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 2x7e_1_A 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 ETTIDGEELV KIGKLNLVDL DATA SEQUENCE AGSENXXXXX XXXXXXXXXX NINQSLLTLG RVITALVERT PHVPYRESKL DATA SEQUENCE TRILQDSLGG RTRTSIIATI SPASLNLEET LSTLEYAHRA KNILNKPE 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 0.000 176.601 176.600 0.002 0.000 0.988 17 K CA 0.000 56.289 56.287 0.003 0.000 0.838 17 K CB 0.000 32.504 32.500 0.006 0.000 1.064 18 N N 2.787 121.484 118.700 -0.006 0.000 2.151 18 N HA -0.083 4.659 4.740 0.004 0.000 0.265 18 N C 0.547 176.058 175.510 0.002 0.000 1.254 18 N CA 0.271 53.315 53.050 -0.010 0.000 0.823 18 N CB 0.284 38.759 38.487 -0.020 0.000 1.061 18 N HN 0.509 nan 8.380 nan 0.000 0.472 19 I N -1.074 119.501 120.570 0.008 0.000 3.060 19 I HA 0.041 4.213 4.170 0.004 0.000 0.285 19 I C 0.391 176.525 176.117 0.030 0.000 1.190 19 I CA -0.518 60.798 61.300 0.027 0.000 1.363 19 I CB 0.621 38.646 38.000 0.041 0.000 1.396 19 I HN 0.492 nan 8.210 nan 0.000 0.607 20 Q N 3.442 123.271 119.800 0.048 0.000 2.257 20 Q HA 0.565 4.907 4.340 0.004 0.000 0.255 20 Q C -1.643 174.408 176.000 0.086 0.000 0.920 20 Q CA -0.786 55.051 55.803 0.058 0.000 0.927 20 Q CB 1.660 30.429 28.738 0.052 0.000 1.229 20 Q HN 0.701 nan 8.270 nan 0.000 0.433 21 V N 5.015 124.995 119.914 0.111 0.000 2.525 21 V HA 0.472 4.594 4.120 0.004 0.000 0.299 21 V C -0.320 175.862 176.094 0.147 0.000 1.034 21 V CA -0.732 61.652 62.300 0.140 0.000 0.863 21 V CB 1.471 33.418 31.823 0.207 0.000 0.999 21 V HN 0.674 nan 8.190 nan 0.000 0.423 22 V N 3.064 123.013 119.914 0.058 0.000 2.960 22 V HA 0.913 5.036 4.120 0.004 0.000 0.315 22 V C -0.807 175.191 176.094 -0.160 0.000 1.087 22 V CA -0.823 61.482 62.300 0.010 0.000 0.982 22 V CB 2.329 34.260 31.823 0.180 0.000 1.039 22 V HN 0.482 nan 8.190 nan 0.000 0.437 23 V N 3.014 122.795 119.914 -0.221 0.000 2.483 23 V HA 0.623 4.746 4.120 0.004 0.000 0.297 23 V C -0.108 175.988 176.094 0.003 0.000 1.027 23 V CA -0.535 61.612 62.300 -0.255 0.000 0.855 23 V CB 1.572 33.047 31.823 -0.581 0.000 0.995 23 V HN 1.080 nan 8.190 nan 0.000 0.424 24 R N 3.128 123.664 120.500 0.061 0.000 2.589 24 R HA 0.720 5.062 4.340 0.004 0.000 0.293 24 R C -1.170 175.148 176.300 0.030 0.000 0.963 24 R CA -0.330 55.845 56.100 0.125 0.000 0.905 24 R CB 1.688 32.066 30.300 0.130 0.000 1.144 24 R HN 0.758 nan 8.270 nan 0.000 0.459 25 C N 5.194 124.506 119.300 0.021 0.000 2.379 25 C HA 0.552 5.014 4.460 0.004 0.000 0.323 25 C C 0.214 175.160 174.990 -0.073 0.000 1.262 25 C CA -0.778 58.214 59.018 -0.043 0.000 1.581 25 C CB 0.619 28.324 27.740 -0.058 0.000 2.221 25 C HN 1.046 nan 8.230 nan 0.000 0.497 26 R N 6.461 126.890 120.500 -0.117 0.000 2.637 26 R HA 0.655 4.998 4.340 0.004 0.000 0.269 26 R C -2.540 173.629 176.300 -0.217 0.000 1.089 26 R CA -0.680 55.323 56.100 -0.161 0.000 1.177 26 R CB 0.129 30.323 30.300 -0.177 0.000 1.091 26 R HN 0.542 nan 8.270 nan 0.000 0.540 27 P HA 0.099 nan 4.420 nan 0.000 0.279 27 P C -0.767 176.435 177.300 -0.165 0.000 1.252 27 P CA -0.503 62.477 63.100 -0.200 0.000 0.811 27 P CB 0.481 32.119 31.700 -0.103 0.000 1.035 28 F N 1.328 121.249 119.950 -0.048 0.000 2.602 28 F HA -0.028 4.502 4.527 0.004 0.000 0.367 28 F C 1.734 177.502 175.800 -0.052 0.000 1.126 28 F CA 0.110 58.084 58.000 -0.043 0.000 1.321 28 F CB 0.076 39.058 39.000 -0.031 0.000 1.094 28 F HN 0.388 nan 8.300 nan 0.000 0.594 29 N N 2.471 121.273 118.700 0.171 0.000 2.447 29 N HA 0.101 4.843 4.740 0.004 0.000 0.271 29 N C 0.716 176.257 175.510 0.052 0.000 1.226 29 N CA -0.755 52.334 53.050 0.066 0.000 0.980 29 N CB 0.343 38.847 38.487 0.029 0.000 1.206 29 N HN 0.518 nan 8.380 nan 0.000 0.558 30 L N -0.463 120.773 121.223 0.022 0.000 2.013 30 L HA -0.189 4.153 4.340 0.004 0.000 0.212 30 L C 2.026 178.894 176.870 -0.004 0.000 1.073 30 L CA 2.420 57.264 54.840 0.008 0.000 0.753 30 L CB -1.670 40.392 42.059 0.005 0.000 0.890 30 L HN 0.802 nan 8.230 nan 0.000 0.432 31 A N -0.416 122.404 122.820 -0.000 0.000 1.958 31 A HA -0.279 4.044 4.320 0.004 0.000 0.221 31 A C 2.095 179.660 177.584 -0.031 0.000 1.178 31 A CA 2.116 54.147 52.037 -0.010 0.000 0.642 31 A CB -0.512 18.488 19.000 -0.000 0.000 0.816 31 A HN 0.623 nan 8.150 nan 0.000 0.453 32 E N -1.285 118.897 120.200 -0.030 0.000 2.112 32 E HA -0.100 4.252 4.350 0.004 0.000 0.190 32 E C 2.282 178.752 176.600 -0.216 0.000 0.979 32 E CA 0.748 57.083 56.400 -0.108 0.000 0.814 32 E CB -0.081 29.595 29.700 -0.040 0.000 0.762 32 E HN 0.592 nan 8.360 nan 0.000 0.460 33 R N 1.353 121.764 120.500 -0.150 0.000 2.088 33 R HA -0.143 4.199 4.340 0.004 0.000 0.232 33 R C 2.133 178.362 176.300 -0.118 0.000 1.136 33 R CA 1.689 57.701 56.100 -0.146 0.000 0.926 33 R CB 0.000 30.264 30.300 -0.061 0.000 0.837 33 R HN -0.083 nan 8.270 nan 0.000 0.429 34 K N -0.688 119.668 120.400 -0.074 0.000 2.228 34 K HA -0.166 4.156 4.320 0.004 0.000 0.205 34 K C 1.589 178.150 176.600 -0.064 0.000 1.045 34 K CA 1.406 57.659 56.287 -0.057 0.000 0.931 34 K CB -0.064 32.414 32.500 -0.036 0.000 0.727 34 K HN 0.297 nan 8.250 nan 0.000 0.458 35 A N 0.287 123.057 122.820 -0.083 0.000 2.251 35 A HA 0.061 4.384 4.320 0.004 0.000 0.209 35 A C 0.266 177.787 177.584 -0.106 0.000 1.187 35 A CA 0.187 52.176 52.037 -0.080 0.000 0.823 35 A CB 0.115 19.072 19.000 -0.072 0.000 0.846 35 A HN 0.156 nan 8.150 nan 0.000 0.486 36 S N -0.910 114.701 115.700 -0.149 0.000 3.527 36 S HA -0.118 4.355 4.470 0.004 0.000 0.409 36 S C 0.270 174.737 174.600 -0.222 0.000 0.900 36 S CA 0.296 58.388 58.200 -0.181 0.000 1.320 36 S CB -1.823 61.312 63.200 -0.108 0.000 0.915 36 S HN 1.511 nan 8.310 nan 0.000 0.575 37 A N 3.225 125.795 122.820 -0.416 0.000 2.328 37 A HA 0.557 4.880 4.320 0.004 0.000 0.284 37 A C 0.202 177.520 177.584 -0.442 0.000 1.160 37 A CA -0.381 51.382 52.037 -0.457 0.000 0.818 37 A CB 0.390 18.925 19.000 -0.773 0.000 1.087 37 A HN 0.659 nan 8.150 nan 0.000 0.504 38 H N 1.617 120.613 119.070 -0.124 0.000 2.580 38 H HA 0.183 4.741 4.556 0.004 0.000 0.322 38 H C 0.380 175.873 175.328 0.275 0.000 1.082 38 H CA 0.109 56.191 56.048 0.057 0.000 1.383 38 H CB 1.489 31.279 29.762 0.046 0.000 1.450 38 H HN 0.696 nan 8.280 nan 0.000 0.505 39 S N 2.275 118.271 115.700 0.493 0.000 2.560 39 S HA 0.012 4.484 4.470 0.004 0.000 0.284 39 S C 1.604 176.338 174.600 0.223 0.000 1.327 39 S CA -0.520 57.903 58.200 0.371 0.000 1.055 39 S CB -0.002 63.308 63.200 0.184 0.000 0.868 39 S HN 0.650 nan 8.310 nan 0.000 0.506 40 I N 2.268 122.929 120.570 0.152 0.000 3.956 40 I HA 0.417 4.589 4.170 0.004 0.000 0.333 40 I C -0.626 175.536 176.117 0.074 0.000 1.302 40 I CA -0.263 61.100 61.300 0.105 0.000 1.122 40 I CB 0.452 38.508 38.000 0.092 0.000 1.013 40 I HN 0.188 nan 8.210 nan 0.000 0.405 41 V N 1.926 121.870 119.914 0.051 0.000 2.409 41 V HA 0.400 4.522 4.120 0.004 0.000 0.291 41 V C -0.511 175.605 176.094 0.036 0.000 1.020 41 V CA -0.363 61.959 62.300 0.037 0.000 0.848 41 V CB 1.492 33.316 31.823 0.000 0.000 0.990 41 V HN 0.241 nan 8.190 nan 0.000 0.430 42 E N 2.846 123.077 120.200 0.052 0.000 2.158 42 E HA 0.515 4.868 4.350 0.004 0.000 0.271 42 E C -1.225 175.406 176.600 0.051 0.000 0.911 42 E CA -0.365 56.063 56.400 0.047 0.000 0.767 42 E CB 1.659 31.389 29.700 0.050 0.000 1.120 42 E HN 0.703 nan 8.360 nan 0.000 0.405 43 C N 2.515 121.838 119.300 0.039 0.000 2.355 43 C HA 0.428 4.891 4.460 0.004 0.000 0.332 43 C C -0.421 174.586 174.990 0.028 0.000 1.255 43 C CA -0.648 58.393 59.018 0.038 0.000 1.792 43 C CB 0.637 28.393 27.740 0.028 0.000 2.300 43 C HN 0.678 nan 8.230 nan 0.000 0.515 44 D N 3.361 123.776 120.400 0.025 0.000 2.375 44 D HA 0.287 4.929 4.640 0.004 0.000 0.259 44 D C -1.406 174.891 176.300 -0.005 0.000 1.235 44 D CA -1.720 52.289 54.000 0.014 0.000 0.924 44 D CB 1.425 42.238 40.800 0.020 0.000 1.143 44 D HN 0.218 nan 8.370 nan 0.000 0.529 45 P HA -0.127 nan 4.420 nan 0.000 0.218 45 P C 1.532 178.807 177.300 -0.041 0.000 1.149 45 P CA 0.376 63.438 63.100 -0.063 0.000 0.817 45 P CB 0.683 32.344 31.700 -0.066 0.000 0.785 46 V N 0.958 120.861 119.914 -0.018 0.000 2.307 46 V HA -0.172 3.950 4.120 0.004 0.000 0.245 46 V C 2.841 178.930 176.094 -0.009 0.000 1.045 46 V CA 1.808 64.101 62.300 -0.011 0.000 1.024 46 V CB -1.003 30.818 31.823 -0.003 0.000 0.651 46 V HN 0.072 nan 8.190 nan 0.000 0.449 47 R N -0.264 120.235 120.500 -0.003 0.000 2.148 47 R HA -0.008 4.334 4.340 0.004 0.000 0.223 47 R C 0.762 177.065 176.300 0.006 0.000 1.088 47 R CA 0.397 56.498 56.100 0.002 0.000 0.985 47 R CB -0.078 30.226 30.300 0.006 0.000 0.880 47 R HN 0.477 nan 8.270 nan 0.000 0.451 48 K N 0.716 121.118 120.400 0.004 0.000 3.167 48 K HA -0.171 4.152 4.320 0.004 0.000 0.272 48 K C -0.987 175.661 176.600 0.080 0.000 1.137 48 K CA 0.811 57.109 56.287 0.018 0.000 0.800 48 K CB -1.220 31.290 32.500 0.017 0.000 1.253 48 K HN 0.367 nan 8.250 nan 0.000 0.497 49 E N 0.273 120.519 120.200 0.077 0.000 2.207 49 E HA 0.476 4.828 4.350 0.004 0.000 0.270 49 E C -0.425 176.268 176.600 0.156 0.000 0.927 49 E CA -1.072 55.400 56.400 0.119 0.000 0.799 49 E CB 2.331 32.068 29.700 0.062 0.000 1.172 49 E HN -0.044 nan 8.360 nan 0.000 0.404 50 V N 1.473 121.539 119.914 0.254 0.000 2.483 50 V HA 0.418 4.540 4.120 0.004 0.000 0.295 50 V C -0.234 175.997 176.094 0.230 0.000 1.035 50 V CA -0.537 61.905 62.300 0.237 0.000 0.896 50 V CB 1.688 33.691 31.823 0.299 0.000 0.986 50 V HN 0.545 nan 8.190 nan 0.000 0.447 51 S N 2.960 118.753 115.700 0.155 0.000 2.594 51 S HA 0.760 5.233 4.470 0.004 0.000 0.296 51 S C -1.028 173.640 174.600 0.114 0.000 1.124 51 S CA -0.425 57.847 58.200 0.121 0.000 1.011 51 S CB 1.512 64.753 63.200 0.068 0.000 1.016 51 S HN 0.495 nan 8.310 nan 0.000 0.485 52 V N 5.424 125.413 119.914 0.125 0.000 2.487 52 V HA 0.540 4.663 4.120 0.004 0.000 0.298 52 V C 0.210 176.352 176.094 0.080 0.000 1.028 52 V CA -0.935 61.432 62.300 0.110 0.000 0.860 52 V CB 1.609 33.519 31.823 0.146 0.000 0.991 52 V HN 0.830 nan 8.190 nan 0.000 0.427 53 R N 2.419 122.958 120.500 0.066 0.000 2.248 53 R HA 0.268 4.610 4.340 0.004 0.000 0.328 53 R C 0.930 177.260 176.300 0.048 0.000 1.067 53 R CA 0.457 56.586 56.100 0.049 0.000 0.924 53 R CB 1.008 31.335 30.300 0.045 0.000 1.013 53 R HN 0.938 nan 8.270 nan 0.000 0.454 54 T N 0.314 114.891 114.554 0.040 0.000 3.105 54 T HA 0.339 4.691 4.350 0.004 0.000 0.253 54 T C 0.471 175.186 174.700 0.025 0.000 1.047 54 T CA 0.094 62.217 62.100 0.038 0.000 0.944 54 T CB 0.607 69.498 68.868 0.040 0.000 1.016 54 T HN 0.651 nan 8.240 nan 0.000 0.544 55 G N -1.124 107.688 108.800 0.019 0.000 2.376 55 G HA2 0.539 4.502 3.960 0.004 0.000 0.302 55 G HA3 0.539 4.502 3.960 0.004 0.000 0.302 55 G C -0.255 174.647 174.900 0.004 0.000 1.586 55 G CA -0.041 45.065 45.100 0.010 0.000 0.907 55 G HN 1.419 nan 8.290 nan 0.000 0.655 56 G N -1.266 107.532 108.800 -0.003 0.000 3.067 56 G HA2 0.365 4.327 3.960 0.004 0.000 0.686 56 G HA3 0.365 4.327 3.960 0.004 0.000 0.686 56 G C -0.898 173.992 174.900 -0.018 0.000 1.119 56 G CA -0.267 44.828 45.100 -0.008 0.000 0.790 56 G HN 1.511 nan 8.290 nan 0.000 0.605 57 L N 2.389 123.598 121.223 -0.024 0.000 2.297 57 L HA 0.687 5.029 4.340 0.004 0.000 0.277 57 L C 1.382 178.227 176.870 -0.043 0.000 1.040 57 L CA 1.201 56.017 54.840 -0.040 0.000 0.867 57 L CB 0.266 42.303 42.059 -0.038 0.000 1.244 57 L HN 2.392 nan 8.230 nan 0.000 0.433 58 A N 2.642 125.429 122.820 -0.055 0.000 1.293 58 A HA -0.346 3.977 4.320 0.004 0.000 0.322 58 A C 1.489 179.063 177.584 -0.015 0.000 1.764 58 A CA 1.491 53.504 52.037 -0.041 0.000 1.092 58 A CB -1.726 17.250 19.000 -0.040 0.000 1.471 58 A HN 0.771 nan 8.150 nan 0.000 0.722 59 D N 0.777 121.170 120.400 -0.012 0.000 2.349 59 D HA 0.252 4.895 4.640 0.004 0.000 0.214 59 D C 0.443 176.741 176.300 -0.003 0.000 1.063 59 D CA 1.259 55.257 54.000 -0.004 0.000 0.847 59 D CB 0.036 40.834 40.800 -0.003 0.000 0.933 59 D HN 1.099 nan 8.370 nan 0.000 0.513 60 K N -0.441 119.955 120.400 -0.005 0.000 2.572 60 K HA 0.458 4.780 4.320 0.004 0.000 0.263 60 K C -1.637 174.960 176.600 -0.005 0.000 0.932 60 K CA -0.683 55.602 56.287 -0.004 0.000 0.838 60 K CB 1.853 34.350 32.500 -0.004 0.000 1.366 60 K HN 0.001 nan 8.250 nan 0.000 0.425 61 S N 0.499 116.197 115.700 -0.003 0.000 2.552 61 S HA 0.579 5.051 4.470 0.004 0.000 0.272 61 S C -1.087 173.513 174.600 -0.001 0.000 1.150 61 S CA -0.534 57.666 58.200 -0.000 0.000 0.849 61 S CB 1.383 64.585 63.200 0.003 0.000 1.113 61 S HN 0.935 nan 8.310 nan 0.000 0.458 62 S N 1.498 117.199 115.700 0.001 0.000 2.638 62 S HA 0.921 5.394 4.470 0.004 0.000 0.298 62 S C -0.477 174.125 174.600 0.004 0.000 1.111 62 S CA -1.099 57.100 58.200 -0.002 0.000 1.027 62 S CB 1.087 64.284 63.200 -0.005 0.000 1.064 62 S HN 1.033 nan 8.310 nan 0.000 0.525 63 R N 0.297 120.795 120.500 -0.005 0.000 2.799 63 R HA 0.623 4.966 4.340 0.004 0.000 0.270 63 R C -1.457 174.830 176.300 -0.022 0.000 1.010 63 R CA -1.208 54.895 56.100 0.004 0.000 0.916 63 R CB 1.203 31.509 30.300 0.010 0.000 1.228 63 R HN 0.455 nan 8.270 nan 0.000 0.469 64 K N 1.259 121.658 120.400 -0.002 0.000 2.270 64 K HA 0.459 4.781 4.320 0.004 0.000 0.255 64 K C -0.886 175.649 176.600 -0.109 0.000 0.936 64 K CA -0.641 55.591 56.287 -0.092 0.000 0.809 64 K CB 2.554 35.047 32.500 -0.012 0.000 1.131 64 K HN 0.581 nan 8.250 nan 0.000 0.427 65 T N 2.256 116.599 114.554 -0.353 0.000 2.861 65 T HA 0.581 4.934 4.350 0.004 0.000 0.287 65 T C -1.237 173.144 174.700 -0.532 0.000 1.003 65 T CA -0.580 61.379 62.100 -0.236 0.000 0.977 65 T CB 0.568 69.358 68.868 -0.130 0.000 0.996 65 T HN 0.296 nan 8.240 nan 0.000 0.448 66 Y N 0.716 120.971 120.300 -0.076 0.000 2.492 66 Y HA 0.571 5.123 4.550 0.004 0.000 0.346 66 Y C 0.575 176.371 175.900 -0.173 0.000 0.997 66 Y CA -1.169 56.791 58.100 -0.234 0.000 1.025 66 Y CB 1.903 40.235 38.460 -0.213 0.000 1.263 66 Y HN 0.658 nan 8.280 nan 0.000 0.454 67 T N 0.031 114.516 114.554 -0.115 0.000 2.859 67 T HA 0.805 5.158 4.350 0.004 0.000 0.281 67 T C -0.925 173.624 174.700 -0.251 0.000 1.005 67 T CA -0.322 61.741 62.100 -0.062 0.000 1.025 67 T CB 0.529 69.385 68.868 -0.019 0.000 0.977 67 T HN 0.374 nan 8.240 nan 0.000 0.458 68 F N 0.399 120.410 119.950 0.102 0.000 2.740 68 F HA 0.443 4.972 4.527 0.004 0.000 0.357 68 F C 1.431 177.233 175.800 0.003 0.000 1.141 68 F CA -1.118 56.916 58.000 0.058 0.000 1.044 68 F CB 1.273 40.304 39.000 0.052 0.000 1.430 68 F HN 0.502 nan 8.300 nan 0.000 0.518 69 D N 0.198 120.724 120.400 0.210 0.000 2.144 69 D HA -0.013 4.630 4.640 0.004 0.000 0.200 69 D C 0.224 176.543 176.300 0.032 0.000 0.978 69 D CA 1.813 55.867 54.000 0.089 0.000 0.833 69 D CB 0.230 41.076 40.800 0.076 0.000 0.961 69 D HN 0.258 nan 8.370 nan 0.000 0.470 70 M N -0.742 118.859 119.600 0.002 0.000 2.622 70 M HA 0.395 4.877 4.480 0.004 0.000 0.276 70 M C -1.416 174.712 176.300 -0.288 0.000 1.265 70 M CA -0.760 54.419 55.300 -0.202 0.000 0.850 70 M CB 3.769 36.170 32.600 -0.331 0.000 1.720 70 M HN -0.442 nan 8.290 nan 0.000 0.465 71 V N 1.344 120.939 119.914 -0.531 0.000 2.777 71 V HA 0.585 4.707 4.120 0.004 0.000 0.306 71 V C -1.820 173.927 176.094 -0.578 0.000 1.112 71 V CA -0.611 61.463 62.300 -0.376 0.000 0.917 71 V CB 2.314 34.080 31.823 -0.094 0.000 1.018 71 V HN 0.651 nan 8.190 nan 0.000 0.426 72 F N 2.255 122.209 119.950 0.007 0.000 2.499 72 F HA 0.751 5.280 4.527 0.004 0.000 0.333 72 F C 0.878 176.675 175.800 -0.005 0.000 1.138 72 F CA -0.466 57.538 58.000 0.006 0.000 0.945 72 F CB 1.940 40.944 39.000 0.006 0.000 1.181 72 F HN 0.614 nan 8.300 nan 0.000 0.435 73 G N 0.820 109.708 108.800 0.146 0.000 2.588 73 G HA2 0.432 4.395 3.960 0.004 0.000 0.281 73 G HA3 0.432 4.395 3.960 0.004 0.000 0.281 73 G C 0.864 175.798 174.900 0.057 0.000 1.236 73 G CA -0.209 44.933 45.100 0.069 0.000 0.969 73 G HN 0.823 nan 8.290 nan 0.000 0.504 74 A N -0.654 122.164 122.820 -0.003 0.000 2.125 74 A HA 0.013 4.335 4.320 0.004 0.000 0.219 74 A C 2.352 179.928 177.584 -0.013 0.000 1.156 74 A CA 2.165 54.176 52.037 -0.044 0.000 0.671 74 A CB -0.443 18.484 19.000 -0.121 0.000 0.794 74 A HN 1.063 nan 8.150 nan 0.000 0.459 75 S N -1.316 114.397 115.700 0.020 0.000 2.575 75 S HA 0.088 4.560 4.470 0.004 0.000 0.215 75 S C 0.629 175.260 174.600 0.051 0.000 0.966 75 S CA 0.217 58.436 58.200 0.031 0.000 0.911 75 S CB -0.562 62.660 63.200 0.036 0.000 0.780 75 S HN 0.306 nan 8.310 nan 0.000 0.514 76 T N 3.433 118.031 114.554 0.073 0.000 2.928 76 T HA 0.288 4.640 4.350 0.004 0.000 0.305 76 T C 0.087 174.819 174.700 0.053 0.000 1.035 76 T CA 0.182 62.335 62.100 0.090 0.000 1.145 76 T CB 0.530 69.487 68.868 0.148 0.000 0.963 76 T HN 0.190 nan 8.240 nan 0.000 0.545 77 K N 1.834 122.256 120.400 0.037 0.000 2.132 77 K HA 0.300 4.623 4.320 0.004 0.000 0.241 77 K C 1.587 178.180 176.600 -0.011 0.000 1.000 77 K CA -0.652 55.653 56.287 0.030 0.000 0.911 77 K CB 0.565 33.075 32.500 0.017 0.000 1.093 77 K HN 0.359 nan 8.250 nan 0.000 0.460 78 Q N 0.439 120.228 119.800 -0.018 0.000 2.135 78 Q HA -0.165 4.177 4.340 0.004 0.000 0.204 78 Q C 1.801 177.770 176.000 -0.052 0.000 0.981 78 Q CA 1.305 57.064 55.803 -0.073 0.000 0.856 78 Q CB -0.291 28.358 28.738 -0.148 0.000 0.902 78 Q HN 0.562 nan 8.270 nan 0.000 0.425 79 I N 1.733 122.281 120.570 -0.038 0.000 2.394 79 I HA -0.225 3.947 4.170 0.004 0.000 0.251 79 I C 1.191 177.332 176.117 0.040 0.000 1.136 79 I CA 1.399 62.702 61.300 0.006 0.000 1.425 79 I CB -0.109 37.878 38.000 -0.022 0.000 1.079 79 I HN 0.016 nan 8.210 nan 0.000 0.425 80 D N -0.206 120.193 120.400 -0.001 0.000 2.149 80 D HA -0.103 4.540 4.640 0.004 0.000 0.201 80 D C 2.416 178.660 176.300 -0.094 0.000 0.972 80 D CA 1.204 55.208 54.000 0.007 0.000 0.835 80 D CB -0.325 40.503 40.800 0.047 0.000 0.966 80 D HN 0.286 nan 8.370 nan 0.000 0.476 81 V N 0.706 120.472 119.914 -0.246 0.000 2.307 81 V HA -0.262 3.860 4.120 0.004 0.000 0.245 81 V C 2.232 178.208 176.094 -0.197 0.000 1.045 81 V CA 1.320 63.346 62.300 -0.456 0.000 1.024 81 V CB -0.635 30.935 31.823 -0.422 0.000 0.651 81 V HN 0.143 nan 8.190 nan 0.000 0.449 82 Y N 1.054 121.261 120.300 -0.156 0.000 2.128 82 Y HA -0.266 4.286 4.550 0.004 0.000 0.284 82 Y C 2.768 178.638 175.900 -0.050 0.000 1.154 82 Y CA 1.988 60.032 58.100 -0.092 0.000 1.149 82 Y CB -0.116 38.296 38.460 -0.080 0.000 0.976 82 Y HN 0.084 nan 8.280 nan 0.000 0.505 83 R N -0.828 119.669 120.500 -0.005 0.000 2.075 83 R HA -0.124 4.219 4.340 0.004 0.000 0.232 83 R C 2.488 178.742 176.300 -0.076 0.000 1.126 83 R CA 1.555 57.639 56.100 -0.028 0.000 0.963 83 R CB -0.426 29.906 30.300 0.054 0.000 0.858 83 R HN 0.237 nan 8.270 nan 0.000 0.435 84 S N -0.055 115.637 115.700 -0.013 0.000 2.345 84 S HA -0.072 4.401 4.470 0.004 0.000 0.220 84 S C 2.008 176.617 174.600 0.014 0.000 1.031 84 S CA 1.211 59.451 58.200 0.066 0.000 0.996 84 S CB 0.065 63.433 63.200 0.281 0.000 0.882 84 S HN 0.071 nan 8.310 nan 0.000 0.445 85 V N 0.489 120.376 119.914 -0.046 0.000 2.521 85 V HA 0.080 4.203 4.120 0.004 0.000 0.239 85 V C 2.097 178.093 176.094 -0.163 0.000 1.053 85 V CA 0.796 63.069 62.300 -0.045 0.000 1.073 85 V CB -0.295 31.523 31.823 -0.007 0.000 0.746 85 V HN 0.294 nan 8.190 nan 0.000 0.476 86 V N -1.494 118.216 119.914 -0.341 0.000 2.599 86 V HA -0.156 3.967 4.120 0.004 0.000 0.245 86 V C 2.451 178.254 176.094 -0.485 0.000 1.046 86 V CA 1.391 63.441 62.300 -0.417 0.000 1.065 86 V CB -0.305 31.184 31.823 -0.556 0.000 0.703 86 V HN 0.633 nan 8.190 nan 0.000 0.464 87 C N 1.498 120.417 119.300 -0.635 0.000 2.393 87 C HA -0.096 4.367 4.460 0.004 0.000 0.276 87 C C 0.621 175.503 174.990 -0.181 0.000 1.215 87 C CA 2.067 60.856 59.018 -0.381 0.000 1.743 87 C CB -1.466 26.125 27.740 -0.248 0.000 2.044 87 C HN 0.467 nan 8.230 nan 0.000 0.464 88 P HA -0.024 nan 4.420 nan 0.000 0.223 88 P C 1.443 178.681 177.300 -0.104 0.000 1.151 88 P CA 1.466 64.505 63.100 -0.101 0.000 0.787 88 P CB -0.284 31.367 31.700 -0.081 0.000 0.788 89 I N -0.942 119.559 120.570 -0.114 0.000 2.406 89 I HA -0.168 4.005 4.170 0.004 0.000 0.249 89 I C 2.294 178.366 176.117 -0.075 0.000 1.122 89 I CA 0.739 61.984 61.300 -0.092 0.000 1.431 89 I CB -0.421 37.532 38.000 -0.078 0.000 1.087 89 I HN -0.103 nan 8.210 nan 0.000 0.424 90 L N 0.678 121.853 121.223 -0.080 0.000 2.109 90 L HA -0.175 4.167 4.340 0.004 0.000 0.207 90 L C 1.880 178.723 176.870 -0.045 0.000 1.086 90 L CA 1.912 56.725 54.840 -0.044 0.000 0.760 90 L CB -0.765 41.287 42.059 -0.012 0.000 0.910 90 L HN 0.146 nan 8.230 nan 0.000 0.437 91 D N -0.206 120.161 120.400 -0.056 0.000 2.123 91 D HA -0.261 4.382 4.640 0.004 0.000 0.196 91 D C 2.032 178.306 176.300 -0.043 0.000 0.992 91 D CA 1.604 55.575 54.000 -0.049 0.000 0.833 91 D CB 0.017 40.785 40.800 -0.052 0.000 0.954 91 D HN 0.560 nan 8.370 nan 0.000 0.455 92 E N 0.636 120.793 120.200 -0.071 0.000 2.106 92 E HA -0.119 4.234 4.350 0.004 0.000 0.192 92 E C 1.979 178.595 176.600 0.028 0.000 0.984 92 E CA 0.735 57.078 56.400 -0.095 0.000 0.806 92 E CB -0.059 29.511 29.700 -0.218 0.000 0.750 92 E HN 0.027 nan 8.360 nan 0.000 0.458 93 V N 1.003 120.924 119.914 0.013 0.000 2.295 93 V HA -0.256 3.867 4.120 0.004 0.000 0.246 93 V C 2.399 178.512 176.094 0.032 0.000 1.049 93 V CA 1.905 64.229 62.300 0.039 0.000 1.024 93 V CB -0.490 31.339 31.823 0.010 0.000 0.648 93 V HN 0.369 nan 8.190 nan 0.000 0.447 94 I N -0.568 120.000 120.570 -0.003 0.000 2.454 94 I HA -0.275 3.898 4.170 0.004 0.000 0.254 94 I C 2.228 178.352 176.117 0.012 0.000 1.156 94 I CA 1.619 62.904 61.300 -0.025 0.000 1.433 94 I CB -0.265 37.697 38.000 -0.063 0.000 1.082 94 I HN 0.311 nan 8.210 nan 0.000 0.432 95 M N -0.045 119.600 119.600 0.074 0.000 2.659 95 M HA 0.105 4.587 4.480 0.004 0.000 0.243 95 M C 1.310 177.678 176.300 0.115 0.000 1.111 95 M CA 0.802 56.178 55.300 0.127 0.000 1.070 95 M CB 0.176 32.911 32.600 0.224 0.000 1.525 95 M HN 0.436 nan 8.290 nan 0.000 0.517 96 G N -0.131 108.722 108.800 0.087 0.000 2.134 96 G HA2 -0.243 3.719 3.960 0.004 0.000 0.209 96 G HA3 -0.243 3.719 3.960 0.004 0.000 0.209 96 G C -0.305 174.574 174.900 -0.035 0.000 0.993 96 G CA -0.585 44.508 45.100 -0.013 0.000 0.669 96 G HN 0.440 nan 8.290 nan 0.000 0.519 97 Y N 0.366 120.649 120.300 -0.028 0.000 2.326 97 Y HA 0.549 5.101 4.550 0.004 0.000 0.324 97 Y C 0.894 176.782 175.900 -0.019 0.000 1.291 97 Y CA -0.771 57.317 58.100 -0.021 0.000 1.348 97 Y CB 0.731 39.181 38.460 -0.018 0.000 1.294 97 Y HN 0.066 nan 8.280 nan 0.000 0.525 98 N N 0.689 119.483 118.700 0.157 0.000 2.479 98 N HA 0.382 5.125 4.740 0.004 0.000 0.285 98 N C -1.376 174.181 175.510 0.079 0.000 1.075 98 N CA -0.215 52.887 53.050 0.086 0.000 0.967 98 N CB 1.090 39.606 38.487 0.049 0.000 1.137 98 N HN 0.480 nan 8.380 nan 0.000 0.472 99 C N 0.337 119.662 119.300 0.042 0.000 2.802 99 C HA 0.715 5.177 4.460 0.004 0.000 0.307 99 C C 0.024 175.009 174.990 -0.009 0.000 1.222 99 C CA -0.605 58.425 59.018 0.020 0.000 1.580 99 C CB 1.928 29.671 27.740 0.005 0.000 2.119 99 C HN 0.592 nan 8.230 nan 0.000 0.479 100 T N 2.041 116.582 114.554 -0.023 0.000 2.921 100 T HA 0.626 4.979 4.350 0.004 0.000 0.297 100 T C -0.952 173.695 174.700 -0.087 0.000 1.013 100 T CA -0.157 61.879 62.100 -0.107 0.000 0.990 100 T CB 0.908 69.675 68.868 -0.170 0.000 1.023 100 T HN 0.465 nan 8.240 nan 0.000 0.447 101 I N 3.055 123.546 120.570 -0.132 0.000 2.389 101 I HA 0.491 4.663 4.170 0.004 0.000 0.288 101 I C -0.917 175.126 176.117 -0.123 0.000 0.999 101 I CA -0.751 60.520 61.300 -0.048 0.000 1.129 101 I CB 1.249 39.248 38.000 -0.003 0.000 1.288 101 I HN 0.494 nan 8.210 nan 0.000 0.444 102 F N 4.189 124.186 119.950 0.079 0.000 2.399 102 F HA 0.669 5.198 4.527 0.003 0.000 0.334 102 F C 0.591 176.454 175.800 0.104 0.000 1.097 102 F CA -0.578 57.485 58.000 0.104 0.000 1.076 102 F CB 1.606 40.683 39.000 0.128 0.000 1.162 102 F HN 0.414 nan 8.300 nan 0.000 0.495 103 A N 3.661 126.662 122.820 0.303 0.000 2.271 103 A HA 0.558 4.880 4.320 0.004 0.000 0.317 103 A C -1.863 175.866 177.584 0.241 0.000 1.245 103 A CA -0.459 51.707 52.037 0.215 0.000 0.857 103 A CB 0.095 19.168 19.000 0.122 0.000 1.175 103 A HN 0.725 nan 8.150 nan 0.000 0.512 104 Y N 1.963 122.306 120.300 0.072 0.000 2.391 104 Y HA 0.624 5.177 4.550 0.004 0.000 0.341 104 Y C 0.288 176.156 175.900 -0.053 0.000 0.965 104 Y CA 0.522 58.622 58.100 0.001 0.000 1.067 104 Y CB 1.868 40.314 38.460 -0.022 0.000 1.199 104 Y HN 1.271 nan 8.280 nan 0.000 0.450 105 G N 4.251 112.664 108.800 -0.646 0.000 2.337 105 G HA2 0.059 4.021 3.960 0.004 0.000 0.298 105 G HA3 0.059 4.021 3.960 0.004 0.000 0.298 105 G C -1.923 172.743 174.900 -0.391 0.000 1.335 105 G CA -1.227 43.613 45.100 -0.434 0.000 0.875 105 G HN 0.701 nan 8.290 nan 0.000 0.579 106 Q N 0.110 119.761 119.800 -0.249 0.000 2.361 106 Q HA 0.347 4.689 4.340 0.004 0.000 0.276 106 Q C 0.487 176.403 176.000 -0.139 0.000 1.022 106 Q CA 0.260 55.955 55.803 -0.180 0.000 0.898 106 Q CB 0.244 28.914 28.738 -0.113 0.000 1.246 106 Q HN 0.568 nan 8.270 nan 0.000 0.410 107 T N 2.826 117.307 114.554 -0.123 0.000 2.867 107 T HA 0.107 4.459 4.350 0.004 0.000 0.290 107 T C 0.976 175.639 174.700 -0.062 0.000 1.025 107 T CA 1.163 63.212 62.100 -0.085 0.000 1.146 107 T CB 0.027 68.853 68.868 -0.070 0.000 1.024 107 T HN 0.959 nan 8.240 nan 0.000 0.519 108 G N 2.406 111.176 108.800 -0.049 0.000 2.194 108 G HA2 -0.312 3.650 3.960 0.004 0.000 0.236 108 G HA3 -0.312 3.650 3.960 0.004 0.000 0.236 108 G C 0.914 175.783 174.900 -0.052 0.000 0.987 108 G CA 0.706 45.781 45.100 -0.042 0.000 0.635 108 G HN 1.041 nan 8.290 nan 0.000 0.520 109 T N -2.005 112.515 114.554 -0.056 0.000 3.060 109 T HA 0.476 4.829 4.350 0.004 0.000 0.249 109 T C 1.958 176.629 174.700 -0.047 0.000 1.079 109 T CA 1.463 63.527 62.100 -0.061 0.000 1.013 109 T CB 0.645 69.473 68.868 -0.066 0.000 0.975 109 T HN 2.191 nan 8.240 nan 0.000 0.518 110 G N 1.468 110.258 108.800 -0.016 0.000 2.181 110 G HA2 -0.181 3.781 3.960 0.004 0.000 0.152 110 G HA3 -0.181 3.781 3.960 0.004 0.000 0.152 110 G C 0.562 175.519 174.900 0.096 0.000 1.026 110 G CA 0.133 45.267 45.100 0.057 0.000 0.699 110 G HN 0.473 nan 8.290 nan 0.000 0.497 111 K N -0.556 119.873 120.400 0.047 0.000 2.007 111 K HA -0.021 4.301 4.320 0.004 0.000 0.206 111 K C 2.560 179.195 176.600 0.058 0.000 1.047 111 K CA 1.808 58.121 56.287 0.044 0.000 0.937 111 K CB -0.189 32.314 32.500 0.005 0.000 0.718 111 K HN 0.301 nan 8.250 nan 0.000 0.438 112 T N 1.084 115.674 114.554 0.060 0.000 2.857 112 T HA -0.109 4.243 4.350 0.004 0.000 0.266 112 T C 1.476 176.220 174.700 0.074 0.000 1.048 112 T CA 0.868 62.999 62.100 0.053 0.000 1.139 112 T CB -0.307 68.590 68.868 0.048 0.000 0.874 112 T HN 0.152 nan 8.240 nan 0.000 0.455 113 F N 2.203 122.141 119.950 -0.021 0.000 2.126 113 F HA -0.193 4.337 4.527 0.004 0.000 0.299 113 F C 2.405 178.188 175.800 -0.029 0.000 1.096 113 F CA 1.419 59.405 58.000 -0.022 0.000 1.255 113 F CB -0.673 38.312 39.000 -0.024 0.000 0.997 113 F HN 0.067 nan 8.300 nan 0.000 0.479 114 T N 0.604 115.199 114.554 0.068 0.000 2.777 114 T HA -0.142 4.211 4.350 0.004 0.000 0.266 114 T C 1.981 176.631 174.700 -0.085 0.000 1.040 114 T CA 1.537 63.619 62.100 -0.030 0.000 1.141 114 T CB -0.116 68.773 68.868 0.035 0.000 0.868 114 T HN 0.138 nan 8.240 nan 0.000 0.444 115 M N 0.466 120.037 119.600 -0.048 0.000 2.288 115 M HA 0.149 4.631 4.480 0.004 0.000 0.266 115 M C 1.837 178.072 176.300 -0.109 0.000 1.072 115 M CA 1.383 56.649 55.300 -0.056 0.000 1.132 115 M CB -0.623 31.966 32.600 -0.018 0.000 1.386 115 M HN 0.292 nan 8.290 nan 0.000 0.432 116 E N -0.859 119.267 120.200 -0.123 0.000 2.378 116 E HA 0.357 4.709 4.350 0.004 0.000 0.200 116 E C 0.762 177.248 176.600 -0.190 0.000 0.882 116 E CA 0.460 56.774 56.400 -0.143 0.000 1.061 116 E CB 0.727 30.371 29.700 -0.093 0.000 1.049 116 E HN 0.438 nan 8.360 nan 0.000 0.494 117 G N 0.873 109.509 108.800 -0.274 0.000 2.660 117 G HA2 -0.218 3.744 3.960 0.004 0.000 0.215 117 G HA3 -0.218 3.744 3.960 0.004 0.000 0.215 117 G C -0.637 174.134 174.900 -0.214 0.000 1.345 117 G CA -0.187 44.628 45.100 -0.476 0.000 0.877 117 G HN 0.181 nan 8.290 nan 0.000 0.549 118 E N -0.618 119.476 120.200 -0.177 0.000 2.423 118 E HA 0.623 4.976 4.350 0.004 0.000 0.269 118 E C -0.346 176.273 176.600 0.032 0.000 0.948 118 E CA -1.197 55.211 56.400 0.014 0.000 0.802 118 E CB 1.154 30.946 29.700 0.153 0.000 1.339 118 E HN 0.407 nan 8.360 nan 0.000 0.445 119 R N 0.642 121.190 120.500 0.080 0.000 2.297 119 R HA 0.363 4.705 4.340 0.004 0.000 0.308 119 R C -0.497 175.864 176.300 0.103 0.000 1.029 119 R CA -0.455 55.702 56.100 0.094 0.000 0.929 119 R CB 1.044 31.414 30.300 0.116 0.000 1.046 119 R HN 0.400 nan 8.270 nan 0.000 0.461 120 S N 4.607 120.380 115.700 0.121 0.000 2.558 120 S HA 0.099 4.571 4.470 0.004 0.000 0.288 120 S C -1.954 172.726 174.600 0.134 0.000 1.318 120 S CA -0.639 57.658 58.200 0.162 0.000 1.056 120 S CB 0.120 63.511 63.200 0.319 0.000 0.853 120 S HN 0.350 nan 8.310 nan 0.000 0.505 121 P HA 0.166 nan 4.420 nan 0.000 0.266 121 P C 0.305 177.635 177.300 0.051 0.000 1.195 121 P CA 0.200 63.343 63.100 0.072 0.000 0.768 121 P CB 0.155 31.890 31.700 0.059 0.000 0.838 122 N N 1.603 120.325 118.700 0.036 0.000 2.937 122 N HA -0.176 4.566 4.740 0.004 0.000 0.248 122 N C -0.312 175.195 175.510 -0.004 0.000 1.069 122 N CA 1.184 54.241 53.050 0.012 0.000 0.822 122 N CB -2.040 36.447 38.487 0.000 0.000 1.122 122 N HN 0.669 nan 8.380 nan 0.000 0.554 123 E N -0.951 119.257 120.200 0.014 0.000 2.586 123 E HA -0.328 4.025 4.350 0.004 0.000 0.259 123 E C 0.619 177.186 176.600 -0.056 0.000 1.107 123 E CA 0.941 57.342 56.400 0.001 0.000 0.754 123 E CB -1.056 28.643 29.700 -0.001 0.000 1.335 123 E HN 0.719 nan 8.360 nan 0.000 0.411 124 E N -0.660 119.483 120.200 -0.096 0.000 2.160 124 E HA -0.155 4.197 4.350 0.004 0.000 0.195 124 E C -0.039 176.272 176.600 -0.482 0.000 0.991 124 E CA 1.160 57.371 56.400 -0.316 0.000 0.810 124 E CB 0.248 29.707 29.700 -0.401 0.000 0.742 124 E HN 0.368 nan 8.360 nan 0.000 0.466 125 Y N -0.661 119.614 120.300 -0.043 0.000 2.524 125 Y HA 0.185 4.738 4.550 0.004 0.000 0.347 125 Y C 0.319 176.164 175.900 -0.091 0.000 1.005 125 Y CA -1.017 57.039 58.100 -0.073 0.000 1.025 125 Y CB 1.822 40.234 38.460 -0.080 0.000 1.275 125 Y HN -0.165 nan 8.280 nan 0.000 0.460 126 T N -1.335 113.236 114.554 0.029 0.000 2.813 126 T HA -0.019 4.334 4.350 0.004 0.000 0.297 126 T C 1.112 175.720 174.700 -0.153 0.000 1.036 126 T CA -0.553 61.499 62.100 -0.081 0.000 1.044 126 T CB 0.586 69.350 68.868 -0.173 0.000 0.993 126 T HN 0.925 nan 8.240 nan 0.000 0.535 127 W N 1.734 122.844 121.300 -0.317 0.000 2.402 127 W HA -0.071 4.591 4.660 0.004 0.000 0.286 127 W C 1.298 177.660 176.519 -0.262 0.000 1.221 127 W CA 1.271 58.399 57.345 -0.362 0.000 1.257 127 W CB -0.826 28.224 29.460 -0.683 0.000 1.120 127 W HN 0.940 nan 8.180 nan 0.000 0.551 128 E N 1.649 121.042 120.200 -1.345 0.000 2.427 128 E HA -0.164 4.188 4.350 0.004 0.000 0.196 128 E C 1.431 177.535 176.600 -0.827 0.000 1.028 128 E CA 1.282 56.775 56.400 -1.512 0.000 0.864 128 E CB -0.446 28.126 29.700 -1.879 0.000 0.813 128 E HN 0.639 nan 8.360 nan 0.000 0.514 129 E N 0.809 120.696 120.200 -0.523 0.000 2.630 129 E HA 0.074 4.427 4.350 0.004 0.000 0.218 129 E C -0.133 176.245 176.600 -0.370 0.000 0.977 129 E CA -0.473 55.713 56.400 -0.358 0.000 1.038 129 E CB 0.152 29.723 29.700 -0.216 0.000 1.051 129 E HN -0.058 nan 8.360 nan 0.000 0.487 130 D N 3.378 123.583 120.400 -0.324 0.000 2.434 130 D HA 0.014 4.656 4.640 0.004 0.000 0.252 130 D C -1.290 174.759 176.300 -0.418 0.000 1.185 130 D CA -1.575 52.186 54.000 -0.397 0.000 0.886 130 D CB 1.559 42.273 40.800 -0.143 0.000 1.148 130 D HN 0.072 nan 8.370 nan 0.000 0.483 131 P HA -0.008 nan 4.420 nan 0.000 0.237 131 P C 1.237 178.413 177.300 -0.205 0.000 1.178 131 P CA 0.411 63.310 63.100 -0.336 0.000 0.766 131 P CB 0.368 31.873 31.700 -0.326 0.000 0.876 132 L N -1.231 119.885 121.223 -0.179 0.000 2.592 132 L HA 0.236 4.578 4.340 0.004 0.000 0.227 132 L C 1.194 177.905 176.870 -0.265 0.000 1.127 132 L CA -0.482 54.271 54.840 -0.146 0.000 0.884 132 L CB -0.475 41.582 42.059 -0.003 0.000 1.065 132 L HN -0.146 nan 8.230 nan 0.000 0.457 133 A N 0.475 123.172 122.820 -0.205 0.000 2.531 133 A HA 0.438 4.760 4.320 0.004 0.000 0.236 133 A C 0.726 178.166 177.584 -0.240 0.000 1.062 133 A CA 0.664 52.593 52.037 -0.179 0.000 0.760 133 A CB 0.070 19.001 19.000 -0.116 0.000 0.995 133 A HN 0.293 nan 8.150 nan 0.000 0.501 134 G N -0.165 108.500 108.800 -0.226 0.000 2.971 134 G HA2 0.472 4.435 3.960 0.004 0.000 0.235 134 G HA3 0.472 4.435 3.960 0.004 0.000 0.235 134 G C 0.780 175.605 174.900 -0.125 0.000 1.351 134 G CA -0.369 44.596 45.100 -0.226 0.000 1.039 134 G HN 0.580 nan 8.290 nan 0.000 0.563 135 I N -0.262 120.260 120.570 -0.080 0.000 2.252 135 I HA -0.083 4.089 4.170 0.004 0.000 0.245 135 I C 2.573 178.672 176.117 -0.031 0.000 1.102 135 I CA 0.807 62.115 61.300 0.013 0.000 1.385 135 I CB -0.133 37.881 38.000 0.022 0.000 1.064 135 I HN 0.331 nan 8.210 nan 0.000 0.414 136 I N 1.096 121.581 120.570 -0.142 0.000 2.090 136 I HA -0.193 3.979 4.170 0.004 0.000 0.236 136 I C -0.282 175.736 176.117 -0.165 0.000 1.064 136 I CA 1.694 62.828 61.300 -0.276 0.000 1.324 136 I CB -1.560 36.097 38.000 -0.572 0.000 1.044 136 I HN 0.155 nan 8.210 nan 0.000 0.399 137 P HA -0.169 nan 4.420 nan 0.000 0.215 137 P C 1.475 178.864 177.300 0.148 0.000 1.153 137 P CA 1.651 64.801 63.100 0.083 0.000 0.853 137 P CB -0.219 31.579 31.700 0.163 0.000 0.788 138 R N -0.604 119.876 120.500 -0.033 0.000 2.091 138 R HA -0.072 4.270 4.340 0.004 0.000 0.238 138 R C 2.461 178.668 176.300 -0.155 0.000 1.136 138 R CA 2.029 57.986 56.100 -0.239 0.000 0.959 138 R CB -1.287 28.617 30.300 -0.660 0.000 0.856 138 R HN 0.221 nan 8.270 nan 0.000 0.437 139 T N 1.486 116.050 114.554 0.018 0.000 2.746 139 T HA -0.101 4.251 4.350 0.004 0.000 0.267 139 T C 1.862 176.630 174.700 0.113 0.000 1.039 139 T CA 1.070 63.259 62.100 0.147 0.000 1.142 139 T CB -0.095 68.865 68.868 0.154 0.000 0.866 139 T HN 0.138 nan 8.240 nan 0.000 0.444 140 L N -0.153 121.158 121.223 0.147 0.000 2.072 140 L HA -0.055 4.288 4.340 0.004 0.000 0.205 140 L C 2.682 179.746 176.870 0.323 0.000 1.079 140 L CA 1.164 56.127 54.840 0.205 0.000 0.752 140 L CB -0.598 41.614 42.059 0.256 0.000 0.906 140 L HN 0.411 nan 8.230 nan 0.000 0.436 141 H N 0.224 119.476 119.070 0.303 0.000 2.319 141 H HA -0.185 4.373 4.556 0.004 0.000 0.299 141 H C 2.081 177.515 175.328 0.176 0.000 1.092 141 H CA 1.624 57.853 56.048 0.301 0.000 1.302 141 H CB 0.309 30.141 29.762 0.116 0.000 1.373 141 H HN 0.352 nan 8.280 nan 0.000 0.497 142 Q N 0.297 120.145 119.800 0.080 0.000 2.224 142 Q HA -0.065 4.277 4.340 0.004 0.000 0.203 142 Q C 2.667 178.630 176.000 -0.061 0.000 0.970 142 Q CA 0.582 56.393 55.803 0.014 0.000 0.865 142 Q CB 0.113 28.902 28.738 0.086 0.000 0.922 142 Q HN 0.578 nan 8.270 nan 0.000 0.445 143 I N -0.130 120.366 120.570 -0.123 0.000 2.226 143 I HA -0.276 3.897 4.170 0.004 0.000 0.245 143 I C 1.584 177.428 176.117 -0.455 0.000 1.100 143 I CA 1.197 62.300 61.300 -0.328 0.000 1.374 143 I CB -0.192 37.541 38.000 -0.445 0.000 1.057 143 I HN 0.098 nan 8.210 nan 0.000 0.413 144 F N 0.512 120.399 119.950 -0.104 0.000 2.325 144 F HA -0.101 4.429 4.527 0.004 0.000 0.299 144 F C 2.504 178.248 175.800 -0.092 0.000 1.090 144 F CA 0.771 58.748 58.000 -0.039 0.000 1.392 144 F CB -0.409 38.621 39.000 0.049 0.000 1.053 144 F HN 0.002 nan 8.300 nan 0.000 0.521 145 E N 0.866 121.058 120.200 -0.014 0.000 2.016 145 E HA -0.140 4.212 4.350 0.004 0.000 0.190 145 E C 2.111 178.690 176.600 -0.036 0.000 0.985 145 E CA 0.959 57.339 56.400 -0.033 0.000 0.802 145 E CB -0.460 29.205 29.700 -0.058 0.000 0.762 145 E HN 0.363 nan 8.360 nan 0.000 0.448 146 K N 0.390 120.744 120.400 -0.076 0.000 2.218 146 K HA -0.100 4.222 4.320 0.004 0.000 0.205 146 K C 1.575 178.104 176.600 -0.120 0.000 1.046 146 K CA 0.844 57.077 56.287 -0.090 0.000 0.933 146 K CB -0.045 32.390 32.500 -0.109 0.000 0.728 146 K HN 0.123 nan 8.250 nan 0.000 0.454 147 L N 0.755 121.862 121.223 -0.193 0.000 3.110 147 L HA 0.100 4.442 4.340 0.004 0.000 0.266 147 L C 1.214 178.103 176.870 0.033 0.000 1.257 147 L CA -0.245 54.468 54.840 -0.211 0.000 1.038 147 L CB 0.352 41.991 42.059 -0.700 0.000 1.395 147 L HN 0.113 nan 8.230 nan 0.000 0.566 148 T N -0.778 113.824 114.554 0.081 0.000 2.684 148 T HA -0.158 4.194 4.350 0.004 0.000 0.267 148 T C 0.825 175.614 174.700 0.150 0.000 1.036 148 T CA 1.885 64.081 62.100 0.159 0.000 1.148 148 T CB -0.173 68.756 68.868 0.102 0.000 0.863 148 T HN 0.524 nan 8.240 nan 0.000 0.436 149 D N 0.086 120.543 120.400 0.096 0.000 2.783 149 D HA 0.039 4.681 4.640 0.004 0.000 0.306 149 D C 0.455 176.791 176.300 0.060 0.000 1.633 149 D CA -0.514 53.534 54.000 0.080 0.000 0.796 149 D CB -1.054 39.784 40.800 0.062 0.000 1.230 149 D HN 0.347 nan 8.370 nan 0.000 0.441 150 N N 1.112 119.846 118.700 0.056 0.000 2.398 150 N HA 0.152 4.894 4.740 0.004 0.000 0.188 150 N C 1.478 177.014 175.510 0.045 0.000 1.122 150 N CA 0.625 53.698 53.050 0.038 0.000 0.866 150 N CB 0.078 38.575 38.487 0.016 0.000 0.970 150 N HN 0.369 nan 8.380 nan 0.000 0.462 151 G N -1.086 107.753 108.800 0.065 0.000 2.131 151 G HA2 -0.213 3.750 3.960 0.004 0.000 0.223 151 G HA3 -0.213 3.750 3.960 0.004 0.000 0.223 151 G C -0.398 174.549 174.900 0.078 0.000 0.990 151 G CA 0.323 45.461 45.100 0.064 0.000 0.671 151 G HN 0.430 nan 8.290 nan 0.000 0.521 152 T N 2.092 116.711 114.554 0.109 0.000 2.821 152 T HA 0.462 4.814 4.350 0.004 0.000 0.307 152 T C 0.038 174.889 174.700 0.252 0.000 1.034 152 T CA -0.562 61.620 62.100 0.136 0.000 0.953 152 T CB 1.389 70.315 68.868 0.096 0.000 0.968 152 T HN 0.305 nan 8.240 nan 0.000 0.462 153 E N 3.396 123.710 120.200 0.190 0.000 2.414 153 E HA 0.313 4.666 4.350 0.004 0.000 0.263 153 E C -0.422 176.347 176.600 0.281 0.000 1.000 153 E CA 0.208 56.716 56.400 0.181 0.000 0.914 153 E CB 0.552 30.312 29.700 0.100 0.000 0.948 153 E HN 0.663 nan 8.360 nan 0.000 0.444 154 F N -1.188 118.814 119.950 0.086 0.000 2.654 154 F HA 0.545 5.074 4.527 0.004 0.000 0.308 154 F C -0.867 174.993 175.800 0.100 0.000 1.108 154 F CA -1.021 57.030 58.000 0.086 0.000 0.957 154 F CB 1.327 40.345 39.000 0.030 0.000 1.309 154 F HN 0.257 nan 8.300 nan 0.000 0.446 155 S N 1.195 116.993 115.700 0.163 0.000 2.570 155 S HA 0.872 5.345 4.470 0.004 0.000 0.286 155 S C -1.685 173.026 174.600 0.184 0.000 1.099 155 S CA -0.781 57.461 58.200 0.070 0.000 0.913 155 S CB 1.765 64.971 63.200 0.011 0.000 1.085 155 S HN 0.839 nan 8.310 nan 0.000 0.480 156 V N 2.171 122.177 119.914 0.153 0.000 2.378 156 V HA 0.523 4.645 4.120 0.004 0.000 0.288 156 V C -0.371 175.762 176.094 0.066 0.000 1.016 156 V CA -0.581 61.793 62.300 0.124 0.000 0.840 156 V CB 1.151 33.050 31.823 0.126 0.000 0.994 156 V HN 0.903 nan 8.190 nan 0.000 0.431 157 K N 3.309 123.734 120.400 0.040 0.000 2.207 157 K HA 0.819 5.141 4.320 0.004 0.000 0.255 157 K C -0.786 175.805 176.600 -0.014 0.000 0.941 157 K CA -0.686 55.601 56.287 -0.000 0.000 0.825 157 K CB 2.463 34.955 32.500 -0.014 0.000 1.119 157 K HN 0.619 nan 8.250 nan 0.000 0.430 158 V N -1.047 118.832 119.914 -0.058 0.000 2.769 158 V HA 0.806 4.928 4.120 0.004 0.000 0.312 158 V C -0.598 175.337 176.094 -0.265 0.000 1.061 158 V CA -0.666 61.525 62.300 -0.182 0.000 0.931 158 V CB 1.676 33.401 31.823 -0.164 0.000 1.010 158 V HN 0.854 nan 8.190 nan 0.000 0.433 159 S N 3.634 119.089 115.700 -0.409 0.000 2.595 159 S HA 0.876 5.348 4.470 0.004 0.000 0.281 159 S C -1.285 173.023 174.600 -0.487 0.000 1.117 159 S CA -0.782 57.218 58.200 -0.333 0.000 0.873 159 S CB 1.939 65.031 63.200 -0.180 0.000 1.108 159 S HN 1.525 nan 8.310 nan 0.000 0.477 160 L N 2.161 123.215 121.223 -0.281 0.000 2.415 160 L HA 0.690 5.032 4.340 0.004 0.000 0.268 160 L C -1.596 175.263 176.870 -0.019 0.000 0.984 160 L CA -0.736 54.006 54.840 -0.164 0.000 0.853 160 L CB 1.218 43.243 42.059 -0.057 0.000 1.215 160 L HN 0.861 nan 8.230 nan 0.000 0.419 161 L N 4.470 125.699 121.223 0.010 0.000 2.296 161 L HA 0.649 4.992 4.340 0.004 0.000 0.286 161 L C -0.626 176.322 176.870 0.130 0.000 1.023 161 L CA 0.251 55.129 54.840 0.063 0.000 0.812 161 L CB 1.331 43.407 42.059 0.028 0.000 1.223 161 L HN 0.649 nan 8.230 nan 0.000 0.421 162 E N 5.587 125.912 120.200 0.208 0.000 2.277 162 E HA 0.559 4.912 4.350 0.004 0.000 0.266 162 E C -1.252 175.557 176.600 0.347 0.000 0.901 162 E CA -0.779 55.787 56.400 0.277 0.000 0.782 162 E CB 2.769 32.671 29.700 0.337 0.000 1.228 162 E HN 0.508 nan 8.360 nan 0.000 0.424 163 I N 1.859 122.632 120.570 0.338 0.000 2.466 163 I HA 0.345 4.518 4.170 0.004 0.000 0.289 163 I C -1.350 175.016 176.117 0.415 0.000 1.026 163 I CA -0.969 60.542 61.300 0.352 0.000 1.078 163 I CB 1.374 39.528 38.000 0.255 0.000 1.249 163 I HN 0.500 nan 8.210 nan 0.000 0.429 164 Y N 6.760 127.273 120.300 0.355 0.000 2.332 164 Y HA 0.320 4.872 4.550 0.004 0.000 0.325 164 Y C 0.409 176.469 175.900 0.267 0.000 1.054 164 Y CA -0.649 57.604 58.100 0.254 0.000 1.119 164 Y CB 1.125 39.752 38.460 0.279 0.000 1.168 164 Y HN 0.704 nan 8.280 nan 0.000 0.439 165 N N 4.777 123.244 118.700 -0.389 0.000 2.740 165 N HA -0.208 4.534 4.740 0.004 0.000 0.248 165 N C -0.367 175.136 175.510 -0.012 0.000 1.062 165 N CA 1.562 54.466 53.050 -0.244 0.000 0.704 165 N CB -0.412 37.930 38.487 -0.241 0.000 0.968 165 N HN 0.973 nan 8.380 nan 0.000 0.547 166 E N -2.008 118.208 120.200 0.027 0.000 3.170 166 E HA -0.235 4.118 4.350 0.004 0.000 0.284 166 E C -0.384 176.229 176.600 0.021 0.000 0.967 166 E CA 1.381 57.799 56.400 0.030 0.000 0.919 166 E CB -1.247 28.456 29.700 0.005 0.000 1.469 166 E HN 0.749 nan 8.360 nan 0.000 0.444 167 E N -0.424 119.816 120.200 0.066 0.000 2.221 167 E HA 0.621 4.973 4.350 0.004 0.000 0.268 167 E C 0.051 176.536 176.600 -0.192 0.000 0.933 167 E CA -0.740 55.612 56.400 -0.079 0.000 0.809 167 E CB 1.366 31.023 29.700 -0.071 0.000 1.190 167 E HN -0.014 nan 8.360 nan 0.000 0.406 168 L N 2.499 123.464 121.223 -0.430 0.000 2.307 168 L HA 0.555 4.898 4.340 0.004 0.000 0.284 168 L C -0.946 175.541 176.870 -0.639 0.000 1.023 168 L CA -0.630 54.014 54.840 -0.326 0.000 0.810 168 L CB 0.548 42.510 42.059 -0.162 0.000 1.231 168 L HN 0.416 nan 8.230 nan 0.000 0.423 169 F N 0.306 120.312 119.950 0.093 0.000 2.565 169 F HA 0.346 4.876 4.527 0.005 0.000 0.313 169 F C -0.102 175.732 175.800 0.056 0.000 1.091 169 F CA -0.851 57.194 58.000 0.075 0.000 0.915 169 F CB 1.860 40.922 39.000 0.103 0.000 1.208 169 F HN 0.347 nan 8.300 nan 0.000 0.453 170 D N 2.826 123.334 120.400 0.180 0.000 2.329 170 D HA 0.243 4.886 4.640 0.004 0.000 0.232 170 D C 0.187 176.546 176.300 0.099 0.000 1.088 170 D CA -0.158 53.903 54.000 0.101 0.000 0.835 170 D CB 1.275 42.104 40.800 0.049 0.000 1.078 170 D HN 0.375 nan 8.370 nan 0.000 0.495 171 L N 3.864 125.138 121.223 0.085 0.000 2.592 171 L HA 0.147 4.490 4.340 0.004 0.000 0.227 171 L C 1.535 178.420 176.870 0.026 0.000 1.127 171 L CA 0.400 55.277 54.840 0.062 0.000 0.884 171 L CB -0.143 41.969 42.059 0.089 0.000 1.065 171 L HN 0.558 nan 8.230 nan 0.000 0.457 172 L N -1.052 120.176 121.223 0.008 0.000 2.638 172 L HA 0.142 4.485 4.340 0.004 0.000 0.232 172 L C 0.790 177.654 176.870 -0.010 0.000 1.099 172 L CA -0.128 54.706 54.840 -0.010 0.000 0.883 172 L CB 0.181 42.217 42.059 -0.038 0.000 1.136 172 L HN 0.158 nan 8.230 nan 0.000 0.492 173 N N 2.622 121.321 118.700 -0.002 0.000 2.416 173 N HA 0.026 4.769 4.740 0.004 0.000 0.271 173 N C -1.655 173.854 175.510 -0.001 0.000 1.245 173 N CA -1.415 51.635 53.050 -0.001 0.000 0.940 173 N CB 1.050 39.541 38.487 0.007 0.000 1.175 173 N HN -0.006 nan 8.380 nan 0.000 0.483 174 P HA 0.009 nan 4.420 nan 0.000 0.249 174 P C 0.779 178.076 177.300 -0.005 0.000 1.229 174 P CA 0.347 63.442 63.100 -0.008 0.000 0.788 174 P CB 0.554 32.248 31.700 -0.009 0.000 1.072 175 S N -0.212 115.487 115.700 -0.001 0.000 2.398 175 S HA 0.035 4.507 4.470 0.004 0.000 0.220 175 S C 1.202 175.803 174.600 0.003 0.000 1.046 175 S CA 0.493 58.693 58.200 0.001 0.000 0.953 175 S CB -0.784 62.417 63.200 0.002 0.000 0.856 175 S HN 0.293 nan 8.310 nan 0.000 0.506 176 S N 1.347 117.052 115.700 0.008 0.000 2.614 176 S HA 0.356 4.829 4.470 0.004 0.000 0.265 176 S C -0.452 174.155 174.600 0.011 0.000 1.303 176 S CA -0.172 58.035 58.200 0.013 0.000 1.000 176 S CB 0.696 63.909 63.200 0.023 0.000 0.935 176 S HN 0.657 nan 8.310 nan 0.000 0.551 177 D N -0.047 120.361 120.400 0.013 0.000 2.272 177 D HA 0.409 5.052 4.640 0.004 0.000 0.247 177 D C 1.314 177.627 176.300 0.022 0.000 0.990 177 D CA -0.929 53.073 54.000 0.003 0.000 0.931 177 D CB 1.046 41.839 40.800 -0.011 0.000 1.195 177 D HN 0.250 nan 8.370 nan 0.000 0.477 178 V N 1.202 121.112 119.914 -0.006 0.000 2.370 178 V HA -0.296 3.826 4.120 0.004 0.000 0.252 178 V C 2.333 178.493 176.094 0.110 0.000 1.068 178 V CA 2.012 64.316 62.300 0.006 0.000 1.061 178 V CB -1.162 30.574 31.823 -0.145 0.000 0.656 178 V HN 0.696 nan 8.190 nan 0.000 0.455 179 S N -0.908 114.826 115.700 0.057 0.000 2.413 179 S HA -0.177 4.295 4.470 0.004 0.000 0.237 179 S C 0.983 175.717 174.600 0.224 0.000 1.044 179 S CA 1.191 59.467 58.200 0.126 0.000 1.024 179 S CB -0.429 62.803 63.200 0.053 0.000 0.829 179 S HN 0.692 nan 8.310 nan 0.000 0.475 180 E N 2.158 122.452 120.200 0.157 0.000 2.223 180 E HA 0.123 4.475 4.350 0.004 0.000 0.282 180 E C -0.021 176.603 176.600 0.041 0.000 1.046 180 E CA -0.009 56.446 56.400 0.091 0.000 0.857 180 E CB 0.537 30.267 29.700 0.050 0.000 1.055 180 E HN 0.414 nan 8.360 nan 0.000 0.409 181 R N 2.159 122.624 120.500 -0.059 0.000 2.490 181 R HA 0.385 4.728 4.340 0.004 0.000 0.278 181 R C -0.024 176.180 176.300 -0.160 0.000 1.069 181 R CA -0.886 55.062 56.100 -0.253 0.000 1.080 181 R CB 0.476 30.629 30.300 -0.244 0.000 1.030 181 R HN 0.181 nan 8.270 nan 0.000 0.491 182 L N 1.525 122.629 121.223 -0.198 0.000 2.334 182 L HA 0.334 4.676 4.340 0.004 0.000 0.270 182 L C 0.059 176.847 176.870 -0.135 0.000 1.018 182 L CA -0.525 54.248 54.840 -0.112 0.000 0.811 182 L CB 1.547 43.552 42.059 -0.090 0.000 1.271 182 L HN 0.524 nan 8.230 nan 0.000 0.443 183 Q N 1.520 121.253 119.800 -0.111 0.000 2.309 183 Q HA 0.637 4.979 4.340 0.004 0.000 0.264 183 Q C -0.939 174.858 176.000 -0.339 0.000 1.008 183 Q CA -0.386 55.262 55.803 -0.259 0.000 0.853 183 Q CB 2.716 31.302 28.738 -0.253 0.000 1.314 183 Q HN 0.533 nan 8.270 nan 0.000 0.448 184 M N 2.487 121.786 119.600 -0.501 0.000 2.436 184 M HA 0.612 5.095 4.480 0.004 0.000 0.331 184 M C -1.832 174.104 176.300 -0.606 0.000 1.135 184 M CA -0.423 54.668 55.300 -0.347 0.000 0.987 184 M CB 0.962 33.447 32.600 -0.192 0.000 1.687 184 M HN 0.602 nan 8.290 nan 0.000 0.445 185 F N 0.977 120.920 119.950 -0.012 0.000 2.599 185 F HA 0.421 4.949 4.527 0.003 0.000 0.311 185 F C -0.259 175.536 175.800 -0.008 0.000 1.076 185 F CA -0.958 57.037 58.000 -0.008 0.000 0.937 185 F CB 1.322 40.316 39.000 -0.009 0.000 1.282 185 F HN 0.482 nan 8.300 nan 0.000 0.460 186 D N 0.934 121.443 120.400 0.182 0.000 2.449 186 D HA 0.008 4.650 4.640 0.004 0.000 0.236 186 D C -0.650 175.707 176.300 0.096 0.000 1.149 186 D CA 0.422 54.484 54.000 0.104 0.000 0.878 186 D CB 0.811 41.656 40.800 0.076 0.000 1.198 186 D HN 0.390 nan 8.370 nan 0.000 0.446 187 D N 1.210 121.642 120.400 0.054 0.000 2.317 187 D HA 0.194 4.836 4.640 0.004 0.000 0.234 187 D C -1.855 174.456 176.300 0.017 0.000 1.112 187 D CA -2.261 51.759 54.000 0.033 0.000 0.840 187 D CB 1.661 42.474 40.800 0.022 0.000 1.078 187 D HN -0.084 nan 8.370 nan 0.000 0.486 188 P HA -0.072 nan 4.420 nan 0.000 0.216 188 P C 1.238 178.538 177.300 -0.000 0.000 1.153 188 P CA 0.873 63.975 63.100 0.003 0.000 0.848 188 P CB 0.270 31.966 31.700 -0.007 0.000 0.787 189 R N -1.162 119.336 120.500 -0.004 0.000 2.139 189 R HA -0.052 4.290 4.340 0.004 0.000 0.243 189 R C 0.603 176.900 176.300 -0.004 0.000 1.145 189 R CA 0.876 56.974 56.100 -0.005 0.000 0.976 189 R CB -0.612 29.685 30.300 -0.006 0.000 0.866 189 R HN 0.263 nan 8.270 nan 0.000 0.449 190 N N 0.309 119.007 118.700 -0.002 0.000 2.448 190 N HA 0.053 4.795 4.740 0.004 0.000 0.279 190 N C 0.171 175.678 175.510 -0.007 0.000 1.025 190 N CA -0.117 52.929 53.050 -0.006 0.000 0.898 190 N CB 1.807 40.290 38.487 -0.007 0.000 1.303 190 N HN 0.060 nan 8.380 nan 0.000 0.495 191 K N 1.516 121.910 120.400 -0.010 0.000 2.009 191 K HA -0.158 4.165 4.320 0.004 0.000 0.210 191 K C 1.523 178.108 176.600 -0.024 0.000 1.049 191 K CA 1.342 57.622 56.287 -0.011 0.000 0.929 191 K CB -0.197 32.298 32.500 -0.009 0.000 0.714 191 K HN 0.340 nan 8.250 nan 0.000 0.440 192 R N 2.117 122.591 120.500 -0.043 0.000 2.555 192 R HA 0.291 4.633 4.340 0.004 0.000 0.272 192 R C 0.502 176.760 176.300 -0.069 0.000 1.089 192 R CA 0.401 56.452 56.100 -0.081 0.000 1.126 192 R CB -0.472 29.758 30.300 -0.116 0.000 1.250 192 R HN 0.462 nan 8.270 nan 0.000 0.551 193 G N -0.510 108.269 108.800 -0.035 0.000 2.498 193 G HA2 0.620 4.583 3.960 0.004 0.000 0.312 193 G HA3 0.620 4.583 3.960 0.004 0.000 0.312 193 G C -0.610 174.290 174.900 -0.000 0.000 1.230 193 G CA 0.132 45.220 45.100 -0.019 0.000 0.968 193 G HN 0.917 nan 8.290 nan 0.000 0.481 194 V N -1.241 118.679 119.914 0.009 0.000 2.876 194 V HA 0.768 4.891 4.120 0.004 0.000 0.312 194 V C -0.566 175.556 176.094 0.047 0.000 1.085 194 V CA -1.203 61.116 62.300 0.032 0.000 0.945 194 V CB 1.749 33.582 31.823 0.017 0.000 1.017 194 V HN 0.660 nan 8.190 nan 0.000 0.428 195 I N 4.132 124.758 120.570 0.093 0.000 2.377 195 I HA 0.460 4.633 4.170 0.004 0.000 0.293 195 I C -0.676 175.523 176.117 0.138 0.000 0.987 195 I CA -0.669 60.694 61.300 0.104 0.000 1.185 195 I CB 1.862 39.928 38.000 0.110 0.000 1.341 195 I HN 0.465 nan 8.210 nan 0.000 0.455 196 I N 6.524 127.144 120.570 0.084 0.000 2.307 196 I HA 0.209 4.381 4.170 0.004 0.000 0.287 196 I C 0.346 176.515 176.117 0.087 0.000 1.054 196 I CA -0.565 60.774 61.300 0.065 0.000 1.218 196 I CB 0.581 38.592 38.000 0.018 0.000 1.398 196 I HN 0.582 nan 8.210 nan 0.000 0.475 197 K N 4.511 125.007 120.400 0.161 0.000 2.447 197 K HA 0.278 4.600 4.320 0.004 0.000 0.281 197 K C 1.155 177.800 176.600 0.075 0.000 1.031 197 K CA 1.039 57.416 56.287 0.150 0.000 1.019 197 K CB 0.385 33.053 32.500 0.279 0.000 0.918 197 K HN 0.903 nan 8.250 nan 0.000 0.476 198 G N 3.104 111.932 108.800 0.046 0.000 2.195 198 G HA2 -0.255 3.708 3.960 0.004 0.000 0.246 198 G HA3 -0.255 3.708 3.960 0.004 0.000 0.246 198 G C -0.200 174.708 174.900 0.013 0.000 0.984 198 G CA 0.021 45.136 45.100 0.026 0.000 0.633 198 G HN 0.580 nan 8.290 nan 0.000 0.525 199 L N 2.509 123.739 121.223 0.011 0.000 2.562 199 L HA 0.402 4.744 4.340 0.004 0.000 0.271 199 L C 0.565 177.429 176.870 -0.011 0.000 1.167 199 L CA -0.215 54.624 54.840 -0.002 0.000 0.917 199 L CB 0.205 42.260 42.059 -0.006 0.000 1.187 199 L HN 0.231 nan 8.230 nan 0.000 0.482 200 E N 5.117 125.307 120.200 -0.016 0.000 2.324 200 E HA 0.073 4.426 4.350 0.004 0.000 0.271 200 E C -0.560 176.014 176.600 -0.044 0.000 1.028 200 E CA 0.128 56.514 56.400 -0.024 0.000 0.890 200 E CB 0.532 30.220 29.700 -0.020 0.000 1.004 200 E HN 0.580 nan 8.360 nan 0.000 0.431 201 E N 3.303 123.479 120.200 -0.040 0.000 2.133 201 E HA 0.336 4.688 4.350 0.004 0.000 0.274 201 E C -0.233 176.339 176.600 -0.045 0.000 0.930 201 E CA -0.419 55.949 56.400 -0.052 0.000 0.770 201 E CB 1.275 30.950 29.700 -0.042 0.000 1.104 201 E HN 0.349 nan 8.360 nan 0.000 0.403 202 I N 2.346 122.883 120.570 -0.055 0.000 2.359 202 I HA 0.194 4.366 4.170 0.004 0.000 0.294 202 I C 0.190 176.273 176.117 -0.057 0.000 0.987 202 I CA -0.606 60.669 61.300 -0.043 0.000 1.225 202 I CB 1.746 39.728 38.000 -0.031 0.000 1.366 202 I HN 0.312 nan 8.210 nan 0.000 0.466 203 T N 5.633 120.130 114.554 -0.097 0.000 2.780 203 T HA 0.304 4.656 4.350 0.004 0.000 0.294 203 T C -0.004 174.530 174.700 -0.277 0.000 0.949 203 T CA -0.411 61.560 62.100 -0.216 0.000 1.074 203 T CB 1.153 69.815 68.868 -0.344 0.000 0.910 203 T HN 0.242 nan 8.240 nan 0.000 0.501 204 V N 4.632 124.470 119.914 -0.128 0.000 2.318 204 V HA 0.205 4.327 4.120 0.004 0.000 0.271 204 V C 0.496 176.616 176.094 0.043 0.000 1.030 204 V CA -0.546 61.772 62.300 0.029 0.000 0.844 204 V CB 0.413 32.392 31.823 0.260 0.000 1.015 204 V HN 0.937 nan 8.190 nan 0.000 0.460 205 H N 3.002 122.125 119.070 0.089 0.000 2.512 205 H HA 0.116 4.675 4.556 0.004 0.000 0.279 205 H C 0.864 176.146 175.328 -0.076 0.000 0.999 205 H CA 1.053 57.120 56.048 0.031 0.000 1.283 205 H CB 0.263 30.016 29.762 -0.015 0.000 1.421 205 H HN 0.845 nan 8.280 nan 0.000 0.554 206 N N -1.673 116.896 118.700 -0.218 0.000 3.261 206 N HA 0.026 4.769 4.740 0.004 0.000 0.248 206 N C 0.120 175.082 175.510 -0.913 0.000 1.498 206 N CA -0.752 51.854 53.050 -0.740 0.000 0.884 206 N CB 1.013 39.329 38.487 -0.285 0.000 1.428 206 N HN -0.057 nan 8.380 nan 0.000 0.517 207 K N -1.443 118.419 120.400 -0.897 0.000 2.283 207 K HA 0.070 4.392 4.320 0.004 0.000 0.202 207 K C -0.017 176.660 176.600 0.128 0.000 1.048 207 K CA 1.422 57.533 56.287 -0.293 0.000 0.948 207 K CB -0.159 32.305 32.500 -0.061 0.000 0.742 207 K HN 0.484 nan 8.250 nan 0.000 0.458 208 D N 1.173 121.600 120.400 0.045 0.000 2.349 208 D HA -0.044 4.599 4.640 0.004 0.000 0.224 208 D C 0.728 177.094 176.300 0.110 0.000 1.029 208 D CA 0.597 54.689 54.000 0.154 0.000 0.879 208 D CB 0.289 41.147 40.800 0.097 0.000 0.906 208 D HN 0.528 nan 8.370 nan 0.000 0.528 209 E N -0.230 120.003 120.200 0.055 0.000 2.472 209 E HA 0.018 4.370 4.350 0.004 0.000 0.196 209 E C 1.975 178.586 176.600 0.019 0.000 1.033 209 E CA -0.120 56.308 56.400 0.047 0.000 0.886 209 E CB 0.811 30.551 29.700 0.066 0.000 0.944 209 E HN -0.004 nan 8.360 nan 0.000 0.492 210 V N 0.800 120.728 119.914 0.022 0.000 2.261 210 V HA -0.304 3.818 4.120 0.004 0.000 0.246 210 V C 1.966 177.887 176.094 -0.289 0.000 1.047 210 V CA 1.933 64.190 62.300 -0.072 0.000 1.015 210 V CB -0.494 31.314 31.823 -0.027 0.000 0.642 210 V HN 0.377 nan 8.190 nan 0.000 0.446 211 Y N 0.189 120.078 120.300 -0.685 0.000 2.224 211 Y HA -0.298 4.254 4.550 0.004 0.000 0.289 211 Y C 2.794 178.483 175.900 -0.352 0.000 1.146 211 Y CA 2.174 59.799 58.100 -0.791 0.000 1.182 211 Y CB 0.049 37.855 38.460 -1.090 0.000 0.983 211 Y HN 0.279 nan 8.280 nan 0.000 0.524 212 Q N 0.193 119.857 119.800 -0.227 0.000 2.167 212 Q HA -0.163 4.180 4.340 0.004 0.000 0.202 212 Q C 1.996 177.885 176.000 -0.185 0.000 0.970 212 Q CA 1.773 57.465 55.803 -0.184 0.000 0.855 212 Q CB -0.142 28.562 28.738 -0.056 0.000 0.911 212 Q HN 0.634 nan 8.270 nan 0.000 0.438 213 I N 0.227 120.710 120.570 -0.144 0.000 2.286 213 I HA -0.271 3.902 4.170 0.004 0.000 0.245 213 I C 2.013 178.071 176.117 -0.099 0.000 1.104 213 I CA 0.740 61.993 61.300 -0.079 0.000 1.397 213 I CB -0.181 37.813 38.000 -0.010 0.000 1.072 213 I HN 0.261 nan 8.210 nan 0.000 0.417 214 L N 0.355 121.469 121.223 -0.182 0.000 2.042 214 L HA -0.222 4.120 4.340 0.004 0.000 0.210 214 L C 2.468 179.187 176.870 -0.251 0.000 1.076 214 L CA 1.551 56.274 54.840 -0.196 0.000 0.749 214 L CB -0.839 41.045 42.059 -0.292 0.000 0.893 214 L HN 0.283 nan 8.230 nan 0.000 0.432 215 E N 0.566 120.524 120.200 -0.404 0.000 2.085 215 E HA -0.254 4.098 4.350 0.004 0.000 0.194 215 E C 2.205 178.704 176.600 -0.168 0.000 0.994 215 E CA 1.344 57.547 56.400 -0.329 0.000 0.801 215 E CB -0.077 29.395 29.700 -0.381 0.000 0.743 215 E HN 0.456 nan 8.360 nan 0.000 0.453 216 K N 0.132 120.454 120.400 -0.129 0.000 2.063 216 K HA -0.138 4.185 4.320 0.004 0.000 0.208 216 K C 2.252 178.822 176.600 -0.050 0.000 1.048 216 K CA 1.166 57.409 56.287 -0.074 0.000 0.928 216 K CB -0.378 32.089 32.500 -0.054 0.000 0.713 216 K HN 0.173 nan 8.250 nan 0.000 0.442 217 G N 1.257 110.037 108.800 -0.034 0.000 2.491 217 G HA2 -0.330 3.632 3.960 0.004 0.000 0.218 217 G HA3 -0.330 3.632 3.960 0.004 0.000 0.218 217 G C 1.638 176.531 174.900 -0.012 0.000 1.180 217 G CA 1.193 46.297 45.100 0.006 0.000 0.774 217 G HN 0.384 nan 8.290 nan 0.000 0.562 218 A N 1.051 123.845 122.820 -0.043 0.000 1.908 218 A HA 0.213 4.536 4.320 0.004 0.000 0.218 218 A C 2.833 180.390 177.584 -0.044 0.000 1.181 218 A CA 2.503 54.515 52.037 -0.041 0.000 0.627 218 A CB -0.827 18.133 19.000 -0.067 0.000 0.818 218 A HN 0.880 nan 8.150 nan 0.000 0.445 219 A N -0.236 122.550 122.820 -0.056 0.000 1.873 219 A HA -0.149 4.174 4.320 0.004 0.000 0.215 219 A C 2.110 179.655 177.584 -0.064 0.000 1.186 219 A CA 1.729 53.732 52.037 -0.056 0.000 0.616 219 A CB -0.472 18.495 19.000 -0.055 0.000 0.823 219 A HN 0.516 nan 8.150 nan 0.000 0.442 220 K N -0.574 119.791 120.400 -0.059 0.000 2.113 220 K HA -0.153 4.169 4.320 0.004 0.000 0.208 220 K C 2.220 178.751 176.600 -0.115 0.000 1.047 220 K CA 1.399 57.641 56.287 -0.075 0.000 0.928 220 K CB -0.222 32.251 32.500 -0.045 0.000 0.716 220 K HN 0.364 nan 8.250 nan 0.000 0.446 221 R N 0.151 120.608 120.500 -0.071 0.000 2.120 221 R HA -0.070 4.272 4.340 0.004 0.000 0.234 221 R C 2.238 178.464 176.300 -0.122 0.000 1.123 221 R CA 1.342 57.400 56.100 -0.070 0.000 0.975 221 R CB -0.435 29.885 30.300 0.034 0.000 0.866 221 R HN 0.245 nan 8.270 nan 0.000 0.446 222 T N 0.461 114.957 114.554 -0.095 0.000 2.737 222 T HA -0.101 4.251 4.350 0.004 0.000 0.265 222 T C 1.862 176.477 174.700 -0.141 0.000 1.038 222 T CA 1.856 63.899 62.100 -0.094 0.000 1.144 222 T CB -0.305 68.525 68.868 -0.063 0.000 0.866 222 T HN 0.297 nan 8.240 nan 0.000 0.434 223 T N 2.358 116.820 114.554 -0.153 0.000 2.665 223 T HA -0.161 4.192 4.350 0.004 0.000 0.268 223 T C 2.379 176.901 174.700 -0.296 0.000 1.035 223 T CA 1.393 63.384 62.100 -0.183 0.000 1.151 223 T CB -0.717 68.055 68.868 -0.159 0.000 0.862 223 T HN 0.448 nan 8.240 nan 0.000 0.438 224 A N 1.614 124.165 122.820 -0.447 0.000 1.883 224 A HA 0.044 4.367 4.320 0.004 0.000 0.217 224 A C 2.692 179.823 177.584 -0.756 0.000 1.186 224 A CA 2.119 53.651 52.037 -0.841 0.000 0.624 224 A CB -1.250 16.889 19.000 -1.436 0.000 0.822 224 A HN 0.553 nan 8.150 nan 0.000 0.444 225 A N -1.434 121.106 122.820 -0.466 0.000 1.972 225 A HA -0.080 4.243 4.320 0.004 0.000 0.219 225 A C 2.272 179.754 177.584 -0.171 0.000 1.169 225 A CA 2.290 54.204 52.037 -0.205 0.000 0.635 225 A CB -1.092 17.865 19.000 -0.072 0.000 0.810 225 A HN 0.449 nan 8.150 nan 0.000 0.446 226 T N 0.073 114.517 114.554 -0.184 0.000 2.812 226 T HA -0.009 4.343 4.350 0.004 0.000 0.264 226 T C 1.667 176.281 174.700 -0.142 0.000 1.042 226 T CA 1.088 63.110 62.100 -0.130 0.000 1.140 226 T CB -0.145 68.655 68.868 -0.114 0.000 0.870 226 T HN 0.223 nan 8.240 nan 0.000 0.445 227 L N -0.102 120.997 121.223 -0.208 0.000 2.240 227 L HA 0.308 4.651 4.340 0.004 0.000 0.211 227 L C 0.748 177.499 176.870 -0.198 0.000 1.106 227 L CA 1.175 55.900 54.840 -0.192 0.000 0.793 227 L CB -0.739 41.188 42.059 -0.220 0.000 0.927 227 L HN 0.355 nan 8.230 nan 0.000 0.446 228 M N 0.077 119.510 119.600 -0.279 0.000 2.326 228 M HA 0.286 4.769 4.480 0.004 0.000 0.306 228 M C -0.499 175.723 176.300 -0.130 0.000 1.054 228 M CA -0.645 54.484 55.300 -0.285 0.000 0.922 228 M CB 2.001 34.165 32.600 -0.726 0.000 1.632 228 M HN -0.109 nan 8.290 nan 0.000 0.436 229 N N 1.954 120.678 118.700 0.040 0.000 2.458 229 N HA 0.228 4.970 4.740 0.004 0.000 0.258 229 N C 0.608 176.209 175.510 0.151 0.000 1.219 229 N CA 0.590 53.697 53.050 0.095 0.000 0.902 229 N CB 0.681 39.241 38.487 0.122 0.000 1.076 229 N HN 0.945 nan 8.380 nan 0.000 0.455 230 A N 1.205 124.082 122.820 0.094 0.000 2.748 230 A HA -0.301 4.021 4.320 0.004 0.000 0.297 230 A C 1.251 178.907 177.584 0.120 0.000 1.508 230 A CA 1.225 53.317 52.037 0.092 0.000 0.799 230 A CB -2.532 16.514 19.000 0.077 0.000 1.011 230 A HN 0.834 nan 8.150 nan 0.000 0.500 231 Y N 1.409 121.675 120.300 -0.056 0.000 2.114 231 Y HA -0.303 4.250 4.550 0.004 0.000 0.282 231 Y C 2.606 178.485 175.900 -0.035 0.000 1.165 231 Y CA 3.164 61.177 58.100 -0.145 0.000 1.148 231 Y CB -0.244 38.012 38.460 -0.340 0.000 0.972 231 Y HN 0.902 nan 8.280 nan 0.000 0.504 232 S N -1.349 114.342 115.700 -0.015 0.000 2.481 232 S HA -0.093 4.380 4.470 0.004 0.000 0.231 232 S C 1.434 175.967 174.600 -0.113 0.000 0.996 232 S CA 0.608 58.767 58.200 -0.069 0.000 0.942 232 S CB -0.576 62.643 63.200 0.031 0.000 0.768 232 S HN 0.453 nan 8.310 nan 0.000 0.520 233 S N -0.019 115.629 115.700 -0.087 0.000 2.581 233 S HA 0.518 4.990 4.470 0.004 0.000 0.245 233 S C 0.540 175.074 174.600 -0.109 0.000 1.115 233 S CA -0.872 57.272 58.200 -0.093 0.000 1.093 233 S CB 0.021 63.187 63.200 -0.056 0.000 0.853 233 S HN 0.463 nan 8.310 nan 0.000 0.479 234 R N 0.184 120.595 120.500 -0.147 0.000 2.467 234 R HA 0.117 4.459 4.340 0.004 0.000 0.253 234 R C -0.441 175.723 176.300 -0.225 0.000 0.910 234 R CA 0.643 56.658 56.100 -0.143 0.000 1.167 234 R CB 0.740 31.049 30.300 0.015 0.000 1.748 234 R HN 0.524 nan 8.270 nan 0.000 0.465 235 S N 0.543 116.073 115.700 -0.284 0.000 2.509 235 S HA 0.447 4.919 4.470 0.004 0.000 0.297 235 S C -0.406 174.015 174.600 -0.299 0.000 1.118 235 S CA -0.715 57.319 58.200 -0.278 0.000 1.074 235 S CB 1.353 64.185 63.200 -0.613 0.000 1.038 235 S HN 0.103 nan 8.310 nan 0.000 0.498 236 H N 1.800 120.873 119.070 0.005 0.000 2.467 236 H HA 0.525 5.084 4.556 0.005 0.000 0.331 236 H C 0.009 175.376 175.328 0.066 0.000 1.120 236 H CA -0.399 55.676 56.048 0.045 0.000 1.270 236 H CB 1.581 31.394 29.762 0.085 0.000 1.466 236 H HN 0.835 nan 8.280 nan 0.000 0.504 237 S N 1.595 117.402 115.700 0.178 0.000 2.502 237 S HA 0.436 4.908 4.470 0.004 0.000 0.304 237 S C -0.450 174.240 174.600 0.151 0.000 1.097 237 S CA -0.869 57.426 58.200 0.158 0.000 1.045 237 S CB 1.483 64.763 63.200 0.134 0.000 1.019 237 S HN 0.294 nan 8.310 nan 0.000 0.481 238 V N 4.382 124.372 119.914 0.128 0.000 2.293 238 V HA 0.411 4.534 4.120 0.004 0.000 0.275 238 V C -0.876 175.268 176.094 0.085 0.000 1.021 238 V CA -0.586 61.766 62.300 0.086 0.000 0.815 238 V CB 0.177 32.026 31.823 0.045 0.000 1.025 238 V HN 0.899 nan 8.190 nan 0.000 0.448 239 F N 3.993 123.945 119.950 0.004 0.000 2.411 239 F HA 0.583 5.112 4.527 0.004 0.000 0.355 239 F C 0.624 176.420 175.800 -0.007 0.000 1.117 239 F CA 0.237 58.240 58.000 0.005 0.000 1.139 239 F CB 1.124 40.127 39.000 0.004 0.000 1.120 239 F HN 0.419 nan 8.300 nan 0.000 0.493 240 S N 4.474 120.004 115.700 -0.284 0.000 2.501 240 S HA 0.709 5.181 4.470 0.004 0.000 0.301 240 S C -1.008 173.534 174.600 -0.097 0.000 1.096 240 S CA -0.738 57.401 58.200 -0.101 0.000 1.063 240 S CB 1.807 64.941 63.200 -0.111 0.000 1.042 240 S HN 0.404 nan 8.310 nan 0.000 0.494 241 V N 2.894 122.846 119.914 0.064 0.000 2.407 241 V HA 0.451 4.574 4.120 0.004 0.000 0.291 241 V C -0.213 175.904 176.094 0.039 0.000 1.018 241 V CA -0.680 61.668 62.300 0.080 0.000 0.842 241 V CB 1.480 33.389 31.823 0.143 0.000 0.996 241 V HN 0.887 nan 8.190 nan 0.000 0.426 242 T N 6.458 121.028 114.554 0.026 0.000 2.758 242 T HA 0.663 5.016 4.350 0.004 0.000 0.285 242 T C -0.191 174.543 174.700 0.057 0.000 0.981 242 T CA -0.081 62.040 62.100 0.035 0.000 0.965 242 T CB 0.745 69.630 68.868 0.028 0.000 0.927 242 T HN 0.456 nan 8.240 nan 0.000 0.448 243 I N 3.677 124.281 120.570 0.057 0.000 2.354 243 I HA 0.267 4.439 4.170 0.004 0.000 0.286 243 I C 0.159 176.340 176.117 0.108 0.000 1.007 243 I CA -0.890 60.459 61.300 0.082 0.000 1.167 243 I CB 0.882 38.891 38.000 0.016 0.000 1.320 243 I HN 0.570 nan 8.210 nan 0.000 0.458 244 H N 8.456 127.570 119.070 0.073 0.000 2.552 244 H HA 0.503 5.061 4.556 0.004 0.000 0.311 244 H C -1.248 174.139 175.328 0.099 0.000 1.071 244 H CA -0.402 55.683 56.048 0.061 0.000 1.307 244 H CB 1.191 30.978 29.762 0.042 0.000 1.416 244 H HN 0.493 nan 8.280 nan 0.000 0.464 245 M N 4.509 123.998 119.600 -0.185 0.000 2.456 245 M HA 0.339 4.822 4.480 0.004 0.000 0.324 245 M C -0.601 175.661 176.300 -0.064 0.000 1.124 245 M CA -0.726 54.567 55.300 -0.010 0.000 0.959 245 M CB 2.597 35.184 32.600 -0.021 0.000 1.692 245 M HN 0.471 nan 8.290 nan 0.000 0.444 246 K N 2.048 122.489 120.400 0.068 0.000 2.507 246 K HA 0.469 4.791 4.320 0.004 0.000 0.251 246 K C -1.342 175.294 176.600 0.060 0.000 0.943 246 K CA -0.343 55.979 56.287 0.058 0.000 0.794 246 K CB 2.473 35.044 32.500 0.120 0.000 1.188 246 K HN 0.668 nan 8.250 nan 0.000 0.428 247 E N 1.025 121.246 120.200 0.035 0.000 2.244 247 E HA 0.370 4.723 4.350 0.004 0.000 0.266 247 E C -1.105 175.512 176.600 0.030 0.000 0.914 247 E CA -0.920 55.500 56.400 0.035 0.000 0.794 247 E CB 2.205 31.918 29.700 0.022 0.000 1.210 247 E HN 0.328 nan 8.360 nan 0.000 0.414 248 T N 1.124 115.697 114.554 0.030 0.000 2.792 248 T HA 0.314 4.667 4.350 0.004 0.000 0.280 248 T C 0.133 174.845 174.700 0.020 0.000 0.990 248 T CA -0.976 61.139 62.100 0.025 0.000 0.960 248 T CB 1.172 70.056 68.868 0.027 0.000 0.939 248 T HN 0.610 nan 8.240 nan 0.000 0.439 249 T N 0.379 114.943 114.554 0.016 0.000 2.766 249 T HA 0.283 4.636 4.350 0.004 0.000 0.295 249 T C 1.526 176.234 174.700 0.013 0.000 1.024 249 T CA -0.720 61.388 62.100 0.013 0.000 1.018 249 T CB 0.335 69.209 68.868 0.010 0.000 1.002 249 T HN 0.520 nan 8.240 nan 0.000 0.532 250 I N 0.036 120.613 120.570 0.012 0.000 2.423 250 I HA -0.141 4.031 4.170 0.004 0.000 0.254 250 I C 1.094 177.217 176.117 0.010 0.000 1.151 250 I CA 1.609 62.915 61.300 0.011 0.000 1.421 250 I CB -0.114 37.892 38.000 0.010 0.000 1.079 250 I HN 0.594 nan 8.210 nan 0.000 0.431 251 D N 0.817 121.222 120.400 0.009 0.000 2.328 251 D HA 0.139 4.782 4.640 0.004 0.000 0.226 251 D C 1.551 177.856 176.300 0.009 0.000 1.066 251 D CA 0.925 54.930 54.000 0.008 0.000 0.861 251 D CB 0.197 41.002 40.800 0.007 0.000 0.912 251 D HN 0.525 nan 8.370 nan 0.000 0.521 252 G N 1.068 109.875 108.800 0.011 0.000 2.162 252 G HA2 -0.293 3.670 3.960 0.004 0.000 0.260 252 G HA3 -0.293 3.670 3.960 0.004 0.000 0.260 252 G C 0.262 175.170 174.900 0.013 0.000 0.976 252 G CA -0.093 45.014 45.100 0.013 0.000 0.655 252 G HN 0.333 nan 8.290 nan 0.000 0.533 253 E N 0.704 120.911 120.200 0.012 0.000 2.354 253 E HA 0.288 4.641 4.350 0.004 0.000 0.269 253 E C 0.204 176.812 176.600 0.014 0.000 1.036 253 E CA -0.136 56.271 56.400 0.011 0.000 0.876 253 E CB 0.543 30.248 29.700 0.008 0.000 1.009 253 E HN 0.554 nan 8.360 nan 0.000 0.416 254 E N 2.645 122.854 120.200 0.016 0.000 2.227 254 E HA 0.308 4.661 4.350 0.004 0.000 0.282 254 E C -0.665 175.942 176.600 0.013 0.000 1.015 254 E CA -0.308 56.104 56.400 0.020 0.000 0.823 254 E CB 1.042 30.759 29.700 0.029 0.000 1.081 254 E HN 0.236 nan 8.360 nan 0.000 0.396 255 L N 2.979 124.207 121.223 0.009 0.000 2.333 255 L HA 0.501 4.843 4.340 0.004 0.000 0.280 255 L C -0.724 176.134 176.870 -0.020 0.000 1.004 255 L CA -1.040 53.797 54.840 -0.006 0.000 0.820 255 L CB 1.660 43.714 42.059 -0.007 0.000 1.247 255 L HN 0.240 nan 8.230 nan 0.000 0.416 256 V N 3.510 123.398 119.914 -0.043 0.000 2.417 256 V HA 0.458 4.580 4.120 0.004 0.000 0.291 256 V C -0.305 175.708 176.094 -0.136 0.000 1.024 256 V CA -0.638 61.601 62.300 -0.102 0.000 0.861 256 V CB 1.976 33.752 31.823 -0.077 0.000 0.985 256 V HN 0.693 nan 8.190 nan 0.000 0.436 257 K N 5.877 126.162 120.400 -0.191 0.000 2.427 257 K HA 0.709 5.032 4.320 0.004 0.000 0.252 257 K C -1.457 175.015 176.600 -0.214 0.000 0.931 257 K CA -0.606 55.587 56.287 -0.157 0.000 0.793 257 K CB 2.777 35.220 32.500 -0.096 0.000 1.211 257 K HN 0.458 nan 8.250 nan 0.000 0.426 258 I N 1.453 121.933 120.570 -0.150 0.000 2.389 258 I HA 0.373 4.546 4.170 0.004 0.000 0.288 258 I C 0.084 176.176 176.117 -0.042 0.000 0.999 258 I CA -0.630 60.609 61.300 -0.101 0.000 1.129 258 I CB 2.103 40.073 38.000 -0.050 0.000 1.288 258 I HN 0.694 nan 8.210 nan 0.000 0.444 259 G N 5.062 113.854 108.800 -0.014 0.000 2.470 259 G HA2 0.532 4.495 3.960 0.004 0.000 0.320 259 G HA3 0.532 4.495 3.960 0.004 0.000 0.320 259 G C -1.227 173.685 174.900 0.020 0.000 1.245 259 G CA -0.546 44.561 45.100 0.012 0.000 0.935 259 G HN 0.485 nan 8.290 nan 0.000 0.476 260 K N 1.812 122.227 120.400 0.024 0.000 2.292 260 K HA 0.551 4.873 4.320 0.004 0.000 0.257 260 K C -1.527 175.087 176.600 0.024 0.000 0.940 260 K CA -0.820 55.480 56.287 0.022 0.000 0.811 260 K CB 1.921 34.429 32.500 0.013 0.000 1.120 260 K HN 0.330 nan 8.250 nan 0.000 0.428 261 L N 3.905 125.145 121.223 0.028 0.000 2.333 261 L HA 0.432 4.774 4.340 0.004 0.000 0.280 261 L C -1.423 175.464 176.870 0.029 0.000 1.004 261 L CA -0.182 54.674 54.840 0.028 0.000 0.820 261 L CB 1.396 43.482 42.059 0.045 0.000 1.247 261 L HN 0.590 nan 8.230 nan 0.000 0.416 262 N N 5.339 124.033 118.700 -0.010 0.000 2.408 262 N HA 0.602 5.344 4.740 0.004 0.000 0.280 262 N C -1.365 174.116 175.510 -0.049 0.000 1.002 262 N CA -0.457 52.576 53.050 -0.028 0.000 0.907 262 N CB 1.478 39.907 38.487 -0.097 0.000 1.161 262 N HN 0.492 nan 8.380 nan 0.000 0.488 263 L N 2.583 123.826 121.223 0.035 0.000 2.295 263 L HA 0.493 4.836 4.340 0.004 0.000 0.281 263 L C -0.865 176.013 176.870 0.013 0.000 1.018 263 L CA -0.960 53.890 54.840 0.016 0.000 0.841 263 L CB 1.028 43.126 42.059 0.065 0.000 1.218 263 L HN 0.231 nan 8.230 nan 0.000 0.424 264 V N 1.646 121.511 119.914 -0.082 0.000 2.347 264 V HA 0.237 4.359 4.120 0.004 0.000 0.280 264 V C -0.355 175.795 176.094 0.093 0.000 1.021 264 V CA -0.459 61.821 62.300 -0.033 0.000 0.847 264 V CB 1.770 33.454 31.823 -0.231 0.000 0.990 264 V HN 0.582 nan 8.190 nan 0.000 0.444 265 D N 5.355 125.826 120.400 0.119 0.000 2.467 265 D HA 0.378 5.021 4.640 0.004 0.000 0.220 265 D C -0.125 176.259 176.300 0.140 0.000 1.103 265 D CA -0.181 53.886 54.000 0.111 0.000 0.886 265 D CB 0.776 41.618 40.800 0.069 0.000 1.025 265 D HN 0.380 nan 8.370 nan 0.000 0.514 266 L N 1.870 123.208 121.223 0.191 0.000 2.464 266 L HA 0.407 4.749 4.340 0.004 0.000 0.264 266 L C 1.199 178.054 176.870 -0.026 0.000 1.199 266 L CA -0.852 54.140 54.840 0.253 0.000 0.818 266 L CB 0.644 42.898 42.059 0.325 0.000 1.102 266 L HN 0.384 nan 8.230 nan 0.000 0.473 267 A N 1.254 123.897 122.820 -0.295 0.000 2.507 267 A HA 0.358 4.681 4.320 0.004 0.000 0.235 267 A C 0.659 178.096 177.584 -0.245 0.000 1.070 267 A CA 0.158 51.950 52.037 -0.409 0.000 0.768 267 A CB -0.182 18.433 19.000 -0.642 0.000 1.011 267 A HN 0.817 nan 8.150 nan 0.000 0.502 268 G N 0.356 109.023 108.800 -0.221 0.000 2.353 268 G HA2 0.335 4.297 3.960 0.004 0.000 0.239 268 G HA3 0.335 4.297 3.960 0.004 0.000 0.239 268 G C 1.019 175.767 174.900 -0.252 0.000 1.295 268 G CA 0.340 45.304 45.100 -0.227 0.000 0.884 268 G HN 1.438 nan 8.290 nan 0.000 0.537 269 S N 0.781 116.259 115.700 -0.371 0.000 2.562 269 S HA -0.016 4.456 4.470 0.004 0.000 0.221 269 S C 0.966 175.453 174.600 -0.188 0.000 0.975 269 S CA 0.316 58.290 58.200 -0.377 0.000 0.918 269 S CB -0.133 62.630 63.200 -0.729 0.000 0.772 269 S HN 0.797 nan 8.310 nan 0.000 0.531 270 E N 2.972 123.083 120.200 -0.149 0.000 2.414 270 E HA 0.269 4.622 4.350 0.004 0.000 0.263 270 E C -0.218 176.351 176.600 -0.052 0.000 1.000 270 E CA -0.188 56.161 56.400 -0.086 0.000 0.914 270 E CB 0.110 29.765 29.700 -0.075 0.000 0.948 270 E HN 0.658 nan 8.360 nan 0.000 0.444 288 I N -0.831 119.728 120.570 -0.018 0.000 5.446 288 I HA -0.155 4.018 4.170 0.004 0.000 0.272 288 I C -0.937 175.172 176.117 -0.014 0.000 1.813 288 I CA 0.016 61.308 61.300 -0.012 0.000 2.037 288 I CB -1.564 36.426 38.000 -0.016 0.000 3.343 288 I HN 0.952 nan 8.210 nan 0.000 0.169 289 N N 1.786 120.482 118.700 -0.008 0.000 2.399 289 N HA -0.012 4.731 4.740 0.004 0.000 0.284 289 N C 1.245 176.784 175.510 0.049 0.000 1.283 289 N CA 0.457 53.519 53.050 0.020 0.000 0.972 289 N CB 0.526 39.041 38.487 0.047 0.000 1.328 289 N HN 0.329 nan 8.380 nan 0.000 0.486 290 Q N 1.742 121.561 119.800 0.031 0.000 2.135 290 Q HA -0.131 4.212 4.340 0.004 0.000 0.204 290 Q C 1.381 177.400 176.000 0.032 0.000 0.981 290 Q CA 1.713 57.532 55.803 0.027 0.000 0.856 290 Q CB -0.066 28.680 28.738 0.013 0.000 0.902 290 Q HN 0.574 nan 8.270 nan 0.000 0.425 291 S N -0.245 115.478 115.700 0.037 0.000 2.368 291 S HA -0.091 4.382 4.470 0.004 0.000 0.224 291 S C 1.595 176.192 174.600 -0.006 0.000 1.029 291 S CA 1.047 59.225 58.200 -0.036 0.000 0.988 291 S CB -0.368 62.714 63.200 -0.196 0.000 0.838 291 S HN 0.411 nan 8.310 nan 0.000 0.462 292 L N 1.719 123.018 121.223 0.126 0.000 2.056 292 L HA 0.073 4.415 4.340 0.004 0.000 0.207 292 L C 1.923 178.867 176.870 0.124 0.000 1.078 292 L CA 1.439 56.383 54.840 0.173 0.000 0.749 292 L CB -0.579 41.611 42.059 0.219 0.000 0.901 292 L HN 0.272 nan 8.230 nan 0.000 0.433 293 L N -1.303 119.973 121.223 0.088 0.000 2.046 293 L HA -0.234 4.109 4.340 0.004 0.000 0.208 293 L C 2.300 179.202 176.870 0.054 0.000 1.077 293 L CA 1.856 56.739 54.840 0.071 0.000 0.747 293 L CB -1.066 41.021 42.059 0.047 0.000 0.896 293 L HN 0.256 nan 8.230 nan 0.000 0.432 294 T N 0.091 114.665 114.554 0.034 0.000 2.788 294 T HA -0.176 4.177 4.350 0.004 0.000 0.268 294 T C 1.806 176.506 174.700 0.001 0.000 1.044 294 T CA 1.157 63.262 62.100 0.008 0.000 1.139 294 T CB -0.239 68.631 68.868 0.003 0.000 0.867 294 T HN 0.126 nan 8.240 nan 0.000 0.454 295 L N 1.751 122.991 121.223 0.028 0.000 2.017 295 L HA 0.102 4.445 4.340 0.004 0.000 0.208 295 L C 2.570 179.451 176.870 0.018 0.000 1.073 295 L CA 2.034 56.888 54.840 0.023 0.000 0.745 295 L CB -1.219 40.879 42.059 0.065 0.000 0.894 295 L HN 0.275 nan 8.230 nan 0.000 0.432 296 G N -1.004 107.860 108.800 0.106 0.000 2.432 296 G HA2 -0.263 3.700 3.960 0.004 0.000 0.219 296 G HA3 -0.263 3.700 3.960 0.004 0.000 0.219 296 G C 1.780 176.649 174.900 -0.052 0.000 1.135 296 G CA 0.825 45.973 45.100 0.080 0.000 0.767 296 G HN 0.412 nan 8.290 nan 0.000 0.550 297 R N -0.649 119.827 120.500 -0.040 0.000 2.161 297 R HA 0.147 4.489 4.340 0.004 0.000 0.213 297 R C 2.574 178.793 176.300 -0.135 0.000 1.055 297 R CA 0.384 56.440 56.100 -0.073 0.000 0.996 297 R CB -0.143 30.127 30.300 -0.050 0.000 0.901 297 R HN 0.271 nan 8.270 nan 0.000 0.456 298 V N 1.055 120.877 119.914 -0.153 0.000 2.427 298 V HA -0.198 3.925 4.120 0.004 0.000 0.248 298 V C 2.067 178.035 176.094 -0.209 0.000 1.051 298 V CA 1.585 63.745 62.300 -0.235 0.000 1.048 298 V CB -0.237 31.455 31.823 -0.219 0.000 0.666 298 V HN 0.251 nan 8.190 nan 0.000 0.456 299 I N -0.248 120.205 120.570 -0.195 0.000 2.202 299 I HA -0.211 3.962 4.170 0.004 0.000 0.242 299 I C 2.543 178.537 176.117 -0.205 0.000 1.091 299 I CA 1.715 62.879 61.300 -0.227 0.000 1.368 299 I CB -0.665 37.125 38.000 -0.351 0.000 1.058 299 I HN 0.281 nan 8.210 nan 0.000 0.410 300 T N 0.895 115.335 114.554 -0.189 0.000 2.665 300 T HA -0.236 4.117 4.350 0.004 0.000 0.268 300 T C 2.052 176.679 174.700 -0.122 0.000 1.035 300 T CA 1.689 63.704 62.100 -0.142 0.000 1.151 300 T CB -0.402 68.401 68.868 -0.108 0.000 0.862 300 T HN 0.491 nan 8.240 nan 0.000 0.438 301 A N 0.800 123.537 122.820 -0.139 0.000 1.933 301 A HA 0.033 4.355 4.320 0.004 0.000 0.218 301 A C 2.315 179.824 177.584 -0.125 0.000 1.175 301 A CA 1.165 53.121 52.037 -0.135 0.000 0.628 301 A CB -0.755 18.131 19.000 -0.190 0.000 0.814 301 A HN 0.475 nan 8.150 nan 0.000 0.444 302 L N -0.275 120.865 121.223 -0.138 0.000 2.044 302 L HA -0.127 4.215 4.340 0.004 0.000 0.205 302 L C 2.675 179.497 176.870 -0.080 0.000 1.075 302 L CA 1.452 56.232 54.840 -0.101 0.000 0.747 302 L CB -0.512 41.492 42.059 -0.091 0.000 0.903 302 L HN 0.430 nan 8.230 nan 0.000 0.435 303 V N -2.801 117.056 119.914 -0.095 0.000 2.809 303 V HA -0.151 3.972 4.120 0.004 0.000 0.256 303 V C 1.658 177.714 176.094 -0.064 0.000 1.080 303 V CA 1.481 63.732 62.300 -0.082 0.000 1.102 303 V CB -0.438 31.325 31.823 -0.101 0.000 0.705 303 V HN 0.451 nan 8.190 nan 0.000 0.475 304 E N -0.297 119.865 120.200 -0.064 0.000 2.479 304 E HA 0.244 4.596 4.350 0.004 0.000 0.193 304 E C 0.818 177.395 176.600 -0.038 0.000 1.049 304 E CA -0.151 56.220 56.400 -0.047 0.000 0.870 304 E CB 0.075 29.747 29.700 -0.047 0.000 0.944 304 E HN 0.548 nan 8.360 nan 0.000 0.492 305 R N 0.164 120.640 120.500 -0.041 0.000 4.000 305 R HA -0.159 4.183 4.340 0.004 0.000 0.362 305 R C 0.344 176.630 176.300 -0.023 0.000 1.183 305 R CA 1.098 57.180 56.100 -0.029 0.000 1.011 305 R CB -2.683 27.605 30.300 -0.020 0.000 1.501 305 R HN 0.271 nan 8.270 nan 0.000 0.553 306 T N -1.274 113.262 114.554 -0.029 0.000 2.928 306 T HA 0.237 4.589 4.350 0.004 0.000 0.305 306 T C -1.117 173.574 174.700 -0.015 0.000 1.035 306 T CA -1.208 60.882 62.100 -0.017 0.000 1.145 306 T CB 1.270 70.127 68.868 -0.017 0.000 0.963 306 T HN -0.106 nan 8.240 nan 0.000 0.545 307 P HA 0.025 nan 4.420 nan 0.000 0.220 307 P C 0.140 177.474 177.300 0.057 0.000 1.152 307 P CA 0.824 63.944 63.100 0.033 0.000 0.812 307 P CB -0.097 31.630 31.700 0.044 0.000 0.792 308 H N 0.318 119.371 119.070 -0.028 0.000 2.723 308 H HA 0.349 4.907 4.556 0.003 0.000 0.294 308 H C -0.902 174.370 175.328 -0.094 0.000 1.079 308 H CA -0.558 55.467 56.048 -0.038 0.000 1.411 308 H CB 0.072 29.817 29.762 -0.029 0.000 1.439 308 H HN -0.300 nan 8.280 nan 0.000 0.474 309 V N 8.556 128.097 119.914 -0.622 0.000 2.398 309 V HA 0.273 4.395 4.120 0.004 0.000 0.286 309 V C -1.847 173.678 176.094 -0.949 0.000 1.026 309 V CA -1.634 60.210 62.300 -0.761 0.000 0.868 309 V CB 1.756 33.072 31.823 -0.846 0.000 0.982 309 V HN 0.857 nan 8.190 nan 0.000 0.443 310 P HA 0.163 nan 4.420 nan 0.000 0.228 310 P C 0.423 177.603 177.300 -0.199 0.000 1.764 310 P CA -0.263 62.607 63.100 -0.382 0.000 0.929 310 P CB -0.156 31.441 31.700 -0.173 0.000 1.675 311 Y N 1.148 121.382 120.300 -0.109 0.000 2.181 311 Y HA -0.215 4.335 4.550 0.001 0.000 0.284 311 Y C 2.353 178.239 175.900 -0.023 0.000 1.179 311 Y CA 1.573 59.642 58.100 -0.052 0.000 1.179 311 Y CB -0.988 37.448 38.460 -0.040 0.000 0.973 311 Y HN 0.105 nan 8.280 nan 0.000 0.519 312 R N 0.174 120.765 120.500 0.152 0.000 2.297 312 R HA -0.017 4.325 4.340 0.004 0.000 0.197 312 R C 1.280 177.619 176.300 0.065 0.000 0.943 312 R CA 0.482 56.644 56.100 0.103 0.000 1.038 312 R CB -0.204 30.158 30.300 0.105 0.000 0.957 312 R HN 0.493 nan 8.270 nan 0.000 0.484 313 E N 1.160 121.393 120.200 0.054 0.000 2.516 313 E HA -0.051 4.302 4.350 0.004 0.000 0.199 313 E C 0.124 176.738 176.600 0.023 0.000 1.069 313 E CA 0.401 56.822 56.400 0.035 0.000 0.876 313 E CB 0.215 29.933 29.700 0.030 0.000 0.843 313 E HN 0.171 nan 8.360 nan 0.000 0.530 314 S N -1.331 114.384 115.700 0.025 0.000 2.552 314 S HA 0.229 4.702 4.470 0.004 0.000 0.272 314 S C 0.287 174.893 174.600 0.010 0.000 1.150 314 S CA -1.025 57.181 58.200 0.011 0.000 0.849 314 S CB 1.677 64.878 63.200 0.002 0.000 1.113 314 S HN -0.127 nan 8.310 nan 0.000 0.458 315 K N 0.412 120.809 120.400 -0.005 0.000 2.097 315 K HA -0.050 4.272 4.320 0.004 0.000 0.206 315 K C 1.852 178.448 176.600 -0.006 0.000 1.049 315 K CA 1.356 57.637 56.287 -0.009 0.000 0.933 315 K CB -0.578 31.913 32.500 -0.016 0.000 0.717 315 K HN 0.535 nan 8.250 nan 0.000 0.442 316 L N 1.739 122.942 121.223 -0.032 0.000 2.046 316 L HA -0.178 4.165 4.340 0.004 0.000 0.208 316 L C 2.311 179.200 176.870 0.032 0.000 1.077 316 L CA 2.163 56.979 54.840 -0.041 0.000 0.747 316 L CB -0.777 41.162 42.059 -0.199 0.000 0.896 316 L HN 0.291 nan 8.230 nan 0.000 0.432 317 T N -4.057 110.526 114.554 0.048 0.000 3.043 317 T HA -0.034 4.318 4.350 0.004 0.000 0.263 317 T C 2.003 176.778 174.700 0.124 0.000 1.094 317 T CA 0.508 62.681 62.100 0.122 0.000 1.127 317 T CB -0.345 68.604 68.868 0.136 0.000 0.905 317 T HN 0.311 nan 8.240 nan 0.000 0.490 318 R N 0.570 121.113 120.500 0.072 0.000 2.075 318 R HA 0.172 4.515 4.340 0.004 0.000 0.232 318 R C 2.343 178.645 176.300 0.003 0.000 1.126 318 R CA 1.382 57.502 56.100 0.033 0.000 0.963 318 R CB -0.488 29.825 30.300 0.022 0.000 0.858 318 R HN 0.412 nan 8.270 nan 0.000 0.435 319 I N 0.463 121.042 120.570 0.015 0.000 2.252 319 I HA -0.230 3.942 4.170 0.004 0.000 0.245 319 I C 1.594 177.719 176.117 0.014 0.000 1.102 319 I CA 1.247 62.553 61.300 0.009 0.000 1.385 319 I CB 0.061 38.069 38.000 0.013 0.000 1.064 319 I HN 0.120 nan 8.210 nan 0.000 0.414 320 L N 0.099 121.352 121.223 0.050 0.000 2.769 320 L HA 0.118 4.460 4.340 0.004 0.000 0.240 320 L C 2.010 178.927 176.870 0.077 0.000 1.163 320 L CA -0.034 54.857 54.840 0.084 0.000 0.962 320 L CB -0.172 41.999 42.059 0.187 0.000 1.258 320 L HN 0.259 nan 8.230 nan 0.000 0.513 321 Q N 1.269 121.060 119.800 -0.015 0.000 2.084 321 Q HA -0.353 3.989 4.340 0.004 0.000 0.215 321 Q C 1.579 177.468 176.000 -0.184 0.000 1.020 321 Q CA 2.799 58.471 55.803 -0.218 0.000 0.887 321 Q CB -0.035 28.472 28.738 -0.386 0.000 0.975 321 Q HN 0.431 nan 8.270 nan 0.000 0.413 322 D N -1.149 119.186 120.400 -0.109 0.000 2.309 322 D HA -0.062 4.580 4.640 0.004 0.000 0.212 322 D C 1.421 177.734 176.300 0.022 0.000 0.968 322 D CA 1.175 55.141 54.000 -0.056 0.000 0.882 322 D CB -0.022 40.755 40.800 -0.039 0.000 0.918 322 D HN 0.272 nan 8.370 nan 0.000 0.503 323 S N -0.890 114.854 115.700 0.074 0.000 2.489 323 S HA 0.087 4.560 4.470 0.004 0.000 0.228 323 S C 0.707 175.423 174.600 0.193 0.000 0.995 323 S CA 0.159 58.451 58.200 0.153 0.000 0.934 323 S CB 0.260 63.591 63.200 0.218 0.000 0.771 323 S HN 0.218 nan 8.310 nan 0.000 0.522 324 L N 1.567 122.897 121.223 0.178 0.000 2.313 324 L HA 0.536 4.878 4.340 0.004 0.000 0.273 324 L C 0.975 177.954 176.870 0.182 0.000 1.028 324 L CA -0.448 54.499 54.840 0.177 0.000 0.871 324 L CB 0.685 42.861 42.059 0.195 0.000 1.242 324 L HN 0.247 nan 8.230 nan 0.000 0.434 325 G N 1.698 110.564 108.800 0.111 0.000 2.176 325 G HA2 -0.194 3.769 3.960 0.004 0.000 0.252 325 G HA3 -0.194 3.769 3.960 0.004 0.000 0.252 325 G C 0.362 175.310 174.900 0.080 0.000 1.024 325 G CA 0.168 45.324 45.100 0.093 0.000 0.755 325 G HN 0.856 nan 8.290 nan 0.000 0.507 326 G N -1.160 107.676 108.800 0.059 0.000 3.175 326 G HA2 0.602 4.564 3.960 0.004 0.000 0.153 326 G HA3 0.602 4.564 3.960 0.004 0.000 0.153 326 G C 0.637 175.556 174.900 0.033 0.000 1.216 326 G CA -0.298 44.816 45.100 0.025 0.000 0.943 326 G HN 0.306 nan 8.290 nan 0.000 0.611 327 R N -0.353 120.161 120.500 0.025 0.000 2.427 327 R HA 0.251 4.594 4.340 0.004 0.000 0.262 327 R C -0.159 176.180 176.300 0.065 0.000 0.943 327 R CA 0.023 56.147 56.100 0.040 0.000 1.081 327 R CB 0.566 30.878 30.300 0.021 0.000 1.166 327 R HN 0.247 nan 8.270 nan 0.000 0.534 328 T N 1.031 115.622 114.554 0.062 0.000 2.837 328 T HA 0.203 4.555 4.350 0.004 0.000 0.285 328 T C 0.056 174.802 174.700 0.077 0.000 0.984 328 T CA -0.528 61.616 62.100 0.073 0.000 1.049 328 T CB 1.869 70.770 68.868 0.056 0.000 0.947 328 T HN 0.082 nan 8.240 nan 0.000 0.472 329 R N 1.764 122.306 120.500 0.071 0.000 2.590 329 R HA 0.306 4.648 4.340 0.004 0.000 0.274 329 R C -0.785 175.545 176.300 0.050 0.000 1.061 329 R CA 0.288 56.410 56.100 0.036 0.000 1.081 329 R CB 0.323 30.612 30.300 -0.019 0.000 0.984 329 R HN 0.604 nan 8.270 nan 0.000 0.448 330 T N 2.013 116.607 114.554 0.065 0.000 2.991 330 T HA 0.268 4.620 4.350 0.004 0.000 0.303 330 T C -1.226 173.546 174.700 0.119 0.000 1.015 330 T CA -0.473 61.697 62.100 0.117 0.000 1.007 330 T CB 1.792 70.764 68.868 0.174 0.000 1.034 330 T HN 0.460 nan 8.240 nan 0.000 0.446 331 S N 2.405 118.188 115.700 0.139 0.000 2.503 331 S HA 0.696 5.169 4.470 0.004 0.000 0.301 331 S C -0.480 174.259 174.600 0.232 0.000 1.087 331 S CA -0.703 57.583 58.200 0.142 0.000 1.042 331 S CB 0.847 64.103 63.200 0.093 0.000 1.043 331 S HN 0.544 nan 8.310 nan 0.000 0.489 332 I N 2.920 123.603 120.570 0.189 0.000 2.378 332 I HA 0.434 4.606 4.170 0.004 0.000 0.291 332 I C -0.772 175.429 176.117 0.141 0.000 0.992 332 I CA -0.488 60.933 61.300 0.201 0.000 1.154 332 I CB 1.300 39.372 38.000 0.119 0.000 1.315 332 I HN 0.438 nan 8.210 nan 0.000 0.448 333 I N 5.963 126.626 120.570 0.155 0.000 2.307 333 I HA 0.417 4.589 4.170 0.004 0.000 0.289 333 I C 0.350 176.532 176.117 0.108 0.000 1.021 333 I CA -0.364 61.002 61.300 0.110 0.000 1.224 333 I CB 1.308 39.366 38.000 0.098 0.000 1.376 333 I HN 0.595 nan 8.210 nan 0.000 0.470 334 A N 4.984 127.826 122.820 0.037 0.000 2.252 334 A HA 0.609 4.931 4.320 0.004 0.000 0.309 334 A C 0.287 177.868 177.584 -0.005 0.000 1.285 334 A CA -0.442 51.621 52.037 0.043 0.000 0.900 334 A CB 0.307 19.262 19.000 -0.075 0.000 1.157 334 A HN 0.709 nan 8.150 nan 0.000 0.536 335 T N 1.134 115.697 114.554 0.015 0.000 2.795 335 T HA 0.678 5.030 4.350 0.004 0.000 0.282 335 T C 0.049 174.726 174.700 -0.038 0.000 0.980 335 T CA -0.473 61.620 62.100 -0.012 0.000 1.012 335 T CB 0.539 69.406 68.868 -0.002 0.000 0.936 335 T HN 0.847 nan 8.240 nan 0.000 0.457 336 I N -0.566 119.976 120.570 -0.047 0.000 3.170 336 I HA 0.874 5.046 4.170 0.004 0.000 0.312 336 I C -0.370 175.706 176.117 -0.068 0.000 1.085 336 I CA -1.216 60.051 61.300 -0.054 0.000 0.999 336 I CB 2.232 40.201 38.000 -0.052 0.000 1.233 336 I HN 0.666 nan 8.210 nan 0.000 0.467 337 S N 1.349 117.010 115.700 -0.066 0.000 2.503 337 S HA 0.608 5.081 4.470 0.004 0.000 0.301 337 S C -2.027 172.511 174.600 -0.104 0.000 1.087 337 S CA -1.576 56.573 58.200 -0.086 0.000 1.042 337 S CB 1.691 64.862 63.200 -0.048 0.000 1.043 337 S HN 0.650 nan 8.310 nan 0.000 0.489 338 P HA 0.209 nan 4.420 nan 0.000 0.245 338 P C 0.120 177.393 177.300 -0.044 0.000 1.206 338 P CA 0.155 63.093 63.100 -0.270 0.000 0.781 338 P CB -0.042 31.172 31.700 -0.811 0.000 0.994 339 A N 0.725 123.585 122.820 0.068 0.000 2.310 339 A HA 0.393 4.716 4.320 0.004 0.000 0.299 339 A C 1.524 179.183 177.584 0.126 0.000 1.147 339 A CA -0.036 52.134 52.037 0.222 0.000 0.818 339 A CB 0.516 19.654 19.000 0.230 0.000 1.096 339 A HN 0.126 nan 8.150 nan 0.000 0.495 340 S N 2.399 118.176 115.700 0.128 0.000 2.453 340 S HA -0.102 4.371 4.470 0.004 0.000 0.231 340 S C 1.617 176.253 174.600 0.060 0.000 1.005 340 S CA 0.850 59.100 58.200 0.083 0.000 0.949 340 S CB -0.425 62.819 63.200 0.074 0.000 0.774 340 S HN 0.671 nan 8.310 nan 0.000 0.510 341 L N 1.556 122.816 121.223 0.061 0.000 2.265 341 L HA -0.022 4.320 4.340 0.004 0.000 0.215 341 L C 0.928 177.818 176.870 0.034 0.000 1.117 341 L CA 1.427 56.293 54.840 0.043 0.000 0.782 341 L CB -0.556 41.529 42.059 0.043 0.000 0.914 341 L HN 0.457 nan 8.230 nan 0.000 0.441 342 N N -1.137 117.586 118.700 0.037 0.000 2.235 342 N HA -0.033 4.710 4.740 0.004 0.000 0.209 342 N C 1.299 176.823 175.510 0.023 0.000 1.122 342 N CA -0.357 52.707 53.050 0.022 0.000 0.845 342 N CB 0.544 39.039 38.487 0.014 0.000 1.004 342 N HN 0.089 nan 8.380 nan 0.000 0.499 343 L N 1.801 123.044 121.223 0.033 0.000 1.963 343 L HA -0.262 4.080 4.340 0.004 0.000 0.220 343 L C 2.240 179.132 176.870 0.037 0.000 1.076 343 L CA 1.964 56.827 54.840 0.038 0.000 0.772 343 L CB -0.515 41.569 42.059 0.042 0.000 0.892 343 L HN 0.235 nan 8.230 nan 0.000 0.435 344 E N -1.150 119.069 120.200 0.032 0.000 2.085 344 E HA -0.244 4.109 4.350 0.004 0.000 0.194 344 E C 1.966 178.585 176.600 0.031 0.000 0.994 344 E CA 1.422 57.843 56.400 0.035 0.000 0.801 344 E CB -0.058 29.659 29.700 0.029 0.000 0.743 344 E HN 0.555 nan 8.360 nan 0.000 0.453 345 E N -0.275 119.935 120.200 0.017 0.000 2.208 345 E HA -0.096 4.256 4.350 0.004 0.000 0.193 345 E C 2.090 178.692 176.600 0.005 0.000 0.988 345 E CA 0.967 57.370 56.400 0.005 0.000 0.828 345 E CB -0.096 29.594 29.700 -0.016 0.000 0.763 345 E HN 0.259 nan 8.360 nan 0.000 0.478 346 T N 1.741 116.300 114.554 0.009 0.000 2.777 346 T HA -0.043 4.309 4.350 0.004 0.000 0.266 346 T C 2.110 176.816 174.700 0.009 0.000 1.040 346 T CA 0.582 62.684 62.100 0.004 0.000 1.141 346 T CB -0.124 68.749 68.868 0.008 0.000 0.868 346 T HN 0.077 nan 8.240 nan 0.000 0.444 347 L N 0.742 121.987 121.223 0.037 0.000 1.989 347 L HA -0.144 4.199 4.340 0.004 0.000 0.211 347 L C 2.885 179.786 176.870 0.052 0.000 1.071 347 L CA 1.200 56.075 54.840 0.059 0.000 0.749 347 L CB -0.747 41.370 42.059 0.097 0.000 0.890 347 L HN 0.235 nan 8.230 nan 0.000 0.431 348 S N -0.708 115.030 115.700 0.064 0.000 2.365 348 S HA -0.216 4.256 4.470 0.004 0.000 0.225 348 S C 1.981 176.655 174.600 0.122 0.000 1.039 348 S CA 1.991 60.246 58.200 0.092 0.000 1.033 348 S CB -0.453 62.794 63.200 0.079 0.000 0.887 348 S HN 0.461 nan 8.310 nan 0.000 0.447 349 T N 2.745 117.357 114.554 0.096 0.000 2.720 349 T HA -0.028 4.325 4.350 0.004 0.000 0.268 349 T C 1.744 176.505 174.700 0.102 0.000 1.037 349 T CA 1.152 63.342 62.100 0.151 0.000 1.144 349 T CB -0.440 68.477 68.868 0.083 0.000 0.864 349 T HN 0.262 nan 8.240 nan 0.000 0.444 350 L N 0.363 121.567 121.223 -0.032 0.000 2.109 350 L HA -0.020 4.322 4.340 0.004 0.000 0.207 350 L C 2.802 179.629 176.870 -0.072 0.000 1.086 350 L CA 0.976 55.728 54.840 -0.145 0.000 0.760 350 L CB -0.445 41.260 42.059 -0.590 0.000 0.910 350 L HN 0.119 nan 8.230 nan 0.000 0.437 351 E N -0.233 119.940 120.200 -0.045 0.000 2.085 351 E HA -0.274 4.078 4.350 0.004 0.000 0.194 351 E C 1.964 178.673 176.600 0.181 0.000 0.994 351 E CA 1.581 58.059 56.400 0.130 0.000 0.801 351 E CB -0.297 29.492 29.700 0.148 0.000 0.743 351 E HN 0.447 nan 8.360 nan 0.000 0.453 352 Y N -0.084 120.228 120.300 0.020 0.000 2.184 352 Y HA -0.026 4.526 4.550 0.004 0.000 0.290 352 Y C 2.050 177.891 175.900 -0.099 0.000 1.129 352 Y CA 1.623 59.684 58.100 -0.066 0.000 1.144 352 Y CB -0.590 37.788 38.460 -0.136 0.000 0.995 352 Y HN 0.062 nan 8.280 nan 0.000 0.513 353 A N -0.344 122.618 122.820 0.238 0.000 1.902 353 A HA -0.259 4.063 4.320 0.004 0.000 0.217 353 A C 2.288 180.051 177.584 0.298 0.000 1.181 353 A CA 1.920 54.075 52.037 0.196 0.000 0.623 353 A CB -1.335 17.738 19.000 0.122 0.000 0.818 353 A HN 0.726 nan 8.150 nan 0.000 0.443 354 H N 0.366 119.606 119.070 0.283 0.000 2.353 354 H HA -0.127 4.432 4.556 0.004 0.000 0.300 354 H C 2.333 177.668 175.328 0.012 0.000 1.090 354 H CA 1.837 57.957 56.048 0.119 0.000 1.327 354 H CB -0.072 29.706 29.762 0.027 0.000 1.383 354 H HN 0.637 nan 8.280 nan 0.000 0.508 355 R N 0.680 121.192 120.500 0.020 0.000 2.148 355 R HA 0.005 4.347 4.340 0.004 0.000 0.227 355 R C 2.211 178.415 176.300 -0.160 0.000 1.103 355 R CA 1.022 57.072 56.100 -0.084 0.000 0.983 355 R CB -0.409 29.845 30.300 -0.076 0.000 0.874 355 R HN 0.198 nan 8.270 nan 0.000 0.451 356 A N 1.869 124.584 122.820 -0.176 0.000 2.070 356 A HA -0.119 4.204 4.320 0.004 0.000 0.220 356 A C 1.861 179.374 177.584 -0.119 0.000 1.159 356 A CA 1.374 53.302 52.037 -0.183 0.000 0.656 356 A CB -0.322 18.562 19.000 -0.193 0.000 0.800 356 A HN 0.430 nan 8.150 nan 0.000 0.453 357 K N 0.142 120.470 120.400 -0.120 0.000 2.218 357 K HA -0.121 4.201 4.320 0.004 0.000 0.205 357 K C 0.848 177.384 176.600 -0.106 0.000 1.046 357 K CA 1.216 57.435 56.287 -0.114 0.000 0.933 357 K CB -0.197 32.170 32.500 -0.220 0.000 0.728 357 K HN 0.432 nan 8.250 nan 0.000 0.454 358 N N 0.946 119.575 118.700 -0.118 0.000 2.434 358 N HA 0.034 4.777 4.740 0.004 0.000 0.196 358 N C -0.118 175.351 175.510 -0.067 0.000 1.183 358 N CA 0.427 53.424 53.050 -0.089 0.000 0.849 358 N CB 0.192 38.626 38.487 -0.088 0.000 0.992 358 N HN 0.176 nan 8.380 nan 0.000 0.460 359 I N 1.738 122.270 120.570 -0.063 0.000 2.416 359 I HA 0.119 4.291 4.170 0.004 0.000 0.288 359 I C 0.038 176.144 176.117 -0.019 0.000 1.051 359 I CA -0.268 61.006 61.300 -0.043 0.000 1.375 359 I CB 0.832 38.804 38.000 -0.046 0.000 1.407 359 I HN -0.260 nan 8.210 nan 0.000 0.516 360 L N 7.042 128.260 121.223 -0.009 0.000 2.265 360 L HA 0.411 4.753 4.340 0.004 0.000 0.289 360 L C -0.349 176.533 176.870 0.020 0.000 1.033 360 L CA -0.449 54.393 54.840 0.003 0.000 0.814 360 L CB 0.529 42.587 42.059 -0.001 0.000 1.203 360 L HN 0.558 nan 8.230 nan 0.000 0.423 361 N N 1.967 120.683 118.700 0.027 0.000 2.459 361 N HA 0.431 5.173 4.740 0.004 0.000 0.288 361 N C -0.695 174.837 175.510 0.038 0.000 1.186 361 N CA -0.674 52.400 53.050 0.040 0.000 0.917 361 N CB 1.585 40.102 38.487 0.051 0.000 1.219 361 N HN 0.339 nan 8.380 nan 0.000 0.525 362 K N 0.951 121.378 120.400 0.045 0.000 2.606 362 K HA 0.388 4.711 4.320 0.004 0.000 0.196 362 K C -2.545 174.098 176.600 0.072 0.000 1.048 362 K CA -1.527 54.789 56.287 0.048 0.000 1.017 362 K CB 1.020 33.542 32.500 0.037 0.000 1.413 362 K HN 0.376 nan 8.250 nan 0.000 0.568 363 P HA -0.076 nan 4.420 nan 0.000 0.269 363 P C -0.088 177.363 177.300 0.253 0.000 1.215 363 P CA -0.279 62.934 63.100 0.188 0.000 0.780 363 P CB 0.590 32.387 31.700 0.161 0.000 0.898 364 E N 0.000 120.346 120.200 0.244 0.000 2.725 364 E HA 0.000 4.352 4.350 0.004 0.000 0.291 364 E CA 0.000 56.359 56.400 -0.067 0.000 0.976 364 E CB 0.000 29.317 29.700 -0.637 0.000 0.812 364 E HN 0.000 nan 8.360 nan 0.000 0.440