2 -0.086 3.881 3.960 0.012 0.000 0.220 126 G HA3 -0.086 3.881 3.960 0.012 0.000 0.220 126 G C 0.977 176.010 174.900 0.221 0.000 1.111 126 G CA 1.051 46.243 45.100 0.153 0.000 0.748 126 G HN 0.573 nan 8.290 nan 0.000 0.564 127 G N -1.949 106.966 108.800 0.192 0.000 2.229 127 G HA2 0.218 4.185 3.960 0.012 0.000 0.189 127 G HA3 0.218 4.185 3.960 0.012 0.000 0.189 127 G C 0.480 175.444 174.900 0.107 0.000 1.000 127 G CA 0.373 45.561 45.100 0.147 0.000 0.663 127 G HN 1.260 nan 8.290 nan 0.000 0.493 128 A N -0.058 122.825 122.820 0.104 0.000 2.313 128 A HA 0.806 5.133 4.320 0.012 0.000 0.261 128 A C 1.221 178.758 177.584 -0.078 0.000 1.090 128 A CA 0.645 52.637 52.037 -0.076 0.000 0.807 128 A CB 0.423 19.282 19.000 -0.236 0.000 1.055 128 A HN 0.344 nan 8.150 nan 0.000 0.492 129 R N -0.645 119.745 120.500 -0.183 0.000 2.287 129 R HA 0.168 4.516 4.340 0.012 0.000 0.197 129 R C -0.422 175.795 176.300 -0.139 0.000 0.900 129 R CA 0.370 56.383 56.100 -0.145 0.000 1.052 129 R CB 0.308 30.493 30.300 -0.193 0.000 1.117 129 R HN 0.497 nan 8.270 nan 0.000 0.568 130 K N 0.907 121.128 120.400 -0.299 0.000 2.469 130 K HA 0.463 4.791 4.320 0.012 0.000 0.254 130 K C -1.190 175.324 176.600 -0.144 0.000 0.939 130 K CA -0.704 55.465 56.287 -0.197 0.000 0.812 130 K CB 3.076 35.380 32.500 -0.325 0.000 1.301 130 K HN -0.224 nan 8.250 nan 0.000 0.433 131 V N 1.284 121.175 119.914 -0.038 0.000 2.789 131 V HA 0.485 4.612 4.120 0.012 0.000 0.311 131 V C -0.780 175.312 176.094 -0.004 0.000 1.073 131 V CA -0.989 61.286 62.300 -0.042 0.000 0.921 131 V CB 2.391 34.229 31.823 0.025 0.000 1.009 131 V HN 0.438 nan 8.190 nan 0.000 0.426 132 V N 5.375 125.276 119.914 -0.022 0.000 2.376 132 V HA 0.472 4.599 4.120 0.012 0.000 0.287 132 V C -0.166 175.943 176.094 0.024 0.000 1.015 132 V CA -0.369 61.925 62.300 -0.010 0.000 0.834 132 V CB 1.596 33.391 31.823 -0.047 0.000 1.001 132 V HN 0.688 nan 8.190 nan 0.000 0.428 133 I N 4.057 124.663 120.570 0.061 0.000 2.396 133 I HA 0.164 4.342 4.170 0.012 0.000 0.289 133 I C 1.182 177.375 176.117 0.127 0.000 1.056 133 I CA 0.057 61.419 61.300 0.104 0.000 1.365 133 I CB 1.533 39.603 38.000 0.116 0.000 1.407 133 I HN 0.716 nan 8.210 nan 0.000 0.509 134 S N 4.836 120.632 115.700 0.161 0.000 2.930 134 S HA 0.579 5.057 4.470 0.012 0.000 0.257 134 S C 0.188 174.959 174.600 0.286 0.000 1.208 134 S CA -0.337 58.036 58.200 0.290 0.000 1.233 134 S CB -0.388 62.974 63.200 0.270 0.000 0.900 134 S HN 0.797 nan 8.310 nan 0.000 0.472 135 A N 0.544 123.489 122.820 0.209 0.000 2.522 135 A HA 0.675 5.003 4.320 0.012 0.000 0.291 135 A C -3.409 174.230 177.584 0.092 0.000 1.039 135 A CA -1.499 50.598 52.037 0.100 0.000 0.643 135 A CB -0.076 18.948 19.000 0.040 0.000 1.310 135 A HN 0.225 nan 8.150 nan 0.000 0.436 136 P HA 0.394 nan 4.420 nan 0.000 0.264 136 P C -0.015 177.312 177.300 0.045 0.000 1.193 136 P CA 0.843 63.970 63.100 0.044 0.000 0.763 136 P CB 0.900 32.612 31.700 0.019 0.000 0.810 137 A N 3.215 126.064 122.820 0.049 0.000 2.420 137 A HA 0.842 5.170 4.320 0.012 0.000 0.291 137 A C -0.151 177.457 177.584 0.040 0.000 1.228 137 A CA -0.131 51.937 52.037 0.052 0.000 0.933 137 A CB 0.644 19.681 19.000 0.062 0.000 1.428 137 A HN 0.539 nan 8.150 nan 0.000 0.493 138 S N -2.877 112.850 115.700 0.044 0.000 2.550 138 S HA 0.630 5.107 4.470 0.012 0.000 0.270 138 S C -0.103 174.522 174.600 0.043 0.000 1.145 138 S CA 0.229 58.451 58.200 0.036 0.000 0.852 138 S CB 1.100 64.318 63.200 0.030 0.000 1.119 138 S HN 2.666 nan 8.310 nan 0.000 0.465 139 G N 0.161 108.983 108.800 0.037 0.000 2.226 139 G HA2 0.375 4.343 3.960 0.012 0.000 0.176 139 G HA3 0.375 4.343 3.960 0.012 0.000 0.176 139 G C 1.192 176.118 174.900 0.043 0.000 1.042 139 G CA 0.445 45.570 45.100 0.042 0.000 0.732 139 G HN 2.476 nan 8.290 nan 0.000 0.494 140 G N -1.148 107.673 108.800 0.035 0.000 2.187 140 G HA2 0.127 4.095 3.960 0.012 0.000 0.261 140 G HA3 0.127 4.095 3.960 0.012 0.000 0.261 140 G C 0.971 175.891 174.900 0.032 0.000 1.000 140 G CA 1.290 46.410 45.100 0.034 0.000 0.718 140 G HN 2.365 nan 8.290 nan 0.000 0.519 141 A N -0.411 122.430 122.820 0.034 0.000 2.477 141 A HA 0.588 4.915 4.320 0.012 0.000 0.246 141 A C 0.716 178.292 177.584 -0.013 0.000 1.078 141 A CA 0.726 52.781 52.037 0.031 0.000 0.770 141 A CB 0.397 19.426 19.000 0.048 0.000 1.011 141 A HN 0.748 nan 8.150 nan 0.000 0.494 142 K N 1.846 122.202 120.400 -0.073 0.000 2.412 142 K HA 0.251 4.579 4.320 0.012 0.000 0.281 142 K C -0.310 176.238 176.600 -0.088 0.000 1.027 142 K CA 0.674 56.855 56.287 -0.176 0.000 0.989 142 K CB 0.140 32.313 32.500 -0.545 0.000 0.935 142 K HN 0.585 nan 8.250 nan 0.000 0.475 143 T N 5.742 120.263 114.554 -0.055 0.000 2.767 143 T HA 0.474 4.831 4.350 0.012 0.000 0.284 143 T C -0.548 174.146 174.700 -0.010 0.000 0.973 143 T CA -0.609 61.482 62.100 -0.016 0.000 0.996 143 T CB 0.298 69.168 68.868 0.003 0.000 0.927 143 T HN 0.405 nan 8.240 nan 0.000 0.456 144 L N 3.180 124.402 121.223 -0.002 0.000 2.385 144 L HA 0.716 5.063 4.340 0.012 0.000 0.273 144 L C -0.814 176.051 176.870 -0.008 0.000 0.990 144 L CA -1.141 53.705 54.840 0.010 0.000 0.821 144 L CB 2.139 44.212 42.059 0.024 0.000 1.279 144 L HN 0.319 nan 8.230 nan 0.000 0.412 145 V N 3.854 123.766 119.914 -0.002 0.000 2.407 145 V HA 0.343 4.471 4.120 0.012 0.000 0.291 145 V C 0.284 176.363 176.094 -0.025 0.000 1.018 145 V CA -0.664 61.620 62.300 -0.027 0.000 0.842 145 V CB 1.716 33.526 31.823 -0.021 0.000 0.996 145 V HN 0.666 nan 8.190 nan 0.000 0.426 146 M N 3.415 122.952 119.600 -0.105 0.000 2.290 146 M HA 0.168 4.655 4.480 0.012 0.000 0.356 146 M C 1.441 177.698 176.300 -0.071 0.000 1.448 146 M CA 1.403 56.574 55.300 -0.215 0.000 0.993 146 M CB -0.781 31.628 32.600 -0.318 0.000 1.934 146 M HN 1.098 nan 8.290 nan 0.000 0.461 147 G N 2.805 111.666 108.800 0.101 0.000 2.159 147 G HA2 -0.177 3.791 3.960 0.012 0.000 0.256 147 G HA3 -0.177 3.791 3.960 0.012 0.000 0.256 147 G C 0.436 175.313 174.900 -0.039 0.000 0.977 147 G CA 0.265 45.426 45.100 0.103 0.000 0.652 147 G HN 0.575 nan 8.290 nan 0.000 0.531 148 V N -0.403 119.456 119.914 -0.091 0.000 3.141 148 V HA 0.252 4.379 4.120 0.012 0.000 0.225 148 V C 1.283 177.231 176.094 -0.242 0.000 1.352 148 V CA 1.403 63.443 62.300 -0.433 0.000 1.316 148 V CB 0.564 32.211 31.823 -0.294 0.000 1.126 148 V HN 0.730 nan 8.190 nan 0.000 0.493 149 N N 0.147 118.807 118.700 -0.066 0.000 2.127 149 N HA -0.010 4.738 4.740 0.012 0.000 0.229 149 N C 0.971 176.471 175.510 -0.018 0.000 1.374 149 N CA 0.596 53.627 53.050 -0.031 0.000 0.763 149 N CB -0.819 37.669 38.487 0.002 0.000 1.269 149 N HN 0.678 nan 8.380 nan 0.000 0.516 150 H N -0.985 118.033 119.070 -0.086 0.000 2.518 150 H HA 0.068 4.631 4.556 0.012 0.000 0.289 150 H C 0.800 176.069 175.328 -0.097 0.000 1.051 150 H CA 1.572 57.521 56.048 -0.165 0.000 1.280 150 H CB -0.445 29.066 29.762 -0.418 0.000 1.380 150 H HN 0.334 nan 8.280 nan 0.000 0.566 151 H N 0.438 119.251 119.070 -0.429 0.000 2.547 151 H HA 0.024 4.587 4.556 0.012 0.000 0.272 151 H C 1.424 176.794 175.328 0.070 0.000 0.989 151 H CA 0.994 56.968 56.048 -0.123 0.000 1.214 151 H CB 0.245 29.870 29.762 -0.227 0.000 1.389 151 H HN 0.636 nan 8.280 nan 0.000 0.577 152 E N 0.137 120.439 120.200 0.170 0.000 2.418 152 E HA -0.140 4.218 4.350 0.012 0.000 0.197 152 E C -0.123 176.642 176.600 0.275 0.000 1.026 152 E CA -0.072 56.434 56.400 0.178 0.000 0.862 152 E CB -0.014 29.773 29.700 0.145 0.000 0.799 152 E HN 0.423 nan 8.360 nan 0.000 0.518 153 Y N 2.751 123.182 120.300 0.219 0.000 2.895 153 Y HA -0.084 4.474 4.550 0.012 0.000 0.334 153 Y C -0.244 175.739 175.900 0.137 0.000 1.261 153 Y CA -0.216 58.066 58.100 0.303 0.000 1.560 153 Y CB 0.116 38.731 38.460 0.258 0.000 1.253 153 Y HN -0.184 nan 8.280 nan 0.000 0.582 154 N N 7.688 125.910 118.700 -0.797 0.000 2.531 154 N HA 0.390 5.137 4.740 0.012 0.000 0.268 154 N C -2.373 172.435 175.510 -1.170 0.000 1.023 154 N CA -2.368 50.089 53.050 -0.989 0.000 0.896 154 N CB 1.954 39.899 38.487 -0.903 0.000 1.233 154 N HN 0.241 nan 8.380 nan 0.000 0.512 155 P HA -0.192 nan 4.420 nan 0.000 0.217 155 P C 0.602 177.645 177.300 -0.429 0.000 1.151 155 P CA 1.547 64.293 63.100 -0.590 0.000 0.849 155 P CB 0.263 31.778 31.700 -0.309 0.000 0.787 156 S N -2.825 112.673 115.700 -0.336 0.000 2.524 156 S HA 0.110 4.587 4.470 0.012 0.000 0.216 156 S C 1.646 176.238 174.600 -0.015 0.000 0.987 156 S CA 0.288 58.411 58.200 -0.129 0.000 0.909 156 S CB -0.214 62.940 63.200 -0.076 0.000 0.781 156 S HN 0.017 nan 8.310 nan 0.000 0.521 157 E N 1.160 121.219 120.200 -0.235 0.000 2.290 157 E HA 0.214 4.571 4.350 0.012 0.000 0.199 157 E C -0.286 176.375 176.600 0.102 0.000 0.912 157 E CA 0.395 56.753 56.400 -0.070 0.000 0.924 157 E CB 0.209 29.773 29.700 -0.227 0.000 0.901 157 E HN 0.726 nan 8.360 nan 0.000 0.487 158 H N -0.309 118.688 119.070 -0.120 0.000 2.741 158 H HA 0.237 4.801 4.556 0.013 0.000 0.282 158 H C -0.143 175.122 175.328 -0.106 0.000 1.122 158 H CA -0.203 55.855 56.048 0.017 0.000 1.293 158 H CB 0.729 30.597 29.762 0.177 0.000 1.415 158 H HN 0.179 nan 8.280 nan 0.000 0.472 159 H N 1.225 120.431 119.070 0.228 0.000 2.855 159 H HA 0.201 4.764 4.556 0.012 0.000 0.259 159 H C -0.112 175.278 175.328 0.104 0.000 0.972 159 H CA 0.089 56.219 56.048 0.137 0.000 1.213 159 H CB 1.110 30.912 29.762 0.067 0.000 1.451 159 H HN 0.269 nan 8.280 nan 0.000 0.484 160 V N 2.521 122.566 119.914 0.217 0.000 2.419 160 V HA 0.392 4.519 4.120 0.012 0.000 0.287 160 V C -0.662 175.498 176.094 0.111 0.000 1.017 160 V CA -0.795 61.590 62.300 0.141 0.000 0.844 160 V CB 1.600 33.505 31.823 0.137 0.000 1.011 160 V HN 0.169 nan 8.190 nan 0.000 0.429 161 V N 1.951 121.910 119.914 0.074 0.000 3.102 161 V HA 0.907 5.034 4.120 0.012 0.000 0.312 161 V C -0.322 175.787 176.094 0.025 0.000 1.135 161 V CA -0.694 61.627 62.300 0.035 0.000 1.022 161 V CB 2.277 34.113 31.823 0.022 0.000 1.056 161 V HN 0.689 nan 8.190 nan 0.000 0.436 162 S N 0.935 116.646 115.700 0.018 0.000 2.472 162 S HA 0.436 4.914 4.470 0.012 0.000 0.303 162 S C 0.368 174.982 174.600 0.022 0.000 1.099 162 S CA -0.402 57.820 58.200 0.037 0.000 1.077 162 S CB 1.278 64.510 63.200 0.052 0.000 1.031 162 S HN 0.981 nan 8.310 nan 0.000 0.487 163 N N 3.289 122.008 118.700 0.032 0.000 2.398 163 N HA 0.322 5.070 4.740 0.012 0.000 0.188 163 N C 0.656 176.225 175.510 0.098 0.000 1.122 163 N CA 0.952 53.988 53.050 -0.023 0.000 0.866 163 N CB -0.299 38.074 38.487 -0.191 0.000 0.970 163 N HN 1.001 nan 8.380 nan 0.000 0.462 164 A N -0.898 122.012 122.820 0.150 0.000 5.785 164 A HA -0.143 4.185 4.320 0.012 0.000 0.248 164 A C 0.124 177.860 177.584 0.253 0.000 2.271 164 A CA 0.496 52.630 52.037 0.161 0.000 0.708 164 A CB -2.145 16.923 19.000 0.114 0.000 0.990 164 A HN 0.815 nan 8.150 nan 0.000 0.343 165 S N -1.331 114.469 115.700 0.167 0.000 2.648 165 S HA 0.549 5.026 4.470 0.012 0.000 0.305 165 S C 1.345 175.975 174.600 0.051 0.000 1.094 165 S CA 0.203 58.410 58.200 0.011 0.000 0.983 165 S CB 1.050 64.232 63.200 -0.030 0.000 1.101 165 S HN 2.376 nan 8.310 nan 0.000 0.514 166 C N 0.236 119.436 119.300 -0.166 0.000 2.413 166 C HA -0.039 4.429 4.460 0.012 0.000 0.276 166 C C 2.491 177.595 174.990 0.190 0.000 1.248 166 C CA 1.322 60.408 59.018 0.112 0.000 1.742 166 C CB -2.301 25.528 27.740 0.149 0.000 2.017 166 C HN 0.911 nan 8.230 nan 0.000 0.481 167 T N 1.054 115.694 114.554 0.143 0.000 2.857 167 T HA -0.097 4.260 4.350 0.012 0.000 0.266 167 T C 1.880 176.513 174.700 -0.111 0.000 1.048 167 T CA 2.159 64.247 62.100 -0.019 0.000 1.139 167 T CB -0.617 68.305 68.868 0.089 0.000 0.874 167 T HN 0.682 nan 8.240 nan 0.000 0.455 168 T N 2.575 117.115 114.554 -0.024 0.000 2.746 168 T HA -0.082 4.276 4.350 0.012 0.000 0.267 168 T C 1.885 176.568 174.700 -0.029 0.000 1.039 168 T CA 0.842 62.930 62.100 -0.021 0.000 1.142 168 T CB -0.323 68.557 68.868 0.020 0.000 0.866 168 T HN 0.334 nan 8.240 nan 0.000 0.444 169 N N 0.373 119.087 118.700 0.023 0.000 2.573 169 N HA -0.032 4.715 4.740 0.012 0.000 0.187 169 N C 1.777 177.251 175.510 -0.061 0.000 1.107 169 N CA 0.383 53.447 53.050 0.023 0.000 0.918 169 N CB -0.190 38.377 38.487 0.133 0.000 0.966 169 N HN 0.419 nan 8.380 nan 0.000 0.448 170 C N -0.596 118.582 119.300 -0.205 0.000 2.535 170 C HA 0.285 4.753 4.460 0.012 0.000 0.310 170 C C 2.440 177.286 174.990 -0.240 0.000 1.344 170 C CA -0.338 58.474 59.018 -0.345 0.000 1.831 170 C CB -0.887 26.250 27.740 -1.004 0.000 2.284 170 C HN 0.323 nan 8.230 nan 0.000 0.523 171 L N 1.271 122.369 121.223 -0.209 0.000 2.049 171 L HA 0.119 4.466 4.340 0.012 0.000 0.203 171 L C 2.943 179.755 176.870 -0.096 0.000 1.074 171 L CA 1.635 56.389 54.840 -0.144 0.000 0.749 171 L CB -0.799 41.188 42.059 -0.119 0.000 0.907 171 L HN 0.410 nan 8.230 nan 0.000 0.439 172 A N 1.032 123.811 122.820 -0.067 0.000 1.896 172 A HA -0.237 4.091 4.320 0.012 0.000 0.220 172 A C -0.256 177.330 177.584 0.002 0.000 1.206 172 A CA 2.473 54.494 52.037 -0.027 0.000 0.647 172 A CB -2.178 16.809 19.000 -0.022 0.000 0.828 172 A HN 0.374 nan 8.150 nan 0.000 0.455 173 P HA -0.125 nan 4.420 nan 0.000 0.219 173 P C 1.226 178.532 177.300 0.010 0.000 1.146 173 P CA 0.875 63.987 63.100 0.020 0.000 0.808 173 P CB -0.017 31.680 31.700 -0.005 0.000 0.779 174 I N -1.667 118.869 120.570 -0.056 0.000 2.339 174 I HA -0.098 4.080 4.170 0.012 0.000 0.245 174 I C 2.244 178.271 176.117 -0.150 0.000 1.096 174 I CA 1.106 62.328 61.300 -0.130 0.000 1.408 174 I CB -1.408 36.489 38.000 -0.172 0.000 1.092 174 I HN -0.147 nan 8.210 nan 0.000 0.423 175 V N 1.008 120.845 119.914 -0.128 0.000 2.332 175 V HA -0.310 3.818 4.120 0.012 0.000 0.248 175 V C 2.631 178.705 176.094 -0.033 0.000 1.055 175 V CA 1.967 64.188 62.300 -0.132 0.000 1.038 175 V CB -1.034 30.734 31.823 -0.091 0.000 0.651 175 V HN 0.490 nan 8.190 nan 0.000 0.450 176 H N -0.278 118.764 119.070 -0.046 0.000 2.319 176 H HA -0.143 4.420 4.556 0.012 0.000 0.299 176 H C 2.316 177.680 175.328 0.059 0.000 1.092 176 H CA 2.226 58.283 56.048 0.016 0.000 1.302 176 H CB 0.136 29.924 29.762 0.043 0.000 1.373 176 H HN 0.282 nan 8.280 nan 0.000 0.497 177 V N 1.499 121.436 119.914 0.037 0.000 2.343 177 V HA -0.273 3.854 4.120 0.012 0.000 0.247 177 V C 3.012 179.124 176.094 0.031 0.000 1.051 177 V CA 1.526 63.851 62.300 0.042 0.000 1.036 177 V CB -0.637 31.172 31.823 -0.024 0.000 0.654 177 V HN 0.342 nan 8.190 nan 0.000 0.451 178 L N -0.447 120.754 121.223 -0.037 0.000 2.012 178 L HA -0.195 4.152 4.340 0.012 0.000 0.210 178 L C 2.449 179.390 176.870 0.118 0.000 1.073 178 L CA 1.497 56.358 54.840 0.036 0.000 0.748 178 L CB -0.718 41.241 42.059 -0.167 0.000 0.891 178 L HN 0.222 nan 8.230 nan 0.000 0.431 179 V N -0.266 119.648 119.914 -0.001 0.000 2.323 179 V HA -0.253 3.874 4.120 0.012 0.000 0.244 179 V C 2.477 178.532 176.094 -0.065 0.000 1.041 179 V CA 1.769 64.060 62.300 -0.015 0.000 1.025 179 V CB -0.519 31.282 31.823 -0.036 0.000 0.656 179 V HN 0.425 nan 8.190 nan 0.000 0.451 180 K N 0.040 120.341 120.400 -0.165 0.000 2.147 180 K HA -0.172 4.155 4.320 0.012 0.000 0.205 180 K C 1.809 178.349 176.600 -0.101 0.000 1.049 180 K CA 1.257 57.424 56.287 -0.200 0.000 0.936 180 K CB 0.008 32.280 32.500 -0.380 0.000 0.722 180 K HN 0.348 nan 8.250 nan 0.000 0.446 181 E N -0.534 119.667 120.200 0.003 0.000 2.502 181 E HA 0.009 4.367 4.350 0.012 0.000 0.194 181 E C 0.968 177.463 176.600 -0.175 0.000 1.062 181 E CA 0.758 57.158 56.400 0.001 0.000 0.867 181 E CB 0.578 30.409 29.700 0.219 0.000 0.888 181 E HN 0.608 nan 8.360 nan 0.000 0.510 182 G N 0.703 109.435 108.800 -0.114 0.000 2.179 182 G HA2 -0.339 3.629 3.960 0.012 0.000 0.260 182 G HA3 -0.339 3.629 3.960 0.012 0.000 0.260 182 G C 0.844 175.646 174.900 -0.162 0.000 0.977 182 G CA 0.406 45.411 45.100 -0.158 0.000 0.641 182 G HN 0.305 nan 8.290 nan 0.000 0.533 183 F N 1.249 121.211 119.950 0.020 0.000 2.113 183 F HA 0.339 4.873 4.527 0.013 0.000 0.297 183 F C 2.184 178.047 175.800 0.105 0.000 1.103 183 F CA 2.423 60.465 58.000 0.071 0.000 1.248 183 F CB -0.462 38.590 39.000 0.087 0.000 0.999 183 F HN 1.120 nan 8.300 nan 0.000 0.475 184 G N -0.214 108.742 108.800 0.260 0.000 2.758 184 G HA2 -0.028 3.940 3.960 0.012 0.000 0.686 184 G HA3 -0.028 3.940 3.960 0.012 0.000 0.686 184 G C -1.372 173.672 174.900 0.241 0.000 1.389 184 G CA -0.661 44.548 45.100 0.182 0.000 0.845 184 G HN 0.219 nan 8.290 nan 0.000 0.572 185 V N 2.061 122.078 119.914 0.171 0.000 2.462 185 V HA 0.389 4.516 4.120 0.012 0.000 0.288 185 V C 1.141 177.327 176.094 0.153 0.000 1.020 185 V CA 0.480 62.903 62.300 0.205 0.000 0.857 185 V CB 1.107 32.982 31.823 0.087 0.000 1.013 185 V HN 1.071 nan 8.190 nan 0.000 0.431 186 Q N 3.581 123.481 119.800 0.167 0.000 2.008 186 Q HA 0.018 4.366 4.340 0.012 0.000 0.196 186 Q C 0.558 176.615 176.000 0.095 0.000 0.973 186 Q CA 1.753 57.620 55.803 0.106 0.000 0.826 186 Q CB 0.497 29.288 28.738 0.088 0.000 0.894 186 Q HN 0.820 nan 8.270 nan 0.000 0.439 187 T N -2.277 112.344 114.554 0.111 0.000 2.956 187 T HA 0.729 5.086 4.350 0.012 0.000 0.312 187 T C -0.547 174.222 174.700 0.116 0.000 1.151 187 T CA -0.479 61.676 62.100 0.091 0.000 1.024 187 T CB 1.796 70.706 68.868 0.070 0.000 1.140 187 T HN 0.300 nan 8.240 nan 0.000 0.473 188 G N 1.328 110.185 108.800 0.093 0.000 2.682 188 G HA2 0.660 4.628 3.960 0.012 0.000 0.300 188 G HA3 0.660 4.628 3.960 0.012 0.000 0.300 188 G C -1.713 173.219 174.900 0.053 0.000 1.391 188 G CA -0.938 44.223 45.100 0.102 0.000 0.990 188 G HN 0.861 nan 8.290 nan 0.000 0.501 189 L N 1.561 122.810 121.223 0.044 0.000 2.385 189 L HA 0.698 5.046 4.340 0.012 0.000 0.273 189 L C -0.104 176.783 176.870 0.028 0.000 0.990 189 L CA -0.918 53.941 54.840 0.032 0.000 0.821 189 L CB 2.214 44.297 42.059 0.040 0.000 1.279 189 L HN 0.784 nan 8.230 nan 0.000 0.412 190 M N 1.366 120.976 119.600 0.018 0.000 2.591 190 M HA 0.764 5.251 4.480 0.012 0.000 0.306 190 M C -0.958 175.358 176.300 0.027 0.000 1.190 190 M CA -0.094 55.216 55.300 0.016 0.000 0.889 190 M CB 2.361 34.956 32.600 -0.009 0.000 1.728 190 M HN 0.245 nan 8.290 nan 0.000 0.458 191 T N 0.825 115.408 114.554 0.048 0.000 2.893 191 T HA 0.646 5.004 4.350 0.012 0.000 0.291 191 T C -1.238 173.515 174.700 0.088 0.000 1.028 191 T CA -0.607 61.546 62.100 0.088 0.000 0.995 191 T CB 1.861 70.840 68.868 0.185 0.000 1.051 191 T HN 0.801 nan 8.240 nan 0.000 0.470 192 T N 2.842 117.464 114.554 0.114 0.000 2.892 192 T HA 0.477 4.835 4.350 0.012 0.000 0.311 192 T C -0.507 174.305 174.700 0.187 0.000 1.033 192 T CA -0.578 61.610 62.100 0.147 0.000 0.991 192 T CB -0.239 68.758 68.868 0.214 0.000 0.981 192 T HN 0.341 nan 8.240 nan 0.000 0.457 193 I N 6.630 127.270 120.570 0.117 0.000 2.471 193 I HA 0.198 4.375 4.170 0.012 0.000 0.294 193 I C 0.774 176.934 176.117 0.072 0.000 1.123 193 I CA 0.130 61.495 61.300 0.110 0.000 1.336 193 I CB -0.226 37.769 38.000 -0.009 0.000 1.430 193 I HN 0.539 nan 8.210 nan 0.000 0.533 194 H N 5.268 124.361 119.070 0.039 0.000 2.459 194 H HA 0.406 4.969 4.556 0.012 0.000 0.332 194 H C -0.178 175.131 175.328 -0.031 0.000 1.094 194 H CA -0.582 55.456 56.048 -0.016 0.000 1.224 194 H CB 1.635 31.405 29.762 0.013 0.000 1.449 194 H HN 0.583 nan 8.280 nan 0.000 0.484 195 S N 4.366 119.940 115.700 -0.209 0.000 2.564 195 S HA 0.072 4.549 4.470 0.012 0.000 0.278 195 S C -0.005 174.582 174.600 -0.021 0.000 1.333 195 S CA -0.785 57.298 58.200 -0.194 0.000 1.048 195 S CB 0.040 63.026 63.200 -0.357 0.000 0.900 195 S HN 0.495 nan 8.310 nan 0.000 0.505 196 Y N 0.959 121.323 120.300 0.106 0.000 2.652 196 Y HA 0.445 5.002 4.550 0.012 0.000 0.344 196 Y C 0.699 176.656 175.900 0.094 0.000 1.254 196 Y CA -0.403 57.758 58.100 0.101 0.000 1.480 196 Y CB -0.565 37.934 38.460 0.064 0.000 1.345 196 Y HN 0.899 nan 8.280 nan 0.000 0.617 197 T N -1.743 112.998 114.554 0.311 0.000 2.773 197 T HA 0.683 5.041 4.350 0.012 0.000 0.278 197 T C 1.037 175.842 174.700 0.174 0.000 1.011 197 T CA -0.641 61.584 62.100 0.207 0.000 1.014 197 T CB 1.206 70.148 68.868 0.123 0.000 1.293 197 T HN 0.957 nan 8.240 nan 0.000 0.554 198 A N 0.519 123.406 122.820 0.112 0.000 2.076 198 A HA -0.020 4.308 4.320 0.012 0.000 0.220 198 A C 2.379 179.994 177.584 0.051 0.000 1.160 198 A CA 2.414 54.496 52.037 0.075 0.000 0.653 198 A CB -1.798 17.233 19.000 0.051 0.000 0.801 198 A HN 1.132 nan 8.150 nan 0.000 0.455 199 T N -2.488 112.094 114.554 0.047 0.000 2.951 199 T HA -0.017 4.340 4.350 0.012 0.000 0.268 199 T C 1.089 175.808 174.700 0.031 0.000 1.073 199 T CA 0.837 62.955 62.100 0.030 0.000 1.134 199 T CB -0.246 68.633 68.868 0.019 0.000 0.884 199 T HN 0.593 nan 8.240 nan 0.000 0.479 200 Q N 0.739 120.567 119.800 0.046 0.000 2.407 200 Q HA 0.505 4.852 4.340 0.012 0.000 0.214 200 Q C -0.644 175.352 176.000 -0.007 0.000 1.043 200 Q CA -0.247 55.574 55.803 0.030 0.000 0.983 200 Q CB 0.634 29.407 28.738 0.058 0.000 1.211 200 Q HN 0.266 nan 8.270 nan 0.000 0.564 201 K N -0.964 119.417 120.400 -0.033 0.000 2.281 201 K HA 0.201 4.528 4.320 0.012 0.000 0.242 201 K C 0.735 177.277 176.600 -0.096 0.000 0.971 201 K CA -0.214 56.042 56.287 -0.051 0.000 0.834 201 K CB 1.511 33.992 32.500 -0.032 0.000 1.181 201 K HN 0.694 nan 8.250 nan 0.000 0.435 202 T N -2.401 112.100 114.554 -0.089 0.000 2.812 202 T HA -0.019 4.338 4.350 0.012 0.000 0.264 202 T C 0.910 175.563 174.700 -0.078 0.000 1.042 202 T CA 0.943 62.980 62.100 -0.105 0.000 1.140 202 T CB -0.295 68.528 68.868 -0.074 0.000 0.870 202 T HN 0.338 nan 8.240 nan 0.000 0.445 203 V N -1.583 118.299 119.914 -0.054 0.000 3.102 203 V HA 0.546 4.673 4.120 0.012 0.000 0.312 203 V C -1.405 174.668 176.094 -0.035 0.000 1.135 203 V CA -1.533 60.742 62.300 -0.041 0.000 1.022 203 V CB 1.726 33.529 31.823 -0.033 0.000 1.056 203 V HN 0.055 nan 8.190 nan 0.000 0.436 204 D N 2.139 122.521 120.400 -0.030 0.000 2.570 204 D HA 0.445 5.093 4.640 0.012 0.000 0.243 204 D C 0.344 176.621 176.300 -0.037 0.000 1.171 204 D CA 1.647 55.630 54.000 -0.030 0.000 0.879 204 D CB 0.777 41.560 40.800 -0.029 0.000 1.143 204 D HN 1.140 nan 8.370 nan 0.000 0.511 205 G N 0.403 109.180 108.800 -0.038 0.000 2.725 205 G HA2 0.435 4.402 3.960 0.012 0.000 0.288 205 G HA3 0.435 4.402 3.960 0.012 0.000 0.288 205 G C -0.718 174.150 174.900 -0.054 0.000 1.399 205 G CA -0.653 44.421 45.100 -0.044 0.000 0.859 205 G HN 0.300 nan 8.290 nan 0.000 0.479 206 V N 0.757 120.635 119.914 -0.059 0.000 2.540 206 V HA 0.432 4.559 4.120 0.012 0.000 0.297 206 V C 0.704 176.775 176.094 -0.037 0.000 1.024 206 V CA 0.749 63.007 62.300 -0.071 0.000 1.105 206 V CB 1.134 32.919 31.823 -0.064 0.000 0.938 206 V HN 0.805 nan 8.190 nan 0.000 0.482 207 S N 3.431 119.112 115.700 -0.031 0.000 2.592 207 S HA 0.159 4.637 4.470 0.012 0.000 0.151 207 S C 0.499 175.163 174.600 0.106 0.000 1.280 207 S CA -0.057 58.163 58.200 0.033 0.000 1.187 207 S CB 0.968 64.198 63.200 0.049 0.000 1.471 207 S HN 0.811 nan 8.310 nan 0.000 0.409 208 V N 1.383 121.356 119.914 0.099 0.000 2.720 208 V HA 0.067 4.195 4.120 0.012 0.000 0.256 208 V C 1.864 178.118 176.094 0.266 0.000 1.082 208 V CA 1.141 63.569 62.300 0.214 0.000 1.101 208 V CB -0.572 31.332 31.823 0.135 0.000 0.693 208 V HN 0.498 nan 8.190 nan 0.000 0.479 209 K N 0.398 120.891 120.400 0.156 0.000 2.444 209 K HA 0.218 4.545 4.320 0.012 0.000 0.193 209 K C 0.296 176.948 176.600 0.086 0.000 1.024 209 K CA 0.550 56.895 56.287 0.096 0.000 1.077 209 K CB -0.017 32.511 32.500 0.047 0.000 0.833 209 K HN 0.692 nan 8.250 nan 0.000 0.517 210 D N -0.990 119.512 120.400 0.169 0.000 2.491 210 D HA 0.001 4.649 4.640 0.012 0.000 0.232 210 D C 0.131 176.592 176.300 0.267 0.000 1.334 210 D CA -0.244 53.836 54.000 0.133 0.000 0.909 210 D CB -0.187 40.652 40.800 0.065 0.000 1.513 210 D HN -0.239 nan 8.370 nan 0.000 0.514 211 W N 2.771 124.066 121.300 -0.010 0.000 2.317 211 W HA -0.105 4.559 4.660 0.006 0.000 0.318 211 W C 2.177 178.695 176.519 -0.002 0.000 1.227 211 W CA 0.815 58.156 57.345 -0.005 0.000 1.269 211 W CB -0.674 28.783 29.460 -0.004 0.000 1.155 211 W HN 0.417 nan 8.180 nan 0.000 0.484 212 R N -0.717 119.920 120.500 0.228 0.000 2.120 212 R HA -0.070 4.278 4.340 0.012 0.000 0.234 212 R C 2.361 178.719 176.300 0.096 0.000 1.123 212 R CA 1.414 57.594 56.100 0.133 0.000 0.975 212 R CB -1.320 29.034 30.300 0.091 0.000 0.866 212 R HN 0.266 nan 8.270 nan 0.000 0.446 213 G N 0.296 109.150 108.800 0.090 0.000 2.625 213 G HA2 -0.122 3.845 3.960 0.012 0.000 0.214 213 G HA3 -0.122 3.845 3.960 0.012 0.000 0.214 213 G C 1.219 176.150 174.900 0.051 0.000 1.132 213 G CA 0.595 45.733 45.100 0.064 0.000 0.782 213 G HN 0.450 nan 8.290 nan 0.000 0.538 214 G N -0.178 108.654 108.800 0.054 0.000 2.939 214 G HA2 0.104 4.072 3.960 0.012 0.000 0.210 214 G HA3 0.104 4.072 3.960 0.012 0.000 0.210 214 G C 0.885 175.788 174.900 0.005 0.000 1.160 214 G CA -0.512 44.600 45.100 0.020 0.000 0.770 214 G HN 0.144 nan 8.290 nan 0.000 0.543 215 R N 0.777 121.289 120.500 0.020 0.000 2.582 215 R HA 0.395 4.742 4.340 0.012 0.000 0.271 215 R C 0.470 176.768 176.300 -0.003 0.000 1.078 215 R CA -0.360 55.746 56.100 0.011 0.000 1.127 215 R CB 0.358 30.677 30.300 0.031 0.000 1.038 215 R HN 0.084 nan 8.270 nan 0.000 0.500 216 A N 2.107 124.917 122.820 -0.016 0.000 2.540 216 A HA 0.089 4.416 4.320 0.012 0.000 0.268 216 A C 1.447 179.006 177.584 -0.043 0.000 1.061 216 A CA 0.845 52.859 52.037 -0.038 0.000 0.821 216 A CB -0.290 18.692 19.000 -0.031 0.000 0.970 216 A HN 0.851 nan 8.150 nan 0.000 0.524 217 A N 3.674 126.438 122.820 -0.094 0.000 1.877 217 A HA 0.156 4.484 4.320 0.012 0.000 0.216 217 A C 2.241 179.758 177.584 -0.113 0.000 1.186 217 A CA 1.823 53.793 52.037 -0.111 0.000 0.620 217 A CB -0.740 18.118 19.000 -0.236 0.000 0.822 217 A HN 1.830 nan 8.150 nan 0.000 0.443 218 A N -0.436 122.241 122.820 -0.238 0.000 2.239 218 A HA 0.293 4.621 4.320 0.012 0.000 0.209 218 A C 1.269 178.864 177.584 0.019 0.000 1.171 218 A CA 1.313 53.292 52.037 -0.096 0.000 0.768 218 A CB -0.727 18.182 19.000 -0.152 0.000 0.790 218 A HN 1.272 nan 8.150 nan 0.000 0.478 219 V N -4.218 115.702 119.914 0.010 0.000 3.070 219 V HA 0.444 4.571 4.120 0.012 0.000 0.355 219 V C -0.745 175.372 176.094 0.038 0.000 1.400 219 V CA -0.776 61.540 62.300 0.026 0.000 1.170 219 V CB -0.715 31.113 31.823 0.008 0.000 1.169 219 V HN 0.284 nan 8.190 nan 0.000 0.554 220 N N 0.515 119.250 118.700 0.058 0.000 2.484 220 N HA 0.594 5.341 4.740 0.012 0.000 0.269 220 N C -1.476 174.095 175.510 0.101 0.000 1.237 220 N CA -0.435 52.656 53.050 0.069 0.000 0.838 220 N CB 2.820 41.343 38.487 0.062 0.000 1.593 220 N HN 0.187 nan 8.380 nan 0.000 0.485 221 I N 2.410 123.042 120.570 0.104 0.000 2.337 221 I HA 0.372 4.550 4.170 0.012 0.000 0.285 221 I C -0.286 175.940 176.117 0.182 0.000 1.041 221 I CA -0.388 60.996 61.300 0.141 0.000 1.199 221 I CB 0.554 38.611 38.000 0.095 0.000 1.370 221 I HN 0.276 nan 8.210 nan 0.000 0.470 222 I N 8.861 129.544 120.570 0.189 0.000 2.307 222 I HA 0.321 4.499 4.170 0.012 0.000 0.289 222 I C -2.298 173.900 176.117 0.136 0.000 1.021 222 I CA -1.852 59.540 61.300 0.153 0.000 1.224 222 I CB 1.168 39.234 38.000 0.110 0.000 1.376 222 I HN 0.219 nan 8.210 nan 0.000 0.470 223 P HA 0.240 nan 4.420 nan 0.000 0.274 223 P C -0.751 176.461 177.300 -0.145 0.000 1.237 223 P CA -0.400 62.614 63.100 -0.144 0.000 0.793 223 P CB 1.098 32.734 31.700 -0.106 0.000 0.977 224 S N -0.137 115.417 115.700 -0.244 0.000 2.542 224 S HA 0.482 4.960 4.470 0.012 0.000 0.276 224 S C -0.864 173.630 174.600 -0.177 0.000 1.148 224 S CA -0.599 57.506 58.200 -0.157 0.000 0.886 224 S CB 0.446 63.581 63.200 -0.108 0.000 1.109 224 S HN 0.520 nan 8.310 nan 0.000 0.458 225 T N 1.183 115.659 114.554 -0.129 0.000 2.868 225 T HA 0.660 5.018 4.350 0.012 0.000 0.292 225 T C 0.140 174.781 174.700 -0.098 0.000 1.028 225 T CA -0.347 61.686 62.100 -0.112 0.000 1.059 225 T CB 1.377 70.192 68.868 -0.087 0.000 0.991 225 T HN 0.619 nan 8.240 nan 0.000 0.531 226 T N -0.315 114.188 114.554 -0.084 0.000 2.900 226 T HA 0.618 4.976 4.350 0.012 0.000 0.303 226 T C 0.863 175.532 174.700 -0.051 0.000 1.142 226 T CA -0.166 61.891 62.100 -0.071 0.000 1.007 226 T CB 1.340 70.164 68.868 -0.074 0.000 1.156 226 T HN 0.903 nan 8.240 nan 0.000 0.490 227 G N 0.914 109.689 108.800 -0.043 0.000 3.233 227 G HA2 0.434 4.402 3.960 0.012 0.000 0.234 227 G HA3 0.434 4.402 3.960 0.012 0.000 0.234 227 G C 1.413 176.299 174.900 -0.023 0.000 1.137 227 G CA 0.641 45.724 45.100 -0.029 0.000 0.763 227 G HN 0.885 nan 8.290 nan 0.000 0.549 228 A N 1.511 124.314 122.820 -0.028 0.000 1.865 228 A HA 0.149 4.477 4.320 0.012 0.000 0.217 228 A C 2.751 180.322 177.584 -0.022 0.000 1.191 228 A CA 2.323 54.346 52.037 -0.022 0.000 0.623 228 A CB -0.790 18.196 19.000 -0.024 0.000 0.826 228 A HN 0.767 nan 8.150 nan 0.000 0.444 229 A N -0.754 122.051 122.820 -0.025 0.000 2.015 229 A HA -0.122 4.206 4.320 0.012 0.000 0.219 229 A C 2.089 179.664 177.584 -0.015 0.000 1.163 229 A CA 1.962 53.985 52.037 -0.024 0.000 0.646 229 A CB -0.369 18.618 19.000 -0.022 0.000 0.806 229 A HN 0.567 nan 8.150 nan 0.000 0.448 230 K N -0.453 119.939 120.400 -0.013 0.000 2.366 230 K HA 0.171 4.498 4.320 0.012 0.000 0.198 230 K C 1.712 178.310 176.600 -0.003 0.000 1.044 230 K CA 0.820 57.103 56.287 -0.007 0.000 0.973 230 K CB -0.175 32.320 32.500 -0.008 0.000 0.767 230 K HN 0.348 nan 8.250 nan 0.000 0.475 231 A N 0.247 123.065 122.820 -0.004 0.000 2.169 231 A HA 0.032 4.359 4.320 0.012 0.000 0.212 231 A C 1.896 179.482 177.584 0.003 0.000 1.153 231 A CA 0.416 52.453 52.037 0.001 0.000 0.756 231 A CB -0.100 18.902 19.000 0.003 0.000 0.813 231 A HN 0.126 nan 8.150 nan 0.000 0.471 232 V N 0.050 119.963 119.914 -0.002 0.000 2.392 232 V HA -0.218 3.909 4.120 0.012 0.000 0.249 232 V C 2.787 178.887 176.094 0.010 0.000 1.059 232 V CA 1.962 64.262 62.300 -0.000 0.000 1.051 232 V CB -1.206 30.610 31.823 -0.011 0.000 0.658 232 V HN 0.599 nan 8.190 nan 0.000 0.455 233 G N -0.768 108.038 108.800 0.009 0.000 2.442 233 G HA2 -0.298 3.669 3.960 0.012 0.000 0.219 233 G HA3 -0.298 3.669 3.960 0.012 0.000 0.219 233 G C 1.607 176.518 174.900 0.017 0.000 1.141 233 G CA 1.130 46.238 45.100 0.014 0.000 0.763 233 G HN 0.439 nan 8.290 nan 0.000 0.554 234 M N -0.147 119.462 119.600 0.014 0.000 2.159 234 M HA -0.058 4.429 4.480 0.012 0.000 0.263 234 M C 2.514 178.825 176.300 0.018 0.000 1.063 234 M CA 1.007 56.316 55.300 0.014 0.000 1.110 234 M CB -0.128 32.479 32.600 0.011 0.000 1.374 234 M HN 0.133 nan 8.290 nan 0.000 0.411 235 V N -0.401 119.524 119.914 0.019 0.000 2.878 235 V HA 0.008 4.135 4.120 0.012 0.000 0.250 235 V C 1.089 177.206 176.094 0.039 0.000 1.075 235 V CA 0.970 63.283 62.300 0.022 0.000 1.096 235 V CB 0.091 31.921 31.823 0.012 0.000 0.724 235 V HN 0.362 nan 8.190 nan 0.000 0.467 236 I N 0.277 120.874 120.570 0.044 0.000 2.925 236 I HA 0.230 4.407 4.170 0.012 0.000 0.296 236 I C -1.899 174.243 176.117 0.042 0.000 1.413 236 I CA -1.387 59.950 61.300 0.062 0.000 0.932 236 I CB 1.495 39.541 38.000 0.077 0.000 1.873 236 I HN 0.091 nan 8.210 nan 0.000 0.619 237 P HA -0.298 nan 4.420 nan 0.000 0.221 237 P C 1.735 179.051 177.300 0.026 0.000 1.153 237 P CA 1.802 64.919 63.100 0.028 0.000 0.858 237 P CB 0.121 31.838 31.700 0.028 0.000 0.783 238 S N -2.084 113.633 115.700 0.028 0.000 2.447 238 S HA -0.108 4.370 4.470 0.012 0.000 0.233 238 S C 1.548 176.164 174.600 0.026 0.000 1.006 238 S CA 1.572 59.787 58.200 0.025 0.000 0.957 238 S CB -1.599 61.615 63.200 0.023 0.000 0.773 238 S HN 0.312 nan 8.310 nan 0.000 0.507 239 T N -1.318 113.251 114.554 0.025 0.000 3.251 239 T HA 0.323 4.681 4.350 0.012 0.000 0.259 239 T C 0.041 174.753 174.700 0.020 0.000 0.998 239 T CA -0.599 61.514 62.100 0.023 0.000 0.905 239 T CB -0.068 68.809 68.868 0.015 0.000 1.067 239 T HN 0.218 nan 8.240 nan 0.000 0.569 240 Q N 1.414 121.227 119.800 0.020 0.000 2.296 240 Q HA 0.490 4.838 4.340 0.012 0.000 0.262 240 Q C 1.352 177.363 176.000 0.017 0.000 0.981 240 Q CA 1.180 56.994 55.803 0.017 0.000 0.905 240 Q CB 0.123 28.871 28.738 0.017 0.000 1.186 240 Q HN 0.630 nan 8.270 nan 0.000 0.399 241 G N 4.048 112.857 108.800 0.015 0.000 2.162 241 G HA2 -0.324 3.644 3.960 0.012 0.000 0.260 241 G HA3 -0.324 3.644 3.960 0.012 0.000 0.260 241 G C 0.538 175.449 174.900 0.019 0.000 0.976 241 G CA 0.644 45.753 45.100 0.015 0.000 0.655 241 G HN 0.637 nan 8.290 nan 0.000 0.533 242 K N -0.940 119.473 120.400 0.023 0.000 2.360 242 K HA 0.460 4.787 4.320 0.012 0.000 0.196 242 K C 0.756 177.374 176.600 0.031 0.000 1.049 242 K CA 0.272 56.578 56.287 0.031 0.000 1.049 242 K CB 0.579 33.102 32.500 0.039 0.000 0.881 242 K HN 0.417 nan 8.250 nan 0.000 0.542 243 L N -0.679 120.555 121.223 0.020 0.000 2.327 243 L HA 0.545 4.893 4.340 0.012 0.000 0.258 243 L C -0.292 176.581 176.870 0.006 0.000 1.024 243 L CA -0.834 54.014 54.840 0.014 0.000 0.825 243 L CB 2.343 44.403 42.059 0.002 0.000 1.386 243 L HN -0.227 nan 8.230 nan 0.000 0.417 244 T N -0.507 114.049 114.554 0.003 0.000 2.722 244 T HA 0.716 5.073 4.350 0.012 0.000 0.314 244 T C -1.471 173.225 174.700 -0.007 0.000 1.675 244 T CA 0.089 62.186 62.100 -0.005 0.000 1.003 244 T CB 1.837 70.703 68.868 -0.003 0.000 1.602 244 T HN 1.112 nan 8.240 nan 0.000 0.496 245 G N 1.270 110.059 108.800 -0.019 0.000 2.368 245 G HA2 0.561 4.529 3.960 0.012 0.000 0.293 245 G HA3 0.561 4.529 3.960 0.012 0.000 0.293 245 G C -1.123 173.746 174.900 -0.051 0.000 1.467 245 G CA -0.181 44.906 45.100 -0.022 0.000 0.804 245 G HN 0.981 nan 8.290 nan 0.000 0.535 246 M N -0.906 118.650 119.600 -0.073 0.000 2.861 246 M HA 0.921 5.409 4.480 0.012 0.000 0.294 246 M C -0.356 175.845 176.300 -0.165 0.000 1.185 246 M CA -0.971 54.236 55.300 -0.155 0.000 0.809 246 M CB 2.092 34.537 32.600 -0.258 0.000 1.722 246 M HN 0.954 nan 8.290 nan 0.000 0.496 247 S N -0.289 115.246 115.700 -0.275 0.000 2.548 247 S HA 0.721 5.199 4.470 0.012 0.000 0.276 247 S C -2.035 172.363 174.600 -0.336 0.000 1.129 247 S CA -0.617 57.472 58.200 -0.185 0.000 0.931 247 S CB 1.188 64.329 63.200 -0.099 0.000 1.068 247 S HN 0.557 nan 8.310 nan 0.000 0.480 248 F N 4.002 123.981 119.950 0.049 0.000 2.359 248 F HA 0.504 5.036 4.527 0.009 0.000 0.369 248 F C 0.712 176.558 175.800 0.075 0.000 1.084 248 F CA -0.802 57.228 58.000 0.050 0.000 1.096 248 F CB 1.053 40.076 39.000 0.038 0.000 1.335 248 F HN 0.348 nan 8.300 nan 0.000 0.457 249 R N 2.775 123.400 120.500 0.208 0.000 2.370 249 R HA 0.358 4.706 4.340 0.012 0.000 0.309 249 R C -0.277 176.150 176.300 0.213 0.000 1.059 249 R CA -0.174 56.047 56.100 0.202 0.000 0.981 249 R CB 0.504 30.899 30.300 0.159 0.000 0.972 249 R HN 0.478 nan 8.270 nan 0.000 0.437 250 V N 1.072 121.098 119.914 0.187 0.000 3.113 250 V HA 0.574 4.701 4.120 0.012 0.000 0.316 250 V C -2.317 173.890 176.094 0.189 0.000 1.125 250 V CA -2.762 59.634 62.300 0.161 0.000 1.026 250 V CB 2.273 34.159 31.823 0.105 0.000 1.080 250 V HN 0.427 nan 8.190 nan 0.000 0.444 251 P HA 0.178 nan 4.420 nan 0.000 0.237 251 P C -0.294 177.099 177.300 0.156 0.000 1.701 251 P CA 0.623 63.892 63.100 0.282 0.000 0.955 251 P CB -0.906 30.910 31.700 0.193 0.000 1.937 252 T N -3.310 111.174 114.554 -0.116 0.000 2.916 252 T HA 0.401 4.758 4.350 0.012 0.000 0.298 252 T C -2.340 171.902 174.700 -0.765 0.000 1.031 252 T CA -2.420 59.524 62.100 -0.259 0.000 0.993 252 T CB 2.490 71.275 68.868 -0.139 0.000 1.045 252 T HN -0.179 nan 8.240 nan 0.000 0.454 253 P HA 0.147 nan 4.420 nan 0.000 0.229 253 P C -0.185 176.908 177.300 -0.345 0.000 1.160 253 P CA 0.894 63.659 63.100 -0.558 0.000 0.777 253 P CB 0.149 31.766 31.700 -0.139 0.000 0.814 254 D N -2.145 118.088 120.400 -0.278 0.000 2.685 254 D HA 0.375 5.023 4.640 0.012 0.000 0.236 254 D C -1.596 174.598 176.300 -0.176 0.000 1.233 254 D CA -0.394 53.491 54.000 -0.191 0.000 0.760 254 D CB 1.424 42.146 40.800 -0.130 0.000 1.410 254 D HN -0.241 nan 8.370 nan 0.000 0.439 255 V N 0.766 120.564 119.914 -0.193 0.000 3.337 255 V HA 0.093 4.220 4.120 0.012 0.000 0.480 255 V C -0.415 175.477 176.094 -0.336 0.000 0.682 255 V CA 0.301 62.491 62.300 -0.183 0.000 2.024 255 V CB -0.716 31.111 31.823 0.007 0.000 2.475 255 V HN 0.706 nan 8.190 nan 0.000 0.501 256 S N 1.521 116.882 115.700 -0.564 0.000 2.840 256 S HA 0.957 5.434 4.470 0.012 0.000 0.307 256 S C -0.658 173.705 174.600 -0.394 0.000 1.180 256 S CA -0.172 57.657 58.200 -0.618 0.000 0.846 256 S CB 2.417 64.953 63.200 -1.108 0.000 1.233 256 S HN 2.011 nan 8.310 nan 0.000 0.548 257 V N 1.037 120.824 119.914 -0.213 0.000 2.924 257 V HA 0.577 4.704 4.120 0.012 0.000 0.300 257 V C -1.608 174.444 176.094 -0.070 0.000 1.227 257 V CA -0.474 61.658 62.300 -0.280 0.000 0.954 257 V CB 1.753 32.854 31.823 -1.204 0.000 1.055 257 V HN 0.675 nan 8.190 nan 0.000 0.429 258 V N 4.950 124.829 119.914 -0.057 0.000 2.546 258 V HA 0.476 4.604 4.120 0.012 0.000 0.284 258 V C -0.289 175.744 176.094 -0.101 0.000 1.050 258 V CA -0.102 62.161 62.300 -0.061 0.000 0.981 258 V CB 1.662 33.418 31.823 -0.113 0.000 0.990 258 V HN 0.932 nan 8.190 nan 0.000 0.474 259 D N 4.401 124.772 120.400 -0.049 0.000 2.462 259 D HA 0.310 4.957 4.640 0.012 0.000 0.249 259 D C -0.857 175.446 176.300 0.004 0.000 1.117 259 D CA -0.386 53.597 54.000 -0.029 0.000 0.900 259 D CB 1.246 42.039 40.800 -0.011 0.000 1.039 259 D HN 0.335 nan 8.370 nan 0.000 0.516 260 L N 2.856 124.084 121.223 0.008 0.000 2.289 260 L HA 0.578 4.925 4.340 0.012 0.000 0.285 260 L C -0.618 176.314 176.870 0.102 0.000 1.049 260 L CA 0.147 55.005 54.840 0.029 0.000 0.804 260 L CB 1.735 43.776 42.059 -0.029 0.000 1.195 260 L HN 0.161 nan 8.230 nan 0.000 0.428 261 T N 6.414 121.022 114.554 0.091 0.000 2.881 261 T HA 0.680 5.038 4.350 0.012 0.000 0.291 261 T C -0.980 173.748 174.700 0.048 0.000 0.990 261 T CA -0.153 61.950 62.100 0.005 0.000 0.976 261 T CB 0.664 69.456 68.868 -0.127 0.000 0.970 261 T HN 0.480 nan 8.240 nan 0.000 0.438 262 F N -0.355 119.424 119.950 -0.284 0.000 2.715 262 F HA 0.839 5.373 4.527 0.012 0.000 0.318 262 F C -0.700 174.960 175.800 -0.233 0.000 1.141 262 F CA -1.412 56.468 58.000 -0.201 0.000 0.950 262 F CB 0.770 39.725 39.000 -0.075 0.000 1.374 262 F HN 0.397 nan 8.300 nan 0.000 0.477 263 T N 0.367 114.770 114.554 -0.251 0.000 2.791 263 T HA 0.808 5.166 4.350 0.012 0.000 0.288 263 T C -0.104 174.573 174.700 -0.038 0.000 0.999 263 T CA -0.307 61.628 62.100 -0.275 0.000 0.952 263 T CB 0.720 69.556 68.868 -0.054 0.000 0.938 263 T HN 1.140 nan 8.240 nan 0.000 0.444 264 A N 2.725 125.503 122.820 -0.071 0.000 2.492 264 A HA 0.614 4.941 4.320 0.012 0.000 0.236 264 A C 1.731 179.429 177.584 0.191 0.000 1.078 264 A CA -0.016 52.184 52.037 0.272 0.000 0.773 264 A CB -0.422 18.814 19.000 0.393 0.000 1.023 264 A HN 1.387 nan 8.150 nan 0.000 0.504 265 A N 1.333 124.279 122.820 0.211 0.000 1.970 265 A HA 0.152 4.480 4.320 0.012 0.000 0.216 265 A C 1.245 178.891 177.584 0.103 0.000 1.170 265 A CA 1.453 53.569 52.037 0.131 0.000 0.645 265 A CB -0.193 18.875 19.000 0.113 0.000 0.816 265 A HN 0.936 nan 8.150 nan 0.000 0.447 266 R N -0.727 119.850 120.500 0.128 0.000 2.912 266 R HA 0.567 4.914 4.340 0.012 0.000 0.262 266 R C -1.877 174.505 176.300 0.136 0.000 1.057 266 R CA -0.833 55.324 56.100 0.096 0.000 0.981 266 R CB 0.455 30.789 30.300 0.056 0.000 1.201 266 R HN -0.068 nan 8.270 nan 0.000 0.484 267 D N 1.041 121.504 120.400 0.106 0.000 2.389 267 D HA 0.289 4.936 4.640 0.012 0.000 0.247 267 D C -0.104 176.308 176.300 0.186 0.000 1.128 267 D CA 0.635 54.715 54.000 0.134 0.000 0.884 267 D CB 1.455 42.305 40.800 0.085 0.000 1.194 267 D HN 0.720 nan 8.370 nan 0.000 0.441 268 T N -1.928 112.798 114.554 0.288 0.000 2.606 268 T HA 0.743 5.100 4.350 0.012 0.000 0.280 268 T C -0.705 174.187 174.700 0.320 0.000 1.074 268 T CA -0.795 61.488 62.100 0.305 0.000 1.140 268 T CB 0.881 70.015 68.868 0.444 0.000 1.631 268 T HN 0.364 nan 8.240 nan 0.000 0.464 269 S N -0.986 114.831 115.700 0.195 0.000 2.579 269 S HA 0.621 5.098 4.470 0.012 0.000 0.272 269 S C 0.460 174.925 174.600 -0.225 0.000 1.141 269 S CA -0.687 57.587 58.200 0.123 0.000 0.843 269 S CB 1.547 64.809 63.200 0.104 0.000 1.122 269 S HN 0.752 nan 8.310 nan 0.000 0.468 270 I N 1.408 121.860 120.570 -0.197 0.000 2.315 270 I HA -0.065 4.112 4.170 0.012 0.000 0.248 270 I C 2.243 178.251 176.117 -0.182 0.000 1.117 270 I CA 1.783 62.878 61.300 -0.342 0.000 1.404 270 I CB -0.670 37.285 38.000 -0.075 0.000 1.071 270 I HN 0.771 nan 8.210 nan 0.000 0.419 271 Q N 0.374 120.138 119.800 -0.061 0.000 2.112 271 Q HA -0.273 4.074 4.340 0.012 0.000 0.206 271 Q C 2.195 178.177 176.000 -0.030 0.000 0.987 271 Q CA 2.125 57.915 55.803 -0.021 0.000 0.858 271 Q CB -0.507 28.240 28.738 0.015 0.000 0.905 271 Q HN 0.653 nan 8.270 nan 0.000 0.420 272 E N -0.036 120.156 120.200 -0.014 0.000 2.051 272 E HA -0.159 4.199 4.350 0.012 0.000 0.192 272 E C 1.766 178.369 176.600 0.005 0.000 0.991 272 E CA 0.980 57.431 56.400 0.085 0.000 0.799 272 E CB -0.083 29.757 29.700 0.232 0.000 0.748 272 E HN 0.376 nan 8.360 nan 0.000 0.449 273 I N 0.886 121.249 120.570 -0.345 0.000 2.226 273 I HA -0.237 3.940 4.170 0.012 0.000 0.245 273 I C 2.277 178.141 176.117 -0.422 0.000 1.100 273 I CA 1.464 62.331 61.300 -0.721 0.000 1.374 273 I CB -0.351 37.150 38.000 -0.831 0.000 1.057 273 I HN 0.199 nan 8.210 nan 0.000 0.413 274 D N 1.162 121.418 120.400 -0.240 0.000 2.104 274 D HA -0.214 4.433 4.640 0.012 0.000 0.194 274 D C 2.154 178.382 176.300 -0.120 0.000 0.994 274 D CA 1.683 55.630 54.000 -0.089 0.000 0.830 274 D CB 0.080 40.909 40.800 0.049 0.000 0.959 274 D HN 0.314 nan 8.370 nan 0.000 0.452 275 A N 0.074 122.843 122.820 -0.086 0.000 1.969 275 A HA 0.153 4.481 4.320 0.012 0.000 0.218 275 A C 2.299 179.844 177.584 -0.066 0.000 1.169 275 A CA 1.724 53.723 52.037 -0.063 0.000 0.635 275 A CB -0.801 18.195 19.000 -0.006 0.000 0.810 275 A HN 0.334 nan 8.150 nan 0.000 0.445 276 A N -0.442 122.352 122.820 -0.042 0.000 1.968 276 A HA 0.111 4.438 4.320 0.012 0.000 0.217 276 A C 2.110 179.627 177.584 -0.111 0.000 1.169 276 A CA 1.156 53.207 52.037 0.022 0.000 0.638 276 A CB -0.427 18.723 19.000 0.250 0.000 0.812 276 A HN 0.453 nan 8.150 nan 0.000 0.446 277 L N -0.728 120.331 121.223 -0.273 0.000 2.044 277 L HA -0.158 4.190 4.340 0.012 0.000 0.205 277 L C 2.559 179.270 176.870 -0.265 0.000 1.075 277 L CA 1.598 56.216 54.840 -0.371 0.000 0.747 277 L CB -0.389 41.185 42.059 -0.808 0.000 0.903 277 L HN 0.304 nan 8.230 nan 0.000 0.435 278 K N -0.242 119.966 120.400 -0.321 0.000 2.057 278 K HA -0.223 4.105 4.320 0.012 0.000 0.207 278 K C 2.216 178.725 176.600 -0.152 0.000 1.049 278 K CA 1.325 57.348 56.287 -0.440 0.000 0.931 278 K CB -0.213 31.856 32.500 -0.719 0.000 0.714 278 K HN 0.147 nan 8.250 nan 0.000 0.440 279 R N 0.790 121.223 120.500 -0.112 0.000 2.096 279 R HA -0.125 4.223 4.340 0.012 0.000 0.235 279 R C 2.067 178.329 176.300 -0.064 0.000 1.127 279 R CA 1.462 57.539 56.100 -0.038 0.000 0.968 279 R CB -0.133 30.169 30.300 0.004 0.000 0.861 279 R HN 0.208 nan 8.270 nan 0.000 0.440 280 A N 0.097 122.810 122.820 -0.178 0.000 2.016 280 A HA -0.071 4.256 4.320 0.012 0.000 0.217 280 A C 2.050 179.441 177.584 -0.322 0.000 1.162 280 A CA 1.168 52.919 52.037 -0.478 0.000 0.662 280 A CB -0.354 18.160 19.000 -0.810 0.000 0.812 280 A HN 0.561 nan 8.150 nan 0.000 0.450 281 S N 0.357 115.984 115.700 -0.121 0.000 2.419 281 S HA -0.133 4.345 4.470 0.012 0.000 0.233 281 S C 1.561 176.184 174.600 0.038 0.000 1.016 281 S CA 1.433 59.641 58.200 0.013 0.000 0.974 281 S CB -0.310 63.020 63.200 0.217 0.000 0.786 281 S HN 0.624 nan 8.310 nan 0.000 0.492 282 K N 1.050 121.475 120.400 0.041 0.000 2.393 282 K HA 0.126 4.454 4.320 0.012 0.000 0.193 282 K C 1.501 178.122 176.600 0.035 0.000 1.026 282 K CA 0.992 57.313 56.287 0.057 0.000 1.064 282 K CB 0.278 32.828 32.500 0.083 0.000 0.833 282 K HN 0.707 nan 8.250 nan 0.000 0.521 283 T N -1.611 112.943 114.554 0.001 0.000 2.233 283 T HA -0.037 4.320 4.350 0.012 0.000 0.172 283 T C 1.598 176.347 174.700 0.083 0.000 0.740 283 T CA -0.257 61.879 62.100 0.059 0.000 1.172 283 T CB -0.872 68.079 68.868 0.138 0.000 2.941 283 T HN 0.156 nan 8.240 nan 0.000 0.398 284 Y N 0.966 121.301 120.300 0.058 0.000 2.574 284 Y HA 0.378 4.935 4.550 0.012 0.000 0.294 284 Y C 1.849 177.800 175.900 0.084 0.000 1.142 284 Y CA 0.269 58.412 58.100 0.071 0.000 1.314 284 Y CB -0.738 37.767 38.460 0.074 0.000 0.991 284 Y HN 0.068 nan 8.280 nan 0.000 0.555 285 M N 0.579 120.071 119.600 -0.180 0.000 2.313 285 M HA 0.181 4.669 4.480 0.012 0.000 0.273 285 M C 0.364 176.645 176.300 -0.032 0.000 1.049 285 M CA -0.304 54.938 55.300 -0.097 0.000 1.004 285 M CB -0.218 32.259 32.600 -0.204 0.000 1.461 285 M HN 0.123 nan 8.290 nan 0.000 0.514 286 K N 1.390 121.782 120.400 -0.015 0.000 2.543 286 K HA 0.105 4.432 4.320 0.012 0.000 0.279 286 K C 1.273 177.880 176.600 0.012 0.000 1.001 286 K CA 1.749 58.043 56.287 0.012 0.000 1.088 286 K CB 0.029 32.544 32.500 0.025 0.000 0.863 286 K HN 0.492 nan 8.250 nan 0.000 0.488 287 G N 3.440 112.247 108.800 0.012 0.000 2.234 287 G HA2 -0.253 3.714 3.960 0.012 0.000 0.260 287 G HA3 -0.253 3.714 3.960 0.012 0.000 0.260 287 G C 0.530 175.431 174.900 0.001 0.000 0.987 287 G CA 0.320 45.420 45.100 -0.000 0.000 0.625 287 G HN 0.496 nan 8.290 nan 0.000 0.532 288 I N -0.794 119.782 120.570 0.009 0.000 3.345 288 I HA 0.427 4.605 4.170 0.012 0.000 0.258 288 I C 0.995 177.135 176.117 0.038 0.000 1.134 288 I CA 0.321 61.628 61.300 0.011 0.000 1.457 288 I CB -0.691 37.306 38.000 -0.004 0.000 1.425 288 I HN 0.254 nan 8.210 nan 0.000 0.461 289 L N 1.201 122.443 121.223 0.033 0.000 2.309 289 L HA 0.760 5.107 4.340 0.012 0.000 0.282 289 L C -0.129 176.804 176.870 0.105 0.000 1.036 289 L CA 0.109 54.986 54.840 0.062 0.000 0.806 289 L CB 1.301 43.371 42.059 0.019 0.000 1.220 289 L HN 0.179 nan 8.230 nan 0.000 0.429 290 G N 2.885 111.787 108.800 0.171 0.000 2.949 290 G HA2 0.660 4.628 3.960 0.012 0.000 0.285 290 G HA3 0.660 4.628 3.960 0.012 0.000 0.285 290 G C -1.852 173.254 174.900 0.344 0.000 1.395 290 G CA -0.094 45.124 45.100 0.197 0.000 0.901 290 G HN 0.866 nan 8.290 nan 0.000 0.519 291 Y N -2.628 117.769 120.300 0.163 0.000 2.764 291 Y HA 0.840 5.397 4.550 0.012 0.000 0.331 291 Y C -0.734 175.236 175.900 0.117 0.000 1.280 291 Y CA -0.868 57.345 58.100 0.190 0.000 1.065 291 Y CB 1.577 40.200 38.460 0.270 0.000 1.319 291 Y HN 0.925 nan 8.280 nan 0.000 0.453 292 T N 0.312 114.947 114.554 0.135 0.000 2.886 292 T HA 0.389 4.746 4.350 0.012 0.000 0.330 292 T C -1.897 172.872 174.700 0.115 0.000 1.488 292 T CA -0.189 61.904 62.100 -0.013 0.000 1.054 292 T CB 1.174 70.041 68.868 -0.001 0.000 1.348 292 T HN 0.926 nan 8.240 nan 0.000 0.489 293 D N 1.305 121.746 120.400 0.068 0.000 2.599 293 D HA 0.271 4.919 4.640 0.012 0.000 0.249 293 D C 0.147 176.460 176.300 0.022 0.000 1.313 293 D CA -0.344 53.700 54.000 0.072 0.000 0.815 293 D CB 0.357 41.228 40.800 0.117 0.000 1.077 293 D HN 0.602 nan 8.370 nan 0.000 0.492 294 E N 0.674 120.868 120.200 -0.010 0.000 2.227 294 E HA 0.222 4.579 4.350 0.012 0.000 0.268 294 E C -0.160 176.425 176.600 -0.025 0.000 0.990 294 E CA -0.812 55.566 56.400 -0.037 0.000 0.856 294 E CB 1.255 30.902 29.700 -0.089 0.000 1.159 294 E HN 0.035 nan 8.360 nan 0.000 0.401 295 E N 2.285 122.469 120.200 -0.028 0.000 2.222 295 E HA 0.087 4.445 4.350 0.012 0.000 0.312 295 E C -0.064 176.509 176.600 -0.046 0.000 1.263 295 E CA 0.159 56.553 56.400 -0.009 0.000 1.356 295 E CB -0.614 29.082 29.700 -0.007 0.000 1.180 295 E HN 0.297 nan 8.360 nan 0.000 0.494 296 L N 0.595 121.775 121.223 -0.072 0.000 2.439 296 L HA 0.447 4.794 4.340 0.012 0.000 0.259 296 L C 0.620 177.403 176.870 -0.145 0.000 1.129 296 L CA -1.013 53.712 54.840 -0.193 0.000 0.803 296 L CB 0.796 42.600 42.059 -0.424 0.000 1.161 296 L HN 0.035 nan 8.230 nan 0.000 0.462 297 V N -2.737 117.035 119.914 -0.236 0.000 3.007 297 V HA 0.336 4.463 4.120 0.012 0.000 0.311 297 V C 0.787 176.708 176.094 -0.289 0.000 1.120 297 V CA -0.082 62.108 62.300 -0.184 0.000 0.980 297 V CB 1.519 33.314 31.823 -0.047 0.000 1.033 297 V HN 0.929 nan 8.190 nan 0.000 0.429 298 S N 2.893 118.437 115.700 -0.260 0.000 2.457 298 S HA -0.381 4.096 4.470 0.012 0.000 0.269 298 S C 1.948 176.540 174.600 -0.012 0.000 1.139 298 S CA 2.711 60.887 58.200 -0.039 0.000 1.176 298 S CB -1.473 61.856 63.200 0.215 0.000 1.088 298 S HN 2.231 nan 8.310 nan 0.000 0.443 299 A N 2.153 124.928 122.820 -0.075 0.000 2.024 299 A HA -0.141 4.186 4.320 0.012 0.000 0.220 299 A C 1.824 179.294 177.584 -0.190 0.000 1.164 299 A CA 1.703 53.672 52.037 -0.113 0.000 0.643 299 A CB -0.771 18.163 19.000 -0.110 0.000 0.806 299 A HN 0.660 nan 8.150 nan 0.000 0.451 300 D N -1.396 118.818 120.400 -0.310 0.000 2.363 300 D HA 0.001 4.649 4.640 0.012 0.000 0.220 300 D C 0.487 176.370 176.300 -0.696 0.000 0.994 300 D CA 0.673 54.361 54.000 -0.520 0.000 0.890 300 D CB -0.153 40.237 40.800 -0.682 0.000 0.906 300 D HN 0.590 nan 8.370 nan 0.000 0.530 301 F N 0.387 120.179 119.950 -0.264 0.000 2.695 301 F HA 0.265 4.799 4.527 0.013 0.000 0.303 301 F C 1.137 176.868 175.800 -0.115 0.000 1.091 301 F CA -0.465 57.430 58.000 -0.176 0.000 1.300 301 F CB 0.241 39.154 39.000 -0.146 0.000 1.071 301 F HN -0.247 nan 8.300 nan 0.000 0.578 302 I N 1.948 122.491 120.570 -0.046 0.000 2.741 302 I HA -0.147 4.030 4.170 0.012 0.000 0.288 302 I C 0.264 176.258 176.117 -0.204 0.000 1.192 302 I CA 0.525 61.761 61.300 -0.106 0.000 1.426 302 I CB -0.008 37.879 38.000 -0.189 0.000 1.367 302 I HN 0.326 nan 8.210 nan 0.000 0.563 303 N N 2.521 121.036 118.700 -0.307 0.000 2.829 303 N HA -0.189 4.558 4.740 0.012 0.000 0.250 303 N C -0.282 174.953 175.510 -0.458 0.000 1.090 303 N CA 0.764 53.252 53.050 -0.935 0.000 0.781 303 N CB -1.322 36.675 38.487 -0.817 0.000 1.124 303 N HN 0.645 nan 8.380 nan 0.000 0.559 304 D N 0.437 120.827 120.400 -0.017 0.000 2.264 304 D HA 0.209 4.856 4.640 0.012 0.000 0.250 304 D C 0.653 177.190 176.300 0.394 0.000 1.113 304 D CA -0.209 53.884 54.000 0.156 0.000 0.871 304 D CB 0.484 41.399 40.800 0.192 0.000 1.167 304 D HN 0.114 nan 8.370 nan 0.000 0.447 305 N N 2.743 121.617 118.700 0.291 0.000 2.353 305 N HA -0.013 4.735 4.740 0.012 0.000 0.185 305 N C 0.312 175.898 175.510 0.126 0.000 1.098 305 N CA -0.069 53.090 53.050 0.182 0.000 0.872 305 N CB 0.449 38.785 38.487 -0.253 0.000 0.970 305 N HN 0.168 nan 8.380 nan 0.000 0.467 306 R N 0.558 121.146 120.500 0.147 0.000 2.738 306 R HA 0.139 4.487 4.340 0.012 0.000 0.268 306 R C 1.373 177.775 176.300 0.170 0.000 1.062 306 R CA 0.141 56.317 56.100 0.128 0.000 1.158 306 R CB 0.293 30.675 30.300 0.138 0.000 1.046 306 R HN -0.055 nan 8.270 nan 0.000 0.493 307 S N -0.793 114.980 115.700 0.122 0.000 2.470 307 S HA 0.040 4.518 4.470 0.012 0.000 0.225 307 S C 0.271 174.941 174.600 0.117 0.000 1.006 307 S CA 0.495 58.770 58.200 0.125 0.000 0.934 307 S CB 0.238 63.471 63.200 0.055 0.000 0.778 307 S HN 0.513 nan 8.310 nan 0.000 0.517 308 S N 1.068 116.838 115.700 0.117 0.000 2.603 308 S HA 0.521 4.998 4.470 0.012 0.000 0.274 308 S C -1.670 173.039 174.600 0.183 0.000 1.168 308 S CA -0.769 57.496 58.200 0.108 0.000 0.963 308 S CB 0.516 63.729 63.200 0.021 0.000 1.078 308 S HN 0.138 nan 8.310 nan 0.000 0.477 309 I N 5.299 126.011 120.570 0.238 0.000 2.460 309 I HA 0.264 4.441 4.170 0.012 0.000 0.277 309 I C -0.237 176.088 176.117 0.346 0.000 1.057 309 I CA -0.707 60.778 61.300 0.308 0.000 1.179 309 I CB -0.179 38.060 38.000 0.399 0.000 1.329 309 I HN 0.742 nan 8.210 nan 0.000 0.478 310 Y N 5.357 125.783 120.300 0.211 0.000 2.712 310 Y HA -0.020 4.537 4.550 0.012 0.000 0.333 310 Y C 0.449 176.518 175.900 0.282 0.000 1.225 310 Y CA 0.421 58.631 58.100 0.184 0.000 1.499 310 Y CB 0.362 38.901 38.460 0.131 0.000 1.288 310 Y HN 0.516 nan 8.280 nan 0.000 0.575 311 D N 4.735 125.005 120.400 -0.218 0.000 2.505 311 D HA 0.067 4.715 4.640 0.012 0.000 0.242 311 D C 0.975 176.963 176.300 -0.520 0.000 1.136 311 D CA 0.218 54.141 54.000 -0.128 0.000 0.954 311 D CB 0.901 41.829 40.800 0.213 0.000 1.002 311 D HN 0.806 nan 8.370 nan 0.000 0.512 312 S N 3.110 118.387 115.700 -0.705 0.000 2.368 312 S HA -0.210 4.268 4.470 0.012 0.000 0.226 312 S C 1.781 176.277 174.600 -0.175 0.000 1.044 312 S CA 1.215 59.094 58.200 -0.534 0.000 1.062 312 S CB 0.124 63.236 63.200 -0.145 0.000 0.931 312 S HN 0.356 nan 8.310 nan 0.000 0.440 313 K N 1.084 121.446 120.400 -0.065 0.000 2.148 313 K HA 0.122 4.449 4.320 0.012 0.000 0.204 313 K C 2.220 178.830 176.600 0.017 0.000 1.050 313 K CA 1.157 57.444 56.287 -0.000 0.000 0.942 313 K CB -0.907 31.608 32.500 0.026 0.000 0.724 313 K HN 0.486 nan 8.250 nan 0.000 0.446 314 A N 0.414 123.247 122.820 0.021 0.000 2.016 314 A HA -0.056 4.272 4.320 0.012 0.000 0.217 314 A C 2.217 179.823 177.584 0.036 0.000 1.162 314 A CA 1.551 53.617 52.037 0.049 0.000 0.662 314 A CB -0.440 18.613 19.000 0.088 0.000 0.812 314 A HN 0.242 nan 8.150 nan 0.000 0.450 315 T N 0.299 114.858 114.554 0.009 0.000 2.735 315 T HA 0.022 4.380 4.350 0.012 0.000 0.256 315 T C 1.771 176.517 174.700 0.076 0.000 1.042 315 T CA 1.155 63.297 62.100 0.070 0.000 1.147 315 T CB -0.347 68.614 68.868 0.155 0.000 0.865 315 T HN 0.320 nan 8.240 nan 0.000 0.421 316 L N 0.866 122.122 121.223 0.055 0.000 2.265 316 L HA -0.094 4.253 4.340 0.012 0.000 0.215 316 L C 2.544 179.448 176.870 0.055 0.000 1.117 316 L CA 1.265 56.139 54.840 0.056 0.000 0.782 316 L CB -0.416 41.669 42.059 0.044 0.000 0.914 316 L HN 0.348 nan 8.230 nan 0.000 0.441 317 Q N -0.777 119.053 119.800 0.051 0.000 2.408 317 Q HA 0.061 4.408 4.340 0.012 0.000 0.205 317 Q C 0.450 176.483 176.000 0.056 0.000 0.919 317 Q CA 0.276 56.108 55.803 0.050 0.000 0.932 317 Q CB 0.521 29.284 28.738 0.043 0.000 1.058 317 Q HN 0.443 nan 8.270 nan 0.000 0.517 318 N N 0.631 119.371 118.700 0.066 0.000 2.480 318 N HA 0.185 4.933 4.740 0.012 0.000 0.281 318 N C -1.118 174.447 175.510 0.092 0.000 1.381 318 N CA 0.041 53.133 53.050 0.070 0.000 0.903 318 N CB 0.638 39.161 38.487 0.061 0.000 1.274 318 N HN 0.099 nan 8.380 nan 0.000 0.505 319 N N -0.314 118.451 118.700 0.107 0.000 2.531 319 N HA 0.483 5.230 4.740 0.012 0.000 0.290 319 N C -0.614 174.972 175.510 0.126 0.000 1.257 319 N CA -0.588 52.549 53.050 0.146 0.000 0.863 319 N CB 1.916 40.526 38.487 0.204 0.000 1.320 319 N HN -0.042 nan 8.380 nan 0.000 0.538 320 L N 2.322 123.625 121.223 0.134 0.000 2.380 320 L HA 0.335 4.683 4.340 0.012 0.000 0.273 320 L C -1.829 175.099 176.870 0.098 0.000 1.138 320 L CA -1.437 53.457 54.840 0.090 0.000 0.832 320 L CB 0.409 42.501 42.059 0.056 0.000 1.124 320 L HN 0.370 nan 8.230 nan 0.000 0.454 321 P HA 0.074 nan 4.420 nan 0.000 0.271 321 P C -0.445 176.896 177.300 0.068 0.000 1.216 321 P CA -0.204 62.939 63.100 0.070 0.000 0.771 321 P CB 0.884 32.613 31.700 0.049 0.000 0.864 322 K N -1.324 119.126 120.400 0.084 0.000 3.472 322 K HA -0.217 4.110 4.320 0.012 0.000 0.315 322 K C 0.437 177.089 176.600 0.088 0.000 1.320 322 K CA 1.019 57.353 56.287 0.079 0.000 0.962 322 K CB -1.392 31.137 32.500 0.049 0.000 1.251 322 K HN 0.498 nan 8.250 nan 0.000 0.443 323 E N 1.541 121.805 120.200 0.107 0.000 2.384 323 E HA 0.036 4.394 4.350 0.012 0.000 0.266 323 E C 0.726 177.392 176.600 0.110 0.000 1.012 323 E CA 0.327 56.754 56.400 0.044 0.000 0.901 323 E CB 0.621 30.311 29.700 -0.016 0.000 0.967 323 E HN 0.164 nan 8.360 nan 0.000 0.435 324 R N 3.663 124.157 120.500 -0.011 0.000 2.335 324 R HA 0.269 4.616 4.340 0.012 0.000 0.210 324 R C 1.025 177.304 176.300 -0.035 0.000 0.892 324 R CA 0.189 56.355 56.100 0.110 0.000 1.048 324 R CB 0.694 31.043 30.300 0.082 0.000 1.067 324 R HN 0.455 nan 8.270 nan 0.000 0.524 325 R N -1.153 119.037 120.500 -0.517 0.000 2.840 325 R HA 0.148 4.496 4.340 0.012 0.000 0.173 325 R C -0.171 175.500 176.300 -1.049 0.000 0.791 325 R CA -0.196 55.562 56.100 -0.571 0.000 1.069 325 R CB 0.221 30.403 30.300 -0.197 0.000 1.537 325 R HN -0.090 nan 8.270 nan 0.000 0.609 326 F N 2.542 121.898 119.950 -0.990 0.000 2.462 326 F HA 0.275 4.809 4.527 0.011 0.000 0.360 326 F C -0.642 174.618 175.800 -0.900 0.000 1.134 326 F CA -0.099 57.454 58.000 -0.744 0.000 1.148 326 F CB 0.089 38.848 39.000 -0.401 0.000 1.147 326 F HN -0.191 nan 8.300 nan 0.000 0.550 327 F N 4.040 123.596 119.950 -0.657 0.000 2.631 327 F HA 0.536 5.071 4.527 0.013 0.000 0.328 327 F C -0.381 175.253 175.800 -0.278 0.000 1.067 327 F CA -1.353 56.391 58.000 -0.427 0.000 0.969 327 F CB 1.722 40.446 39.000 -0.459 0.000 1.332 327 F HN 0.127 nan 8.300 nan 0.000 0.490 328 K N 2.243 122.763 120.400 0.200 0.000 2.507 328 K HA 0.636 4.964 4.320 0.012 0.000 0.251 328 K C -2.050 174.668 176.600 0.196 0.000 0.943 328 K CA -0.459 55.924 56.287 0.160 0.000 0.794 328 K CB 1.425 33.984 32.500 0.098 0.000 1.188 328 K HN 0.522 nan 8.250 nan 0.000 0.428 329 I N 4.038 124.714 120.570 0.175 0.000 2.509 329 I HA 0.383 4.561 4.170 0.012 0.000 0.293 329 I C -0.453 175.726 176.117 0.103 0.000 1.020 329 I CA -1.048 60.347 61.300 0.159 0.000 1.088 329 I CB 1.716 39.757 38.000 0.067 0.000 1.267 329 I HN 0.341 nan 8.210 nan 0.000 0.430 330 V N 4.092 124.081 119.914 0.124 0.000 2.555 330 V HA 0.630 4.757 4.120 0.012 0.000 0.302 330 V C -0.058 176.048 176.094 0.020 0.000 1.038 330 V CA -0.381 61.915 62.300 -0.006 0.000 0.887 330 V CB 2.029 33.813 31.823 -0.065 0.000 0.991 330 V HN 0.868 nan 8.190 nan 0.000 0.434 331 S N 2.989 118.630 115.700 -0.100 0.000 2.546 331 S HA 0.731 5.208 4.470 0.012 0.000 0.274 331 S C -1.716 172.784 174.600 -0.166 0.000 1.121 331 S CA -0.533 57.657 58.200 -0.016 0.000 0.887 331 S CB 1.064 64.299 63.200 0.059 0.000 1.094 331 S HN 0.537 nan 8.310 nan 0.000 0.474 332 W N 2.755 123.972 121.300 -0.139 0.000 2.481 332 W HA 0.753 5.421 4.660 0.013 0.000 0.369 332 W C -0.757 175.819 176.519 0.095 0.000 1.235 332 W CA -0.210 56.984 57.345 -0.251 0.000 1.344 332 W CB 0.778 29.506 29.460 -1.221 0.000 1.360 332 W HN 0.665 nan 8.180 nan 0.000 0.658 333 Y N -1.180 119.166 120.300 0.077 0.000 2.457 333 Y HA 0.215 4.773 4.550 0.012 0.000 0.322 333 Y C -1.406 174.582 175.900 0.147 0.000 1.218 333 Y CA -2.354 55.822 58.100 0.126 0.000 1.116 333 Y CB 0.115 38.638 38.460 0.106 0.000 1.335 333 Y HN 0.369 nan 8.280 nan 0.000 0.452 334 D N 3.855 124.387 120.400 0.221 0.000 2.352 334 D HA 0.097 4.745 4.640 0.012 0.000 0.245 334 D C 0.670 177.057 176.300 0.146 0.000 1.224 334 D CA 0.139 54.233 54.000 0.156 0.000 0.879 334 D CB 0.645 41.641 40.800 0.327 0.000 1.057 334 D HN 0.771 nan 8.370 nan 0.000 0.491 335 N N 4.078 122.712 118.700 -0.110 0.000 2.132 335 N HA -0.243 4.504 4.740 0.012 0.000 0.191 335 N C 0.908 176.525 175.510 0.179 0.000 1.015 335 N CA 1.312 54.371 53.050 0.015 0.000 0.864 335 N CB -0.044 38.369 38.487 -0.123 0.000 1.006 335 N HN 0.600 nan 8.380 nan 0.000 0.430 336 E N 0.035 120.359 120.200 0.207 0.000 2.021 336 E HA -0.049 4.308 4.350 0.012 0.000 0.189 336 E C 1.818 178.569 176.600 0.252 0.000 0.980 336 E CA 0.295 56.833 56.400 0.230 0.000 0.803 336 E CB -0.238 29.642 29.700 0.300 0.000 0.766 336 E HN 0.365 nan 8.360 nan 0.000 0.449 337 W N 1.601 122.960 121.300 0.098 0.000 2.309 337 W HA -0.189 4.479 4.660 0.012 0.000 0.326 337 W C 2.358 179.027 176.519 0.250 0.000 1.222 337 W CA 1.986 59.397 57.345 0.111 0.000 1.237 337 W CB -0.778 28.788 29.460 0.177 0.000 1.180 337 W HN 0.174 nan 8.180 nan 0.000 0.456 338 G N -0.336 108.758 108.800 0.490 0.000 2.681 338 G HA2 -0.435 3.532 3.960 0.012 0.000 0.220 338 G HA3 -0.435 3.532 3.960 0.012 0.000 0.220 338 G C 1.284 176.332 174.900 0.247 0.000 1.210 338 G CA 1.678 46.992 45.100 0.357 0.000 0.783 338 G HN 0.455 nan 8.290 nan 0.000 0.609 339 Y N 1.819 122.203 120.300 0.141 0.000 2.114 339 Y HA -0.229 4.329 4.550 0.013 0.000 0.282 339 Y C 3.260 179.143 175.900 -0.028 0.000 1.165 339 Y CA 2.223 60.362 58.100 0.066 0.000 1.148 339 Y CB -0.308 38.206 38.460 0.091 0.000 0.972 339 Y HN 0.249 nan 8.280 nan 0.000 0.504 340 S N -0.642 115.087 115.700 0.049 0.000 2.383 340 S HA -0.244 4.234 4.470 0.012 0.000 0.229 340 S C 1.718 176.092 174.600 -0.376 0.000 1.030 340 S CA 1.438 59.517 58.200 -0.202 0.000 1.002 340 S CB -0.528 62.458 63.200 -0.358 0.000 0.829 340 S HN 0.612 nan 8.310 nan 0.000 0.467 341 H N 0.927 119.826 119.070 -0.284 0.000 2.389 341 H HA 0.114 4.677 4.556 0.012 0.000 0.299 341 H C 2.239 177.422 175.328 -0.241 0.000 1.081 341 H CA 0.958 56.847 56.048 -0.265 0.000 1.345 341 H CB -0.029 29.602 29.762 -0.219 0.000 1.393 341 H HN 0.175 nan 8.280 nan 0.000 0.520 342 R N 0.741 121.155 120.500 -0.144 0.000 2.159 342 R HA -0.073 4.274 4.340 0.012 0.000 0.237 342 R C 2.389 178.497 176.300 -0.319 0.000 1.131 342 R CA 0.396 56.353 56.100 -0.239 0.000 0.982 342 R CB -0.894 29.230 30.300 -0.293 0.000 0.868 342 R HN 0.196 nan 8.270 nan 0.000 0.453 343 V N 0.383 120.072 119.914 -0.375 0.000 2.307 343 V HA -0.177 3.951 4.120 0.012 0.000 0.245 343 V C 2.528 178.480 176.094 -0.236 0.000 1.045 343 V CA 1.465 63.570 62.300 -0.325 0.000 1.024 343 V CB -0.477 31.180 31.823 -0.278 0.000 0.651 343 V HN 0.002 nan 8.190 nan 0.000 0.449 344 V N 0.264 120.044 119.914 -0.224 0.000 2.358 344 V HA -0.228 3.900 4.120 0.012 0.000 0.246 344 V C 2.295 178.278 176.094 -0.184 0.000 1.047 344 V CA 2.045 64.227 62.300 -0.197 0.000 1.035 344 V CB -0.736 30.973 31.823 -0.190 0.000 0.658 344 V HN 0.550 nan 8.190 nan 0.000 0.452 345 D N 0.156 120.449 120.400 -0.179 0.000 2.087 345 D HA -0.176 4.471 4.640 0.012 0.000 0.192 345 D C 2.052 178.237 176.300 -0.191 0.000 0.993 345 D CA 1.377 55.267 54.000 -0.182 0.000 0.828 345 D CB -0.477 40.199 40.800 -0.208 0.000 0.968 345 D HN 0.322 nan 8.370 nan 0.000 0.448 346 L N 1.082 122.175 121.223 -0.217 0.000 2.013 346 L HA -0.193 4.155 4.340 0.012 0.000 0.212 346 L C 2.361 179.125 176.870 -0.177 0.000 1.073 346 L CA 1.452 56.177 54.840 -0.192 0.000 0.753 346 L CB -0.628 41.311 42.059 -0.201 0.000 0.890 346 L HN -0.109 nan 8.230 nan 0.000 0.432 347 V N 0.068 119.864 119.914 -0.197 0.000 2.255 347 V HA -0.313 3.814 4.120 0.012 0.000 0.247 347 V C 2.790 178.708 176.094 -0.292 0.000 1.051 347 V CA 2.167 64.328 62.300 -0.231 0.000 1.018 347 V CB -0.719 30.968 31.823 -0.227 0.000 0.641 347 V HN 0.470 nan 8.190 nan 0.000 0.445 348 R N -0.561 119.799 120.500 -0.234 0.000 2.080 348 R HA -0.225 4.123 4.340 0.012 0.000 0.236 348 R C 2.314 178.524 176.300 -0.151 0.000 1.137 348 R CA 2.123 58.097 56.100 -0.209 0.000 0.943 348 R CB -0.868 29.341 30.300 -0.152 0.000 0.846 348 R HN 0.676 nan 8.270 nan 0.000 0.431 349 H N 0.775 119.733 119.070 -0.187 0.000 2.390 349 H HA -0.085 4.479 4.556 0.013 0.000 0.298 349 H C 2.092 177.372 175.328 -0.080 0.000 1.106 349 H CA 2.115 58.090 56.048 -0.122 0.000 1.297 349 H CB -0.107 29.573 29.762 -0.136 0.000 1.375 349 H HN 0.082 nan 8.280 nan 0.000 0.509 350 M N -0.580 118.869 119.600 -0.252 0.000 2.099 350 M HA -0.073 4.415 4.480 0.012 0.000 0.262 350 M C 2.711 178.995 176.300 -0.027 0.000 1.067 350 M CA 1.419 56.567 55.300 -0.253 0.000 1.124 350 M CB -0.177 32.193 32.600 -0.383 0.000 1.353 350 M HN 0.448 nan 8.290 nan 0.000 0.410 351 A N 0.510 123.225 122.820 -0.175 0.000 1.908 351 A HA -0.201 4.126 4.320 0.012 0.000 0.218 351 A C 2.301 179.850 177.584 -0.059 0.000 1.181 351 A CA 2.367 54.311 52.037 -0.155 0.000 0.627 351 A CB -1.039 17.689 19.000 -0.453 0.000 0.818 351 A HN 0.596 nan 8.150 nan 0.000 0.445 352 S N -0.427 115.208 115.700 -0.108 0.000 2.355 352 S HA -0.119 4.358 4.470 0.012 0.000 0.222 352 S C 1.775 176.338 174.600 -0.061 0.000 1.031 352 S CA 1.302 59.456 58.200 -0.077 0.000 0.993 352 S CB -0.324 62.828 63.200 -0.081 0.000 0.859 352 S HN 0.452 nan 8.310 nan 0.000 0.453 353 K N 0.965 121.301 120.400 -0.106 0.000 2.439 353 K HA 0.044 4.371 4.320 0.012 0.000 0.197 353 K C 0.804 177.417 176.600 0.021 0.000 1.041 353 K CA 0.857 57.108 56.287 -0.059 0.000 0.970 353 K CB -0.257 32.191 32.500 -0.087 0.000 0.773 353 K HN 0.461 nan 8.250 nan 0.000 0.479 354 D N -0.083 120.362 120.400 0.075 0.000 2.277 354 D HA -0.001 4.647 4.640 0.012 0.000 0.209 354 D C 1.933 178.263 176.300 0.050 0.000 0.970 354 D CA 0.343 54.398 54.000 0.092 0.000 0.874 354 D CB 0.297 41.217 40.800 0.201 0.000 0.982 354 D HN -0.042 nan 8.370 nan 0.000 0.504 355 R N 0.788 121.311 120.500 0.038 0.000 2.070 355 R HA -0.000 4.347 4.340 0.012 0.000 0.232 355 R C 2.301 178.605 176.300 0.007 0.000 1.138 355 R CA 0.788 56.901 56.100 0.021 0.000 0.936 355 R CB -1.090 29.214 30.300 0.007 0.000 0.839 355 R HN 0.086 nan 8.270 nan 0.000 0.429 356 S N 1.475 117.173 115.700 -0.002 0.000 2.368 356 S HA -0.232 4.246 4.470 0.012 0.000 0.226 356 S C 2.122 176.715 174.600 -0.012 0.000 1.044 356 S CA 1.677 59.872 58.200 -0.007 0.000 1.062 356 S CB -0.513 62.680 63.200 -0.011 0.000 0.931 356 S HN 0.539 nan 8.310 nan 0.000 0.440 357 A N 1.672 124.480 122.820 -0.020 0.000 2.032 357 A HA -0.104 4.223 4.320 0.012 0.000 0.221 357 A C 2.128 179.702 177.584 -0.017 0.000 1.165 357 A CA 2.215 54.234 52.037 -0.030 0.000 0.645 357 A CB -0.921 18.049 19.000 -0.051 0.000 0.807 357 A HN 0.581 nan 8.150 nan 0.000 0.453 358 R N -1.230 119.266 120.500 -0.006 0.000 1.950 358 R HA 0.638 4.985 4.340 0.012 0.000 0.197 358 R C 1.658 177.958 176.300 -0.000 0.000 1.471 358 R CA 1.105 57.205 56.100 -0.000 0.000 1.156 358 R CB -1.476 28.830 30.300 0.009 0.000 0.905 358 R HN 1.168 nan 8.270 nan 0.000 0.489 359 L N 0.000 121.225 121.223 0.003 0.000 2.949 359 L HA 0.000 4.347 4.340 0.012 0.000 0.249 359 L CA 0.000 54.841 54.840 0.002 0.000 0.813 359 L CB 0.000 42.061 42.059 0.004 0.000 0.961 359 L HN 0.000 nan 8.230 nan 0.000 0.502