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 2x2r_1_B DATA FIRST_RESID 17 DATA SEQUENCE KNIQVVVRCR PFNLAERKAS AHSIVECDPV RKEVSVRTGG LADKSSRKTY DATA SEQUENCE TFDMVFGAST KQIDVYRSVV CPILDEVIMG YNCTIFAYGQ TGTGKTFTME DATA SEQUENCE GERSPNEEYT WEEDPLAGII PRTLHQIFEK LTDNGTEFSV KVSLLEIYNE DATA SEQUENCE ELFDLLNPSS DVSERLQMFD DPRNKRGVII KGLEEITVHN KDEVYQILEK DATA SEQUENCE GAAKRTTAAT LMNAYSSRSH SVFSVTIHMK ETTXXXXXLV KIGKLNLVDL DATA SEQUENCE AGSEXXXXXX XXXXXXXXXX XXNQSLLTLG RVITALVERT PHVPYRESKL DATA SEQUENCE TRILQDSLGG RTRTSIIATI SPASLNLEET LSTLEYAHRA KNILNKP 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 17 K HA 0.000 nan 4.320 nan 0.000 0.191 17 K C 0.000 176.586 176.600 -0.023 0.000 0.988 17 K CA 0.000 56.272 56.287 -0.026 0.000 0.838 17 K CB 0.000 32.481 32.500 -0.032 0.000 1.064 18 N N 3.283 121.966 118.700 -0.029 0.000 2.384 18 N HA 0.468 6.665 4.740 2.427 0.000 0.301 18 N C -0.151 175.341 175.510 -0.031 0.000 1.133 18 N CA -0.732 52.300 53.050 -0.030 0.000 0.853 18 N CB 1.333 39.796 38.487 -0.040 0.000 1.241 18 N HN 0.494 nan 8.380 nan 0.000 0.502 19 I N 1.320 121.873 120.570 -0.027 0.000 2.821 19 I HA -0.154 5.472 4.170 2.427 0.000 0.294 19 I C 1.248 177.338 176.117 -0.046 0.000 1.210 19 I CA 0.665 61.945 61.300 -0.033 0.000 1.430 19 I CB 0.128 38.112 38.000 -0.027 0.000 1.356 19 I HN 0.331 nan 8.210 nan 0.000 0.563 20 Q N 6.202 125.971 119.800 -0.051 0.000 2.288 20 Q HA 0.413 6.209 4.340 2.427 0.000 0.254 20 Q C -1.452 174.523 176.000 -0.042 0.000 0.932 20 Q CA -0.472 55.308 55.803 -0.040 0.000 0.902 20 Q CB 1.329 30.044 28.738 -0.039 0.000 1.203 20 Q HN 0.511 nan 8.270 nan 0.000 0.415 21 V N 5.232 125.153 119.914 0.011 0.000 2.525 21 V HA 0.474 6.050 4.120 2.427 0.000 0.299 21 V C -0.319 175.821 176.094 0.076 0.000 1.034 21 V CA -0.736 61.591 62.300 0.045 0.000 0.863 21 V CB 1.402 33.319 31.823 0.156 0.000 0.999 21 V HN 0.691 nan 8.190 nan 0.000 0.423 22 V N 3.152 123.046 119.914 -0.033 0.000 3.074 22 V HA 0.922 6.499 4.120 2.427 0.000 0.314 22 V C -0.779 175.177 176.094 -0.229 0.000 1.117 22 V CA -0.780 61.477 62.300 -0.071 0.000 1.014 22 V CB 2.328 34.198 31.823 0.078 0.000 1.057 22 V HN 0.491 nan 8.190 nan 0.000 0.438 23 V N 2.612 122.365 119.914 -0.270 0.000 2.604 23 V HA 0.676 6.253 4.120 2.427 0.000 0.305 23 V C -0.195 175.903 176.094 0.007 0.000 1.043 23 V CA -0.641 61.490 62.300 -0.281 0.000 0.888 23 V CB 1.776 33.280 31.823 -0.531 0.000 0.995 23 V HN 1.079 nan 8.190 nan 0.000 0.429 24 R N 2.939 123.465 120.500 0.042 0.000 2.476 24 R HA 0.603 6.400 4.340 2.427 0.000 0.305 24 R C -1.179 175.140 176.300 0.031 0.000 0.965 24 R CA -0.306 55.865 56.100 0.118 0.000 0.867 24 R CB 1.415 31.785 30.300 0.115 0.000 1.176 24 R HN 0.805 nan 8.270 nan 0.000 0.447 25 C N 5.654 124.969 119.300 0.025 0.000 2.330 25 C HA 0.537 6.453 4.460 2.427 0.000 0.344 25 C C 0.398 175.363 174.990 -0.042 0.000 1.273 25 C CA -0.657 58.344 59.018 -0.028 0.000 1.879 25 C CB 0.187 27.901 27.740 -0.042 0.000 2.376 25 C HN 1.010 nan 8.230 nan 0.000 0.534 26 R N 5.593 126.041 120.500 -0.086 0.000 2.543 26 R HA 0.712 6.508 4.340 2.427 0.000 0.268 26 R C -2.738 173.463 176.300 -0.164 0.000 1.067 26 R CA -1.089 54.943 56.100 -0.114 0.000 1.142 26 R CB -0.102 30.114 30.300 -0.140 0.000 1.110 26 R HN 0.419 nan 8.270 nan 0.000 0.549 27 P HA 0.049 nan 4.420 nan 0.000 0.274 27 P C -0.751 176.460 177.300 -0.149 0.000 1.246 27 P CA -0.373 62.649 63.100 -0.129 0.000 0.795 27 P CB 0.279 31.954 31.700 -0.042 0.000 1.006 28 F N 0.758 120.696 119.950 -0.021 0.000 2.602 28 F HA 0.002 5.986 4.527 2.428 0.000 0.367 28 F C 1.649 177.428 175.800 -0.035 0.000 1.126 28 F CA 0.470 58.458 58.000 -0.019 0.000 1.321 28 F CB -0.044 38.954 39.000 -0.003 0.000 1.094 28 F HN 0.375 nan 8.300 nan 0.000 0.594 29 N N 2.013 120.816 118.700 0.170 0.000 2.491 29 N HA 0.207 6.403 4.740 2.427 0.000 0.279 29 N C 0.430 175.985 175.510 0.076 0.000 1.236 29 N CA -0.739 52.355 53.050 0.074 0.000 0.982 29 N CB 0.456 38.956 38.487 0.022 0.000 1.194 29 N HN 0.459 nan 8.380 nan 0.000 0.582 30 L N -0.855 120.389 121.223 0.035 0.000 2.093 30 L HA -0.067 5.730 4.340 2.427 0.000 0.208 30 L C 2.123 179.000 176.870 0.011 0.000 1.085 30 L CA 1.914 56.765 54.840 0.020 0.000 0.755 30 L CB -1.493 40.572 42.059 0.010 0.000 0.904 30 L HN 0.860 nan 8.230 nan 0.000 0.435 31 A N -0.477 122.352 122.820 0.016 0.000 1.969 31 A HA -0.192 5.584 4.320 2.427 0.000 0.218 31 A C 2.122 179.712 177.584 0.010 0.000 1.169 31 A CA 1.232 53.274 52.037 0.009 0.000 0.635 31 A CB -0.264 18.742 19.000 0.010 0.000 0.810 31 A HN 0.447 nan 8.150 nan 0.000 0.445 32 E N -0.310 119.914 120.200 0.041 0.000 2.047 32 E HA -0.157 5.649 4.350 2.427 0.000 0.191 32 E C 2.308 178.872 176.600 -0.060 0.000 0.987 32 E CA 1.063 57.492 56.400 0.050 0.000 0.799 32 E CB -0.156 29.681 29.700 0.228 0.000 0.752 32 E HN 0.536 nan 8.360 nan 0.000 0.449 33 R N 0.894 121.351 120.500 -0.072 0.000 2.096 33 R HA -0.101 5.696 4.340 2.427 0.000 0.235 33 R C 2.318 178.561 176.300 -0.095 0.000 1.127 33 R CA 0.917 56.932 56.100 -0.141 0.000 0.968 33 R CB -0.230 30.019 30.300 -0.085 0.000 0.861 33 R HN 0.018 nan 8.270 nan 0.000 0.440 34 K N 0.921 121.289 120.400 -0.054 0.000 2.217 34 K HA -0.011 5.766 4.320 2.427 0.000 0.202 34 K C 1.463 178.035 176.600 -0.048 0.000 1.051 34 K CA 1.019 57.281 56.287 -0.042 0.000 0.952 34 K CB 0.132 32.617 32.500 -0.024 0.000 0.736 34 K HN 0.141 nan 8.250 nan 0.000 0.453 35 A N 0.361 123.149 122.820 -0.054 0.000 2.278 35 A HA 0.109 5.885 4.320 2.427 0.000 0.212 35 A C 0.373 177.903 177.584 -0.089 0.000 1.213 35 A CA 0.367 52.369 52.037 -0.057 0.000 0.840 35 A CB -0.033 18.942 19.000 -0.041 0.000 0.866 35 A HN 0.252 nan 8.150 nan 0.000 0.489 36 S N -1.429 114.208 115.700 -0.105 0.000 3.641 36 S HA -0.175 5.752 4.470 2.427 0.000 0.346 36 S C 0.561 175.056 174.600 -0.176 0.000 1.074 36 S CA 0.327 58.452 58.200 -0.124 0.000 1.026 36 S CB -2.251 60.892 63.200 -0.096 0.000 0.908 36 S HN 1.667 nan 8.310 nan 0.000 0.479 37 A N 1.199 123.903 122.820 -0.193 0.000 2.511 37 A HA 0.449 6.225 4.320 2.427 0.000 0.242 37 A C 0.337 177.869 177.584 -0.087 0.000 1.069 37 A CA 0.285 52.234 52.037 -0.147 0.000 0.763 37 A CB 0.135 19.116 19.000 -0.032 0.000 1.001 37 A HN 0.479 nan 8.150 nan 0.000 0.498 38 H N 1.021 120.084 119.070 -0.011 0.000 2.481 38 H HA 0.410 6.423 4.556 2.427 0.000 0.339 38 H C 0.592 176.086 175.328 0.277 0.000 1.131 38 H CA -0.403 55.683 56.048 0.064 0.000 1.301 38 H CB 1.439 31.234 29.762 0.055 0.000 1.476 38 H HN 0.640 nan 8.280 nan 0.000 0.529 39 S N 1.392 117.384 115.700 0.488 0.000 2.564 39 S HA 0.206 6.132 4.470 2.427 0.000 0.278 39 S C 1.272 175.993 174.600 0.200 0.000 1.333 39 S CA -0.545 57.884 58.200 0.383 0.000 1.048 39 S CB -0.100 63.280 63.200 0.299 0.000 0.900 39 S HN 0.636 nan 8.310 nan 0.000 0.505 40 I N 1.934 122.584 120.570 0.134 0.000 4.147 40 I HA 0.479 6.105 4.170 2.427 0.000 0.329 40 I C -0.872 175.287 176.117 0.069 0.000 1.424 40 I CA -0.445 60.913 61.300 0.097 0.000 1.127 40 I CB 0.687 38.744 38.000 0.094 0.000 1.128 40 I HN 0.208 nan 8.210 nan 0.000 0.417 41 V N 2.264 122.207 119.914 0.049 0.000 2.448 41 V HA 0.513 6.089 4.120 2.427 0.000 0.295 41 V C -0.496 175.617 176.094 0.032 0.000 1.025 41 V CA -0.301 62.020 62.300 0.034 0.000 0.859 41 V CB 1.864 33.685 31.823 -0.004 0.000 0.988 41 V HN 0.170 nan 8.190 nan 0.000 0.431 42 E N 2.641 122.868 120.200 0.045 0.000 2.218 42 E HA 0.418 6.224 4.350 2.427 0.000 0.263 42 E C -1.357 175.271 176.600 0.046 0.000 0.879 42 E CA -0.304 56.120 56.400 0.040 0.000 0.762 42 E CB 2.032 31.756 29.700 0.039 0.000 1.166 42 E HN 0.650 nan 8.360 nan 0.000 0.415 43 C N 2.096 121.418 119.300 0.036 0.000 2.329 43 C HA 0.401 6.317 4.460 2.427 0.000 0.329 43 C C 0.168 175.174 174.990 0.027 0.000 1.275 43 C CA -0.696 58.344 59.018 0.036 0.000 1.726 43 C CB 0.501 28.257 27.740 0.026 0.000 2.291 43 C HN 0.560 nan 8.230 nan 0.000 0.514 44 D N 3.474 123.890 120.400 0.026 0.000 2.446 44 D HA 0.300 6.396 4.640 2.427 0.000 0.251 44 D C -1.764 174.534 176.300 -0.003 0.000 1.137 44 D CA -1.772 52.237 54.000 0.014 0.000 0.890 44 D CB 1.614 42.425 40.800 0.018 0.000 1.071 44 D HN 0.149 nan 8.370 nan 0.000 0.528 45 P HA -0.149 nan 4.420 nan 0.000 0.216 45 P C 1.602 178.877 177.300 -0.042 0.000 1.150 45 P CA 0.581 63.647 63.100 -0.057 0.000 0.843 45 P CB 0.540 32.217 31.700 -0.039 0.000 0.787 46 V N -0.133 119.769 119.914 -0.018 0.000 2.270 46 V HA -0.175 5.402 4.120 2.427 0.000 0.245 46 V C 2.409 178.497 176.094 -0.011 0.000 1.043 46 V CA 1.753 64.046 62.300 -0.013 0.000 1.014 46 V CB -0.958 30.863 31.823 -0.005 0.000 0.645 46 V HN 0.041 nan 8.190 nan 0.000 0.447 47 R N -0.197 120.300 120.500 -0.005 0.000 2.276 47 R HA 0.030 5.827 4.340 2.427 0.000 0.203 47 R C 0.544 176.846 176.300 0.005 0.000 1.017 47 R CA 0.175 56.275 56.100 -0.001 0.000 1.010 47 R CB -0.074 30.227 30.300 0.003 0.000 0.900 47 R HN 0.460 nan 8.270 nan 0.000 0.469 48 K N 0.845 121.246 120.400 0.002 0.000 3.125 48 K HA -0.190 5.586 4.320 2.427 0.000 0.268 48 K C -0.963 175.683 176.600 0.078 0.000 1.078 48 K CA 0.769 57.065 56.287 0.014 0.000 0.775 48 K CB -1.204 31.301 32.500 0.008 0.000 1.253 48 K HN 0.349 nan 8.250 nan 0.000 0.486 49 E N 0.066 120.311 120.200 0.075 0.000 2.227 49 E HA 0.468 6.274 4.350 2.427 0.000 0.268 49 E C -0.762 175.928 176.600 0.150 0.000 0.907 49 E CA -1.002 55.466 56.400 0.114 0.000 0.786 49 E CB 2.364 32.097 29.700 0.055 0.000 1.191 49 E HN -0.019 nan 8.360 nan 0.000 0.411 50 V N 1.988 122.046 119.914 0.241 0.000 2.409 50 V HA 0.320 5.896 4.120 2.427 0.000 0.291 50 V C -0.417 175.810 176.094 0.222 0.000 1.020 50 V CA -0.519 61.921 62.300 0.232 0.000 0.848 50 V CB 1.603 33.617 31.823 0.319 0.000 0.990 50 V HN 0.525 nan 8.190 nan 0.000 0.430 51 S N 4.151 119.933 115.700 0.137 0.000 2.498 51 S HA 0.703 6.629 4.470 2.427 0.000 0.317 51 S C -0.724 173.940 174.600 0.106 0.000 1.090 51 S CA -0.441 57.821 58.200 0.103 0.000 1.089 51 S CB 1.302 64.531 63.200 0.049 0.000 0.997 51 S HN 0.472 nan 8.310 nan 0.000 0.470 52 V N 6.068 126.058 119.914 0.126 0.000 2.398 52 V HA 0.492 6.069 4.120 2.427 0.000 0.286 52 V C 0.464 176.605 176.094 0.079 0.000 1.026 52 V CA -0.912 61.456 62.300 0.114 0.000 0.868 52 V CB 1.343 33.261 31.823 0.159 0.000 0.982 52 V HN 0.835 nan 8.190 nan 0.000 0.443 53 R N 2.658 123.199 120.500 0.068 0.000 2.296 53 R HA 0.247 6.043 4.340 2.427 0.000 0.323 53 R C 0.946 177.282 176.300 0.061 0.000 1.067 53 R CA 0.575 56.709 56.100 0.057 0.000 0.946 53 R CB 0.727 31.061 30.300 0.057 0.000 0.991 53 R HN 0.952 nan 8.270 nan 0.000 0.448 54 T N -0.184 114.401 114.554 0.051 0.000 3.010 54 T HA 0.142 5.948 4.350 2.427 0.000 0.257 54 T C 1.324 176.049 174.700 0.042 0.000 1.020 54 T CA 0.230 62.361 62.100 0.051 0.000 0.938 54 T CB 0.916 69.814 68.868 0.049 0.000 1.049 54 T HN 0.562 nan 8.240 nan 0.000 0.522 55 G N 0.561 109.383 108.800 0.038 0.000 3.042 55 G HA2 0.483 5.899 3.960 2.427 0.000 0.212 55 G HA3 0.483 5.899 3.960 2.427 0.000 0.212 55 G C 1.124 176.046 174.900 0.036 0.000 1.166 55 G CA 0.155 45.274 45.100 0.032 0.000 0.767 55 G HN 0.857 nan 8.290 nan 0.000 0.546 56 G N 0.780 109.607 108.800 0.046 0.000 2.651 56 G HA2 -0.368 5.049 3.960 2.427 0.000 0.315 56 G HA3 -0.368 5.049 3.960 2.427 0.000 0.315 56 G C 1.118 176.047 174.900 0.049 0.000 1.258 56 G CA 0.609 45.740 45.100 0.051 0.000 1.002 56 G HN 0.507 nan 8.290 nan 0.000 0.551 57 L N 1.195 122.442 121.223 0.041 0.000 2.446 57 L HA 0.346 6.143 4.340 2.427 0.000 0.219 57 L C 3.183 180.070 176.870 0.027 0.000 1.116 57 L CA 1.243 56.105 54.840 0.036 0.000 0.844 57 L CB -0.401 41.676 42.059 0.031 0.000 0.970 57 L HN 0.673 nan 8.230 nan 0.000 0.457 58 A N -1.171 121.664 122.820 0.025 0.000 1.935 58 A HA -0.055 5.721 4.320 2.427 0.000 0.214 58 A C 0.645 178.239 177.584 0.017 0.000 1.178 58 A CA 0.884 52.932 52.037 0.019 0.000 0.640 58 A CB 0.116 19.127 19.000 0.018 0.000 0.825 58 A HN 0.273 nan 8.150 nan 0.000 0.447 59 D N -1.044 119.367 120.400 0.019 0.000 2.386 59 D HA 0.249 6.345 4.640 2.427 0.000 0.247 59 D C -0.017 176.293 176.300 0.017 0.000 1.336 59 D CA -0.380 53.629 54.000 0.015 0.000 0.976 59 D CB 0.889 41.696 40.800 0.013 0.000 1.257 59 D HN -0.126 nan 8.370 nan 0.000 0.570 60 K N 0.912 121.321 120.400 0.016 0.000 2.486 60 K HA 0.019 5.795 4.320 2.427 0.000 0.194 60 K C 1.486 178.093 176.600 0.012 0.000 1.033 60 K CA 0.316 56.613 56.287 0.016 0.000 1.004 60 K CB 0.180 32.688 32.500 0.014 0.000 0.798 60 K HN 0.422 nan 8.250 nan 0.000 0.495 61 S N -0.930 114.775 115.700 0.008 0.000 2.503 61 S HA 0.095 6.021 4.470 2.427 0.000 0.215 61 S C 0.858 175.459 174.600 0.002 0.000 1.003 61 S CA -0.399 57.803 58.200 0.003 0.000 0.910 61 S CB 0.115 63.315 63.200 -0.000 0.000 0.790 61 S HN -0.064 nan 8.310 nan 0.000 0.514 62 S N 3.035 118.738 115.700 0.005 0.000 2.544 62 S HA 0.355 6.282 4.470 2.427 0.000 0.290 62 S C 0.018 174.621 174.600 0.006 0.000 1.276 62 S CA -0.141 58.061 58.200 0.004 0.000 1.075 62 S CB 0.111 63.318 63.200 0.011 0.000 0.849 62 S HN 0.399 nan 8.310 nan 0.000 0.494 63 R N 2.189 122.685 120.500 -0.007 0.000 2.740 63 R HA 0.443 6.240 4.340 2.427 0.000 0.273 63 R C -1.137 175.141 176.300 -0.037 0.000 0.998 63 R CA -0.926 55.170 56.100 -0.007 0.000 0.900 63 R CB 1.436 31.728 30.300 -0.013 0.000 1.223 63 R HN 0.438 nan 8.270 nan 0.000 0.466 64 K N 1.656 122.039 120.400 -0.028 0.000 2.358 64 K HA 0.433 6.209 4.320 2.427 0.000 0.260 64 K C -0.672 175.797 176.600 -0.218 0.000 0.956 64 K CA -0.477 55.721 56.287 -0.148 0.000 0.834 64 K CB 2.351 34.835 32.500 -0.027 0.000 1.102 64 K HN 0.453 nan 8.250 nan 0.000 0.431 65 T N 2.901 117.202 114.554 -0.423 0.000 2.807 65 T HA 0.541 6.348 4.350 2.427 0.000 0.279 65 T C -0.989 173.383 174.700 -0.547 0.000 0.993 65 T CA -0.479 61.447 62.100 -0.290 0.000 0.970 65 T CB 0.421 69.194 68.868 -0.157 0.000 0.950 65 T HN 0.274 nan 8.240 nan 0.000 0.441 66 Y N 0.636 120.871 120.300 -0.108 0.000 2.477 66 Y HA 0.499 6.506 4.550 2.428 0.000 0.347 66 Y C 0.571 176.343 175.900 -0.214 0.000 0.981 66 Y CA -1.060 56.858 58.100 -0.303 0.000 1.033 66 Y CB 1.980 40.260 38.460 -0.300 0.000 1.245 66 Y HN 0.458 nan 8.280 nan 0.000 0.455 67 T N 3.871 118.343 114.554 -0.137 0.000 2.794 67 T HA 0.611 6.417 4.350 2.427 0.000 0.280 67 T C -0.885 173.697 174.700 -0.197 0.000 0.987 67 T CA -0.485 61.586 62.100 -0.048 0.000 0.993 67 T CB 0.366 69.228 68.868 -0.010 0.000 0.939 67 T HN 0.327 nan 8.240 nan 0.000 0.449 68 F N 0.274 120.290 119.950 0.110 0.000 2.679 68 F HA 0.380 6.362 4.527 2.425 0.000 0.341 68 F C 1.416 177.205 175.800 -0.020 0.000 1.095 68 F CA -1.066 56.964 58.000 0.051 0.000 1.004 68 F CB 1.274 40.298 39.000 0.040 0.000 1.388 68 F HN 0.439 nan 8.300 nan 0.000 0.505 69 D N 0.355 120.862 120.400 0.178 0.000 2.144 69 D HA -0.009 6.087 4.640 2.427 0.000 0.200 69 D C 0.138 176.435 176.300 -0.004 0.000 0.978 69 D CA 1.777 55.808 54.000 0.052 0.000 0.833 69 D CB 0.245 41.062 40.800 0.029 0.000 0.961 69 D HN 0.261 nan 8.370 nan 0.000 0.470 70 M N -0.263 119.312 119.600 -0.040 0.000 2.465 70 M HA 0.325 6.262 4.480 2.427 0.000 0.284 70 M C -1.425 174.663 176.300 -0.354 0.000 1.212 70 M CA -0.637 54.510 55.300 -0.254 0.000 0.910 70 M CB 3.761 36.133 32.600 -0.380 0.000 1.725 70 M HN -0.438 nan 8.290 nan 0.000 0.477 71 V N 2.113 121.730 119.914 -0.495 0.000 2.588 71 V HA 0.600 6.177 4.120 2.427 0.000 0.304 71 V C -1.553 174.205 176.094 -0.560 0.000 1.042 71 V CA -0.492 61.587 62.300 -0.368 0.000 0.877 71 V CB 1.998 33.757 31.823 -0.107 0.000 0.996 71 V HN 0.625 nan 8.190 nan 0.000 0.425 72 F N 2.740 122.683 119.950 -0.012 0.000 2.460 72 F HA 0.728 6.711 4.527 2.426 0.000 0.341 72 F C 0.900 176.693 175.800 -0.010 0.000 1.130 72 F CA -0.531 57.466 58.000 -0.006 0.000 0.962 72 F CB 1.729 40.724 39.000 -0.007 0.000 1.171 72 F HN 0.588 nan 8.300 nan 0.000 0.436 73 G N 0.928 109.819 108.800 0.151 0.000 2.563 73 G HA2 0.432 5.849 3.960 2.427 0.000 0.283 73 G HA3 0.432 5.849 3.960 2.427 0.000 0.283 73 G C 0.948 175.889 174.900 0.068 0.000 1.309 73 G CA -0.186 44.961 45.100 0.078 0.000 1.022 73 G HN 0.808 nan 8.290 nan 0.000 0.501 74 A N -0.416 122.416 122.820 0.019 0.000 1.986 74 A HA -0.094 5.682 4.320 2.427 0.000 0.220 74 A C 2.514 180.110 177.584 0.020 0.000 1.171 74 A CA 2.756 54.788 52.037 -0.009 0.000 0.640 74 A CB -0.698 18.275 19.000 -0.045 0.000 0.811 74 A HN 1.281 nan 8.150 nan 0.000 0.451 75 S N -1.097 114.628 115.700 0.042 0.000 2.603 75 S HA 0.066 5.993 4.470 2.427 0.000 0.220 75 S C 0.616 175.253 174.600 0.062 0.000 0.967 75 S CA 0.489 58.718 58.200 0.049 0.000 0.920 75 S CB -0.803 62.427 63.200 0.050 0.000 0.773 75 S HN 0.359 nan 8.310 nan 0.000 0.529 76 T N 4.073 118.675 114.554 0.080 0.000 2.888 76 T HA 0.234 6.040 4.350 2.427 0.000 0.301 76 T C 0.062 174.794 174.700 0.053 0.000 1.001 76 T CA -0.043 62.106 62.100 0.081 0.000 1.147 76 T CB 0.423 69.357 68.868 0.109 0.000 0.931 76 T HN 0.139 nan 8.240 nan 0.000 0.541 77 K N 2.778 123.199 120.400 0.035 0.000 2.095 77 K HA 0.281 6.058 4.320 2.427 0.000 0.252 77 K C 1.555 178.148 176.600 -0.013 0.000 0.977 77 K CA -0.825 55.482 56.287 0.034 0.000 0.900 77 K CB 0.838 33.353 32.500 0.024 0.000 1.060 77 K HN 0.475 nan 8.250 nan 0.000 0.449 78 Q N 0.794 120.582 119.800 -0.020 0.000 2.133 78 Q HA -0.199 5.598 4.340 2.427 0.000 0.208 78 Q C 1.825 177.787 176.000 -0.063 0.000 0.991 78 Q CA 1.547 57.294 55.803 -0.092 0.000 0.867 78 Q CB -0.226 28.409 28.738 -0.172 0.000 0.911 78 Q HN 0.617 nan 8.270 nan 0.000 0.417 79 I N 1.007 121.553 120.570 -0.040 0.000 2.493 79 I HA -0.240 5.387 4.170 2.427 0.000 0.254 79 I C 1.122 177.255 176.117 0.027 0.000 1.160 79 I CA 1.030 62.331 61.300 0.002 0.000 1.445 79 I CB 0.032 38.022 38.000 -0.016 0.000 1.086 79 I HN 0.057 nan 8.210 nan 0.000 0.433 80 D N 0.336 120.727 120.400 -0.014 0.000 2.097 80 D HA -0.158 5.938 4.640 2.427 0.000 0.197 80 D C 2.360 178.580 176.300 -0.134 0.000 0.984 80 D CA 1.332 55.319 54.000 -0.021 0.000 0.826 80 D CB -0.448 40.355 40.800 0.005 0.000 0.973 80 D HN 0.258 nan 8.370 nan 0.000 0.460 81 V N 0.771 120.509 119.914 -0.292 0.000 2.287 81 V HA -0.288 5.288 4.120 2.427 0.000 0.248 81 V C 2.273 178.247 176.094 -0.200 0.000 1.053 81 V CA 1.533 63.550 62.300 -0.473 0.000 1.027 81 V CB -0.706 30.862 31.823 -0.425 0.000 0.646 81 V HN 0.169 nan 8.190 nan 0.000 0.447 82 Y N 1.092 121.295 120.300 -0.162 0.000 2.145 82 Y HA -0.239 5.768 4.550 2.428 0.000 0.286 82 Y C 2.757 178.623 175.900 -0.057 0.000 1.145 82 Y CA 1.906 59.950 58.100 -0.094 0.000 1.148 82 Y CB -0.169 38.248 38.460 -0.072 0.000 0.981 82 Y HN 0.088 nan 8.280 nan 0.000 0.507 83 R N -0.641 119.903 120.500 0.073 0.000 2.073 83 R HA -0.140 5.656 4.340 2.427 0.000 0.234 83 R C 2.470 178.742 176.300 -0.045 0.000 1.134 83 R CA 1.738 57.852 56.100 0.024 0.000 0.952 83 R CB -0.511 29.836 30.300 0.079 0.000 0.850 83 R HN 0.230 nan 8.270 nan 0.000 0.433 84 S N -0.070 115.630 115.700 -0.000 0.000 2.357 84 S HA -0.060 5.867 4.470 2.427 0.000 0.221 84 S C 2.036 176.657 174.600 0.036 0.000 1.031 84 S CA 1.137 59.383 58.200 0.077 0.000 0.982 84 S CB 0.083 63.455 63.200 0.287 0.000 0.853 84 S HN 0.070 nan 8.310 nan 0.000 0.458 85 V N 0.714 120.611 119.914 -0.028 0.000 2.436 85 V HA 0.047 5.623 4.120 2.427 0.000 0.240 85 V C 2.162 178.156 176.094 -0.166 0.000 1.040 85 V CA 0.876 63.147 62.300 -0.048 0.000 1.052 85 V CB -0.411 31.396 31.823 -0.026 0.000 0.707 85 V HN 0.303 nan 8.190 nan 0.000 0.469 86 V N -0.996 118.715 119.914 -0.339 0.000 2.446 86 V HA -0.190 5.386 4.120 2.427 0.000 0.244 86 V C 2.510 178.320 176.094 -0.473 0.000 1.039 86 V CA 1.541 63.568 62.300 -0.454 0.000 1.045 86 V CB -0.556 30.862 31.823 -0.676 0.000 0.681 86 V HN 0.699 nan 8.190 nan 0.000 0.459 87 C N 1.735 120.694 119.300 -0.569 0.000 2.376 87 C HA -0.130 5.787 4.460 2.427 0.000 0.275 87 C C 0.646 175.543 174.990 -0.155 0.000 1.200 87 C CA 2.205 61.043 59.018 -0.300 0.000 1.756 87 C CB -1.578 26.065 27.740 -0.163 0.000 2.050 87 C HN 0.449 nan 8.230 nan 0.000 0.460 88 P HA -0.063 nan 4.420 nan 0.000 0.215 88 P C 1.587 178.833 177.300 -0.091 0.000 1.153 88 P CA 1.597 64.643 63.100 -0.090 0.000 0.853 88 P CB -0.257 31.396 31.700 -0.077 0.000 0.788 89 I N -1.387 119.120 120.570 -0.105 0.000 2.226 89 I HA -0.218 5.408 4.170 2.427 0.000 0.245 89 I C 2.213 178.297 176.117 -0.054 0.000 1.100 89 I CA 1.044 62.296 61.300 -0.080 0.000 1.374 89 I CB -0.582 37.373 38.000 -0.076 0.000 1.057 89 I HN -0.070 nan 8.210 nan 0.000 0.413 90 L N 0.735 121.918 121.223 -0.067 0.000 2.141 90 L HA -0.209 5.588 4.340 2.427 0.000 0.209 90 L C 1.879 178.738 176.870 -0.017 0.000 1.094 90 L CA 1.906 56.731 54.840 -0.025 0.000 0.763 90 L CB -0.768 41.286 42.059 -0.008 0.000 0.908 90 L HN 0.155 nan 8.230 nan 0.000 0.437 91 D N -0.245 120.137 120.400 -0.031 0.000 2.092 91 D HA -0.191 5.906 4.640 2.427 0.000 0.193 91 D C 2.075 178.380 176.300 0.008 0.000 0.994 91 D CA 1.298 55.286 54.000 -0.019 0.000 0.828 91 D CB -0.035 40.746 40.800 -0.031 0.000 0.963 91 D HN 0.391 nan 8.370 nan 0.000 0.450 92 E N 0.404 120.597 120.200 -0.011 0.000 2.058 92 E HA -0.127 5.680 4.350 2.427 0.000 0.194 92 E C 2.432 179.127 176.600 0.158 0.000 0.997 92 E CA 0.486 56.895 56.400 0.015 0.000 0.801 92 E CB -0.342 29.293 29.700 -0.108 0.000 0.746 92 E HN 0.160 nan 8.360 nan 0.000 0.450 93 V N 1.563 121.527 119.914 0.084 0.000 2.332 93 V HA -0.243 5.333 4.120 2.427 0.000 0.248 93 V C 2.429 178.556 176.094 0.055 0.000 1.055 93 V CA 1.501 63.849 62.300 0.081 0.000 1.038 93 V CB -0.448 31.402 31.823 0.045 0.000 0.651 93 V HN 0.215 nan 8.190 nan 0.000 0.450 94 I N -0.901 119.686 120.570 0.030 0.000 2.493 94 I HA -0.222 5.404 4.170 2.427 0.000 0.254 94 I C 2.211 178.336 176.117 0.014 0.000 1.160 94 I CA 1.440 62.737 61.300 -0.004 0.000 1.445 94 I CB -0.186 37.792 38.000 -0.036 0.000 1.086 94 I HN 0.280 nan 8.210 nan 0.000 0.433 95 M N -0.041 119.605 119.600 0.076 0.000 2.618 95 M HA 0.097 6.033 4.480 2.427 0.000 0.240 95 M C 1.202 177.487 176.300 -0.025 0.000 1.123 95 M CA 0.673 56.026 55.300 0.087 0.000 1.060 95 M CB 0.205 32.941 32.600 0.227 0.000 1.535 95 M HN 0.455 nan 8.290 nan 0.000 0.507 96 G N -0.047 108.727 108.800 -0.043 0.000 2.134 96 G HA2 -0.245 5.172 3.960 2.427 0.000 0.209 96 G HA3 -0.245 5.172 3.960 2.427 0.000 0.209 96 G C -0.410 174.335 174.900 -0.259 0.000 0.993 96 G CA -0.546 44.453 45.100 -0.167 0.000 0.669 96 G HN 0.432 nan 8.290 nan 0.000 0.519 97 Y N 0.500 120.781 120.300 -0.031 0.000 2.354 97 Y HA 0.595 6.600 4.550 2.424 0.000 0.322 97 Y C 0.740 176.627 175.900 -0.022 0.000 1.253 97 Y CA -0.890 57.195 58.100 -0.024 0.000 1.272 97 Y CB 0.851 39.299 38.460 -0.020 0.000 1.255 97 Y HN 0.057 nan 8.280 nan 0.000 0.500 98 N N 0.902 119.690 118.700 0.147 0.000 2.456 98 N HA 0.449 6.645 4.740 2.427 0.000 0.288 98 N C -1.326 174.240 175.510 0.094 0.000 1.059 98 N CA -0.225 52.878 53.050 0.087 0.000 0.946 98 N CB 1.170 39.688 38.487 0.051 0.000 1.150 98 N HN 0.501 nan 8.380 nan 0.000 0.479 99 C N 0.192 119.536 119.300 0.074 0.000 2.898 99 C HA 0.706 6.622 4.460 2.427 0.000 0.304 99 C C -0.121 174.913 174.990 0.074 0.000 1.237 99 C CA -0.529 58.525 59.018 0.061 0.000 1.529 99 C CB 2.083 29.847 27.740 0.040 0.000 2.021 99 C HN 0.604 nan 8.230 nan 0.000 0.474 100 T N 2.278 116.879 114.554 0.078 0.000 2.971 100 T HA 0.606 6.412 4.350 2.427 0.000 0.304 100 T C -1.016 173.742 174.700 0.097 0.000 1.038 100 T CA -0.148 62.024 62.100 0.120 0.000 1.007 100 T CB 0.783 69.752 68.868 0.169 0.000 1.055 100 T HN 0.464 nan 8.240 nan 0.000 0.451 101 I N 4.518 125.156 120.570 0.113 0.000 2.406 101 I HA 0.614 6.240 4.170 2.427 0.000 0.290 101 I C -0.803 175.420 176.117 0.178 0.000 0.999 101 I CA -1.099 60.235 61.300 0.058 0.000 1.124 101 I CB 1.309 39.330 38.000 0.033 0.000 1.289 101 I HN 0.632 nan 8.210 nan 0.000 0.441 102 F N 4.210 124.208 119.950 0.080 0.000 2.551 102 F HA 0.922 6.908 4.527 2.433 0.000 0.316 102 F C -0.449 175.415 175.800 0.107 0.000 1.089 102 F CA -1.015 57.045 58.000 0.099 0.000 0.915 102 F CB 1.354 40.426 39.000 0.119 0.000 1.186 102 F HN 0.397 nan 8.300 nan 0.000 0.456 103 A N 3.223 126.244 122.820 0.336 0.000 2.290 103 A HA 0.607 6.383 4.320 2.427 0.000 0.310 103 A C -1.965 175.818 177.584 0.332 0.000 1.202 103 A CA -0.541 51.634 52.037 0.231 0.000 0.837 103 A CB 0.346 19.425 19.000 0.132 0.000 1.139 103 A HN 0.916 nan 8.150 nan 0.000 0.509 104 Y N 1.461 121.849 120.300 0.147 0.000 2.425 104 Y HA 0.623 6.628 4.550 2.426 0.000 0.344 104 Y C 0.202 176.101 175.900 -0.002 0.000 0.969 104 Y CA 0.404 58.565 58.100 0.101 0.000 1.052 104 Y CB 1.942 40.499 38.460 0.162 0.000 1.215 104 Y HN 1.309 nan 8.280 nan 0.000 0.451 105 G N 4.294 112.759 108.800 -0.560 0.000 2.336 105 G HA2 0.100 5.517 3.960 2.427 0.000 0.300 105 G HA3 0.100 5.517 3.960 2.427 0.000 0.300 105 G C -1.972 172.725 174.900 -0.339 0.000 1.375 105 G CA -1.198 43.694 45.100 -0.347 0.000 0.885 105 G HN 0.770 nan 8.290 nan 0.000 0.599 106 Q N -0.067 119.606 119.800 -0.211 0.000 2.395 106 Q HA 0.371 6.167 4.340 2.427 0.000 0.271 106 Q C 0.416 176.341 176.000 -0.126 0.000 1.026 106 Q CA 0.238 55.946 55.803 -0.160 0.000 0.900 106 Q CB 0.297 28.977 28.738 -0.097 0.000 1.266 106 Q HN 0.529 nan 8.270 nan 0.000 0.430 107 T N 2.690 117.177 114.554 -0.113 0.000 2.905 107 T HA 0.212 6.018 4.350 2.427 0.000 0.299 107 T C 0.914 175.579 174.700 -0.058 0.000 1.024 107 T CA 1.092 63.144 62.100 -0.081 0.000 1.151 107 T CB 0.131 68.958 68.868 -0.070 0.000 0.987 107 T HN 0.944 nan 8.240 nan 0.000 0.535 108 G N 2.518 111.290 108.800 -0.046 0.000 2.175 108 G HA2 -0.319 5.097 3.960 2.427 0.000 0.244 108 G HA3 -0.319 5.097 3.960 2.427 0.000 0.244 108 G C 0.955 175.826 174.900 -0.048 0.000 0.982 108 G CA 0.674 45.750 45.100 -0.040 0.000 0.641 108 G HN 0.961 nan 8.290 nan 0.000 0.527 109 T N -2.169 112.355 114.554 -0.050 0.000 3.065 109 T HA 0.469 6.275 4.350 2.427 0.000 0.252 109 T C 1.983 176.662 174.700 -0.035 0.000 1.099 109 T CA 1.527 63.596 62.100 -0.052 0.000 1.063 109 T CB 0.638 69.473 68.868 -0.055 0.000 0.948 109 T HN 2.155 nan 8.240 nan 0.000 0.506 110 G N 1.289 110.086 108.800 -0.005 0.000 2.157 110 G HA2 -0.152 5.264 3.960 2.427 0.000 0.118 110 G HA3 -0.152 5.264 3.960 2.427 0.000 0.118 110 G C 0.594 175.558 174.900 0.105 0.000 1.032 110 G CA 0.068 45.207 45.100 0.064 0.000 0.697 110 G HN 0.435 nan 8.290 nan 0.000 0.495 111 K N -0.348 120.084 120.400 0.054 0.000 2.026 111 K HA -0.045 5.731 4.320 2.427 0.000 0.208 111 K C 2.511 179.152 176.600 0.068 0.000 1.048 111 K CA 1.884 58.203 56.287 0.052 0.000 0.929 111 K CB -0.183 32.327 32.500 0.018 0.000 0.713 111 K HN 0.299 nan 8.250 nan 0.000 0.439 112 T N 0.983 115.580 114.554 0.072 0.000 2.857 112 T HA -0.096 5.710 4.350 2.427 0.000 0.266 112 T C 1.458 176.210 174.700 0.086 0.000 1.048 112 T CA 0.770 62.910 62.100 0.066 0.000 1.139 112 T CB -0.311 68.592 68.868 0.058 0.000 0.874 112 T HN 0.150 nan 8.240 nan 0.000 0.455 113 F N 2.227 122.170 119.950 -0.012 0.000 2.120 113 F HA -0.211 5.772 4.527 2.427 0.000 0.300 113 F C 2.382 178.171 175.800 -0.019 0.000 1.095 113 F CA 1.473 59.464 58.000 -0.014 0.000 1.249 113 F CB -0.705 38.285 39.000 -0.018 0.000 0.995 113 F HN 0.074 nan 8.300 nan 0.000 0.480 114 T N 0.511 115.097 114.554 0.053 0.000 2.770 114 T HA -0.127 5.680 4.350 2.427 0.000 0.263 114 T C 1.969 176.620 174.700 -0.083 0.000 1.039 114 T CA 1.556 63.629 62.100 -0.046 0.000 1.142 114 T CB -0.103 68.782 68.868 0.028 0.000 0.868 114 T HN 0.108 nan 8.240 nan 0.000 0.435 115 M N 0.897 120.477 119.600 -0.032 0.000 2.200 115 M HA 0.122 6.058 4.480 2.427 0.000 0.265 115 M C 1.841 178.092 176.300 -0.080 0.000 1.066 115 M CA 1.394 56.676 55.300 -0.030 0.000 1.127 115 M CB -0.798 31.814 32.600 0.019 0.000 1.379 115 M HN 0.344 nan 8.290 nan 0.000 0.420 116 E N -0.871 119.273 120.200 -0.093 0.000 2.279 116 E HA 0.374 6.180 4.350 2.427 0.000 0.199 116 E C 0.938 177.446 176.600 -0.153 0.000 0.893 116 E CA 0.421 56.752 56.400 -0.115 0.000 0.978 116 E CB 0.659 30.316 29.700 -0.071 0.000 0.964 116 E HN 0.435 nan 8.360 nan 0.000 0.486 117 G N 1.299 109.976 108.800 -0.205 0.000 2.587 117 G HA2 -0.196 5.220 3.960 2.427 0.000 0.212 117 G HA3 -0.196 5.220 3.960 2.427 0.000 0.212 117 G C -0.766 174.062 174.900 -0.120 0.000 1.327 117 G CA -0.282 44.612 45.100 -0.343 0.000 0.898 117 G HN 0.170 nan 8.290 nan 0.000 0.551 118 E N -1.041 119.113 120.200 -0.077 0.000 2.446 118 E HA 0.634 6.441 4.350 2.427 0.000 0.276 118 E C -0.527 176.111 176.600 0.063 0.000 0.969 118 E CA -1.138 55.293 56.400 0.053 0.000 0.800 118 E CB 1.857 31.654 29.700 0.161 0.000 1.341 118 E HN 0.490 nan 8.360 nan 0.000 0.460 119 R N 0.580 121.140 120.500 0.100 0.000 2.265 119 R HA 0.329 6.125 4.340 2.427 0.000 0.319 119 R C -0.848 175.525 176.300 0.122 0.000 1.006 119 R CA -0.053 56.124 56.100 0.128 0.000 0.880 119 R CB 0.906 31.303 30.300 0.161 0.000 1.077 119 R HN 0.387 nan 8.270 nan 0.000 0.454 120 S N 5.875 121.654 115.700 0.132 0.000 2.568 120 S HA 0.199 6.126 4.470 2.427 0.000 0.282 120 S C -2.117 172.571 174.600 0.147 0.000 1.338 120 S CA -0.582 57.716 58.200 0.163 0.000 1.045 120 S CB 0.477 63.843 63.200 0.277 0.000 0.873 120 S HN 0.525 nan 8.310 nan 0.000 0.516 121 P HA 0.363 nan 4.420 nan 0.000 0.276 121 P C -0.297 177.038 177.300 0.058 0.000 1.244 121 P CA -0.443 62.705 63.100 0.080 0.000 0.801 121 P CB 0.300 32.039 31.700 0.065 0.000 1.006 122 N N 0.273 118.996 118.700 0.038 0.000 2.776 122 N HA -0.170 6.026 4.740 2.427 0.000 0.250 122 N C -0.405 175.104 175.510 -0.003 0.000 1.112 122 N CA 0.867 53.925 53.050 0.013 0.000 0.733 122 N CB -1.460 37.028 38.487 0.001 0.000 1.097 122 N HN 0.581 nan 8.380 nan 0.000 0.558 123 E N -1.322 118.886 120.200 0.015 0.000 2.539 123 E HA -0.281 5.526 4.350 2.427 0.000 0.253 123 E C 1.005 177.578 176.600 -0.046 0.000 1.145 123 E CA 1.342 57.740 56.400 -0.003 0.000 0.738 123 E CB -1.486 28.204 29.700 -0.017 0.000 1.308 123 E HN 0.818 nan 8.360 nan 0.000 0.409 124 E N -0.898 119.262 120.200 -0.066 0.000 2.118 124 E HA -0.161 5.646 4.350 2.427 0.000 0.195 124 E C 0.068 176.421 176.600 -0.412 0.000 0.992 124 E CA 1.153 57.392 56.400 -0.268 0.000 0.804 124 E CB 0.232 29.718 29.700 -0.356 0.000 0.741 124 E HN 0.362 nan 8.360 nan 0.000 0.458 125 Y N -0.365 119.914 120.300 -0.035 0.000 2.570 125 Y HA 0.218 6.224 4.550 2.428 0.000 0.345 125 Y C 0.425 176.274 175.900 -0.086 0.000 1.014 125 Y CA -0.932 57.133 58.100 -0.059 0.000 1.063 125 Y CB 1.633 40.062 38.460 -0.051 0.000 1.272 125 Y HN -0.154 nan 8.280 nan 0.000 0.477 126 T N -1.539 113.035 114.554 0.032 0.000 2.802 126 T HA -0.048 5.758 4.350 2.427 0.000 0.305 126 T C 1.105 175.745 174.700 -0.100 0.000 1.053 126 T CA -0.548 61.491 62.100 -0.100 0.000 1.058 126 T CB 0.528 69.255 68.868 -0.235 0.000 0.988 126 T HN 0.936 nan 8.240 nan 0.000 0.539 127 W N 0.919 122.101 121.300 -0.197 0.000 2.425 127 W HA -0.022 6.094 4.660 2.427 0.000 0.277 127 W C 0.893 177.330 176.519 -0.136 0.000 1.231 127 W CA 0.919 58.177 57.345 -0.146 0.000 1.248 127 W CB -0.929 28.449 29.460 -0.137 0.000 1.117 127 W HN 0.696 nan 8.180 nan 0.000 0.568 128 E N 1.005 120.605 120.200 -0.999 0.000 2.208 128 E HA -0.136 5.671 4.350 2.427 0.000 0.193 128 E C 1.584 177.897 176.600 -0.479 0.000 0.988 128 E CA 1.540 57.303 56.400 -1.062 0.000 0.828 128 E CB -0.203 28.598 29.700 -1.498 0.000 0.763 128 E HN 0.453 nan 8.360 nan 0.000 0.478 129 E N 0.247 120.257 120.200 -0.316 0.000 2.526 129 E HA 0.011 5.818 4.350 2.427 0.000 0.208 129 E C -0.178 176.277 176.600 -0.243 0.000 0.997 129 E CA -0.221 56.067 56.400 -0.186 0.000 0.961 129 E CB 0.474 30.131 29.700 -0.073 0.000 1.030 129 E HN 0.086 nan 8.360 nan 0.000 0.483 130 D N 2.002 122.270 120.400 -0.220 0.000 2.434 130 D HA -0.022 6.075 4.640 2.427 0.000 0.252 130 D C -1.638 174.436 176.300 -0.376 0.000 1.185 130 D CA -1.648 52.141 54.000 -0.352 0.000 0.886 130 D CB 1.290 42.042 40.800 -0.081 0.000 1.148 130 D HN -0.085 nan 8.370 nan 0.000 0.483 131 P HA -0.043 nan 4.420 nan 0.000 0.220 131 P C 1.343 178.535 177.300 -0.180 0.000 1.148 131 P CA 0.741 63.654 63.100 -0.310 0.000 0.803 131 P CB 0.241 31.757 31.700 -0.306 0.000 0.782 132 L N -1.850 119.281 121.223 -0.153 0.000 2.558 132 L HA 0.173 5.970 4.340 2.427 0.000 0.225 132 L C 1.174 177.911 176.870 -0.222 0.000 1.128 132 L CA -0.443 54.332 54.840 -0.109 0.000 0.868 132 L CB -0.720 41.361 42.059 0.038 0.000 1.006 132 L HN -0.132 nan 8.230 nan 0.000 0.454 133 A N 0.516 123.242 122.820 -0.157 0.000 2.531 133 A HA 0.418 6.194 4.320 2.427 0.000 0.236 133 A C 0.763 178.222 177.584 -0.207 0.000 1.062 133 A CA 0.619 52.583 52.037 -0.122 0.000 0.760 133 A CB 0.030 19.009 19.000 -0.036 0.000 0.995 133 A HN 0.282 nan 8.150 nan 0.000 0.501 134 G N -0.005 108.676 108.800 -0.199 0.000 2.736 134 G HA2 0.451 5.867 3.960 2.427 0.000 0.229 134 G HA3 0.451 5.867 3.960 2.427 0.000 0.229 134 G C 0.895 175.738 174.900 -0.094 0.000 1.380 134 G CA -0.301 44.673 45.100 -0.210 0.000 1.040 134 G HN 0.603 nan 8.290 nan 0.000 0.568 135 I N -0.165 120.373 120.570 -0.053 0.000 2.226 135 I HA -0.134 5.493 4.170 2.427 0.000 0.245 135 I C 2.629 178.758 176.117 0.020 0.000 1.100 135 I CA 0.964 62.298 61.300 0.057 0.000 1.374 135 I CB -0.166 37.858 38.000 0.039 0.000 1.057 135 I HN 0.329 nan 8.210 nan 0.000 0.413 136 I N 0.942 121.445 120.570 -0.112 0.000 2.142 136 I HA -0.193 5.433 4.170 2.427 0.000 0.240 136 I C -0.294 175.734 176.117 -0.149 0.000 1.078 136 I CA 1.597 62.735 61.300 -0.269 0.000 1.343 136 I CB -1.687 35.972 38.000 -0.569 0.000 1.046 136 I HN 0.176 nan 8.210 nan 0.000 0.405 137 P HA -0.145 nan 4.420 nan 0.000 0.215 137 P C 1.445 178.892 177.300 0.245 0.000 1.157 137 P CA 1.586 64.761 63.100 0.125 0.000 0.863 137 P CB -0.216 31.596 31.700 0.187 0.000 0.787 138 R N -0.518 120.011 120.500 0.049 0.000 2.091 138 R HA -0.083 5.714 4.340 2.427 0.000 0.238 138 R C 2.438 178.664 176.300 -0.124 0.000 1.136 138 R CA 2.030 58.025 56.100 -0.176 0.000 0.959 138 R CB -1.415 28.500 30.300 -0.641 0.000 0.856 138 R HN 0.232 nan 8.270 nan 0.000 0.437 139 T N 1.613 116.225 114.554 0.096 0.000 2.708 139 T HA -0.083 5.723 4.350 2.427 0.000 0.266 139 T C 1.927 176.748 174.700 0.201 0.000 1.037 139 T CA 1.116 63.361 62.100 0.242 0.000 1.146 139 T CB -0.182 68.823 68.868 0.228 0.000 0.865 139 T HN 0.118 nan 8.240 nan 0.000 0.435 140 L N 0.122 121.487 121.223 0.237 0.000 2.017 140 L HA -0.156 5.640 4.340 2.427 0.000 0.208 140 L C 2.594 179.770 176.870 0.510 0.000 1.073 140 L CA 1.695 56.739 54.840 0.340 0.000 0.745 140 L CB -0.806 41.470 42.059 0.362 0.000 0.894 140 L HN 0.478 nan 8.230 nan 0.000 0.432 141 H N -0.069 119.248 119.070 0.412 0.000 2.265 141 H HA -0.218 5.794 4.556 2.427 0.000 0.295 141 H C 2.268 177.724 175.328 0.215 0.000 1.084 141 H CA 1.684 57.933 56.048 0.334 0.000 1.261 141 H CB 0.285 30.099 29.762 0.086 0.000 1.360 141 H HN 0.307 nan 8.280 nan 0.000 0.487 142 Q N 0.596 120.366 119.800 -0.051 0.000 2.226 142 Q HA -0.097 5.699 4.340 2.427 0.000 0.204 142 Q C 2.660 178.634 176.000 -0.043 0.000 0.975 142 Q CA 0.843 56.568 55.803 -0.131 0.000 0.866 142 Q CB -0.179 28.547 28.738 -0.019 0.000 0.915 142 Q HN 0.642 nan 8.270 nan 0.000 0.440 143 I N -0.208 120.357 120.570 -0.007 0.000 2.163 143 I HA -0.286 5.341 4.170 2.427 0.000 0.243 143 I C 1.807 177.782 176.117 -0.236 0.000 1.085 143 I CA 1.273 62.481 61.300 -0.154 0.000 1.347 143 I CB -0.289 37.572 38.000 -0.231 0.000 1.044 143 I HN 0.075 nan 8.210 nan 0.000 0.408 144 F N 0.747 120.743 119.950 0.077 0.000 2.163 144 F HA -0.149 5.835 4.527 2.428 0.000 0.297 144 F C 2.607 178.423 175.800 0.027 0.000 1.094 144 F CA 1.017 59.095 58.000 0.131 0.000 1.290 144 F CB -0.563 38.587 39.000 0.250 0.000 1.017 144 F HN -0.022 nan 8.300 nan 0.000 0.483 145 E N 0.929 121.199 120.200 0.117 0.000 2.049 145 E HA -0.225 5.581 4.350 2.427 0.000 0.198 145 E C 2.079 178.658 176.600 -0.035 0.000 1.007 145 E CA 1.530 57.927 56.400 -0.005 0.000 0.809 145 E CB -0.447 29.156 29.700 -0.162 0.000 0.749 145 E HN 0.422 nan 8.360 nan 0.000 0.450 146 K N 0.021 120.368 120.400 -0.088 0.000 2.103 146 K HA 0.023 5.799 4.320 2.427 0.000 0.204 146 K C 2.294 178.794 176.600 -0.166 0.000 1.052 146 K CA 0.697 56.918 56.287 -0.110 0.000 0.945 146 K CB 0.047 32.481 32.500 -0.111 0.000 0.722 146 K HN 0.087 nan 8.250 nan 0.000 0.443 147 L N -0.060 120.977 121.223 -0.310 0.000 2.298 147 L HA -0.006 5.791 4.340 2.427 0.000 0.209 147 L C 2.062 178.753 176.870 -0.299 0.000 1.084 147 L CA 0.654 55.174 54.840 -0.533 0.000 0.816 147 L CB -0.267 41.002 42.059 -1.317 0.000 0.967 147 L HN 0.119 nan 8.230 nan 0.000 0.460 148 T N -0.335 114.185 114.554 -0.056 0.000 2.788 148 T HA -0.150 5.656 4.350 2.427 0.000 0.268 148 T C 1.116 175.883 174.700 0.112 0.000 1.044 148 T CA 1.488 63.714 62.100 0.211 0.000 1.139 148 T CB -0.147 68.881 68.868 0.266 0.000 0.867 148 T HN 0.264 nan 8.240 nan 0.000 0.454 149 D N 0.817 121.241 120.400 0.039 0.000 2.355 149 D HA -0.005 6.091 4.640 2.427 0.000 0.218 149 D C 1.919 178.225 176.300 0.011 0.000 1.004 149 D CA 0.270 54.285 54.000 0.026 0.000 0.880 149 D CB -0.221 40.583 40.800 0.006 0.000 0.911 149 D HN 0.489 nan 8.370 nan 0.000 0.528 150 N N -0.269 118.426 118.700 -0.008 0.000 2.388 150 N HA -0.026 6.171 4.740 2.427 0.000 0.176 150 N C 1.429 176.953 175.510 0.024 0.000 1.062 150 N CA 1.246 54.290 53.050 -0.009 0.000 0.895 150 N CB 0.947 39.404 38.487 -0.051 0.000 1.018 150 N HN 0.178 nan 8.380 nan 0.000 0.456 151 G N 0.150 108.987 108.800 0.062 0.000 2.349 151 G HA2 -0.236 5.180 3.960 2.427 0.000 0.213 151 G HA3 -0.236 5.180 3.960 2.427 0.000 0.213 151 G C 0.153 175.122 174.900 0.115 0.000 1.044 151 G CA 0.288 45.439 45.100 0.084 0.000 0.633 151 G HN 0.434 nan 8.290 nan 0.000 0.506 152 T N 1.984 116.601 114.554 0.105 0.000 2.932 152 T HA 0.392 6.198 4.350 2.427 0.000 0.312 152 T C 0.341 175.182 174.700 0.235 0.000 1.071 152 T CA 0.451 62.628 62.100 0.128 0.000 1.128 152 T CB 1.566 70.489 68.868 0.091 0.000 0.984 152 T HN 0.469 nan 8.240 nan 0.000 0.549 153 E N 1.896 122.207 120.200 0.185 0.000 2.344 153 E HA 0.347 6.153 4.350 2.427 0.000 0.270 153 E C -0.791 175.968 176.600 0.266 0.000 1.021 153 E CA -0.342 56.167 56.400 0.183 0.000 0.887 153 E CB 0.255 30.008 29.700 0.089 0.000 0.997 153 E HN 0.541 nan 8.360 nan 0.000 0.429 154 F N 1.105 121.091 119.950 0.059 0.000 2.631 154 F HA 0.575 6.558 4.527 2.426 0.000 0.308 154 F C -1.062 174.779 175.800 0.068 0.000 1.097 154 F CA -0.998 57.036 58.000 0.056 0.000 0.952 154 F CB 1.269 40.286 39.000 0.029 0.000 1.307 154 F HN 0.236 nan 8.300 nan 0.000 0.450 155 S N 1.520 117.253 115.700 0.055 0.000 2.542 155 S HA 0.886 6.812 4.470 2.427 0.000 0.293 155 S C -1.592 173.074 174.600 0.110 0.000 1.089 155 S CA -0.716 57.461 58.200 -0.040 0.000 0.961 155 S CB 1.779 64.951 63.200 -0.048 0.000 1.062 155 S HN 0.817 nan 8.310 nan 0.000 0.483 156 V N 2.331 122.283 119.914 0.063 0.000 2.487 156 V HA 0.575 6.151 4.120 2.427 0.000 0.298 156 V C -0.452 175.677 176.094 0.057 0.000 1.028 156 V CA -0.619 61.733 62.300 0.087 0.000 0.860 156 V CB 1.563 33.407 31.823 0.037 0.000 0.991 156 V HN 0.941 nan 8.190 nan 0.000 0.427 157 K N 3.121 123.555 120.400 0.056 0.000 2.378 157 K HA 0.825 6.601 4.320 2.427 0.000 0.252 157 K C -1.044 175.553 176.600 -0.005 0.000 0.931 157 K CA -0.725 55.571 56.287 0.015 0.000 0.794 157 K CB 2.664 35.168 32.500 0.006 0.000 1.181 157 K HN 0.614 nan 8.250 nan 0.000 0.425 158 V N -1.109 118.776 119.914 -0.048 0.000 2.769 158 V HA 0.816 6.393 4.120 2.427 0.000 0.312 158 V C -0.578 175.368 176.094 -0.246 0.000 1.061 158 V CA -0.645 61.541 62.300 -0.190 0.000 0.931 158 V CB 1.684 33.439 31.823 -0.114 0.000 1.010 158 V HN 0.866 nan 8.190 nan 0.000 0.433 159 S N 3.505 118.949 115.700 -0.426 0.000 2.569 159 S HA 0.888 6.815 4.470 2.427 0.000 0.280 159 S C -1.306 173.048 174.600 -0.411 0.000 1.111 159 S CA -0.767 57.254 58.200 -0.298 0.000 0.887 159 S CB 1.920 65.019 63.200 -0.168 0.000 1.095 159 S HN 1.758 nan 8.310 nan 0.000 0.476 160 L N 2.442 123.566 121.223 -0.166 0.000 2.504 160 L HA 0.692 6.489 4.340 2.427 0.000 0.265 160 L C -1.502 175.395 176.870 0.044 0.000 0.975 160 L CA -0.624 54.197 54.840 -0.032 0.000 0.864 160 L CB 1.151 43.274 42.059 0.106 0.000 1.212 160 L HN 0.943 nan 8.230 nan 0.000 0.416 161 L N 1.430 122.690 121.223 0.062 0.000 2.313 161 L HA 0.884 6.681 4.340 2.427 0.000 0.268 161 L C -0.608 176.353 176.870 0.151 0.000 1.010 161 L CA -0.284 54.617 54.840 0.101 0.000 0.814 161 L CB 1.777 43.873 42.059 0.063 0.000 1.304 161 L HN 0.551 nan 8.230 nan 0.000 0.441 162 E N 1.360 121.688 120.200 0.214 0.000 2.293 162 E HA 0.584 6.390 4.350 2.427 0.000 0.270 162 E C -1.382 175.379 176.600 0.269 0.000 0.879 162 E CA -0.606 55.945 56.400 0.252 0.000 0.756 162 E CB 2.900 32.792 29.700 0.320 0.000 1.208 162 E HN 0.544 nan 8.360 nan 0.000 0.428 163 I N 2.490 123.197 120.570 0.227 0.000 2.339 163 I HA 0.301 5.928 4.170 2.427 0.000 0.290 163 I C -1.079 175.210 176.117 0.287 0.000 0.994 163 I CA -0.806 60.620 61.300 0.210 0.000 1.191 163 I CB 0.626 38.719 38.000 0.155 0.000 1.343 163 I HN 0.476 nan 8.210 nan 0.000 0.458 164 Y N 6.978 127.398 120.300 0.200 0.000 2.329 164 Y HA 0.293 6.301 4.550 2.429 0.000 0.328 164 Y C 0.623 176.629 175.900 0.176 0.000 0.992 164 Y CA -0.667 57.545 58.100 0.187 0.000 1.151 164 Y CB 0.998 39.673 38.460 0.359 0.000 1.150 164 Y HN 0.685 nan 8.280 nan 0.000 0.450 165 N N 4.625 123.100 118.700 -0.375 0.000 2.747 165 N HA -0.222 5.974 4.740 2.427 0.000 0.249 165 N C -0.444 175.023 175.510 -0.071 0.000 1.107 165 N CA 1.440 54.327 53.050 -0.272 0.000 0.707 165 N CB -0.298 38.025 38.487 -0.272 0.000 1.054 165 N HN 0.976 nan 8.380 nan 0.000 0.555 166 E N -2.202 117.975 120.200 -0.037 0.000 3.496 166 E HA -0.212 5.595 4.350 2.427 0.000 0.300 166 E C -0.416 176.147 176.600 -0.061 0.000 0.877 166 E CA 1.337 57.713 56.400 -0.040 0.000 1.050 166 E CB -1.427 28.244 29.700 -0.049 0.000 1.532 166 E HN 0.727 nan 8.360 nan 0.000 0.447 167 E N -0.034 120.134 120.200 -0.054 0.000 2.214 167 E HA 0.596 6.403 4.350 2.427 0.000 0.274 167 E C 0.098 176.459 176.600 -0.399 0.000 0.977 167 E CA -0.606 55.656 56.400 -0.228 0.000 0.827 167 E CB 1.245 30.804 29.700 -0.235 0.000 1.130 167 E HN -0.000 nan 8.360 nan 0.000 0.394 168 L N 3.101 124.013 121.223 -0.519 0.000 2.313 168 L HA 0.504 6.301 4.340 2.427 0.000 0.283 168 L C -0.901 175.658 176.870 -0.519 0.000 1.013 168 L CA -0.559 54.057 54.840 -0.373 0.000 0.816 168 L CB 0.487 42.447 42.059 -0.166 0.000 1.236 168 L HN 0.425 nan 8.230 nan 0.000 0.419 169 F N 0.614 120.625 119.950 0.102 0.000 2.522 169 F HA 0.394 6.379 4.527 2.431 0.000 0.324 169 F C 0.098 175.938 175.800 0.066 0.000 1.077 169 F CA -0.749 57.300 58.000 0.083 0.000 0.944 169 F CB 1.799 40.862 39.000 0.104 0.000 1.175 169 F HN 0.349 nan 8.300 nan 0.000 0.468 170 D N 2.750 123.286 120.400 0.226 0.000 2.441 170 D HA 0.283 6.379 4.640 2.427 0.000 0.231 170 D C 0.450 176.813 176.300 0.105 0.000 1.073 170 D CA -0.128 53.947 54.000 0.125 0.000 0.850 170 D CB 1.141 41.988 40.800 0.078 0.000 1.062 170 D HN 0.514 nan 8.370 nan 0.000 0.524 171 L N 3.027 124.307 121.223 0.096 0.000 2.395 171 L HA 0.041 5.837 4.340 2.427 0.000 0.218 171 L C 1.735 178.626 176.870 0.035 0.000 1.130 171 L CA 0.518 55.397 54.840 0.065 0.000 0.826 171 L CB 0.102 42.209 42.059 0.081 0.000 0.941 171 L HN 0.429 nan 8.230 nan 0.000 0.451 172 L N -1.560 119.681 121.223 0.029 0.000 2.616 172 L HA 0.116 5.912 4.340 2.427 0.000 0.229 172 L C 0.957 177.832 176.870 0.009 0.000 1.110 172 L CA -0.199 54.648 54.840 0.011 0.000 0.884 172 L CB -0.239 41.819 42.059 -0.001 0.000 1.115 172 L HN 0.236 nan 8.230 nan 0.000 0.481 173 N N 2.315 121.026 118.700 0.018 0.000 2.412 173 N HA -0.021 6.175 4.740 2.427 0.000 0.254 173 N C -1.534 173.983 175.510 0.011 0.000 1.232 173 N CA -0.726 52.334 53.050 0.018 0.000 0.880 173 N CB 1.532 40.038 38.487 0.031 0.000 1.076 173 N HN -0.063 nan 8.380 nan 0.000 0.458 174 P HA -0.083 nan 4.420 nan 0.000 0.220 174 P C 0.506 177.810 177.300 0.006 0.000 1.148 174 P CA 0.557 63.660 63.100 0.006 0.000 0.803 174 P CB 0.040 31.744 31.700 0.006 0.000 0.782 175 S N 0.444 116.150 115.700 0.011 0.000 2.558 175 S HA 0.025 5.952 4.470 2.427 0.000 0.293 175 S C 1.561 176.164 174.600 0.005 0.000 1.292 175 S CA 0.268 58.475 58.200 0.012 0.000 1.063 175 S CB -0.008 63.205 63.200 0.022 0.000 0.831 175 S HN 0.269 nan 8.310 nan 0.000 0.499 176 S N 2.571 118.271 115.700 -0.001 0.000 2.527 176 S HA 0.052 5.978 4.470 2.427 0.000 0.222 176 S C 0.263 174.852 174.600 -0.018 0.000 0.985 176 S CA 0.044 58.238 58.200 -0.011 0.000 0.921 176 S CB -0.055 63.138 63.200 -0.012 0.000 0.772 176 S HN 0.752 nan 8.310 nan 0.000 0.529 177 D N 1.541 121.935 120.400 -0.010 0.000 2.412 177 D HA 0.217 6.314 4.640 2.427 0.000 0.224 177 D C 0.876 177.170 176.300 -0.011 0.000 1.093 177 D CA -0.389 53.600 54.000 -0.018 0.000 0.850 177 D CB 1.619 42.416 40.800 -0.005 0.000 1.046 177 D HN -0.028 nan 8.370 nan 0.000 0.507 178 V N 3.869 123.750 119.914 -0.054 0.000 2.688 178 V HA -0.193 5.384 4.120 2.427 0.000 0.256 178 V C 1.905 177.986 176.094 -0.021 0.000 1.084 178 V CA 2.596 64.857 62.300 -0.064 0.000 1.103 178 V CB -0.365 31.352 31.823 -0.178 0.000 0.688 178 V HN 0.669 nan 8.190 nan 0.000 0.480 179 S N -0.984 114.699 115.700 -0.028 0.000 2.561 179 S HA 0.065 5.992 4.470 2.427 0.000 0.225 179 S C 0.688 175.475 174.600 0.311 0.000 0.977 179 S CA -0.072 58.198 58.200 0.117 0.000 0.926 179 S CB -0.382 62.834 63.200 0.026 0.000 0.769 179 S HN 0.684 nan 8.310 nan 0.000 0.533 180 E N 2.199 122.515 120.200 0.195 0.000 2.366 180 E HA 0.186 5.993 4.350 2.427 0.000 0.266 180 E C -0.289 176.402 176.600 0.151 0.000 1.015 180 E CA 0.188 56.673 56.400 0.141 0.000 0.906 180 E CB 0.623 30.373 29.700 0.084 0.000 0.979 180 E HN 0.486 nan 8.360 nan 0.000 0.443 181 R N 2.466 123.009 120.500 0.071 0.000 2.428 181 R HA 0.405 6.201 4.340 2.427 0.000 0.294 181 R C 0.248 176.523 176.300 -0.041 0.000 1.000 181 R CA -0.614 55.454 56.100 -0.053 0.000 0.960 181 R CB 0.969 31.194 30.300 -0.125 0.000 1.076 181 R HN 0.299 nan 8.270 nan 0.000 0.475 182 L N 1.690 122.868 121.223 -0.076 0.000 2.468 182 L HA 0.280 6.077 4.340 2.427 0.000 0.254 182 L C 0.382 177.223 176.870 -0.049 0.000 1.171 182 L CA -0.277 54.543 54.840 -0.032 0.000 0.809 182 L CB 0.517 42.561 42.059 -0.026 0.000 1.155 182 L HN 0.452 nan 8.230 nan 0.000 0.473 183 Q N 0.678 120.478 119.800 0.000 0.000 2.484 183 Q HA 0.632 6.428 4.340 2.427 0.000 0.285 183 Q C -1.201 174.762 176.000 -0.063 0.000 1.097 183 Q CA -0.746 55.021 55.803 -0.060 0.000 0.802 183 Q CB 3.149 31.887 28.738 -0.000 0.000 1.444 183 Q HN 0.487 nan 8.270 nan 0.000 0.429 184 M N 1.694 121.127 119.600 -0.278 0.000 2.326 184 M HA 0.601 6.537 4.480 2.427 0.000 0.306 184 M C -1.990 174.040 176.300 -0.449 0.000 1.054 184 M CA -0.412 54.770 55.300 -0.196 0.000 0.922 184 M CB 1.144 33.651 32.600 -0.155 0.000 1.632 184 M HN 0.619 nan 8.290 nan 0.000 0.436 185 F N 1.013 120.951 119.950 -0.020 0.000 2.599 185 F HA 0.415 6.400 4.527 2.430 0.000 0.311 185 F C -0.203 175.586 175.800 -0.017 0.000 1.076 185 F CA -0.788 57.202 58.000 -0.017 0.000 0.937 185 F CB 1.482 40.474 39.000 -0.014 0.000 1.282 185 F HN 0.464 nan 8.300 nan 0.000 0.460 186 D N 1.134 121.628 120.400 0.157 0.000 2.443 186 D HA 0.014 6.110 4.640 2.427 0.000 0.239 186 D C -0.513 175.836 176.300 0.081 0.000 1.136 186 D CA 0.361 54.411 54.000 0.082 0.000 0.879 186 D CB 0.611 41.444 40.800 0.055 0.000 1.195 186 D HN 0.345 nan 8.370 nan 0.000 0.443 187 D N 2.185 122.611 120.400 0.043 0.000 2.325 187 D HA 0.125 6.221 4.640 2.427 0.000 0.251 187 D C -1.774 174.535 176.300 0.016 0.000 1.196 187 D CA -1.961 52.056 54.000 0.028 0.000 0.866 187 D CB 1.360 42.169 40.800 0.014 0.000 1.101 187 D HN 0.007 nan 8.370 nan 0.000 0.476 188 P HA -0.076 nan 4.420 nan 0.000 0.218 188 P C 0.303 177.604 177.300 0.000 0.000 1.149 188 P CA 0.973 64.077 63.100 0.006 0.000 0.817 188 P CB 0.157 31.856 31.700 -0.001 0.000 0.785 189 R N -1.436 119.064 120.500 -0.002 0.000 2.480 189 R HA 0.310 6.106 4.340 2.427 0.000 0.277 189 R C 0.046 176.342 176.300 -0.007 0.000 1.008 189 R CA -0.170 55.928 56.100 -0.004 0.000 1.090 189 R CB -0.804 29.493 30.300 -0.004 0.000 1.234 189 R HN -0.007 nan 8.270 nan 0.000 0.549 190 N N 1.035 119.730 118.700 -0.008 0.000 2.578 190 N HA 0.099 6.295 4.740 2.427 0.000 0.282 190 N C -0.218 175.280 175.510 -0.020 0.000 1.119 190 N CA -0.710 52.331 53.050 -0.015 0.000 0.948 190 N CB 1.517 39.993 38.487 -0.017 0.000 1.546 190 N HN 0.073 nan 8.380 nan 0.000 0.525 191 K N 1.990 122.376 120.400 -0.024 0.000 2.147 191 K HA -0.029 5.747 4.320 2.427 0.000 0.205 191 K C 0.674 177.244 176.600 -0.050 0.000 1.049 191 K CA 1.091 57.361 56.287 -0.028 0.000 0.936 191 K CB 0.265 32.749 32.500 -0.026 0.000 0.722 191 K HN 0.440 nan 8.250 nan 0.000 0.446 192 R N 0.780 121.238 120.500 -0.071 0.000 2.437 192 R HA 0.144 5.940 4.340 2.427 0.000 0.257 192 R C 0.610 176.852 176.300 -0.096 0.000 0.927 192 R CA -0.185 55.843 56.100 -0.121 0.000 1.078 192 R CB 1.166 31.366 30.300 -0.167 0.000 1.161 192 R HN 0.094 nan 8.270 nan 0.000 0.529 193 G N 0.816 109.584 108.800 -0.054 0.000 2.437 193 G HA2 0.480 5.896 3.960 2.427 0.000 0.319 193 G HA3 0.480 5.896 3.960 2.427 0.000 0.319 193 G C -0.363 174.528 174.900 -0.016 0.000 1.158 193 G CA -0.355 44.725 45.100 -0.034 0.000 0.899 193 G HN 0.008 nan 8.290 nan 0.000 0.502 194 V N -1.284 118.627 119.914 -0.005 0.000 2.962 194 V HA 0.694 6.270 4.120 2.427 0.000 0.313 194 V C -0.745 175.369 176.094 0.034 0.000 1.099 194 V CA -1.349 60.962 62.300 0.018 0.000 0.971 194 V CB 2.004 33.829 31.823 0.003 0.000 1.028 194 V HN 0.520 nan 8.190 nan 0.000 0.430 195 I N 3.942 124.555 120.570 0.072 0.000 2.377 195 I HA 0.449 6.075 4.170 2.427 0.000 0.293 195 I C -0.271 175.907 176.117 0.103 0.000 0.987 195 I CA -0.922 60.424 61.300 0.077 0.000 1.185 195 I CB 1.618 39.667 38.000 0.082 0.000 1.341 195 I HN 0.496 nan 8.210 nan 0.000 0.455 196 I N 6.183 126.792 120.570 0.065 0.000 2.281 196 I HA 0.173 5.799 4.170 2.427 0.000 0.293 196 I C 0.684 176.849 176.117 0.079 0.000 1.085 196 I CA -0.800 60.537 61.300 0.062 0.000 1.257 196 I CB 0.010 38.025 38.000 0.025 0.000 1.430 196 I HN 0.316 nan 8.210 nan 0.000 0.489 197 K N 4.377 124.863 120.400 0.143 0.000 2.412 197 K HA 0.275 6.052 4.320 2.427 0.000 0.284 197 K C 1.094 177.741 176.600 0.079 0.000 1.046 197 K CA 0.809 57.173 56.287 0.129 0.000 0.999 197 K CB 0.544 33.197 32.500 0.256 0.000 0.941 197 K HN 0.915 nan 8.250 nan 0.000 0.474 198 G N 2.915 111.742 108.800 0.045 0.000 2.194 198 G HA2 -0.265 5.151 3.960 2.427 0.000 0.236 198 G HA3 -0.265 5.151 3.960 2.427 0.000 0.236 198 G C -0.067 174.847 174.900 0.024 0.000 0.987 198 G CA 0.059 45.179 45.100 0.033 0.000 0.635 198 G HN 0.523 nan 8.290 nan 0.000 0.520 199 L N 1.766 123.002 121.223 0.022 0.000 2.462 199 L HA 0.653 6.450 4.340 2.427 0.000 0.272 199 L C 0.535 177.406 176.870 0.002 0.000 1.166 199 L CA -0.475 54.372 54.840 0.012 0.000 0.880 199 L CB 0.892 42.954 42.059 0.006 0.000 1.142 199 L HN 0.275 nan 8.230 nan 0.000 0.473 200 E N 4.252 124.452 120.200 -0.000 0.000 2.257 200 E HA 0.165 5.971 4.350 2.427 0.000 0.278 200 E C -1.038 175.547 176.600 -0.025 0.000 1.049 200 E CA 0.277 56.673 56.400 -0.008 0.000 0.876 200 E CB 0.394 30.093 29.700 -0.002 0.000 1.035 200 E HN 0.608 nan 8.360 nan 0.000 0.419 201 E N 4.684 124.868 120.200 -0.027 0.000 2.129 201 E HA 0.318 6.125 4.350 2.427 0.000 0.268 201 E C -0.419 176.159 176.600 -0.036 0.000 0.900 201 E CA -0.434 55.941 56.400 -0.041 0.000 0.755 201 E CB 1.257 30.936 29.700 -0.035 0.000 1.117 201 E HN 0.520 nan 8.360 nan 0.000 0.410 202 I N 2.547 123.093 120.570 -0.040 0.000 2.331 202 I HA 0.144 5.771 4.170 2.427 0.000 0.292 202 I C 0.327 176.414 176.117 -0.049 0.000 0.998 202 I CA -0.503 60.778 61.300 -0.030 0.000 1.267 202 I CB 1.511 39.503 38.000 -0.013 0.000 1.386 202 I HN 0.350 nan 8.210 nan 0.000 0.476 203 T N 6.039 120.537 114.554 -0.093 0.000 2.834 203 T HA 0.193 6.000 4.350 2.427 0.000 0.298 203 T C 0.074 174.606 174.700 -0.280 0.000 0.966 203 T CA -0.264 61.711 62.100 -0.207 0.000 1.141 203 T CB 0.680 69.363 68.868 -0.310 0.000 0.905 203 T HN 0.235 nan 8.240 nan 0.000 0.535 204 V N 5.323 125.163 119.914 -0.125 0.000 2.294 204 V HA 0.189 5.765 4.120 2.427 0.000 0.272 204 V C 0.507 176.646 176.094 0.075 0.000 1.027 204 V CA -0.550 61.776 62.300 0.043 0.000 0.823 204 V CB 0.399 32.417 31.823 0.325 0.000 1.030 204 V HN 0.941 nan 8.190 nan 0.000 0.457 205 H N 1.834 120.969 119.070 0.108 0.000 2.502 205 H HA 0.181 6.194 4.556 2.428 0.000 0.283 205 H C 1.009 176.343 175.328 0.010 0.000 1.015 205 H CA 0.713 56.797 56.048 0.061 0.000 1.298 205 H CB 0.324 30.089 29.762 0.005 0.000 1.411 205 H HN 0.593 nan 8.280 nan 0.000 0.556 206 N N -0.343 118.303 118.700 -0.090 0.000 2.598 206 N HA -0.018 6.179 4.740 2.427 0.000 0.263 206 N C 0.134 175.192 175.510 -0.753 0.000 1.254 206 N CA -0.311 52.508 53.050 -0.385 0.000 0.863 206 N CB 1.499 39.923 38.487 -0.105 0.000 1.586 206 N HN 0.202 nan 8.380 nan 0.000 0.491 207 K N 0.666 120.522 120.400 -0.907 0.000 2.360 207 K HA -0.034 5.743 4.320 2.427 0.000 0.201 207 K C -0.094 176.526 176.600 0.033 0.000 1.046 207 K CA 1.321 57.349 56.287 -0.432 0.000 0.945 207 K CB 0.060 32.553 32.500 -0.012 0.000 0.750 207 K HN 0.385 nan 8.250 nan 0.000 0.464 208 D N 1.484 121.878 120.400 -0.010 0.000 2.349 208 D HA -0.032 6.064 4.640 2.427 0.000 0.224 208 D C 0.544 176.882 176.300 0.062 0.000 1.029 208 D CA 0.545 54.603 54.000 0.096 0.000 0.879 208 D CB 0.405 41.242 40.800 0.062 0.000 0.906 208 D HN 0.524 nan 8.370 nan 0.000 0.528 209 E N -0.022 120.182 120.200 0.007 0.000 2.472 209 E HA 0.021 5.828 4.350 2.427 0.000 0.196 209 E C 1.950 178.541 176.600 -0.015 0.000 1.033 209 E CA -0.123 56.285 56.400 0.014 0.000 0.886 209 E CB 0.833 30.555 29.700 0.037 0.000 0.944 209 E HN -0.004 nan 8.360 nan 0.000 0.492 210 V N 0.697 120.584 119.914 -0.044 0.000 2.244 210 V HA -0.286 5.291 4.120 2.427 0.000 0.244 210 V C 1.962 177.848 176.094 -0.347 0.000 1.042 210 V CA 1.852 64.056 62.300 -0.160 0.000 1.006 210 V CB -0.507 31.198 31.823 -0.196 0.000 0.641 210 V HN 0.345 nan 8.190 nan 0.000 0.446 211 Y N 0.466 120.362 120.300 -0.673 0.000 2.128 211 Y HA -0.322 5.685 4.550 2.428 0.000 0.284 211 Y C 2.832 178.543 175.900 -0.315 0.000 1.154 211 Y CA 2.404 60.082 58.100 -0.703 0.000 1.149 211 Y CB -0.108 37.878 38.460 -0.790 0.000 0.976 211 Y HN 0.266 nan 8.280 nan 0.000 0.505 212 Q N 0.165 119.899 119.800 -0.111 0.000 2.124 212 Q HA -0.193 5.604 4.340 2.427 0.000 0.202 212 Q C 2.136 178.051 176.000 -0.143 0.000 0.977 212 Q CA 2.040 57.785 55.803 -0.096 0.000 0.850 212 Q CB -0.234 28.502 28.738 -0.003 0.000 0.901 212 Q HN 0.650 nan 8.270 nan 0.000 0.429 213 I N 0.476 120.972 120.570 -0.122 0.000 2.142 213 I HA -0.335 5.291 4.170 2.427 0.000 0.240 213 I C 2.201 178.247 176.117 -0.118 0.000 1.078 213 I CA 1.126 62.377 61.300 -0.082 0.000 1.343 213 I CB -0.319 37.664 38.000 -0.028 0.000 1.046 213 I HN 0.276 nan 8.210 nan 0.000 0.405 214 L N 0.162 121.261 121.223 -0.207 0.000 2.083 214 L HA -0.211 5.585 4.340 2.427 0.000 0.209 214 L C 2.585 179.283 176.870 -0.287 0.000 1.083 214 L CA 1.343 56.049 54.840 -0.224 0.000 0.752 214 L CB -0.674 41.187 42.059 -0.330 0.000 0.899 214 L HN 0.324 nan 8.230 nan 0.000 0.433 215 E N 0.781 120.716 120.200 -0.441 0.000 2.077 215 E HA -0.243 5.564 4.350 2.427 0.000 0.193 215 E C 2.119 178.610 176.600 -0.182 0.000 0.989 215 E CA 1.339 57.511 56.400 -0.381 0.000 0.800 215 E CB 0.166 29.604 29.700 -0.437 0.000 0.746 215 E HN 0.426 nan 8.360 nan 0.000 0.452 216 K N -0.572 119.747 120.400 -0.135 0.000 2.155 216 K HA -0.036 5.740 4.320 2.427 0.000 0.203 216 K C 2.099 178.665 176.600 -0.058 0.000 1.052 216 K CA 0.859 57.100 56.287 -0.076 0.000 0.948 216 K CB -0.139 32.329 32.500 -0.054 0.000 0.728 216 K HN 0.158 nan 8.250 nan 0.000 0.448 217 G N 1.412 110.180 108.800 -0.052 0.000 2.421 217 G HA2 -0.292 5.125 3.960 2.427 0.000 0.216 217 G HA3 -0.292 5.125 3.960 2.427 0.000 0.216 217 G C 1.645 176.532 174.900 -0.022 0.000 1.171 217 G CA 1.004 46.095 45.100 -0.015 0.000 0.775 217 G HN 0.346 nan 8.290 nan 0.000 0.543 218 A N 1.092 123.882 122.820 -0.050 0.000 1.933 218 A HA 0.270 6.047 4.320 2.427 0.000 0.218 218 A C 2.805 180.362 177.584 -0.044 0.000 1.175 218 A CA 2.238 54.249 52.037 -0.043 0.000 0.628 218 A CB -0.741 18.217 19.000 -0.069 0.000 0.814 218 A HN 0.814 nan 8.150 nan 0.000 0.444 219 A N -0.292 122.494 122.820 -0.056 0.000 1.933 219 A HA -0.157 5.619 4.320 2.427 0.000 0.218 219 A C 2.112 179.657 177.584 -0.064 0.000 1.175 219 A CA 1.825 53.830 52.037 -0.054 0.000 0.628 219 A CB -0.395 18.575 19.000 -0.051 0.000 0.814 219 A HN 0.538 nan 8.150 nan 0.000 0.444 220 K N -0.903 119.461 120.400 -0.060 0.000 2.097 220 K HA -0.128 5.648 4.320 2.427 0.000 0.205 220 K C 2.358 178.887 176.600 -0.118 0.000 1.050 220 K CA 1.396 57.636 56.287 -0.079 0.000 0.938 220 K CB -0.145 32.325 32.500 -0.051 0.000 0.718 220 K HN 0.479 nan 8.250 nan 0.000 0.442 221 R N 0.634 121.089 120.500 -0.074 0.000 2.073 221 R HA -0.128 5.668 4.340 2.427 0.000 0.234 221 R C 1.979 178.196 176.300 -0.137 0.000 1.134 221 R CA 2.035 58.090 56.100 -0.074 0.000 0.952 221 R CB -0.336 29.992 30.300 0.047 0.000 0.850 221 R HN 0.079 nan 8.270 nan 0.000 0.433 222 T N 0.004 114.505 114.554 -0.089 0.000 2.665 222 T HA -0.161 5.645 4.350 2.427 0.000 0.268 222 T C 1.714 176.327 174.700 -0.145 0.000 1.035 222 T CA 2.019 64.065 62.100 -0.090 0.000 1.151 222 T CB -0.448 68.384 68.868 -0.060 0.000 0.862 222 T HN 0.407 nan 8.240 nan 0.000 0.438 223 T N 1.905 116.362 114.554 -0.160 0.000 2.720 223 T HA -0.058 5.748 4.350 2.427 0.000 0.268 223 T C 2.391 176.910 174.700 -0.301 0.000 1.037 223 T CA 1.218 63.205 62.100 -0.188 0.000 1.144 223 T CB -0.582 68.190 68.868 -0.160 0.000 0.864 223 T HN 0.459 nan 8.240 nan 0.000 0.444 224 A N 1.437 123.990 122.820 -0.445 0.000 1.933 224 A HA 0.137 5.913 4.320 2.427 0.000 0.218 224 A C 2.639 179.724 177.584 -0.833 0.000 1.175 224 A CA 1.802 53.365 52.037 -0.790 0.000 0.628 224 A CB -1.066 17.213 19.000 -1.202 0.000 0.814 224 A HN 0.514 nan 8.150 nan 0.000 0.444 225 A N -1.557 120.925 122.820 -0.564 0.000 2.024 225 A HA -0.102 5.674 4.320 2.427 0.000 0.220 225 A C 2.220 179.690 177.584 -0.191 0.000 1.164 225 A CA 2.184 54.069 52.037 -0.254 0.000 0.643 225 A CB -1.052 17.910 19.000 -0.063 0.000 0.806 225 A HN 0.396 nan 8.150 nan 0.000 0.451 226 T N -0.590 113.838 114.554 -0.211 0.000 3.055 226 T HA 0.143 5.950 4.350 2.427 0.000 0.265 226 T C 1.404 176.010 174.700 -0.157 0.000 1.111 226 T CA 0.998 63.009 62.100 -0.148 0.000 1.118 226 T CB -0.247 68.539 68.868 -0.137 0.000 0.909 226 T HN 0.407 nan 8.240 nan 0.000 0.501 227 L N -0.964 120.118 121.223 -0.235 0.000 2.575 227 L HA 0.458 6.255 4.340 2.427 0.000 0.228 227 L C 0.391 177.146 176.870 -0.192 0.000 1.075 227 L CA 0.243 54.956 54.840 -0.213 0.000 0.867 227 L CB 0.266 42.158 42.059 -0.278 0.000 1.097 227 L HN 0.153 nan 8.230 nan 0.000 0.485 228 M N -0.089 119.364 119.600 -0.245 0.000 2.393 228 M HA 0.325 6.261 4.480 2.427 0.000 0.299 228 M C -0.943 175.320 176.300 -0.062 0.000 1.103 228 M CA -0.668 54.512 55.300 -0.199 0.000 0.910 228 M CB 2.202 34.490 32.600 -0.521 0.000 1.659 228 M HN -0.095 nan 8.290 nan 0.000 0.445 229 N N 1.928 120.676 118.700 0.081 0.000 2.412 229 N HA 0.169 6.365 4.740 2.427 0.000 0.258 229 N C 0.392 176.015 175.510 0.188 0.000 1.236 229 N CA 0.634 53.758 53.050 0.123 0.000 0.882 229 N CB 0.726 39.296 38.487 0.137 0.000 1.066 229 N HN 0.947 nan 8.380 nan 0.000 0.465 230 A N 1.788 124.681 122.820 0.120 0.000 2.596 230 A HA -0.285 5.492 4.320 2.427 0.000 0.300 230 A C 1.165 178.855 177.584 0.176 0.000 1.495 230 A CA 1.012 53.119 52.037 0.117 0.000 0.769 230 A CB -2.345 16.708 19.000 0.089 0.000 1.047 230 A HN 0.806 nan 8.150 nan 0.000 0.436 231 Y N 0.637 120.935 120.300 -0.002 0.000 2.097 231 Y HA -0.205 5.803 4.550 2.429 0.000 0.282 231 Y C 2.525 178.440 175.900 0.025 0.000 1.152 231 Y CA 2.867 60.915 58.100 -0.087 0.000 1.136 231 Y CB -0.355 37.932 38.460 -0.288 0.000 0.975 231 Y HN 0.464 nan 8.280 nan 0.000 0.498 232 S N -0.856 114.853 115.700 0.015 0.000 2.436 232 S HA -0.124 5.803 4.470 2.427 0.000 0.228 232 S C 2.142 176.678 174.600 -0.107 0.000 1.014 232 S CA 0.991 59.147 58.200 -0.074 0.000 0.950 232 S CB -0.502 62.733 63.200 0.058 0.000 0.784 232 S HN 0.692 nan 8.310 nan 0.000 0.504 233 S N 1.640 117.302 115.700 -0.064 0.000 2.436 233 S HA 0.085 6.011 4.470 2.427 0.000 0.228 233 S C 1.615 176.135 174.600 -0.134 0.000 1.014 233 S CA 0.253 58.403 58.200 -0.084 0.000 0.950 233 S CB -0.136 63.035 63.200 -0.048 0.000 0.784 233 S HN 0.407 nan 8.310 nan 0.000 0.504 234 R N 1.671 122.103 120.500 -0.113 0.000 2.290 234 R HA 0.220 6.016 4.340 2.427 0.000 0.197 234 R C 0.581 176.716 176.300 -0.275 0.000 0.913 234 R CA 0.502 56.505 56.100 -0.162 0.000 1.040 234 R CB 0.158 30.416 30.300 -0.070 0.000 0.992 234 R HN 0.588 nan 8.270 nan 0.000 0.500 235 S N 0.616 116.144 115.700 -0.287 0.000 2.580 235 S HA 0.177 6.103 4.470 2.427 0.000 0.274 235 S C -0.422 173.955 174.600 -0.372 0.000 1.329 235 S CA -0.636 57.377 58.200 -0.312 0.000 1.036 235 S CB 0.777 63.636 63.200 -0.569 0.000 0.919 235 S HN 0.189 nan 8.310 nan 0.000 0.515 236 H N 0.453 119.497 119.070 -0.045 0.000 2.457 236 H HA 0.619 6.639 4.556 2.440 0.000 0.335 236 H C -0.316 175.025 175.328 0.021 0.000 1.115 236 H CA -0.367 55.669 56.048 -0.019 0.000 1.219 236 H CB 1.538 31.286 29.762 -0.022 0.000 1.471 236 H HN 0.623 nan 8.280 nan 0.000 0.491 237 S N 2.511 118.298 115.700 0.144 0.000 2.456 237 S HA 0.416 6.342 4.470 2.427 0.000 0.316 237 S C -0.896 173.799 174.600 0.158 0.000 1.089 237 S CA -0.757 57.528 58.200 0.142 0.000 1.101 237 S CB 0.284 63.556 63.200 0.119 0.000 0.995 237 S HN 0.407 nan 8.310 nan 0.000 0.468 238 V N 6.667 126.672 119.914 0.152 0.000 2.293 238 V HA 0.424 6.000 4.120 2.427 0.000 0.275 238 V C -0.541 175.649 176.094 0.161 0.000 1.021 238 V CA -0.690 61.695 62.300 0.141 0.000 0.815 238 V CB 0.290 32.164 31.823 0.084 0.000 1.025 238 V HN 0.847 nan 8.190 nan 0.000 0.448 239 F N 3.951 123.942 119.950 0.068 0.000 2.410 239 F HA 0.643 6.626 4.527 2.426 0.000 0.349 239 F C 0.519 176.355 175.800 0.060 0.000 1.117 239 F CA 0.163 58.199 58.000 0.060 0.000 1.104 239 F CB 1.348 40.381 39.000 0.056 0.000 1.122 239 F HN 0.413 nan 8.300 nan 0.000 0.483 240 S N 4.793 120.260 115.700 -0.388 0.000 2.532 240 S HA 0.686 6.612 4.470 2.427 0.000 0.299 240 S C -1.120 173.318 174.600 -0.270 0.000 1.105 240 S CA -0.789 57.313 58.200 -0.162 0.000 1.018 240 S CB 1.676 64.814 63.200 -0.103 0.000 1.021 240 S HN 0.446 nan 8.310 nan 0.000 0.483 241 V N 2.271 122.205 119.914 0.033 0.000 2.459 241 V HA 0.654 6.230 4.120 2.427 0.000 0.295 241 V C -0.081 176.046 176.094 0.055 0.000 1.029 241 V CA -0.619 61.728 62.300 0.077 0.000 0.874 241 V CB 1.628 33.587 31.823 0.227 0.000 0.985 241 V HN 0.856 nan 8.190 nan 0.000 0.438 242 T N 5.697 120.279 114.554 0.046 0.000 2.824 242 T HA 0.713 6.520 4.350 2.427 0.000 0.282 242 T C -0.416 174.339 174.700 0.092 0.000 0.993 242 T CA -0.189 61.944 62.100 0.056 0.000 0.967 242 T CB 1.208 70.122 68.868 0.077 0.000 0.960 242 T HN 0.488 nan 8.240 nan 0.000 0.441 243 I N 2.918 123.519 120.570 0.053 0.000 2.389 243 I HA 0.358 5.984 4.170 2.427 0.000 0.288 243 I C -0.586 175.555 176.117 0.041 0.000 0.999 243 I CA -0.903 60.452 61.300 0.091 0.000 1.129 243 I CB 1.371 39.398 38.000 0.045 0.000 1.288 243 I HN 0.589 nan 8.210 nan 0.000 0.444 244 H N 6.467 125.574 119.070 0.062 0.000 2.519 244 H HA 0.548 6.560 4.556 2.427 0.000 0.316 244 H C -0.696 174.686 175.328 0.091 0.000 1.065 244 H CA -0.157 55.923 56.048 0.052 0.000 1.264 244 H CB 1.274 31.056 29.762 0.033 0.000 1.413 244 H HN 0.439 nan 8.280 nan 0.000 0.465 245 M N 2.862 122.540 119.600 0.130 0.000 2.181 245 M HA 0.292 6.228 4.480 2.427 0.000 0.323 245 M C -0.306 176.053 176.300 0.098 0.000 1.004 245 M CA -0.488 54.891 55.300 0.132 0.000 0.941 245 M CB 1.601 34.245 32.600 0.073 0.000 1.579 245 M HN 0.327 nan 8.290 nan 0.000 0.427 246 K N 3.705 124.171 120.400 0.111 0.000 2.220 246 K HA 0.171 5.947 4.320 2.427 0.000 0.283 246 K C -0.579 176.057 176.600 0.060 0.000 1.098 246 K CA -0.053 56.281 56.287 0.078 0.000 0.928 246 K CB 0.432 32.976 32.500 0.074 0.000 1.214 246 K HN 0.510 nan 8.250 nan 0.000 0.442 247 E N 1.726 121.951 120.200 0.041 0.000 2.214 247 E HA 0.283 6.090 4.350 2.427 0.000 0.274 247 E C -0.473 176.140 176.600 0.022 0.000 0.977 247 E CA -0.592 55.825 56.400 0.028 0.000 0.827 247 E CB 1.968 31.676 29.700 0.014 0.000 1.130 247 E HN 0.397 nan 8.360 nan 0.000 0.394 248 T N -0.320 114.246 114.554 0.020 0.000 2.928 248 T HA 0.362 6.168 4.350 2.427 0.000 0.296 248 T C 0.175 174.882 174.700 0.011 0.000 1.000 248 T CA -0.890 61.219 62.100 0.014 0.000 0.989 248 T CB 1.394 70.271 68.868 0.015 0.000 1.005 248 T HN 0.250 nan 8.240 nan 0.000 0.442 256 V N 5.105 125.027 119.914 0.015 0.000 2.378 256 V HA 0.545 6.122 4.120 2.427 0.000 0.288 256 V C -0.278 175.802 176.094 -0.022 0.000 1.016 256 V CA -0.432 61.882 62.300 0.024 0.000 0.840 256 V CB 1.619 33.484 31.823 0.071 0.000 0.994 256 V HN 0.765 nan 8.190 nan 0.000 0.431 257 K N 6.674 127.055 120.400 -0.032 0.000 2.258 257 K HA 0.580 6.356 4.320 2.427 0.000 0.284 257 K C -0.826 175.698 176.600 -0.127 0.000 1.051 257 K CA -0.239 56.001 56.287 -0.077 0.000 0.923 257 K CB 1.185 33.648 32.500 -0.061 0.000 1.046 257 K HN 0.618 nan 8.250 nan 0.000 0.474 258 I N 2.188 122.646 120.570 -0.186 0.000 2.362 258 I HA 0.292 5.918 4.170 2.427 0.000 0.289 258 I C 0.401 176.415 176.117 -0.172 0.000 0.994 258 I CA -0.791 60.338 61.300 -0.286 0.000 1.158 258 I CB 1.913 39.678 38.000 -0.392 0.000 1.315 258 I HN 0.598 nan 8.210 nan 0.000 0.451 259 G N 4.996 113.721 108.800 -0.124 0.000 2.372 259 G HA2 0.560 5.976 3.960 2.427 0.000 0.323 259 G HA3 0.560 5.976 3.960 2.427 0.000 0.323 259 G C -1.054 173.828 174.900 -0.031 0.000 1.152 259 G CA -0.527 44.542 45.100 -0.052 0.000 0.906 259 G HN 0.580 nan 8.290 nan 0.000 0.460 260 K N 1.775 122.173 120.400 -0.003 0.000 2.345 260 K HA 0.611 6.387 4.320 2.427 0.000 0.255 260 K C -1.571 175.059 176.600 0.050 0.000 0.934 260 K CA -0.850 55.449 56.287 0.019 0.000 0.801 260 K CB 1.777 34.282 32.500 0.008 0.000 1.137 260 K HN 0.320 nan 8.250 nan 0.000 0.424 261 L N 4.313 125.580 121.223 0.073 0.000 2.342 261 L HA 0.449 6.245 4.340 2.427 0.000 0.276 261 L C -1.580 175.371 176.870 0.135 0.000 0.997 261 L CA -0.189 54.711 54.840 0.100 0.000 0.838 261 L CB 1.198 43.323 42.059 0.110 0.000 1.224 261 L HN 0.681 nan 8.230 nan 0.000 0.416 262 N N 5.848 124.625 118.700 0.128 0.000 2.426 262 N HA 0.606 6.803 4.740 2.427 0.000 0.275 262 N C -1.278 174.346 175.510 0.190 0.000 1.019 262 N CA -0.429 52.713 53.050 0.154 0.000 0.941 262 N CB 1.211 39.773 38.487 0.125 0.000 1.123 262 N HN 0.490 nan 8.380 nan 0.000 0.486 263 L N 2.686 124.055 121.223 0.243 0.000 2.342 263 L HA 0.545 6.342 4.340 2.427 0.000 0.276 263 L C -0.948 176.056 176.870 0.223 0.000 0.997 263 L CA -0.923 54.045 54.840 0.215 0.000 0.838 263 L CB 1.419 43.587 42.059 0.182 0.000 1.224 263 L HN 0.225 nan 8.230 nan 0.000 0.416 264 V N 1.562 121.609 119.914 0.221 0.000 2.487 264 V HA 0.344 5.921 4.120 2.427 0.000 0.298 264 V C -0.825 175.397 176.094 0.213 0.000 1.028 264 V CA -0.457 61.974 62.300 0.217 0.000 0.860 264 V CB 2.240 34.196 31.823 0.221 0.000 0.991 264 V HN 0.614 nan 8.190 nan 0.000 0.427 265 D N 4.648 125.146 120.400 0.163 0.000 2.472 265 D HA 0.374 6.471 4.640 2.427 0.000 0.234 265 D C -0.503 175.861 176.300 0.107 0.000 1.088 265 D CA -0.371 53.704 54.000 0.125 0.000 0.882 265 D CB 1.111 41.962 40.800 0.086 0.000 1.037 265 D HN 0.153 nan 8.370 nan 0.000 0.520 266 L N 2.136 123.435 121.223 0.127 0.000 2.464 266 L HA 0.473 6.270 4.340 2.427 0.000 0.264 266 L C 0.964 177.786 176.870 -0.080 0.000 1.199 266 L CA -0.399 54.524 54.840 0.138 0.000 0.818 266 L CB 0.410 42.572 42.059 0.171 0.000 1.102 266 L HN 0.503 nan 8.230 nan 0.000 0.473 267 A N 1.606 124.220 122.820 -0.345 0.000 2.520 267 A HA 0.416 6.193 4.320 2.427 0.000 0.235 267 A C 0.768 178.183 177.584 -0.281 0.000 1.065 267 A CA 0.122 51.888 52.037 -0.452 0.000 0.764 267 A CB -0.520 18.029 19.000 -0.751 0.000 1.002 267 A HN 0.892 nan 8.150 nan 0.000 0.502 268 G N 0.777 109.433 108.800 -0.239 0.000 2.178 268 G HA2 0.265 5.682 3.960 2.427 0.000 0.244 268 G HA3 0.265 5.682 3.960 2.427 0.000 0.244 268 G C 1.126 175.863 174.900 -0.272 0.000 1.213 268 G CA 0.415 45.377 45.100 -0.230 0.000 0.912 268 G HN 1.576 nan 8.290 nan 0.000 0.474 269 S N 1.314 116.775 115.700 -0.399 0.000 2.447 269 S HA -0.083 5.843 4.470 2.427 0.000 0.233 269 S C 1.256 175.738 174.600 -0.197 0.000 1.006 269 S CA 0.961 58.897 58.200 -0.439 0.000 0.957 269 S CB -0.239 62.494 63.200 -0.778 0.000 0.773 269 S HN 0.838 nan 8.310 nan 0.000 0.507 290 Q N 1.516 121.311 119.800 -0.009 0.000 2.096 290 Q HA 0.059 5.855 4.340 2.427 0.000 0.204 290 Q C 1.418 177.411 176.000 -0.012 0.000 0.982 290 Q CA 2.494 58.290 55.803 -0.012 0.000 0.850 290 Q CB -0.373 28.349 28.738 -0.027 0.000 0.901 290 Q HN 0.456 nan 8.270 nan 0.000 0.422 291 S N -0.348 115.345 115.700 -0.011 0.000 2.355 291 S HA -0.089 5.838 4.470 2.427 0.000 0.222 291 S C 1.619 176.176 174.600 -0.071 0.000 1.031 291 S CA 1.021 59.160 58.200 -0.101 0.000 0.993 291 S CB -0.403 62.628 63.200 -0.282 0.000 0.859 291 S HN 0.401 nan 8.310 nan 0.000 0.453 292 L N 1.809 123.082 121.223 0.083 0.000 2.046 292 L HA 0.007 5.804 4.340 2.427 0.000 0.208 292 L C 2.042 178.974 176.870 0.103 0.000 1.077 292 L CA 1.417 56.344 54.840 0.145 0.000 0.747 292 L CB -0.662 41.506 42.059 0.181 0.000 0.896 292 L HN 0.236 nan 8.230 nan 0.000 0.432 293 L N -0.681 120.583 121.223 0.067 0.000 1.990 293 L HA -0.271 5.525 4.340 2.427 0.000 0.213 293 L C 2.415 179.310 176.870 0.041 0.000 1.072 293 L CA 2.536 57.409 54.840 0.055 0.000 0.755 293 L CB -1.534 40.541 42.059 0.027 0.000 0.889 293 L HN 0.352 nan 8.230 nan 0.000 0.432 294 T N 0.111 114.670 114.554 0.008 0.000 2.788 294 T HA -0.186 5.620 4.350 2.427 0.000 0.268 294 T C 1.865 176.554 174.700 -0.018 0.000 1.044 294 T CA 1.126 63.215 62.100 -0.018 0.000 1.139 294 T CB -0.287 68.559 68.868 -0.036 0.000 0.867 294 T HN 0.160 nan 8.240 nan 0.000 0.454 295 L N 1.587 122.811 121.223 0.002 0.000 2.012 295 L HA 0.004 5.800 4.340 2.427 0.000 0.210 295 L C 2.557 179.473 176.870 0.077 0.000 1.073 295 L CA 2.119 56.972 54.840 0.023 0.000 0.748 295 L CB -1.169 40.910 42.059 0.034 0.000 0.891 295 L HN 0.289 nan 8.230 nan 0.000 0.431 296 G N -0.985 107.910 108.800 0.157 0.000 2.440 296 G HA2 -0.273 5.143 3.960 2.427 0.000 0.218 296 G HA3 -0.273 5.143 3.960 2.427 0.000 0.218 296 G C 1.746 176.643 174.900 -0.005 0.000 1.154 296 G CA 0.889 46.077 45.100 0.147 0.000 0.767 296 G HN 0.415 nan 8.290 nan 0.000 0.552 297 R N -0.336 120.159 120.500 -0.009 0.000 2.075 297 R HA 0.012 5.808 4.340 2.427 0.000 0.232 297 R C 2.691 178.929 176.300 -0.103 0.000 1.126 297 R CA 1.036 57.104 56.100 -0.053 0.000 0.963 297 R CB -0.600 29.671 30.300 -0.048 0.000 0.858 297 R HN 0.279 nan 8.270 nan 0.000 0.435 298 V N 1.557 121.395 119.914 -0.127 0.000 2.287 298 V HA -0.271 5.305 4.120 2.427 0.000 0.248 298 V C 2.274 178.275 176.094 -0.156 0.000 1.053 298 V CA 1.848 64.022 62.300 -0.210 0.000 1.027 298 V CB -0.382 31.300 31.823 -0.236 0.000 0.646 298 V HN 0.283 nan 8.190 nan 0.000 0.447 299 I N -0.249 120.254 120.570 -0.113 0.000 2.208 299 I HA -0.262 5.365 4.170 2.427 0.000 0.245 299 I C 2.545 178.574 176.117 -0.147 0.000 1.097 299 I CA 1.960 63.182 61.300 -0.130 0.000 1.363 299 I CB -0.623 37.247 38.000 -0.217 0.000 1.051 299 I HN 0.343 nan 8.210 nan 0.000 0.413 300 T N 0.758 115.223 114.554 -0.148 0.000 2.684 300 T HA -0.203 5.603 4.350 2.427 0.000 0.267 300 T C 2.033 176.678 174.700 -0.092 0.000 1.036 300 T CA 1.571 63.601 62.100 -0.116 0.000 1.148 300 T CB -0.382 68.432 68.868 -0.090 0.000 0.863 300 T HN 0.495 nan 8.240 nan 0.000 0.436 301 A N 0.927 123.687 122.820 -0.100 0.000 1.972 301 A HA 0.027 5.804 4.320 2.427 0.000 0.219 301 A C 2.295 179.831 177.584 -0.080 0.000 1.169 301 A CA 1.158 53.138 52.037 -0.094 0.000 0.635 301 A CB -0.784 18.140 19.000 -0.127 0.000 0.810 301 A HN 0.486 nan 8.150 nan 0.000 0.446 302 L N -0.911 120.262 121.223 -0.083 0.000 2.156 302 L HA -0.107 5.690 4.340 2.427 0.000 0.208 302 L C 2.460 179.306 176.870 -0.041 0.000 1.095 302 L CA 0.666 55.479 54.840 -0.046 0.000 0.770 302 L CB -0.320 41.725 42.059 -0.024 0.000 0.914 302 L HN 0.247 nan 8.230 nan 0.000 0.439 303 V N -0.455 119.424 119.914 -0.058 0.000 2.323 303 V HA -0.230 5.347 4.120 2.427 0.000 0.244 303 V C 2.139 178.208 176.094 -0.042 0.000 1.041 303 V CA 1.578 63.845 62.300 -0.054 0.000 1.025 303 V CB -0.206 31.574 31.823 -0.072 0.000 0.656 303 V HN 0.343 nan 8.190 nan 0.000 0.451 304 E N -0.439 119.735 120.200 -0.043 0.000 2.482 304 E HA 0.057 5.863 4.350 2.427 0.000 0.196 304 E C 0.971 177.555 176.600 -0.027 0.000 1.047 304 E CA 0.004 56.384 56.400 -0.033 0.000 0.869 304 E CB -0.049 29.630 29.700 -0.034 0.000 0.836 304 E HN 0.334 nan 8.360 nan 0.000 0.520 305 R N 0.288 120.772 120.500 -0.027 0.000 3.531 305 R HA -0.144 5.652 4.340 2.427 0.000 0.280 305 R C -0.462 175.827 176.300 -0.018 0.000 1.130 305 R CA 0.736 56.825 56.100 -0.018 0.000 0.757 305 R CB -2.568 27.724 30.300 -0.013 0.000 1.218 305 R HN 0.314 nan 8.270 nan 0.000 0.454 306 T N -2.739 111.799 114.554 -0.026 0.000 2.882 306 T HA 0.411 6.217 4.350 2.427 0.000 0.287 306 T C -0.255 174.433 174.700 -0.021 0.000 1.014 306 T CA -1.075 61.010 62.100 -0.025 0.000 1.049 306 T CB 1.320 70.168 68.868 -0.034 0.000 1.001 306 T HN -0.028 nan 8.240 nan 0.000 0.525 307 P HA -0.004 nan 4.420 nan 0.000 0.214 307 P C 0.801 178.097 177.300 -0.005 0.000 1.162 307 P CA 1.621 64.718 63.100 -0.005 0.000 0.874 307 P CB -0.519 31.178 31.700 -0.004 0.000 0.784 308 H N 0.548 119.607 119.070 -0.019 0.000 2.556 308 H HA 0.536 6.549 4.556 2.427 0.000 0.240 308 H C 0.180 175.469 175.328 -0.065 0.000 1.543 308 H CA -0.921 55.116 56.048 -0.020 0.000 1.287 308 H CB -0.892 28.863 29.762 -0.011 0.000 1.529 308 H HN -0.047 nan 8.280 nan 0.000 0.553 309 V N 3.331 123.179 119.914 -0.109 0.000 2.555 309 V HA 0.008 5.584 4.120 2.427 0.000 0.299 309 V C -1.583 174.323 176.094 -0.313 0.000 1.012 309 V CA -0.766 61.351 62.300 -0.304 0.000 1.180 309 V CB 0.667 32.166 31.823 -0.539 0.000 0.887 309 V HN 0.793 nan 8.190 nan 0.000 0.476 310 P HA 0.183 nan 4.420 nan 0.000 0.220 310 P C 0.259 177.484 177.300 -0.126 0.000 1.806 310 P CA -0.228 62.788 63.100 -0.141 0.000 0.976 310 P CB -0.069 31.570 31.700 -0.102 0.000 1.952 311 Y N 0.575 120.861 120.300 -0.022 0.000 2.274 311 Y HA -0.115 4.425 4.550 -0.017 0.000 0.290 311 Y C 2.633 178.512 175.900 -0.036 0.000 1.145 311 Y CA 1.292 59.374 58.100 -0.029 0.000 1.203 311 Y CB -0.529 37.917 38.460 -0.023 0.000 0.984 311 Y HN 0.106 nan 8.280 nan 0.000 0.533 312 R N 0.821 121.394 120.500 0.122 0.000 2.307 312 R HA -0.059 5.738 4.340 2.427 0.000 0.199 312 R C 0.992 177.299 176.300 0.011 0.000 1.000 312 R CA 0.548 56.681 56.100 0.055 0.000 1.023 312 R CB -0.042 30.283 30.300 0.042 0.000 0.908 312 R HN 0.411 nan 8.270 nan 0.000 0.473 313 E N 0.033 120.234 120.200 0.002 0.000 2.502 313 E HA -0.015 5.791 4.350 2.427 0.000 0.194 313 E C -0.310 176.273 176.600 -0.028 0.000 1.062 313 E CA 0.204 56.593 56.400 -0.018 0.000 0.867 313 E CB 0.511 30.197 29.700 -0.024 0.000 0.888 313 E HN 0.224 nan 8.360 nan 0.000 0.510 314 S N -1.183 114.499 115.700 -0.029 0.000 2.565 314 S HA 0.271 6.197 4.470 2.427 0.000 0.269 314 S C 0.412 174.978 174.600 -0.057 0.000 1.153 314 S CA -0.998 57.173 58.200 -0.049 0.000 0.835 314 S CB 1.737 64.899 63.200 -0.063 0.000 1.122 314 S HN -0.247 nan 8.310 nan 0.000 0.462 315 K N 0.643 120.998 120.400 -0.075 0.000 2.032 315 K HA -0.037 5.740 4.320 2.427 0.000 0.209 315 K C 1.867 178.412 176.600 -0.091 0.000 1.048 315 K CA 1.460 57.699 56.287 -0.080 0.000 0.927 315 K CB -1.063 31.389 32.500 -0.079 0.000 0.712 315 K HN 0.600 nan 8.250 nan 0.000 0.441 316 L N 1.643 122.778 121.223 -0.147 0.000 2.017 316 L HA -0.176 5.620 4.340 2.427 0.000 0.208 316 L C 2.237 179.037 176.870 -0.118 0.000 1.073 316 L CA 2.459 57.180 54.840 -0.198 0.000 0.745 316 L CB -1.116 40.694 42.059 -0.415 0.000 0.894 316 L HN 0.403 nan 8.230 nan 0.000 0.432 317 T N -3.612 110.899 114.554 -0.071 0.000 2.995 317 T HA -0.110 5.696 4.350 2.427 0.000 0.269 317 T C 2.011 176.761 174.700 0.084 0.000 1.091 317 T CA 0.862 62.983 62.100 0.035 0.000 1.128 317 T CB -0.434 68.473 68.868 0.064 0.000 0.891 317 T HN 0.357 nan 8.240 nan 0.000 0.492 318 R N 0.418 120.932 120.500 0.022 0.000 2.075 318 R HA 0.217 6.013 4.340 2.427 0.000 0.232 318 R C 2.422 178.704 176.300 -0.031 0.000 1.126 318 R CA 1.257 57.357 56.100 0.000 0.000 0.963 318 R CB -0.439 29.850 30.300 -0.019 0.000 0.858 318 R HN 0.406 nan 8.270 nan 0.000 0.435 319 I N 0.677 121.226 120.570 -0.035 0.000 2.315 319 I HA -0.233 5.393 4.170 2.427 0.000 0.248 319 I C 1.823 177.924 176.117 -0.028 0.000 1.117 319 I CA 1.177 62.458 61.300 -0.033 0.000 1.404 319 I CB 0.051 38.031 38.000 -0.034 0.000 1.071 319 I HN 0.154 nan 8.210 nan 0.000 0.419 320 L N -0.016 121.192 121.223 -0.025 0.000 2.567 320 L HA -0.029 5.767 4.340 2.427 0.000 0.225 320 L C 2.346 179.211 176.870 -0.008 0.000 1.119 320 L CA 0.201 55.039 54.840 -0.004 0.000 0.871 320 L CB -0.338 41.707 42.059 -0.024 0.000 1.036 320 L HN 0.328 nan 8.230 nan 0.000 0.459 321 Q N 0.890 120.639 119.800 -0.085 0.000 2.045 321 Q HA -0.316 5.481 4.340 2.427 0.000 0.206 321 Q C 1.798 177.596 176.000 -0.335 0.000 0.991 321 Q CA 2.432 58.001 55.803 -0.389 0.000 0.851 321 Q CB -0.019 28.363 28.738 -0.593 0.000 0.911 321 Q HN 0.358 nan 8.270 nan 0.000 0.418 322 D N -0.631 119.653 120.400 -0.193 0.000 2.149 322 D HA -0.116 5.981 4.640 2.427 0.000 0.198 322 D C 1.824 178.097 176.300 -0.045 0.000 0.990 322 D CA 1.352 55.282 54.000 -0.116 0.000 0.839 322 D CB -0.122 40.636 40.800 -0.069 0.000 0.948 322 D HN 0.233 nan 8.370 nan 0.000 0.460 323 S N -0.183 115.516 115.700 -0.002 0.000 2.363 323 S HA -0.080 5.846 4.470 2.427 0.000 0.218 323 S C 0.999 175.644 174.600 0.075 0.000 1.035 323 S CA 0.425 58.661 58.200 0.060 0.000 1.043 323 S CB -0.319 62.950 63.200 0.115 0.000 0.986 323 S HN 0.265 nan 8.310 nan 0.000 0.423 324 L N 1.469 122.756 121.223 0.108 0.000 2.453 324 L HA 0.294 6.091 4.340 2.427 0.000 0.272 324 L C 1.444 178.383 176.870 0.115 0.000 1.182 324 L CA 0.001 54.934 54.840 0.155 0.000 0.858 324 L CB -0.399 41.819 42.059 0.265 0.000 1.120 324 L HN 0.514 nan 8.230 nan 0.000 0.474 325 G N 2.464 111.331 108.800 0.112 0.000 2.422 325 G HA2 -0.157 5.260 3.960 2.427 0.000 0.301 325 G HA3 -0.157 5.260 3.960 2.427 0.000 0.301 325 G C 0.393 175.311 174.900 0.030 0.000 0.981 325 G CA 0.412 45.565 45.100 0.088 0.000 0.994 325 G HN 1.094 nan 8.290 nan 0.000 0.514 326 G N -1.813 106.995 108.800 0.014 0.000 3.140 326 G HA2 0.611 6.028 3.960 2.427 0.000 0.271 326 G HA3 0.611 6.028 3.960 2.427 0.000 0.271 326 G C 0.578 175.487 174.900 0.015 0.000 1.370 326 G CA 0.065 45.160 45.100 -0.010 0.000 1.014 326 G HN 0.363 nan 8.290 nan 0.000 0.541 327 R N -0.886 119.624 120.500 0.016 0.000 2.236 327 R HA 0.058 5.854 4.340 2.427 0.000 0.208 327 R C 0.534 176.868 176.300 0.056 0.000 1.036 327 R CA 0.677 56.800 56.100 0.038 0.000 1.001 327 R CB -0.397 29.925 30.300 0.037 0.000 0.896 327 R HN 0.440 nan 8.270 nan 0.000 0.464 328 T N 2.203 116.785 114.554 0.046 0.000 2.908 328 T HA 0.036 5.843 4.350 2.427 0.000 0.301 328 T C -0.078 174.653 174.700 0.051 0.000 1.019 328 T CA 0.231 62.366 62.100 0.057 0.000 1.152 328 T CB 0.499 69.398 68.868 0.053 0.000 0.966 328 T HN 0.232 nan 8.240 nan 0.000 0.540 329 R N 2.767 123.293 120.500 0.043 0.000 2.234 329 R HA 0.323 6.119 4.340 2.427 0.000 0.324 329 R C -0.067 176.244 176.300 0.017 0.000 1.054 329 R CA -0.326 55.781 56.100 0.012 0.000 0.912 329 R CB 0.565 30.848 30.300 -0.029 0.000 1.030 329 R HN 0.509 nan 8.270 nan 0.000 0.455 330 T N 1.498 116.060 114.554 0.013 0.000 2.797 330 T HA 0.313 6.119 4.350 2.427 0.000 0.279 330 T C -0.239 174.424 174.700 -0.061 0.000 0.991 330 T CA -0.444 61.661 62.100 0.008 0.000 0.979 330 T CB 1.643 70.548 68.868 0.061 0.000 0.943 330 T HN 0.371 nan 8.240 nan 0.000 0.444 331 S N 2.392 118.028 115.700 -0.106 0.000 2.500 331 S HA 0.639 6.566 4.470 2.427 0.000 0.301 331 S C -0.472 173.922 174.600 -0.343 0.000 1.092 331 S CA -0.711 57.392 58.200 -0.160 0.000 1.030 331 S CB 0.888 64.032 63.200 -0.093 0.000 1.031 331 S HN 0.537 nan 8.310 nan 0.000 0.483 332 I N 2.873 123.225 120.570 -0.363 0.000 2.404 332 I HA 0.454 6.080 4.170 2.427 0.000 0.293 332 I C -0.845 175.151 176.117 -0.203 0.000 0.992 332 I CA -0.586 60.417 61.300 -0.495 0.000 1.149 332 I CB 1.425 39.130 38.000 -0.492 0.000 1.315 332 I HN 0.456 nan 8.210 nan 0.000 0.446 333 I N 5.833 126.329 120.570 -0.124 0.000 2.330 333 I HA 0.412 6.038 4.170 2.427 0.000 0.286 333 I C 0.283 176.405 176.117 0.008 0.000 1.025 333 I CA -0.369 60.912 61.300 -0.032 0.000 1.197 333 I CB 1.429 39.430 38.000 0.002 0.000 1.358 333 I HN 0.586 nan 8.210 nan 0.000 0.467 334 A N 4.882 127.680 122.820 -0.036 0.000 2.289 334 A HA 0.645 6.421 4.320 2.427 0.000 0.298 334 A C 0.283 177.853 177.584 -0.023 0.000 1.208 334 A CA -0.373 51.668 52.037 0.007 0.000 0.845 334 A CB 0.310 19.266 19.000 -0.073 0.000 1.125 334 A HN 0.694 nan 8.150 nan 0.000 0.517 335 T N 0.697 115.259 114.554 0.012 0.000 2.824 335 T HA 0.728 6.534 4.350 2.427 0.000 0.280 335 T C -0.124 174.557 174.700 -0.030 0.000 0.995 335 T CA -0.462 61.632 62.100 -0.010 0.000 1.009 335 T CB 0.724 69.594 68.868 0.003 0.000 0.955 335 T HN 1.000 nan 8.240 nan 0.000 0.452 336 I N -1.129 119.416 120.570 -0.041 0.000 3.095 336 I HA 0.790 6.417 4.170 2.427 0.000 0.310 336 I C -0.453 175.624 176.117 -0.068 0.000 1.196 336 I CA -1.205 60.066 61.300 -0.049 0.000 0.985 336 I CB 2.256 40.228 38.000 -0.047 0.000 1.250 336 I HN 0.694 nan 8.210 nan 0.000 0.446 337 S N 2.592 118.249 115.700 -0.072 0.000 2.578 337 S HA 0.593 6.520 4.470 2.427 0.000 0.283 337 S C -1.821 172.699 174.600 -0.133 0.000 1.195 337 S CA -1.473 56.663 58.200 -0.107 0.000 1.050 337 S CB 1.309 64.467 63.200 -0.069 0.000 1.012 337 S HN 0.687 nan 8.310 nan 0.000 0.511 338 P HA 0.203 nan 4.420 nan 0.000 0.245 338 P C 0.102 177.318 177.300 -0.140 0.000 1.206 338 P CA 0.130 63.051 63.100 -0.298 0.000 0.781 338 P CB -0.130 31.153 31.700 -0.694 0.000 0.994 339 A N 0.463 123.260 122.820 -0.039 0.000 2.363 339 A HA 0.316 6.092 4.320 2.427 0.000 0.270 339 A C 1.849 179.511 177.584 0.130 0.000 1.121 339 A CA 0.055 52.202 52.037 0.183 0.000 0.800 339 A CB 0.309 19.448 19.000 0.231 0.000 1.052 339 A HN 0.084 nan 8.150 nan 0.000 0.493 340 S N 1.912 117.710 115.700 0.163 0.000 2.380 340 S HA -0.213 5.713 4.470 2.427 0.000 0.229 340 S C 1.875 176.518 174.600 0.070 0.000 1.043 340 S CA 2.038 60.305 58.200 0.110 0.000 1.038 340 S CB -0.663 62.603 63.200 0.110 0.000 0.872 340 S HN 1.011 nan 8.310 nan 0.000 0.456 341 L N 2.165 123.425 121.223 0.063 0.000 2.081 341 L HA -0.095 5.701 4.340 2.427 0.000 0.212 341 L C 1.333 178.223 176.870 0.034 0.000 1.080 341 L CA 2.267 57.130 54.840 0.039 0.000 0.754 341 L CB -0.891 41.189 42.059 0.034 0.000 0.893 341 L HN 0.406 nan 8.230 nan 0.000 0.433 342 N N -0.906 117.816 118.700 0.038 0.000 2.370 342 N HA 0.001 6.198 4.740 2.427 0.000 0.198 342 N C 1.366 176.894 175.510 0.029 0.000 1.156 342 N CA 0.269 53.334 53.050 0.025 0.000 0.839 342 N CB 0.062 38.556 38.487 0.013 0.000 0.989 342 N HN 0.252 nan 8.380 nan 0.000 0.468 343 L N 1.282 122.529 121.223 0.040 0.000 1.997 343 L HA -0.297 5.499 4.340 2.427 0.000 0.227 343 L C 1.943 178.841 176.870 0.047 0.000 1.087 343 L CA 1.986 56.854 54.840 0.048 0.000 0.797 343 L CB -0.342 41.748 42.059 0.052 0.000 0.902 343 L HN 0.166 nan 8.230 nan 0.000 0.441 344 E N -0.320 119.905 120.200 0.042 0.000 2.077 344 E HA -0.187 5.620 4.350 2.427 0.000 0.193 344 E C 2.187 178.814 176.600 0.044 0.000 0.989 344 E CA 1.282 57.709 56.400 0.045 0.000 0.800 344 E CB -0.345 29.378 29.700 0.039 0.000 0.746 344 E HN 0.618 nan 8.360 nan 0.000 0.452 345 E N 0.138 120.356 120.200 0.030 0.000 2.106 345 E HA -0.075 5.732 4.350 2.427 0.000 0.192 345 E C 2.102 178.717 176.600 0.025 0.000 0.984 345 E CA 0.862 57.274 56.400 0.021 0.000 0.806 345 E CB -0.328 29.371 29.700 -0.002 0.000 0.750 345 E HN 0.214 nan 8.360 nan 0.000 0.458 346 T N 1.947 116.515 114.554 0.023 0.000 2.708 346 T HA -0.083 5.723 4.350 2.427 0.000 0.266 346 T C 2.131 176.847 174.700 0.026 0.000 1.037 346 T CA 0.781 62.892 62.100 0.018 0.000 1.146 346 T CB -0.205 68.673 68.868 0.018 0.000 0.865 346 T HN 0.088 nan 8.240 nan 0.000 0.435 347 L N 0.779 122.033 121.223 0.052 0.000 2.046 347 L HA -0.116 5.681 4.340 2.427 0.000 0.208 347 L C 2.880 179.789 176.870 0.064 0.000 1.077 347 L CA 1.025 55.907 54.840 0.069 0.000 0.747 347 L CB -0.667 41.459 42.059 0.112 0.000 0.896 347 L HN 0.232 nan 8.230 nan 0.000 0.432 348 S N -0.735 115.015 115.700 0.083 0.000 2.359 348 S HA -0.196 5.731 4.470 2.427 0.000 0.224 348 S C 2.013 176.712 174.600 0.166 0.000 1.035 348 S CA 1.938 60.212 58.200 0.122 0.000 1.018 348 S CB -0.372 62.894 63.200 0.111 0.000 0.876 348 S HN 0.449 nan 8.310 nan 0.000 0.448 349 T N 2.906 117.542 114.554 0.136 0.000 2.708 349 T HA 0.022 5.828 4.350 2.427 0.000 0.266 349 T C 1.791 176.573 174.700 0.138 0.000 1.037 349 T CA 1.049 63.270 62.100 0.202 0.000 1.146 349 T CB -0.482 68.460 68.868 0.124 0.000 0.865 349 T HN 0.238 nan 8.240 nan 0.000 0.435 350 L N 0.801 122.022 121.223 -0.005 0.000 2.046 350 L HA -0.107 5.689 4.340 2.427 0.000 0.208 350 L C 2.929 179.739 176.870 -0.100 0.000 1.077 350 L CA 1.213 55.968 54.840 -0.142 0.000 0.747 350 L CB -0.549 41.189 42.059 -0.535 0.000 0.896 350 L HN 0.202 nan 8.230 nan 0.000 0.432 351 E N -0.524 119.644 120.200 -0.054 0.000 2.077 351 E HA -0.253 5.554 4.350 2.427 0.000 0.193 351 E C 2.037 178.736 176.600 0.165 0.000 0.989 351 E CA 1.382 57.839 56.400 0.095 0.000 0.800 351 E CB -0.407 29.377 29.700 0.140 0.000 0.746 351 E HN 0.475 nan 8.360 nan 0.000 0.452 352 Y N 1.377 121.696 120.300 0.032 0.000 2.181 352 Y HA -0.199 5.806 4.550 2.424 0.000 0.288 352 Y C 2.271 178.130 175.900 -0.069 0.000 1.146 352 Y CA 1.695 59.771 58.100 -0.039 0.000 1.164 352 Y CB -0.315 38.079 38.460 -0.110 0.000 0.982 352 Y HN 0.008 nan 8.280 nan 0.000 0.515 353 A N -0.920 122.058 122.820 0.263 0.000 1.930 353 A HA -0.164 5.613 4.320 2.427 0.000 0.215 353 A C 2.276 180.014 177.584 0.258 0.000 1.176 353 A CA 1.407 53.574 52.037 0.217 0.000 0.632 353 A CB -1.225 17.883 19.000 0.180 0.000 0.819 353 A HN 0.693 nan 8.150 nan 0.000 0.445 354 H N 1.027 120.250 119.070 0.255 0.000 2.319 354 H HA -0.163 5.850 4.556 2.428 0.000 0.299 354 H C 2.335 177.674 175.328 0.019 0.000 1.092 354 H CA 1.987 58.111 56.048 0.126 0.000 1.302 354 H CB -0.059 29.691 29.762 -0.020 0.000 1.373 354 H HN 0.628 nan 8.280 nan 0.000 0.497 355 R N 0.590 121.132 120.500 0.070 0.000 2.152 355 R HA -0.012 5.784 4.340 2.427 0.000 0.232 355 R C 2.189 178.433 176.300 -0.093 0.000 1.117 355 R CA 1.123 57.209 56.100 -0.023 0.000 0.981 355 R CB -0.510 29.768 30.300 -0.036 0.000 0.870 355 R HN 0.202 nan 8.270 nan 0.000 0.451 356 A N 1.676 124.442 122.820 -0.090 0.000 2.121 356 A HA -0.058 5.719 4.320 2.427 0.000 0.218 356 A C 1.737 179.276 177.584 -0.074 0.000 1.154 356 A CA 0.991 52.980 52.037 -0.081 0.000 0.679 356 A CB -0.240 18.730 19.000 -0.050 0.000 0.795 356 A HN 0.395 nan 8.150 nan 0.000 0.458 357 K N -0.165 120.164 120.400 -0.118 0.000 2.209 357 K HA -0.121 5.656 4.320 2.427 0.000 0.204 357 K C 1.174 177.709 176.600 -0.109 0.000 1.048 357 K CA 1.533 57.740 56.287 -0.133 0.000 0.940 357 K CB -0.239 32.109 32.500 -0.253 0.000 0.729 357 K HN 0.613 nan 8.250 nan 0.000 0.451 358 N N 0.442 119.080 118.700 -0.104 0.000 2.494 358 N HA 0.038 6.234 4.740 2.427 0.000 0.182 358 N C -0.009 175.473 175.510 -0.048 0.000 1.076 358 N CA 0.108 53.114 53.050 -0.072 0.000 0.908 358 N CB 0.155 38.604 38.487 -0.064 0.000 0.967 358 N HN 0.064 nan 8.380 nan 0.000 0.449 359 I N 1.747 122.291 120.570 -0.042 0.000 2.496 359 I HA 0.018 5.644 4.170 2.427 0.000 0.285 359 I C -0.274 175.836 176.117 -0.012 0.000 1.080 359 I CA -0.356 60.932 61.300 -0.020 0.000 1.404 359 I CB 0.618 38.615 38.000 -0.006 0.000 1.403 359 I HN -0.063 nan 8.210 nan 0.000 0.539 360 L N 7.055 128.276 121.223 -0.003 0.000 2.326 360 L HA 0.259 6.055 4.340 2.427 0.000 0.278 360 L C 0.945 177.823 176.870 0.013 0.000 1.092 360 L CA 0.221 55.061 54.840 -0.000 0.000 0.810 360 L CB 0.537 42.595 42.059 -0.000 0.000 1.153 360 L HN 0.558 nan 8.230 nan 0.000 0.439 361 N N 1.831 120.537 118.700 0.009 0.000 2.097 361 N HA 0.033 6.230 4.740 2.427 0.000 0.184 361 N C -0.384 175.138 175.510 0.022 0.000 1.082 361 N CA 0.664 53.725 53.050 0.019 0.000 0.909 361 N CB -0.029 38.463 38.487 0.008 0.000 1.051 361 N HN 0.462 nan 8.380 nan 0.000 0.449 362 K N -0.803 119.608 120.400 0.018 0.000 2.455 362 K HA -0.023 5.753 4.320 2.427 0.000 0.162 362 K C -2.881 173.737 176.600 0.030 0.000 1.265 362 K CA -0.172 56.128 56.287 0.021 0.000 0.517 362 K CB -0.520 31.993 32.500 0.022 0.000 2.678 362 K HN 0.316 nan 8.250 nan 0.000 0.607 363 P HA 0.000 nan 4.420 nan 0.000 0.216 363 P CA 0.000 63.144 63.100 0.074 0.000 0.800 363 P CB 0.000 31.748 31.700 0.080 0.000 0.726