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_B 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 0.000 176.326 176.300 0.043 0.000 1.140 1 M CA 0.000 55.320 55.300 0.033 0.000 0.988 1 M CB 0.000 32.618 32.600 0.030 0.000 1.302 2 P HA 0.386 nan 4.420 nan 0.000 0.264 2 P C 0.320 177.662 177.300 0.069 0.000 1.173 2 P CA -0.168 62.966 63.100 0.055 0.000 0.761 2 P CB 0.287 32.026 31.700 0.065 0.000 0.794 3 I N -0.474 120.144 120.570 0.081 0.000 2.648 3 I HA 0.145 4.288 4.170 -0.045 0.000 0.284 3 I C 0.219 176.406 176.117 0.117 0.000 1.153 3 I CA -0.372 61.006 61.300 0.130 0.000 1.426 3 I CB 0.319 38.429 38.000 0.184 0.000 1.381 3 I HN 0.066 nan 8.210 nan 0.000 0.571 4 K N 6.702 127.164 120.400 0.102 0.000 2.231 4 K HA 0.440 4.733 4.320 -0.045 0.000 0.275 4 K C -0.629 176.011 176.600 0.066 0.000 1.105 4 K CA -0.444 55.888 56.287 0.075 0.000 0.931 4 K CB 1.350 33.875 32.500 0.041 0.000 1.296 4 K HN 0.501 nan 8.250 nan 0.000 0.446 5 V N 1.011 120.965 119.914 0.067 0.000 2.630 5 V HA 0.644 4.737 4.120 -0.045 0.000 0.305 5 V C 0.563 176.644 176.094 -0.022 0.000 1.046 5 V CA -0.843 61.468 62.300 0.018 0.000 0.934 5 V CB 2.010 33.837 31.823 0.008 0.000 1.003 5 V HN 0.848 nan 8.190 nan 0.000 0.451 6 G N 3.269 111.975 108.800 -0.157 0.000 2.707 6 G HA2 0.683 4.616 3.960 -0.045 0.000 0.299 6 G HA3 0.683 4.616 3.960 -0.045 0.000 0.299 6 G C -1.118 173.658 174.900 -0.207 0.000 1.442 6 G CA -0.551 44.468 45.100 -0.134 0.000 1.009 6 G HN 0.586 nan 8.290 nan 0.000 0.515 7 I N 1.969 122.540 120.570 0.001 0.000 2.325 7 I HA 0.186 4.329 4.170 -0.045 0.000 0.291 7 I C 0.291 176.521 176.117 0.188 0.000 1.019 7 I CA -0.466 60.864 61.300 0.051 0.000 1.302 7 I CB 1.474 39.542 38.000 0.114 0.000 1.401 7 I HN 0.455 nan 8.210 nan 0.000 0.485 8 N N 5.711 124.522 118.700 0.185 0.000 2.527 8 N HA 0.395 5.108 4.740 -0.045 0.000 0.236 8 N C -0.027 175.657 175.510 0.290 0.000 0.999 8 N CA -0.125 53.128 53.050 0.338 0.000 0.935 8 N CB 0.739 39.468 38.487 0.403 0.000 1.132 8 N HN 0.955 nan 8.380 nan 0.000 0.511 9 G N 3.410 112.377 108.800 0.279 0.000 3.030 9 G HA2 -0.211 3.722 3.960 -0.045 0.000 0.233 9 G HA3 -0.211 3.722 3.960 -0.045 0.000 0.233 9 G C -0.505 174.525 174.900 0.216 0.000 1.091 9 G CA -0.804 44.438 45.100 0.237 0.000 1.113 9 G HN 0.572 nan 8.290 nan 0.000 0.556 10 F N 2.417 122.350 119.950 -0.027 0.000 2.626 10 F HA 0.437 4.937 4.527 -0.046 0.000 0.368 10 F C 1.232 176.905 175.800 -0.212 0.000 1.227 10 F CA 0.466 58.352 58.000 -0.191 0.000 1.302 10 F CB -0.309 38.446 39.000 -0.408 0.000 1.733 10 F HN 0.469 nan 8.300 nan 0.000 0.672 11 G N 1.696 110.410 108.800 -0.144 0.000 2.857 11 G HA2 0.205 4.138 3.960 -0.045 0.000 0.217 11 G HA3 0.205 4.138 3.960 -0.045 0.000 0.217 11 G C 0.821 175.576 174.900 -0.242 0.000 1.357 11 G CA -0.579 44.426 45.100 -0.159 0.000 1.033 11 G HN 0.289 nan 8.290 nan 0.000 0.571 12 R N -1.086 119.335 120.500 -0.132 0.000 2.133 12 R HA -0.076 4.237 4.340 -0.045 0.000 0.247 12 R C 2.152 178.385 176.300 -0.112 0.000 1.151 12 R CA 1.430 57.465 56.100 -0.107 0.000 0.971 12 R CB -0.472 29.819 30.300 -0.016 0.000 0.866 12 R HN 0.384 nan 8.270 nan 0.000 0.447 13 I N -0.601 119.924 120.570 -0.075 0.000 2.703 13 I HA 0.061 4.203 4.170 -0.045 0.000 0.259 13 I C 2.021 178.090 176.117 -0.079 0.000 1.151 13 I CA 1.352 62.627 61.300 -0.041 0.000 1.470 13 I CB -1.304 36.713 38.000 0.028 0.000 1.112 13 I HN 0.385 nan 8.210 nan 0.000 0.437 14 G N 0.901 109.637 108.800 -0.107 0.000 2.440 14 G HA2 -0.238 3.695 3.960 -0.045 0.000 0.218 14 G HA3 -0.238 3.695 3.960 -0.045 0.000 0.218 14 G C 1.870 176.652 174.900 -0.196 0.000 1.154 14 G CA 0.324 45.395 45.100 -0.049 0.000 0.767 14 G HN 0.287 nan 8.290 nan 0.000 0.552 15 R N -0.588 119.570 120.500 -0.570 0.000 2.062 15 R HA 0.027 4.339 4.340 -0.045 0.000 0.231 15 R C 2.785 178.951 176.300 -0.224 0.000 1.136 15 R CA 1.300 57.049 56.100 -0.585 0.000 0.948 15 R CB -0.427 29.473 30.300 -0.666 0.000 0.845 15 R HN 0.283 nan 8.270 nan 0.000 0.430 16 M N 0.435 119.913 119.600 -0.203 0.000 2.106 16 M HA -0.161 4.292 4.480 -0.045 0.000 0.259 16 M C 2.408 178.497 176.300 -0.352 0.000 1.068 16 M CA 1.448 56.611 55.300 -0.227 0.000 1.100 16 M CB -0.842 31.669 32.600 -0.150 0.000 1.351 16 M HN 0.005 nan 8.290 nan 0.000 0.404 17 V N -0.276 119.505 119.914 -0.222 0.000 2.358 17 V HA -0.260 3.833 4.120 -0.045 0.000 0.246 17 V C 2.210 178.180 176.094 -0.206 0.000 1.047 17 V CA 1.721 63.879 62.300 -0.237 0.000 1.035 17 V CB -0.800 30.954 31.823 -0.115 0.000 0.658 17 V HN 0.317 nan 8.190 nan 0.000 0.452 18 F N 0.573 120.405 119.950 -0.197 0.000 2.206 18 F HA -0.141 4.361 4.527 -0.042 0.000 0.298 18 F C 2.457 178.156 175.800 -0.168 0.000 1.090 18 F CA 1.580 59.500 58.000 -0.134 0.000 1.323 18 F CB -0.068 38.950 39.000 0.029 0.000 1.028 18 F HN 0.158 nan 8.300 nan 0.000 0.492 19 Q N 0.064 119.805 119.800 -0.097 0.000 2.083 19 Q HA -0.097 4.216 4.340 -0.045 0.000 0.198 19 Q C 2.496 178.347 176.000 -0.249 0.000 0.969 19 Q CA 1.232 57.024 55.803 -0.019 0.000 0.838 19 Q CB -0.464 28.369 28.738 0.158 0.000 0.900 19 Q HN 0.505 nan 8.270 nan 0.000 0.436 20 A N 1.423 123.861 122.820 -0.637 0.000 1.902 20 A HA -0.158 4.135 4.320 -0.045 0.000 0.217 20 A C 2.062 179.221 177.584 -0.708 0.000 1.181 20 A CA 0.956 52.352 52.037 -1.067 0.000 0.623 20 A CB -0.765 17.204 19.000 -1.718 0.000 0.818 20 A HN 0.405 nan 8.150 nan 0.000 0.443 21 L N -0.668 120.205 121.223 -0.583 0.000 2.079 21 L HA -0.236 4.077 4.340 -0.045 0.000 0.210 21 L C 2.422 179.019 176.870 -0.455 0.000 1.081 21 L CA 1.933 56.491 54.840 -0.470 0.000 0.752 21 L CB -0.336 41.451 42.059 -0.453 0.000 0.896 21 L HN 0.498 nan 8.230 nan 0.000 0.433 22 C N -0.294 118.675 119.300 -0.552 0.000 2.466 22 C HA -0.129 4.304 4.460 -0.045 0.000 0.278 22 C C 2.599 177.345 174.990 -0.406 0.000 1.288 22 C CA 0.855 59.517 59.018 -0.592 0.000 1.722 22 C CB -0.589 26.713 27.740 -0.730 0.000 2.017 22 C HN 0.607 nan 8.230 nan 0.000 0.488 23 E N 1.019 121.080 120.200 -0.231 0.000 2.097 23 E HA -0.270 4.053 4.350 -0.045 0.000 0.196 23 E C 1.142 177.755 176.600 0.022 0.000 1.000 23 E CA 1.609 58.004 56.400 -0.009 0.000 0.804 23 E CB -0.178 29.637 29.700 0.191 0.000 0.740 23 E HN 0.557 nan 8.360 nan 0.000 0.454 24 D N -0.784 119.599 120.400 -0.029 0.000 2.350 24 D HA -0.030 4.583 4.640 -0.045 0.000 0.216 24 D C 0.922 177.209 176.300 -0.023 0.000 0.968 24 D CA 1.143 55.137 54.000 -0.010 0.000 0.894 24 D CB 0.007 40.780 40.800 -0.045 0.000 0.909 24 D HN 0.416 nan 8.370 nan 0.000 0.520 25 G N 0.926 109.699 108.800 -0.045 0.000 2.289 25 G HA2 -0.265 3.667 3.960 -0.045 0.000 0.280 25 G HA3 -0.265 3.667 3.960 -0.045 0.000 0.280 25 G C 0.744 175.623 174.900 -0.034 0.000 1.089 25 G CA 0.232 45.331 45.100 -0.002 0.000 0.939 25 G HN 0.399 nan 8.290 nan 0.000 0.499 26 L N -1.206 119.957 121.223 -0.099 0.000 2.609 26 L HA 0.361 4.674 4.340 -0.045 0.000 0.230 26 L C 1.463 178.273 176.870 -0.101 0.000 1.087 26 L CA -0.503 54.282 54.840 -0.093 0.000 0.874 26 L CB 0.062 42.045 42.059 -0.127 0.000 1.114 26 L HN 0.332 nan 8.230 nan 0.000 0.488 27 L N 1.834 122.959 121.223 -0.164 0.000 2.584 27 L HA 0.250 4.563 4.340 -0.045 0.000 0.272 27 L C 1.154 178.029 176.870 0.009 0.000 1.195 27 L CA 1.398 56.123 54.840 -0.192 0.000 0.920 27 L CB 0.032 41.908 42.059 -0.305 0.000 1.173 27 L HN 0.356 nan 8.230 nan 0.000 0.489 28 G N 2.553 111.426 108.800 0.122 0.000 2.417 28 G HA2 -0.390 3.543 3.960 -0.045 0.000 0.233 28 G HA3 -0.390 3.543 3.960 -0.045 0.000 0.233 28 G C 0.921 175.907 174.900 0.144 0.000 1.103 28 G CA 0.593 45.884 45.100 0.318 0.000 0.647 28 G HN 0.662 nan 8.290 nan 0.000 0.512 29 T N 0.257 114.859 114.554 0.080 0.000 2.896 29 T HA 0.182 4.505 4.350 -0.045 0.000 0.238 29 T C 1.914 176.634 174.700 0.034 0.000 1.045 29 T CA 1.420 63.549 62.100 0.049 0.000 1.248 29 T CB -0.104 68.783 68.868 0.033 0.000 0.955 29 T HN 0.220 nan 8.240 nan 0.000 0.416 30 E N 0.330 120.536 120.200 0.010 0.000 2.042 30 E HA 0.186 4.508 4.350 -0.045 0.000 0.189 30 E C 0.804 177.405 176.600 0.002 0.000 0.974 30 E CA 0.496 56.896 56.400 -0.001 0.000 0.806 30 E CB 0.107 29.793 29.700 -0.025 0.000 0.769 30 E HN 0.437 nan 8.360 nan 0.000 0.451 31 I N 0.422 120.980 120.570 -0.019 0.000 2.863 31 I HA 0.224 4.366 4.170 -0.045 0.000 0.311 31 I C -0.116 176.013 176.117 0.020 0.000 1.026 31 I CA -0.653 60.639 61.300 -0.014 0.000 1.077 31 I CB 1.731 39.686 38.000 -0.075 0.000 1.262 31 I HN -0.171 nan 8.210 nan 0.000 0.461 32 D N 3.188 123.625 120.400 0.062 0.000 2.479 32 D HA 0.210 4.822 4.640 -0.045 0.000 0.246 32 D C -1.239 175.140 176.300 0.132 0.000 1.336 32 D CA -0.281 53.824 54.000 0.176 0.000 0.967 32 D CB 2.186 43.142 40.800 0.260 0.000 1.275 32 D HN 0.071 nan 8.370 nan 0.000 0.577 33 V N 4.533 124.461 119.914 0.023 0.000 2.397 33 V HA 0.021 4.113 4.120 -0.045 0.000 0.262 33 V C 1.728 177.947 176.094 0.208 0.000 1.047 33 V CA -0.189 62.173 62.300 0.104 0.000 1.003 33 V CB 0.935 32.862 31.823 0.172 0.000 1.037 33 V HN 0.453 nan 8.190 nan 0.000 0.480 34 V N 4.444 124.458 119.914 0.166 0.000 2.239 34 V HA 0.148 4.241 4.120 -0.045 0.000 0.242 34 V C 0.985 177.155 176.094 0.125 0.000 1.038 34 V CA 1.913 64.310 62.300 0.163 0.000 1.002 34 V CB -0.111 31.804 31.823 0.154 0.000 0.641 34 V HN 0.952 nan 8.190 nan 0.000 0.449 35 A N -0.756 122.137 122.820 0.123 0.000 2.594 35 A HA 0.676 4.969 4.320 -0.045 0.000 0.295 35 A C -1.029 176.582 177.584 0.046 0.000 1.071 35 A CA -0.109 51.966 52.037 0.063 0.000 0.685 35 A CB 1.868 20.913 19.000 0.075 0.000 1.285 35 A HN 0.649 nan 8.150 nan 0.000 0.405 36 V N -0.631 119.212 119.914 -0.118 0.000 2.732 36 V HA 0.918 5.011 4.120 -0.045 0.000 0.310 36 V C -0.356 175.719 176.094 -0.032 0.000 1.053 36 V CA -0.729 61.445 62.300 -0.210 0.000 0.957 36 V CB 1.315 32.583 31.823 -0.926 0.000 1.018 36 V HN 1.780 nan 8.190 nan 0.000 0.452 37 V N 3.384 123.352 119.914 0.091 0.000 2.483 37 V HA 0.704 4.797 4.120 -0.045 0.000 0.297 37 V C -1.181 175.040 176.094 0.213 0.000 1.027 37 V CA 0.020 62.404 62.300 0.141 0.000 0.855 37 V CB 1.032 32.932 31.823 0.128 0.000 0.995 37 V HN 1.245 nan 8.190 nan 0.000 0.424 38 D N 4.443 124.997 120.400 0.256 0.000 2.579 38 D HA 0.383 4.996 4.640 -0.045 0.000 0.257 38 D C 0.925 177.379 176.300 0.257 0.000 1.176 38 D CA -0.566 53.620 54.000 0.310 0.000 0.914 38 D CB 2.442 43.536 40.800 0.489 0.000 1.431 38 D HN 0.499 nan 8.370 nan 0.000 0.454 39 M N 0.685 120.425 119.600 0.233 0.000 2.163 39 M HA -0.243 4.210 4.480 -0.045 0.000 0.258 39 M C 0.777 177.163 176.300 0.144 0.000 1.071 39 M CA 1.960 57.361 55.300 0.168 0.000 1.093 39 M CB -0.862 31.832 32.600 0.157 0.000 1.285 39 M HN 0.388 nan 8.290 nan 0.000 0.420 40 N N -0.936 117.870 118.700 0.177 0.000 2.489 40 N HA 0.212 4.925 4.740 -0.045 0.000 0.284 40 N C -0.117 175.370 175.510 -0.040 0.000 1.158 40 N CA -0.451 52.644 53.050 0.074 0.000 0.965 40 N CB 0.771 39.304 38.487 0.076 0.000 1.195 40 N HN -0.067 nan 8.380 nan 0.000 0.506 41 T N -2.262 112.211 114.554 -0.135 0.000 3.040 41 T HA 0.053 4.376 4.350 -0.045 0.000 0.250 41 T C -0.094 174.373 174.700 -0.388 0.000 1.058 41 T CA -0.092 61.866 62.100 -0.236 0.000 0.988 41 T CB -0.330 68.469 68.868 -0.115 0.000 0.993 41 T HN 0.582 nan 8.240 nan 0.000 0.519 42 D N 2.298 122.497 120.400 -0.334 0.000 2.433 42 D HA 0.101 4.713 4.640 -0.045 0.000 0.274 42 D C 1.206 177.254 176.300 -0.419 0.000 1.344 42 D CA -0.044 53.809 54.000 -0.247 0.000 0.989 42 D CB 0.586 41.343 40.800 -0.070 0.000 1.116 42 D HN 0.291 nan 8.370 nan 0.000 0.533 43 A N 4.334 126.996 122.820 -0.263 0.000 1.970 43 A HA -0.128 4.164 4.320 -0.045 0.000 0.216 43 A C 1.927 179.546 177.584 0.057 0.000 1.170 43 A CA 0.886 52.838 52.037 -0.141 0.000 0.645 43 A CB -0.093 18.878 19.000 -0.049 0.000 0.816 43 A HN 0.603 nan 8.150 nan 0.000 0.447 44 E N -1.526 118.717 120.200 0.072 0.000 2.153 44 E HA -0.196 4.126 4.350 -0.045 0.000 0.194 44 E C 1.677 178.430 176.600 0.254 0.000 0.988 44 E CA 1.398 57.884 56.400 0.143 0.000 0.811 44 E CB -0.273 29.491 29.700 0.107 0.000 0.746 44 E HN 0.774 nan 8.360 nan 0.000 0.466 45 Y N -0.354 120.017 120.300 0.118 0.000 2.457 45 Y HA -0.054 4.470 4.550 -0.044 0.000 0.292 45 Y C 1.352 177.520 175.900 0.446 0.000 1.125 45 Y CA 0.609 58.846 58.100 0.228 0.000 1.254 45 Y CB 0.067 38.610 38.460 0.139 0.000 1.012 45 Y HN -0.040 nan 8.280 nan 0.000 0.555 46 F N -0.222 119.740 119.950 0.021 0.000 2.149 46 F HA 0.098 4.599 4.527 -0.044 0.000 0.294 46 F C 2.610 178.387 175.800 -0.037 0.000 1.095 46 F CA 0.785 58.756 58.000 -0.049 0.000 1.276 46 F CB -1.402 37.642 39.000 0.073 0.000 1.023 46 F HN 0.093 nan 8.300 nan 0.000 0.480 47 A N -0.947 122.019 122.820 0.244 0.000 2.024 47 A HA -0.259 4.033 4.320 -0.045 0.000 0.220 47 A C 2.100 179.750 177.584 0.109 0.000 1.164 47 A CA 1.504 53.626 52.037 0.142 0.000 0.643 47 A CB -1.382 17.713 19.000 0.159 0.000 0.806 47 A HN 0.470 nan 8.150 nan 0.000 0.451 48 Y N 0.623 120.963 120.300 0.068 0.000 2.109 48 Y HA -0.197 4.327 4.550 -0.043 0.000 0.285 48 Y C 2.427 178.346 175.900 0.032 0.000 1.131 48 Y CA 2.154 60.318 58.100 0.107 0.000 1.121 48 Y CB -0.632 37.941 38.460 0.189 0.000 0.987 48 Y HN 0.434 nan 8.280 nan 0.000 0.495 49 Q N -0.465 119.197 119.800 -0.230 0.000 2.234 49 Q HA -0.214 4.099 4.340 -0.045 0.000 0.206 49 Q C 2.192 177.983 176.000 -0.348 0.000 0.980 49 Q CA 1.794 57.378 55.803 -0.365 0.000 0.869 49 Q CB -0.205 28.311 28.738 -0.370 0.000 0.912 49 Q HN 0.581 nan 8.270 nan 0.000 0.436 50 M N -0.762 118.648 119.600 -0.317 0.000 2.435 50 M HA -0.016 4.437 4.480 -0.045 0.000 0.265 50 M C 2.121 178.203 176.300 -0.363 0.000 1.104 50 M CA 0.597 55.649 55.300 -0.412 0.000 1.140 50 M CB 0.149 32.489 32.600 -0.435 0.000 1.372 50 M HN 0.036 nan 8.290 nan 0.000 0.456 51 R N -0.460 119.859 120.500 -0.303 0.000 2.090 51 R HA -0.047 4.265 4.340 -0.045 0.000 0.228 51 R C -0.568 175.357 176.300 -0.626 0.000 1.110 51 R CA 1.041 56.884 56.100 -0.428 0.000 0.973 51 R CB 0.445 30.389 30.300 -0.594 0.000 0.869 51 R HN 0.148 nan 8.270 nan 0.000 0.440 52 Y N -1.013 119.200 120.300 -0.144 0.000 2.512 52 Y HA 0.404 4.926 4.550 -0.046 0.000 0.348 52 Y C -0.829 174.990 175.900 -0.135 0.000 0.990 52 Y CA -1.581 56.448 58.100 -0.118 0.000 1.033 52 Y CB 1.884 40.248 38.460 -0.160 0.000 1.259 52 Y HN -0.117 nan 8.280 nan 0.000 0.461 53 D N 0.398 120.861 120.400 0.105 0.000 2.936 53 D HA 0.174 4.786 4.640 -0.045 0.000 0.238 53 D C 0.137 176.465 176.300 0.047 0.000 1.248 53 D CA -0.194 53.844 54.000 0.064 0.000 0.903 53 D CB 2.491 43.355 40.800 0.106 0.000 1.544 53 D HN 0.642 nan 8.370 nan 0.000 0.543 54 T N 1.769 116.342 114.554 0.032 0.000 2.737 54 T HA -0.126 4.197 4.350 -0.045 0.000 0.269 54 T C 1.591 176.260 174.700 -0.052 0.000 1.040 54 T CA 1.789 63.893 62.100 0.007 0.000 1.142 54 T CB 0.206 69.090 68.868 0.027 0.000 0.861 54 T HN 0.404 nan 8.240 nan 0.000 0.456 55 V N -0.074 119.770 119.914 -0.118 0.000 2.788 55 V HA 0.104 4.197 4.120 -0.045 0.000 0.241 55 V C 1.560 177.379 176.094 -0.458 0.000 1.083 55 V CA 0.651 62.767 62.300 -0.307 0.000 1.103 55 V CB -0.235 31.320 31.823 -0.447 0.000 0.800 55 V HN 0.507 nan 8.190 nan 0.000 0.476 56 H N 1.159 120.141 119.070 -0.147 0.000 2.524 56 H HA 0.451 4.977 4.556 -0.049 0.000 0.280 56 H C 1.351 176.570 175.328 -0.181 0.000 1.018 56 H CA 0.689 56.571 56.048 -0.278 0.000 1.165 56 H CB -0.208 29.289 29.762 -0.442 0.000 1.411 56 H HN 0.670 nan 8.280 nan 0.000 0.569 57 G N 1.699 110.480 108.800 -0.033 0.000 2.645 57 G HA2 -0.286 3.646 3.960 -0.045 0.000 0.239 57 G HA3 -0.286 3.646 3.960 -0.045 0.000 0.239 57 G C -0.473 174.477 174.900 0.084 0.000 1.331 57 G CA -0.607 44.502 45.100 0.016 0.000 0.890 57 G HN 0.317 nan 8.290 nan 0.000 0.572 58 K N -0.484 119.979 120.400 0.104 0.000 2.172 58 K HA 0.466 4.759 4.320 -0.045 0.000 0.276 58 K C 0.018 176.715 176.600 0.163 0.000 1.013 58 K CA -0.591 55.771 56.287 0.125 0.000 0.913 58 K CB 1.288 33.865 32.500 0.129 0.000 1.055 58 K HN 0.379 nan 8.250 nan 0.000 0.461 59 F N 3.129 123.068 119.950 -0.019 0.000 2.608 59 F HA -0.076 4.423 4.527 -0.047 0.000 0.380 59 F C 1.070 176.920 175.800 0.084 0.000 1.083 59 F CA 0.300 58.324 58.000 0.041 0.000 1.266 59 F CB 0.529 39.538 39.000 0.015 0.000 1.076 59 F HN 0.494 nan 8.300 nan 0.000 0.574 60 K N 4.158 124.461 120.400 -0.162 0.000 2.296 60 K HA -0.068 4.225 4.320 -0.045 0.000 0.200 60 K C -0.357 176.155 176.600 -0.146 0.000 1.048 60 K CA 0.762 56.991 56.287 -0.097 0.000 0.966 60 K CB -0.028 32.483 32.500 0.018 0.000 0.754 60 K HN 0.377 nan 8.250 nan 0.000 0.466 61 Y N 1.593 121.420 120.300 -0.789 0.000 2.376 61 Y HA 0.165 4.686 4.550 -0.048 0.000 0.325 61 Y C 0.475 176.278 175.900 -0.162 0.000 1.199 61 Y CA -2.034 55.786 58.100 -0.465 0.000 1.206 61 Y CB 0.610 38.767 38.460 -0.504 0.000 1.229 61 Y HN -0.055 nan 8.280 nan 0.000 0.480 62 E N 1.086 121.361 120.200 0.124 0.000 2.373 62 E HA 0.445 4.768 4.350 -0.045 0.000 0.267 62 E C -1.563 175.190 176.600 0.254 0.000 1.032 62 E CA -0.226 56.268 56.400 0.157 0.000 0.889 62 E CB 0.704 30.461 29.700 0.095 0.000 0.984 62 E HN 0.424 nan 8.360 nan 0.000 0.425 63 V N 4.278 124.330 119.914 0.230 0.000 2.525 63 V HA 0.362 4.455 4.120 -0.045 0.000 0.299 63 V C -0.006 176.182 176.094 0.156 0.000 1.034 63 V CA -0.502 61.933 62.300 0.225 0.000 0.863 63 V CB 1.540 33.503 31.823 0.232 0.000 0.999 63 V HN 0.921 nan 8.190 nan 0.000 0.423 64 T N 0.575 115.214 114.554 0.141 0.000 2.864 64 T HA 0.889 5.212 4.350 -0.045 0.000 0.289 64 T C -0.321 174.441 174.700 0.102 0.000 1.082 64 T CA -0.398 61.769 62.100 0.112 0.000 1.009 64 T CB 2.350 71.276 68.868 0.096 0.000 1.234 64 T HN 0.811 nan 8.240 nan 0.000 0.526 65 T N -1.330 113.274 114.554 0.083 0.000 2.896 65 T HA 0.860 5.182 4.350 -0.045 0.000 0.297 65 T C -0.049 174.682 174.700 0.051 0.000 1.108 65 T CA -0.186 61.955 62.100 0.067 0.000 1.004 65 T CB 1.644 70.549 68.868 0.061 0.000 1.159 65 T HN 1.345 nan 8.240 nan 0.000 0.499 66 T N -1.160 113.418 114.554 0.039 0.000 2.587 66 T HA 0.676 4.999 4.350 -0.045 0.000 0.282 66 T C -1.399 173.312 174.700 0.018 0.000 1.018 66 T CA -1.095 61.023 62.100 0.029 0.000 1.120 66 T CB 1.130 70.017 68.868 0.031 0.000 1.538 66 T HN 0.747 nan 8.240 nan 0.000 0.480 67 K N 0.670 121.078 120.400 0.013 0.000 2.371 67 K HA 0.523 4.816 4.320 -0.045 0.000 0.251 67 K C 1.018 177.622 176.600 0.006 0.000 0.934 67 K CA -0.424 55.867 56.287 0.006 0.000 0.798 67 K CB 2.158 34.660 32.500 0.002 0.000 1.204 67 K HN 0.722 nan 8.250 nan 0.000 0.427 68 S N 0.082 115.784 115.700 0.002 0.000 2.428 68 S HA -0.055 4.388 4.470 -0.045 0.000 0.230 68 S C 0.844 175.444 174.600 0.001 0.000 1.014 68 S CA 0.444 58.646 58.200 0.003 0.000 0.957 68 S CB 0.126 63.326 63.200 -0.000 0.000 0.784 68 S HN 0.419 nan 8.310 nan 0.000 0.499 69 S N 0.681 116.381 115.700 -0.001 0.000 2.546 69 S HA 0.549 4.992 4.470 -0.045 0.000 0.272 69 S C -2.763 171.836 174.600 -0.002 0.000 1.140 69 S CA -1.333 56.866 58.200 -0.002 0.000 0.920 69 S CB 1.624 64.822 63.200 -0.004 0.000 1.083 69 S HN -0.080 nan 8.310 nan 0.000 0.476 70 P HA -0.066 nan 4.420 nan 0.000 0.224 70 P C 0.481 177.780 177.300 -0.002 0.000 1.142 70 P CA 0.870 63.970 63.100 0.000 0.000 0.778 70 P CB -0.038 31.663 31.700 0.001 0.000 0.764 71 S N -1.582 114.116 115.700 -0.004 0.000 2.704 71 S HA 0.299 4.742 4.470 -0.045 0.000 0.241 71 S C 0.062 174.657 174.600 -0.008 0.000 1.264 71 S CA -0.523 57.674 58.200 -0.005 0.000 1.236 71 S CB -0.830 62.367 63.200 -0.006 0.000 0.928 71 S HN -0.208 nan 8.310 nan 0.000 0.492 72 V N 1.199 121.108 119.914 -0.008 0.000 2.531 72 V HA 0.632 4.725 4.120 -0.045 0.000 0.301 72 V C 1.302 177.390 176.094 -0.011 0.000 1.034 72 V CA -0.507 61.787 62.300 -0.011 0.000 0.865 72 V CB 0.984 32.800 31.823 -0.012 0.000 0.995 72 V HN 0.474 nan 8.190 nan 0.000 0.424 73 A N 5.140 127.952 122.820 -0.014 0.000 1.852 73 A HA -0.126 4.167 4.320 -0.045 0.000 0.217 73 A C 1.185 178.761 177.584 -0.014 0.000 1.215 73 A CA 1.726 53.754 52.037 -0.014 0.000 0.641 73 A CB -0.135 18.855 19.000 -0.017 0.000 0.838 73 A HN 0.760 nan 8.150 nan 0.000 0.450 74 K N -1.171 119.217 120.400 -0.020 0.000 2.312 74 K HA 0.412 4.705 4.320 -0.045 0.000 0.236 74 K C -1.354 175.233 176.600 -0.022 0.000 1.079 74 K CA -0.797 55.478 56.287 -0.020 0.000 0.900 74 K CB 0.568 33.050 32.500 -0.029 0.000 1.297 74 K HN 0.186 nan 8.250 nan 0.000 0.498 75 D N 1.521 121.909 120.400 -0.020 0.000 2.425 75 D HA -0.020 4.593 4.640 -0.045 0.000 0.247 75 D C 0.131 176.409 176.300 -0.038 0.000 1.147 75 D CA 0.498 54.488 54.000 -0.017 0.000 0.879 75 D CB 0.598 41.396 40.800 -0.002 0.000 1.179 75 D HN 0.497 nan 8.370 nan 0.000 0.456 76 D N -0.031 120.353 120.400 -0.027 0.000 2.500 76 D HA -0.016 4.597 4.640 -0.045 0.000 0.218 76 D C -0.252 176.036 176.300 -0.019 0.000 1.140 76 D CA -0.031 53.947 54.000 -0.037 0.000 0.830 76 D CB 0.264 41.046 40.800 -0.030 0.000 1.055 76 D HN 0.170 nan 8.370 nan 0.000 0.512 77 T N 1.485 116.039 114.554 -0.001 0.000 2.807 77 T HA 0.450 4.773 4.350 -0.045 0.000 0.279 77 T C -0.850 173.870 174.700 0.035 0.000 0.993 77 T CA -0.549 61.561 62.100 0.017 0.000 0.970 77 T CB 2.079 70.962 68.868 0.024 0.000 0.950 77 T HN -0.026 nan 8.240 nan 0.000 0.441 78 L N 4.936 126.183 121.223 0.040 0.000 2.265 78 L HA 0.561 4.874 4.340 -0.045 0.000 0.289 78 L C -0.794 176.129 176.870 0.088 0.000 1.033 78 L CA -0.406 54.469 54.840 0.060 0.000 0.814 78 L CB 1.071 43.146 42.059 0.027 0.000 1.203 78 L HN 0.430 nan 8.230 nan 0.000 0.423 79 V N 6.335 126.317 119.914 0.114 0.000 2.318 79 V HA 0.371 4.464 4.120 -0.045 0.000 0.271 79 V C -0.275 175.941 176.094 0.203 0.000 1.030 79 V CA -0.617 61.773 62.300 0.150 0.000 0.844 79 V CB 1.469 33.364 31.823 0.119 0.000 1.015 79 V HN 0.451 nan 8.190 nan 0.000 0.460 80 V N 4.985 125.065 119.914 0.276 0.000 2.347 80 V HA 0.363 4.456 4.120 -0.045 0.000 0.280 80 V C 0.902 177.205 176.094 0.348 0.000 1.021 80 V CA -0.571 61.950 62.300 0.369 0.000 0.847 80 V CB 0.817 32.960 31.823 0.533 0.000 0.990 80 V HN 1.070 nan 8.190 nan 0.000 0.444 81 N N 3.964 122.849 118.700 0.308 0.000 2.699 81 N HA -0.280 4.433 4.740 -0.045 0.000 0.256 81 N C 1.232 176.869 175.510 0.212 0.000 0.993 81 N CA 0.668 53.870 53.050 0.253 0.000 0.759 81 N CB -0.627 38.095 38.487 0.390 0.000 0.906 81 N HN 1.345 nan 8.380 nan 0.000 0.541 82 G N -0.463 108.442 108.800 0.175 0.000 2.640 82 G HA2 -0.383 3.550 3.960 -0.045 0.000 0.226 82 G HA3 -0.383 3.550 3.960 -0.045 0.000 0.226 82 G C 0.082 175.078 174.900 0.159 0.000 1.222 82 G CA 0.530 45.712 45.100 0.137 0.000 0.729 82 G HN 0.752 nan 8.290 nan 0.000 0.516 83 H N 2.456 121.601 119.070 0.126 0.000 2.972 83 H HA 0.402 4.932 4.556 -0.044 0.000 0.343 83 H C 0.631 176.033 175.328 0.122 0.000 1.054 83 H CA 0.562 56.684 56.048 0.123 0.000 1.412 83 H CB 0.295 30.146 29.762 0.148 0.000 1.385 83 H HN 0.441 nan 8.280 nan 0.000 0.600 84 R N 4.332 124.920 120.500 0.147 0.000 2.393 84 R HA 0.402 4.715 4.340 -0.045 0.000 0.310 84 R C -0.627 175.822 176.300 0.248 0.000 0.968 84 R CA -0.800 55.399 56.100 0.165 0.000 0.867 84 R CB 1.003 31.327 30.300 0.040 0.000 1.124 84 R HN 0.411 nan 8.270 nan 0.000 0.450 85 I N 3.449 124.118 120.570 0.166 0.000 2.466 85 I HA 0.243 4.386 4.170 -0.045 0.000 0.289 85 I C -0.861 175.271 176.117 0.025 0.000 1.026 85 I CA -0.687 60.668 61.300 0.092 0.000 1.078 85 I CB 1.859 39.852 38.000 -0.012 0.000 1.249 85 I HN 0.370 nan 8.210 nan 0.000 0.429 86 L N 6.097 127.331 121.223 0.019 0.000 2.350 86 L HA 0.511 4.824 4.340 -0.045 0.000 0.275 86 L C -0.763 176.095 176.870 -0.019 0.000 1.099 86 L CA 0.247 55.090 54.840 0.004 0.000 0.808 86 L CB 0.955 43.021 42.059 0.012 0.000 1.149 86 L HN 0.717 nan 8.230 nan 0.000 0.442 87 C N 5.760 125.051 119.300 -0.014 0.000 2.206 87 C HA 0.487 4.920 4.460 -0.045 0.000 0.324 87 C C 0.234 175.220 174.990 -0.007 0.000 1.120 87 C CA -1.130 57.891 59.018 0.005 0.000 1.546 87 C CB -0.495 27.254 27.740 0.014 0.000 2.023 87 C HN 0.637 nan 8.230 nan 0.000 0.448 88 V N 1.446 121.353 119.914 -0.012 0.000 2.834 88 V HA 0.458 4.551 4.120 -0.045 0.000 0.301 88 V C 0.294 176.381 176.094 -0.012 0.000 1.066 88 V CA -0.579 61.697 62.300 -0.040 0.000 1.052 88 V CB 0.707 32.467 31.823 -0.105 0.000 1.021 88 V HN 0.660 nan 8.190 nan 0.000 0.480 89 K N 2.592 122.977 120.400 -0.025 0.000 2.368 89 K HA 0.455 4.748 4.320 -0.045 0.000 0.282 89 K C 0.537 177.142 176.600 0.009 0.000 1.035 89 K CA 0.592 56.879 56.287 0.001 0.000 0.973 89 K CB 1.005 33.497 32.500 -0.013 0.000 0.957 89 K HN 1.139 nan 8.250 nan 0.000 0.474 90 A N 3.322 126.178 122.820 0.059 0.000 2.325 90 A HA 0.037 4.330 4.320 -0.045 0.000 0.283 90 A C 0.132 177.752 177.584 0.060 0.000 1.211 90 A CA 0.597 52.686 52.037 0.086 0.000 0.850 90 A CB 0.174 19.254 19.000 0.133 0.000 1.122 90 A HN 0.756 nan 8.150 nan 0.000 0.515 91 Q N -2.875 116.988 119.800 0.104 0.000 2.756 91 Q HA 0.350 4.662 4.340 -0.045 0.000 0.295 91 Q C -0.156 175.956 176.000 0.187 0.000 0.903 91 Q CA -0.463 55.396 55.803 0.093 0.000 0.768 91 Q CB 1.401 30.156 28.738 0.028 0.000 1.472 91 Q HN 0.789 nan 8.270 nan 0.000 0.416 92 R N 0.272 120.876 120.500 0.174 0.000 2.373 92 R HA 0.310 4.623 4.340 -0.045 0.000 0.221 92 R C -0.339 176.158 176.300 0.329 0.000 0.893 92 R CA 0.224 56.482 56.100 0.264 0.000 1.049 92 R CB 0.517 30.904 30.300 0.145 0.000 1.119 92 R HN 0.531 nan 8.270 nan 0.000 0.535 93 N N 0.404 119.184 118.700 0.133 0.000 2.448 93 N HA 0.229 4.941 4.740 -0.045 0.000 0.279 93 N C -2.353 173.041 175.510 -0.193 0.000 1.025 93 N CA -1.988 51.058 53.050 -0.006 0.000 0.898 93 N CB 2.130 40.616 38.487 -0.002 0.000 1.303 93 N HN -0.212 nan 8.380 nan 0.000 0.495 94 P HA -0.124 nan 4.420 nan 0.000 0.222 94 P C 0.671 177.792 177.300 -0.299 0.000 1.142 94 P CA 0.858 63.600 63.100 -0.596 0.000 0.788 94 P CB 0.285 31.363 31.700 -1.037 0.000 0.767 95 A N 0.172 122.874 122.820 -0.197 0.000 1.872 95 A HA -0.142 4.151 4.320 -0.045 0.000 0.214 95 A C 1.638 179.163 177.584 -0.100 0.000 1.187 95 A CA 1.353 53.325 52.037 -0.108 0.000 0.614 95 A CB -1.159 17.795 19.000 -0.076 0.000 0.826 95 A HN 0.104 nan 8.150 nan 0.000 0.442 96 D N 0.462 120.798 120.400 -0.106 0.000 2.389 96 D HA 0.012 4.625 4.640 -0.045 0.000 0.250 96 D C -0.080 176.118 176.300 -0.170 0.000 1.136 96 D CA 0.379 54.316 54.000 -0.106 0.000 0.945 96 D CB -0.144 40.611 40.800 -0.074 0.000 0.890 96 D HN 0.152 nan 8.370 nan 0.000 0.525 97 L N 2.010 123.087 121.223 -0.243 0.000 2.289 97 L HA 0.198 4.510 4.340 -0.045 0.000 0.285 97 L C -1.616 174.965 176.870 -0.481 0.000 1.049 97 L CA -1.509 53.029 54.840 -0.504 0.000 0.804 97 L CB 1.497 43.078 42.059 -0.797 0.000 1.195 97 L HN -0.198 nan 8.230 nan 0.000 0.428 98 P HA 0.005 nan 4.420 nan 0.000 0.249 98 P C 0.892 178.107 177.300 -0.143 0.000 1.593 98 P CA -0.017 62.933 63.100 -0.250 0.000 0.896 98 P CB -0.092 31.493 31.700 -0.191 0.000 1.581 99 W N 1.114 122.426 121.300 0.019 0.000 2.301 99 W HA -0.188 4.446 4.660 -0.044 0.000 0.325 99 W C 2.603 179.121 176.519 -0.002 0.000 1.250 99 W CA 1.136 58.489 57.345 0.012 0.000 1.261 99 W CB -1.547 27.929 29.460 0.026 0.000 1.157 99 W HN 0.103 nan 8.180 nan 0.000 0.473 100 G N 0.277 109.216 108.800 0.233 0.000 2.446 100 G HA2 -0.343 3.590 3.960 -0.045 0.000 0.217 100 G HA3 -0.343 3.590 3.960 -0.045 0.000 0.217 100 G C 1.382 176.330 174.900 0.079 0.000 1.168 100 G CA 1.445 46.618 45.100 0.122 0.000 0.771 100 G HN 0.254 nan 8.290 nan 0.000 0.551 101 K N -0.316 120.116 120.400 0.054 0.000 2.057 101 K HA 0.056 4.349 4.320 -0.045 0.000 0.207 101 K C 2.250 178.875 176.600 0.042 0.000 1.049 101 K CA 0.663 56.967 56.287 0.029 0.000 0.931 101 K CB -0.205 32.295 32.500 0.000 0.000 0.714 101 K HN 0.172 nan 8.250 nan 0.000 0.440 102 L N 0.467 121.731 121.223 0.067 0.000 2.456 102 L HA -0.003 4.310 4.340 -0.045 0.000 0.224 102 L C 1.211 178.143 176.870 0.104 0.000 1.148 102 L CA 1.839 56.734 54.840 0.091 0.000 0.825 102 L CB -1.136 41.010 42.059 0.145 0.000 0.937 102 L HN 0.686 nan 8.230 nan 0.000 0.450 103 G N 0.083 108.942 108.800 0.099 0.000 2.160 103 G HA2 -0.239 3.694 3.960 -0.045 0.000 0.244 103 G HA3 -0.239 3.694 3.960 -0.045 0.000 0.244 103 G C 0.192 175.134 174.900 0.069 0.000 1.022 103 G CA 0.260 45.401 45.100 0.069 0.000 0.741 103 G HN 0.160 nan 8.290 nan 0.000 0.508 104 V N 1.100 121.088 119.914 0.123 0.000 2.368 104 V HA 0.351 4.443 4.120 -0.045 0.000 0.266 104 V C 1.347 177.399 176.094 -0.071 0.000 1.045 104 V CA 0.434 62.770 62.300 0.061 0.000 0.899 104 V CB 1.194 33.124 31.823 0.177 0.000 1.006 104 V HN 0.673 nan 8.190 nan 0.000 0.470 105 E N 4.246 124.334 120.200 -0.186 0.000 2.127 105 E HA -0.002 4.321 4.350 -0.045 0.000 0.191 105 E C -0.271 176.041 176.600 -0.481 0.000 0.964 105 E CA 0.327 56.513 56.400 -0.357 0.000 0.832 105 E CB 0.138 29.535 29.700 -0.504 0.000 0.790 105 E HN 0.634 nan 8.360 nan 0.000 0.465 106 Y N 2.226 122.423 120.300 -0.171 0.000 2.353 106 Y HA 0.346 4.871 4.550 -0.043 0.000 0.340 106 Y C -0.119 175.553 175.900 -0.380 0.000 0.972 106 Y CA -1.276 56.689 58.100 -0.225 0.000 1.157 106 Y CB 1.862 40.226 38.460 -0.160 0.000 1.157 106 Y HN -0.067 nan 8.280 nan 0.000 0.495 107 V N 3.005 122.695 119.914 -0.374 0.000 2.459 107 V HA 0.600 4.692 4.120 -0.045 0.000 0.295 107 V C -0.501 175.350 176.094 -0.406 0.000 1.029 107 V CA -1.021 60.876 62.300 -0.672 0.000 0.874 107 V CB 1.563 32.557 31.823 -1.382 0.000 0.985 107 V HN 0.658 nan 8.190 nan 0.000 0.438 108 I N 3.777 124.174 120.570 -0.288 0.000 2.304 108 I HA 0.389 4.532 4.170 -0.045 0.000 0.291 108 I C 0.269 176.345 176.117 -0.067 0.000 1.018 108 I CA -0.263 60.952 61.300 -0.141 0.000 1.260 108 I CB 1.237 39.186 38.000 -0.084 0.000 1.390 108 I HN 0.645 nan 8.210 nan 0.000 0.475 109 E N 5.181 125.375 120.200 -0.010 0.000 2.003 109 E HA 0.125 4.448 4.350 -0.045 0.000 0.279 109 E C 0.343 177.029 176.600 0.144 0.000 1.132 109 E CA 0.032 56.504 56.400 0.121 0.000 0.888 109 E CB 0.929 30.742 29.700 0.188 0.000 1.056 109 E HN 0.681 nan 8.360 nan 0.000 0.399 110 S N -0.000 115.794 115.700 0.156 0.000 2.819 110 S HA -0.033 4.410 4.470 -0.045 0.000 0.249 110 S C 1.412 176.088 174.600 0.126 0.000 1.030 110 S CA 0.096 58.373 58.200 0.127 0.000 1.052 110 S CB 0.100 63.359 63.200 0.098 0.000 1.017 110 S HN 0.375 nan 8.310 nan 0.000 0.576 111 T N -0.989 113.674 114.554 0.181 0.000 2.915 111 T HA 0.240 4.563 4.350 -0.045 0.000 0.269 111 T C 1.915 176.639 174.700 0.041 0.000 1.071 111 T CA 1.322 63.507 62.100 0.143 0.000 1.132 111 T CB -1.024 67.984 68.868 0.234 0.000 0.878 111 T HN 1.386 nan 8.240 nan 0.000 0.479 112 G N 1.039 109.865 108.800 0.043 0.000 2.148 112 G HA2 -0.220 3.712 3.960 -0.045 0.000 0.254 112 G HA3 -0.220 3.712 3.960 -0.045 0.000 0.254 112 G C 0.569 175.408 174.900 -0.102 0.000 0.981 112 G CA 0.463 45.558 45.100 -0.009 0.000 0.670 112 G HN 0.596 nan 8.290 nan 0.000 0.528 113 L N -1.607 119.461 121.223 -0.260 0.000 2.817 113 L HA 0.452 4.764 4.340 -0.045 0.000 0.248 113 L C 0.673 177.111 176.870 -0.721 0.000 1.133 113 L CA 0.027 54.538 54.840 -0.550 0.000 0.935 113 L CB 0.263 41.825 42.059 -0.828 0.000 1.266 113 L HN 0.144 nan 8.230 nan 0.000 0.535 114 F N -1.048 118.950 119.950 0.080 0.000 2.841 114 F HA 0.133 4.632 4.527 -0.046 0.000 0.358 114 F C 1.830 177.680 175.800 0.082 0.000 1.261 114 F CA -0.409 57.640 58.000 0.080 0.000 1.233 114 F CB -0.284 38.779 39.000 0.105 0.000 1.008 114 F HN -0.117 nan 8.300 nan 0.000 0.507 115 T N -1.851 112.796 114.554 0.155 0.000 3.155 115 T HA 0.213 4.536 4.350 -0.045 0.000 0.264 115 T C 0.917 175.688 174.700 0.119 0.000 1.160 115 T CA 0.494 62.669 62.100 0.124 0.000 1.075 115 T CB -0.237 68.672 68.868 0.068 0.000 0.921 115 T HN 0.223 nan 8.240 nan 0.000 0.533 116 A N 1.147 124.048 122.820 0.135 0.000 2.327 116 A HA 0.608 4.901 4.320 -0.045 0.000 0.283 116 A C 1.431 179.086 177.584 0.119 0.000 1.127 116 A CA -0.525 51.579 52.037 0.112 0.000 0.810 116 A CB 0.847 19.910 19.000 0.104 0.000 1.066 116 A HN 0.271 nan 8.150 nan 0.000 0.492 117 K N 2.613 123.072 120.400 0.098 0.000 2.032 117 K HA -0.145 4.148 4.320 -0.045 0.000 0.209 117 K C 1.828 178.480 176.600 0.087 0.000 1.048 117 K CA 2.619 58.964 56.287 0.097 0.000 0.927 117 K CB -0.510 32.042 32.500 0.087 0.000 0.712 117 K HN 0.729 nan 8.250 nan 0.000 0.441 118 A N 0.558 123.422 122.820 0.074 0.000 1.873 118 A HA 0.032 4.325 4.320 -0.045 0.000 0.215 118 A C 2.414 180.031 177.584 0.055 0.000 1.186 118 A CA 2.034 54.105 52.037 0.057 0.000 0.616 118 A CB -1.205 17.825 19.000 0.049 0.000 0.823 118 A HN 0.479 nan 8.150 nan 0.000 0.442 119 A N 0.094 122.965 122.820 0.084 0.000 1.835 119 A HA 0.134 4.426 4.320 -0.045 0.000 0.215 119 A C 2.488 180.091 177.584 0.031 0.000 1.199 119 A CA 2.303 54.401 52.037 0.102 0.000 0.615 119 A CB -1.313 17.822 19.000 0.224 0.000 0.838 119 A HN 1.245 nan 8.150 nan 0.000 0.444 120 A N -0.433 122.445 122.820 0.097 0.000 2.186 120 A HA -0.154 4.138 4.320 -0.045 0.000 0.219 120 A C 1.681 179.285 177.584 0.033 0.000 1.159 120 A CA 1.537 53.618 52.037 0.073 0.000 0.680 120 A CB -0.641 18.480 19.000 0.201 0.000 0.787 120 A HN 0.698 nan 8.150 nan 0.000 0.467 121 E N -0.633 119.579 120.200 0.020 0.000 2.418 121 E HA -0.043 4.280 4.350 -0.045 0.000 0.197 121 E C 2.010 178.596 176.600 -0.024 0.000 1.026 121 E CA 0.284 56.700 56.400 0.027 0.000 0.862 121 E CB -0.223 29.494 29.700 0.029 0.000 0.799 121 E HN 0.663 nan 8.360 nan 0.000 0.518 122 G N 1.319 110.039 108.800 -0.133 0.000 2.440 122 G HA2 -0.291 3.641 3.960 -0.045 0.000 0.218 122 G HA3 -0.291 3.641 3.960 -0.045 0.000 0.218 122 G C 1.220 176.071 174.900 -0.082 0.000 1.154 122 G CA 0.788 45.789 45.100 -0.165 0.000 0.767 122 G HN 0.331 nan 8.290 nan 0.000 0.552 123 H N 0.721 119.835 119.070 0.072 0.000 2.357 123 H HA -0.073 4.456 4.556 -0.045 0.000 0.296 123 H C 2.722 178.128 175.328 0.130 0.000 1.108 123 H CA 1.344 57.505 56.048 0.188 0.000 1.273 123 H CB -0.508 29.267 29.762 0.020 0.000 1.367 123 H HN 0.309 nan 8.280 nan 0.000 0.498 124 L N 0.217 121.538 121.223 0.162 0.000 2.042 124 L HA -0.189 4.123 4.340 -0.045 0.000 0.210 124 L C 2.565 179.477 176.870 0.069 0.000 1.076 124 L CA 1.364 56.256 54.840 0.087 0.000 0.749 124 L CB -0.404 41.680 42.059 0.042 0.000 0.893 124 L HN 0.155 nan 8.230 nan 0.000 0.432 125 R N -0.028 120.505 120.500 0.055 0.000 2.276 125 R HA 0.014 4.327 4.340 -0.045 0.000 0.203 125 R C 1.835 178.171 176.300 0.060 0.000 1.017 125 R CA 0.628 56.748 56.100 0.034 0.000 1.010 125 R CB -0.231 30.072 30.300 0.005 0.000 0.900 125 R HN 0.336 nan 8.270 nan 0.000 0.469 126 G N -0.470 108.408 108.800 0.131 0.000 3.327 126 G HA2 0.233 4.166 3.960 -0.045 0.000 0.240 126 G HA3 0.233 4.166 3.960 -0.045 0.000 0.240 126 G C 0.862 175.889 174.900 0.211 0.000 1.222 126 G CA 0.296 45.498 45.100 0.171 0.000 0.871 126 G HN 0.375 nan 8.290 nan 0.000 0.525 127 G N -1.046 107.837 108.800 0.140 0.000 2.205 127 G HA2 0.017 3.949 3.960 -0.045 0.000 0.261 127 G HA3 0.017 3.949 3.960 -0.045 0.000 0.261 127 G C 0.682 175.648 174.900 0.109 0.000 0.980 127 G CA 0.253 45.419 45.100 0.109 0.000 0.632 127 G HN 1.445 nan 8.290 nan 0.000 0.533 128 A N 0.215 123.129 122.820 0.156 0.000 2.409 128 A HA 0.728 5.021 4.320 -0.045 0.000 0.262 128 A C 1.227 178.796 177.584 -0.025 0.000 1.113 128 A CA 1.069 53.119 52.037 0.022 0.000 0.790 128 A CB 0.422 19.362 19.000 -0.099 0.000 1.046 128 A HN 0.648 nan 8.150 nan 0.000 0.496 129 R N 1.617 122.052 120.500 -0.108 0.000 2.070 129 R HA -0.015 4.297 4.340 -0.045 0.000 0.227 129 R C 0.121 176.422 176.300 0.001 0.000 1.147 129 R CA 1.195 57.243 56.100 -0.086 0.000 0.924 129 R CB -0.081 30.090 30.300 -0.214 0.000 0.827 129 R HN 0.624 nan 8.270 nan 0.000 0.431 130 K N 0.283 120.664 120.400 -0.031 0.000 2.295 130 K HA 0.422 4.715 4.320 -0.045 0.000 0.239 130 K C -1.237 175.415 176.600 0.088 0.000 0.991 130 K CA -0.834 55.541 56.287 0.146 0.000 0.845 130 K CB 2.506 35.216 32.500 0.351 0.000 1.197 130 K HN 0.029 nan 8.250 nan 0.000 0.441 131 V N 1.111 121.085 119.914 0.100 0.000 2.623 131 V HA 0.296 4.389 4.120 -0.045 0.000 0.304 131 V C -0.721 175.388 176.094 0.026 0.000 1.054 131 V CA -1.031 61.281 62.300 0.019 0.000 0.882 131 V CB 2.018 33.886 31.823 0.074 0.000 1.002 131 V HN 0.412 nan 8.190 nan 0.000 0.424 132 V N 5.900 125.794 119.914 -0.034 0.000 2.293 132 V HA 0.431 4.523 4.120 -0.045 0.000 0.275 132 V C 0.116 176.205 176.094 -0.009 0.000 1.021 132 V CA -0.340 61.934 62.300 -0.043 0.000 0.815 132 V CB 1.191 32.945 31.823 -0.116 0.000 1.025 132 V HN 0.718 nan 8.190 nan 0.000 0.448 133 I N 4.212 124.808 120.570 0.044 0.000 2.421 133 I HA 0.079 4.221 4.170 -0.045 0.000 0.291 133 I C 1.218 177.394 176.117 0.099 0.000 1.089 133 I CA 0.242 61.595 61.300 0.088 0.000 1.354 133 I CB 1.127 39.196 38.000 0.115 0.000 1.413 133 I HN 0.708 nan 8.210 nan 0.000 0.513 134 S N 5.347 121.120 115.700 0.123 0.000 3.544 134 S HA 0.578 5.020 4.470 -0.045 0.000 0.227 134 S C 0.133 174.890 174.600 0.261 0.000 1.387 134 S CA -0.323 58.018 58.200 0.235 0.000 1.182 134 S CB -0.362 62.975 63.200 0.229 0.000 1.243 134 S HN 0.783 nan 8.310 nan 0.000 0.467 135 A N 0.800 123.730 122.820 0.184 0.000 2.549 135 A HA 0.677 4.970 4.320 -0.045 0.000 0.291 135 A C -3.351 174.276 177.584 0.072 0.000 1.034 135 A CA -1.467 50.617 52.037 0.078 0.000 0.655 135 A CB -0.058 18.965 19.000 0.038 0.000 1.299 135 A HN 0.296 nan 8.150 nan 0.000 0.427 136 P HA 0.362 nan 4.420 nan 0.000 0.265 136 P C -0.286 177.041 177.300 0.046 0.000 1.187 136 P CA 0.828 63.948 63.100 0.034 0.000 0.766 136 P CB 0.720 32.425 31.700 0.009 0.000 0.820 137 A N 2.356 125.207 122.820 0.052 0.000 2.384 137 A HA 0.753 5.046 4.320 -0.045 0.000 0.312 137 A C 0.053 177.669 177.584 0.054 0.000 1.113 137 A CA -0.229 51.846 52.037 0.063 0.000 0.779 137 A CB 1.168 20.215 19.000 0.078 0.000 1.307 137 A HN 0.525 nan 8.150 nan 0.000 0.436 138 S N -0.652 115.084 115.700 0.059 0.000 2.795 138 S HA 0.741 5.184 4.470 -0.045 0.000 0.308 138 S C 0.806 175.442 174.600 0.060 0.000 1.098 138 S CA 0.086 58.317 58.200 0.051 0.000 0.934 138 S CB 0.764 63.990 63.200 0.044 0.000 1.300 138 S HN 2.644 nan 8.310 nan 0.000 0.566 139 G N -0.299 108.532 108.800 0.052 0.000 2.198 139 G HA2 0.218 4.151 3.960 -0.045 0.000 0.260 139 G HA3 0.218 4.151 3.960 -0.045 0.000 0.260 139 G C 1.172 176.107 174.900 0.059 0.000 1.025 139 G CA 0.513 45.646 45.100 0.055 0.000 0.769 139 G HN 2.374 nan 8.290 nan 0.000 0.507 140 G N -1.485 107.348 108.800 0.056 0.000 2.338 140 G HA2 0.206 4.139 3.960 -0.045 0.000 0.296 140 G HA3 0.206 4.139 3.960 -0.045 0.000 0.296 140 G C 0.607 175.555 174.900 0.080 0.000 1.040 140 G CA 1.081 46.218 45.100 0.061 0.000 1.004 140 G HN 2.286 nan 8.290 nan 0.000 0.509 141 A N -0.381 122.488 122.820 0.082 0.000 2.327 141 A HA 0.743 5.036 4.320 -0.045 0.000 0.283 141 A C 0.629 178.269 177.584 0.093 0.000 1.127 141 A CA -0.095 52.002 52.037 0.101 0.000 0.810 141 A CB 0.689 19.748 19.000 0.097 0.000 1.066 141 A HN 0.769 nan 8.150 nan 0.000 0.492 142 K N 1.609 122.079 120.400 0.117 0.000 2.412 142 K HA 0.244 4.536 4.320 -0.045 0.000 0.284 142 K C -0.218 176.388 176.600 0.010 0.000 1.046 142 K CA 0.676 57.001 56.287 0.063 0.000 0.999 142 K CB -0.093 32.429 32.500 0.037 0.000 0.941 142 K HN 0.604 nan 8.250 nan 0.000 0.474 143 T N 5.547 120.100 114.554 -0.003 0.000 2.882 143 T HA 0.497 4.820 4.350 -0.045 0.000 0.287 143 T C -0.466 174.209 174.700 -0.040 0.000 0.992 143 T CA -0.551 61.543 62.100 -0.010 0.000 1.076 143 T CB 0.356 69.226 68.868 0.003 0.000 0.961 143 T HN 0.425 nan 8.240 nan 0.000 0.490 144 L N 2.878 124.073 121.223 -0.048 0.000 2.439 144 L HA 0.550 4.863 4.340 -0.045 0.000 0.270 144 L C -0.953 175.870 176.870 -0.078 0.000 0.972 144 L CA -1.061 53.738 54.840 -0.068 0.000 0.836 144 L CB 2.146 44.154 42.059 -0.086 0.000 1.255 144 L HN 0.337 nan 8.230 nan 0.000 0.404 145 V N 4.208 124.074 119.914 -0.081 0.000 2.334 145 V HA 0.339 4.432 4.120 -0.045 0.000 0.281 145 V C 0.450 176.465 176.094 -0.132 0.000 1.016 145 V CA -0.616 61.624 62.300 -0.098 0.000 0.832 145 V CB 1.581 33.355 31.823 -0.082 0.000 0.999 145 V HN 0.659 nan 8.190 nan 0.000 0.439 146 M N 3.697 123.174 119.600 -0.204 0.000 2.290 146 M HA 0.152 4.605 4.480 -0.045 0.000 0.356 146 M C 1.468 177.632 176.300 -0.226 0.000 1.448 146 M CA 1.423 56.518 55.300 -0.341 0.000 0.993 146 M CB -0.824 31.537 32.600 -0.397 0.000 1.934 146 M HN 1.062 nan 8.290 nan 0.000 0.461 147 G N 2.757 111.482 108.800 -0.126 0.000 2.199 147 G HA2 -0.205 3.727 3.960 -0.045 0.000 0.254 147 G HA3 -0.205 3.727 3.960 -0.045 0.000 0.254 147 G C 0.579 175.431 174.900 -0.079 0.000 0.982 147 G CA 0.288 45.382 45.100 -0.011 0.000 0.632 147 G HN 0.544 nan 8.290 nan 0.000 0.529 148 V N 0.698 120.502 119.914 -0.182 0.000 2.854 148 V HA 0.233 4.326 4.120 -0.045 0.000 0.236 148 V C 1.534 177.401 176.094 -0.378 0.000 1.157 148 V CA 1.820 63.809 62.300 -0.517 0.000 1.187 148 V CB 0.287 31.898 31.823 -0.355 0.000 0.949 148 V HN 0.740 nan 8.190 nan 0.000 0.488 149 N N -0.085 118.508 118.700 -0.179 0.000 2.193 149 N HA -0.007 4.706 4.740 -0.045 0.000 0.236 149 N C 1.025 176.452 175.510 -0.139 0.000 1.347 149 N CA 0.481 53.455 53.050 -0.128 0.000 0.812 149 N CB -0.867 37.572 38.487 -0.079 0.000 1.297 149 N HN 0.698 nan 8.380 nan 0.000 0.499 150 H N -0.798 118.106 119.070 -0.276 0.000 2.541 150 H HA 0.020 4.550 4.556 -0.044 0.000 0.289 150 H C 0.542 175.735 175.328 -0.225 0.000 1.054 150 H CA 1.477 57.319 56.048 -0.343 0.000 1.250 150 H CB -0.527 28.869 29.762 -0.610 0.000 1.369 150 H HN 0.417 nan 8.280 nan 0.000 0.578 151 H N 0.303 119.107 119.070 -0.442 0.000 2.547 151 H HA 0.081 4.609 4.556 -0.047 0.000 0.266 151 H C 0.650 175.977 175.328 -0.001 0.000 0.988 151 H CA 0.378 56.311 56.048 -0.191 0.000 1.147 151 H CB 0.358 29.952 29.762 -0.280 0.000 1.365 151 H HN 0.635 nan 8.280 nan 0.000 0.589 152 E N 0.589 120.842 120.200 0.090 0.000 2.394 152 E HA -0.045 4.278 4.350 -0.045 0.000 0.191 152 E C -0.713 175.947 176.600 0.100 0.000 1.044 152 E CA -0.275 56.172 56.400 0.078 0.000 0.939 152 E CB 0.213 29.927 29.700 0.023 0.000 1.089 152 E HN 0.394 nan 8.360 nan 0.000 0.456 153 Y N 2.487 122.810 120.300 0.039 0.000 2.504 153 Y HA 0.172 4.696 4.550 -0.044 0.000 0.351 153 Y C -0.366 175.617 175.900 0.139 0.000 0.988 153 Y CA -1.295 56.822 58.100 0.029 0.000 1.239 153 Y CB 0.140 38.654 38.460 0.089 0.000 1.128 153 Y HN -0.153 nan 8.280 nan 0.000 0.525 154 N N 9.106 127.800 118.700 -0.009 0.000 2.527 154 N HA 0.254 4.967 4.740 -0.045 0.000 0.236 154 N C -2.160 173.025 175.510 -0.543 0.000 0.999 154 N CA -2.320 50.607 53.050 -0.205 0.000 0.935 154 N CB 1.651 40.098 38.487 -0.067 0.000 1.132 154 N HN 0.367 nan 8.380 nan 0.000 0.511 155 P HA -0.186 nan 4.420 nan 0.000 0.217 155 P C 0.979 178.018 177.300 -0.436 0.000 1.162 155 P CA 1.829 64.547 63.100 -0.637 0.000 0.901 155 P CB 0.112 31.604 31.700 -0.346 0.000 0.793 156 S N -2.316 113.214 115.700 -0.284 0.000 2.660 156 S HA -0.014 4.429 4.470 -0.045 0.000 0.223 156 S C 1.633 176.140 174.600 -0.156 0.000 0.963 156 S CA 0.711 58.822 58.200 -0.148 0.000 0.932 156 S CB -0.464 62.695 63.200 -0.068 0.000 0.775 156 S HN 0.068 nan 8.310 nan 0.000 0.531 157 E N 1.412 121.387 120.200 -0.375 0.000 2.357 157 E HA 0.176 4.499 4.350 -0.045 0.000 0.202 157 E C -0.575 175.737 176.600 -0.481 0.000 0.855 157 E CA 0.413 56.566 56.400 -0.411 0.000 1.048 157 E CB 0.144 29.454 29.700 -0.650 0.000 1.037 157 E HN 0.740 nan 8.360 nan 0.000 0.499 158 H N -0.316 118.598 119.070 -0.260 0.000 2.556 158 H HA 0.397 4.927 4.556 -0.044 0.000 0.310 158 H C -0.401 174.800 175.328 -0.211 0.000 1.057 158 H CA -0.231 55.765 56.048 -0.087 0.000 1.264 158 H CB 1.202 31.022 29.762 0.097 0.000 1.404 158 H HN 0.170 nan 8.280 nan 0.000 0.462 159 H N 1.054 120.255 119.070 0.219 0.000 3.058 159 H HA 0.288 4.817 4.556 -0.045 0.000 0.258 159 H C -0.317 175.107 175.328 0.160 0.000 1.015 159 H CA -0.002 56.154 56.048 0.180 0.000 1.210 159 H CB 1.021 30.844 29.762 0.101 0.000 1.481 159 H HN 0.289 nan 8.280 nan 0.000 0.492 160 V N 2.716 122.791 119.914 0.269 0.000 2.385 160 V HA 0.339 4.432 4.120 -0.045 0.000 0.277 160 V C -0.360 175.831 176.094 0.162 0.000 1.012 160 V CA -0.835 61.579 62.300 0.189 0.000 0.832 160 V CB 1.357 33.282 31.823 0.170 0.000 1.028 160 V HN 0.200 nan 8.190 nan 0.000 0.436 161 V N 1.604 121.589 119.914 0.118 0.000 3.103 161 V HA 0.912 5.005 4.120 -0.045 0.000 0.318 161 V C -0.047 176.075 176.094 0.048 0.000 1.114 161 V CA -0.676 61.669 62.300 0.076 0.000 1.020 161 V CB 2.172 34.013 31.823 0.029 0.000 1.085 161 V HN 0.633 nan 8.190 nan 0.000 0.446 162 S N 0.298 116.019 115.700 0.035 0.000 2.503 162 S HA 0.468 4.911 4.470 -0.045 0.000 0.301 162 S C 0.154 174.764 174.600 0.016 0.000 1.087 162 S CA -0.459 57.766 58.200 0.042 0.000 1.042 162 S CB 1.277 64.510 63.200 0.055 0.000 1.043 162 S HN 0.981 nan 8.310 nan 0.000 0.489 163 N N 2.735 121.460 118.700 0.041 0.000 2.251 163 N HA 0.447 5.160 4.740 -0.045 0.000 0.217 163 N C 0.356 175.945 175.510 0.131 0.000 1.124 163 N CA 0.698 53.754 53.050 0.009 0.000 0.843 163 N CB 0.005 38.431 38.487 -0.102 0.000 1.024 163 N HN 1.002 nan 8.380 nan 0.000 0.501 164 A N -0.755 122.140 122.820 0.125 0.000 6.366 164 A HA -0.155 4.138 4.320 -0.045 0.000 0.248 164 A C 0.440 178.130 177.584 0.177 0.000 2.181 164 A CA 0.568 52.675 52.037 0.117 0.000 0.702 164 A CB -2.066 16.979 19.000 0.075 0.000 1.003 164 A HN 0.799 nan 8.150 nan 0.000 0.367 165 S N -1.623 114.116 115.700 0.065 0.000 2.738 165 S HA 0.522 4.965 4.470 -0.045 0.000 0.284 165 S C 1.519 176.081 174.600 -0.065 0.000 1.146 165 S CA 0.264 58.409 58.200 -0.092 0.000 0.997 165 S CB 0.810 63.964 63.200 -0.076 0.000 1.081 165 S HN 2.355 nan 8.310 nan 0.000 0.553 166 C N -0.780 118.401 119.300 -0.198 0.000 2.466 166 C HA 0.071 4.504 4.460 -0.045 0.000 0.278 166 C C 2.587 177.641 174.990 0.107 0.000 1.288 166 C CA 1.012 60.062 59.018 0.054 0.000 1.722 166 C CB -2.180 25.629 27.740 0.114 0.000 2.017 166 C HN 0.878 nan 8.230 nan 0.000 0.488 167 T N 1.535 116.144 114.554 0.092 0.000 2.737 167 T HA -0.116 4.207 4.350 -0.045 0.000 0.265 167 T C 1.928 176.523 174.700 -0.174 0.000 1.038 167 T CA 2.438 64.498 62.100 -0.067 0.000 1.144 167 T CB -0.705 68.213 68.868 0.083 0.000 0.866 167 T HN 0.669 nan 8.240 nan 0.000 0.434 168 T N 2.428 116.938 114.554 -0.074 0.000 2.720 168 T HA -0.114 4.209 4.350 -0.045 0.000 0.268 168 T C 1.868 176.520 174.700 -0.081 0.000 1.037 168 T CA 0.886 62.945 62.100 -0.067 0.000 1.144 168 T CB -0.370 68.484 68.868 -0.024 0.000 0.864 168 T HN 0.336 nan 8.240 nan 0.000 0.444 169 N N 0.193 118.868 118.700 -0.042 0.000 2.573 169 N HA -0.047 4.665 4.740 -0.045 0.000 0.187 169 N C 1.790 177.228 175.510 -0.120 0.000 1.107 169 N CA 0.420 53.451 53.050 -0.032 0.000 0.918 169 N CB -0.158 38.382 38.487 0.088 0.000 0.966 169 N HN 0.426 nan 8.380 nan 0.000 0.448 170 C N -0.660 118.479 119.300 -0.268 0.000 2.535 170 C HA 0.274 4.707 4.460 -0.045 0.000 0.310 170 C C 2.462 177.301 174.990 -0.252 0.000 1.344 170 C CA -0.337 58.451 59.018 -0.383 0.000 1.831 170 C CB -0.906 26.230 27.740 -1.008 0.000 2.284 170 C HN 0.332 nan 8.230 nan 0.000 0.523 171 L N 1.236 122.324 121.223 -0.225 0.000 2.068 171 L HA 0.093 4.406 4.340 -0.045 0.000 0.204 171 L C 2.880 179.681 176.870 -0.115 0.000 1.076 171 L CA 1.655 56.401 54.840 -0.157 0.000 0.753 171 L CB -0.688 41.291 42.059 -0.133 0.000 0.910 171 L HN 0.439 nan 8.230 nan 0.000 0.439 172 A N 0.914 123.678 122.820 -0.093 0.000 1.873 172 A HA -0.192 4.100 4.320 -0.045 0.000 0.218 172 A C -0.191 177.375 177.584 -0.029 0.000 1.193 172 A CA 2.050 54.051 52.037 -0.059 0.000 0.629 172 A CB -1.987 16.974 19.000 -0.064 0.000 0.826 172 A HN 0.347 nan 8.150 nan 0.000 0.447 173 P HA -0.154 nan 4.420 nan 0.000 0.215 173 P C 1.386 178.685 177.300 -0.001 0.000 1.153 173 P CA 0.993 64.091 63.100 -0.003 0.000 0.853 173 P CB -0.078 31.605 31.700 -0.028 0.000 0.788 174 I N -1.137 119.393 120.570 -0.067 0.000 2.142 174 I HA -0.154 3.989 4.170 -0.045 0.000 0.240 174 I C 2.242 178.277 176.117 -0.138 0.000 1.078 174 I CA 1.597 62.821 61.300 -0.127 0.000 1.343 174 I CB -1.477 36.427 38.000 -0.161 0.000 1.046 174 I HN -0.132 nan 8.210 nan 0.000 0.405 175 V N 0.448 120.289 119.914 -0.121 0.000 2.515 175 V HA -0.267 3.825 4.120 -0.045 0.000 0.250 175 V C 2.568 178.652 176.094 -0.017 0.000 1.058 175 V CA 1.633 63.857 62.300 -0.128 0.000 1.064 175 V CB -1.028 30.729 31.823 -0.110 0.000 0.675 175 V HN 0.500 nan 8.190 nan 0.000 0.461 176 H N -0.416 118.622 119.070 -0.052 0.000 2.389 176 H HA -0.089 4.438 4.556 -0.049 0.000 0.299 176 H C 2.225 177.588 175.328 0.058 0.000 1.081 176 H CA 1.816 57.868 56.048 0.007 0.000 1.345 176 H CB 0.381 30.159 29.762 0.027 0.000 1.393 176 H HN 0.300 nan 8.280 nan 0.000 0.520 177 V N 1.238 121.169 119.914 0.029 0.000 2.548 177 V HA -0.215 3.877 4.120 -0.045 0.000 0.249 177 V C 2.807 178.943 176.094 0.070 0.000 1.055 177 V CA 1.019 63.342 62.300 0.038 0.000 1.065 177 V CB -0.403 31.415 31.823 -0.009 0.000 0.681 177 V HN 0.335 nan 8.190 nan 0.000 0.462 178 L N -0.755 120.482 121.223 0.023 0.000 2.056 178 L HA -0.123 4.189 4.340 -0.045 0.000 0.207 178 L C 2.446 179.411 176.870 0.159 0.000 1.078 178 L CA 1.115 56.035 54.840 0.134 0.000 0.749 178 L CB -0.545 41.452 42.059 -0.104 0.000 0.901 178 L HN 0.181 nan 8.230 nan 0.000 0.433 179 V N 0.032 119.958 119.914 0.020 0.000 2.323 179 V HA -0.257 3.836 4.120 -0.045 0.000 0.244 179 V C 2.432 178.483 176.094 -0.072 0.000 1.041 179 V CA 1.755 64.049 62.300 -0.010 0.000 1.025 179 V CB -0.400 31.411 31.823 -0.019 0.000 0.656 179 V HN 0.425 nan 8.190 nan 0.000 0.451 180 K N -0.268 120.039 120.400 -0.155 0.000 2.365 180 K HA -0.116 4.177 4.320 -0.045 0.000 0.199 180 K C 1.572 178.081 176.600 -0.153 0.000 1.045 180 K CA 0.960 57.123 56.287 -0.207 0.000 0.962 180 K CB 0.114 32.381 32.500 -0.387 0.000 0.759 180 K HN 0.354 nan 8.250 nan 0.000 0.469 181 E N -0.673 119.471 120.200 -0.093 0.000 2.474 181 E HA 0.063 4.386 4.350 -0.045 0.000 0.195 181 E C 0.900 177.223 176.600 -0.462 0.000 1.039 181 E CA 0.615 56.915 56.400 -0.167 0.000 0.881 181 E CB 1.140 30.872 29.700 0.053 0.000 0.970 181 E HN 0.569 nan 8.360 nan 0.000 0.486 182 G N 0.790 109.385 108.800 -0.343 0.000 2.279 182 G HA2 -0.329 3.604 3.960 -0.045 0.000 0.223 182 G HA3 -0.329 3.604 3.960 -0.045 0.000 0.223 182 G C 0.940 175.646 174.900 -0.323 0.000 1.015 182 G CA 0.198 45.078 45.100 -0.366 0.000 0.621 182 G HN 0.251 nan 8.290 nan 0.000 0.506 183 F N 1.692 121.656 119.950 0.023 0.000 2.069 183 F HA 0.320 4.819 4.527 -0.047 0.000 0.298 183 F C 2.220 178.085 175.800 0.108 0.000 1.113 183 F CA 2.270 60.316 58.000 0.076 0.000 1.214 183 F CB -0.955 38.104 39.000 0.097 0.000 0.978 183 F HN 1.360 nan 8.300 nan 0.000 0.474 184 G N -0.310 108.636 108.800 0.244 0.000 2.787 184 G HA2 -0.029 3.904 3.960 -0.045 0.000 0.685 184 G HA3 -0.029 3.904 3.960 -0.045 0.000 0.685 184 G C -1.290 173.756 174.900 0.244 0.000 1.437 184 G CA -0.633 44.569 45.100 0.170 0.000 0.872 184 G HN 0.296 nan 8.290 nan 0.000 0.566 185 V N 2.103 122.115 119.914 0.163 0.000 2.409 185 V HA 0.424 4.517 4.120 -0.045 0.000 0.290 185 V C 1.123 177.311 176.094 0.156 0.000 1.017 185 V CA 0.379 62.799 62.300 0.199 0.000 0.841 185 V CB 1.191 33.041 31.823 0.045 0.000 1.003 185 V HN 1.023 nan 8.190 nan 0.000 0.426 186 Q N 3.187 123.099 119.800 0.186 0.000 2.013 186 Q HA 0.059 4.372 4.340 -0.045 0.000 0.195 186 Q C 0.664 176.726 176.000 0.103 0.000 0.974 186 Q CA 1.561 57.436 55.803 0.120 0.000 0.826 186 Q CB 0.537 29.338 28.738 0.106 0.000 0.895 186 Q HN 0.877 nan 8.270 nan 0.000 0.448 187 T N -2.633 111.994 114.554 0.123 0.000 2.900 187 T HA 0.773 5.095 4.350 -0.045 0.000 0.303 187 T C -0.499 174.275 174.700 0.125 0.000 1.142 187 T CA -0.465 61.693 62.100 0.096 0.000 1.007 187 T CB 1.981 70.895 68.868 0.078 0.000 1.156 187 T HN 0.291 nan 8.240 nan 0.000 0.490 188 G N 0.973 109.826 108.800 0.087 0.000 2.755 188 G HA2 0.587 4.519 3.960 -0.045 0.000 0.297 188 G HA3 0.587 4.519 3.960 -0.045 0.000 0.297 188 G C -1.903 173.021 174.900 0.040 0.000 1.441 188 G CA -0.889 44.265 45.100 0.090 0.000 0.964 188 G HN 0.867 nan 8.290 nan 0.000 0.540 189 L N 1.905 123.146 121.223 0.030 0.000 2.356 189 L HA 0.688 5.001 4.340 -0.045 0.000 0.277 189 L C 0.154 177.034 176.870 0.017 0.000 0.996 189 L CA -0.927 53.926 54.840 0.022 0.000 0.822 189 L CB 2.160 44.240 42.059 0.034 0.000 1.256 189 L HN 0.810 nan 8.230 nan 0.000 0.413 190 M N 1.463 121.067 119.600 0.008 0.000 2.644 190 M HA 0.811 5.264 4.480 -0.045 0.000 0.316 190 M C -0.875 175.440 176.300 0.025 0.000 1.200 190 M CA -0.032 55.271 55.300 0.006 0.000 0.944 190 M CB 2.319 34.907 32.600 -0.020 0.000 1.691 190 M HN 0.298 nan 8.290 nan 0.000 0.471 191 T N 0.595 115.174 114.554 0.041 0.000 2.952 191 T HA 0.517 4.840 4.350 -0.045 0.000 0.305 191 T C -1.351 173.400 174.700 0.085 0.000 1.064 191 T CA -0.653 61.499 62.100 0.087 0.000 1.008 191 T CB 1.816 70.780 68.868 0.160 0.000 1.078 191 T HN 0.821 nan 8.240 nan 0.000 0.459 192 T N 2.913 117.539 114.554 0.120 0.000 2.833 192 T HA 0.520 4.842 4.350 -0.045 0.000 0.297 192 T C -0.496 174.314 174.700 0.183 0.000 1.015 192 T CA -0.604 61.582 62.100 0.144 0.000 0.963 192 T CB -0.252 68.746 68.868 0.216 0.000 0.955 192 T HN 0.346 nan 8.240 nan 0.000 0.449 193 I N 6.831 127.460 120.570 0.097 0.000 2.372 193 I HA 0.236 4.378 4.170 -0.045 0.000 0.298 193 I C 0.801 176.957 176.117 0.064 0.000 1.137 193 I CA -0.106 61.251 61.300 0.095 0.000 1.314 193 I CB -0.302 37.680 38.000 -0.030 0.000 1.444 193 I HN 0.559 nan 8.210 nan 0.000 0.541 194 H N 4.947 124.043 119.070 0.043 0.000 2.463 194 H HA 0.474 5.004 4.556 -0.043 0.000 0.332 194 H C -0.153 175.165 175.328 -0.017 0.000 1.127 194 H CA -0.488 55.557 56.048 -0.004 0.000 1.238 194 H CB 1.620 31.401 29.762 0.032 0.000 1.478 194 H HN 0.571 nan 8.280 nan 0.000 0.499 195 S N 3.806 119.488 115.700 -0.031 0.000 2.601 195 S HA 0.163 4.606 4.470 -0.045 0.000 0.271 195 S C -0.180 174.479 174.600 0.100 0.000 1.305 195 S CA -0.846 57.311 58.200 -0.073 0.000 1.022 195 S CB 0.410 63.442 63.200 -0.280 0.000 0.940 195 S HN 0.522 nan 8.310 nan 0.000 0.525 196 Y N 0.278 120.657 120.300 0.132 0.000 2.652 196 Y HA 0.464 4.988 4.550 -0.042 0.000 0.344 196 Y C 0.665 176.630 175.900 0.108 0.000 1.254 196 Y CA -0.504 57.661 58.100 0.109 0.000 1.480 196 Y CB -0.616 37.886 38.460 0.069 0.000 1.345 196 Y HN 0.885 nan 8.280 nan 0.000 0.617 197 T N -1.854 112.899 114.554 0.333 0.000 2.807 197 T HA 0.694 5.017 4.350 -0.045 0.000 0.277 197 T C 1.021 175.831 174.700 0.184 0.000 1.006 197 T CA -0.623 61.612 62.100 0.225 0.000 1.006 197 T CB 1.246 70.189 68.868 0.124 0.000 1.274 197 T HN 0.930 nan 8.240 nan 0.000 0.569 198 A N 0.613 123.507 122.820 0.124 0.000 1.972 198 A HA 0.005 4.298 4.320 -0.045 0.000 0.219 198 A C 2.314 179.930 177.584 0.054 0.000 1.169 198 A CA 2.169 54.257 52.037 0.086 0.000 0.635 198 A CB -1.771 17.269 19.000 0.067 0.000 0.810 198 A HN 1.117 nan 8.150 nan 0.000 0.446 199 T N -2.202 112.379 114.554 0.045 0.000 3.113 199 T HA 0.039 4.362 4.350 -0.045 0.000 0.263 199 T C 0.872 175.586 174.700 0.023 0.000 1.143 199 T CA 0.609 62.725 62.100 0.026 0.000 1.090 199 T CB -0.206 68.670 68.868 0.013 0.000 0.922 199 T HN 0.587 nan 8.240 nan 0.000 0.521 200 Q N 0.531 120.351 119.800 0.032 0.000 2.199 200 Q HA 0.559 4.871 4.340 -0.045 0.000 0.232 200 Q C -0.841 175.144 176.000 -0.024 0.000 0.969 200 Q CA -0.751 55.060 55.803 0.012 0.000 0.925 200 Q CB 0.872 29.630 28.738 0.034 0.000 1.198 200 Q HN 0.144 nan 8.270 nan 0.000 0.494 201 K N -0.395 119.980 120.400 -0.042 0.000 2.259 201 K HA 0.188 4.480 4.320 -0.045 0.000 0.252 201 K C 0.685 177.228 176.600 -0.094 0.000 0.936 201 K CA -0.287 55.967 56.287 -0.056 0.000 0.810 201 K CB 1.516 33.995 32.500 -0.034 0.000 1.143 201 K HN 0.701 nan 8.250 nan 0.000 0.427 202 T N -1.758 112.739 114.554 -0.095 0.000 2.684 202 T HA -0.099 4.224 4.350 -0.045 0.000 0.267 202 T C 0.958 175.611 174.700 -0.078 0.000 1.036 202 T CA 1.287 63.322 62.100 -0.109 0.000 1.148 202 T CB -0.476 68.347 68.868 -0.075 0.000 0.863 202 T HN 0.358 nan 8.240 nan 0.000 0.436 203 V N -1.751 118.132 119.914 -0.053 0.000 3.074 203 V HA 0.534 4.627 4.120 -0.045 0.000 0.314 203 V C -1.102 174.972 176.094 -0.033 0.000 1.117 203 V CA -1.615 60.663 62.300 -0.038 0.000 1.014 203 V CB 1.685 33.490 31.823 -0.030 0.000 1.057 203 V HN 0.088 nan 8.190 nan 0.000 0.438 204 D N 2.151 122.535 120.400 -0.027 0.000 2.570 204 D HA 0.404 5.017 4.640 -0.045 0.000 0.243 204 D C 0.377 176.656 176.300 -0.036 0.000 1.171 204 D CA 1.679 55.662 54.000 -0.028 0.000 0.879 204 D CB 0.826 41.610 40.800 -0.027 0.000 1.143 204 D HN 1.115 nan 8.370 nan 0.000 0.511 205 G N 0.464 109.241 108.800 -0.038 0.000 2.798 205 G HA2 0.465 4.397 3.960 -0.045 0.000 0.286 205 G HA3 0.465 4.397 3.960 -0.045 0.000 0.286 205 G C -0.775 174.091 174.900 -0.056 0.000 1.389 205 G CA -0.621 44.453 45.100 -0.044 0.000 0.894 205 G HN 0.298 nan 8.290 nan 0.000 0.488 206 V N 0.791 120.670 119.914 -0.059 0.000 2.521 206 V HA 0.483 4.575 4.120 -0.045 0.000 0.286 206 V C 0.550 176.619 176.094 -0.042 0.000 1.034 206 V CA 0.276 62.532 62.300 -0.074 0.000 1.045 206 V CB 1.045 32.828 31.823 -0.068 0.000 0.974 206 V HN 0.713 nan 8.190 nan 0.000 0.480 207 S N 3.531 119.207 115.700 -0.041 0.000 2.356 207 S HA 0.210 4.652 4.470 -0.045 0.000 0.171 207 S C 0.534 175.195 174.600 0.101 0.000 1.399 207 S CA -0.121 58.096 58.200 0.029 0.000 1.225 207 S CB 1.131 64.361 63.200 0.050 0.000 1.271 207 S HN 0.764 nan 8.310 nan 0.000 0.427 208 V N 1.973 121.945 119.914 0.097 0.000 2.626 208 V HA 0.116 4.208 4.120 -0.045 0.000 0.252 208 V C 1.802 178.069 176.094 0.288 0.000 1.067 208 V CA 1.062 63.487 62.300 0.209 0.000 1.081 208 V CB -0.514 31.385 31.823 0.126 0.000 0.686 208 V HN 0.541 nan 8.190 nan 0.000 0.468 209 K N 0.355 120.856 120.400 0.168 0.000 2.404 209 K HA 0.235 4.528 4.320 -0.045 0.000 0.194 209 K C 0.057 176.709 176.600 0.088 0.000 1.023 209 K CA 0.514 56.862 56.287 0.102 0.000 1.094 209 K CB 0.125 32.656 32.500 0.052 0.000 0.841 209 K HN 0.637 nan 8.250 nan 0.000 0.523 210 D N -0.913 119.588 120.400 0.168 0.000 2.362 210 D HA 0.051 4.664 4.640 -0.045 0.000 0.232 210 D C 0.155 176.616 176.300 0.269 0.000 1.329 210 D CA -0.351 53.730 54.000 0.134 0.000 0.944 210 D CB -0.025 40.813 40.800 0.064 0.000 1.471 210 D HN -0.238 nan 8.370 nan 0.000 0.533 211 W N 2.539 123.831 121.300 -0.013 0.000 2.333 211 W HA -0.028 4.605 4.660 -0.046 0.000 0.316 211 W C 2.077 178.592 176.519 -0.007 0.000 1.215 211 W CA 0.664 58.003 57.345 -0.009 0.000 1.278 211 W CB -0.589 28.867 29.460 -0.007 0.000 1.154 211 W HN 0.403 nan 8.180 nan 0.000 0.486 212 R N -0.582 120.054 120.500 0.227 0.000 2.152 212 R HA -0.064 4.249 4.340 -0.045 0.000 0.232 212 R C 2.309 178.664 176.300 0.092 0.000 1.117 212 R CA 1.275 57.453 56.100 0.130 0.000 0.981 212 R CB -1.100 29.249 30.300 0.082 0.000 0.870 212 R HN 0.235 nan 8.270 nan 0.000 0.451 213 G N -0.033 108.819 108.800 0.088 0.000 2.679 213 G HA2 -0.101 3.832 3.960 -0.045 0.000 0.212 213 G HA3 -0.101 3.832 3.960 -0.045 0.000 0.212 213 G C 1.189 176.118 174.900 0.048 0.000 1.137 213 G CA 0.511 45.646 45.100 0.059 0.000 0.787 213 G HN 0.428 nan 8.290 nan 0.000 0.534 214 G N 0.014 108.847 108.800 0.055 0.000 2.838 214 G HA2 0.089 4.022 3.960 -0.045 0.000 0.210 214 G HA3 0.089 4.022 3.960 -0.045 0.000 0.210 214 G C 0.922 175.826 174.900 0.006 0.000 1.153 214 G CA -0.485 44.626 45.100 0.020 0.000 0.778 214 G HN 0.158 nan 8.290 nan 0.000 0.539 215 R N 0.738 121.252 120.500 0.023 0.000 2.641 215 R HA 0.433 4.746 4.340 -0.045 0.000 0.269 215 R C 0.469 176.770 176.300 0.003 0.000 1.074 215 R CA -0.397 55.712 56.100 0.015 0.000 1.133 215 R CB 0.106 30.427 30.300 0.036 0.000 1.029 215 R HN 0.079 nan 8.270 nan 0.000 0.488 216 A N 1.524 124.340 122.820 -0.008 0.000 2.573 216 A HA 0.171 4.464 4.320 -0.045 0.000 0.250 216 A C 1.363 178.931 177.584 -0.026 0.000 1.049 216 A CA 0.765 52.786 52.037 -0.027 0.000 0.767 216 A CB -0.091 18.896 19.000 -0.021 0.000 0.965 216 A HN 0.843 nan 8.150 nan 0.000 0.514 217 A N 3.357 126.128 122.820 -0.082 0.000 1.872 217 A HA 0.229 4.522 4.320 -0.045 0.000 0.214 217 A C 2.121 179.683 177.584 -0.036 0.000 1.187 217 A CA 1.713 53.697 52.037 -0.090 0.000 0.614 217 A CB -0.630 18.206 19.000 -0.274 0.000 0.826 217 A HN 1.802 nan 8.150 nan 0.000 0.442 218 A N -0.349 122.399 122.820 -0.122 0.000 2.259 218 A HA 0.356 4.649 4.320 -0.045 0.000 0.208 218 A C 1.353 178.978 177.584 0.069 0.000 1.201 218 A CA 1.127 53.188 52.037 0.041 0.000 0.824 218 A CB -0.608 18.392 19.000 0.001 0.000 0.838 218 A HN 1.179 nan 8.150 nan 0.000 0.485 219 V N -4.801 115.140 119.914 0.046 0.000 3.382 219 V HA 0.379 4.472 4.120 -0.045 0.000 0.296 219 V C -0.350 175.776 176.094 0.053 0.000 1.529 219 V CA -0.578 61.749 62.300 0.045 0.000 1.048 219 V CB -0.583 31.254 31.823 0.024 0.000 0.878 219 V HN 0.289 nan 8.190 nan 0.000 0.442 220 N N 0.501 119.243 118.700 0.069 0.000 2.405 220 N HA 0.645 5.357 4.740 -0.045 0.000 0.285 220 N C -1.287 174.286 175.510 0.106 0.000 1.262 220 N CA -0.504 52.592 53.050 0.077 0.000 0.773 220 N CB 2.718 41.246 38.487 0.070 0.000 1.490 220 N HN 0.141 nan 8.380 nan 0.000 0.486 221 I N 1.926 122.564 120.570 0.113 0.000 2.337 221 I HA 0.315 4.458 4.170 -0.045 0.000 0.285 221 I C -0.543 175.689 176.117 0.190 0.000 1.041 221 I CA -0.538 60.856 61.300 0.156 0.000 1.199 221 I CB 0.513 38.590 38.000 0.129 0.000 1.370 221 I HN 0.246 nan 8.210 nan 0.000 0.470 222 I N 9.132 129.809 120.570 0.177 0.000 2.304 222 I HA 0.335 4.478 4.170 -0.045 0.000 0.291 222 I C -2.151 174.021 176.117 0.092 0.000 1.018 222 I CA -1.843 59.534 61.300 0.128 0.000 1.260 222 I CB 0.737 38.791 38.000 0.091 0.000 1.390 222 I HN 0.254 nan 8.210 nan 0.000 0.475 223 P HA 0.346 nan 4.420 nan 0.000 0.274 223 P C -0.937 176.251 177.300 -0.186 0.000 1.256 223 P CA -0.596 62.363 63.100 -0.235 0.000 0.795 223 P CB 0.922 32.502 31.700 -0.200 0.000 1.038 224 S N -0.667 114.873 115.700 -0.266 0.000 2.583 224 S HA 0.361 4.804 4.470 -0.045 0.000 0.294 224 S C -1.015 173.484 174.600 -0.168 0.000 1.121 224 S CA -0.685 57.416 58.200 -0.164 0.000 0.910 224 S CB -0.085 63.044 63.200 -0.118 0.000 1.102 224 S HN 0.499 nan 8.310 nan 0.000 0.451 225 T N 2.077 116.556 114.554 -0.125 0.000 2.901 225 T HA 0.551 4.874 4.350 -0.045 0.000 0.301 225 T C 0.347 174.993 174.700 -0.091 0.000 1.012 225 T CA -0.206 61.831 62.100 -0.105 0.000 1.135 225 T CB 1.149 69.966 68.868 -0.084 0.000 0.936 225 T HN 0.770 nan 8.240 nan 0.000 0.539 226 T N 0.386 114.892 114.554 -0.079 0.000 2.916 226 T HA 0.666 4.988 4.350 -0.045 0.000 0.292 226 T C 1.135 175.806 174.700 -0.049 0.000 1.064 226 T CA -0.101 61.960 62.100 -0.066 0.000 1.011 226 T CB 1.426 70.257 68.868 -0.062 0.000 1.152 226 T HN 0.752 nan 8.240 nan 0.000 0.510 227 G N 0.655 109.430 108.800 -0.042 0.000 2.720 227 G HA2 0.366 4.299 3.960 -0.045 0.000 0.204 227 G HA3 0.366 4.299 3.960 -0.045 0.000 0.204 227 G C 1.739 176.623 174.900 -0.028 0.000 1.113 227 G CA 0.899 45.980 45.100 -0.031 0.000 0.805 227 G HN 1.043 nan 8.290 nan 0.000 0.536 228 A N 1.788 124.590 122.820 -0.030 0.000 1.920 228 A HA -0.206 4.087 4.320 -0.045 0.000 0.229 228 A C 2.776 180.340 177.584 -0.032 0.000 1.516 228 A CA 3.517 55.536 52.037 -0.029 0.000 0.714 228 A CB -1.306 17.677 19.000 -0.029 0.000 0.845 228 A HN 1.200 nan 8.150 nan 0.000 0.493 229 A N -0.606 122.195 122.820 -0.033 0.000 1.849 229 A HA -0.275 4.018 4.320 -0.045 0.000 0.217 229 A C 2.143 179.712 177.584 -0.026 0.000 1.202 229 A CA 2.876 54.893 52.037 -0.033 0.000 0.629 229 A CB -0.682 18.301 19.000 -0.028 0.000 0.834 229 A HN 0.705 nan 8.150 nan 0.000 0.447 230 K N -0.268 120.120 120.400 -0.020 0.000 2.152 230 K HA -0.056 4.237 4.320 -0.045 0.000 0.206 230 K C 1.794 178.388 176.600 -0.011 0.000 1.048 230 K CA 1.397 57.676 56.287 -0.013 0.000 0.933 230 K CB -0.365 32.127 32.500 -0.012 0.000 0.721 230 K HN 0.376 nan 8.250 nan 0.000 0.447 231 A N 0.355 123.167 122.820 -0.013 0.000 2.216 231 A HA -0.012 4.281 4.320 -0.045 0.000 0.214 231 A C 1.894 179.472 177.584 -0.011 0.000 1.160 231 A CA 0.979 53.011 52.037 -0.009 0.000 0.725 231 A CB -0.233 18.762 19.000 -0.009 0.000 0.784 231 A HN 0.181 nan 8.150 nan 0.000 0.472 232 V N -0.588 119.315 119.914 -0.017 0.000 2.871 232 V HA -0.085 4.008 4.120 -0.045 0.000 0.256 232 V C 2.550 178.639 176.094 -0.009 0.000 1.082 232 V CA 1.462 63.750 62.300 -0.019 0.000 1.105 232 V CB -0.738 31.067 31.823 -0.030 0.000 0.713 232 V HN 0.602 nan 8.190 nan 0.000 0.473 233 G N -0.765 108.032 108.800 -0.004 0.000 2.625 233 G HA2 -0.147 3.785 3.960 -0.045 0.000 0.214 233 G HA3 -0.147 3.785 3.960 -0.045 0.000 0.214 233 G C 1.431 176.335 174.900 0.006 0.000 1.132 233 G CA 0.393 45.495 45.100 0.003 0.000 0.782 233 G HN 0.454 nan 8.290 nan 0.000 0.538 234 M N -0.370 119.232 119.600 0.003 0.000 2.466 234 M HA 0.104 4.557 4.480 -0.045 0.000 0.265 234 M C 2.271 178.572 176.300 0.002 0.000 1.122 234 M CA 0.511 55.815 55.300 0.006 0.000 1.157 234 M CB 0.493 33.097 32.600 0.007 0.000 1.352 234 M HN 0.073 nan 8.290 nan 0.000 0.464 235 V N -0.113 119.797 119.914 -0.006 0.000 2.725 235 V HA 0.051 4.144 4.120 -0.045 0.000 0.247 235 V C 1.117 177.209 176.094 -0.004 0.000 1.058 235 V CA 0.972 63.262 62.300 -0.017 0.000 1.080 235 V CB 0.032 31.834 31.823 -0.035 0.000 0.713 235 V HN 0.348 nan 8.190 nan 0.000 0.465 236 I N 0.459 121.035 120.570 0.011 0.000 2.862 236 I HA 0.237 4.380 4.170 -0.045 0.000 0.285 236 I C -1.929 174.203 176.117 0.025 0.000 1.339 236 I CA -1.455 59.866 61.300 0.035 0.000 1.002 236 I CB 1.746 39.778 38.000 0.054 0.000 1.618 236 I HN 0.084 nan 8.210 nan 0.000 0.593 237 P HA -0.293 nan 4.420 nan 0.000 0.219 237 P C 1.788 179.099 177.300 0.020 0.000 1.153 237 P CA 1.826 64.938 63.100 0.020 0.000 0.865 237 P CB 0.117 31.830 31.700 0.021 0.000 0.788 238 S N -1.517 114.197 115.700 0.023 0.000 2.440 238 S HA -0.171 4.272 4.470 -0.045 0.000 0.240 238 S C 1.646 176.259 174.600 0.021 0.000 1.014 238 S CA 1.842 60.054 58.200 0.021 0.000 0.980 238 S CB -1.919 61.294 63.200 0.022 0.000 0.775 238 S HN 0.352 nan 8.310 nan 0.000 0.499 239 T N -1.581 112.984 114.554 0.018 0.000 3.206 239 T HA 0.263 4.585 4.350 -0.045 0.000 0.253 239 T C 0.260 174.967 174.700 0.013 0.000 1.042 239 T CA -0.434 61.675 62.100 0.015 0.000 0.931 239 T CB -0.337 68.534 68.868 0.005 0.000 1.029 239 T HN 0.359 nan 8.240 nan 0.000 0.564 240 Q N 1.565 121.374 119.800 0.014 0.000 2.239 240 Q HA 0.403 4.716 4.340 -0.045 0.000 0.286 240 Q C 1.393 177.401 176.000 0.013 0.000 1.102 240 Q CA 1.431 57.242 55.803 0.012 0.000 0.936 240 Q CB -0.599 28.148 28.738 0.014 0.000 1.127 240 Q HN 0.633 nan 8.270 nan 0.000 0.380 241 G N 3.972 112.779 108.800 0.011 0.000 2.148 241 G HA2 -0.327 3.606 3.960 -0.045 0.000 0.254 241 G HA3 -0.327 3.606 3.960 -0.045 0.000 0.254 241 G C 0.546 175.455 174.900 0.016 0.000 0.981 241 G CA 0.568 45.675 45.100 0.012 0.000 0.670 241 G HN 0.647 nan 8.290 nan 0.000 0.528 242 K N -1.004 119.407 120.400 0.017 0.000 2.367 242 K HA 0.452 4.745 4.320 -0.045 0.000 0.195 242 K C 0.886 177.500 176.600 0.024 0.000 1.060 242 K CA 0.319 56.622 56.287 0.026 0.000 1.022 242 K CB 0.484 33.003 32.500 0.031 0.000 0.894 242 K HN 0.434 nan 8.250 nan 0.000 0.540 243 L N -0.897 120.333 121.223 0.011 0.000 2.303 243 L HA 0.570 4.883 4.340 -0.045 0.000 0.256 243 L C -0.224 176.645 176.870 -0.001 0.000 1.034 243 L CA -0.895 53.947 54.840 0.004 0.000 0.832 243 L CB 2.265 44.315 42.059 -0.013 0.000 1.403 243 L HN -0.208 nan 8.230 nan 0.000 0.419 244 T N -0.944 113.607 114.554 -0.004 0.000 2.669 244 T HA 0.652 4.975 4.350 -0.045 0.000 0.305 244 T C -1.400 173.295 174.700 -0.010 0.000 1.838 244 T CA 0.184 62.279 62.100 -0.009 0.000 0.978 244 T CB 1.653 70.517 68.868 -0.007 0.000 1.851 244 T HN 1.174 nan 8.240 nan 0.000 0.503 245 G N 0.716 109.505 108.800 -0.018 0.000 2.342 245 G HA2 0.591 4.523 3.960 -0.045 0.000 0.297 245 G HA3 0.591 4.523 3.960 -0.045 0.000 0.297 245 G C -1.206 173.669 174.900 -0.042 0.000 1.313 245 G CA -0.036 45.053 45.100 -0.018 0.000 0.830 245 G HN 1.072 nan 8.290 nan 0.000 0.506 246 M N -1.436 118.131 119.600 -0.055 0.000 2.812 246 M HA 0.918 5.371 4.480 -0.045 0.000 0.285 246 M C -0.726 175.500 176.300 -0.123 0.000 1.216 246 M CA -0.921 54.305 55.300 -0.123 0.000 0.749 246 M CB 1.869 34.344 32.600 -0.209 0.000 1.756 246 M HN 1.063 nan 8.290 nan 0.000 0.439 247 S N -0.448 115.116 115.700 -0.226 0.000 2.540 247 S HA 0.767 5.210 4.470 -0.045 0.000 0.275 247 S C -2.140 172.282 174.600 -0.296 0.000 1.123 247 S CA -0.559 57.555 58.200 -0.144 0.000 0.907 247 S CB 1.393 64.543 63.200 -0.084 0.000 1.081 247 S HN 0.546 nan 8.310 nan 0.000 0.476 248 F N 3.646 123.623 119.950 0.045 0.000 2.430 248 F HA 0.508 5.007 4.527 -0.047 0.000 0.362 248 F C 0.571 176.414 175.800 0.071 0.000 1.103 248 F CA -0.771 57.257 58.000 0.046 0.000 1.045 248 F CB 1.287 40.307 39.000 0.034 0.000 1.276 248 F HN 0.343 nan 8.300 nan 0.000 0.444 249 R N 3.285 123.910 120.500 0.207 0.000 2.288 249 R HA 0.357 4.670 4.340 -0.045 0.000 0.330 249 R C -0.282 176.141 176.300 0.205 0.000 1.069 249 R CA -0.242 55.974 56.100 0.194 0.000 0.941 249 R CB 0.530 30.919 30.300 0.147 0.000 0.998 249 R HN 0.492 nan 8.270 nan 0.000 0.452 250 V N 1.257 121.278 119.914 0.178 0.000 3.093 250 V HA 0.590 4.682 4.120 -0.045 0.000 0.320 250 V C -2.259 173.931 176.094 0.160 0.000 1.093 250 V CA -2.840 59.547 62.300 0.145 0.000 1.016 250 V CB 1.843 33.720 31.823 0.090 0.000 1.096 250 V HN 0.425 nan 8.190 nan 0.000 0.452 251 P HA 0.268 nan 4.420 nan 0.000 0.249 251 P C -0.539 176.811 177.300 0.084 0.000 1.737 251 P CA 0.466 63.707 63.100 0.234 0.000 1.128 251 P CB -0.532 31.280 31.700 0.186 0.000 1.942 252 T N -1.115 113.320 114.554 -0.198 0.000 2.956 252 T HA 0.409 4.732 4.350 -0.045 0.000 0.312 252 T C -2.528 171.628 174.700 -0.907 0.000 1.151 252 T CA -2.120 59.779 62.100 -0.336 0.000 1.024 252 T CB 2.420 71.179 68.868 -0.181 0.000 1.140 252 T HN -0.145 nan 8.240 nan 0.000 0.473 253 P HA 0.182 nan 4.420 nan 0.000 0.221 253 P C -0.151 176.950 177.300 -0.332 0.000 1.155 253 P CA 0.981 63.746 63.100 -0.558 0.000 0.812 253 P CB 0.190 31.808 31.700 -0.137 0.000 0.801 254 D N -1.984 118.260 120.400 -0.259 0.000 2.623 254 D HA 0.415 5.027 4.640 -0.045 0.000 0.241 254 D C -1.590 174.607 176.300 -0.172 0.000 1.241 254 D CA -0.479 53.416 54.000 -0.176 0.000 0.788 254 D CB 1.648 42.382 40.800 -0.112 0.000 1.413 254 D HN -0.229 nan 8.370 nan 0.000 0.429 255 V N 0.672 120.470 119.914 -0.194 0.000 3.231 255 V HA 0.084 4.177 4.120 -0.045 0.000 0.466 255 V C -0.568 175.326 176.094 -0.334 0.000 0.682 255 V CA -0.035 62.144 62.300 -0.201 0.000 2.006 255 V CB -0.903 30.904 31.823 -0.027 0.000 2.469 255 V HN 0.659 nan 8.190 nan 0.000 0.497 256 S N 2.059 117.392 115.700 -0.612 0.000 2.697 256 S HA 0.936 5.378 4.470 -0.045 0.000 0.289 256 S C -0.660 173.648 174.600 -0.486 0.000 1.149 256 S CA -0.256 57.543 58.200 -0.670 0.000 0.850 256 S CB 2.555 65.078 63.200 -1.128 0.000 1.151 256 S HN 1.779 nan 8.310 nan 0.000 0.491 257 V N 1.261 120.998 119.914 -0.295 0.000 2.808 257 V HA 0.668 4.761 4.120 -0.045 0.000 0.308 257 V C -1.411 174.621 176.094 -0.102 0.000 1.099 257 V CA -0.461 61.616 62.300 -0.372 0.000 0.920 257 V CB 1.892 32.948 31.823 -1.278 0.000 1.014 257 V HN 0.673 nan 8.190 nan 0.000 0.425 258 V N 5.039 124.918 119.914 -0.058 0.000 2.439 258 V HA 0.493 4.585 4.120 -0.045 0.000 0.282 258 V C -0.533 175.495 176.094 -0.110 0.000 1.039 258 V CA -0.204 62.062 62.300 -0.058 0.000 0.913 258 V CB 1.779 33.539 31.823 -0.104 0.000 0.983 258 V HN 0.981 nan 8.190 nan 0.000 0.460 259 D N 4.665 125.028 120.400 -0.063 0.000 2.438 259 D HA 0.340 4.953 4.640 -0.045 0.000 0.257 259 D C -0.815 175.481 176.300 -0.006 0.000 1.148 259 D CA -0.398 53.576 54.000 -0.043 0.000 0.902 259 D CB 1.166 41.944 40.800 -0.036 0.000 1.062 259 D HN 0.334 nan 8.370 nan 0.000 0.518 260 L N 2.828 124.048 121.223 -0.006 0.000 2.325 260 L HA 0.703 5.015 4.340 -0.045 0.000 0.279 260 L C -0.680 176.234 176.870 0.072 0.000 1.054 260 L CA 0.164 55.007 54.840 0.005 0.000 0.804 260 L CB 1.866 43.891 42.059 -0.057 0.000 1.200 260 L HN 0.239 nan 8.230 nan 0.000 0.436 261 T N 5.825 120.422 114.554 0.070 0.000 2.886 261 T HA 0.781 5.104 4.350 -0.045 0.000 0.292 261 T C -1.112 173.629 174.700 0.068 0.000 1.012 261 T CA -0.083 62.028 62.100 0.018 0.000 0.982 261 T CB 1.053 69.852 68.868 -0.116 0.000 1.018 261 T HN 0.585 nan 8.240 nan 0.000 0.451 262 F N -0.772 118.965 119.950 -0.355 0.000 2.817 262 F HA 0.743 5.243 4.527 -0.045 0.000 0.317 262 F C -1.027 174.603 175.800 -0.285 0.000 1.168 262 F CA -1.322 56.517 58.000 -0.268 0.000 0.911 262 F CB 0.632 39.571 39.000 -0.102 0.000 1.337 262 F HN 0.488 nan 8.300 nan 0.000 0.464 263 T N 0.520 114.886 114.554 -0.313 0.000 2.792 263 T HA 0.847 5.170 4.350 -0.045 0.000 0.280 263 T C -0.069 174.591 174.700 -0.067 0.000 0.990 263 T CA -0.147 61.766 62.100 -0.312 0.000 0.960 263 T CB 1.001 69.841 68.868 -0.047 0.000 0.939 263 T HN 1.275 nan 8.240 nan 0.000 0.439 264 A N 2.513 125.278 122.820 -0.092 0.000 2.366 264 A HA 0.662 4.954 4.320 -0.045 0.000 0.250 264 A C 1.560 179.262 177.584 0.197 0.000 1.099 264 A CA -0.165 52.030 52.037 0.264 0.000 0.794 264 A CB -0.419 18.791 19.000 0.350 0.000 1.056 264 A HN 1.474 nan 8.150 nan 0.000 0.499 265 A N 0.095 123.042 122.820 0.211 0.000 2.275 265 A HA 0.389 4.682 4.320 -0.045 0.000 0.212 265 A C 0.893 178.539 177.584 0.104 0.000 1.201 265 A CA 0.724 52.840 52.037 0.132 0.000 0.843 265 A CB -0.288 18.779 19.000 0.111 0.000 0.873 265 A HN 0.921 nan 8.150 nan 0.000 0.492 266 R N -1.522 119.057 120.500 0.131 0.000 2.781 266 R HA 0.451 4.764 4.340 -0.045 0.000 0.268 266 R C -2.058 174.326 176.300 0.140 0.000 1.047 266 R CA -0.915 55.248 56.100 0.103 0.000 0.925 266 R CB 0.354 30.698 30.300 0.073 0.000 1.246 266 R HN -0.066 nan 8.270 nan 0.000 0.456 267 D N 1.041 121.510 120.400 0.115 0.000 2.304 267 D HA 0.352 4.965 4.640 -0.045 0.000 0.250 267 D C -0.179 176.232 176.300 0.185 0.000 1.107 267 D CA 0.556 54.640 54.000 0.139 0.000 0.885 267 D CB 1.823 42.678 40.800 0.092 0.000 1.192 267 D HN 0.676 nan 8.370 nan 0.000 0.436 268 T N -1.813 112.892 114.554 0.252 0.000 2.606 268 T HA 0.656 4.979 4.350 -0.045 0.000 0.280 268 T C -0.486 174.344 174.700 0.217 0.000 1.074 268 T CA -0.730 61.513 62.100 0.238 0.000 1.140 268 T CB 1.073 70.118 68.868 0.296 0.000 1.631 268 T HN 0.365 nan 8.240 nan 0.000 0.464 269 S N -1.010 114.721 115.700 0.051 0.000 2.596 269 S HA 0.606 5.048 4.470 -0.045 0.000 0.270 269 S C 0.205 174.598 174.600 -0.346 0.000 1.155 269 S CA -0.699 57.502 58.200 0.002 0.000 0.827 269 S CB 1.424 64.648 63.200 0.041 0.000 1.130 269 S HN 0.758 nan 8.310 nan 0.000 0.467 270 I N 1.115 121.521 120.570 -0.273 0.000 3.001 270 I HA 0.057 4.199 4.170 -0.045 0.000 0.268 270 I C 1.989 177.988 176.117 -0.198 0.000 1.267 270 I CA 1.381 62.464 61.300 -0.361 0.000 1.472 270 I CB -0.622 37.320 38.000 -0.096 0.000 1.089 270 I HN 0.734 nan 8.210 nan 0.000 0.468 271 Q N 0.246 119.980 119.800 -0.109 0.000 2.062 271 Q HA -0.095 4.218 4.340 -0.045 0.000 0.196 271 Q C 2.104 178.065 176.000 -0.065 0.000 0.967 271 Q CA 1.557 57.328 55.803 -0.052 0.000 0.832 271 Q CB -0.246 28.488 28.738 -0.006 0.000 0.899 271 Q HN 0.486 nan 8.270 nan 0.000 0.442 272 E N 0.246 120.417 120.200 -0.049 0.000 2.049 272 E HA -0.224 4.099 4.350 -0.045 0.000 0.198 272 E C 1.920 178.475 176.600 -0.075 0.000 1.007 272 E CA 1.316 57.747 56.400 0.053 0.000 0.809 272 E CB -0.255 29.589 29.700 0.241 0.000 0.749 272 E HN 0.314 nan 8.360 nan 0.000 0.450 273 I N 1.028 121.320 120.570 -0.463 0.000 2.091 273 I HA -0.319 3.823 4.170 -0.045 0.000 0.239 273 I C 2.386 178.266 176.117 -0.396 0.000 1.061 273 I CA 1.674 62.502 61.300 -0.786 0.000 1.317 273 I CB -0.340 37.179 38.000 -0.802 0.000 1.031 273 I HN 0.117 nan 8.210 nan 0.000 0.401 274 D N 0.650 120.921 120.400 -0.215 0.000 2.133 274 D HA -0.230 4.383 4.640 -0.045 0.000 0.195 274 D C 2.097 178.363 176.300 -0.057 0.000 0.997 274 D CA 1.774 55.762 54.000 -0.020 0.000 0.840 274 D CB 0.028 40.872 40.800 0.073 0.000 0.947 274 D HN 0.363 nan 8.370 nan 0.000 0.452 275 A N 0.267 123.051 122.820 -0.060 0.000 1.898 275 A HA 0.090 4.383 4.320 -0.045 0.000 0.216 275 A C 2.376 179.932 177.584 -0.046 0.000 1.181 275 A CA 2.040 54.049 52.037 -0.045 0.000 0.620 275 A CB -1.082 17.918 19.000 0.001 0.000 0.819 275 A HN 0.329 nan 8.150 nan 0.000 0.442 276 A N -0.192 122.630 122.820 0.002 0.000 1.908 276 A HA -0.078 4.215 4.320 -0.045 0.000 0.218 276 A C 2.181 179.733 177.584 -0.053 0.000 1.181 276 A CA 1.586 53.666 52.037 0.073 0.000 0.627 276 A CB -0.629 18.572 19.000 0.335 0.000 0.818 276 A HN 0.473 nan 8.150 nan 0.000 0.445 277 L N -0.767 120.340 121.223 -0.194 0.000 2.056 277 L HA -0.196 4.117 4.340 -0.045 0.000 0.207 277 L C 2.586 179.318 176.870 -0.230 0.000 1.078 277 L CA 1.718 56.391 54.840 -0.279 0.000 0.749 277 L CB -0.400 41.292 42.059 -0.612 0.000 0.901 277 L HN 0.351 nan 8.230 nan 0.000 0.433 278 K N -0.351 119.872 120.400 -0.295 0.000 2.097 278 K HA -0.198 4.095 4.320 -0.045 0.000 0.206 278 K C 2.250 178.710 176.600 -0.234 0.000 1.049 278 K CA 1.127 57.103 56.287 -0.518 0.000 0.933 278 K CB -0.175 31.884 32.500 -0.735 0.000 0.717 278 K HN 0.179 nan 8.250 nan 0.000 0.442 279 R N 0.836 121.254 120.500 -0.137 0.000 2.073 279 R HA -0.117 4.196 4.340 -0.045 0.000 0.234 279 R C 2.303 178.557 176.300 -0.075 0.000 1.134 279 R CA 1.382 57.452 56.100 -0.050 0.000 0.952 279 R CB -0.207 30.097 30.300 0.006 0.000 0.850 279 R HN 0.204 nan 8.270 nan 0.000 0.433 280 A N 0.508 123.226 122.820 -0.171 0.000 1.858 280 A HA -0.204 4.089 4.320 -0.045 0.000 0.216 280 A C 2.151 179.511 177.584 -0.374 0.000 1.190 280 A CA 2.064 53.795 52.037 -0.509 0.000 0.617 280 A CB -0.923 17.712 19.000 -0.609 0.000 0.827 280 A HN 0.592 nan 8.150 nan 0.000 0.443 281 S N 0.191 115.786 115.700 -0.176 0.000 2.402 281 S HA -0.239 4.204 4.470 -0.045 0.000 0.233 281 S C 1.731 176.336 174.600 0.008 0.000 1.030 281 S CA 1.769 59.951 58.200 -0.029 0.000 1.003 281 S CB -0.428 62.870 63.200 0.164 0.000 0.813 281 S HN 0.646 nan 8.310 nan 0.000 0.477 282 K N 0.876 121.282 120.400 0.011 0.000 2.243 282 K HA 0.051 4.344 4.320 -0.045 0.000 0.201 282 K C 2.083 178.696 176.600 0.022 0.000 1.051 282 K CA 1.310 57.622 56.287 0.043 0.000 0.970 282 K CB -0.072 32.467 32.500 0.064 0.000 0.755 282 K HN 0.754 nan 8.250 nan 0.000 0.465 283 T N -1.113 113.433 114.554 -0.013 0.000 2.947 283 T HA -0.059 4.264 4.350 -0.045 0.000 0.180 283 T C 1.758 176.501 174.700 0.071 0.000 0.750 283 T CA -0.044 62.092 62.100 0.059 0.000 1.687 283 T CB -0.933 68.037 68.868 0.170 0.000 2.488 283 T HN 0.200 nan 8.240 nan 0.000 0.417 284 Y N 0.711 121.042 120.300 0.052 0.000 2.574 284 Y HA 0.377 4.909 4.550 -0.030 0.000 0.294 284 Y C 1.863 177.812 175.900 0.082 0.000 1.142 284 Y CA 0.094 58.236 58.100 0.070 0.000 1.314 284 Y CB -0.797 37.707 38.460 0.074 0.000 0.991 284 Y HN 0.052 nan 8.280 nan 0.000 0.555 285 M N 0.661 120.091 119.600 -0.283 0.000 2.371 285 M HA 0.162 4.614 4.480 -0.045 0.000 0.246 285 M C 0.417 176.679 176.300 -0.063 0.000 1.103 285 M CA -0.423 54.779 55.300 -0.164 0.000 1.010 285 M CB -0.461 31.982 32.600 -0.262 0.000 1.457 285 M HN 0.146 nan 8.290 nan 0.000 0.486 286 K N 0.953 121.331 120.400 -0.037 0.000 2.548 286 K HA 0.073 4.365 4.320 -0.045 0.000 0.277 286 K C 1.296 177.892 176.600 -0.006 0.000 1.001 286 K CA 1.547 57.833 56.287 -0.003 0.000 1.102 286 K CB 0.102 32.612 32.500 0.016 0.000 0.848 286 K HN 0.496 nan 8.250 nan 0.000 0.487 287 G N 3.549 112.346 108.800 -0.005 0.000 2.363 287 G HA2 -0.283 3.650 3.960 -0.045 0.000 0.238 287 G HA3 -0.283 3.650 3.960 -0.045 0.000 0.238 287 G C 0.666 175.550 174.900 -0.027 0.000 1.062 287 G CA 0.304 45.392 45.100 -0.021 0.000 0.629 287 G HN 0.500 nan 8.290 nan 0.000 0.514 288 I N 0.009 120.562 120.570 -0.028 0.000 2.726 288 I HA 0.394 4.537 4.170 -0.045 0.000 0.243 288 I C 1.224 177.343 176.117 0.003 0.000 1.082 288 I CA 0.425 61.706 61.300 -0.030 0.000 1.447 288 I CB -1.050 36.918 38.000 -0.052 0.000 1.250 288 I HN 0.314 nan 8.210 nan 0.000 0.453 289 L N 1.364 122.588 121.223 0.002 0.000 2.289 289 L HA 0.728 5.041 4.340 -0.045 0.000 0.285 289 L C -0.116 176.804 176.870 0.083 0.000 1.049 289 L CA 0.167 55.027 54.840 0.033 0.000 0.804 289 L CB 1.147 43.199 42.059 -0.011 0.000 1.195 289 L HN 0.186 nan 8.230 nan 0.000 0.428 290 G N 3.244 112.137 108.800 0.156 0.000 2.733 290 G HA2 0.639 4.572 3.960 -0.045 0.000 0.288 290 G HA3 0.639 4.572 3.960 -0.045 0.000 0.288 290 G C -1.990 173.121 174.900 0.351 0.000 1.373 290 G CA -0.266 44.960 45.100 0.210 0.000 0.895 290 G HN 0.846 nan 8.290 nan 0.000 0.479 291 Y N -2.026 118.365 120.300 0.152 0.000 2.655 291 Y HA 0.851 5.400 4.550 -0.002 0.000 0.336 291 Y C -0.735 175.224 175.900 0.098 0.000 1.154 291 Y CA -1.260 56.947 58.100 0.179 0.000 1.055 291 Y CB 1.708 40.319 38.460 0.253 0.000 1.295 291 Y HN 0.798 nan 8.280 nan 0.000 0.465 292 T N 0.623 115.141 114.554 -0.060 0.000 2.916 292 T HA 0.435 4.758 4.350 -0.045 0.000 0.305 292 T C -1.385 173.298 174.700 -0.028 0.000 1.119 292 T CA -0.200 61.798 62.100 -0.170 0.000 1.008 292 T CB 1.155 69.989 68.868 -0.058 0.000 1.129 292 T HN 0.894 nan 8.240 nan 0.000 0.480 293 D N 1.315 121.687 120.400 -0.047 0.000 2.563 293 D HA 0.271 4.883 4.640 -0.045 0.000 0.237 293 D C 0.332 176.620 176.300 -0.019 0.000 1.282 293 D CA -0.304 53.704 54.000 0.012 0.000 0.816 293 D CB 0.365 41.213 40.800 0.080 0.000 1.066 293 D HN 0.547 nan 8.370 nan 0.000 0.501 294 E N 0.432 120.599 120.200 -0.055 0.000 2.267 294 E HA 0.235 4.557 4.350 -0.045 0.000 0.258 294 E C -0.112 176.458 176.600 -0.050 0.000 1.074 294 E CA -0.747 55.612 56.400 -0.067 0.000 0.915 294 E CB 0.843 30.473 29.700 -0.116 0.000 1.186 294 E HN -0.015 nan 8.360 nan 0.000 0.439 295 E N 1.710 121.878 120.200 -0.053 0.000 1.979 295 E HA 0.142 4.465 4.350 -0.045 0.000 0.285 295 E C -0.398 176.162 176.600 -0.068 0.000 1.188 295 E CA 0.054 56.435 56.400 -0.032 0.000 1.214 295 E CB -0.571 29.115 29.700 -0.024 0.000 1.210 295 E HN 0.288 nan 8.360 nan 0.000 0.477 296 L N 0.970 122.140 121.223 -0.088 0.000 2.399 296 L HA 0.432 4.745 4.340 -0.045 0.000 0.266 296 L C 0.628 177.402 176.870 -0.161 0.000 1.114 296 L CA -0.955 53.763 54.840 -0.202 0.000 0.804 296 L CB 0.940 42.766 42.059 -0.390 0.000 1.146 296 L HN 0.041 nan 8.230 nan 0.000 0.451 297 V N -2.093 117.670 119.914 -0.252 0.000 3.074 297 V HA 0.382 4.475 4.120 -0.045 0.000 0.314 297 V C 0.880 176.774 176.094 -0.333 0.000 1.117 297 V CA -0.128 62.042 62.300 -0.216 0.000 1.014 297 V CB 1.462 33.240 31.823 -0.074 0.000 1.057 297 V HN 0.900 nan 8.190 nan 0.000 0.438 298 S N 1.610 117.162 115.700 -0.247 0.000 2.389 298 S HA -0.269 4.174 4.470 -0.045 0.000 0.231 298 S C 1.942 176.537 174.600 -0.007 0.000 1.052 298 S CA 2.074 60.245 58.200 -0.049 0.000 1.053 298 S CB -1.123 62.195 63.200 0.197 0.000 0.886 298 S HN 1.911 nan 8.310 nan 0.000 0.456 299 A N 2.266 125.042 122.820 -0.075 0.000 2.032 299 A HA -0.140 4.153 4.320 -0.045 0.000 0.221 299 A C 1.748 179.228 177.584 -0.174 0.000 1.165 299 A CA 1.690 53.661 52.037 -0.110 0.000 0.645 299 A CB -0.751 18.183 19.000 -0.110 0.000 0.807 299 A HN 0.623 nan 8.150 nan 0.000 0.453 300 D N -1.481 118.752 120.400 -0.280 0.000 2.363 300 D HA 0.034 4.647 4.640 -0.045 0.000 0.226 300 D C 0.445 176.349 176.300 -0.660 0.000 1.020 300 D CA 0.585 54.292 54.000 -0.489 0.000 0.892 300 D CB -0.165 40.247 40.800 -0.646 0.000 0.900 300 D HN 0.587 nan 8.370 nan 0.000 0.531 301 F N 0.272 120.070 119.950 -0.252 0.000 2.678 301 F HA 0.282 4.776 4.527 -0.056 0.000 0.305 301 F C 1.059 176.795 175.800 -0.106 0.000 1.090 301 F CA -0.508 57.391 58.000 -0.169 0.000 1.272 301 F CB 0.333 39.243 39.000 -0.151 0.000 1.060 301 F HN -0.244 nan 8.300 nan 0.000 0.576 302 I N 2.080 122.632 120.570 -0.031 0.000 2.662 302 I HA -0.123 4.020 4.170 -0.045 0.000 0.285 302 I C 0.292 176.326 176.117 -0.137 0.000 1.161 302 I CA 0.575 61.817 61.300 -0.097 0.000 1.415 302 I CB -0.040 37.845 38.000 -0.192 0.000 1.385 302 I HN 0.334 nan 8.210 nan 0.000 0.552 303 N N 2.434 121.049 118.700 -0.141 0.000 2.979 303 N HA -0.184 4.529 4.740 -0.045 0.000 0.234 303 N C -0.041 175.468 175.510 -0.000 0.000 0.938 303 N CA 0.754 53.576 53.050 -0.380 0.000 0.961 303 N CB -1.155 37.068 38.487 -0.441 0.000 1.089 303 N HN 0.693 nan 8.380 nan 0.000 0.576 304 D N 1.183 121.655 120.400 0.121 0.000 2.350 304 D HA 0.113 4.726 4.640 -0.045 0.000 0.249 304 D C 0.708 177.162 176.300 0.257 0.000 1.119 304 D CA 0.077 54.169 54.000 0.154 0.000 0.886 304 D CB 0.306 41.218 40.800 0.186 0.000 1.195 304 D HN 0.520 nan 8.370 nan 0.000 0.437 305 N N 2.241 121.010 118.700 0.114 0.000 2.238 305 N HA 0.089 4.802 4.740 -0.045 0.000 0.222 305 N C -0.062 175.430 175.510 -0.029 0.000 1.133 305 N CA -0.640 52.384 53.050 -0.043 0.000 0.854 305 N CB 0.675 38.779 38.487 -0.638 0.000 1.041 305 N HN -0.014 nan 8.380 nan 0.000 0.510 306 R N 0.263 120.799 120.500 0.060 0.000 2.543 306 R HA 0.301 4.614 4.340 -0.045 0.000 0.268 306 R C 0.973 177.336 176.300 0.106 0.000 1.067 306 R CA -0.323 55.814 56.100 0.061 0.000 1.142 306 R CB 0.771 31.123 30.300 0.086 0.000 1.110 306 R HN 0.006 nan 8.270 nan 0.000 0.549 307 S N -0.867 114.875 115.700 0.069 0.000 2.470 307 S HA 0.053 4.496 4.470 -0.045 0.000 0.225 307 S C 0.213 174.857 174.600 0.072 0.000 1.006 307 S CA 0.398 58.642 58.200 0.074 0.000 0.934 307 S CB 0.241 63.444 63.200 0.006 0.000 0.778 307 S HN 0.469 nan 8.310 nan 0.000 0.517 308 S N 0.985 116.738 115.700 0.089 0.000 2.592 308 S HA 0.490 4.933 4.470 -0.045 0.000 0.275 308 S C -1.664 173.038 174.600 0.170 0.000 1.169 308 S CA -0.696 57.559 58.200 0.092 0.000 0.958 308 S CB 0.474 63.679 63.200 0.010 0.000 1.095 308 S HN 0.131 nan 8.310 nan 0.000 0.471 309 I N 5.548 126.261 120.570 0.238 0.000 2.460 309 I HA 0.231 4.374 4.170 -0.045 0.000 0.277 309 I C -0.245 176.095 176.117 0.371 0.000 1.057 309 I CA -0.634 60.855 61.300 0.315 0.000 1.179 309 I CB 0.039 38.290 38.000 0.417 0.000 1.329 309 I HN 0.730 nan 8.210 nan 0.000 0.478 310 Y N 5.434 125.868 120.300 0.223 0.000 2.717 310 Y HA -0.030 4.486 4.550 -0.057 0.000 0.330 310 Y C 0.489 176.565 175.900 0.293 0.000 1.217 310 Y CA 0.325 58.548 58.100 0.206 0.000 1.506 310 Y CB 0.324 38.878 38.460 0.157 0.000 1.268 310 Y HN 0.476 nan 8.280 nan 0.000 0.561 311 D N 4.717 125.072 120.400 -0.075 0.000 2.500 311 D HA 0.056 4.669 4.640 -0.045 0.000 0.219 311 D C 0.934 176.938 176.300 -0.494 0.000 1.137 311 D CA 0.242 54.196 54.000 -0.077 0.000 0.946 311 D CB 1.013 41.965 40.800 0.253 0.000 1.022 311 D HN 0.803 nan 8.370 nan 0.000 0.518 312 S N 3.534 118.859 115.700 -0.625 0.000 2.359 312 S HA -0.180 4.263 4.470 -0.045 0.000 0.223 312 S C 1.802 176.307 174.600 -0.158 0.000 1.039 312 S CA 1.111 59.016 58.200 -0.493 0.000 1.042 312 S CB 0.149 63.265 63.200 -0.141 0.000 0.915 312 S HN 0.380 nan 8.310 nan 0.000 0.439 313 K N 1.222 121.585 120.400 -0.062 0.000 2.002 313 K HA 0.046 4.339 4.320 -0.045 0.000 0.209 313 K C 2.414 179.027 176.600 0.020 0.000 1.048 313 K CA 1.305 57.592 56.287 -0.001 0.000 0.930 313 K CB -1.111 31.400 32.500 0.019 0.000 0.714 313 K HN 0.460 nan 8.250 nan 0.000 0.438 314 A N 0.920 123.764 122.820 0.041 0.000 2.024 314 A HA -0.143 4.149 4.320 -0.045 0.000 0.220 314 A C 2.270 179.887 177.584 0.055 0.000 1.164 314 A CA 2.122 54.200 52.037 0.067 0.000 0.643 314 A CB -0.689 18.381 19.000 0.117 0.000 0.806 314 A HN 0.333 nan 8.150 nan 0.000 0.451 315 T N 0.004 114.582 114.554 0.039 0.000 2.781 315 T HA 0.046 4.369 4.350 -0.045 0.000 0.252 315 T C 1.816 176.566 174.700 0.085 0.000 1.039 315 T CA 1.110 63.265 62.100 0.091 0.000 1.147 315 T CB -0.358 68.620 68.868 0.185 0.000 0.865 315 T HN 0.336 nan 8.240 nan 0.000 0.423 316 L N 0.907 122.166 121.223 0.062 0.000 2.127 316 L HA -0.163 4.150 4.340 -0.045 0.000 0.211 316 L C 2.619 179.523 176.870 0.057 0.000 1.089 316 L CA 1.436 56.310 54.840 0.057 0.000 0.757 316 L CB -0.477 41.606 42.059 0.041 0.000 0.899 316 L HN 0.346 nan 8.230 nan 0.000 0.434 317 Q N -0.706 119.125 119.800 0.052 0.000 2.424 317 Q HA 0.017 4.329 4.340 -0.045 0.000 0.204 317 Q C 0.613 176.647 176.000 0.056 0.000 0.933 317 Q CA 0.417 56.250 55.803 0.050 0.000 0.929 317 Q CB 0.378 29.142 28.738 0.042 0.000 1.037 317 Q HN 0.463 nan 8.270 nan 0.000 0.511 318 N N 0.453 119.193 118.700 0.068 0.000 2.351 318 N HA 0.153 4.865 4.740 -0.045 0.000 0.254 318 N C -0.996 174.571 175.510 0.094 0.000 1.241 318 N CA 0.032 53.125 53.050 0.072 0.000 0.883 318 N CB 0.654 39.179 38.487 0.064 0.000 1.202 318 N HN 0.088 nan 8.380 nan 0.000 0.512 319 N N -0.025 118.741 118.700 0.111 0.000 2.432 319 N HA 0.447 5.160 4.740 -0.045 0.000 0.292 319 N C -0.519 175.065 175.510 0.123 0.000 1.193 319 N CA -0.536 52.605 53.050 0.152 0.000 0.878 319 N CB 1.768 40.391 38.487 0.225 0.000 1.252 319 N HN -0.025 nan 8.380 nan 0.000 0.520 320 L N 2.580 123.873 121.223 0.116 0.000 2.462 320 L HA 0.251 4.563 4.340 -0.045 0.000 0.272 320 L C -1.719 175.200 176.870 0.082 0.000 1.166 320 L CA -1.293 53.588 54.840 0.069 0.000 0.880 320 L CB -0.053 42.021 42.059 0.024 0.000 1.142 320 L HN 0.367 nan 8.230 nan 0.000 0.473 321 P HA -0.031 nan 4.420 nan 0.000 0.265 321 P C -0.240 177.097 177.300 0.062 0.000 1.193 321 P CA -0.069 63.069 63.100 0.063 0.000 0.765 321 P CB 0.587 32.313 31.700 0.043 0.000 0.823 322 K N -1.516 118.932 120.400 0.079 0.000 3.472 322 K HA -0.233 4.059 4.320 -0.045 0.000 0.315 322 K C 0.535 177.186 176.600 0.085 0.000 1.320 322 K CA 1.148 57.481 56.287 0.076 0.000 0.962 322 K CB -1.358 31.169 32.500 0.045 0.000 1.251 322 K HN 0.546 nan 8.250 nan 0.000 0.443 323 E N 1.172 121.435 120.200 0.104 0.000 2.418 323 E HA 0.062 4.385 4.350 -0.045 0.000 0.261 323 E C 0.709 177.388 176.600 0.132 0.000 1.070 323 E CA 0.474 56.893 56.400 0.031 0.000 0.931 323 E CB 0.653 30.307 29.700 -0.077 0.000 0.954 323 E HN 0.226 nan 8.360 nan 0.000 0.439 324 R N 2.124 122.621 120.500 -0.006 0.000 2.435 324 R HA 0.280 4.593 4.340 -0.045 0.000 0.221 324 R C 1.261 177.591 176.300 0.050 0.000 0.885 324 R CA -0.186 56.008 56.100 0.156 0.000 1.018 324 R CB 0.526 30.885 30.300 0.098 0.000 1.259 324 R HN 0.329 nan 8.270 nan 0.000 0.597 325 R N -0.601 119.677 120.500 -0.370 0.000 2.302 325 R HA 0.198 4.510 4.340 -0.045 0.000 0.187 325 R C -0.049 175.783 176.300 -0.781 0.000 0.904 325 R CA 0.200 56.078 56.100 -0.371 0.000 1.105 325 R CB -0.078 30.138 30.300 -0.140 0.000 1.239 325 R HN -0.062 nan 8.270 nan 0.000 0.620 326 F N 1.967 121.330 119.950 -0.979 0.000 2.444 326 F HA 0.343 4.844 4.527 -0.044 0.000 0.360 326 F C -0.684 174.495 175.800 -1.035 0.000 1.106 326 F CA -0.282 57.246 58.000 -0.786 0.000 1.170 326 F CB 0.226 38.964 39.000 -0.437 0.000 1.113 326 F HN -0.210 nan 8.300 nan 0.000 0.521 327 F N 4.104 123.704 119.950 -0.583 0.000 2.613 327 F HA 0.446 4.948 4.527 -0.042 0.000 0.314 327 F C -0.527 175.151 175.800 -0.203 0.000 1.075 327 F CA -1.286 56.504 58.000 -0.349 0.000 0.945 327 F CB 1.861 40.636 39.000 -0.375 0.000 1.310 327 F HN 0.167 nan 8.300 nan 0.000 0.467 328 K N 2.802 123.325 120.400 0.206 0.000 2.292 328 K HA 0.711 5.003 4.320 -0.045 0.000 0.257 328 K C -1.825 174.885 176.600 0.185 0.000 0.940 328 K CA -0.488 55.894 56.287 0.158 0.000 0.811 328 K CB 1.251 33.817 32.500 0.111 0.000 1.120 328 K HN 0.548 nan 8.250 nan 0.000 0.428 329 I N 4.311 124.975 120.570 0.156 0.000 2.466 329 I HA 0.293 4.436 4.170 -0.045 0.000 0.289 329 I C -0.573 175.602 176.117 0.096 0.000 1.026 329 I CA -0.989 60.397 61.300 0.143 0.000 1.078 329 I CB 1.629 39.661 38.000 0.054 0.000 1.249 329 I HN 0.332 nan 8.210 nan 0.000 0.429 330 V N 4.614 124.606 119.914 0.131 0.000 2.384 330 V HA 0.526 4.619 4.120 -0.045 0.000 0.287 330 V C 0.125 176.245 176.094 0.043 0.000 1.020 330 V CA -0.326 61.976 62.300 0.004 0.000 0.850 330 V CB 1.722 33.519 31.823 -0.044 0.000 0.987 330 V HN 0.840 nan 8.190 nan 0.000 0.436 331 S N 4.272 119.925 115.700 -0.078 0.000 2.557 331 S HA 0.690 5.133 4.470 -0.045 0.000 0.291 331 S C -1.295 173.241 174.600 -0.105 0.000 1.116 331 S CA -0.562 57.646 58.200 0.012 0.000 0.992 331 S CB 0.812 64.046 63.200 0.058 0.000 1.028 331 S HN 0.537 nan 8.310 nan 0.000 0.484 332 W N 3.433 124.653 121.300 -0.134 0.000 2.390 332 W HA 0.695 5.328 4.660 -0.045 0.000 0.362 332 W C -0.623 175.926 176.519 0.050 0.000 1.206 332 W CA -0.259 56.916 57.345 -0.284 0.000 1.355 332 W CB 0.666 29.356 29.460 -1.282 0.000 1.278 332 W HN 0.658 nan 8.180 nan 0.000 0.653 333 Y N -1.169 119.152 120.300 0.034 0.000 2.393 333 Y HA 0.192 4.711 4.550 -0.053 0.000 0.320 333 Y C -1.198 174.769 175.900 0.111 0.000 1.241 333 Y CA -2.339 55.812 58.100 0.085 0.000 1.122 333 Y CB 0.123 38.621 38.460 0.064 0.000 1.322 333 Y HN 0.391 nan 8.280 nan 0.000 0.441 334 D N 4.414 124.923 120.400 0.183 0.000 2.383 334 D HA 0.014 4.627 4.640 -0.045 0.000 0.245 334 D C 0.771 177.159 176.300 0.146 0.000 1.263 334 D CA 0.302 54.387 54.000 0.142 0.000 0.936 334 D CB 0.440 41.424 40.800 0.306 0.000 1.053 334 D HN 0.813 nan 8.370 nan 0.000 0.507 335 N N 3.037 121.668 118.700 -0.116 0.000 2.405 335 N HA -0.223 4.490 4.740 -0.045 0.000 0.189 335 N C 0.739 176.361 175.510 0.187 0.000 1.021 335 N CA 1.060 54.118 53.050 0.013 0.000 0.891 335 N CB 0.116 38.465 38.487 -0.231 0.000 0.955 335 N HN 0.582 nan 8.380 nan 0.000 0.443 336 E N -0.421 119.921 120.200 0.236 0.000 2.110 336 E HA 0.044 4.367 4.350 -0.045 0.000 0.193 336 E C 1.637 178.435 176.600 0.331 0.000 0.950 336 E CA -0.122 56.447 56.400 0.281 0.000 0.840 336 E CB -0.181 29.723 29.700 0.339 0.000 0.809 336 E HN 0.313 nan 8.360 nan 0.000 0.465 337 W N 1.567 122.946 121.300 0.131 0.000 2.378 337 W HA -0.117 4.506 4.660 -0.062 0.000 0.313 337 W C 2.167 178.819 176.519 0.221 0.000 1.197 337 W CA 1.612 59.038 57.345 0.135 0.000 1.304 337 W CB -0.227 29.325 29.460 0.153 0.000 1.148 337 W HN 0.161 nan 8.180 nan 0.000 0.494 338 G N -0.504 108.501 108.800 0.341 0.000 2.480 338 G HA2 -0.404 3.529 3.960 -0.045 0.000 0.216 338 G HA3 -0.404 3.529 3.960 -0.045 0.000 0.216 338 G C 1.233 176.221 174.900 0.147 0.000 1.200 338 G CA 1.344 46.572 45.100 0.214 0.000 0.782 338 G HN 0.378 nan 8.290 nan 0.000 0.554 339 Y N 1.838 122.191 120.300 0.089 0.000 2.114 339 Y HA -0.217 4.305 4.550 -0.047 0.000 0.282 339 Y C 3.222 179.089 175.900 -0.056 0.000 1.165 339 Y CA 2.111 60.228 58.100 0.027 0.000 1.148 339 Y CB -0.273 38.224 38.460 0.062 0.000 0.972 339 Y HN 0.237 nan 8.280 nan 0.000 0.504 340 S N -0.556 115.126 115.700 -0.030 0.000 2.365 340 S HA -0.260 4.182 4.470 -0.045 0.000 0.225 340 S C 1.794 176.142 174.600 -0.418 0.000 1.039 340 S CA 1.524 59.568 58.200 -0.260 0.000 1.033 340 S CB -0.599 62.359 63.200 -0.403 0.000 0.887 340 S HN 0.620 nan 8.310 nan 0.000 0.447 341 H N 0.674 119.497 119.070 -0.412 0.000 2.387 341 H HA 0.045 4.585 4.556 -0.027 0.000 0.299 341 H C 2.361 177.496 175.328 -0.322 0.000 1.090 341 H CA 1.097 56.925 56.048 -0.367 0.000 1.332 341 H CB 0.021 29.593 29.762 -0.316 0.000 1.386 341 H HN 0.143 nan 8.280 nan 0.000 0.516 342 R N 0.604 120.967 120.500 -0.228 0.000 2.096 342 R HA -0.080 4.233 4.340 -0.045 0.000 0.235 342 R C 2.498 178.562 176.300 -0.393 0.000 1.127 342 R CA 0.440 56.355 56.100 -0.307 0.000 0.968 342 R CB -0.986 29.111 30.300 -0.338 0.000 0.861 342 R HN 0.183 nan 8.270 nan 0.000 0.440 343 V N 0.568 120.187 119.914 -0.491 0.000 2.343 343 V HA -0.202 3.891 4.120 -0.045 0.000 0.247 343 V C 2.525 178.424 176.094 -0.325 0.000 1.051 343 V CA 1.585 63.630 62.300 -0.425 0.000 1.036 343 V CB -0.464 31.123 31.823 -0.394 0.000 0.654 343 V HN 0.021 nan 8.190 nan 0.000 0.451 344 V N 0.037 119.758 119.914 -0.322 0.000 2.343 344 V HA -0.255 3.838 4.120 -0.045 0.000 0.247 344 V C 2.249 178.188 176.094 -0.259 0.000 1.051 344 V CA 2.171 64.299 62.300 -0.287 0.000 1.036 344 V CB -0.737 30.896 31.823 -0.318 0.000 0.654 344 V HN 0.524 nan 8.190 nan 0.000 0.451 345 D N -0.069 120.178 120.400 -0.255 0.000 2.104 345 D HA -0.171 4.442 4.640 -0.045 0.000 0.194 345 D C 1.911 178.057 176.300 -0.256 0.000 0.994 345 D CA 1.217 55.072 54.000 -0.242 0.000 0.830 345 D CB -0.373 40.272 40.800 -0.257 0.000 0.959 345 D HN 0.304 nan 8.370 nan 0.000 0.452 346 L N 0.295 121.347 121.223 -0.286 0.000 2.046 346 L HA -0.132 4.181 4.340 -0.045 0.000 0.208 346 L C 2.137 178.831 176.870 -0.294 0.000 1.077 346 L CA 1.390 56.067 54.840 -0.272 0.000 0.747 346 L CB -0.576 41.317 42.059 -0.276 0.000 0.896 346 L HN -0.057 nan 8.230 nan 0.000 0.432 347 V N -0.043 119.676 119.914 -0.325 0.000 2.307 347 V HA -0.241 3.852 4.120 -0.045 0.000 0.245 347 V C 2.791 178.632 176.094 -0.423 0.000 1.045 347 V CA 1.798 63.842 62.300 -0.427 0.000 1.024 347 V CB -0.698 30.900 31.823 -0.374 0.000 0.651 347 V HN 0.432 nan 8.190 nan 0.000 0.449 348 R N -0.609 119.721 120.500 -0.283 0.000 2.083 348 R HA -0.221 4.092 4.340 -0.045 0.000 0.237 348 R C 2.288 178.494 176.300 -0.158 0.000 1.137 348 R CA 2.151 58.129 56.100 -0.205 0.000 0.951 348 R CB -0.805 29.409 30.300 -0.144 0.000 0.851 348 R HN 0.678 nan 8.270 nan 0.000 0.434 349 H N 1.009 119.939 119.070 -0.234 0.000 2.251 349 H HA -0.107 4.423 4.556 -0.043 0.000 0.294 349 H C 2.196 177.427 175.328 -0.163 0.000 1.078 349 H CA 2.434 58.383 56.048 -0.164 0.000 1.246 349 H CB -0.431 29.219 29.762 -0.187 0.000 1.358 349 H HN 0.006 nan 8.280 nan 0.000 0.488 350 M N 0.011 119.308 119.600 -0.504 0.000 2.113 350 M HA -0.317 4.136 4.480 -0.045 0.000 0.255 350 M C 2.592 178.757 176.300 -0.225 0.000 1.073 350 M CA 1.987 56.922 55.300 -0.609 0.000 1.091 350 M CB -0.583 31.557 32.600 -0.766 0.000 1.309 350 M HN 0.514 nan 8.290 nan 0.000 0.407 351 A N 0.741 123.357 122.820 -0.339 0.000 1.848 351 A HA -0.303 3.990 4.320 -0.045 0.000 0.217 351 A C 2.249 179.833 177.584 0.000 0.000 1.220 351 A CA 3.370 55.338 52.037 -0.115 0.000 0.645 351 A CB -1.561 17.339 19.000 -0.167 0.000 0.842 351 A HN 0.645 nan 8.150 nan 0.000 0.451 352 S N -0.135 115.538 115.700 -0.045 0.000 2.381 352 S HA -0.327 4.116 4.470 -0.045 0.000 0.230 352 S C 1.902 176.504 174.600 0.002 0.000 1.052 352 S CA 1.942 60.138 58.200 -0.007 0.000 1.068 352 S CB -0.546 62.654 63.200 0.000 0.000 0.918 352 S HN 0.528 nan 8.310 nan 0.000 0.448 353 K N 1.396 121.773 120.400 -0.037 0.000 2.002 353 K HA -0.065 4.228 4.320 -0.045 0.000 0.209 353 K C 1.904 178.533 176.600 0.049 0.000 1.048 353 K CA 1.649 57.940 56.287 0.006 0.000 0.930 353 K CB -1.028 31.491 32.500 0.032 0.000 0.714 353 K HN 0.447 nan 8.250 nan 0.000 0.438 354 D N 0.512 120.984 120.400 0.121 0.000 2.182 354 D HA -0.128 4.485 4.640 -0.045 0.000 0.201 354 D C 2.084 178.430 176.300 0.076 0.000 0.986 354 D CA 0.929 55.000 54.000 0.119 0.000 0.847 354 D CB -0.047 40.895 40.800 0.236 0.000 0.942 354 D HN 0.008 nan 8.370 nan 0.000 0.467 355 R N 0.094 120.638 120.500 0.072 0.000 2.075 355 R HA 0.072 4.385 4.340 -0.045 0.000 0.232 355 R C 2.347 178.666 176.300 0.032 0.000 1.126 355 R CA 0.934 57.066 56.100 0.052 0.000 0.963 355 R CB -0.482 29.847 30.300 0.049 0.000 0.858 355 R HN 0.013 nan 8.270 nan 0.000 0.435 356 S N -0.132 115.584 115.700 0.026 0.000 2.414 356 S HA 0.031 4.474 4.470 -0.045 0.000 0.227 356 S C 1.857 176.461 174.600 0.006 0.000 1.022 356 S CA 0.851 59.061 58.200 0.016 0.000 0.958 356 S CB 0.044 63.254 63.200 0.017 0.000 0.797 356 S HN 0.452 nan 8.310 nan 0.000 0.493 357 A N 1.452 124.271 122.820 -0.001 0.000 2.016 357 A HA 0.136 4.428 4.320 -0.045 0.000 0.217 357 A C 2.245 179.825 177.584 -0.007 0.000 1.162 357 A CA 1.341 53.368 52.037 -0.016 0.000 0.662 357 A CB -0.608 18.365 19.000 -0.045 0.000 0.812 357 A HN 0.481 nan 8.150 nan 0.000 0.450 358 R N -1.126 119.377 120.500 0.006 0.000 2.189 358 R HA 0.624 4.937 4.340 -0.045 0.000 0.203 358 R C 0.936 177.242 176.300 0.010 0.000 1.012 358 R CA 1.313 57.419 56.100 0.010 0.000 1.015 358 R CB -1.533 28.778 30.300 0.019 0.000 0.938 358 R HN 1.123 nan 8.270 nan 0.000 0.472 359 L N 0.000 121.230 121.223 0.012 0.000 2.949 359 L HA 0.000 4.313 4.340 -0.045 0.000 0.249 359 L CA 0.000 54.847 54.840 0.011 0.000 0.813 359 L CB 0.000 42.068 42.059 0.015 0.000 0.961 359 L HN 0.000 nan 8.230 nan 0.000 0.502