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 3ids_1_C 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 0.000 176.306 176.300 0.009 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.606 32.600 0.009 0.000 1.302 2 P HA 0.783 nan 4.420 nan 0.000 0.287 2 P C -1.040 176.270 177.300 0.016 0.000 1.270 2 P CA -0.500 62.605 63.100 0.009 0.000 0.844 2 P CB 1.086 32.803 31.700 0.028 0.000 1.068 3 I N 1.711 122.270 120.570 -0.018 0.000 2.452 3 I HA 0.085 4.244 4.170 -0.017 0.000 0.287 3 I C 0.765 176.906 176.117 0.040 0.000 1.079 3 I CA -0.308 60.980 61.300 -0.019 0.000 1.387 3 I CB 0.112 38.002 38.000 -0.184 0.000 1.404 3 I HN 0.095 nan 8.210 nan 0.000 0.522 4 K N 5.754 126.227 120.400 0.121 0.000 2.167 4 K HA 0.277 4.586 4.320 -0.017 0.000 0.275 4 K C -0.637 176.058 176.600 0.160 0.000 1.103 4 K CA 0.040 56.406 56.287 0.133 0.000 0.963 4 K CB 0.488 33.065 32.500 0.128 0.000 1.243 4 K HN 0.359 nan 8.250 nan 0.000 0.407 5 V N 1.752 121.735 119.914 0.114 0.000 2.581 5 V HA 0.824 4.933 4.120 -0.017 0.000 0.303 5 V C -0.242 175.928 176.094 0.126 0.000 1.041 5 V CA -0.572 61.789 62.300 0.102 0.000 0.907 5 V CB 1.823 33.660 31.823 0.023 0.000 0.994 5 V HN 0.703 nan 8.190 nan 0.000 0.442 6 G N 6.127 115.003 108.800 0.126 0.000 2.730 6 G HA2 0.547 4.497 3.960 -0.017 0.000 0.291 6 G HA3 0.547 4.497 3.960 -0.017 0.000 0.291 6 G C -0.894 174.121 174.900 0.192 0.000 1.456 6 G CA -0.566 44.679 45.100 0.242 0.000 0.996 6 G HN 0.740 nan 8.290 nan 0.000 0.528 7 I N 2.670 123.348 120.570 0.179 0.000 2.421 7 I HA 0.074 4.233 4.170 -0.017 0.000 0.291 7 I C 0.563 176.848 176.117 0.280 0.000 1.089 7 I CA -0.250 61.164 61.300 0.190 0.000 1.354 7 I CB 0.673 38.799 38.000 0.210 0.000 1.413 7 I HN 0.402 nan 8.210 nan 0.000 0.513 8 N N 5.854 124.753 118.700 0.331 0.000 2.419 8 N HA 0.330 5.060 4.740 -0.017 0.000 0.264 8 N C 0.186 175.882 175.510 0.311 0.000 1.031 8 N CA 0.047 53.348 53.050 0.419 0.000 0.951 8 N CB 1.024 39.900 38.487 0.648 0.000 1.101 8 N HN 0.915 nan 8.380 nan 0.000 0.488 9 G N 3.653 112.627 108.800 0.290 0.000 2.919 9 G HA2 -0.219 3.730 3.960 -0.017 0.000 0.225 9 G HA3 -0.219 3.730 3.960 -0.017 0.000 0.225 9 G C -0.303 174.758 174.900 0.269 0.000 1.117 9 G CA -0.705 44.536 45.100 0.235 0.000 1.033 9 G HN 0.613 nan 8.290 nan 0.000 0.532 10 F N 2.329 122.355 119.950 0.127 0.000 2.763 10 F HA 0.423 4.939 4.527 -0.018 0.000 0.309 10 F C 1.411 177.303 175.800 0.155 0.000 1.267 10 F CA 0.166 58.235 58.000 0.114 0.000 1.417 10 F CB -0.416 38.614 39.000 0.050 0.000 1.223 10 F HN 0.445 nan 8.300 nan 0.000 0.539 11 G N 0.479 109.310 108.800 0.052 0.000 2.546 11 G HA2 0.077 4.027 3.960 -0.017 0.000 0.239 11 G HA3 0.077 4.027 3.960 -0.017 0.000 0.239 11 G C 1.240 176.081 174.900 -0.099 0.000 1.476 11 G CA -0.343 44.748 45.100 -0.015 0.000 1.064 11 G HN 0.080 nan 8.290 nan 0.000 0.561 12 R N -0.803 119.674 120.500 -0.039 0.000 2.122 12 R HA -0.112 4.218 4.340 -0.017 0.000 0.236 12 R C 2.535 178.822 176.300 -0.022 0.000 1.129 12 R CA 1.146 57.231 56.100 -0.024 0.000 0.925 12 R CB -1.045 29.275 30.300 0.034 0.000 0.850 12 R HN 0.469 nan 8.270 nan 0.000 0.431 13 I N -0.224 120.358 120.570 0.021 0.000 2.179 13 I HA -0.175 3.985 4.170 -0.017 0.000 0.242 13 I C 2.426 178.561 176.117 0.030 0.000 1.088 13 I CA 1.693 63.026 61.300 0.055 0.000 1.357 13 I CB -1.771 36.287 38.000 0.097 0.000 1.051 13 I HN 0.277 nan 8.210 nan 0.000 0.409 14 G N 0.908 109.727 108.800 0.032 0.000 2.513 14 G HA2 -0.281 3.668 3.960 -0.017 0.000 0.219 14 G HA3 -0.281 3.668 3.960 -0.017 0.000 0.219 14 G C 1.912 176.805 174.900 -0.012 0.000 1.160 14 G CA 0.589 45.742 45.100 0.088 0.000 0.767 14 G HN 0.320 nan 8.290 nan 0.000 0.571 15 R N -0.755 119.532 120.500 -0.355 0.000 2.073 15 R HA 0.068 4.397 4.340 -0.017 0.000 0.234 15 R C 2.745 178.984 176.300 -0.103 0.000 1.134 15 R CA 1.486 57.324 56.100 -0.438 0.000 0.952 15 R CB -0.340 29.648 30.300 -0.519 0.000 0.850 15 R HN 0.366 nan 8.270 nan 0.000 0.433 16 M N -0.118 119.430 119.600 -0.087 0.000 2.254 16 M HA -0.122 4.348 4.480 -0.017 0.000 0.265 16 M C 2.172 178.343 176.300 -0.214 0.000 1.066 16 M CA 1.025 56.268 55.300 -0.094 0.000 1.123 16 M CB 0.143 32.727 32.600 -0.027 0.000 1.388 16 M HN -0.048 nan 8.290 nan 0.000 0.425 17 V N -0.285 119.552 119.914 -0.128 0.000 2.295 17 V HA -0.291 3.819 4.120 -0.017 0.000 0.246 17 V C 2.067 178.071 176.094 -0.150 0.000 1.049 17 V CA 2.007 64.204 62.300 -0.172 0.000 1.024 17 V CB -0.704 31.080 31.823 -0.066 0.000 0.648 17 V HN 0.447 nan 8.190 nan 0.000 0.447 18 F N 0.552 120.435 119.950 -0.112 0.000 2.126 18 F HA -0.265 4.253 4.527 -0.015 0.000 0.299 18 F C 2.599 178.309 175.800 -0.150 0.000 1.096 18 F CA 2.369 60.330 58.000 -0.065 0.000 1.255 18 F CB -0.202 38.879 39.000 0.134 0.000 0.997 18 F HN 0.132 nan 8.300 nan 0.000 0.479 19 Q N -0.032 119.693 119.800 -0.126 0.000 2.119 19 Q HA -0.154 4.175 4.340 -0.017 0.000 0.201 19 Q C 2.249 178.110 176.000 -0.232 0.000 0.972 19 Q CA 1.312 56.978 55.803 -0.229 0.000 0.847 19 Q CB -0.286 28.343 28.738 -0.181 0.000 0.903 19 Q HN 0.507 nan 8.270 nan 0.000 0.433 20 A N 0.373 122.880 122.820 -0.522 0.000 1.930 20 A HA -0.136 4.173 4.320 -0.017 0.000 0.217 20 A C 1.881 179.144 177.584 -0.536 0.000 1.175 20 A CA 0.827 52.370 52.037 -0.824 0.000 0.627 20 A CB -0.508 17.686 19.000 -1.343 0.000 0.815 20 A HN 0.431 nan 8.150 nan 0.000 0.443 21 L N -0.624 120.321 121.223 -0.463 0.000 2.265 21 L HA -0.150 4.180 4.340 -0.017 0.000 0.215 21 L C 2.187 178.820 176.870 -0.395 0.000 1.117 21 L CA 1.511 56.101 54.840 -0.417 0.000 0.782 21 L CB -0.707 41.073 42.059 -0.465 0.000 0.914 21 L HN 0.543 nan 8.230 nan 0.000 0.441 22 C N -2.335 116.751 119.300 -0.356 0.000 2.513 22 C HA 0.081 4.531 4.460 -0.017 0.000 0.292 22 C C 2.532 177.545 174.990 0.038 0.000 1.359 22 C CA -0.123 58.750 59.018 -0.241 0.000 1.778 22 C CB 0.024 27.692 27.740 -0.121 0.000 2.180 22 C HN 0.468 nan 8.230 nan 0.000 0.509 23 E N 1.817 122.127 120.200 0.183 0.000 2.118 23 E HA -0.192 4.147 4.350 -0.017 0.000 0.195 23 E C 1.298 178.024 176.600 0.209 0.000 0.992 23 E CA 1.403 57.993 56.400 0.317 0.000 0.804 23 E CB -0.213 29.720 29.700 0.388 0.000 0.741 23 E HN 0.511 nan 8.360 nan 0.000 0.458 24 D N -1.027 119.427 120.400 0.091 0.000 2.348 24 D HA 0.002 4.632 4.640 -0.017 0.000 0.216 24 D C 0.756 177.072 176.300 0.027 0.000 0.970 24 D CA 1.102 55.139 54.000 0.062 0.000 0.889 24 D CB 0.083 40.884 40.800 0.002 0.000 0.912 24 D HN 0.341 nan 8.370 nan 0.000 0.524 25 G N 1.449 110.256 108.800 0.012 0.000 2.248 25 G HA2 -0.232 3.718 3.960 -0.017 0.000 0.263 25 G HA3 -0.232 3.718 3.960 -0.017 0.000 0.263 25 G C 0.535 175.390 174.900 -0.075 0.000 1.082 25 G CA 0.571 45.662 45.100 -0.014 0.000 0.863 25 G HN 0.388 nan 8.290 nan 0.000 0.495 26 L N -2.574 118.570 121.223 -0.132 0.000 3.184 26 L HA 0.719 5.049 4.340 -0.017 0.000 0.283 26 L C 0.589 177.346 176.870 -0.189 0.000 1.218 26 L CA -0.645 54.113 54.840 -0.136 0.000 1.028 26 L CB 0.220 42.207 42.059 -0.121 0.000 1.400 26 L HN 0.184 nan 8.230 nan 0.000 0.591 27 L N 2.213 123.279 121.223 -0.262 0.000 2.410 27 L HA 0.700 5.030 4.340 -0.017 0.000 0.273 27 L C 1.214 177.946 176.870 -0.231 0.000 1.144 27 L CA 1.503 56.138 54.840 -0.342 0.000 0.863 27 L CB 0.553 42.333 42.059 -0.465 0.000 1.140 27 L HN 0.517 nan 8.230 nan 0.000 0.463 28 G N 2.445 111.137 108.800 -0.181 0.000 3.079 28 G HA2 -0.416 3.534 3.960 -0.017 0.000 0.214 28 G HA3 -0.416 3.534 3.960 -0.017 0.000 0.214 28 G C 0.960 175.880 174.900 0.033 0.000 1.335 28 G CA 0.809 45.958 45.100 0.081 0.000 0.822 28 G HN 0.880 nan 8.290 nan 0.000 0.545 29 T N 0.032 114.574 114.554 -0.019 0.000 2.668 29 T HA 0.060 4.400 4.350 -0.017 0.000 0.262 29 T C 1.982 176.668 174.700 -0.025 0.000 1.045 29 T CA 2.268 64.357 62.100 -0.017 0.000 1.152 29 T CB -0.146 68.707 68.868 -0.026 0.000 0.864 29 T HN 0.509 nan 8.240 nan 0.000 0.419 30 E N -0.719 119.450 120.200 -0.052 0.000 2.330 30 E HA 0.305 4.645 4.350 -0.017 0.000 0.200 30 E C 0.152 176.707 176.600 -0.075 0.000 0.922 30 E CA 0.112 56.477 56.400 -0.058 0.000 0.935 30 E CB 0.808 30.467 29.700 -0.068 0.000 0.917 30 E HN 0.472 nan 8.360 nan 0.000 0.491 31 I N 1.776 122.286 120.570 -0.100 0.000 2.447 31 I HA 0.164 4.323 4.170 -0.017 0.000 0.287 31 I C -0.745 175.311 176.117 -0.101 0.000 1.023 31 I CA -0.594 60.638 61.300 -0.113 0.000 1.083 31 I CB 1.921 39.823 38.000 -0.164 0.000 1.245 31 I HN -0.151 nan 8.210 nan 0.000 0.434 32 D N 7.298 127.691 120.400 -0.011 0.000 2.443 32 D HA 0.188 4.817 4.640 -0.017 0.000 0.221 32 D C -0.640 175.717 176.300 0.094 0.000 1.097 32 D CA -0.359 53.709 54.000 0.113 0.000 0.865 32 D CB 1.637 42.547 40.800 0.184 0.000 1.034 32 D HN 0.115 nan 8.370 nan 0.000 0.511 33 V N 5.213 125.139 119.914 0.019 0.000 2.397 33 V HA -0.012 4.098 4.120 -0.017 0.000 0.262 33 V C 1.640 177.872 176.094 0.229 0.000 1.047 33 V CA -0.303 62.063 62.300 0.109 0.000 1.003 33 V CB 1.016 32.924 31.823 0.143 0.000 1.037 33 V HN 0.445 nan 8.190 nan 0.000 0.480 34 V N 4.286 124.298 119.914 0.163 0.000 2.302 34 V HA 0.206 4.315 4.120 -0.017 0.000 0.243 34 V C 0.988 177.124 176.094 0.070 0.000 1.036 34 V CA 1.728 64.107 62.300 0.131 0.000 1.020 34 V CB -0.017 31.884 31.823 0.129 0.000 0.657 34 V HN 0.919 nan 8.190 nan 0.000 0.453 35 A N -0.403 122.452 122.820 0.059 0.000 2.549 35 A HA 0.705 5.014 4.320 -0.017 0.000 0.297 35 A C -0.971 176.555 177.584 -0.097 0.000 1.061 35 A CA -0.200 51.814 52.037 -0.038 0.000 0.690 35 A CB 1.967 20.951 19.000 -0.027 0.000 1.287 35 A HN 0.522 nan 8.150 nan 0.000 0.402 36 V N -0.792 118.928 119.914 -0.323 0.000 3.019 36 V HA 0.963 5.072 4.120 -0.017 0.000 0.317 36 V C -0.451 175.426 176.094 -0.362 0.000 1.094 36 V CA -0.741 61.264 62.300 -0.491 0.000 1.000 36 V CB 1.400 32.403 31.823 -1.368 0.000 1.060 36 V HN 2.029 nan 8.190 nan 0.000 0.443 37 V N 1.788 121.606 119.914 -0.160 0.000 2.697 37 V HA 0.528 4.638 4.120 -0.017 0.000 0.296 37 V C -1.041 175.169 176.094 0.194 0.000 1.140 37 V CA -0.040 62.253 62.300 -0.011 0.000 0.921 37 V CB 1.158 32.991 31.823 0.016 0.000 1.036 37 V HN 1.220 nan 8.190 nan 0.000 0.438 38 D N 3.788 124.377 120.400 0.315 0.000 2.482 38 D HA 0.440 5.070 4.640 -0.017 0.000 0.223 38 D C 0.974 177.442 176.300 0.280 0.000 1.262 38 D CA -0.209 54.026 54.000 0.391 0.000 1.125 38 D CB 1.832 42.997 40.800 0.608 0.000 1.196 38 D HN 0.559 nan 8.370 nan 0.000 0.594 39 M N -0.141 119.611 119.600 0.254 0.000 2.557 39 M HA 0.059 4.529 4.480 -0.017 0.000 0.262 39 M C 0.732 177.134 176.300 0.170 0.000 1.168 39 M CA 0.261 55.662 55.300 0.168 0.000 1.194 39 M CB -0.293 32.377 32.600 0.117 0.000 1.311 39 M HN 0.214 nan 8.290 nan 0.000 0.489 40 N N -0.024 118.790 118.700 0.191 0.000 2.364 40 N HA 0.080 4.809 4.740 -0.017 0.000 0.264 40 N C 0.273 175.988 175.510 0.342 0.000 1.263 40 N CA -0.076 53.081 53.050 0.177 0.000 0.959 40 N CB 0.461 38.998 38.487 0.084 0.000 1.204 40 N HN -0.064 nan 8.380 nan 0.000 0.550 41 T N -2.479 112.254 114.554 0.298 0.000 3.288 41 T HA 0.096 4.436 4.350 -0.017 0.000 0.293 41 T C -0.602 174.329 174.700 0.385 0.000 1.008 41 T CA -0.567 61.760 62.100 0.378 0.000 0.929 41 T CB -0.721 68.248 68.868 0.168 0.000 1.152 41 T HN 0.511 nan 8.240 nan 0.000 0.517 42 D N 1.798 122.399 120.400 0.335 0.000 2.398 42 D HA 0.327 4.956 4.640 -0.017 0.000 0.250 42 D C 1.481 178.028 176.300 0.412 0.000 1.287 42 D CA 0.142 54.294 54.000 0.253 0.000 0.992 42 D CB 0.838 41.720 40.800 0.136 0.000 1.071 42 D HN 0.464 nan 8.370 nan 0.000 0.514 43 A N 3.940 126.985 122.820 0.376 0.000 1.948 43 A HA -0.248 4.061 4.320 -0.017 0.000 0.220 43 A C 2.018 179.802 177.584 0.333 0.000 1.177 43 A CA 1.615 53.880 52.037 0.380 0.000 0.636 43 A CB -0.305 18.808 19.000 0.188 0.000 0.815 43 A HN 0.555 nan 8.150 nan 0.000 0.449 44 E N -1.570 118.778 120.200 0.246 0.000 2.085 44 E HA -0.207 4.133 4.350 -0.017 0.000 0.194 44 E C 1.762 178.530 176.600 0.279 0.000 0.994 44 E CA 1.530 58.061 56.400 0.219 0.000 0.801 44 E CB -0.377 29.417 29.700 0.157 0.000 0.743 44 E HN 0.707 nan 8.360 nan 0.000 0.453 45 Y N -0.414 119.943 120.300 0.095 0.000 2.200 45 Y HA -0.133 4.407 4.550 -0.016 0.000 0.290 45 Y C 1.605 177.553 175.900 0.081 0.000 1.137 45 Y CA 1.347 59.469 58.100 0.037 0.000 1.163 45 Y CB -0.566 37.814 38.460 -0.133 0.000 0.988 45 Y HN 0.073 nan 8.280 nan 0.000 0.518 46 F N -0.116 119.884 119.950 0.083 0.000 2.095 46 F HA -0.234 4.282 4.527 -0.018 0.000 0.298 46 F C 2.649 178.470 175.800 0.035 0.000 1.104 46 F CA 1.520 59.533 58.000 0.022 0.000 1.232 46 F CB -0.930 38.149 39.000 0.132 0.000 0.987 46 F HN 0.112 nan 8.300 nan 0.000 0.475 47 A N -0.735 122.259 122.820 0.289 0.000 1.933 47 A HA -0.274 4.036 4.320 -0.017 0.000 0.218 47 A C 2.007 179.699 177.584 0.180 0.000 1.175 47 A CA 1.711 53.877 52.037 0.215 0.000 0.628 47 A CB -1.449 17.677 19.000 0.210 0.000 0.814 47 A HN 0.563 nan 8.150 nan 0.000 0.444 48 Y N 0.544 120.902 120.300 0.097 0.000 2.145 48 Y HA -0.245 4.295 4.550 -0.016 0.000 0.286 48 Y C 2.418 178.362 175.900 0.073 0.000 1.145 48 Y CA 2.307 60.486 58.100 0.132 0.000 1.148 48 Y CB -0.542 38.029 38.460 0.185 0.000 0.981 48 Y HN 0.428 nan 8.280 nan 0.000 0.507 49 Q N -0.330 119.350 119.800 -0.199 0.000 2.135 49 Q HA -0.212 4.117 4.340 -0.017 0.000 0.204 49 Q C 2.243 178.110 176.000 -0.221 0.000 0.981 49 Q CA 2.160 57.768 55.803 -0.324 0.000 0.856 49 Q CB -0.199 28.330 28.738 -0.350 0.000 0.902 49 Q HN 0.591 nan 8.270 nan 0.000 0.425 50 M N -0.652 118.878 119.600 -0.117 0.000 2.254 50 M HA -0.094 4.375 4.480 -0.017 0.000 0.265 50 M C 2.184 178.447 176.300 -0.062 0.000 1.066 50 M CA 1.104 56.350 55.300 -0.090 0.000 1.123 50 M CB -0.061 32.553 32.600 0.023 0.000 1.388 50 M HN 0.036 nan 8.290 nan 0.000 0.425 51 R N -0.282 120.145 120.500 -0.122 0.000 2.073 51 R HA -0.057 4.272 4.340 -0.017 0.000 0.229 51 R C -0.463 175.519 176.300 -0.530 0.000 1.120 51 R CA 1.023 56.930 56.100 -0.322 0.000 0.967 51 R CB 0.341 30.301 30.300 -0.567 0.000 0.862 51 R HN 0.180 nan 8.270 nan 0.000 0.436 52 Y N 0.014 120.236 120.300 -0.129 0.000 2.341 52 Y HA 0.350 4.889 4.550 -0.017 0.000 0.338 52 Y C -0.766 175.050 175.900 -0.139 0.000 0.965 52 Y CA -1.399 56.616 58.100 -0.142 0.000 1.108 52 Y CB 1.642 39.967 38.460 -0.225 0.000 1.180 52 Y HN -0.057 nan 8.280 nan 0.000 0.458 53 D N 1.649 122.104 120.400 0.092 0.000 2.757 53 D HA 0.182 4.812 4.640 -0.017 0.000 0.249 53 D C 0.260 176.585 176.300 0.042 0.000 1.168 53 D CA -0.178 53.857 54.000 0.058 0.000 0.870 53 D CB 2.248 43.104 40.800 0.093 0.000 1.411 53 D HN 0.609 nan 8.370 nan 0.000 0.525 54 T N 1.978 116.544 114.554 0.020 0.000 2.759 54 T HA -0.083 4.256 4.350 -0.017 0.000 0.269 54 T C 1.795 176.457 174.700 -0.064 0.000 1.042 54 T CA 1.007 63.103 62.100 -0.006 0.000 1.140 54 T CB 0.325 69.198 68.868 0.007 0.000 0.864 54 T HN 0.289 nan 8.240 nan 0.000 0.455 55 V N 0.211 120.047 119.914 -0.129 0.000 2.492 55 V HA 0.010 4.120 4.120 -0.017 0.000 0.241 55 V C 1.947 177.789 176.094 -0.421 0.000 1.041 55 V CA 0.958 63.064 62.300 -0.323 0.000 1.057 55 V CB -0.327 31.199 31.823 -0.494 0.000 0.711 55 V HN 0.515 nan 8.190 nan 0.000 0.468 56 H N 0.120 119.128 119.070 -0.104 0.000 2.539 56 H HA 0.400 4.944 4.556 -0.019 0.000 0.269 56 H C 1.343 176.586 175.328 -0.141 0.000 0.980 56 H CA 0.873 56.802 56.048 -0.199 0.000 1.152 56 H CB 0.296 29.892 29.762 -0.277 0.000 1.407 56 H HN 0.493 nan 8.280 nan 0.000 0.564 57 G N 1.506 110.308 108.800 0.002 0.000 2.584 57 G HA2 -0.273 3.677 3.960 -0.017 0.000 0.229 57 G HA3 -0.273 3.677 3.960 -0.017 0.000 0.229 57 G C -0.678 174.266 174.900 0.072 0.000 1.320 57 G CA -0.678 44.436 45.100 0.024 0.000 0.891 57 G HN 0.220 nan 8.290 nan 0.000 0.573 58 K N -0.431 120.012 120.400 0.072 0.000 2.276 58 K HA 0.554 4.864 4.320 -0.017 0.000 0.283 58 K C 0.193 176.863 176.600 0.118 0.000 1.044 58 K CA -0.409 55.918 56.287 0.067 0.000 0.944 58 K CB 0.508 33.036 32.500 0.047 0.000 1.012 58 K HN 0.472 nan 8.250 nan 0.000 0.472 59 F N 2.689 122.602 119.950 -0.061 0.000 2.538 59 F HA 0.026 4.541 4.527 -0.020 0.000 0.371 59 F C 0.780 176.558 175.800 -0.037 0.000 1.087 59 F CA -0.298 57.702 58.000 0.000 0.000 1.250 59 F CB 0.630 39.656 39.000 0.044 0.000 1.110 59 F HN 0.521 nan 8.300 nan 0.000 0.570 60 K N 4.461 124.657 120.400 -0.340 0.000 2.486 60 K HA -0.008 4.302 4.320 -0.017 0.000 0.194 60 K C -0.868 175.200 176.600 -0.886 0.000 1.033 60 K CA 0.713 56.665 56.287 -0.559 0.000 1.004 60 K CB -0.004 32.180 32.500 -0.527 0.000 0.798 60 K HN 0.471 nan 8.250 nan 0.000 0.495 61 Y N 0.528 120.267 120.300 -0.935 0.000 2.393 61 Y HA 0.225 4.764 4.550 -0.019 0.000 0.341 61 Y C -0.005 175.653 175.900 -0.402 0.000 0.988 61 Y CA -1.475 56.244 58.100 -0.635 0.000 1.078 61 Y CB 1.385 39.450 38.460 -0.658 0.000 1.203 61 Y HN -0.153 nan 8.280 nan 0.000 0.453 62 E N 1.873 122.056 120.200 -0.028 0.000 2.344 62 E HA 0.359 4.698 4.350 -0.017 0.000 0.270 62 E C -1.358 175.300 176.600 0.097 0.000 1.021 62 E CA -0.106 56.309 56.400 0.024 0.000 0.887 62 E CB 0.632 30.348 29.700 0.027 0.000 0.997 62 E HN 0.400 nan 8.360 nan 0.000 0.429 63 V N 4.510 124.500 119.914 0.126 0.000 2.513 63 V HA 0.501 4.610 4.120 -0.017 0.000 0.299 63 V C 0.057 176.228 176.094 0.127 0.000 1.035 63 V CA -0.664 61.735 62.300 0.166 0.000 0.889 63 V CB 1.890 33.848 31.823 0.224 0.000 0.988 63 V HN 0.800 nan 8.190 nan 0.000 0.440 64 T N 2.106 116.731 114.554 0.117 0.000 2.907 64 T HA 0.754 5.094 4.350 -0.017 0.000 0.290 64 T C -0.213 174.546 174.700 0.097 0.000 1.066 64 T CA -0.662 61.497 62.100 0.099 0.000 1.012 64 T CB 2.106 71.022 68.868 0.079 0.000 1.184 64 T HN 0.874 nan 8.240 nan 0.000 0.522 65 T N -0.857 113.750 114.554 0.088 0.000 2.893 65 T HA 0.825 5.165 4.350 -0.017 0.000 0.293 65 T C -0.404 174.333 174.700 0.061 0.000 1.027 65 T CA -0.746 61.403 62.100 0.080 0.000 0.988 65 T CB 1.701 70.630 68.868 0.102 0.000 1.043 65 T HN 0.857 nan 8.240 nan 0.000 0.461 66 T N -0.405 114.177 114.554 0.048 0.000 2.804 66 T HA 0.677 5.017 4.350 -0.017 0.000 0.290 66 T C -0.794 173.923 174.700 0.029 0.000 1.099 66 T CA -1.192 60.929 62.100 0.036 0.000 1.011 66 T CB 1.441 70.324 68.868 0.026 0.000 1.291 66 T HN 0.705 nan 8.240 nan 0.000 0.523 67 K N 0.557 120.970 120.400 0.022 0.000 2.098 67 K HA 0.514 4.823 4.320 -0.017 0.000 0.258 67 K C 1.182 177.785 176.600 0.005 0.000 0.973 67 K CA -0.372 55.924 56.287 0.015 0.000 0.898 67 K CB 1.382 33.891 32.500 0.015 0.000 1.057 67 K HN 0.751 nan 8.250 nan 0.000 0.447 68 S N -0.493 115.207 115.700 -0.001 0.000 2.441 68 S HA -0.012 4.448 4.470 -0.017 0.000 0.224 68 S C 0.561 175.157 174.600 -0.007 0.000 1.043 68 S CA 0.037 58.232 58.200 -0.009 0.000 0.948 68 S CB 0.045 63.234 63.200 -0.017 0.000 0.810 68 S HN 0.553 nan 8.310 nan 0.000 0.504 69 S N 0.564 116.262 115.700 -0.004 0.000 2.541 69 S HA 0.565 5.025 4.470 -0.017 0.000 0.271 69 S C -2.693 171.908 174.600 0.001 0.000 1.133 69 S CA -1.201 56.997 58.200 -0.003 0.000 0.876 69 S CB 1.670 64.866 63.200 -0.006 0.000 1.105 69 S HN 0.034 nan 8.310 nan 0.000 0.470 70 P HA -0.076 nan 4.420 nan 0.000 0.225 70 P C 1.521 178.823 177.300 0.004 0.000 1.148 70 P CA 1.308 64.410 63.100 0.004 0.000 0.779 70 P CB -0.227 31.475 31.700 0.003 0.000 0.780 71 S N -1.168 114.533 115.700 0.002 0.000 2.423 71 S HA -0.023 4.437 4.470 -0.017 0.000 0.231 71 S C 1.074 175.676 174.600 0.003 0.000 1.014 71 S CA 0.319 58.520 58.200 0.001 0.000 0.965 71 S CB -1.162 62.037 63.200 -0.001 0.000 0.785 71 S HN -0.050 nan 8.310 nan 0.000 0.495 72 V N 1.942 121.859 119.914 0.005 0.000 2.686 72 V HA 0.595 4.705 4.120 -0.017 0.000 0.295 72 V C 1.650 177.751 176.094 0.013 0.000 1.057 72 V CA -0.099 62.206 62.300 0.008 0.000 1.012 72 V CB 0.877 32.706 31.823 0.010 0.000 1.006 72 V HN 0.452 nan 8.190 nan 0.000 0.477 73 A N 4.677 127.506 122.820 0.014 0.000 1.852 73 A HA -0.139 4.171 4.320 -0.017 0.000 0.217 73 A C 1.252 178.850 177.584 0.022 0.000 1.215 73 A CA 1.713 53.760 52.037 0.016 0.000 0.641 73 A CB -0.144 18.865 19.000 0.015 0.000 0.838 73 A HN 0.716 nan 8.150 nan 0.000 0.450 74 K N -0.691 119.727 120.400 0.030 0.000 2.352 74 K HA 0.358 4.667 4.320 -0.017 0.000 0.240 74 K C -1.295 175.334 176.600 0.048 0.000 1.017 74 K CA -0.824 55.487 56.287 0.040 0.000 0.851 74 K CB 0.912 33.439 32.500 0.047 0.000 1.261 74 K HN 0.256 nan 8.250 nan 0.000 0.451 75 D N 1.527 121.961 120.400 0.056 0.000 2.429 75 D HA -0.083 4.546 4.640 -0.017 0.000 0.233 75 D C 0.089 176.431 176.300 0.070 0.000 1.202 75 D CA 0.977 55.012 54.000 0.059 0.000 0.879 75 D CB 0.405 41.247 40.800 0.069 0.000 1.212 75 D HN 0.576 nan 8.370 nan 0.000 0.465 76 D N -2.239 118.189 120.400 0.047 0.000 2.704 76 D HA 0.064 4.693 4.640 -0.017 0.000 0.291 76 D C -0.761 175.533 176.300 -0.011 0.000 1.610 76 D CA -0.348 53.672 54.000 0.033 0.000 0.807 76 D CB -0.358 40.453 40.800 0.019 0.000 1.233 76 D HN 0.115 nan 8.370 nan 0.000 0.445 77 T N 0.832 115.387 114.554 0.002 0.000 2.928 77 T HA 0.494 4.834 4.350 -0.017 0.000 0.296 77 T C -0.247 174.453 174.700 0.000 0.000 1.000 77 T CA -0.557 61.531 62.100 -0.021 0.000 0.989 77 T CB 1.712 70.572 68.868 -0.013 0.000 1.005 77 T HN 0.030 nan 8.240 nan 0.000 0.442 78 L N 2.530 123.736 121.223 -0.028 0.000 2.357 78 L HA 0.739 5.068 4.340 -0.017 0.000 0.273 78 L C -0.402 176.502 176.870 0.057 0.000 1.080 78 L CA -0.993 53.853 54.840 0.010 0.000 0.803 78 L CB 1.200 43.223 42.059 -0.061 0.000 1.174 78 L HN 0.321 nan 8.230 nan 0.000 0.443 79 V N 3.597 123.567 119.914 0.093 0.000 2.409 79 V HA 0.363 4.472 4.120 -0.017 0.000 0.290 79 V C -0.413 175.771 176.094 0.150 0.000 1.017 79 V CA -0.517 61.851 62.300 0.112 0.000 0.841 79 V CB 1.898 33.769 31.823 0.080 0.000 1.003 79 V HN 0.430 nan 8.190 nan 0.000 0.426 80 V N 4.657 124.685 119.914 0.189 0.000 2.376 80 V HA 0.466 4.576 4.120 -0.017 0.000 0.287 80 V C 0.212 176.369 176.094 0.104 0.000 1.015 80 V CA -0.806 61.605 62.300 0.187 0.000 0.834 80 V CB 1.253 33.265 31.823 0.315 0.000 1.001 80 V HN 0.967 nan 8.190 nan 0.000 0.428 81 N N 4.045 122.787 118.700 0.070 0.000 2.740 81 N HA -0.206 4.523 4.740 -0.017 0.000 0.248 81 N C 1.220 176.768 175.510 0.064 0.000 1.062 81 N CA 1.809 54.885 53.050 0.043 0.000 0.704 81 N CB -1.155 37.306 38.487 -0.042 0.000 0.968 81 N HN 1.478 nan 8.380 nan 0.000 0.547 82 G N -1.579 107.266 108.800 0.075 0.000 2.267 82 G HA2 -0.392 3.557 3.960 -0.017 0.000 0.257 82 G HA3 -0.392 3.557 3.960 -0.017 0.000 0.257 82 G C -0.085 174.855 174.900 0.067 0.000 0.998 82 G CA 0.581 45.717 45.100 0.059 0.000 0.620 82 G HN 0.770 nan 8.290 nan 0.000 0.529 83 H N 2.009 121.090 119.070 0.018 0.000 2.767 83 H HA 0.468 5.015 4.556 -0.016 0.000 0.316 83 H C 0.536 175.888 175.328 0.040 0.000 1.059 83 H CA 0.022 56.084 56.048 0.023 0.000 1.461 83 H CB 0.346 30.118 29.762 0.016 0.000 1.475 83 H HN 0.390 nan 8.280 nan 0.000 0.531 84 R N 5.301 125.750 120.500 -0.087 0.000 2.312 84 R HA 0.425 4.755 4.340 -0.017 0.000 0.311 84 R C -0.438 175.898 176.300 0.060 0.000 1.004 84 R CA -0.642 55.457 56.100 -0.001 0.000 0.902 84 R CB 1.095 31.358 30.300 -0.060 0.000 1.073 84 R HN 0.464 nan 8.270 nan 0.000 0.457 85 I N 3.474 124.082 120.570 0.063 0.000 2.466 85 I HA 0.209 4.369 4.170 -0.017 0.000 0.289 85 I C -0.784 175.280 176.117 -0.089 0.000 1.026 85 I CA -0.904 60.404 61.300 0.013 0.000 1.078 85 I CB 1.855 39.845 38.000 -0.017 0.000 1.249 85 I HN 0.326 nan 8.210 nan 0.000 0.429 86 L N 6.341 127.506 121.223 -0.097 0.000 2.375 86 L HA 0.432 4.761 4.340 -0.017 0.000 0.271 86 L C -0.616 176.127 176.870 -0.212 0.000 1.107 86 L CA 0.256 55.023 54.840 -0.122 0.000 0.806 86 L CB 1.016 43.023 42.059 -0.086 0.000 1.146 86 L HN 0.705 nan 8.230 nan 0.000 0.447 87 C N 5.416 124.590 119.300 -0.209 0.000 2.170 87 C HA 0.446 4.895 4.460 -0.017 0.000 0.339 87 C C 0.186 175.081 174.990 -0.159 0.000 1.056 87 C CA -1.260 57.589 59.018 -0.282 0.000 1.535 87 C CB -0.962 26.587 27.740 -0.318 0.000 1.785 87 C HN 0.596 nan 8.230 nan 0.000 0.440 88 V N 0.716 120.529 119.914 -0.169 0.000 2.924 88 V HA 0.338 4.448 4.120 -0.017 0.000 0.305 88 V C 0.253 176.295 176.094 -0.087 0.000 1.073 88 V CA -0.583 61.633 62.300 -0.141 0.000 1.098 88 V CB 0.594 32.285 31.823 -0.221 0.000 1.000 88 V HN 0.738 nan 8.190 nan 0.000 0.484 89 K N 2.204 122.567 120.400 -0.062 0.000 2.249 89 K HA 0.603 4.913 4.320 -0.017 0.000 0.280 89 K C 0.258 176.841 176.600 -0.028 0.000 1.033 89 K CA -0.066 56.213 56.287 -0.013 0.000 0.946 89 K CB 1.083 33.581 32.500 -0.005 0.000 1.005 89 K HN 1.095 nan 8.250 nan 0.000 0.469 90 A N 3.490 126.327 122.820 0.027 0.000 2.386 90 A HA 0.158 4.467 4.320 -0.017 0.000 0.248 90 A C -0.429 177.176 177.584 0.035 0.000 1.082 90 A CA -0.253 51.811 52.037 0.045 0.000 0.789 90 A CB 0.566 19.628 19.000 0.104 0.000 1.025 90 A HN 0.684 nan 8.150 nan 0.000 0.490 91 Q N -0.172 119.654 119.800 0.044 0.000 2.248 91 Q HA 0.300 4.629 4.340 -0.017 0.000 0.263 91 Q C 0.839 176.909 176.000 0.116 0.000 1.007 91 Q CA -0.668 55.163 55.803 0.046 0.000 0.877 91 Q CB 1.815 30.552 28.738 -0.002 0.000 1.315 91 Q HN 0.882 nan 8.270 nan 0.000 0.454 92 R N 0.994 121.556 120.500 0.102 0.000 2.148 92 R HA -0.017 4.312 4.340 -0.017 0.000 0.227 92 R C 0.268 176.675 176.300 0.180 0.000 1.103 92 R CA 0.805 56.994 56.100 0.149 0.000 0.983 92 R CB 0.354 30.712 30.300 0.097 0.000 0.874 92 R HN 0.489 nan 8.270 nan 0.000 0.451 93 N N -0.456 118.287 118.700 0.071 0.000 2.354 93 N HA 0.147 4.877 4.740 -0.017 0.000 0.287 93 N C -2.381 173.071 175.510 -0.096 0.000 1.016 93 N CA -1.887 51.140 53.050 -0.037 0.000 0.871 93 N CB 2.255 40.721 38.487 -0.035 0.000 1.299 93 N HN -0.192 nan 8.380 nan 0.000 0.482 94 P HA -0.047 nan 4.420 nan 0.000 0.221 94 P C 0.815 178.034 177.300 -0.134 0.000 1.145 94 P CA 0.875 63.820 63.100 -0.259 0.000 0.795 94 P CB 0.287 31.712 31.700 -0.459 0.000 0.775 95 A N -0.171 122.590 122.820 -0.098 0.000 1.929 95 A HA -0.156 4.154 4.320 -0.017 0.000 0.216 95 A C 1.869 179.436 177.584 -0.028 0.000 1.176 95 A CA 1.616 53.631 52.037 -0.036 0.000 0.628 95 A CB -1.130 17.850 19.000 -0.034 0.000 0.816 95 A HN 0.063 nan 8.150 nan 0.000 0.444 96 D N -0.616 119.757 120.400 -0.045 0.000 2.219 96 D HA -0.014 4.615 4.640 -0.017 0.000 0.205 96 D C 0.494 176.746 176.300 -0.079 0.000 0.970 96 D CA 0.309 54.281 54.000 -0.047 0.000 0.851 96 D CB -0.372 40.406 40.800 -0.036 0.000 0.943 96 D HN 0.289 nan 8.370 nan 0.000 0.488 97 L N 2.467 123.624 121.223 -0.110 0.000 2.513 97 L HA 0.116 4.446 4.340 -0.017 0.000 0.272 97 L C -2.175 174.515 176.870 -0.301 0.000 1.187 97 L CA -1.043 53.651 54.840 -0.243 0.000 0.895 97 L CB 0.331 42.224 42.059 -0.278 0.000 1.147 97 L HN -0.154 nan 8.230 nan 0.000 0.483 98 P HA 0.116 nan 4.420 nan 0.000 0.251 98 P C -0.379 176.761 177.300 -0.266 0.000 1.718 98 P CA -0.084 62.883 63.100 -0.223 0.000 1.119 98 P CB -0.049 31.552 31.700 -0.165 0.000 1.762 99 W N 2.404 123.692 121.300 -0.018 0.000 2.481 99 W HA 0.094 4.744 4.660 -0.017 0.000 0.293 99 W C 2.481 178.998 176.519 -0.003 0.000 1.201 99 W CA 0.969 58.314 57.345 -0.001 0.000 1.328 99 W CB -0.823 28.647 29.460 0.016 0.000 1.112 99 W HN 0.259 nan 8.180 nan 0.000 0.546 100 G N 0.934 109.856 108.800 0.204 0.000 2.421 100 G HA2 -0.245 3.705 3.960 -0.017 0.000 0.216 100 G HA3 -0.245 3.705 3.960 -0.017 0.000 0.216 100 G C 1.397 176.337 174.900 0.066 0.000 1.171 100 G CA 1.002 46.168 45.100 0.111 0.000 0.775 100 G HN 0.180 nan 8.290 nan 0.000 0.543 101 K N -0.424 119.997 120.400 0.035 0.000 2.152 101 K HA -0.004 4.305 4.320 -0.017 0.000 0.206 101 K C 2.231 178.837 176.600 0.010 0.000 1.048 101 K CA 0.717 57.008 56.287 0.007 0.000 0.933 101 K CB -0.184 32.303 32.500 -0.021 0.000 0.721 101 K HN 0.204 nan 8.250 nan 0.000 0.447 102 L N -0.432 120.803 121.223 0.020 0.000 2.418 102 L HA 0.088 4.417 4.340 -0.017 0.000 0.218 102 L C 0.879 177.794 176.870 0.075 0.000 1.125 102 L CA 0.825 55.684 54.840 0.032 0.000 0.835 102 L CB -0.010 42.057 42.059 0.014 0.000 0.953 102 L HN 0.408 nan 8.230 nan 0.000 0.454 103 G N 0.142 108.998 108.800 0.094 0.000 2.289 103 G HA2 -0.194 3.756 3.960 -0.017 0.000 0.280 103 G HA3 -0.194 3.756 3.960 -0.017 0.000 0.280 103 G C -0.210 174.762 174.900 0.120 0.000 1.089 103 G CA 0.116 45.269 45.100 0.088 0.000 0.939 103 G HN 0.081 nan 8.290 nan 0.000 0.499 104 V N 0.028 120.052 119.914 0.184 0.000 2.398 104 V HA 0.504 4.614 4.120 -0.017 0.000 0.286 104 V C 1.053 177.192 176.094 0.075 0.000 1.026 104 V CA 0.191 62.608 62.300 0.194 0.000 0.868 104 V CB 1.490 33.559 31.823 0.410 0.000 0.982 104 V HN 0.692 nan 8.190 nan 0.000 0.443 105 E N 3.667 123.873 120.200 0.010 0.000 2.094 105 E HA 0.071 4.411 4.350 -0.017 0.000 0.193 105 E C -0.351 176.086 176.600 -0.273 0.000 0.950 105 E CA 0.070 56.382 56.400 -0.147 0.000 0.842 105 E CB 0.024 29.612 29.700 -0.187 0.000 0.816 105 E HN 0.573 nan 8.360 nan 0.000 0.465 106 Y N 1.846 122.093 120.300 -0.089 0.000 2.383 106 Y HA 0.374 4.914 4.550 -0.016 0.000 0.344 106 Y C -0.273 175.506 175.900 -0.202 0.000 0.986 106 Y CA -0.748 57.275 58.100 -0.128 0.000 1.175 106 Y CB 1.648 40.053 38.460 -0.091 0.000 1.152 106 Y HN -0.065 nan 8.280 nan 0.000 0.511 107 V N 6.539 126.340 119.914 -0.189 0.000 2.417 107 V HA 0.490 4.600 4.120 -0.017 0.000 0.291 107 V C -0.478 175.491 176.094 -0.209 0.000 1.024 107 V CA -0.914 61.181 62.300 -0.342 0.000 0.861 107 V CB 1.023 32.381 31.823 -0.776 0.000 0.985 107 V HN 0.654 nan 8.190 nan 0.000 0.436 108 I N 5.802 126.308 120.570 -0.107 0.000 2.291 108 I HA 0.327 4.486 4.170 -0.017 0.000 0.292 108 I C 0.075 176.178 176.117 -0.023 0.000 1.064 108 I CA -0.232 61.035 61.300 -0.054 0.000 1.269 108 I CB 1.164 39.161 38.000 -0.005 0.000 1.418 108 I HN 0.659 nan 8.210 nan 0.000 0.485 109 E N 5.514 125.667 120.200 -0.078 0.000 2.070 109 E HA 0.148 4.488 4.350 -0.017 0.000 0.282 109 E C 0.213 176.854 176.600 0.069 0.000 1.104 109 E CA -0.200 56.191 56.400 -0.015 0.000 0.876 109 E CB 0.537 30.163 29.700 -0.125 0.000 1.055 109 E HN 0.559 nan 8.360 nan 0.000 0.401 110 S N 1.185 116.955 115.700 0.117 0.000 2.952 110 S HA 0.019 4.479 4.470 -0.017 0.000 0.251 110 S C 1.205 175.857 174.600 0.086 0.000 1.021 110 S CA 0.075 58.338 58.200 0.105 0.000 1.067 110 S CB -0.173 63.097 63.200 0.116 0.000 1.002 110 S HN 0.505 nan 8.310 nan 0.000 0.574 111 T N -1.179 113.417 114.554 0.070 0.000 2.812 111 T HA 0.330 4.670 4.350 -0.017 0.000 0.264 111 T C 1.907 176.568 174.700 -0.065 0.000 1.042 111 T CA 1.481 63.574 62.100 -0.013 0.000 1.140 111 T CB -0.891 67.899 68.868 -0.131 0.000 0.870 111 T HN 1.434 nan 8.240 nan 0.000 0.445 112 G N 0.529 109.290 108.800 -0.065 0.000 2.175 112 G HA2 -0.163 3.787 3.960 -0.017 0.000 0.244 112 G HA3 -0.163 3.787 3.960 -0.017 0.000 0.244 112 G C 0.501 175.341 174.900 -0.101 0.000 0.982 112 G CA 0.277 45.347 45.100 -0.050 0.000 0.641 112 G HN 0.511 nan 8.290 nan 0.000 0.527 113 L N -0.565 120.492 121.223 -0.276 0.000 2.638 113 L HA 0.546 4.876 4.340 -0.017 0.000 0.232 113 L C 0.664 177.426 176.870 -0.180 0.000 1.099 113 L CA 0.434 55.070 54.840 -0.340 0.000 0.883 113 L CB 0.038 41.747 42.059 -0.585 0.000 1.136 113 L HN 0.159 nan 8.230 nan 0.000 0.492 114 F N -0.981 119.026 119.950 0.094 0.000 2.701 114 F HA 0.336 4.853 4.527 -0.018 0.000 0.315 114 F C 1.608 177.451 175.800 0.073 0.000 1.277 114 F CA -0.635 57.424 58.000 0.098 0.000 1.180 114 F CB -0.800 38.290 39.000 0.151 0.000 1.273 114 F HN -0.194 nan 8.300 nan 0.000 0.532 115 T N 0.052 114.729 114.554 0.205 0.000 2.985 115 T HA 0.125 4.465 4.350 -0.017 0.000 0.266 115 T C 1.307 176.074 174.700 0.111 0.000 1.076 115 T CA 0.635 62.809 62.100 0.123 0.000 1.135 115 T CB -0.018 68.895 68.868 0.075 0.000 0.890 115 T HN 0.338 nan 8.240 nan 0.000 0.480 116 A N 1.739 124.635 122.820 0.126 0.000 2.488 116 A HA 0.211 4.520 4.320 -0.017 0.000 0.249 116 A C 1.566 179.203 177.584 0.089 0.000 1.083 116 A CA -0.110 51.984 52.037 0.095 0.000 0.768 116 A CB 0.196 19.251 19.000 0.092 0.000 1.017 116 A HN 0.335 nan 8.150 nan 0.000 0.496 117 K N 2.399 122.838 120.400 0.064 0.000 2.032 117 K HA -0.200 4.109 4.320 -0.017 0.000 0.209 117 K C 2.029 178.661 176.600 0.052 0.000 1.048 117 K CA 1.682 58.002 56.287 0.056 0.000 0.927 117 K CB -0.239 32.289 32.500 0.046 0.000 0.712 117 K HN 0.811 nan 8.250 nan 0.000 0.441 118 A N 0.988 123.834 122.820 0.044 0.000 1.908 118 A HA -0.128 4.182 4.320 -0.017 0.000 0.218 118 A C 2.305 179.899 177.584 0.018 0.000 1.181 118 A CA 2.008 54.065 52.037 0.032 0.000 0.627 118 A CB -0.748 18.269 19.000 0.029 0.000 0.818 118 A HN 0.498 nan 8.150 nan 0.000 0.445 119 A N -0.531 122.302 122.820 0.021 0.000 1.969 119 A HA 0.266 4.576 4.320 -0.017 0.000 0.218 119 A C 2.333 179.871 177.584 -0.077 0.000 1.169 119 A CA 1.753 53.768 52.037 -0.038 0.000 0.635 119 A CB -0.705 18.311 19.000 0.026 0.000 0.810 119 A HN 1.050 nan 8.150 nan 0.000 0.445 120 A N -0.566 122.282 122.820 0.046 0.000 2.169 120 A HA 0.055 4.364 4.320 -0.017 0.000 0.212 120 A C 1.703 179.350 177.584 0.106 0.000 1.153 120 A CA 0.937 53.042 52.037 0.113 0.000 0.756 120 A CB -0.308 18.758 19.000 0.110 0.000 0.813 120 A HN 0.595 nan 8.150 nan 0.000 0.471 121 E N -0.244 119.992 120.200 0.061 0.000 2.274 121 E HA -0.085 4.255 4.350 -0.017 0.000 0.194 121 E C 2.021 178.656 176.600 0.059 0.000 0.996 121 E CA 0.449 56.884 56.400 0.059 0.000 0.840 121 E CB -0.220 29.508 29.700 0.047 0.000 0.772 121 E HN 0.636 nan 8.360 nan 0.000 0.491 122 G N 1.051 109.870 108.800 0.031 0.000 2.469 122 G HA2 -0.301 3.649 3.960 -0.017 0.000 0.220 122 G HA3 -0.301 3.649 3.960 -0.017 0.000 0.220 122 G C 1.207 176.131 174.900 0.039 0.000 1.136 122 G CA 0.832 45.928 45.100 -0.008 0.000 0.759 122 G HN 0.386 nan 8.290 nan 0.000 0.562 123 H N -0.156 118.915 119.070 0.001 0.000 2.394 123 H HA -0.083 4.463 4.556 -0.017 0.000 0.297 123 H C 2.657 177.966 175.328 -0.030 0.000 1.113 123 H CA 1.407 57.450 56.048 -0.008 0.000 1.277 123 H CB 0.035 29.688 29.762 -0.182 0.000 1.370 123 H HN 0.292 nan 8.280 nan 0.000 0.506 124 L N 0.301 121.571 121.223 0.077 0.000 2.044 124 L HA -0.115 4.215 4.340 -0.017 0.000 0.205 124 L C 2.706 179.596 176.870 0.034 0.000 1.075 124 L CA 1.239 56.090 54.840 0.018 0.000 0.747 124 L CB -0.284 41.770 42.059 -0.009 0.000 0.903 124 L HN 0.056 nan 8.230 nan 0.000 0.435 125 R N -0.498 120.025 120.500 0.038 0.000 2.120 125 R HA -0.087 4.243 4.340 -0.017 0.000 0.234 125 R C 2.211 178.542 176.300 0.052 0.000 1.123 125 R CA 1.112 57.230 56.100 0.030 0.000 0.975 125 R CB -0.832 29.478 30.300 0.016 0.000 0.866 125 R HN 0.460 nan 8.270 nan 0.000 0.446 126 G N -0.543 108.316 108.800 0.098 0.000 2.509 126 G HA2 0.002 3.951 3.960 -0.017 0.000 0.218 126 G HA3 0.002 3.951 3.960 -0.017 0.000 0.218 126 G C 0.876 175.888 174.900 0.187 0.000 1.124 126 G CA 0.794 45.983 45.100 0.149 0.000 0.776 126 G HN 0.516 nan 8.290 nan 0.000 0.547 127 G N -2.122 106.778 108.800 0.167 0.000 2.173 127 G HA2 0.291 4.240 3.960 -0.017 0.000 0.142 127 G HA3 0.291 4.240 3.960 -0.017 0.000 0.142 127 G C 0.203 175.177 174.900 0.124 0.000 1.019 127 G CA 0.103 45.281 45.100 0.131 0.000 0.699 127 G HN 1.125 nan 8.290 nan 0.000 0.495 128 A N -0.332 122.540 122.820 0.086 0.000 2.282 128 A HA 0.918 5.228 4.320 -0.017 0.000 0.319 128 A C 0.895 178.412 177.584 -0.112 0.000 1.121 128 A CA 0.368 52.373 52.037 -0.054 0.000 0.836 128 A CB 1.182 20.011 19.000 -0.286 0.000 1.146 128 A HN 0.290 nan 8.150 nan 0.000 0.494 129 R N 0.081 120.475 120.500 -0.176 0.000 2.023 129 R HA 0.138 4.468 4.340 -0.017 0.000 0.217 129 R C -0.019 176.149 176.300 -0.220 0.000 1.255 129 R CA 0.776 56.747 56.100 -0.215 0.000 0.981 129 R CB -0.068 30.067 30.300 -0.276 0.000 0.853 129 R HN 0.605 nan 8.270 nan 0.000 0.463 130 K N 0.971 121.189 120.400 -0.302 0.000 2.130 130 K HA 0.351 4.661 4.320 -0.017 0.000 0.268 130 K C -0.944 175.554 176.600 -0.169 0.000 0.983 130 K CA -0.466 55.696 56.287 -0.208 0.000 0.893 130 K CB 2.300 34.611 32.500 -0.316 0.000 1.066 130 K HN -0.006 nan 8.250 nan 0.000 0.450 131 V N 1.621 121.478 119.914 -0.094 0.000 2.680 131 V HA 0.431 4.541 4.120 -0.017 0.000 0.309 131 V C -0.508 175.537 176.094 -0.081 0.000 1.052 131 V CA -1.028 61.183 62.300 -0.148 0.000 0.908 131 V CB 2.259 33.969 31.823 -0.189 0.000 1.001 131 V HN 0.414 nan 8.190 nan 0.000 0.431 132 V N 5.040 124.893 119.914 -0.100 0.000 2.409 132 V HA 0.448 4.558 4.120 -0.017 0.000 0.290 132 V C -0.190 175.869 176.094 -0.060 0.000 1.017 132 V CA -0.338 61.919 62.300 -0.071 0.000 0.841 132 V CB 1.638 33.415 31.823 -0.076 0.000 1.003 132 V HN 0.678 nan 8.190 nan 0.000 0.426 133 I N 4.099 124.652 120.570 -0.028 0.000 2.416 133 I HA 0.163 4.322 4.170 -0.017 0.000 0.288 133 I C 1.090 177.242 176.117 0.058 0.000 1.051 133 I CA 0.162 61.470 61.300 0.012 0.000 1.375 133 I CB 1.623 39.640 38.000 0.028 0.000 1.407 133 I HN 0.724 nan 8.210 nan 0.000 0.516 134 S N 5.059 120.818 115.700 0.097 0.000 2.849 134 S HA 0.644 5.104 4.470 -0.017 0.000 0.244 134 S C 0.028 174.776 174.600 0.248 0.000 1.297 134 S CA -0.421 57.912 58.200 0.221 0.000 1.241 134 S CB -0.155 63.175 63.200 0.216 0.000 0.958 134 S HN 0.778 nan 8.310 nan 0.000 0.489 135 A N 0.844 123.763 122.820 0.165 0.000 2.544 135 A HA 0.754 5.063 4.320 -0.017 0.000 0.291 135 A C -3.401 174.223 177.584 0.066 0.000 1.055 135 A CA -1.477 50.607 52.037 0.077 0.000 0.651 135 A CB 0.034 19.055 19.000 0.035 0.000 1.296 135 A HN 0.294 nan 8.150 nan 0.000 0.431 136 P HA 0.494 nan 4.420 nan 0.000 0.271 136 P C -0.426 176.891 177.300 0.029 0.000 1.218 136 P CA 0.313 63.429 63.100 0.026 0.000 0.780 136 P CB 1.128 32.833 31.700 0.008 0.000 0.901 137 A N 1.959 124.795 122.820 0.027 0.000 2.386 137 A HA 0.766 5.076 4.320 -0.017 0.000 0.308 137 A C -0.346 177.255 177.584 0.028 0.000 1.128 137 A CA -0.363 51.694 52.037 0.034 0.000 0.789 137 A CB 1.086 20.107 19.000 0.035 0.000 1.325 137 A HN 0.529 nan 8.150 nan 0.000 0.437 138 S N -0.889 114.832 115.700 0.035 0.000 2.600 138 S HA 0.751 5.210 4.470 -0.017 0.000 0.300 138 S C 0.516 175.136 174.600 0.034 0.000 1.087 138 S CA 0.096 58.314 58.200 0.030 0.000 0.965 138 S CB 1.453 64.671 63.200 0.030 0.000 1.089 138 S HN 2.665 nan 8.310 nan 0.000 0.496 139 G N -0.194 108.623 108.800 0.028 0.000 2.159 139 G HA2 0.305 4.254 3.960 -0.017 0.000 0.227 139 G HA3 0.305 4.254 3.960 -0.017 0.000 0.227 139 G C 1.018 175.935 174.900 0.027 0.000 0.986 139 G CA 0.293 45.410 45.100 0.029 0.000 0.651 139 G HN 2.462 nan 8.290 nan 0.000 0.523 140 G N -1.368 107.447 108.800 0.024 0.000 2.145 140 G HA2 0.356 4.305 3.960 -0.017 0.000 0.176 140 G HA3 0.356 4.305 3.960 -0.017 0.000 0.176 140 G C 0.511 175.426 174.900 0.026 0.000 1.013 140 G CA 0.948 46.062 45.100 0.023 0.000 0.689 140 G HN 2.188 nan 8.290 nan 0.000 0.506 141 A N -0.235 122.598 122.820 0.021 0.000 2.340 141 A HA 0.752 5.062 4.320 -0.017 0.000 0.268 141 A C 0.542 178.116 177.584 -0.016 0.000 1.100 141 A CA -0.025 52.021 52.037 0.016 0.000 0.803 141 A CB 0.704 19.716 19.000 0.020 0.000 1.043 141 A HN 0.683 nan 8.150 nan 0.000 0.488 142 K N 1.590 121.955 120.400 -0.058 0.000 2.349 142 K HA 0.268 4.577 4.320 -0.017 0.000 0.289 142 K C -0.435 176.089 176.600 -0.126 0.000 1.064 142 K CA 0.482 56.665 56.287 -0.174 0.000 0.947 142 K CB -0.107 32.055 32.500 -0.563 0.000 1.007 142 K HN 0.579 nan 8.250 nan 0.000 0.478 143 T N 6.019 120.520 114.554 -0.088 0.000 2.743 143 T HA 0.370 4.709 4.350 -0.017 0.000 0.293 143 T C -0.245 174.419 174.700 -0.061 0.000 0.945 143 T CA -0.492 61.575 62.100 -0.054 0.000 1.030 143 T CB 0.139 68.991 68.868 -0.026 0.000 0.912 143 T HN 0.381 nan 8.240 nan 0.000 0.483 144 L N 3.580 124.769 121.223 -0.057 0.000 2.341 144 L HA 0.671 5.001 4.340 -0.017 0.000 0.278 144 L C -0.565 176.272 176.870 -0.056 0.000 1.005 144 L CA -1.060 53.748 54.840 -0.053 0.000 0.818 144 L CB 1.887 43.912 42.059 -0.056 0.000 1.259 144 L HN 0.328 nan 8.230 nan 0.000 0.418 145 V N 3.984 123.868 119.914 -0.050 0.000 2.444 145 V HA 0.367 4.476 4.120 -0.017 0.000 0.294 145 V C 0.300 176.347 176.094 -0.078 0.000 1.022 145 V CA -0.666 61.594 62.300 -0.066 0.000 0.850 145 V CB 1.764 33.555 31.823 -0.052 0.000 0.992 145 V HN 0.657 nan 8.190 nan 0.000 0.426 146 M N 3.451 122.952 119.600 -0.165 0.000 2.252 146 M HA 0.231 4.701 4.480 -0.017 0.000 0.348 146 M C 1.444 177.645 176.300 -0.164 0.000 1.334 146 M CA 1.338 56.444 55.300 -0.322 0.000 1.071 146 M CB -0.349 32.006 32.600 -0.409 0.000 1.763 146 M HN 1.085 nan 8.290 nan 0.000 0.452 147 G N 2.692 111.488 108.800 -0.007 0.000 2.225 147 G HA2 -0.208 3.741 3.960 -0.017 0.000 0.254 147 G HA3 -0.208 3.741 3.960 -0.017 0.000 0.254 147 G C 0.487 175.335 174.900 -0.086 0.000 0.988 147 G CA 0.359 45.493 45.100 0.056 0.000 0.625 147 G HN 0.540 nan 8.290 nan 0.000 0.527 148 V N 0.538 120.363 119.914 -0.147 0.000 3.001 148 V HA 0.245 4.355 4.120 -0.017 0.000 0.228 148 V C 1.531 177.467 176.094 -0.263 0.000 1.204 148 V CA 1.649 63.666 62.300 -0.471 0.000 1.247 148 V CB 0.282 31.921 31.823 -0.307 0.000 1.093 148 V HN 0.643 nan 8.190 nan 0.000 0.504 149 N N 0.291 118.926 118.700 -0.108 0.000 2.240 149 N HA 0.019 4.749 4.740 -0.017 0.000 0.240 149 N C 1.066 176.529 175.510 -0.078 0.000 1.277 149 N CA 0.456 53.462 53.050 -0.073 0.000 0.873 149 N CB -0.709 37.757 38.487 -0.035 0.000 1.222 149 N HN 0.738 nan 8.380 nan 0.000 0.507 150 H N -1.185 117.778 119.070 -0.178 0.000 2.489 150 H HA 0.061 4.606 4.556 -0.018 0.000 0.293 150 H C 0.725 175.910 175.328 -0.239 0.000 1.066 150 H CA 1.453 57.329 56.048 -0.287 0.000 1.305 150 H CB -0.544 28.907 29.762 -0.518 0.000 1.386 150 H HN 0.356 nan 8.280 nan 0.000 0.551 151 H N 0.197 118.978 119.070 -0.483 0.000 2.563 151 H HA 0.048 4.592 4.556 -0.019 0.000 0.272 151 H C 1.093 176.447 175.328 0.045 0.000 1.005 151 H CA 0.624 56.586 56.048 -0.144 0.000 1.171 151 H CB 0.233 29.863 29.762 -0.220 0.000 1.351 151 H HN 0.602 nan 8.280 nan 0.000 0.602 152 E N 0.171 120.447 120.200 0.127 0.000 2.502 152 E HA -0.083 4.257 4.350 -0.017 0.000 0.194 152 E C -0.419 176.327 176.600 0.244 0.000 1.062 152 E CA -0.259 56.228 56.400 0.145 0.000 0.867 152 E CB 0.165 29.916 29.700 0.084 0.000 0.888 152 E HN 0.402 nan 8.360 nan 0.000 0.510 153 Y N 2.134 122.537 120.300 0.172 0.000 2.650 153 Y HA 0.025 4.565 4.550 -0.017 0.000 0.331 153 Y C -0.274 175.784 175.900 0.263 0.000 1.165 153 Y CA -0.589 57.661 58.100 0.249 0.000 1.473 153 Y CB 0.088 38.694 38.460 0.243 0.000 1.224 153 Y HN -0.192 nan 8.280 nan 0.000 0.533 154 N N 8.768 127.392 118.700 -0.126 0.000 2.621 154 N HA 0.343 5.072 4.740 -0.017 0.000 0.237 154 N C -2.333 172.743 175.510 -0.723 0.000 0.997 154 N CA -2.624 50.152 53.050 -0.457 0.000 0.918 154 N CB 1.381 39.574 38.487 -0.489 0.000 1.122 154 N HN 0.316 nan 8.380 nan 0.000 0.510 155 P HA -0.100 nan 4.420 nan 0.000 0.227 155 P C 0.352 177.542 177.300 -0.184 0.000 1.145 155 P CA 1.181 64.007 63.100 -0.457 0.000 0.769 155 P CB 0.265 31.821 31.700 -0.240 0.000 0.769 156 S N -3.211 112.362 115.700 -0.211 0.000 2.526 156 S HA 0.196 4.655 4.470 -0.017 0.000 0.220 156 S C 1.397 175.899 174.600 -0.165 0.000 1.017 156 S CA -0.106 58.042 58.200 -0.087 0.000 0.930 156 S CB 0.016 63.166 63.200 -0.085 0.000 0.856 156 S HN -0.054 nan 8.310 nan 0.000 0.497 157 E N 0.860 120.812 120.200 -0.413 0.000 2.453 157 E HA 0.266 4.606 4.350 -0.017 0.000 0.211 157 E C -0.616 175.582 176.600 -0.669 0.000 0.897 157 E CA 0.266 56.340 56.400 -0.544 0.000 1.063 157 E CB 0.386 29.748 29.700 -0.562 0.000 1.080 157 E HN 0.710 nan 8.360 nan 0.000 0.512 158 H N -0.672 118.186 119.070 -0.355 0.000 2.595 158 H HA 0.375 4.921 4.556 -0.017 0.000 0.313 158 H C 0.035 175.345 175.328 -0.030 0.000 1.023 158 H CA -0.195 55.752 56.048 -0.168 0.000 1.218 158 H CB 1.020 30.842 29.762 0.101 0.000 1.403 158 H HN 0.157 nan 8.280 nan 0.000 0.477 159 H N 1.205 120.395 119.070 0.200 0.000 2.373 159 H HA 0.163 4.708 4.556 -0.018 0.000 0.290 159 H C 0.075 175.445 175.328 0.069 0.000 0.989 159 H CA -0.231 55.884 56.048 0.111 0.000 1.250 159 H CB 0.932 30.717 29.762 0.038 0.000 1.477 159 H HN 0.239 nan 8.280 nan 0.000 0.551 160 V N 4.394 124.404 119.914 0.160 0.000 2.304 160 V HA 0.188 4.298 4.120 -0.017 0.000 0.269 160 V C 0.282 176.407 176.094 0.053 0.000 1.036 160 V CA -0.555 61.787 62.300 0.070 0.000 0.840 160 V CB 0.703 32.557 31.823 0.053 0.000 1.036 160 V HN 0.216 nan 8.190 nan 0.000 0.466 161 V N 2.201 122.132 119.914 0.028 0.000 3.345 161 V HA 0.901 5.010 4.120 -0.017 0.000 0.308 161 V C 0.024 176.108 176.094 -0.017 0.000 1.168 161 V CA -0.620 61.678 62.300 -0.004 0.000 1.024 161 V CB 2.044 33.852 31.823 -0.025 0.000 1.211 161 V HN 0.673 nan 8.190 nan 0.000 0.461 162 S N -0.362 115.323 115.700 -0.026 0.000 2.575 162 S HA 0.417 4.877 4.470 -0.017 0.000 0.278 162 S C -0.102 174.493 174.600 -0.009 0.000 1.139 162 S CA -0.498 57.701 58.200 -0.002 0.000 0.954 162 S CB 1.274 64.479 63.200 0.008 0.000 1.054 162 S HN 0.936 nan 8.310 nan 0.000 0.483 163 N N 3.319 122.029 118.700 0.017 0.000 2.370 163 N HA 0.452 5.182 4.740 -0.017 0.000 0.198 163 N C 0.552 176.135 175.510 0.123 0.000 1.156 163 N CA 0.902 53.947 53.050 -0.008 0.000 0.839 163 N CB -0.089 38.312 38.487 -0.144 0.000 0.989 163 N HN 1.050 nan 8.380 nan 0.000 0.468 164 A N -0.943 121.951 122.820 0.124 0.000 6.225 164 A HA -0.150 4.159 4.320 -0.017 0.000 0.246 164 A C 0.228 177.920 177.584 0.181 0.000 2.218 164 A CA 0.453 52.564 52.037 0.123 0.000 0.703 164 A CB -2.036 17.014 19.000 0.083 0.000 0.991 164 A HN 0.742 nan 8.150 nan 0.000 0.360 165 S N -1.305 114.431 115.700 0.060 0.000 2.690 165 S HA 0.514 4.973 4.470 -0.017 0.000 0.291 165 S C 1.478 176.009 174.600 -0.115 0.000 1.138 165 S CA 0.150 58.280 58.200 -0.116 0.000 1.013 165 S CB 0.946 64.095 63.200 -0.084 0.000 1.053 165 S HN 2.426 nan 8.310 nan 0.000 0.539 166 C N 0.096 119.197 119.300 -0.332 0.000 2.413 166 C HA -0.049 4.400 4.460 -0.017 0.000 0.277 166 C C 2.439 177.417 174.990 -0.021 0.000 1.265 166 C CA 1.264 60.280 59.018 -0.003 0.000 1.752 166 C CB -2.309 25.507 27.740 0.127 0.000 1.998 166 C HN 0.900 nan 8.230 nan 0.000 0.489 167 T N 1.323 115.871 114.554 -0.010 0.000 2.777 167 T HA -0.114 4.226 4.350 -0.017 0.000 0.266 167 T C 1.877 176.436 174.700 -0.235 0.000 1.040 167 T CA 2.320 64.290 62.100 -0.215 0.000 1.141 167 T CB -0.713 68.187 68.868 0.052 0.000 0.868 167 T HN 0.701 nan 8.240 nan 0.000 0.444 168 T N 2.572 117.065 114.554 -0.101 0.000 2.720 168 T HA -0.103 4.236 4.350 -0.017 0.000 0.268 168 T C 1.946 176.598 174.700 -0.079 0.000 1.037 168 T CA 0.901 62.957 62.100 -0.072 0.000 1.144 168 T CB -0.363 68.490 68.868 -0.024 0.000 0.864 168 T HN 0.401 nan 8.240 nan 0.000 0.444 169 N N 0.315 118.988 118.700 -0.046 0.000 2.381 169 N HA -0.083 4.647 4.740 -0.017 0.000 0.182 169 N C 2.100 177.547 175.510 -0.104 0.000 1.025 169 N CA 0.744 53.778 53.050 -0.026 0.000 0.888 169 N CB -0.267 38.278 38.487 0.097 0.000 0.965 169 N HN 0.399 nan 8.380 nan 0.000 0.438 170 C N 0.604 119.740 119.300 -0.274 0.000 2.500 170 C HA 0.122 4.571 4.460 -0.017 0.000 0.279 170 C C 2.631 177.500 174.990 -0.202 0.000 1.288 170 C CA -0.006 58.812 59.018 -0.333 0.000 1.710 170 C CB -1.127 26.102 27.740 -0.853 0.000 2.052 170 C HN 0.371 nan 8.230 nan 0.000 0.488 171 L N 0.989 122.091 121.223 -0.200 0.000 2.044 171 L HA 0.044 4.374 4.340 -0.017 0.000 0.205 171 L C 2.911 179.730 176.870 -0.084 0.000 1.075 171 L CA 1.754 56.517 54.840 -0.127 0.000 0.747 171 L CB -0.889 41.102 42.059 -0.112 0.000 0.903 171 L HN 0.435 nan 8.230 nan 0.000 0.435 172 A N 0.847 123.626 122.820 -0.069 0.000 1.903 172 A HA -0.204 4.105 4.320 -0.017 0.000 0.219 172 A C -0.203 177.381 177.584 0.001 0.000 1.191 172 A CA 2.148 54.164 52.037 -0.034 0.000 0.638 172 A CB -2.001 16.976 19.000 -0.037 0.000 0.823 172 A HN 0.367 nan 8.150 nan 0.000 0.451 173 P HA -0.153 nan 4.420 nan 0.000 0.216 173 P C 1.391 178.713 177.300 0.035 0.000 1.150 173 P CA 0.964 64.081 63.100 0.029 0.000 0.837 173 P CB -0.086 31.615 31.700 0.001 0.000 0.786 174 I N -1.043 119.511 120.570 -0.027 0.000 2.113 174 I HA -0.167 3.992 4.170 -0.017 0.000 0.238 174 I C 2.266 178.321 176.117 -0.104 0.000 1.070 174 I CA 1.655 62.904 61.300 -0.086 0.000 1.332 174 I CB -1.553 36.381 38.000 -0.110 0.000 1.044 174 I HN -0.129 nan 8.210 nan 0.000 0.402 175 V N 0.681 120.539 119.914 -0.093 0.000 2.407 175 V HA -0.296 3.813 4.120 -0.017 0.000 0.248 175 V C 2.603 178.687 176.094 -0.017 0.000 1.055 175 V CA 1.892 64.127 62.300 -0.109 0.000 1.049 175 V CB -1.119 30.654 31.823 -0.085 0.000 0.662 175 V HN 0.503 nan 8.190 nan 0.000 0.455 176 H N -0.030 119.016 119.070 -0.041 0.000 2.319 176 H HA -0.149 4.395 4.556 -0.021 0.000 0.299 176 H C 2.309 177.667 175.328 0.051 0.000 1.092 176 H CA 2.246 58.301 56.048 0.011 0.000 1.302 176 H CB 0.164 29.949 29.762 0.039 0.000 1.373 176 H HN 0.286 nan 8.280 nan 0.000 0.497 177 V N 1.537 121.475 119.914 0.040 0.000 2.295 177 V HA -0.278 3.832 4.120 -0.017 0.000 0.246 177 V C 3.008 179.131 176.094 0.048 0.000 1.049 177 V CA 1.639 63.968 62.300 0.048 0.000 1.024 177 V CB -0.642 31.202 31.823 0.035 0.000 0.648 177 V HN 0.347 nan 8.190 nan 0.000 0.447 178 L N -0.449 120.782 121.223 0.013 0.000 2.042 178 L HA -0.181 4.148 4.340 -0.017 0.000 0.210 178 L C 2.433 179.351 176.870 0.080 0.000 1.076 178 L CA 1.229 56.133 54.840 0.107 0.000 0.749 178 L CB -0.768 41.175 42.059 -0.194 0.000 0.893 178 L HN 0.212 nan 8.230 nan 0.000 0.432 179 V N -0.631 119.262 119.914 -0.036 0.000 2.323 179 V HA -0.184 3.926 4.120 -0.017 0.000 0.244 179 V C 2.468 178.488 176.094 -0.123 0.000 1.041 179 V CA 1.415 63.678 62.300 -0.061 0.000 1.025 179 V CB -0.430 31.358 31.823 -0.059 0.000 0.656 179 V HN 0.348 nan 8.190 nan 0.000 0.451 180 K N 0.126 120.402 120.400 -0.208 0.000 2.155 180 K HA -0.039 4.270 4.320 -0.017 0.000 0.203 180 K C 1.815 178.284 176.600 -0.219 0.000 1.052 180 K CA 0.772 56.906 56.287 -0.255 0.000 0.948 180 K CB -0.392 31.869 32.500 -0.399 0.000 0.728 180 K HN 0.420 nan 8.250 nan 0.000 0.448 181 E N -0.141 119.942 120.200 -0.195 0.000 2.511 181 E HA 0.025 4.365 4.350 -0.017 0.000 0.196 181 E C 0.798 177.071 176.600 -0.546 0.000 1.066 181 E CA 0.627 56.821 56.400 -0.344 0.000 0.871 181 E CB 0.081 29.572 29.700 -0.348 0.000 0.863 181 E HN 0.455 nan 8.360 nan 0.000 0.520 182 G N 0.952 109.543 108.800 -0.349 0.000 2.159 182 G HA2 -0.315 3.635 3.960 -0.017 0.000 0.256 182 G HA3 -0.315 3.635 3.960 -0.017 0.000 0.256 182 G C 0.711 175.477 174.900 -0.223 0.000 0.977 182 G CA 0.381 45.320 45.100 -0.268 0.000 0.652 182 G HN 0.263 nan 8.290 nan 0.000 0.531 183 F N 1.163 121.114 119.950 0.003 0.000 2.186 183 F HA 0.344 4.859 4.527 -0.021 0.000 0.299 183 F C 2.173 178.031 175.800 0.098 0.000 1.090 183 F CA 1.925 59.960 58.000 0.059 0.000 1.307 183 F CB -0.666 38.379 39.000 0.075 0.000 1.019 183 F HN 1.154 nan 8.300 nan 0.000 0.489 184 G N -0.107 108.827 108.800 0.224 0.000 2.787 184 G HA2 -0.023 3.927 3.960 -0.017 0.000 0.685 184 G HA3 -0.023 3.927 3.960 -0.017 0.000 0.685 184 G C -1.282 173.752 174.900 0.222 0.000 1.437 184 G CA -0.622 44.576 45.100 0.162 0.000 0.872 184 G HN 0.245 nan 8.290 nan 0.000 0.566 185 V N 2.191 122.197 119.914 0.153 0.000 2.462 185 V HA 0.350 4.460 4.120 -0.017 0.000 0.288 185 V C 1.081 177.261 176.094 0.144 0.000 1.020 185 V CA -0.180 62.232 62.300 0.187 0.000 0.857 185 V CB 1.178 33.034 31.823 0.055 0.000 1.013 185 V HN 0.937 nan 8.190 nan 0.000 0.431 186 Q N 1.986 121.884 119.800 0.163 0.000 2.033 186 Q HA 0.037 4.367 4.340 -0.017 0.000 0.196 186 Q C 0.730 176.782 176.000 0.086 0.000 0.970 186 Q CA 1.606 57.471 55.803 0.104 0.000 0.828 186 Q CB 0.434 29.226 28.738 0.090 0.000 0.895 186 Q HN 0.897 nan 8.270 nan 0.000 0.440 187 T N -3.146 111.469 114.554 0.102 0.000 2.932 187 T HA 0.685 5.024 4.350 -0.017 0.000 0.318 187 T C -0.596 174.163 174.700 0.099 0.000 1.265 187 T CA -0.633 61.513 62.100 0.075 0.000 1.036 187 T CB 2.102 71.002 68.868 0.053 0.000 1.209 187 T HN 0.174 nan 8.240 nan 0.000 0.484 188 G N 1.350 110.194 108.800 0.073 0.000 2.719 188 G HA2 0.647 4.597 3.960 -0.017 0.000 0.298 188 G HA3 0.647 4.597 3.960 -0.017 0.000 0.298 188 G C -1.712 173.211 174.900 0.038 0.000 1.411 188 G CA -0.928 44.219 45.100 0.078 0.000 0.991 188 G HN 0.879 nan 8.290 nan 0.000 0.509 189 L N 1.705 122.945 121.223 0.028 0.000 2.362 189 L HA 0.695 5.025 4.340 -0.017 0.000 0.275 189 L C 0.022 176.907 176.870 0.025 0.000 0.998 189 L CA -0.924 53.929 54.840 0.023 0.000 0.820 189 L CB 2.287 44.361 42.059 0.026 0.000 1.270 189 L HN 0.756 nan 8.230 nan 0.000 0.415 190 M N 1.467 121.079 119.600 0.021 0.000 2.383 190 M HA 0.656 5.126 4.480 -0.017 0.000 0.325 190 M C -1.044 175.278 176.300 0.037 0.000 1.092 190 M CA 0.036 55.349 55.300 0.022 0.000 0.961 190 M CB 2.152 34.754 32.600 0.002 0.000 1.672 190 M HN 0.314 nan 8.290 nan 0.000 0.438 191 T N 2.072 116.662 114.554 0.059 0.000 2.792 191 T HA 0.466 4.806 4.350 -0.017 0.000 0.280 191 T C -0.760 174.001 174.700 0.102 0.000 0.990 191 T CA -0.488 61.675 62.100 0.104 0.000 0.960 191 T CB 1.519 70.494 68.868 0.178 0.000 0.939 191 T HN 0.798 nan 8.240 nan 0.000 0.439 192 T N 3.780 118.410 114.554 0.127 0.000 2.795 192 T HA 0.601 4.940 4.350 -0.017 0.000 0.282 192 T C -0.186 174.634 174.700 0.200 0.000 0.980 192 T CA -0.698 61.502 62.100 0.167 0.000 1.012 192 T CB 0.034 69.059 68.868 0.261 0.000 0.936 192 T HN 0.451 nan 8.240 nan 0.000 0.457 193 I N 6.081 126.727 120.570 0.125 0.000 2.291 193 I HA 0.281 4.441 4.170 -0.017 0.000 0.290 193 I C 0.261 176.423 176.117 0.076 0.000 1.050 193 I CA -0.658 60.712 61.300 0.117 0.000 1.245 193 I CB 0.383 38.392 38.000 0.015 0.000 1.405 193 I HN 0.524 nan 8.210 nan 0.000 0.478 194 H N 5.347 124.441 119.070 0.040 0.000 2.489 194 H HA 0.379 4.926 4.556 -0.016 0.000 0.343 194 H C -0.401 174.910 175.328 -0.028 0.000 1.086 194 H CA -0.408 55.635 56.048 -0.008 0.000 1.198 194 H CB 1.905 31.689 29.762 0.037 0.000 1.490 194 H HN 0.464 nan 8.280 nan 0.000 0.504 195 S N 3.878 119.500 115.700 -0.131 0.000 2.563 195 S HA -0.020 4.439 4.470 -0.017 0.000 0.284 195 S C -0.249 174.396 174.600 0.074 0.000 1.331 195 S CA -0.241 57.873 58.200 -0.142 0.000 1.047 195 S CB -0.119 62.911 63.200 -0.284 0.000 0.859 195 S HN 0.461 nan 8.310 nan 0.000 0.514 196 Y N 0.765 121.138 120.300 0.122 0.000 2.511 196 Y HA 0.485 5.026 4.550 -0.015 0.000 0.347 196 Y C 0.835 176.798 175.900 0.105 0.000 1.257 196 Y CA -0.821 57.345 58.100 0.109 0.000 1.469 196 Y CB -0.481 38.019 38.460 0.067 0.000 1.353 196 Y HN 0.616 nan 8.280 nan 0.000 0.617 197 T N -2.597 112.152 114.554 0.324 0.000 2.831 197 T HA 0.677 5.017 4.350 -0.017 0.000 0.287 197 T C 0.879 175.679 174.700 0.167 0.000 1.070 197 T CA -0.640 61.587 62.100 0.212 0.000 1.010 197 T CB 1.305 70.254 68.868 0.135 0.000 1.264 197 T HN 0.921 nan 8.240 nan 0.000 0.532 198 A N 0.585 123.475 122.820 0.117 0.000 2.070 198 A HA 0.006 4.316 4.320 -0.017 0.000 0.220 198 A C 2.302 179.918 177.584 0.052 0.000 1.159 198 A CA 2.158 54.243 52.037 0.080 0.000 0.656 198 A CB -1.683 17.356 19.000 0.065 0.000 0.800 198 A HN 1.133 nan 8.150 nan 0.000 0.453 199 T N -2.475 112.107 114.554 0.047 0.000 3.035 199 T HA 0.036 4.376 4.350 -0.017 0.000 0.268 199 T C 0.963 175.678 174.700 0.026 0.000 1.109 199 T CA 0.539 62.656 62.100 0.029 0.000 1.119 199 T CB -0.192 68.688 68.868 0.019 0.000 0.900 199 T HN 0.591 nan 8.240 nan 0.000 0.503 200 Q N 0.683 120.503 119.800 0.035 0.000 2.237 200 Q HA 0.416 4.746 4.340 -0.017 0.000 0.219 200 Q C -0.359 175.629 176.000 -0.019 0.000 0.999 200 Q CA -0.653 55.159 55.803 0.016 0.000 0.959 200 Q CB 0.692 29.452 28.738 0.036 0.000 1.173 200 Q HN 0.163 nan 8.270 nan 0.000 0.527 201 K N 0.793 121.168 120.400 -0.042 0.000 2.270 201 K HA 0.195 4.505 4.320 -0.017 0.000 0.255 201 K C 0.771 177.312 176.600 -0.097 0.000 0.936 201 K CA -0.188 56.067 56.287 -0.054 0.000 0.809 201 K CB 1.729 34.209 32.500 -0.034 0.000 1.131 201 K HN 0.799 nan 8.250 nan 0.000 0.427 202 T N -1.693 112.804 114.554 -0.096 0.000 2.674 202 T HA -0.091 4.249 4.350 -0.017 0.000 0.265 202 T C 1.308 175.958 174.700 -0.084 0.000 1.039 202 T CA 1.173 63.205 62.100 -0.113 0.000 1.150 202 T CB -0.404 68.416 68.868 -0.080 0.000 0.864 202 T HN 0.446 nan 8.240 nan 0.000 0.427 203 V N -1.130 118.750 119.914 -0.057 0.000 3.019 203 V HA 0.580 4.689 4.120 -0.017 0.000 0.317 203 V C -1.083 174.989 176.094 -0.037 0.000 1.094 203 V CA -1.558 60.717 62.300 -0.043 0.000 1.000 203 V CB 1.396 33.199 31.823 -0.034 0.000 1.060 203 V HN 0.062 nan 8.190 nan 0.000 0.443 204 D N 1.812 122.193 120.400 -0.031 0.000 2.586 204 D HA 0.460 5.089 4.640 -0.017 0.000 0.234 204 D C 0.399 176.677 176.300 -0.037 0.000 1.132 204 D CA 1.818 55.799 54.000 -0.032 0.000 0.860 204 D CB 0.706 41.487 40.800 -0.032 0.000 1.159 204 D HN 1.149 nan 8.370 nan 0.000 0.490 205 G N 0.221 108.998 108.800 -0.037 0.000 2.827 205 G HA2 0.484 4.433 3.960 -0.017 0.000 0.296 205 G HA3 0.484 4.433 3.960 -0.017 0.000 0.296 205 G C -1.089 173.784 174.900 -0.046 0.000 1.362 205 G CA -0.631 44.446 45.100 -0.039 0.000 0.809 205 G HN 0.315 nan 8.290 nan 0.000 0.522 206 V N 0.906 120.796 119.914 -0.040 0.000 2.455 206 V HA 0.544 4.654 4.120 -0.017 0.000 0.273 206 V C 0.422 176.507 176.094 -0.015 0.000 1.045 206 V CA 0.056 62.330 62.300 -0.044 0.000 0.976 206 V CB 1.029 32.831 31.823 -0.035 0.000 0.993 206 V HN 0.675 nan 8.190 nan 0.000 0.475 207 S N 3.718 119.415 115.700 -0.005 0.000 2.386 207 S HA 0.233 4.692 4.470 -0.017 0.000 0.152 207 S C 0.652 175.328 174.600 0.127 0.000 1.511 207 S CA -0.457 57.775 58.200 0.053 0.000 1.246 207 S CB 0.925 64.164 63.200 0.064 0.000 1.338 207 S HN 0.412 nan 8.310 nan 0.000 0.409 208 V N 3.482 123.465 119.914 0.114 0.000 2.469 208 V HA -0.115 3.994 4.120 -0.017 0.000 0.251 208 V C 2.123 178.376 176.094 0.266 0.000 1.064 208 V CA 1.466 63.889 62.300 0.204 0.000 1.066 208 V CB -0.322 31.579 31.823 0.130 0.000 0.667 208 V HN 0.616 nan 8.190 nan 0.000 0.461 209 K N -0.096 120.400 120.400 0.161 0.000 2.393 209 K HA 0.148 4.457 4.320 -0.017 0.000 0.193 209 K C 0.107 176.759 176.600 0.087 0.000 1.026 209 K CA 0.336 56.684 56.287 0.102 0.000 1.064 209 K CB 0.197 32.731 32.500 0.058 0.000 0.833 209 K HN 0.489 nan 8.250 nan 0.000 0.521 210 D N -0.779 119.718 120.400 0.161 0.000 2.351 210 D HA 0.068 4.698 4.640 -0.017 0.000 0.235 210 D C 0.158 176.614 176.300 0.260 0.000 1.331 210 D CA -0.431 53.648 54.000 0.131 0.000 0.959 210 D CB 0.032 40.869 40.800 0.061 0.000 1.432 210 D HN -0.224 nan 8.370 nan 0.000 0.544 211 W N 2.645 123.940 121.300 -0.008 0.000 2.335 211 W HA -0.061 4.589 4.660 -0.018 0.000 0.311 211 W C 2.055 178.572 176.519 -0.003 0.000 1.213 211 W CA 0.735 58.077 57.345 -0.005 0.000 1.274 211 W CB -0.585 28.873 29.460 -0.003 0.000 1.148 211 W HN 0.431 nan 8.180 nan 0.000 0.498 212 R N -0.733 119.908 120.500 0.234 0.000 2.096 212 R HA -0.085 4.245 4.340 -0.017 0.000 0.235 212 R C 2.399 178.754 176.300 0.092 0.000 1.127 212 R CA 1.463 57.642 56.100 0.132 0.000 0.968 212 R CB -1.292 29.060 30.300 0.087 0.000 0.861 212 R HN 0.249 nan 8.270 nan 0.000 0.440 213 G N 0.091 108.942 108.800 0.085 0.000 2.559 213 G HA2 -0.140 3.810 3.960 -0.017 0.000 0.216 213 G HA3 -0.140 3.810 3.960 -0.017 0.000 0.216 213 G C 1.270 176.199 174.900 0.048 0.000 1.126 213 G CA 0.633 45.767 45.100 0.057 0.000 0.778 213 G HN 0.450 nan 8.290 nan 0.000 0.543 214 G N 0.000 108.832 108.800 0.053 0.000 2.683 214 G HA2 0.060 4.009 3.960 -0.017 0.000 0.213 214 G HA3 0.060 4.009 3.960 -0.017 0.000 0.213 214 G C 0.988 175.891 174.900 0.004 0.000 1.142 214 G CA -0.462 44.650 45.100 0.021 0.000 0.793 214 G HN 0.185 nan 8.290 nan 0.000 0.534 215 R N 0.626 121.137 120.500 0.018 0.000 2.679 215 R HA 0.406 4.735 4.340 -0.017 0.000 0.269 215 R C 0.441 176.739 176.300 -0.003 0.000 1.076 215 R CA -0.244 55.862 56.100 0.009 0.000 1.160 215 R CB 0.166 30.482 30.300 0.028 0.000 1.054 215 R HN 0.086 nan 8.270 nan 0.000 0.507 216 A N 1.429 124.241 122.820 -0.014 0.000 2.561 216 A HA 0.197 4.506 4.320 -0.017 0.000 0.251 216 A C 1.295 178.856 177.584 -0.038 0.000 1.062 216 A CA 0.739 52.755 52.037 -0.035 0.000 0.761 216 A CB -0.023 18.959 19.000 -0.030 0.000 0.986 216 A HN 0.842 nan 8.150 nan 0.000 0.510 217 A N 3.067 125.828 122.820 -0.097 0.000 1.930 217 A HA 0.280 4.590 4.320 -0.017 0.000 0.215 217 A C 2.042 179.581 177.584 -0.076 0.000 1.176 217 A CA 1.614 53.587 52.037 -0.106 0.000 0.632 217 A CB -0.401 18.445 19.000 -0.257 0.000 0.819 217 A HN 1.709 nan 8.150 nan 0.000 0.445 218 A N -0.389 122.334 122.820 -0.161 0.000 2.307 218 A HA 0.393 4.703 4.320 -0.017 0.000 0.218 218 A C 1.254 178.869 177.584 0.051 0.000 1.228 218 A CA 0.980 53.006 52.037 -0.020 0.000 0.857 218 A CB -0.405 18.541 19.000 -0.090 0.000 0.897 218 A HN 1.091 nan 8.150 nan 0.000 0.495 219 V N -4.175 115.756 119.914 0.029 0.000 3.276 219 V HA 0.394 4.504 4.120 -0.017 0.000 0.319 219 V C -0.483 175.638 176.094 0.045 0.000 1.476 219 V CA -0.681 61.641 62.300 0.036 0.000 1.097 219 V CB -0.611 31.222 31.823 0.016 0.000 0.988 219 V HN 0.290 nan 8.190 nan 0.000 0.473 220 N N 0.750 119.487 118.700 0.062 0.000 2.229 220 N HA 0.624 5.354 4.740 -0.017 0.000 0.298 220 N C -1.136 174.434 175.510 0.100 0.000 1.114 220 N CA -0.453 52.639 53.050 0.071 0.000 0.776 220 N CB 2.936 41.461 38.487 0.063 0.000 1.501 220 N HN 0.184 nan 8.380 nan 0.000 0.474 221 I N 2.193 122.823 120.570 0.100 0.000 2.352 221 I HA 0.296 4.455 4.170 -0.017 0.000 0.290 221 I C 0.040 176.257 176.117 0.167 0.000 1.036 221 I CA -0.046 61.337 61.300 0.138 0.000 1.336 221 I CB 0.417 38.482 38.000 0.108 0.000 1.407 221 I HN 0.247 nan 8.210 nan 0.000 0.497 222 I N 8.914 129.594 120.570 0.183 0.000 2.420 222 I HA 0.334 4.493 4.170 -0.017 0.000 0.282 222 I C -2.384 173.797 176.117 0.106 0.000 1.019 222 I CA -2.004 59.378 61.300 0.136 0.000 1.130 222 I CB 1.505 39.565 38.000 0.099 0.000 1.262 222 I HN 0.263 nan 8.210 nan 0.000 0.454 223 P HA 0.238 nan 4.420 nan 0.000 0.274 223 P C -0.712 176.492 177.300 -0.159 0.000 1.237 223 P CA -0.412 62.569 63.100 -0.198 0.000 0.793 223 P CB 1.204 32.785 31.700 -0.199 0.000 0.977 224 S N -0.002 115.557 115.700 -0.236 0.000 2.537 224 S HA 0.507 4.967 4.470 -0.017 0.000 0.271 224 S C -0.687 173.816 174.600 -0.163 0.000 1.148 224 S CA -0.578 57.533 58.200 -0.148 0.000 0.868 224 S CB 0.432 63.569 63.200 -0.105 0.000 1.115 224 S HN 0.533 nan 8.310 nan 0.000 0.461 225 T N 1.452 115.935 114.554 -0.118 0.000 2.903 225 T HA 0.518 4.857 4.350 -0.017 0.000 0.314 225 T C 0.322 174.970 174.700 -0.087 0.000 1.078 225 T CA -0.149 61.892 62.100 -0.098 0.000 1.114 225 T CB 1.005 69.827 68.868 -0.077 0.000 0.987 225 T HN 0.754 nan 8.240 nan 0.000 0.548 226 T N -0.580 113.931 114.554 -0.072 0.000 2.864 226 T HA 0.632 4.972 4.350 -0.017 0.000 0.299 226 T C 0.915 175.590 174.700 -0.043 0.000 1.166 226 T CA -0.124 61.941 62.100 -0.059 0.000 1.007 226 T CB 1.368 70.202 68.868 -0.056 0.000 1.219 226 T HN 0.864 nan 8.240 nan 0.000 0.506 227 G N 0.299 109.077 108.800 -0.036 0.000 3.159 227 G HA2 0.429 4.379 3.960 -0.017 0.000 0.232 227 G HA3 0.429 4.379 3.960 -0.017 0.000 0.232 227 G C 1.469 176.354 174.900 -0.024 0.000 1.116 227 G CA 0.752 45.836 45.100 -0.027 0.000 0.767 227 G HN 0.904 nan 8.290 nan 0.000 0.547 228 A N 1.465 124.269 122.820 -0.026 0.000 1.883 228 A HA 0.190 4.499 4.320 -0.017 0.000 0.217 228 A C 2.737 180.304 177.584 -0.028 0.000 1.186 228 A CA 2.336 54.357 52.037 -0.027 0.000 0.624 228 A CB -0.685 18.298 19.000 -0.028 0.000 0.822 228 A HN 0.707 nan 8.150 nan 0.000 0.444 229 A N -0.471 122.334 122.820 -0.025 0.000 1.898 229 A HA -0.120 4.190 4.320 -0.017 0.000 0.216 229 A C 2.113 179.687 177.584 -0.017 0.000 1.181 229 A CA 1.650 53.673 52.037 -0.023 0.000 0.620 229 A CB -0.403 18.587 19.000 -0.017 0.000 0.819 229 A HN 0.514 nan 8.150 nan 0.000 0.442 230 K N -0.264 120.127 120.400 -0.015 0.000 2.097 230 K HA -0.085 4.225 4.320 -0.017 0.000 0.206 230 K C 2.218 178.812 176.600 -0.010 0.000 1.049 230 K CA 1.081 57.362 56.287 -0.011 0.000 0.933 230 K CB -0.311 32.182 32.500 -0.011 0.000 0.717 230 K HN 0.450 nan 8.250 nan 0.000 0.442 231 A N 1.082 123.895 122.820 -0.013 0.000 1.972 231 A HA -0.095 4.214 4.320 -0.017 0.000 0.219 231 A C 2.315 179.892 177.584 -0.011 0.000 1.169 231 A CA 1.110 53.140 52.037 -0.011 0.000 0.635 231 A CB -0.463 18.529 19.000 -0.012 0.000 0.810 231 A HN 0.061 nan 8.150 nan 0.000 0.446 232 V N -0.053 119.852 119.914 -0.015 0.000 2.407 232 V HA -0.189 3.921 4.120 -0.017 0.000 0.248 232 V C 2.759 178.850 176.094 -0.005 0.000 1.055 232 V CA 1.840 64.132 62.300 -0.014 0.000 1.049 232 V CB -1.339 30.471 31.823 -0.022 0.000 0.662 232 V HN 0.613 nan 8.190 nan 0.000 0.455 233 G N -1.287 107.510 108.800 -0.004 0.000 2.501 233 G HA2 -0.290 3.660 3.960 -0.017 0.000 0.220 233 G HA3 -0.290 3.660 3.960 -0.017 0.000 0.220 233 G C 1.567 176.469 174.900 0.003 0.000 1.114 233 G CA 0.988 46.089 45.100 0.002 0.000 0.757 233 G HN 0.468 nan 8.290 nan 0.000 0.559 234 M N -0.454 119.146 119.600 -0.000 0.000 2.466 234 M HA 0.166 4.636 4.480 -0.017 0.000 0.265 234 M C 2.116 178.415 176.300 -0.001 0.000 1.122 234 M CA 0.550 55.850 55.300 -0.000 0.000 1.157 234 M CB 0.499 33.097 32.600 -0.003 0.000 1.352 234 M HN 0.084 nan 8.290 nan 0.000 0.464 235 V N -0.016 119.896 119.914 -0.002 0.000 2.825 235 V HA 0.066 4.176 4.120 -0.017 0.000 0.246 235 V C 0.907 177.006 176.094 0.009 0.000 1.068 235 V CA 0.869 63.166 62.300 -0.005 0.000 1.088 235 V CB 0.262 32.077 31.823 -0.014 0.000 0.733 235 V HN 0.285 nan 8.190 nan 0.000 0.468 236 I N 1.243 121.824 120.570 0.018 0.000 2.557 236 I HA 0.236 4.396 4.170 -0.017 0.000 0.277 236 I C -1.848 174.284 176.117 0.024 0.000 1.106 236 I CA -1.567 59.756 61.300 0.038 0.000 1.180 236 I CB 1.656 39.688 38.000 0.053 0.000 1.392 236 I HN 0.106 nan 8.210 nan 0.000 0.506 237 P HA -0.196 nan 4.420 nan 0.000 0.218 237 P C 1.586 178.895 177.300 0.014 0.000 1.146 237 P CA 1.238 64.347 63.100 0.015 0.000 0.813 237 P CB 0.103 31.812 31.700 0.015 0.000 0.778 238 S N -1.801 113.909 115.700 0.016 0.000 2.547 238 S HA -0.088 4.372 4.470 -0.017 0.000 0.235 238 S C 1.532 176.141 174.600 0.015 0.000 0.980 238 S CA 1.469 59.677 58.200 0.014 0.000 0.941 238 S CB -1.615 61.592 63.200 0.011 0.000 0.763 238 S HN 0.315 nan 8.310 nan 0.000 0.532 239 T N -2.422 112.141 114.554 0.014 0.000 3.092 239 T HA 0.266 4.605 4.350 -0.017 0.000 0.258 239 T C 0.310 175.017 174.700 0.012 0.000 1.031 239 T CA -0.442 61.666 62.100 0.013 0.000 0.925 239 T CB -0.180 68.692 68.868 0.006 0.000 1.036 239 T HN 0.278 nan 8.240 nan 0.000 0.544 240 Q N 1.686 121.493 119.800 0.011 0.000 2.286 240 Q HA 0.401 4.731 4.340 -0.017 0.000 0.290 240 Q C 1.493 177.499 176.000 0.010 0.000 1.049 240 Q CA 1.560 57.368 55.803 0.009 0.000 0.923 240 Q CB -0.281 28.462 28.738 0.008 0.000 1.183 240 Q HN 0.620 nan 8.270 nan 0.000 0.383 241 G N 3.885 112.690 108.800 0.008 0.000 2.189 241 G HA2 -0.351 3.599 3.960 -0.017 0.000 0.267 241 G HA3 -0.351 3.599 3.960 -0.017 0.000 0.267 241 G C 0.591 175.499 174.900 0.013 0.000 0.975 241 G CA 0.685 45.791 45.100 0.009 0.000 0.644 241 G HN 0.641 nan 8.290 nan 0.000 0.537 242 K N -0.712 119.698 120.400 0.016 0.000 2.355 242 K HA 0.471 4.780 4.320 -0.017 0.000 0.198 242 K C 0.532 177.146 176.600 0.023 0.000 1.039 242 K CA 0.163 56.464 56.287 0.023 0.000 1.075 242 K CB 0.526 33.044 32.500 0.030 0.000 0.870 242 K HN 0.380 nan 8.250 nan 0.000 0.540 243 L N -0.039 121.192 121.223 0.013 0.000 2.408 243 L HA 0.455 4.785 4.340 -0.017 0.000 0.268 243 L C -0.337 176.535 176.870 0.003 0.000 0.986 243 L CA -0.674 54.172 54.840 0.009 0.000 0.820 243 L CB 2.236 44.295 42.059 -0.000 0.000 1.303 243 L HN -0.182 nan 8.230 nan 0.000 0.411 244 T N 0.530 115.086 114.554 0.003 0.000 2.681 244 T HA 0.901 5.240 4.350 -0.017 0.000 0.296 244 T C -0.808 173.890 174.700 -0.004 0.000 1.157 244 T CA 0.091 62.189 62.100 -0.004 0.000 1.025 244 T CB 2.238 71.103 68.868 -0.006 0.000 1.441 244 T HN 0.932 nan 8.240 nan 0.000 0.504 245 G N 0.432 109.224 108.800 -0.012 0.000 2.427 245 G HA2 0.607 4.557 3.960 -0.017 0.000 0.306 245 G HA3 0.607 4.557 3.960 -0.017 0.000 0.306 245 G C -1.542 173.337 174.900 -0.035 0.000 1.280 245 G CA -0.164 44.929 45.100 -0.012 0.000 0.837 245 G HN 1.027 nan 8.290 nan 0.000 0.482 246 M N -1.149 118.424 119.600 -0.046 0.000 2.813 246 M HA 0.860 5.330 4.480 -0.017 0.000 0.270 246 M C -0.766 175.468 176.300 -0.110 0.000 1.267 246 M CA -0.772 54.462 55.300 -0.110 0.000 0.822 246 M CB 1.995 34.485 32.600 -0.183 0.000 1.671 246 M HN 1.328 nan 8.290 nan 0.000 0.468 247 S N 0.002 115.587 115.700 -0.191 0.000 2.599 247 S HA 0.848 5.307 4.470 -0.017 0.000 0.287 247 S C -1.617 172.796 174.600 -0.312 0.000 1.105 247 S CA -0.627 57.497 58.200 -0.126 0.000 0.899 247 S CB 1.651 64.841 63.200 -0.017 0.000 1.100 247 S HN 0.592 nan 8.310 nan 0.000 0.482 248 F N 1.130 121.111 119.950 0.052 0.000 2.403 248 F HA 0.508 5.024 4.527 -0.018 0.000 0.355 248 F C 0.679 176.527 175.800 0.080 0.000 1.119 248 F CA -0.730 57.302 58.000 0.053 0.000 1.007 248 F CB 1.737 40.762 39.000 0.042 0.000 1.194 248 F HN 0.447 nan 8.300 nan 0.000 0.443 249 R N 2.955 123.582 120.500 0.211 0.000 2.267 249 R HA 0.559 4.889 4.340 -0.017 0.000 0.319 249 R C -0.536 175.887 176.300 0.205 0.000 1.067 249 R CA -0.526 55.691 56.100 0.196 0.000 0.936 249 R CB 0.982 31.369 30.300 0.145 0.000 1.006 249 R HN 0.527 nan 8.270 nan 0.000 0.452 250 V N 0.698 120.724 119.914 0.187 0.000 3.046 250 V HA 0.570 4.679 4.120 -0.017 0.000 0.316 250 V C -2.538 173.667 176.094 0.185 0.000 1.104 250 V CA -3.007 59.388 62.300 0.159 0.000 1.006 250 V CB 2.227 34.111 31.823 0.101 0.000 1.058 250 V HN 0.525 nan 8.190 nan 0.000 0.440 251 P HA 0.251 nan 4.420 nan 0.000 0.230 251 P C -0.355 177.003 177.300 0.096 0.000 1.791 251 P CA 0.372 63.661 63.100 0.315 0.000 1.020 251 P CB -0.680 31.162 31.700 0.237 0.000 1.977 252 T N -2.167 112.261 114.554 -0.209 0.000 2.893 252 T HA 0.462 4.801 4.350 -0.017 0.000 0.291 252 T C -2.306 171.919 174.700 -0.791 0.000 1.028 252 T CA -2.449 59.461 62.100 -0.318 0.000 0.995 252 T CB 2.396 71.164 68.868 -0.166 0.000 1.051 252 T HN -0.151 nan 8.240 nan 0.000 0.470 253 P HA 0.229 nan 4.420 nan 0.000 0.235 253 P C -0.265 176.846 177.300 -0.315 0.000 1.177 253 P CA 0.790 63.572 63.100 -0.530 0.000 0.785 253 P CB 0.165 31.769 31.700 -0.161 0.000 0.885 254 D N -1.888 118.355 120.400 -0.261 0.000 2.683 254 D HA 0.356 4.985 4.640 -0.017 0.000 0.246 254 D C -1.553 174.648 176.300 -0.166 0.000 1.238 254 D CA -0.363 53.528 54.000 -0.181 0.000 0.759 254 D CB 1.398 42.112 40.800 -0.143 0.000 1.349 254 D HN -0.246 nan 8.370 nan 0.000 0.426 255 V N 0.489 120.301 119.914 -0.171 0.000 3.313 255 V HA 0.099 4.208 4.120 -0.017 0.000 0.477 255 V C -0.518 175.411 176.094 -0.275 0.000 0.682 255 V CA 0.196 62.400 62.300 -0.160 0.000 2.019 255 V CB -0.967 30.856 31.823 -0.000 0.000 2.473 255 V HN 0.684 nan 8.190 nan 0.000 0.500 256 S N 1.867 117.278 115.700 -0.482 0.000 2.651 256 S HA 0.918 5.377 4.470 -0.017 0.000 0.279 256 S C -0.724 173.639 174.600 -0.395 0.000 1.148 256 S CA -0.244 57.584 58.200 -0.620 0.000 0.837 256 S CB 2.545 65.000 63.200 -1.241 0.000 1.138 256 S HN 1.735 nan 8.310 nan 0.000 0.478 257 V N 1.489 121.249 119.914 -0.257 0.000 2.808 257 V HA 0.643 4.752 4.120 -0.017 0.000 0.308 257 V C -1.363 174.677 176.094 -0.091 0.000 1.099 257 V CA -0.469 61.618 62.300 -0.355 0.000 0.920 257 V CB 1.884 33.051 31.823 -1.094 0.000 1.014 257 V HN 0.687 nan 8.190 nan 0.000 0.425 258 V N 5.218 125.094 119.914 -0.064 0.000 2.407 258 V HA 0.451 4.561 4.120 -0.017 0.000 0.278 258 V C -0.406 175.632 176.094 -0.094 0.000 1.037 258 V CA -0.226 62.051 62.300 -0.039 0.000 0.900 258 V CB 1.684 33.471 31.823 -0.060 0.000 0.983 258 V HN 0.949 nan 8.190 nan 0.000 0.459 259 D N 4.821 125.194 120.400 -0.045 0.000 2.462 259 D HA 0.320 4.949 4.640 -0.017 0.000 0.249 259 D C -0.858 175.449 176.300 0.011 0.000 1.117 259 D CA -0.381 53.602 54.000 -0.028 0.000 0.900 259 D CB 1.226 42.013 40.800 -0.021 0.000 1.039 259 D HN 0.339 nan 8.370 nan 0.000 0.516 260 L N 3.342 124.579 121.223 0.023 0.000 2.272 260 L HA 0.561 4.891 4.340 -0.017 0.000 0.289 260 L C -0.670 176.256 176.870 0.094 0.000 1.032 260 L CA 0.007 54.874 54.840 0.045 0.000 0.810 260 L CB 1.603 43.673 42.059 0.019 0.000 1.205 260 L HN 0.192 nan 8.230 nan 0.000 0.422 261 T N 6.460 121.049 114.554 0.058 0.000 2.779 261 T HA 0.666 5.006 4.350 -0.017 0.000 0.280 261 T C -0.771 173.926 174.700 -0.004 0.000 0.987 261 T CA -0.118 61.965 62.100 -0.029 0.000 0.966 261 T CB 0.668 69.457 68.868 -0.131 0.000 0.933 261 T HN 0.470 nan 8.240 nan 0.000 0.442 262 F N -0.125 119.659 119.950 -0.276 0.000 2.643 262 F HA 0.790 5.306 4.527 -0.017 0.000 0.314 262 F C -0.484 175.173 175.800 -0.239 0.000 1.096 262 F CA -1.259 56.621 58.000 -0.200 0.000 0.953 262 F CB 1.012 39.967 39.000 -0.074 0.000 1.345 262 F HN 0.470 nan 8.300 nan 0.000 0.468 263 T N 0.902 115.348 114.554 -0.181 0.000 2.758 263 T HA 0.820 5.160 4.350 -0.017 0.000 0.285 263 T C -0.104 174.638 174.700 0.070 0.000 0.981 263 T CA -0.320 61.656 62.100 -0.206 0.000 0.965 263 T CB 0.923 69.760 68.868 -0.052 0.000 0.927 263 T HN 1.124 nan 8.240 nan 0.000 0.448 264 A N 2.575 125.408 122.820 0.022 0.000 2.332 264 A HA 0.723 5.032 4.320 -0.017 0.000 0.258 264 A C 1.612 179.323 177.584 0.212 0.000 1.087 264 A CA -0.269 51.959 52.037 0.318 0.000 0.802 264 A CB -0.213 19.019 19.000 0.386 0.000 1.042 264 A HN 1.357 nan 8.150 nan 0.000 0.489 265 A N 0.749 123.702 122.820 0.221 0.000 2.123 265 A HA 0.257 4.567 4.320 -0.017 0.000 0.214 265 A C 1.042 178.697 177.584 0.117 0.000 1.152 265 A CA 1.096 53.218 52.037 0.141 0.000 0.728 265 A CB -0.172 18.898 19.000 0.118 0.000 0.814 265 A HN 0.885 nan 8.150 nan 0.000 0.464 266 R N -1.453 119.137 120.500 0.149 0.000 2.766 266 R HA 0.413 4.742 4.340 -0.017 0.000 0.270 266 R C -2.069 174.327 176.300 0.160 0.000 1.035 266 R CA -0.988 55.186 56.100 0.123 0.000 0.911 266 R CB 0.174 30.530 30.300 0.093 0.000 1.243 266 R HN -0.099 nan 8.270 nan 0.000 0.460 267 D N 1.028 121.505 120.400 0.128 0.000 2.450 267 D HA 0.220 4.850 4.640 -0.017 0.000 0.247 267 D C -0.212 176.200 176.300 0.186 0.000 1.162 267 D CA 0.938 55.024 54.000 0.144 0.000 0.879 267 D CB 1.389 42.247 40.800 0.097 0.000 1.163 267 D HN 0.506 nan 8.370 nan 0.000 0.472 268 T N -0.090 114.610 114.554 0.243 0.000 2.572 268 T HA 0.685 5.025 4.350 -0.017 0.000 0.274 268 T C -1.216 173.604 174.700 0.200 0.000 0.949 268 T CA -0.354 61.877 62.100 0.218 0.000 1.126 268 T CB 0.822 69.852 68.868 0.269 0.000 1.478 268 T HN 0.371 nan 8.240 nan 0.000 0.492 269 S N -0.341 115.377 115.700 0.029 0.000 2.607 269 S HA 0.535 4.995 4.470 -0.017 0.000 0.273 269 S C 0.493 174.883 174.600 -0.351 0.000 1.148 269 S CA -0.581 57.629 58.200 0.017 0.000 0.833 269 S CB 1.088 64.322 63.200 0.058 0.000 1.130 269 S HN 0.598 nan 8.310 nan 0.000 0.470 270 I N 1.346 121.782 120.570 -0.225 0.000 2.493 270 I HA -0.029 4.130 4.170 -0.017 0.000 0.254 270 I C 2.263 178.278 176.117 -0.170 0.000 1.160 270 I CA 1.649 62.770 61.300 -0.299 0.000 1.445 270 I CB -0.630 37.368 38.000 -0.004 0.000 1.086 270 I HN 0.781 nan 8.210 nan 0.000 0.433 271 Q N 0.394 120.149 119.800 -0.075 0.000 2.084 271 Q HA -0.206 4.124 4.340 -0.017 0.000 0.202 271 Q C 2.152 178.122 176.000 -0.050 0.000 0.978 271 Q CA 2.002 57.786 55.803 -0.033 0.000 0.844 271 Q CB -0.277 28.464 28.738 0.005 0.000 0.898 271 Q HN 0.557 nan 8.270 nan 0.000 0.426 272 E N -0.091 120.073 120.200 -0.060 0.000 2.072 272 E HA -0.143 4.197 4.350 -0.017 0.000 0.191 272 E C 1.949 178.520 176.600 -0.048 0.000 0.985 272 E CA 0.933 57.342 56.400 0.016 0.000 0.801 272 E CB -0.143 29.636 29.700 0.132 0.000 0.750 272 E HN 0.328 nan 8.360 nan 0.000 0.452 273 I N 1.302 121.636 120.570 -0.392 0.000 2.163 273 I HA -0.292 3.868 4.170 -0.017 0.000 0.243 273 I C 2.316 178.229 176.117 -0.341 0.000 1.085 273 I CA 1.527 62.450 61.300 -0.629 0.000 1.347 273 I CB -0.214 37.305 38.000 -0.801 0.000 1.044 273 I HN 0.108 nan 8.210 nan 0.000 0.408 274 D N 0.828 121.096 120.400 -0.219 0.000 2.092 274 D HA -0.211 4.419 4.640 -0.017 0.000 0.193 274 D C 2.203 178.439 176.300 -0.107 0.000 0.994 274 D CA 1.661 55.600 54.000 -0.100 0.000 0.828 274 D CB -0.003 40.828 40.800 0.053 0.000 0.963 274 D HN 0.292 nan 8.370 nan 0.000 0.450 275 A N 0.428 123.209 122.820 -0.064 0.000 1.917 275 A HA -0.073 4.236 4.320 -0.017 0.000 0.219 275 A C 2.374 179.929 177.584 -0.049 0.000 1.182 275 A CA 2.451 54.459 52.037 -0.048 0.000 0.633 275 A CB -1.185 17.812 19.000 -0.004 0.000 0.819 275 A HN 0.383 nan 8.150 nan 0.000 0.448 276 A N -0.441 122.375 122.820 -0.007 0.000 1.873 276 A HA 0.014 4.324 4.320 -0.017 0.000 0.215 276 A C 2.171 179.721 177.584 -0.058 0.000 1.186 276 A CA 1.435 53.502 52.037 0.052 0.000 0.616 276 A CB -0.593 18.578 19.000 0.285 0.000 0.823 276 A HN 0.465 nan 8.150 nan 0.000 0.442 277 L N -0.572 120.535 121.223 -0.193 0.000 2.046 277 L HA -0.220 4.110 4.340 -0.017 0.000 0.208 277 L C 2.581 179.317 176.870 -0.224 0.000 1.077 277 L CA 1.786 56.450 54.840 -0.294 0.000 0.747 277 L CB -0.432 41.220 42.059 -0.679 0.000 0.896 277 L HN 0.341 nan 8.230 nan 0.000 0.432 278 K N -0.275 119.959 120.400 -0.276 0.000 2.026 278 K HA -0.227 4.083 4.320 -0.017 0.000 0.208 278 K C 2.269 178.775 176.600 -0.157 0.000 1.048 278 K CA 1.476 57.520 56.287 -0.405 0.000 0.929 278 K CB -0.245 31.910 32.500 -0.574 0.000 0.713 278 K HN 0.176 nan 8.250 nan 0.000 0.439 279 R N 0.883 121.322 120.500 -0.101 0.000 2.073 279 R HA -0.131 4.198 4.340 -0.017 0.000 0.234 279 R C 2.269 178.533 176.300 -0.061 0.000 1.134 279 R CA 1.459 57.540 56.100 -0.033 0.000 0.952 279 R CB -0.261 30.043 30.300 0.007 0.000 0.850 279 R HN 0.212 nan 8.270 nan 0.000 0.433 280 A N 0.593 123.323 122.820 -0.149 0.000 1.902 280 A HA -0.200 4.109 4.320 -0.017 0.000 0.217 280 A C 2.192 179.576 177.584 -0.333 0.000 1.181 280 A CA 2.013 53.784 52.037 -0.443 0.000 0.623 280 A CB -0.794 17.893 19.000 -0.523 0.000 0.818 280 A HN 0.635 nan 8.150 nan 0.000 0.443 281 S N -0.079 115.542 115.700 -0.132 0.000 2.399 281 S HA -0.182 4.277 4.470 -0.017 0.000 0.231 281 S C 1.745 176.366 174.600 0.035 0.000 1.022 281 S CA 1.640 59.841 58.200 0.002 0.000 0.983 281 S CB -0.350 62.962 63.200 0.187 0.000 0.803 281 S HN 0.616 nan 8.310 nan 0.000 0.480 282 K N 0.911 121.337 120.400 0.044 0.000 2.365 282 K HA 0.067 4.376 4.320 -0.017 0.000 0.197 282 K C 1.959 178.580 176.600 0.035 0.000 1.042 282 K CA 1.233 57.557 56.287 0.061 0.000 0.987 282 K CB 0.065 32.616 32.500 0.085 0.000 0.779 282 K HN 0.766 nan 8.250 nan 0.000 0.484 283 T N -1.942 112.612 114.554 0.000 0.000 2.709 283 T HA -0.042 4.297 4.350 -0.017 0.000 0.174 283 T C 1.662 176.402 174.700 0.067 0.000 0.774 283 T CA -0.158 61.973 62.100 0.051 0.000 1.309 283 T CB -0.851 68.088 68.868 0.119 0.000 2.586 283 T HN 0.163 nan 8.240 nan 0.000 0.401 284 Y N 0.925 121.259 120.300 0.057 0.000 2.574 284 Y HA 0.386 4.934 4.550 -0.003 0.000 0.294 284 Y C 1.897 177.851 175.900 0.090 0.000 1.142 284 Y CA 0.286 58.429 58.100 0.072 0.000 1.314 284 Y CB -0.723 37.780 38.460 0.072 0.000 0.991 284 Y HN 0.078 nan 8.280 nan 0.000 0.555 285 M N 0.720 120.198 119.600 -0.203 0.000 2.333 285 M HA 0.169 4.638 4.480 -0.017 0.000 0.257 285 M C 0.318 176.594 176.300 -0.040 0.000 1.078 285 M CA -0.345 54.884 55.300 -0.118 0.000 1.005 285 M CB -0.364 32.094 32.600 -0.236 0.000 1.444 285 M HN 0.129 nan 8.290 nan 0.000 0.496 286 K N 0.907 121.298 120.400 -0.015 0.000 2.530 286 K HA 0.112 4.421 4.320 -0.017 0.000 0.280 286 K C 1.215 177.821 176.600 0.010 0.000 1.004 286 K CA 1.334 57.627 56.287 0.011 0.000 1.071 286 K CB 0.188 32.705 32.500 0.028 0.000 0.876 286 K HN 0.539 nan 8.250 nan 0.000 0.487 287 G N 3.541 112.346 108.800 0.009 0.000 2.212 287 G HA2 -0.252 3.698 3.960 -0.017 0.000 0.266 287 G HA3 -0.252 3.698 3.960 -0.017 0.000 0.266 287 G C 0.573 175.464 174.900 -0.014 0.000 0.978 287 G CA 0.400 45.497 45.100 -0.006 0.000 0.632 287 G HN 0.548 nan 8.290 nan 0.000 0.537 288 I N -0.993 119.572 120.570 -0.007 0.000 3.136 288 I HA 0.407 4.566 4.170 -0.017 0.000 0.262 288 I C 0.944 177.073 176.117 0.019 0.000 1.132 288 I CA 0.312 61.605 61.300 -0.012 0.000 1.450 288 I CB -0.574 37.409 38.000 -0.029 0.000 1.315 288 I HN 0.221 nan 8.210 nan 0.000 0.460 289 L N 1.458 122.695 121.223 0.024 0.000 2.296 289 L HA 0.740 5.069 4.340 -0.017 0.000 0.286 289 L C 0.006 176.938 176.870 0.104 0.000 1.023 289 L CA 0.015 54.890 54.840 0.058 0.000 0.812 289 L CB 1.172 43.243 42.059 0.020 0.000 1.223 289 L HN 0.125 nan 8.230 nan 0.000 0.421 290 G N 3.236 112.132 108.800 0.160 0.000 2.735 290 G HA2 0.634 4.584 3.960 -0.017 0.000 0.301 290 G HA3 0.634 4.584 3.960 -0.017 0.000 0.301 290 G C -1.835 173.271 174.900 0.342 0.000 1.279 290 G CA -0.355 44.862 45.100 0.194 0.000 1.019 290 G HN 0.756 nan 8.290 nan 0.000 0.497 291 Y N -2.268 118.132 120.300 0.167 0.000 2.638 291 Y HA 0.794 5.353 4.550 0.016 0.000 0.335 291 Y C -0.731 175.248 175.900 0.131 0.000 1.155 291 Y CA -1.157 57.062 58.100 0.199 0.000 1.046 291 Y CB 1.678 40.304 38.460 0.278 0.000 1.303 291 Y HN 0.758 nan 8.280 nan 0.000 0.460 292 T N 0.833 115.470 114.554 0.140 0.000 2.906 292 T HA 0.425 4.764 4.350 -0.017 0.000 0.295 292 T C -1.110 173.671 174.700 0.136 0.000 1.061 292 T CA -0.281 61.819 62.100 0.001 0.000 1.000 292 T CB 1.168 70.053 68.868 0.029 0.000 1.103 292 T HN 0.876 nan 8.240 nan 0.000 0.486 293 D N 1.538 121.988 120.400 0.082 0.000 2.571 293 D HA 0.257 4.886 4.640 -0.017 0.000 0.239 293 D C 0.272 176.591 176.300 0.032 0.000 1.267 293 D CA -0.308 53.748 54.000 0.094 0.000 0.823 293 D CB 0.291 41.182 40.800 0.151 0.000 1.056 293 D HN 0.563 nan 8.370 nan 0.000 0.494 294 E N 0.441 120.637 120.200 -0.007 0.000 2.254 294 E HA 0.215 4.555 4.350 -0.017 0.000 0.261 294 E C -0.105 176.480 176.600 -0.025 0.000 1.051 294 E CA -0.721 55.657 56.400 -0.037 0.000 0.902 294 E CB 1.118 30.763 29.700 -0.091 0.000 1.168 294 E HN 0.004 nan 8.360 nan 0.000 0.423 295 E N 1.909 122.088 120.200 -0.035 0.000 2.110 295 E HA 0.141 4.481 4.350 -0.017 0.000 0.300 295 E C -0.335 176.233 176.600 -0.053 0.000 1.278 295 E CA 0.060 56.450 56.400 -0.016 0.000 1.365 295 E CB -0.458 29.234 29.700 -0.013 0.000 1.283 295 E HN 0.276 nan 8.360 nan 0.000 0.490 296 L N 0.837 122.015 121.223 -0.074 0.000 2.399 296 L HA 0.466 4.796 4.340 -0.017 0.000 0.265 296 L C 0.668 177.457 176.870 -0.134 0.000 1.089 296 L CA -0.992 53.724 54.840 -0.206 0.000 0.802 296 L CB 1.082 42.859 42.059 -0.470 0.000 1.180 296 L HN 0.020 nan 8.230 nan 0.000 0.454 297 V N -2.087 117.688 119.914 -0.231 0.000 3.155 297 V HA 0.422 4.531 4.120 -0.017 0.000 0.313 297 V C 0.920 176.829 176.094 -0.308 0.000 1.162 297 V CA -0.023 62.178 62.300 -0.164 0.000 1.048 297 V CB 1.453 33.246 31.823 -0.050 0.000 1.092 297 V HN 0.895 nan 8.190 nan 0.000 0.447 298 S N 0.952 116.544 115.700 -0.179 0.000 2.374 298 S HA -0.204 4.255 4.470 -0.017 0.000 0.227 298 S C 1.989 176.553 174.600 -0.061 0.000 1.037 298 S CA 1.903 60.047 58.200 -0.093 0.000 1.024 298 S CB -1.170 62.131 63.200 0.168 0.000 0.861 298 S HN 1.857 nan 8.310 nan 0.000 0.456 299 A N 2.402 125.160 122.820 -0.102 0.000 1.986 299 A HA -0.171 4.138 4.320 -0.017 0.000 0.220 299 A C 1.852 179.316 177.584 -0.200 0.000 1.171 299 A CA 1.812 53.770 52.037 -0.131 0.000 0.640 299 A CB -0.909 18.017 19.000 -0.122 0.000 0.811 299 A HN 0.579 nan 8.150 nan 0.000 0.451 300 D N -1.071 119.135 120.400 -0.323 0.000 2.310 300 D HA -0.066 4.564 4.640 -0.017 0.000 0.212 300 D C 0.890 176.806 176.300 -0.640 0.000 0.965 300 D CA 0.863 54.554 54.000 -0.515 0.000 0.879 300 D CB -0.293 40.093 40.800 -0.689 0.000 0.921 300 D HN 0.606 nan 8.370 nan 0.000 0.510 301 F N 0.462 120.242 119.950 -0.285 0.000 2.765 301 F HA 0.236 4.747 4.527 -0.027 0.000 0.302 301 F C 1.131 176.863 175.800 -0.114 0.000 1.111 301 F CA -0.380 57.502 58.000 -0.196 0.000 1.359 301 F CB -0.033 38.846 39.000 -0.202 0.000 1.097 301 F HN -0.239 nan 8.300 nan 0.000 0.577 302 I N 2.088 122.637 120.570 -0.036 0.000 2.683 302 I HA -0.134 4.026 4.170 -0.017 0.000 0.286 302 I C 0.361 176.403 176.117 -0.125 0.000 1.175 302 I CA 0.472 61.724 61.300 -0.079 0.000 1.429 302 I CB 0.045 37.942 38.000 -0.173 0.000 1.371 302 I HN 0.344 nan 8.210 nan 0.000 0.569 303 N N 2.435 121.031 118.700 -0.173 0.000 2.948 303 N HA -0.188 4.542 4.740 -0.017 0.000 0.239 303 N C -0.030 175.435 175.510 -0.075 0.000 0.954 303 N CA 0.723 53.467 53.050 -0.509 0.000 0.941 303 N CB -1.249 36.958 38.487 -0.468 0.000 1.101 303 N HN 0.683 nan 8.380 nan 0.000 0.579 304 D N 1.428 121.906 120.400 0.131 0.000 2.343 304 D HA 0.093 4.723 4.640 -0.017 0.000 0.255 304 D C 1.080 177.573 176.300 0.322 0.000 1.187 304 D CA -0.029 54.090 54.000 0.198 0.000 0.875 304 D CB 0.305 41.236 40.800 0.218 0.000 1.136 304 D HN 0.437 nan 8.370 nan 0.000 0.469 305 N N 2.993 121.795 118.700 0.171 0.000 2.398 305 N HA -0.044 4.686 4.740 -0.017 0.000 0.188 305 N C 0.187 175.679 175.510 -0.030 0.000 1.122 305 N CA -0.420 52.599 53.050 -0.051 0.000 0.866 305 N CB 0.480 38.559 38.487 -0.679 0.000 0.970 305 N HN 0.055 nan 8.380 nan 0.000 0.462 306 R N 0.901 121.433 120.500 0.053 0.000 2.694 306 R HA 0.137 4.466 4.340 -0.017 0.000 0.268 306 R C 1.180 177.544 176.300 0.106 0.000 1.061 306 R CA 0.020 56.160 56.100 0.066 0.000 1.133 306 R CB 0.488 30.845 30.300 0.094 0.000 1.020 306 R HN 0.004 nan 8.270 nan 0.000 0.475 307 S N -0.507 115.237 115.700 0.073 0.000 2.428 307 S HA -0.010 4.450 4.470 -0.017 0.000 0.230 307 S C 0.336 174.994 174.600 0.096 0.000 1.014 307 S CA 0.838 59.086 58.200 0.080 0.000 0.957 307 S CB 0.143 63.355 63.200 0.020 0.000 0.784 307 S HN 0.529 nan 8.310 nan 0.000 0.499 308 S N -0.002 115.761 115.700 0.105 0.000 2.592 308 S HA 0.568 5.027 4.470 -0.017 0.000 0.275 308 S C -1.847 172.856 174.600 0.171 0.000 1.169 308 S CA -0.683 57.584 58.200 0.111 0.000 0.958 308 S CB 0.523 63.751 63.200 0.046 0.000 1.095 308 S HN 0.091 nan 8.310 nan 0.000 0.471 309 I N 5.478 126.179 120.570 0.218 0.000 2.464 309 I HA 0.311 4.470 4.170 -0.017 0.000 0.277 309 I C -0.492 175.827 176.117 0.336 0.000 1.040 309 I CA -0.519 60.953 61.300 0.286 0.000 1.153 309 I CB 0.880 39.089 38.000 0.347 0.000 1.274 309 I HN 0.684 nan 8.210 nan 0.000 0.469 310 Y N 5.536 125.970 120.300 0.223 0.000 2.632 310 Y HA 0.087 4.619 4.550 -0.030 0.000 0.329 310 Y C 0.364 176.440 175.900 0.294 0.000 1.174 310 Y CA -0.002 58.219 58.100 0.201 0.000 1.469 310 Y CB 0.383 38.927 38.460 0.141 0.000 1.242 310 Y HN 0.533 nan 8.280 nan 0.000 0.540 311 D N 4.666 124.923 120.400 -0.238 0.000 2.456 311 D HA 0.052 4.682 4.640 -0.017 0.000 0.219 311 D C 0.736 176.673 176.300 -0.606 0.000 1.126 311 D CA 0.232 54.142 54.000 -0.151 0.000 0.890 311 D CB 1.341 42.257 40.800 0.194 0.000 1.025 311 D HN 0.783 nan 8.370 nan 0.000 0.511 312 S N 3.865 119.210 115.700 -0.592 0.000 2.355 312 S HA -0.118 4.342 4.470 -0.017 0.000 0.222 312 S C 1.740 176.262 174.600 -0.131 0.000 1.031 312 S CA 0.929 58.847 58.200 -0.470 0.000 0.993 312 S CB 0.125 63.265 63.200 -0.099 0.000 0.859 312 S HN 0.397 nan 8.310 nan 0.000 0.453 313 K N 1.181 121.559 120.400 -0.037 0.000 2.057 313 K HA 0.005 4.314 4.320 -0.017 0.000 0.207 313 K C 2.348 178.965 176.600 0.027 0.000 1.049 313 K CA 1.256 57.553 56.287 0.017 0.000 0.931 313 K CB -0.769 31.754 32.500 0.038 0.000 0.714 313 K HN 0.472 nan 8.250 nan 0.000 0.440 314 A N 0.828 123.667 122.820 0.033 0.000 1.969 314 A HA -0.107 4.202 4.320 -0.017 0.000 0.218 314 A C 2.251 179.860 177.584 0.041 0.000 1.169 314 A CA 1.857 53.925 52.037 0.052 0.000 0.635 314 A CB -0.584 18.465 19.000 0.082 0.000 0.810 314 A HN 0.272 nan 8.150 nan 0.000 0.445 315 T N 0.084 114.652 114.554 0.024 0.000 2.809 315 T HA 0.045 4.385 4.350 -0.017 0.000 0.260 315 T C 1.792 176.554 174.700 0.103 0.000 1.039 315 T CA 1.162 63.319 62.100 0.096 0.000 1.141 315 T CB -0.291 68.704 68.868 0.212 0.000 0.869 315 T HN 0.337 nan 8.240 nan 0.000 0.437 316 L N 0.836 122.108 121.223 0.083 0.000 2.141 316 L HA -0.059 4.271 4.340 -0.017 0.000 0.209 316 L C 2.666 179.577 176.870 0.069 0.000 1.094 316 L CA 1.228 56.115 54.840 0.079 0.000 0.763 316 L CB -0.444 41.654 42.059 0.067 0.000 0.908 316 L HN 0.315 nan 8.230 nan 0.000 0.437 317 Q N -0.540 119.295 119.800 0.059 0.000 2.389 317 Q HA 0.006 4.336 4.340 -0.017 0.000 0.204 317 Q C 0.632 176.665 176.000 0.055 0.000 0.944 317 Q CA 0.519 56.354 55.803 0.052 0.000 0.908 317 Q CB 0.324 29.089 28.738 0.045 0.000 1.002 317 Q HN 0.465 nan 8.270 nan 0.000 0.493 318 N N 0.394 119.133 118.700 0.065 0.000 2.351 318 N HA 0.156 4.885 4.740 -0.017 0.000 0.254 318 N C -0.724 174.835 175.510 0.082 0.000 1.241 318 N CA 0.035 53.123 53.050 0.064 0.000 0.883 318 N CB 0.610 39.130 38.487 0.055 0.000 1.202 318 N HN 0.158 nan 8.380 nan 0.000 0.512 319 N N 0.439 119.197 118.700 0.098 0.000 2.483 319 N HA 0.412 5.142 4.740 -0.017 0.000 0.285 319 N C -0.362 175.203 175.510 0.092 0.000 1.210 319 N CA -0.505 52.620 53.050 0.125 0.000 0.931 319 N CB 1.962 40.566 38.487 0.196 0.000 1.220 319 N HN -0.053 nan 8.380 nan 0.000 0.542 320 L N 2.409 123.680 121.223 0.079 0.000 2.331 320 L HA 0.281 4.611 4.340 -0.017 0.000 0.278 320 L C -1.805 175.094 176.870 0.048 0.000 1.106 320 L CA -1.442 53.418 54.840 0.033 0.000 0.824 320 L CB 0.604 42.650 42.059 -0.021 0.000 1.142 320 L HN 0.302 nan 8.230 nan 0.000 0.443 321 P HA 0.035 nan 4.420 nan 0.000 0.268 321 P C -0.394 176.929 177.300 0.037 0.000 1.204 321 P CA -0.189 62.936 63.100 0.042 0.000 0.768 321 P CB 0.630 32.346 31.700 0.028 0.000 0.842 322 K N -1.428 119.006 120.400 0.057 0.000 3.349 322 K HA -0.233 4.076 4.320 -0.017 0.000 0.310 322 K C 0.457 177.088 176.600 0.051 0.000 1.267 322 K CA 1.056 57.375 56.287 0.054 0.000 0.920 322 K CB -1.328 31.190 32.500 0.030 0.000 1.240 322 K HN 0.544 nan 8.250 nan 0.000 0.453 323 E N 1.232 121.462 120.200 0.050 0.000 2.398 323 E HA 0.076 4.415 4.350 -0.017 0.000 0.263 323 E C 0.660 177.291 176.600 0.052 0.000 1.046 323 E CA 0.251 56.633 56.400 -0.030 0.000 0.908 323 E CB 0.678 30.283 29.700 -0.160 0.000 0.963 323 E HN 0.194 nan 8.360 nan 0.000 0.431 324 R N 2.837 123.315 120.500 -0.036 0.000 2.419 324 R HA 0.283 4.612 4.340 -0.017 0.000 0.235 324 R C 0.896 177.264 176.300 0.113 0.000 0.899 324 R CA -0.076 56.103 56.100 0.132 0.000 1.048 324 R CB 0.638 30.985 30.300 0.079 0.000 1.182 324 R HN 0.385 nan 8.270 nan 0.000 0.544 325 R N -1.060 119.252 120.500 -0.315 0.000 2.716 325 R HA 0.170 4.500 4.340 -0.017 0.000 0.186 325 R C -0.214 175.652 176.300 -0.723 0.000 0.830 325 R CA 0.135 56.072 56.100 -0.271 0.000 1.059 325 R CB 0.253 30.489 30.300 -0.108 0.000 1.531 325 R HN -0.052 nan 8.270 nan 0.000 0.633 326 F N 2.113 121.414 119.950 -1.082 0.000 2.350 326 F HA 0.474 4.991 4.527 -0.016 0.000 0.365 326 F C -1.054 174.108 175.800 -1.063 0.000 1.122 326 F CA -0.590 56.903 58.000 -0.846 0.000 1.139 326 F CB 0.350 39.064 39.000 -0.476 0.000 1.220 326 F HN -0.238 nan 8.300 nan 0.000 0.499 327 F N 4.348 123.920 119.950 -0.630 0.000 2.588 327 F HA 0.439 4.958 4.527 -0.013 0.000 0.314 327 F C -0.589 175.059 175.800 -0.253 0.000 1.069 327 F CA -1.185 56.584 58.000 -0.385 0.000 0.931 327 F CB 1.934 40.679 39.000 -0.426 0.000 1.260 327 F HN 0.201 nan 8.300 nan 0.000 0.465 328 K N 2.964 123.463 120.400 0.165 0.000 2.274 328 K HA 0.758 5.068 4.320 -0.017 0.000 0.262 328 K C -1.603 175.113 176.600 0.193 0.000 0.961 328 K CA -0.308 56.065 56.287 0.144 0.000 0.833 328 K CB 1.059 33.622 32.500 0.104 0.000 1.102 328 K HN 0.719 nan 8.250 nan 0.000 0.436 329 I N 4.151 124.832 120.570 0.184 0.000 2.465 329 I HA 0.273 4.432 4.170 -0.017 0.000 0.291 329 I C -0.838 175.347 176.117 0.114 0.000 1.014 329 I CA -1.234 60.173 61.300 0.179 0.000 1.093 329 I CB 2.162 40.236 38.000 0.123 0.000 1.267 329 I HN 0.274 nan 8.210 nan 0.000 0.431 330 V N 4.656 124.644 119.914 0.122 0.000 2.417 330 V HA 0.538 4.647 4.120 -0.017 0.000 0.291 330 V C -0.172 175.917 176.094 -0.008 0.000 1.024 330 V CA -0.297 61.987 62.300 -0.027 0.000 0.861 330 V CB 1.585 33.352 31.823 -0.093 0.000 0.985 330 V HN 0.771 nan 8.190 nan 0.000 0.436 331 S N 3.945 119.575 115.700 -0.117 0.000 2.548 331 S HA 0.689 5.148 4.470 -0.017 0.000 0.276 331 S C -1.562 172.946 174.600 -0.155 0.000 1.129 331 S CA -0.570 57.614 58.200 -0.027 0.000 0.931 331 S CB 0.940 64.196 63.200 0.094 0.000 1.068 331 S HN 0.537 nan 8.310 nan 0.000 0.480 332 W N 3.471 124.677 121.300 -0.156 0.000 2.415 332 W HA 0.687 5.335 4.660 -0.020 0.000 0.355 332 W C -0.613 175.911 176.519 0.008 0.000 1.161 332 W CA -0.302 56.867 57.345 -0.293 0.000 1.315 332 W CB 0.828 29.582 29.460 -1.176 0.000 1.261 332 W HN 0.657 nan 8.180 nan 0.000 0.636 333 Y N -0.918 119.412 120.300 0.051 0.000 2.482 333 Y HA 0.296 4.834 4.550 -0.021 0.000 0.334 333 Y C -1.072 174.895 175.900 0.111 0.000 1.091 333 Y CA -2.501 55.648 58.100 0.081 0.000 1.027 333 Y CB 0.566 39.063 38.460 0.062 0.000 1.306 333 Y HN 0.340 nan 8.280 nan 0.000 0.446 334 D N 3.644 124.175 120.400 0.218 0.000 2.402 334 D HA 0.040 4.669 4.640 -0.017 0.000 0.235 334 D C 0.695 177.113 176.300 0.196 0.000 1.226 334 D CA 0.101 54.206 54.000 0.175 0.000 0.918 334 D CB 0.446 41.435 40.800 0.315 0.000 1.043 334 D HN 0.827 nan 8.370 nan 0.000 0.506 335 N N 3.132 121.818 118.700 -0.023 0.000 2.364 335 N HA -0.185 4.545 4.740 -0.017 0.000 0.183 335 N C 0.809 176.440 175.510 0.201 0.000 1.022 335 N CA 0.845 53.941 53.050 0.077 0.000 0.883 335 N CB 0.155 38.528 38.487 -0.191 0.000 0.965 335 N HN 0.550 nan 8.380 nan 0.000 0.438 336 E N -0.112 120.231 120.200 0.238 0.000 2.057 336 E HA -0.015 4.325 4.350 -0.017 0.000 0.190 336 E C 1.629 178.437 176.600 0.346 0.000 0.969 336 E CA 0.256 56.833 56.400 0.295 0.000 0.812 336 E CB -0.143 29.782 29.700 0.375 0.000 0.777 336 E HN 0.377 nan 8.360 nan 0.000 0.455 337 W N 1.329 122.718 121.300 0.148 0.000 2.452 337 W HA -0.060 4.584 4.660 -0.027 0.000 0.313 337 W C 2.170 178.813 176.519 0.207 0.000 1.176 337 W CA 1.529 58.943 57.345 0.115 0.000 1.350 337 W CB -0.246 29.283 29.460 0.115 0.000 1.148 337 W HN 0.127 nan 8.180 nan 0.000 0.498 338 G N -0.322 108.678 108.800 0.333 0.000 2.476 338 G HA2 -0.411 3.539 3.960 -0.017 0.000 0.218 338 G HA3 -0.411 3.539 3.960 -0.017 0.000 0.218 338 G C 1.294 176.275 174.900 0.134 0.000 1.164 338 G CA 1.326 46.544 45.100 0.196 0.000 0.768 338 G HN 0.423 nan 8.290 nan 0.000 0.560 339 Y N 1.862 122.211 120.300 0.081 0.000 2.207 339 Y HA -0.164 4.375 4.550 -0.018 0.000 0.287 339 Y C 3.131 179.003 175.900 -0.046 0.000 1.156 339 Y CA 1.931 60.049 58.100 0.031 0.000 1.182 339 Y CB -0.028 38.477 38.460 0.075 0.000 0.979 339 Y HN 0.241 nan 8.280 nan 0.000 0.521 340 S N -0.798 114.872 115.700 -0.050 0.000 2.368 340 S HA -0.193 4.266 4.470 -0.017 0.000 0.224 340 S C 1.739 176.103 174.600 -0.394 0.000 1.029 340 S CA 1.171 59.225 58.200 -0.243 0.000 0.988 340 S CB -0.516 62.507 63.200 -0.295 0.000 0.838 340 S HN 0.608 nan 8.310 nan 0.000 0.462 341 H N 1.098 119.917 119.070 -0.419 0.000 2.387 341 H HA 0.047 4.598 4.556 -0.008 0.000 0.299 341 H C 2.240 177.386 175.328 -0.305 0.000 1.090 341 H CA 1.089 56.914 56.048 -0.372 0.000 1.332 341 H CB 0.084 29.639 29.762 -0.345 0.000 1.386 341 H HN 0.155 nan 8.280 nan 0.000 0.516 342 R N 0.462 120.837 120.500 -0.208 0.000 2.092 342 R HA -0.063 4.267 4.340 -0.017 0.000 0.231 342 R C 2.530 178.619 176.300 -0.350 0.000 1.119 342 R CA 0.435 56.369 56.100 -0.277 0.000 0.970 342 R CB -0.961 29.161 30.300 -0.296 0.000 0.864 342 R HN 0.171 nan 8.270 nan 0.000 0.440 343 V N 0.804 120.452 119.914 -0.443 0.000 2.332 343 V HA -0.217 3.892 4.120 -0.017 0.000 0.248 343 V C 2.572 178.497 176.094 -0.282 0.000 1.055 343 V CA 1.660 63.735 62.300 -0.376 0.000 1.038 343 V CB -0.533 31.075 31.823 -0.358 0.000 0.651 343 V HN 0.010 nan 8.190 nan 0.000 0.450 344 V N 0.118 119.859 119.914 -0.288 0.000 2.261 344 V HA -0.262 3.848 4.120 -0.017 0.000 0.246 344 V C 2.313 178.271 176.094 -0.226 0.000 1.047 344 V CA 2.244 64.388 62.300 -0.261 0.000 1.015 344 V CB -0.783 30.857 31.823 -0.306 0.000 0.642 344 V HN 0.528 nan 8.190 nan 0.000 0.446 345 D N -0.126 120.146 120.400 -0.214 0.000 2.158 345 D HA -0.180 4.449 4.640 -0.017 0.000 0.197 345 D C 1.898 178.075 176.300 -0.204 0.000 0.995 345 D CA 1.343 55.225 54.000 -0.195 0.000 0.846 345 D CB -0.271 40.404 40.800 -0.207 0.000 0.941 345 D HN 0.368 nan 8.370 nan 0.000 0.456 346 L N 0.296 121.381 121.223 -0.230 0.000 2.023 346 L HA -0.091 4.238 4.340 -0.017 0.000 0.205 346 L C 2.260 179.022 176.870 -0.180 0.000 1.073 346 L CA 1.200 55.916 54.840 -0.207 0.000 0.745 346 L CB -0.619 41.304 42.059 -0.227 0.000 0.900 346 L HN -0.132 nan 8.230 nan 0.000 0.435 347 V N 0.466 120.249 119.914 -0.218 0.000 2.282 347 V HA -0.352 3.758 4.120 -0.017 0.000 0.249 347 V C 2.827 178.728 176.094 -0.322 0.000 1.057 347 V CA 2.273 64.404 62.300 -0.281 0.000 1.032 347 V CB -0.768 30.880 31.823 -0.291 0.000 0.645 347 V HN 0.474 nan 8.190 nan 0.000 0.447 348 R N -0.910 119.447 120.500 -0.238 0.000 2.096 348 R HA -0.202 4.128 4.340 -0.017 0.000 0.235 348 R C 2.301 178.534 176.300 -0.112 0.000 1.127 348 R CA 1.937 57.925 56.100 -0.187 0.000 0.968 348 R CB -0.555 29.661 30.300 -0.140 0.000 0.861 348 R HN 0.726 nan 8.270 nan 0.000 0.440 349 H N 0.521 119.497 119.070 -0.157 0.000 2.357 349 H HA 0.008 4.554 4.556 -0.017 0.000 0.301 349 H C 2.041 177.346 175.328 -0.039 0.000 1.082 349 H CA 1.717 57.715 56.048 -0.083 0.000 1.342 349 H CB -0.014 29.691 29.762 -0.095 0.000 1.389 349 H HN 0.018 nan 8.280 nan 0.000 0.511 350 M N -0.262 119.244 119.600 -0.158 0.000 2.229 350 M HA -0.071 4.398 4.480 -0.017 0.000 0.264 350 M C 2.597 178.922 176.300 0.043 0.000 1.063 350 M CA 1.221 56.419 55.300 -0.169 0.000 1.114 350 M CB -0.059 32.347 32.600 -0.323 0.000 1.387 350 M HN 0.484 nan 8.290 nan 0.000 0.420 351 A N 0.521 123.277 122.820 -0.107 0.000 1.902 351 A HA -0.184 4.125 4.320 -0.017 0.000 0.217 351 A C 2.317 179.912 177.584 0.020 0.000 1.181 351 A CA 2.253 54.248 52.037 -0.070 0.000 0.623 351 A CB -0.902 17.944 19.000 -0.258 0.000 0.818 351 A HN 0.574 nan 8.150 nan 0.000 0.443 352 S N -0.276 115.400 115.700 -0.040 0.000 2.345 352 S HA -0.123 4.336 4.470 -0.017 0.000 0.220 352 S C 1.888 176.490 174.600 0.003 0.000 1.031 352 S CA 1.223 59.409 58.200 -0.024 0.000 0.996 352 S CB -0.362 62.810 63.200 -0.047 0.000 0.882 352 S HN 0.440 nan 8.310 nan 0.000 0.445 353 K N 1.252 121.643 120.400 -0.015 0.000 2.147 353 K HA -0.064 4.245 4.320 -0.017 0.000 0.205 353 K C 1.589 178.239 176.600 0.082 0.000 1.049 353 K CA 1.366 57.673 56.287 0.035 0.000 0.936 353 K CB -0.603 31.937 32.500 0.067 0.000 0.722 353 K HN 0.415 nan 8.250 nan 0.000 0.446 354 D N 0.263 120.762 120.400 0.165 0.000 2.144 354 D HA -0.092 4.538 4.640 -0.017 0.000 0.200 354 D C 1.485 177.837 176.300 0.087 0.000 0.978 354 D CA 0.995 55.089 54.000 0.157 0.000 0.833 354 D CB 0.110 41.065 40.800 0.258 0.000 0.961 354 D HN -0.031 nan 8.370 nan 0.000 0.470 355 R N -0.714 119.833 120.500 0.079 0.000 2.393 355 R HA 0.304 4.634 4.340 -0.017 0.000 0.244 355 R C 1.413 177.731 176.300 0.030 0.000 0.920 355 R CA 0.087 56.218 56.100 0.052 0.000 1.076 355 R CB 0.487 30.822 30.300 0.058 0.000 1.119 355 R HN -0.105 nan 8.270 nan 0.000 0.524 356 S N -1.209 114.506 115.700 0.025 0.000 2.564 356 S HA 0.262 4.722 4.470 -0.017 0.000 0.231 356 S C 1.443 176.047 174.600 0.006 0.000 1.067 356 S CA 0.388 58.596 58.200 0.014 0.000 0.908 356 S CB 0.808 64.016 63.200 0.013 0.000 0.809 356 S HN 0.374 nan 8.310 nan 0.000 0.491 357 A N 1.731 124.552 122.820 0.003 0.000 1.909 357 A HA 0.336 4.646 4.320 -0.017 0.000 0.209 357 A C 2.067 179.644 177.584 -0.012 0.000 1.247 357 A CA 0.938 52.968 52.037 -0.011 0.000 0.660 357 A CB -0.760 18.223 19.000 -0.028 0.000 0.910 357 A HN 0.377 nan 8.150 nan 0.000 0.465 358 R N -0.598 119.897 120.500 -0.008 0.000 2.319 358 R HA 0.618 4.948 4.340 -0.017 0.000 0.204 358 R C 0.464 176.763 176.300 -0.001 0.000 0.954 358 R CA 1.141 57.236 56.100 -0.008 0.000 1.066 358 R CB -2.018 28.278 30.300 -0.006 0.000 0.991 358 R HN 1.405 nan 8.270 nan 0.000 0.486 359 L N 0.000 121.225 121.223 0.004 0.000 2.949 359 L HA 0.000 4.330 4.340 -0.017 0.000 0.249 359 L CA 0.000 54.844 54.840 0.006 0.000 0.813 359 L CB 0.000 42.068 42.059 0.014 0.000 0.961 359 L HN 0.000 nan 8.230 nan 0.000 0.502