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 2fme_1_B DATA FIRST_RESID 17 DATA SEQUENCE KNIQVVVRCR PFNLAERKAS AHSIVECDPV RKEVSVRTGG XXXXSSRKTY 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 AGSENIGRXX XXXXXXXXXX XINQSLLTLG RVITALVERT PHVPYRESKL DATA SEQUENCE TRILQDSLGG RTRTSIIATI SPASLNLEET LSTLEYAHRA KNILNK 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 0.000 176.581 176.600 -0.032 0.000 0.988 17 K CA 0.000 56.265 56.287 -0.037 0.000 0.838 17 K CB 0.000 32.483 32.500 -0.029 0.000 1.064 18 N N 0.938 119.620 118.700 -0.030 0.000 2.225 18 N HA 0.123 4.863 4.740 0.000 0.000 0.257 18 N C -0.130 175.368 175.510 -0.021 0.000 1.252 18 N CA 0.261 53.293 53.050 -0.030 0.000 0.833 18 N CB 0.153 38.618 38.487 -0.036 0.000 1.068 18 N HN 0.439 nan 8.380 nan 0.000 0.468 19 I N 2.073 122.635 120.570 -0.013 0.000 2.692 19 I HA -0.077 4.093 4.170 0.000 0.000 0.284 19 I C 0.735 176.862 176.117 0.016 0.000 1.159 19 I CA 0.296 61.602 61.300 0.010 0.000 1.423 19 I CB 0.477 38.490 38.000 0.022 0.000 1.380 19 I HN 0.363 nan 8.210 nan 0.000 0.580 20 Q N 4.925 124.745 119.800 0.033 0.000 2.243 20 Q HA 0.499 4.839 4.340 0.000 0.000 0.252 20 Q C -1.102 174.950 176.000 0.085 0.000 0.909 20 Q CA -0.566 55.266 55.803 0.048 0.000 0.922 20 Q CB 2.323 31.084 28.738 0.038 0.000 1.215 20 Q HN 0.400 nan 8.270 nan 0.000 0.427 21 V N 2.767 122.752 119.914 0.118 0.000 2.588 21 V HA 0.565 4.685 4.120 0.000 0.000 0.304 21 V C -0.274 175.924 176.094 0.174 0.000 1.042 21 V CA -0.817 61.582 62.300 0.165 0.000 0.877 21 V CB 1.745 33.717 31.823 0.249 0.000 0.996 21 V HN 0.629 nan 8.190 nan 0.000 0.425 22 V N 2.646 122.602 119.914 0.070 0.000 2.962 22 V HA 0.894 5.014 4.120 0.000 0.000 0.313 22 V C -0.853 175.147 176.094 -0.158 0.000 1.099 22 V CA -0.735 61.560 62.300 -0.008 0.000 0.971 22 V CB 2.158 34.049 31.823 0.113 0.000 1.028 22 V HN 0.512 nan 8.190 nan 0.000 0.430 23 V N 3.267 123.023 119.914 -0.263 0.000 2.628 23 V HA 0.695 4.815 4.120 0.000 0.000 0.306 23 V C -0.093 175.992 176.094 -0.015 0.000 1.045 23 V CA -0.641 61.493 62.300 -0.277 0.000 0.905 23 V CB 1.798 33.305 31.823 -0.526 0.000 0.997 23 V HN 1.057 nan 8.190 nan 0.000 0.436 24 R N 2.754 123.270 120.500 0.026 0.000 2.483 24 R HA 0.530 4.870 4.340 0.000 0.000 0.303 24 R C -1.278 175.031 176.300 0.015 0.000 0.987 24 R CA -0.332 55.830 56.100 0.105 0.000 0.881 24 R CB 1.414 31.797 30.300 0.139 0.000 1.177 24 R HN 0.807 nan 8.270 nan 0.000 0.451 25 C N 5.570 124.871 119.300 0.002 0.000 2.330 25 C HA 0.492 4.952 4.460 0.000 0.000 0.344 25 C C 0.517 175.454 174.990 -0.087 0.000 1.273 25 C CA -0.633 58.349 59.018 -0.061 0.000 1.879 25 C CB 0.149 27.846 27.740 -0.072 0.000 2.376 25 C HN 0.971 nan 8.230 nan 0.000 0.534 26 R N 7.068 127.483 120.500 -0.141 0.000 2.560 26 R HA 0.674 5.014 4.340 0.000 0.000 0.270 26 R C -2.587 173.573 176.300 -0.234 0.000 1.074 26 R CA -0.883 55.106 56.100 -0.184 0.000 1.140 26 R CB 0.354 30.529 30.300 -0.208 0.000 1.073 26 R HN 0.524 nan 8.270 nan 0.000 0.527 27 P HA 0.134 nan 4.420 nan 0.000 0.280 27 P C -0.798 176.381 177.300 -0.203 0.000 1.272 27 P CA -0.564 62.424 63.100 -0.186 0.000 0.819 27 P CB 0.527 32.181 31.700 -0.076 0.000 1.122 28 F N 0.711 120.634 119.950 -0.045 0.000 2.496 28 F HA 0.098 4.625 4.527 0.000 0.000 0.344 28 F C 1.396 177.169 175.800 -0.045 0.000 1.155 28 F CA 0.501 58.477 58.000 -0.040 0.000 1.302 28 F CB 0.011 38.997 39.000 -0.022 0.000 1.159 28 F HN 0.340 nan 8.300 nan 0.000 0.595 29 N N 2.845 121.650 118.700 0.174 0.000 2.483 29 N HA 0.248 4.988 4.740 0.000 0.000 0.267 29 N C 0.338 175.891 175.510 0.072 0.000 0.998 29 N CA -0.611 52.484 53.050 0.075 0.000 0.918 29 N CB 1.127 39.627 38.487 0.020 0.000 1.215 29 N HN 0.431 nan 8.380 nan 0.000 0.500 30 L N 1.145 122.398 121.223 0.049 0.000 2.589 30 L HA -0.423 3.917 4.340 0.000 0.000 0.229 30 L C 1.838 178.721 176.870 0.021 0.000 1.428 30 L CA 2.839 57.695 54.840 0.027 0.000 0.777 30 L CB -1.904 40.165 42.059 0.018 0.000 1.157 30 L HN 0.887 nan 8.230 nan 0.000 0.403 31 A N -1.019 121.815 122.820 0.024 0.000 2.253 31 A HA -0.115 4.205 4.320 0.000 0.000 0.203 31 A C 1.672 179.276 177.584 0.034 0.000 1.272 31 A CA 1.082 53.132 52.037 0.021 0.000 0.847 31 A CB -0.650 18.362 19.000 0.019 0.000 0.772 31 A HN 0.648 nan 8.150 nan 0.000 0.494 32 E N -1.374 118.857 120.200 0.051 0.000 2.499 32 E HA 0.159 4.509 4.350 0.000 0.000 0.199 32 E C 1.069 177.655 176.600 -0.023 0.000 1.016 32 E CA 0.241 56.697 56.400 0.094 0.000 0.933 32 E CB 0.276 30.142 29.700 0.277 0.000 1.050 32 E HN 0.538 nan 8.360 nan 0.000 0.462 33 R N 0.676 121.141 120.500 -0.058 0.000 2.592 33 R HA 0.247 4.588 4.340 0.000 0.000 0.439 33 R C 0.965 177.233 176.300 -0.054 0.000 0.995 33 R CA -0.171 55.862 56.100 -0.112 0.000 1.141 33 R CB -0.168 30.053 30.300 -0.133 0.000 1.495 33 R HN -0.066 nan 8.270 nan 0.000 0.579 34 K N -0.489 119.897 120.400 -0.024 0.000 2.290 34 K HA 0.356 4.676 4.320 0.000 0.000 0.225 34 K C 1.833 178.431 176.600 -0.002 0.000 1.060 34 K CA 0.781 57.062 56.287 -0.010 0.000 0.903 34 K CB 0.362 32.862 32.500 -0.001 0.000 1.158 34 K HN 0.230 nan 8.250 nan 0.000 0.460 35 A N 1.780 124.605 122.820 0.009 0.000 2.142 35 A HA 0.052 4.373 4.320 0.000 0.000 0.208 35 A C -0.494 177.104 177.584 0.023 0.000 1.344 35 A CA 0.404 52.451 52.037 0.016 0.000 1.045 35 A CB -0.978 18.036 19.000 0.022 0.000 0.784 35 A HN 0.311 nan 8.150 nan 0.000 0.509 36 S N -1.984 113.726 115.700 0.016 0.000 3.209 36 S HA 0.154 4.625 4.470 0.000 0.000 0.787 36 S C -0.170 174.471 174.600 0.068 0.000 0.904 36 S CA 0.649 58.867 58.200 0.031 0.000 1.341 36 S CB -1.385 61.834 63.200 0.031 0.000 1.100 36 S HN 2.309 nan 8.310 nan 0.000 0.534 37 A N 3.345 126.218 122.820 0.089 0.000 2.580 37 A HA 0.622 4.942 4.320 0.000 0.000 0.301 37 A C -0.849 176.819 177.584 0.140 0.000 1.054 37 A CA -0.839 51.284 52.037 0.144 0.000 0.751 37 A CB 0.926 19.987 19.000 0.102 0.000 1.275 37 A HN 1.151 nan 8.150 nan 0.000 0.403 38 H N 0.203 119.295 119.070 0.036 0.000 2.670 38 H HA 0.772 5.328 4.556 0.000 0.000 0.361 38 H C -0.089 175.367 175.328 0.214 0.000 1.169 38 H CA -0.559 55.508 56.048 0.031 0.000 1.198 38 H CB 1.551 31.325 29.762 0.020 0.000 1.700 38 H HN 0.584 nan 8.280 nan 0.000 0.542 39 S N 1.233 117.129 115.700 0.326 0.000 2.466 39 S HA 0.113 4.583 4.470 0.000 0.000 0.286 39 S C 1.356 176.020 174.600 0.105 0.000 1.221 39 S CA -0.706 57.711 58.200 0.361 0.000 1.091 39 S CB -1.064 62.396 63.200 0.432 0.000 0.956 39 S HN 0.587 nan 8.310 nan 0.000 0.501 40 I N 3.283 123.840 120.570 -0.021 0.000 3.875 40 I HA 0.419 4.589 4.170 0.000 0.000 0.329 40 I C -0.527 175.598 176.117 0.014 0.000 1.295 40 I CA -0.344 60.938 61.300 -0.031 0.000 1.129 40 I CB 0.330 38.266 38.000 -0.107 0.000 1.008 40 I HN 0.244 nan 8.210 nan 0.000 0.413 41 V N 2.130 122.053 119.914 0.015 0.000 2.417 41 V HA 0.405 4.525 4.120 0.000 0.000 0.291 41 V C -0.390 175.724 176.094 0.034 0.000 1.024 41 V CA -0.413 61.897 62.300 0.017 0.000 0.861 41 V CB 1.701 33.509 31.823 -0.024 0.000 0.985 41 V HN 0.277 nan 8.190 nan 0.000 0.436 42 E N 3.405 123.633 120.200 0.046 0.000 2.185 42 E HA 0.447 4.797 4.350 0.000 0.000 0.261 42 E C -1.413 175.216 176.600 0.049 0.000 0.879 42 E CA -0.498 55.931 56.400 0.048 0.000 0.756 42 E CB 1.851 31.581 29.700 0.051 0.000 1.152 42 E HN 0.615 nan 8.360 nan 0.000 0.416 43 C N 2.183 121.508 119.300 0.041 0.000 2.329 43 C HA 0.369 4.830 4.460 0.000 0.000 0.329 43 C C -0.003 175.009 174.990 0.035 0.000 1.275 43 C CA -0.747 58.294 59.018 0.040 0.000 1.726 43 C CB 0.413 28.171 27.740 0.029 0.000 2.291 43 C HN 0.682 nan 8.230 nan 0.000 0.514 44 D N 3.359 123.779 120.400 0.034 0.000 2.438 44 D HA 0.267 4.907 4.640 0.000 0.000 0.257 44 D C -1.817 174.488 176.300 0.008 0.000 1.148 44 D CA -1.530 52.485 54.000 0.024 0.000 0.902 44 D CB 1.591 42.407 40.800 0.027 0.000 1.062 44 D HN 0.155 nan 8.370 nan 0.000 0.518 45 P HA -0.171 nan 4.420 nan 0.000 0.216 45 P C 1.588 178.872 177.300 -0.027 0.000 1.153 45 P CA 0.775 63.853 63.100 -0.036 0.000 0.858 45 P CB 0.487 32.182 31.700 -0.008 0.000 0.789 46 V N -0.473 119.439 119.914 -0.004 0.000 2.548 46 V HA -0.154 3.966 4.120 0.000 0.000 0.249 46 V C 2.050 178.143 176.094 -0.001 0.000 1.055 46 V CA 1.717 64.017 62.300 -0.001 0.000 1.065 46 V CB -1.049 30.779 31.823 0.007 0.000 0.681 46 V HN 0.109 nan 8.190 nan 0.000 0.462 47 R N -0.181 120.321 120.500 0.004 0.000 2.334 47 R HA 0.194 4.534 4.340 0.000 0.000 0.216 47 R C 0.465 176.774 176.300 0.014 0.000 0.905 47 R CA -0.158 55.946 56.100 0.007 0.000 1.064 47 R CB 0.012 30.318 30.300 0.011 0.000 1.046 47 R HN 0.390 nan 8.270 nan 0.000 0.508 48 K N 1.265 121.670 120.400 0.009 0.000 3.035 48 K HA -0.221 4.099 4.320 0.000 0.000 0.262 48 K C -0.856 175.797 176.600 0.089 0.000 1.024 48 K CA 0.975 57.278 56.287 0.026 0.000 0.748 48 K CB -1.304 31.209 32.500 0.021 0.000 1.247 48 K HN 0.411 nan 8.250 nan 0.000 0.482 49 E N 0.097 120.346 120.200 0.083 0.000 2.244 49 E HA 0.553 4.903 4.350 0.000 0.000 0.266 49 E C -1.140 175.548 176.600 0.146 0.000 0.914 49 E CA -0.970 55.502 56.400 0.121 0.000 0.794 49 E CB 2.814 32.552 29.700 0.064 0.000 1.210 49 E HN 0.034 nan 8.360 nan 0.000 0.414 50 V N 1.487 121.532 119.914 0.219 0.000 2.531 50 V HA 0.481 4.602 4.120 0.000 0.000 0.301 50 V C -1.178 175.035 176.094 0.198 0.000 1.034 50 V CA -0.217 62.199 62.300 0.193 0.000 0.865 50 V CB 1.856 33.810 31.823 0.218 0.000 0.995 50 V HN 0.597 nan 8.190 nan 0.000 0.424 51 S N 4.760 120.535 115.700 0.125 0.000 2.473 51 S HA 0.818 5.288 4.470 0.000 0.000 0.307 51 S C -1.010 173.649 174.600 0.098 0.000 1.094 51 S CA -0.492 57.768 58.200 0.099 0.000 1.070 51 S CB 1.563 64.795 63.200 0.054 0.000 1.019 51 S HN 0.748 nan 8.310 nan 0.000 0.480 52 V N 5.421 125.399 119.914 0.107 0.000 2.495 52 V HA 0.518 4.638 4.120 0.000 0.000 0.298 52 V C 0.280 176.413 176.094 0.065 0.000 1.031 52 V CA -0.921 61.434 62.300 0.091 0.000 0.871 52 V CB 1.553 33.454 31.823 0.131 0.000 0.988 52 V HN 0.827 nan 8.190 nan 0.000 0.432 53 R N 2.447 122.979 120.500 0.054 0.000 2.272 53 R HA 0.198 4.538 4.340 0.000 0.000 0.334 53 R C 1.066 177.398 176.300 0.054 0.000 1.117 53 R CA 0.373 56.508 56.100 0.058 0.000 0.966 53 R CB 0.618 30.965 30.300 0.080 0.000 1.049 53 R HN 0.965 nan 8.270 nan 0.000 0.477 54 T N -0.014 114.571 114.554 0.051 0.000 3.144 54 T HA 0.289 4.639 4.350 0.000 0.000 0.249 54 T C 0.587 175.316 174.700 0.048 0.000 1.089 54 T CA 0.110 62.239 62.100 0.048 0.000 0.989 54 T CB 0.644 69.539 68.868 0.046 0.000 0.992 54 T HN 0.543 nan 8.240 nan 0.000 0.540 55 G N -1.528 107.307 108.800 0.057 0.000 2.489 55 G HA2 0.614 4.574 3.960 0.000 0.000 0.291 55 G HA3 0.614 4.574 3.960 0.000 0.000 0.291 55 G C -0.345 174.594 174.900 0.064 0.000 1.487 55 G CA -0.065 45.069 45.100 0.056 0.000 0.795 55 G HN 1.117 nan 8.290 nan 0.000 0.513 62 S N -0.205 115.509 115.700 0.023 0.000 2.638 62 S HA 0.959 5.429 4.470 0.000 0.000 0.302 62 S C -1.027 173.584 174.600 0.018 0.000 1.096 62 S CA -0.618 57.591 58.200 0.014 0.000 0.953 62 S CB 1.200 64.407 63.200 0.012 0.000 1.107 62 S HN 1.144 nan 8.310 nan 0.000 0.503 63 R N 0.984 121.487 120.500 0.004 0.000 2.712 63 R HA 0.527 4.867 4.340 0.000 0.000 0.272 63 R C -2.033 174.250 176.300 -0.028 0.000 1.032 63 R CA -1.139 54.965 56.100 0.006 0.000 0.874 63 R CB 0.889 31.198 30.300 0.015 0.000 1.256 63 R HN 0.485 nan 8.270 nan 0.000 0.468 64 K N 0.899 121.283 120.400 -0.027 0.000 2.345 64 K HA 0.459 4.779 4.320 0.000 0.000 0.255 64 K C -1.199 175.298 176.600 -0.172 0.000 0.934 64 K CA -0.779 55.425 56.287 -0.137 0.000 0.801 64 K CB 2.711 35.159 32.500 -0.086 0.000 1.137 64 K HN 0.576 nan 8.250 nan 0.000 0.424 65 T N 1.817 116.159 114.554 -0.354 0.000 2.885 65 T HA 0.556 4.906 4.350 0.000 0.000 0.285 65 T C -1.308 173.082 174.700 -0.517 0.000 1.019 65 T CA -0.633 61.327 62.100 -0.233 0.000 1.010 65 T CB 0.596 69.392 68.868 -0.119 0.000 1.022 65 T HN 0.302 nan 8.240 nan 0.000 0.466 66 Y N -0.048 120.213 120.300 -0.064 0.000 2.492 66 Y HA 0.522 5.073 4.550 0.000 0.000 0.346 66 Y C 0.316 176.131 175.900 -0.141 0.000 0.997 66 Y CA -1.035 56.933 58.100 -0.220 0.000 1.025 66 Y CB 1.948 40.280 38.460 -0.213 0.000 1.263 66 Y HN 0.477 nan 8.280 nan 0.000 0.454 67 T N 3.506 117.993 114.554 -0.112 0.000 2.824 67 T HA 0.671 5.021 4.350 0.000 0.000 0.280 67 T C -0.993 173.541 174.700 -0.277 0.000 0.995 67 T CA -0.461 61.605 62.100 -0.057 0.000 1.009 67 T CB 0.390 69.243 68.868 -0.026 0.000 0.955 67 T HN 0.321 nan 8.240 nan 0.000 0.452 68 F N 0.247 120.250 119.950 0.089 0.000 2.654 68 F HA 0.376 4.903 4.527 0.000 0.000 0.334 68 F C 1.472 177.269 175.800 -0.004 0.000 1.078 68 F CA -1.095 56.938 58.000 0.054 0.000 0.986 68 F CB 1.167 40.189 39.000 0.037 0.000 1.362 68 F HN 0.461 nan 8.300 nan 0.000 0.498 69 D N 0.461 120.977 120.400 0.192 0.000 2.218 69 D HA -0.040 4.600 4.640 0.000 0.000 0.204 69 D C 0.157 176.473 176.300 0.027 0.000 0.976 69 D CA 1.779 55.825 54.000 0.077 0.000 0.853 69 D CB 0.241 41.081 40.800 0.067 0.000 0.939 69 D HN 0.266 nan 8.370 nan 0.000 0.481 70 M N -0.523 119.084 119.600 0.012 0.000 2.490 70 M HA 0.255 4.735 4.480 0.000 0.000 0.286 70 M C -1.655 174.474 176.300 -0.286 0.000 1.185 70 M CA -0.546 54.634 55.300 -0.201 0.000 0.912 70 M CB 3.642 36.053 32.600 -0.314 0.000 1.744 70 M HN -0.446 nan 8.290 nan 0.000 0.494 71 V N 2.135 121.776 119.914 -0.454 0.000 2.623 71 V HA 0.599 4.719 4.120 0.000 0.000 0.304 71 V C -1.609 174.182 176.094 -0.504 0.000 1.054 71 V CA -0.540 61.554 62.300 -0.344 0.000 0.882 71 V CB 2.123 33.893 31.823 -0.089 0.000 1.002 71 V HN 0.632 nan 8.190 nan 0.000 0.424 72 F N 2.468 122.418 119.950 -0.000 0.000 2.449 72 F HA 0.756 5.283 4.527 0.000 0.000 0.342 72 F C 0.937 176.733 175.800 -0.007 0.000 1.127 72 F CA -0.567 57.436 58.000 0.004 0.000 0.975 72 F CB 1.847 40.851 39.000 0.007 0.000 1.146 72 F HN 0.594 nan 8.300 nan 0.000 0.444 73 G N 0.881 109.781 108.800 0.165 0.000 2.580 73 G HA2 0.425 4.385 3.960 0.000 0.000 0.278 73 G HA3 0.425 4.385 3.960 0.000 0.000 0.278 73 G C 0.911 175.850 174.900 0.065 0.000 1.212 73 G CA -0.196 44.954 45.100 0.084 0.000 0.939 73 G HN 0.855 nan 8.290 nan 0.000 0.513 74 A N -0.270 122.558 122.820 0.013 0.000 2.032 74 A HA -0.116 4.205 4.320 0.000 0.000 0.221 74 A C 2.560 180.146 177.584 0.003 0.000 1.165 74 A CA 2.759 54.782 52.037 -0.022 0.000 0.645 74 A CB -0.658 18.308 19.000 -0.057 0.000 0.807 74 A HN 1.294 nan 8.150 nan 0.000 0.453 75 S N -1.126 114.594 115.700 0.034 0.000 2.527 75 S HA 0.026 4.496 4.470 0.000 0.000 0.222 75 S C 0.772 175.401 174.600 0.049 0.000 0.985 75 S CA 0.649 58.873 58.200 0.040 0.000 0.921 75 S CB -0.897 62.331 63.200 0.048 0.000 0.772 75 S HN 0.378 nan 8.310 nan 0.000 0.529 76 T N 4.124 118.717 114.554 0.066 0.000 2.871 76 T HA 0.146 4.496 4.350 0.000 0.000 0.296 76 T C 0.102 174.819 174.700 0.029 0.000 0.998 76 T CA 0.242 62.379 62.100 0.061 0.000 1.162 76 T CB 0.277 69.196 68.868 0.085 0.000 0.947 76 T HN 0.225 nan 8.240 nan 0.000 0.536 77 K N 2.907 123.315 120.400 0.013 0.000 2.139 77 K HA 0.278 4.598 4.320 0.000 0.000 0.243 77 K C 1.528 178.118 176.600 -0.016 0.000 0.983 77 K CA -0.856 55.445 56.287 0.023 0.000 0.890 77 K CB 1.008 33.517 32.500 0.014 0.000 1.090 77 K HN 0.484 nan 8.250 nan 0.000 0.445 78 Q N 0.636 120.434 119.800 -0.004 0.000 2.096 78 Q HA -0.208 4.132 4.340 0.000 0.000 0.208 78 Q C 1.840 177.804 176.000 -0.060 0.000 0.993 78 Q CA 1.536 57.301 55.803 -0.062 0.000 0.862 78 Q CB -0.425 28.235 28.738 -0.129 0.000 0.915 78 Q HN 0.545 nan 8.270 nan 0.000 0.416 79 I N 1.924 122.462 120.570 -0.053 0.000 2.264 79 I HA -0.250 3.920 4.170 0.000 0.000 0.248 79 I C 1.314 177.436 176.117 0.009 0.000 1.111 79 I CA 1.563 62.851 61.300 -0.020 0.000 1.382 79 I CB -0.311 37.668 38.000 -0.036 0.000 1.060 79 I HN 0.057 nan 8.210 nan 0.000 0.418 80 D N -0.119 120.261 120.400 -0.034 0.000 2.117 80 D HA -0.135 4.505 4.640 0.000 0.000 0.197 80 D C 2.409 178.613 176.300 -0.160 0.000 0.987 80 D CA 1.552 55.521 54.000 -0.051 0.000 0.829 80 D CB -0.399 40.374 40.800 -0.044 0.000 0.961 80 D HN 0.302 nan 8.370 nan 0.000 0.460 81 V N 0.574 120.324 119.914 -0.273 0.000 2.358 81 V HA -0.255 3.865 4.120 0.000 0.000 0.246 81 V C 2.201 178.208 176.094 -0.146 0.000 1.047 81 V CA 1.294 63.348 62.300 -0.409 0.000 1.035 81 V CB -0.620 30.993 31.823 -0.350 0.000 0.658 81 V HN 0.140 nan 8.190 nan 0.000 0.452 82 Y N 1.357 121.570 120.300 -0.144 0.000 2.089 82 Y HA -0.230 4.320 4.550 0.000 0.000 0.282 82 Y C 2.774 178.645 175.900 -0.048 0.000 1.139 82 Y CA 1.871 59.921 58.100 -0.082 0.000 1.123 82 Y CB -0.260 38.158 38.460 -0.070 0.000 0.980 82 Y HN 0.086 nan 8.280 nan 0.000 0.493 83 R N -0.649 119.900 120.500 0.082 0.000 2.096 83 R HA -0.181 4.159 4.340 0.000 0.000 0.240 83 R C 2.426 178.712 176.300 -0.024 0.000 1.139 83 R CA 1.924 58.042 56.100 0.029 0.000 0.952 83 R CB -0.681 29.659 30.300 0.068 0.000 0.854 83 R HN 0.232 nan 8.270 nan 0.000 0.436 84 S N -0.264 115.443 115.700 0.012 0.000 2.395 84 S HA -0.023 4.447 4.470 0.000 0.000 0.225 84 S C 1.977 176.616 174.600 0.065 0.000 1.027 84 S CA 0.937 59.187 58.200 0.083 0.000 0.965 84 S CB 0.251 63.602 63.200 0.252 0.000 0.812 84 S HN 0.081 nan 8.310 nan 0.000 0.482 85 V N 0.446 120.364 119.914 0.007 0.000 2.599 85 V HA 0.068 4.188 4.120 0.000 0.000 0.237 85 V C 2.168 178.189 176.094 -0.122 0.000 1.081 85 V CA 0.642 62.940 62.300 -0.003 0.000 1.107 85 V CB -0.475 31.373 31.823 0.043 0.000 0.808 85 V HN 0.266 nan 8.190 nan 0.000 0.486 86 V N -0.533 119.224 119.914 -0.262 0.000 2.270 86 V HA -0.289 3.831 4.120 0.000 0.000 0.245 86 V C 2.572 178.364 176.094 -0.503 0.000 1.043 86 V CA 2.119 64.161 62.300 -0.430 0.000 1.014 86 V CB -0.849 30.563 31.823 -0.686 0.000 0.645 86 V HN 0.720 nan 8.190 nan 0.000 0.447 87 C N 1.347 120.261 119.300 -0.643 0.000 2.363 87 C HA -0.161 4.300 4.460 0.000 0.000 0.274 87 C C 0.717 175.593 174.990 -0.190 0.000 1.183 87 C CA 2.268 61.057 59.018 -0.382 0.000 1.771 87 C CB -1.722 25.885 27.740 -0.221 0.000 2.059 87 C HN 0.453 nan 8.230 nan 0.000 0.455 88 P HA -0.098 nan 4.420 nan 0.000 0.215 88 P C 1.562 178.817 177.300 -0.075 0.000 1.157 88 P CA 1.722 64.774 63.100 -0.079 0.000 0.874 88 P CB -0.200 31.465 31.700 -0.058 0.000 0.790 89 I N -1.651 118.861 120.570 -0.096 0.000 2.315 89 I HA -0.201 3.969 4.170 0.000 0.000 0.248 89 I C 2.185 178.264 176.117 -0.064 0.000 1.117 89 I CA 0.895 62.150 61.300 -0.077 0.000 1.404 89 I CB -0.561 37.392 38.000 -0.079 0.000 1.071 89 I HN -0.054 nan 8.210 nan 0.000 0.419 90 L N 0.849 122.016 121.223 -0.094 0.000 2.083 90 L HA -0.223 4.117 4.340 0.000 0.000 0.209 90 L C 1.934 178.777 176.870 -0.045 0.000 1.083 90 L CA 1.973 56.773 54.840 -0.067 0.000 0.752 90 L CB -0.893 41.121 42.059 -0.075 0.000 0.899 90 L HN 0.170 nan 8.230 nan 0.000 0.433 91 D N -0.273 120.100 120.400 -0.044 0.000 2.123 91 D HA -0.185 4.456 4.640 0.000 0.000 0.196 91 D C 2.042 178.355 176.300 0.022 0.000 0.992 91 D CA 1.309 55.297 54.000 -0.020 0.000 0.833 91 D CB 0.006 40.797 40.800 -0.016 0.000 0.954 91 D HN 0.473 nan 8.370 nan 0.000 0.455 92 E N 0.500 120.728 120.200 0.047 0.000 2.058 92 E HA -0.115 4.235 4.350 0.000 0.000 0.194 92 E C 2.484 179.193 176.600 0.182 0.000 0.997 92 E CA 0.494 56.993 56.400 0.165 0.000 0.801 92 E CB -0.335 29.403 29.700 0.064 0.000 0.746 92 E HN 0.188 nan 8.360 nan 0.000 0.450 93 V N 2.036 121.993 119.914 0.070 0.000 2.287 93 V HA -0.244 3.876 4.120 0.000 0.000 0.248 93 V C 2.462 178.554 176.094 -0.003 0.000 1.053 93 V CA 1.540 63.862 62.300 0.037 0.000 1.027 93 V CB -0.508 31.310 31.823 -0.009 0.000 0.646 93 V HN 0.222 nan 8.190 nan 0.000 0.447 94 I N -0.829 119.723 120.570 -0.030 0.000 2.567 94 I HA -0.272 3.899 4.170 0.000 0.000 0.257 94 I C 2.292 178.374 176.117 -0.058 0.000 1.184 94 I CA 1.552 62.812 61.300 -0.066 0.000 1.451 94 I CB -0.256 37.690 38.000 -0.090 0.000 1.089 94 I HN 0.324 nan 8.210 nan 0.000 0.441 95 M N -0.319 119.259 119.600 -0.036 0.000 2.558 95 M HA 0.062 4.542 4.480 0.000 0.000 0.255 95 M C 1.336 177.524 176.300 -0.186 0.000 1.113 95 M CA 0.918 56.162 55.300 -0.094 0.000 1.097 95 M CB 0.315 32.874 32.600 -0.069 0.000 1.426 95 M HN 0.459 nan 8.290 nan 0.000 0.488 96 G N -0.396 108.327 108.800 -0.128 0.000 2.154 96 G HA2 -0.212 3.748 3.960 0.000 0.000 0.186 96 G HA3 -0.212 3.748 3.960 0.000 0.000 0.186 96 G C -0.444 174.382 174.900 -0.122 0.000 1.000 96 G CA -0.664 44.353 45.100 -0.138 0.000 0.664 96 G HN 0.339 nan 8.290 nan 0.000 0.513 97 Y N 0.718 121.000 120.300 -0.031 0.000 2.354 97 Y HA 0.539 5.089 4.550 0.000 0.000 0.322 97 Y C 0.989 176.868 175.900 -0.034 0.000 1.253 97 Y CA -0.746 57.337 58.100 -0.027 0.000 1.272 97 Y CB 0.831 39.276 38.460 -0.026 0.000 1.255 97 Y HN 0.161 nan 8.280 nan 0.000 0.500 98 N N 0.516 119.313 118.700 0.162 0.000 2.456 98 N HA 0.563 5.303 4.740 0.000 0.000 0.288 98 N C -1.591 173.938 175.510 0.031 0.000 1.059 98 N CA -0.337 52.749 53.050 0.059 0.000 0.946 98 N CB 0.755 39.262 38.487 0.034 0.000 1.150 98 N HN 0.373 nan 8.380 nan 0.000 0.479 99 C N 0.923 120.222 119.300 -0.001 0.000 2.797 99 C HA 0.611 5.072 4.460 0.000 0.000 0.306 99 C C -0.295 174.663 174.990 -0.054 0.000 1.207 99 C CA -0.554 58.447 59.018 -0.028 0.000 1.507 99 C CB 1.851 29.573 27.740 -0.029 0.000 2.028 99 C HN 0.590 nan 8.230 nan 0.000 0.475 100 T N 2.411 116.919 114.554 -0.076 0.000 2.912 100 T HA 0.666 5.016 4.350 0.000 0.000 0.299 100 T C -1.061 173.543 174.700 -0.160 0.000 1.052 100 T CA -0.239 61.764 62.100 -0.162 0.000 0.996 100 T CB 1.039 69.765 68.868 -0.238 0.000 1.070 100 T HN 0.484 nan 8.240 nan 0.000 0.465 101 I N 2.891 123.334 120.570 -0.212 0.000 2.447 101 I HA 0.478 4.648 4.170 0.000 0.000 0.287 101 I C -1.121 174.902 176.117 -0.157 0.000 1.023 101 I CA -0.724 60.515 61.300 -0.102 0.000 1.083 101 I CB 1.398 39.378 38.000 -0.032 0.000 1.245 101 I HN 0.481 nan 8.210 nan 0.000 0.434 102 F N 4.145 124.141 119.950 0.076 0.000 2.425 102 F HA 0.720 5.247 4.527 0.000 0.000 0.331 102 F C 0.507 176.374 175.800 0.111 0.000 1.085 102 F CA -0.581 57.481 58.000 0.103 0.000 1.028 102 F CB 1.819 40.895 39.000 0.126 0.000 1.177 102 F HN 0.400 nan 8.300 nan 0.000 0.487 103 A N 3.165 126.185 122.820 0.334 0.000 2.311 103 A HA 0.604 4.924 4.320 0.000 0.000 0.306 103 A C -2.061 175.667 177.584 0.241 0.000 1.189 103 A CA -0.511 51.660 52.037 0.222 0.000 0.791 103 A CB 0.292 19.375 19.000 0.138 0.000 1.172 103 A HN 0.689 nan 8.150 nan 0.000 0.481 104 Y N 1.884 122.228 120.300 0.074 0.000 2.391 104 Y HA 0.662 5.212 4.550 0.000 0.000 0.341 104 Y C 0.206 176.075 175.900 -0.052 0.000 0.965 104 Y CA 0.268 58.367 58.100 -0.002 0.000 1.067 104 Y CB 1.922 40.366 38.460 -0.026 0.000 1.199 104 Y HN 1.287 nan 8.280 nan 0.000 0.450 105 G N 4.502 112.988 108.800 -0.524 0.000 2.321 105 G HA2 0.245 4.205 3.960 0.000 0.000 0.298 105 G HA3 0.245 4.205 3.960 0.000 0.000 0.298 105 G C -1.955 172.737 174.900 -0.346 0.000 1.385 105 G CA -0.947 43.962 45.100 -0.317 0.000 0.856 105 G HN 0.863 nan 8.290 nan 0.000 0.584 106 Q N -0.388 119.279 119.800 -0.223 0.000 2.417 106 Q HA 0.532 4.872 4.340 0.000 0.000 0.241 106 Q C -0.048 175.869 176.000 -0.139 0.000 1.008 106 Q CA -0.025 55.669 55.803 -0.182 0.000 0.901 106 Q CB 0.418 29.082 28.738 -0.123 0.000 1.259 106 Q HN 0.349 nan 8.270 nan 0.000 0.489 107 T N 1.338 115.820 114.554 -0.121 0.000 2.908 107 T HA 0.312 4.662 4.350 0.000 0.000 0.301 107 T C 1.032 175.691 174.700 -0.067 0.000 1.019 107 T CA 1.018 63.066 62.100 -0.087 0.000 1.152 107 T CB 0.144 68.968 68.868 -0.073 0.000 0.966 107 T HN 0.982 nan 8.240 nan 0.000 0.540 108 G N 2.374 111.142 108.800 -0.054 0.000 2.176 108 G HA2 -0.298 3.662 3.960 0.000 0.000 0.232 108 G HA3 -0.298 3.662 3.960 0.000 0.000 0.232 108 G C 0.815 175.676 174.900 -0.066 0.000 0.986 108 G CA 0.516 45.586 45.100 -0.050 0.000 0.643 108 G HN 0.985 nan 8.290 nan 0.000 0.522 109 T N -2.281 112.231 114.554 -0.069 0.000 3.040 109 T HA 0.489 4.839 4.350 0.000 0.000 0.250 109 T C 1.905 176.567 174.700 -0.063 0.000 1.058 109 T CA 1.361 63.413 62.100 -0.079 0.000 0.988 109 T CB 0.768 69.588 68.868 -0.079 0.000 0.993 109 T HN 2.139 nan 8.240 nan 0.000 0.519 110 G N 1.583 110.366 108.800 -0.027 0.000 2.151 110 G HA2 -0.190 3.770 3.960 0.000 0.000 0.156 110 G HA3 -0.190 3.770 3.960 0.000 0.000 0.156 110 G C 0.613 175.572 174.900 0.099 0.000 1.017 110 G CA 0.115 45.240 45.100 0.042 0.000 0.686 110 G HN 0.470 nan 8.290 nan 0.000 0.503 111 K N -0.441 119.990 120.400 0.053 0.000 2.001 111 K HA -0.042 4.278 4.320 0.000 0.000 0.208 111 K C 2.546 179.191 176.600 0.074 0.000 1.048 111 K CA 1.866 58.186 56.287 0.056 0.000 0.932 111 K CB -0.245 32.265 32.500 0.017 0.000 0.715 111 K HN 0.295 nan 8.250 nan 0.000 0.437 112 T N 1.107 115.705 114.554 0.074 0.000 2.821 112 T HA -0.118 4.233 4.350 0.000 0.000 0.267 112 T C 1.476 176.223 174.700 0.078 0.000 1.046 112 T CA 0.918 63.057 62.100 0.065 0.000 1.139 112 T CB -0.309 68.595 68.868 0.061 0.000 0.871 112 T HN 0.170 nan 8.240 nan 0.000 0.454 113 F N 2.121 122.064 119.950 -0.012 0.000 2.126 113 F HA -0.187 4.340 4.527 0.000 0.000 0.299 113 F C 2.369 178.157 175.800 -0.020 0.000 1.096 113 F CA 1.386 59.377 58.000 -0.015 0.000 1.255 113 F CB -0.583 38.405 39.000 -0.020 0.000 0.997 113 F HN 0.069 nan 8.300 nan 0.000 0.479 114 T N 0.684 115.315 114.554 0.127 0.000 2.770 114 T HA -0.123 4.227 4.350 0.000 0.000 0.263 114 T C 1.985 176.656 174.700 -0.047 0.000 1.039 114 T CA 1.506 63.625 62.100 0.030 0.000 1.142 114 T CB -0.117 68.802 68.868 0.085 0.000 0.868 114 T HN 0.123 nan 8.240 nan 0.000 0.435 115 M N 1.039 120.629 119.600 -0.017 0.000 2.200 115 M HA 0.090 4.571 4.480 0.000 0.000 0.265 115 M C 1.875 178.122 176.300 -0.089 0.000 1.066 115 M CA 1.472 56.752 55.300 -0.033 0.000 1.127 115 M CB -0.822 31.780 32.600 0.004 0.000 1.379 115 M HN 0.366 nan 8.290 nan 0.000 0.420 116 E N -0.720 119.419 120.200 -0.102 0.000 2.288 116 E HA 0.370 4.720 4.350 0.000 0.000 0.200 116 E C 0.918 177.413 176.600 -0.176 0.000 0.880 116 E CA 0.406 56.728 56.400 -0.130 0.000 0.971 116 E CB 0.549 30.202 29.700 -0.080 0.000 0.954 116 E HN 0.449 nan 8.360 nan 0.000 0.489 117 G N 1.283 109.932 108.800 -0.253 0.000 2.660 117 G HA2 -0.180 3.780 3.960 0.000 0.000 0.247 117 G HA3 -0.180 3.780 3.960 0.000 0.000 0.247 117 G C -0.846 173.915 174.900 -0.231 0.000 1.328 117 G CA -0.364 44.472 45.100 -0.439 0.000 0.884 117 G HN 0.155 nan 8.290 nan 0.000 0.531 118 E N -0.722 119.354 120.200 -0.207 0.000 2.445 118 E HA 0.635 4.985 4.350 0.000 0.000 0.273 118 E C -0.461 176.142 176.600 0.005 0.000 0.961 118 E CA -1.201 55.187 56.400 -0.021 0.000 0.807 118 E CB 1.322 31.078 29.700 0.094 0.000 1.362 118 E HN 0.424 nan 8.360 nan 0.000 0.453 119 R N 0.596 121.131 120.500 0.059 0.000 2.368 119 R HA 0.424 4.764 4.340 0.000 0.000 0.302 119 R C -0.493 175.857 176.300 0.083 0.000 1.002 119 R CA -0.493 55.650 56.100 0.072 0.000 0.929 119 R CB 1.307 31.667 30.300 0.100 0.000 1.073 119 R HN 0.422 nan 8.270 nan 0.000 0.464 120 S N 3.913 119.671 115.700 0.096 0.000 2.572 120 S HA 0.203 4.673 4.470 0.000 0.000 0.279 120 S C -1.927 172.744 174.600 0.118 0.000 1.341 120 S CA -0.758 57.522 58.200 0.133 0.000 1.043 120 S CB 0.393 63.739 63.200 0.244 0.000 0.887 120 S HN 0.342 nan 8.310 nan 0.000 0.516 121 P HA 0.105 nan 4.420 nan 0.000 0.271 121 P C 0.350 177.679 177.300 0.047 0.000 1.244 121 P CA -0.208 62.931 63.100 0.066 0.000 0.793 121 P CB 0.162 31.896 31.700 0.057 0.000 0.984 122 N N 0.263 118.981 118.700 0.030 0.000 2.693 122 N HA -0.274 4.466 4.740 0.000 0.000 0.249 122 N C -0.684 174.825 175.510 -0.002 0.000 1.119 122 N CA 0.537 53.593 53.050 0.010 0.000 0.717 122 N CB -0.849 37.636 38.487 -0.003 0.000 1.071 122 N HN 0.568 nan 8.380 nan 0.000 0.555 123 E N -1.394 118.815 120.200 0.016 0.000 2.328 123 E HA -0.311 4.039 4.350 0.000 0.000 0.233 123 E C 0.636 177.212 176.600 -0.040 0.000 1.219 123 E CA 0.931 57.335 56.400 0.007 0.000 0.717 123 E CB -1.006 28.695 29.700 0.002 0.000 1.210 123 E HN 0.706 nan 8.360 nan 0.000 0.381 124 E N -0.473 119.689 120.200 -0.063 0.000 2.106 124 E HA -0.133 4.217 4.350 0.000 0.000 0.192 124 E C 0.098 176.449 176.600 -0.416 0.000 0.984 124 E CA 1.076 57.317 56.400 -0.264 0.000 0.806 124 E CB 0.294 29.786 29.700 -0.346 0.000 0.750 124 E HN 0.381 nan 8.360 nan 0.000 0.458 125 Y N -0.496 119.773 120.300 -0.052 0.000 2.602 125 Y HA 0.274 4.824 4.550 0.000 0.000 0.342 125 Y C 0.329 176.165 175.900 -0.106 0.000 1.029 125 Y CA -1.018 57.031 58.100 -0.085 0.000 1.080 125 Y CB 1.560 39.961 38.460 -0.099 0.000 1.284 125 Y HN -0.183 nan 8.280 nan 0.000 0.485 126 T N -1.917 112.652 114.554 0.026 0.000 2.874 126 T HA 0.038 4.388 4.350 0.000 0.000 0.281 126 T C 1.085 175.678 174.700 -0.179 0.000 0.994 126 T CA -0.734 61.308 62.100 -0.097 0.000 1.015 126 T CB 0.648 69.418 68.868 -0.164 0.000 1.028 126 T HN 0.940 nan 8.240 nan 0.000 0.523 127 W N 1.946 123.033 121.300 -0.355 0.000 2.338 127 W HA -0.194 4.466 4.660 0.000 0.000 0.304 127 W C 1.180 177.530 176.519 -0.282 0.000 1.212 127 W CA 1.672 58.783 57.345 -0.389 0.000 1.264 127 W CB -1.088 27.956 29.460 -0.694 0.000 1.142 127 W HN 0.929 nan 8.180 nan 0.000 0.512 128 E N 1.366 120.670 120.200 -1.493 0.000 2.265 128 E HA -0.242 4.108 4.350 0.000 0.000 0.196 128 E C 1.564 177.694 176.600 -0.782 0.000 0.996 128 E CA 1.707 57.198 56.400 -1.514 0.000 0.832 128 E CB -0.545 28.108 29.700 -1.746 0.000 0.756 128 E HN 0.680 nan 8.360 nan 0.000 0.491 129 E N 1.091 120.979 120.200 -0.520 0.000 2.583 129 E HA 0.066 4.416 4.350 0.000 0.000 0.213 129 E C -0.059 176.295 176.600 -0.410 0.000 0.989 129 E CA -0.385 55.800 56.400 -0.358 0.000 0.991 129 E CB 0.242 29.823 29.700 -0.197 0.000 1.040 129 E HN -0.060 nan 8.360 nan 0.000 0.481 130 D N 3.299 123.485 120.400 -0.358 0.000 2.358 130 D HA 0.018 4.658 4.640 0.000 0.000 0.258 130 D C -1.115 174.936 176.300 -0.415 0.000 1.223 130 D CA -2.013 51.740 54.000 -0.411 0.000 0.886 130 D CB 1.534 42.234 40.800 -0.165 0.000 1.120 130 D HN 0.017 nan 8.370 nan 0.000 0.482 131 P HA -0.093 nan 4.420 nan 0.000 0.225 131 P C 1.357 178.530 177.300 -0.210 0.000 1.148 131 P CA 0.584 63.483 63.100 -0.335 0.000 0.779 131 P CB 0.390 31.892 31.700 -0.331 0.000 0.780 132 L N -1.290 119.818 121.223 -0.192 0.000 2.592 132 L HA 0.225 4.565 4.340 0.000 0.000 0.227 132 L C 1.261 177.962 176.870 -0.282 0.000 1.127 132 L CA -0.449 54.288 54.840 -0.171 0.000 0.884 132 L CB -0.436 41.593 42.059 -0.049 0.000 1.065 132 L HN -0.131 nan 8.230 nan 0.000 0.457 133 A N 0.428 123.116 122.820 -0.220 0.000 2.498 133 A HA 0.449 4.770 4.320 0.000 0.000 0.239 133 A C 0.782 178.218 177.584 -0.246 0.000 1.068 133 A CA 0.466 52.393 52.037 -0.184 0.000 0.766 133 A CB 0.147 19.075 19.000 -0.120 0.000 1.003 133 A HN 0.278 nan 8.150 nan 0.000 0.497 134 G N 0.092 108.750 108.800 -0.236 0.000 2.543 134 G HA2 0.428 4.388 3.960 0.000 0.000 0.267 134 G HA3 0.428 4.388 3.960 0.000 0.000 0.267 134 G C 0.974 175.799 174.900 -0.124 0.000 1.406 134 G CA -0.340 44.623 45.100 -0.229 0.000 1.048 134 G HN 0.630 nan 8.290 nan 0.000 0.548 135 I N -0.205 120.327 120.570 -0.065 0.000 2.163 135 I HA -0.178 3.992 4.170 0.000 0.000 0.243 135 I C 2.689 178.808 176.117 0.004 0.000 1.085 135 I CA 1.117 62.440 61.300 0.038 0.000 1.347 135 I CB -0.260 37.762 38.000 0.036 0.000 1.044 135 I HN 0.358 nan 8.210 nan 0.000 0.408 136 I N 1.141 121.641 120.570 -0.116 0.000 2.099 136 I HA -0.221 3.949 4.170 0.000 0.000 0.239 136 I C -0.190 175.832 176.117 -0.157 0.000 1.066 136 I CA 1.705 62.857 61.300 -0.247 0.000 1.324 136 I CB -1.934 35.730 38.000 -0.560 0.000 1.037 136 I HN 0.199 nan 8.210 nan 0.000 0.401 137 P HA -0.167 nan 4.420 nan 0.000 0.216 137 P C 1.482 178.885 177.300 0.172 0.000 1.153 137 P CA 1.671 64.821 63.100 0.083 0.000 0.848 137 P CB -0.183 31.601 31.700 0.140 0.000 0.787 138 R N -0.611 119.874 120.500 -0.025 0.000 2.092 138 R HA -0.041 4.299 4.340 0.000 0.000 0.231 138 R C 2.545 178.775 176.300 -0.117 0.000 1.119 138 R CA 1.852 57.808 56.100 -0.241 0.000 0.970 138 R CB -1.194 28.663 30.300 -0.738 0.000 0.864 138 R HN 0.210 nan 8.270 nan 0.000 0.440 139 T N 1.551 116.164 114.554 0.099 0.000 2.674 139 T HA -0.117 4.233 4.350 0.000 0.000 0.265 139 T C 1.692 176.476 174.700 0.140 0.000 1.039 139 T CA 0.999 63.240 62.100 0.234 0.000 1.150 139 T CB -0.174 68.802 68.868 0.180 0.000 0.864 139 T HN -0.020 nan 8.240 nan 0.000 0.427 140 L N 0.695 122.007 121.223 0.148 0.000 2.013 140 L HA -0.104 4.236 4.340 0.000 0.000 0.212 140 L C 2.311 179.366 176.870 0.309 0.000 1.073 140 L CA 1.845 56.801 54.840 0.193 0.000 0.753 140 L CB -1.345 40.869 42.059 0.258 0.000 0.890 140 L HN 0.407 nan 8.230 nan 0.000 0.432 141 H N -1.034 118.231 119.070 0.325 0.000 2.353 141 H HA -0.138 4.418 4.556 0.000 0.000 0.300 141 H C 2.106 177.555 175.328 0.202 0.000 1.090 141 H CA 1.602 57.855 56.048 0.342 0.000 1.327 141 H CB 0.239 30.086 29.762 0.142 0.000 1.383 141 H HN 0.266 nan 8.280 nan 0.000 0.508 142 Q N 0.092 119.913 119.800 0.036 0.000 2.224 142 Q HA -0.055 4.285 4.340 0.000 0.000 0.203 142 Q C 2.634 178.584 176.000 -0.084 0.000 0.970 142 Q CA 0.985 56.770 55.803 -0.030 0.000 0.865 142 Q CB -0.051 28.765 28.738 0.130 0.000 0.922 142 Q HN 0.611 nan 8.270 nan 0.000 0.445 143 I N -0.124 120.360 120.570 -0.143 0.000 2.163 143 I HA -0.272 3.898 4.170 0.000 0.000 0.243 143 I C 1.730 177.610 176.117 -0.395 0.000 1.085 143 I CA 1.191 62.297 61.300 -0.324 0.000 1.347 143 I CB -0.357 37.360 38.000 -0.472 0.000 1.044 143 I HN 0.058 nan 8.210 nan 0.000 0.408 144 F N 0.960 120.881 119.950 -0.047 0.000 2.234 144 F HA -0.148 4.379 4.527 0.000 0.000 0.299 144 F C 2.589 178.358 175.800 -0.052 0.000 1.087 144 F CA 1.031 59.050 58.000 0.031 0.000 1.340 144 F CB -0.535 38.524 39.000 0.098 0.000 1.031 144 F HN 0.054 nan 8.300 nan 0.000 0.500 145 E N 0.595 120.796 120.200 0.002 0.000 2.046 145 E HA -0.132 4.218 4.350 0.000 0.000 0.190 145 E C 2.060 178.636 176.600 -0.040 0.000 0.982 145 E CA 0.958 57.334 56.400 -0.040 0.000 0.800 145 E CB -0.367 29.265 29.700 -0.113 0.000 0.756 145 E HN 0.415 nan 8.360 nan 0.000 0.449 146 K N 0.443 120.792 120.400 -0.085 0.000 2.211 146 K HA 0.023 4.343 4.320 0.000 0.000 0.203 146 K C 1.434 177.952 176.600 -0.136 0.000 1.050 146 K CA 0.588 56.817 56.287 -0.096 0.000 0.945 146 K CB 0.095 32.532 32.500 -0.105 0.000 0.732 146 K HN 0.050 nan 8.250 nan 0.000 0.451 147 L N 0.772 121.855 121.223 -0.234 0.000 3.034 147 L HA 0.131 4.471 4.340 0.000 0.000 0.245 147 L C 0.976 177.837 176.870 -0.015 0.000 1.295 147 L CA -0.122 54.532 54.840 -0.309 0.000 1.068 147 L CB 0.511 41.973 42.059 -0.996 0.000 1.426 147 L HN 0.042 nan 8.230 nan 0.000 0.531 148 T N -1.096 113.493 114.554 0.059 0.000 3.033 148 T HA 0.017 4.367 4.350 0.000 0.000 0.248 148 T C 1.085 175.856 174.700 0.118 0.000 1.040 148 T CA 0.846 63.038 62.100 0.153 0.000 1.133 148 T CB 0.362 69.307 68.868 0.128 0.000 0.895 148 T HN 0.289 nan 8.240 nan 0.000 0.465 149 D N 0.626 121.068 120.400 0.070 0.000 2.473 149 D HA 0.102 4.742 4.640 0.000 0.000 0.230 149 D C 1.513 177.841 176.300 0.046 0.000 1.097 149 D CA -0.021 54.013 54.000 0.056 0.000 0.861 149 D CB -0.200 40.623 40.800 0.039 0.000 1.114 149 D HN 0.390 nan 8.370 nan 0.000 0.500 150 N N 1.777 120.497 118.700 0.033 0.000 2.165 150 N HA -0.154 4.586 4.740 0.000 0.000 0.230 150 N C 1.618 177.148 175.510 0.034 0.000 1.216 150 N CA 1.329 54.392 53.050 0.021 0.000 0.896 150 N CB -0.910 37.576 38.487 -0.000 0.000 0.921 150 N HN 0.050 nan 8.380 nan 0.000 0.376 151 G N -1.426 107.392 108.800 0.030 0.000 2.707 151 G HA2 0.261 4.221 3.960 0.000 0.000 0.192 151 G HA3 0.261 4.221 3.960 0.000 0.000 0.192 151 G C -0.169 174.773 174.900 0.071 0.000 1.471 151 G CA 2.165 47.290 45.100 0.041 0.000 0.865 151 G HN 0.874 nan 8.290 nan 0.000 0.529 152 T N -2.140 112.478 114.554 0.106 0.000 2.638 152 T HA 0.283 4.633 4.350 0.000 0.000 0.259 152 T C -2.009 172.819 174.700 0.214 0.000 1.878 152 T CA -0.083 62.126 62.100 0.181 0.000 0.988 152 T CB -0.013 68.934 68.868 0.132 0.000 2.176 152 T HN 0.727 nan 8.240 nan 0.000 0.475 153 E N 0.087 120.429 120.200 0.237 0.000 7.068 153 E HA -0.083 4.267 4.350 0.000 0.000 0.216 153 E C -1.145 175.625 176.600 0.283 0.000 1.080 153 E CA 1.248 57.743 56.400 0.158 0.000 1.549 153 E CB -1.404 28.357 29.700 0.101 0.000 0.929 153 E HN 0.897 nan 8.360 nan 0.000 0.281 154 F N -0.972 119.022 119.950 0.074 0.000 2.741 154 F HA 0.705 5.232 4.527 0.000 0.000 0.311 154 F C -0.900 174.966 175.800 0.109 0.000 1.149 154 F CA -0.325 57.722 58.000 0.078 0.000 0.930 154 F CB 1.312 40.338 39.000 0.043 0.000 1.312 154 F HN 0.197 nan 8.300 nan 0.000 0.450 155 S N 0.937 116.767 115.700 0.216 0.000 2.540 155 S HA 0.866 5.336 4.470 0.000 0.000 0.275 155 S C -1.865 172.874 174.600 0.232 0.000 1.123 155 S CA -0.738 57.542 58.200 0.134 0.000 0.907 155 S CB 1.632 64.911 63.200 0.132 0.000 1.081 155 S HN 0.919 nan 8.310 nan 0.000 0.476 156 V N 2.795 122.822 119.914 0.188 0.000 2.495 156 V HA 0.687 4.807 4.120 0.000 0.000 0.298 156 V C -0.463 175.683 176.094 0.087 0.000 1.031 156 V CA -0.694 61.684 62.300 0.130 0.000 0.871 156 V CB 1.546 33.437 31.823 0.113 0.000 0.988 156 V HN 1.064 nan 8.190 nan 0.000 0.432 157 K N 3.902 124.331 120.400 0.049 0.000 2.427 157 K HA 0.883 5.203 4.320 0.000 0.000 0.252 157 K C -1.156 175.433 176.600 -0.019 0.000 0.931 157 K CA -0.777 55.522 56.287 0.019 0.000 0.793 157 K CB 2.492 35.016 32.500 0.040 0.000 1.211 157 K HN 0.497 nan 8.250 nan 0.000 0.426 158 V N -1.048 118.832 119.914 -0.058 0.000 2.960 158 V HA 0.837 4.958 4.120 0.000 0.000 0.315 158 V C -0.654 175.274 176.094 -0.277 0.000 1.087 158 V CA -0.552 61.637 62.300 -0.185 0.000 0.982 158 V CB 1.476 33.201 31.823 -0.162 0.000 1.039 158 V HN 1.031 nan 8.190 nan 0.000 0.437 159 S N 2.972 118.404 115.700 -0.446 0.000 2.541 159 S HA 0.809 5.279 4.470 0.000 0.000 0.271 159 S C -1.371 172.934 174.600 -0.493 0.000 1.133 159 S CA -0.686 57.308 58.200 -0.343 0.000 0.876 159 S CB 1.794 64.886 63.200 -0.181 0.000 1.105 159 S HN 1.651 nan 8.310 nan 0.000 0.470 160 L N 3.360 124.402 121.223 -0.300 0.000 2.427 160 L HA 0.662 5.002 4.340 0.000 0.000 0.264 160 L C -1.164 175.695 176.870 -0.017 0.000 0.989 160 L CA -0.724 54.009 54.840 -0.179 0.000 0.865 160 L CB 1.059 43.068 42.059 -0.083 0.000 1.209 160 L HN 0.901 nan 8.230 nan 0.000 0.430 161 L N 1.475 122.710 121.223 0.020 0.000 2.334 161 L HA 0.819 5.159 4.340 0.000 0.000 0.276 161 L C -0.781 176.177 176.870 0.147 0.000 1.014 161 L CA -0.410 54.480 54.840 0.083 0.000 0.815 161 L CB 1.896 43.987 42.059 0.053 0.000 1.268 161 L HN 0.511 nan 8.230 nan 0.000 0.428 162 E N 4.181 124.520 120.200 0.231 0.000 2.238 162 E HA 0.576 4.926 4.350 0.000 0.000 0.267 162 E C -1.206 175.605 176.600 0.350 0.000 0.887 162 E CA -0.746 55.821 56.400 0.278 0.000 0.769 162 E CB 3.174 33.070 29.700 0.326 0.000 1.187 162 E HN 0.592 nan 8.360 nan 0.000 0.416 163 I N 2.425 123.174 120.570 0.299 0.000 2.378 163 I HA 0.329 4.499 4.170 0.000 0.000 0.291 163 I C -1.114 175.201 176.117 0.331 0.000 0.992 163 I CA -0.905 60.581 61.300 0.310 0.000 1.154 163 I CB 0.863 39.013 38.000 0.251 0.000 1.315 163 I HN 0.486 nan 8.210 nan 0.000 0.448 164 Y N 6.597 127.062 120.300 0.276 0.000 2.361 164 Y HA 0.266 4.816 4.550 0.000 0.000 0.328 164 Y C 0.347 176.376 175.900 0.214 0.000 1.044 164 Y CA -1.058 57.146 58.100 0.174 0.000 1.085 164 Y CB 1.137 39.690 38.460 0.155 0.000 1.194 164 Y HN 0.730 nan 8.280 nan 0.000 0.438 165 N N 3.733 122.244 118.700 -0.316 0.000 2.735 165 N HA -0.224 4.517 4.740 0.000 0.000 0.248 165 N C -0.385 175.144 175.510 0.031 0.000 1.083 165 N CA 1.621 54.576 53.050 -0.158 0.000 0.703 165 N CB -0.640 37.809 38.487 -0.063 0.000 1.005 165 N HN 0.810 nan 8.380 nan 0.000 0.550 166 E N -2.578 117.651 120.200 0.047 0.000 2.971 166 E HA -0.241 4.109 4.350 0.000 0.000 0.278 166 E C -0.723 175.900 176.600 0.039 0.000 1.009 166 E CA 1.337 57.766 56.400 0.047 0.000 0.862 166 E CB -1.099 28.612 29.700 0.018 0.000 1.436 166 E HN 0.702 nan 8.360 nan 0.000 0.434 167 E N -0.232 120.018 120.200 0.084 0.000 2.227 167 E HA 0.480 4.830 4.350 0.000 0.000 0.268 167 E C -0.079 176.422 176.600 -0.166 0.000 0.907 167 E CA -1.064 55.297 56.400 -0.066 0.000 0.786 167 E CB 1.341 31.004 29.700 -0.062 0.000 1.191 167 E HN -0.096 nan 8.360 nan 0.000 0.411 168 L N 2.608 123.618 121.223 -0.356 0.000 2.282 168 L HA 0.438 4.778 4.340 0.000 0.000 0.288 168 L C -0.637 175.928 176.870 -0.509 0.000 1.033 168 L CA -0.247 54.437 54.840 -0.260 0.000 0.807 168 L CB 0.144 42.131 42.059 -0.120 0.000 1.209 168 L HN 0.363 nan 8.230 nan 0.000 0.423 169 F N 1.356 121.369 119.950 0.105 0.000 2.495 169 F HA 0.358 4.886 4.527 0.000 0.000 0.327 169 F C 0.363 176.201 175.800 0.064 0.000 1.103 169 F CA -0.914 57.138 58.000 0.087 0.000 0.949 169 F CB 1.654 40.725 39.000 0.119 0.000 1.142 169 F HN 0.346 nan 8.300 nan 0.000 0.457 170 D N 3.160 123.670 120.400 0.182 0.000 2.359 170 D HA 0.213 4.853 4.640 0.000 0.000 0.230 170 D C 0.222 176.580 176.300 0.096 0.000 1.118 170 D CA -0.133 53.927 54.000 0.100 0.000 0.844 170 D CB 1.316 42.147 40.800 0.050 0.000 1.059 170 D HN 0.393 nan 8.370 nan 0.000 0.493 171 L N 3.986 125.257 121.223 0.079 0.000 2.591 171 L HA 0.094 4.434 4.340 0.000 0.000 0.228 171 L C 1.438 178.316 176.870 0.013 0.000 1.133 171 L CA 0.372 55.242 54.840 0.050 0.000 0.880 171 L CB 0.034 42.134 42.059 0.069 0.000 1.033 171 L HN 0.434 nan 8.230 nan 0.000 0.450 172 L N -1.575 119.647 121.223 -0.002 0.000 2.766 172 L HA 0.246 4.586 4.340 0.000 0.000 0.242 172 L C 0.668 177.527 176.870 -0.018 0.000 1.136 172 L CA 0.145 54.971 54.840 -0.023 0.000 0.933 172 L CB -0.508 41.518 42.059 -0.055 0.000 1.241 172 L HN 0.201 nan 8.230 nan 0.000 0.522 173 N N 1.217 119.914 118.700 -0.004 0.000 2.458 173 N HA 0.114 4.854 4.740 0.000 0.000 0.270 173 N C -1.619 173.888 175.510 -0.005 0.000 1.102 173 N CA -0.936 52.113 53.050 -0.003 0.000 0.967 173 N CB 1.530 40.022 38.487 0.008 0.000 1.078 173 N HN -0.062 nan 8.380 nan 0.000 0.471 174 P HA 0.059 nan 4.420 nan 0.000 0.228 174 P C 0.024 177.321 177.300 -0.005 0.000 1.166 174 P CA 0.449 63.543 63.100 -0.009 0.000 0.812 174 P CB 0.421 32.115 31.700 -0.010 0.000 0.857 175 S N -0.532 115.167 115.700 -0.002 0.000 2.679 175 S HA 0.231 4.701 4.470 0.000 0.000 0.233 175 S C 0.619 175.221 174.600 0.003 0.000 0.951 175 S CA -0.098 58.102 58.200 0.000 0.000 0.973 175 S CB -0.427 62.773 63.200 0.001 0.000 0.778 175 S HN 0.113 nan 8.310 nan 0.000 0.477 176 S N 1.488 117.191 115.700 0.005 0.000 2.537 176 S HA 0.331 4.801 4.470 0.000 0.000 0.270 176 S C -1.855 172.753 174.600 0.012 0.000 1.142 176 S CA -0.881 57.326 58.200 0.011 0.000 0.870 176 S CB 1.504 64.715 63.200 0.017 0.000 1.112 176 S HN 0.328 nan 8.310 nan 0.000 0.466 177 D N 2.582 122.992 120.400 0.016 0.000 2.390 177 D HA 0.114 4.754 4.640 0.000 0.000 0.249 177 D C 1.328 177.649 176.300 0.036 0.000 1.144 177 D CA -0.151 53.857 54.000 0.013 0.000 0.880 177 D CB 1.209 42.017 40.800 0.012 0.000 1.182 177 D HN 0.220 nan 8.370 nan 0.000 0.451 178 V N 3.459 123.383 119.914 0.017 0.000 2.527 178 V HA -0.231 3.889 4.120 0.000 0.000 0.255 178 V C 1.924 178.113 176.094 0.158 0.000 1.081 178 V CA 2.522 64.850 62.300 0.046 0.000 1.092 178 V CB -0.554 31.231 31.823 -0.063 0.000 0.673 178 V HN 0.744 nan 8.190 nan 0.000 0.470 179 S N -0.432 115.330 115.700 0.104 0.000 2.603 179 S HA 0.001 4.471 4.470 0.000 0.000 0.229 179 S C 0.694 175.434 174.600 0.233 0.000 0.972 179 S CA -0.081 58.236 58.200 0.196 0.000 0.935 179 S CB -0.500 62.743 63.200 0.072 0.000 0.769 179 S HN 0.734 nan 8.310 nan 0.000 0.536 180 E N 3.684 123.978 120.200 0.157 0.000 2.070 180 E HA 0.090 4.440 4.350 0.000 0.000 0.282 180 E C 0.065 176.674 176.600 0.015 0.000 1.104 180 E CA -0.256 56.190 56.400 0.076 0.000 0.876 180 E CB 0.422 30.150 29.700 0.047 0.000 1.055 180 E HN 0.491 nan 8.360 nan 0.000 0.401 181 R N 3.089 123.541 120.500 -0.080 0.000 2.539 181 R HA 0.336 4.676 4.340 0.000 0.000 0.275 181 R C 0.136 176.337 176.300 -0.165 0.000 1.077 181 R CA -0.390 55.537 56.100 -0.288 0.000 1.097 181 R CB 0.431 30.520 30.300 -0.352 0.000 1.018 181 R HN 0.313 nan 8.270 nan 0.000 0.483 182 L N 0.805 121.916 121.223 -0.186 0.000 2.360 182 L HA 0.430 4.770 4.340 0.000 0.000 0.271 182 L C 0.777 177.589 176.870 -0.095 0.000 1.057 182 L CA -0.733 54.054 54.840 -0.088 0.000 0.803 182 L CB 1.252 43.277 42.059 -0.056 0.000 1.207 182 L HN 0.771 nan 8.230 nan 0.000 0.445 183 Q N 3.048 122.821 119.800 -0.045 0.000 2.309 183 Q HA 0.710 5.050 4.340 0.000 0.000 0.264 183 Q C -0.639 175.270 176.000 -0.151 0.000 1.008 183 Q CA -0.832 54.886 55.803 -0.141 0.000 0.853 183 Q CB 2.163 30.817 28.738 -0.139 0.000 1.314 183 Q HN 0.708 nan 8.270 nan 0.000 0.448 184 M N 0.383 119.788 119.600 -0.324 0.000 2.508 184 M HA 0.978 5.458 4.480 0.000 0.000 0.327 184 M C -1.586 174.443 176.300 -0.452 0.000 1.160 184 M CA -0.598 54.589 55.300 -0.188 0.000 0.980 184 M CB 1.622 34.170 32.600 -0.086 0.000 1.693 184 M HN 0.465 nan 8.290 nan 0.000 0.452 185 F N -0.765 119.181 119.950 -0.007 0.000 2.629 185 F HA 0.503 5.030 4.527 0.000 0.000 0.316 185 F C -0.237 175.562 175.800 -0.003 0.000 1.081 185 F CA -0.838 57.160 58.000 -0.004 0.000 0.954 185 F CB 1.202 40.200 39.000 -0.004 0.000 1.337 185 F HN 0.573 nan 8.300 nan 0.000 0.474 186 D N 0.688 121.203 120.400 0.192 0.000 2.382 186 D HA 0.028 4.668 4.640 0.000 0.000 0.245 186 D C -0.786 175.576 176.300 0.102 0.000 1.120 186 D CA 0.220 54.283 54.000 0.106 0.000 0.890 186 D CB 1.084 41.930 40.800 0.077 0.000 1.201 186 D HN 0.407 nan 8.370 nan 0.000 0.433 187 D N 2.249 122.686 120.400 0.062 0.000 2.352 187 D HA 0.068 4.708 4.640 0.000 0.000 0.245 187 D C -1.400 174.915 176.300 0.026 0.000 1.224 187 D CA -1.998 52.026 54.000 0.040 0.000 0.879 187 D CB 1.201 42.018 40.800 0.027 0.000 1.057 187 D HN 0.038 nan 8.370 nan 0.000 0.491 188 P HA -0.159 nan 4.420 nan 0.000 0.220 188 P C 0.722 178.026 177.300 0.007 0.000 1.144 188 P CA 0.784 63.891 63.100 0.012 0.000 0.800 188 P CB 0.307 32.008 31.700 0.001 0.000 0.772 189 R N -1.383 119.120 120.500 0.004 0.000 2.320 189 R HA 0.161 4.501 4.340 0.000 0.000 0.211 189 R C 0.775 177.079 176.300 0.005 0.000 0.931 189 R CA 0.009 56.111 56.100 0.003 0.000 1.071 189 R CB -0.081 30.219 30.300 0.000 0.000 1.025 189 R HN 0.269 nan 8.270 nan 0.000 0.495 190 N N -0.286 118.419 118.700 0.008 0.000 2.761 190 N HA 0.318 5.058 4.740 0.000 0.000 0.246 190 N C 1.026 176.540 175.510 0.006 0.000 1.512 190 N CA 0.676 53.729 53.050 0.006 0.000 0.949 190 N CB 0.302 38.792 38.487 0.005 0.000 1.818 190 N HN -0.057 nan 8.380 nan 0.000 0.380 191 K N -1.272 119.130 120.400 0.004 0.000 1.386 191 K HA 0.213 4.533 4.320 0.000 0.000 0.084 191 K C 1.236 177.834 176.600 -0.004 0.000 2.391 191 K CA 0.913 57.203 56.287 0.006 0.000 1.047 191 K CB -0.995 31.509 32.500 0.006 0.000 2.660 191 K HN 0.497 nan 8.250 nan 0.000 0.355 192 R N 1.195 121.681 120.500 -0.024 0.000 2.476 192 R HA 0.617 4.957 4.340 0.000 0.000 0.276 192 R C 1.140 177.405 176.300 -0.058 0.000 0.941 192 R CA 0.927 56.990 56.100 -0.062 0.000 1.088 192 R CB 0.407 30.649 30.300 -0.097 0.000 1.216 192 R HN 1.253 nan 8.270 nan 0.000 0.533 193 G N -0.143 108.642 108.800 -0.025 0.000 2.441 193 G HA2 0.608 4.568 3.960 0.000 0.000 0.334 193 G HA3 0.608 4.568 3.960 0.000 0.000 0.334 193 G C -0.248 174.657 174.900 0.009 0.000 1.161 193 G CA 0.245 45.338 45.100 -0.013 0.000 0.935 193 G HN 0.949 nan 8.290 nan 0.000 0.488 194 V N -1.588 118.337 119.914 0.018 0.000 3.102 194 V HA 0.763 4.883 4.120 0.000 0.000 0.312 194 V C -1.016 175.115 176.094 0.062 0.000 1.135 194 V CA -1.295 61.033 62.300 0.046 0.000 1.022 194 V CB 2.102 33.946 31.823 0.034 0.000 1.056 194 V HN 0.539 nan 8.190 nan 0.000 0.436 195 I N 3.549 124.187 120.570 0.113 0.000 2.406 195 I HA 0.468 4.638 4.170 0.000 0.000 0.290 195 I C -0.570 175.648 176.117 0.168 0.000 0.999 195 I CA -0.803 60.567 61.300 0.117 0.000 1.124 195 I CB 1.656 39.716 38.000 0.101 0.000 1.289 195 I HN 0.504 nan 8.210 nan 0.000 0.441 196 I N 5.688 126.319 120.570 0.103 0.000 2.276 196 I HA 0.184 4.354 4.170 0.000 0.000 0.290 196 I C 0.759 176.939 176.117 0.105 0.000 1.109 196 I CA -0.664 60.693 61.300 0.096 0.000 1.229 196 I CB -0.043 37.982 38.000 0.042 0.000 1.452 196 I HN 0.531 nan 8.210 nan 0.000 0.497 197 K N 4.707 125.219 120.400 0.188 0.000 2.453 197 K HA 0.206 4.526 4.320 0.000 0.000 0.280 197 K C 1.181 177.829 176.600 0.080 0.000 1.045 197 K CA 1.098 57.468 56.287 0.139 0.000 1.059 197 K CB 0.198 32.849 32.500 0.250 0.000 0.901 197 K HN 0.892 nan 8.250 nan 0.000 0.475 198 G N 3.146 111.970 108.800 0.041 0.000 2.175 198 G HA2 -0.256 3.704 3.960 0.000 0.000 0.244 198 G HA3 -0.256 3.704 3.960 0.000 0.000 0.244 198 G C -0.228 174.681 174.900 0.016 0.000 0.982 198 G CA 0.035 45.150 45.100 0.025 0.000 0.641 198 G HN 0.588 nan 8.290 nan 0.000 0.527 199 L N 2.144 123.376 121.223 0.015 0.000 2.477 199 L HA 0.468 4.808 4.340 0.000 0.000 0.272 199 L C 0.370 177.236 176.870 -0.007 0.000 1.157 199 L CA -0.445 54.397 54.840 0.003 0.000 0.889 199 L CB 0.361 42.421 42.059 0.002 0.000 1.158 199 L HN 0.173 nan 8.230 nan 0.000 0.473 200 E N 5.210 125.401 120.200 -0.014 0.000 2.257 200 E HA 0.112 4.462 4.350 0.000 0.000 0.278 200 E C -0.627 175.948 176.600 -0.041 0.000 1.049 200 E CA 0.157 56.544 56.400 -0.022 0.000 0.876 200 E CB 0.477 30.164 29.700 -0.021 0.000 1.035 200 E HN 0.563 nan 8.360 nan 0.000 0.419 201 E N 3.332 123.512 120.200 -0.033 0.000 2.114 201 E HA 0.336 4.686 4.350 0.000 0.000 0.266 201 E C -0.143 176.434 176.600 -0.038 0.000 0.896 201 E CA -0.336 56.040 56.400 -0.041 0.000 0.750 201 E CB 1.218 30.908 29.700 -0.016 0.000 1.121 201 E HN 0.350 nan 8.360 nan 0.000 0.413 202 I N 2.420 122.957 120.570 -0.055 0.000 2.365 202 I HA 0.151 4.321 4.170 0.000 0.000 0.291 202 I C 0.342 176.424 176.117 -0.057 0.000 1.004 202 I CA -0.507 60.763 61.300 -0.049 0.000 1.311 202 I CB 1.399 39.370 38.000 -0.048 0.000 1.401 202 I HN 0.327 nan 8.210 nan 0.000 0.491 203 T N 6.028 120.521 114.554 -0.100 0.000 2.761 203 T HA 0.206 4.556 4.350 0.000 0.000 0.296 203 T C 0.151 174.672 174.700 -0.300 0.000 0.934 203 T CA -0.307 61.678 62.100 -0.192 0.000 1.091 203 T CB 0.726 69.418 68.868 -0.295 0.000 0.896 203 T HN 0.260 nan 8.240 nan 0.000 0.515 204 V N 6.378 126.227 119.914 -0.108 0.000 2.284 204 V HA 0.126 4.246 4.120 0.000 0.000 0.260 204 V C 1.323 177.464 176.094 0.078 0.000 1.084 204 V CA -0.600 61.721 62.300 0.035 0.000 0.894 204 V CB -0.047 31.956 31.823 0.300 0.000 1.119 204 V HN 0.921 nan 8.190 nan 0.000 0.484 205 H N 3.752 122.881 119.070 0.097 0.000 2.387 205 H HA -0.051 4.505 4.556 0.000 0.000 0.299 205 H C 0.808 176.078 175.328 -0.095 0.000 1.090 205 H CA 1.809 57.871 56.048 0.023 0.000 1.332 205 H CB 0.280 30.032 29.762 -0.017 0.000 1.386 205 H HN 0.821 nan 8.280 nan 0.000 0.516 206 N N -1.179 117.405 118.700 -0.192 0.000 2.927 206 N HA 0.061 4.801 4.740 0.000 0.000 0.248 206 N C 0.470 175.499 175.510 -0.801 0.000 1.443 206 N CA -0.653 51.990 53.050 -0.678 0.000 0.870 206 N CB 1.186 39.512 38.487 -0.268 0.000 1.444 206 N HN -0.081 nan 8.380 nan 0.000 0.519 207 K N -0.927 118.911 120.400 -0.936 0.000 2.218 207 K HA -0.183 4.137 4.320 0.000 0.000 0.205 207 K C -0.184 176.524 176.600 0.180 0.000 1.046 207 K CA 1.662 57.853 56.287 -0.160 0.000 0.933 207 K CB -0.309 32.283 32.500 0.153 0.000 0.728 207 K HN 0.477 nan 8.250 nan 0.000 0.454 208 D N 1.705 122.141 120.400 0.060 0.000 2.371 208 D HA -0.098 4.542 4.640 0.000 0.000 0.221 208 D C 0.925 177.297 176.300 0.120 0.000 0.986 208 D CA 1.025 55.112 54.000 0.146 0.000 0.899 208 D CB 0.193 41.042 40.800 0.081 0.000 0.902 208 D HN 0.731 nan 8.370 nan 0.000 0.530 209 E N -0.297 119.942 120.200 0.065 0.000 2.538 209 E HA 0.088 4.438 4.350 0.000 0.000 0.207 209 E C 1.582 178.189 176.600 0.011 0.000 1.002 209 E CA -0.027 56.400 56.400 0.045 0.000 0.952 209 E CB 0.360 30.091 29.700 0.052 0.000 1.031 209 E HN -0.073 nan 8.360 nan 0.000 0.476 210 V N 0.957 120.879 119.914 0.013 0.000 2.244 210 V HA -0.289 3.831 4.120 0.000 0.000 0.244 210 V C 2.076 177.986 176.094 -0.307 0.000 1.042 210 V CA 2.073 64.323 62.300 -0.083 0.000 1.006 210 V CB -0.678 31.107 31.823 -0.064 0.000 0.641 210 V HN 0.370 nan 8.190 nan 0.000 0.446 211 Y N 1.200 121.049 120.300 -0.750 0.000 2.114 211 Y HA -0.386 4.164 4.550 0.000 0.000 0.282 211 Y C 2.934 178.624 175.900 -0.349 0.000 1.165 211 Y CA 2.417 60.039 58.100 -0.796 0.000 1.148 211 Y CB -0.154 37.683 38.460 -1.037 0.000 0.972 211 Y HN 0.474 nan 8.280 nan 0.000 0.504 212 Q N -0.107 119.536 119.800 -0.262 0.000 2.135 212 Q HA -0.222 4.118 4.340 0.000 0.000 0.204 212 Q C 2.057 177.922 176.000 -0.225 0.000 0.981 212 Q CA 2.286 57.953 55.803 -0.227 0.000 0.856 212 Q CB -0.759 27.932 28.738 -0.079 0.000 0.902 212 Q HN 0.610 nan 8.270 nan 0.000 0.425 213 I N 0.967 121.435 120.570 -0.170 0.000 2.286 213 I HA -0.256 3.914 4.170 0.000 0.000 0.248 213 I C 2.364 178.407 176.117 -0.123 0.000 1.115 213 I CA 0.979 62.218 61.300 -0.101 0.000 1.392 213 I CB -0.250 37.733 38.000 -0.029 0.000 1.065 213 I HN 0.213 nan 8.210 nan 0.000 0.418 214 L N 0.241 121.327 121.223 -0.228 0.000 2.056 214 L HA -0.170 4.170 4.340 0.000 0.000 0.207 214 L C 2.491 179.187 176.870 -0.289 0.000 1.078 214 L CA 1.393 56.096 54.840 -0.229 0.000 0.749 214 L CB -0.653 41.210 42.059 -0.328 0.000 0.901 214 L HN 0.263 nan 8.230 nan 0.000 0.433 215 E N 0.683 120.603 120.200 -0.467 0.000 2.077 215 E HA -0.247 4.104 4.350 0.000 0.000 0.193 215 E C 2.521 179.009 176.600 -0.187 0.000 0.989 215 E CA 1.635 57.819 56.400 -0.361 0.000 0.800 215 E CB -0.170 29.288 29.700 -0.404 0.000 0.746 215 E HN 0.511 nan 8.360 nan 0.000 0.452 216 K N 1.110 121.417 120.400 -0.155 0.000 2.057 216 K HA -0.070 4.250 4.320 0.000 0.000 0.207 216 K C 2.258 178.819 176.600 -0.066 0.000 1.049 216 K CA 1.512 57.744 56.287 -0.091 0.000 0.931 216 K CB -1.617 30.839 32.500 -0.073 0.000 0.714 216 K HN 0.285 nan 8.250 nan 0.000 0.440 217 G N 0.524 109.291 108.800 -0.054 0.000 2.418 217 G HA2 0.021 3.981 3.960 0.000 0.000 0.217 217 G HA3 0.021 3.981 3.960 0.000 0.000 0.217 217 G C 2.033 176.920 174.900 -0.022 0.000 1.158 217 G CA 1.625 46.719 45.100 -0.011 0.000 0.771 217 G HN 0.808 nan 8.290 nan 0.000 0.545 218 A N 1.215 124.005 122.820 -0.050 0.000 1.908 218 A HA 0.201 4.521 4.320 0.000 0.000 0.218 218 A C 2.826 180.379 177.584 -0.053 0.000 1.181 218 A CA 2.428 54.437 52.037 -0.047 0.000 0.627 218 A CB -0.837 18.121 19.000 -0.071 0.000 0.818 218 A HN 0.806 nan 8.150 nan 0.000 0.445 219 A N -0.178 122.603 122.820 -0.065 0.000 1.877 219 A HA -0.162 4.158 4.320 0.000 0.000 0.216 219 A C 2.106 179.645 177.584 -0.075 0.000 1.186 219 A CA 1.758 53.757 52.037 -0.064 0.000 0.620 219 A CB -0.456 18.507 19.000 -0.062 0.000 0.822 219 A HN 0.529 nan 8.150 nan 0.000 0.443 220 K N -0.856 119.502 120.400 -0.070 0.000 2.209 220 K HA -0.126 4.194 4.320 0.000 0.000 0.204 220 K C 2.289 178.806 176.600 -0.140 0.000 1.048 220 K CA 1.234 57.469 56.287 -0.087 0.000 0.940 220 K CB -0.136 32.332 32.500 -0.054 0.000 0.729 220 K HN 0.474 nan 8.250 nan 0.000 0.451 221 R N 0.803 121.237 120.500 -0.111 0.000 2.075 221 R HA -0.091 4.249 4.340 0.000 0.000 0.232 221 R C 1.928 178.098 176.300 -0.217 0.000 1.126 221 R CA 1.600 57.609 56.100 -0.151 0.000 0.963 221 R CB -0.160 30.130 30.300 -0.017 0.000 0.858 221 R HN 0.040 nan 8.270 nan 0.000 0.435 222 T N 0.069 114.541 114.554 -0.137 0.000 2.759 222 T HA -0.129 4.221 4.350 0.000 0.000 0.269 222 T C 1.625 176.221 174.700 -0.174 0.000 1.042 222 T CA 1.967 63.992 62.100 -0.126 0.000 1.140 222 T CB -0.273 68.546 68.868 -0.081 0.000 0.864 222 T HN 0.385 nan 8.240 nan 0.000 0.455 223 T N 1.796 116.238 114.554 -0.187 0.000 2.777 223 T HA 0.032 4.382 4.350 0.000 0.000 0.266 223 T C 2.413 176.926 174.700 -0.312 0.000 1.040 223 T CA 1.047 63.029 62.100 -0.198 0.000 1.141 223 T CB -0.518 68.255 68.868 -0.158 0.000 0.868 223 T HN 0.427 nan 8.240 nan 0.000 0.444 224 A N 1.602 124.136 122.820 -0.475 0.000 1.908 224 A HA 0.073 4.393 4.320 0.000 0.000 0.218 224 A C 2.644 179.745 177.584 -0.806 0.000 1.181 224 A CA 1.911 53.454 52.037 -0.823 0.000 0.627 224 A CB -1.123 17.045 19.000 -1.386 0.000 0.818 224 A HN 0.510 nan 8.150 nan 0.000 0.445 225 A N -0.319 122.144 122.820 -0.595 0.000 1.940 225 A HA -0.126 4.194 4.320 0.000 0.000 0.219 225 A C 2.413 179.872 177.584 -0.208 0.000 1.176 225 A CA 2.531 54.382 52.037 -0.310 0.000 0.631 225 A CB -1.357 17.553 19.000 -0.151 0.000 0.814 225 A HN 0.849 nan 8.150 nan 0.000 0.446 226 T N -2.313 112.121 114.554 -0.201 0.000 2.995 226 T HA 0.074 4.425 4.350 0.000 0.000 0.269 226 T C 1.674 176.289 174.700 -0.141 0.000 1.091 226 T CA 1.291 63.309 62.100 -0.136 0.000 1.128 226 T CB -0.331 68.469 68.868 -0.113 0.000 0.891 226 T HN 0.314 nan 8.240 nan 0.000 0.492 227 L N -0.793 120.305 121.223 -0.209 0.000 2.249 227 L HA 0.426 4.766 4.340 0.000 0.000 0.207 227 L C 1.092 177.844 176.870 -0.197 0.000 1.090 227 L CA 0.441 55.166 54.840 -0.193 0.000 0.802 227 L CB -0.095 41.820 42.059 -0.240 0.000 0.947 227 L HN 0.259 nan 8.230 nan 0.000 0.453 228 M N -0.243 119.185 119.600 -0.286 0.000 2.393 228 M HA 0.262 4.742 4.480 0.000 0.000 0.316 228 M C -0.528 175.707 176.300 -0.108 0.000 1.087 228 M CA -0.555 54.574 55.300 -0.286 0.000 0.937 228 M CB 1.903 34.046 32.600 -0.762 0.000 1.668 228 M HN -0.088 nan 8.290 nan 0.000 0.438 229 N N 1.883 120.611 118.700 0.047 0.000 2.454 229 N HA 0.143 4.883 4.740 0.000 0.000 0.260 229 N C 0.278 175.895 175.510 0.178 0.000 1.218 229 N CA 0.933 54.048 53.050 0.108 0.000 0.904 229 N CB 0.840 39.404 38.487 0.129 0.000 1.065 229 N HN 0.923 nan 8.380 nan 0.000 0.462 230 A N 3.582 126.470 122.820 0.113 0.000 2.665 230 A HA -0.271 4.049 4.320 0.000 0.000 0.301 230 A C 1.085 178.771 177.584 0.169 0.000 1.509 230 A CA 1.290 53.392 52.037 0.108 0.000 0.789 230 A CB -2.408 16.637 19.000 0.075 0.000 1.024 230 A HN 0.879 nan 8.150 nan 0.000 0.460 231 Y N 1.480 121.793 120.300 0.022 0.000 2.053 231 Y HA -0.293 4.257 4.550 0.000 0.000 0.277 231 Y C 2.667 178.589 175.900 0.036 0.000 1.159 231 Y CA 3.327 61.414 58.100 -0.022 0.000 1.125 231 Y CB -0.478 37.822 38.460 -0.267 0.000 0.969 231 Y HN 0.944 nan 8.280 nan 0.000 0.492 232 S N -0.928 114.855 115.700 0.140 0.000 2.442 232 S HA -0.184 4.286 4.470 0.000 0.000 0.236 232 S C 1.984 176.549 174.600 -0.059 0.000 1.007 232 S CA 1.334 59.559 58.200 0.042 0.000 0.965 232 S CB -1.001 62.260 63.200 0.102 0.000 0.773 232 S HN 0.620 nan 8.310 nan 0.000 0.504 233 S N 1.758 117.428 115.700 -0.049 0.000 2.456 233 S HA 0.177 4.648 4.470 0.000 0.000 0.224 233 S C 1.878 176.392 174.600 -0.144 0.000 1.035 233 S CA -0.272 57.880 58.200 -0.080 0.000 0.940 233 S CB -0.358 62.813 63.200 -0.048 0.000 0.799 233 S HN 0.599 nan 8.310 nan 0.000 0.508 234 R N 2.035 122.452 120.500 -0.138 0.000 2.254 234 R HA 0.220 4.560 4.340 0.000 0.000 0.195 234 R C 0.805 176.891 176.300 -0.357 0.000 0.957 234 R CA 0.563 56.528 56.100 -0.224 0.000 1.024 234 R CB -0.076 30.113 30.300 -0.184 0.000 0.952 234 R HN 0.579 nan 8.270 nan 0.000 0.484 235 S N 0.810 116.304 115.700 -0.344 0.000 2.603 235 S HA 0.123 4.593 4.470 0.000 0.000 0.268 235 S C -0.189 174.188 174.600 -0.373 0.000 1.317 235 S CA -0.506 57.467 58.200 -0.378 0.000 1.012 235 S CB 0.873 63.679 63.200 -0.656 0.000 0.926 235 S HN 0.164 nan 8.310 nan 0.000 0.539 236 H N 0.855 119.913 119.070 -0.019 0.000 2.511 236 H HA 0.489 5.045 4.556 0.000 0.000 0.328 236 H C -0.639 174.730 175.328 0.068 0.000 1.044 236 H CA -0.327 55.744 56.048 0.038 0.000 1.212 236 H CB 1.601 31.404 29.762 0.068 0.000 1.428 236 H HN 0.665 nan 8.280 nan 0.000 0.483 237 S N 3.161 118.967 115.700 0.176 0.000 2.433 237 S HA 0.369 4.839 4.470 0.000 0.000 0.310 237 S C -0.394 174.305 174.600 0.164 0.000 1.097 237 S CA -0.663 57.635 58.200 0.162 0.000 1.103 237 S CB 0.242 63.525 63.200 0.138 0.000 0.992 237 S HN 0.347 nan 8.310 nan 0.000 0.469 238 V N 6.744 126.747 119.914 0.148 0.000 2.304 238 V HA 0.420 4.540 4.120 0.000 0.000 0.278 238 V C -0.703 175.457 176.094 0.111 0.000 1.018 238 V CA -0.683 61.683 62.300 0.111 0.000 0.814 238 V CB 0.395 32.260 31.823 0.069 0.000 1.021 238 V HN 0.861 nan 8.190 nan 0.000 0.440 239 F N 4.056 124.012 119.950 0.010 0.000 2.391 239 F HA 0.620 5.147 4.527 0.000 0.000 0.359 239 F C 0.579 176.371 175.800 -0.013 0.000 1.122 239 F CA 0.102 58.105 58.000 0.005 0.000 1.120 239 F CB 1.195 40.198 39.000 0.005 0.000 1.142 239 F HN 0.422 nan 8.300 nan 0.000 0.483 240 S N 4.793 120.404 115.700 -0.147 0.000 2.501 240 S HA 0.680 5.150 4.470 0.000 0.000 0.301 240 S C -1.085 173.482 174.600 -0.054 0.000 1.096 240 S CA -0.788 57.389 58.200 -0.039 0.000 1.063 240 S CB 1.960 65.115 63.200 -0.075 0.000 1.042 240 S HN 0.560 nan 8.310 nan 0.000 0.494 241 V N 3.204 123.146 119.914 0.047 0.000 2.525 241 V HA 0.625 4.745 4.120 0.000 0.000 0.299 241 V C -0.885 175.195 176.094 -0.024 0.000 1.034 241 V CA -0.065 62.262 62.300 0.044 0.000 0.863 241 V CB 1.626 33.529 31.823 0.132 0.000 0.999 241 V HN 0.912 nan 8.190 nan 0.000 0.423 242 T N 8.431 122.946 114.554 -0.066 0.000 2.797 242 T HA 0.624 4.974 4.350 0.000 0.000 0.279 242 T C -0.320 174.256 174.700 -0.207 0.000 0.991 242 T CA -0.100 61.908 62.100 -0.154 0.000 0.979 242 T CB 1.030 69.788 68.868 -0.184 0.000 0.943 242 T HN 0.565 nan 8.240 nan 0.000 0.444 243 I N 3.932 124.361 120.570 -0.235 0.000 2.382 243 I HA 0.282 4.452 4.170 0.000 0.000 0.286 243 I C -0.087 175.901 176.117 -0.216 0.000 1.002 243 I CA -0.898 60.308 61.300 -0.157 0.000 1.135 243 I CB 0.945 38.891 38.000 -0.091 0.000 1.288 243 I HN 0.505 nan 8.210 nan 0.000 0.448 244 H N 7.670 126.790 119.070 0.084 0.000 2.594 244 H HA 0.512 5.068 4.556 0.000 0.000 0.304 244 H C -0.515 174.883 175.328 0.117 0.000 1.068 244 H CA -0.225 55.867 56.048 0.072 0.000 1.308 244 H CB 1.394 31.189 29.762 0.055 0.000 1.409 244 H HN 0.442 nan 8.280 nan 0.000 0.460 245 M N 2.318 122.024 119.600 0.176 0.000 2.528 245 M HA 0.524 5.004 4.480 0.000 0.000 0.321 245 M C 0.097 176.468 176.300 0.118 0.000 1.153 245 M CA -0.696 54.699 55.300 0.158 0.000 0.951 245 M CB 2.029 34.676 32.600 0.078 0.000 1.705 245 M HN 0.590 nan 8.290 nan 0.000 0.451 246 K N 1.956 122.424 120.400 0.114 0.000 2.581 246 K HA 0.654 4.974 4.320 0.000 0.000 0.249 246 K C -1.447 175.192 176.600 0.065 0.000 0.966 246 K CA -0.789 55.542 56.287 0.074 0.000 0.811 246 K CB 1.353 33.892 32.500 0.065 0.000 1.223 246 K HN 0.806 nan 8.250 nan 0.000 0.438 247 E N 0.530 120.756 120.200 0.043 0.000 2.212 247 E HA 0.619 4.969 4.350 0.000 0.000 0.270 247 E C -0.686 175.930 176.600 0.026 0.000 0.956 247 E CA -1.127 55.294 56.400 0.035 0.000 0.825 247 E CB 2.193 31.907 29.700 0.023 0.000 1.167 247 E HN 0.529 nan 8.360 nan 0.000 0.400 248 T N 1.546 116.115 114.554 0.025 0.000 2.833 248 T HA 0.230 4.580 4.350 0.000 0.000 0.297 248 T C 0.055 174.764 174.700 0.015 0.000 1.015 248 T CA -0.863 61.248 62.100 0.019 0.000 0.963 248 T CB 0.930 69.810 68.868 0.020 0.000 0.955 248 T HN 0.622 nan 8.240 nan 0.000 0.449 249 T N 0.822 115.382 114.554 0.011 0.000 2.701 249 T HA 0.246 4.596 4.350 0.000 0.000 0.303 249 T C 1.548 176.253 174.700 0.009 0.000 1.030 249 T CA -0.643 61.462 62.100 0.008 0.000 1.010 249 T CB 0.357 69.228 68.868 0.005 0.000 1.007 249 T HN 0.518 nan 8.240 nan 0.000 0.532 250 I N -0.233 120.341 120.570 0.007 0.000 2.567 250 I HA -0.091 4.079 4.170 0.000 0.000 0.257 250 I C 0.812 176.932 176.117 0.006 0.000 1.184 250 I CA 1.419 62.723 61.300 0.007 0.000 1.451 250 I CB -0.109 37.895 38.000 0.006 0.000 1.089 250 I HN 0.555 nan 8.210 nan 0.000 0.441 251 D N 0.942 121.345 120.400 0.005 0.000 2.358 251 D HA 0.196 4.836 4.640 0.000 0.000 0.224 251 D C 1.388 177.691 176.300 0.005 0.000 1.123 251 D CA 0.808 54.810 54.000 0.004 0.000 0.833 251 D CB 0.281 41.083 40.800 0.003 0.000 0.946 251 D HN 0.479 nan 8.370 nan 0.000 0.505 252 G N 0.056 108.860 108.800 0.006 0.000 2.168 252 G HA2 -0.292 3.668 3.960 0.000 0.000 0.263 252 G HA3 -0.292 3.668 3.960 0.000 0.000 0.263 252 G C 0.466 175.370 174.900 0.006 0.000 0.977 252 G CA 0.585 45.689 45.100 0.006 0.000 0.659 252 G HN 0.636 nan 8.290 nan 0.000 0.533 253 E N 0.497 120.700 120.200 0.006 0.000 2.313 253 E HA 0.649 4.999 4.350 0.000 0.000 0.272 253 E C 0.077 176.682 176.600 0.007 0.000 1.038 253 E CA 0.013 56.416 56.400 0.005 0.000 0.863 253 E CB 0.505 30.207 29.700 0.003 0.000 1.060 253 E HN 0.661 nan 8.360 nan 0.000 0.402 254 E N 0.577 120.781 120.200 0.007 0.000 2.191 254 E HA 0.526 4.876 4.350 0.000 0.000 0.278 254 E C -0.487 176.118 176.600 0.009 0.000 0.972 254 E CA -0.450 55.956 56.400 0.010 0.000 0.804 254 E CB 1.494 31.201 29.700 0.012 0.000 1.110 254 E HN 0.497 nan 8.360 nan 0.000 0.394 255 L N 2.022 123.251 121.223 0.011 0.000 2.334 255 L HA 0.734 5.074 4.340 0.000 0.000 0.276 255 L C -0.143 176.734 176.870 0.013 0.000 1.014 255 L CA -1.040 53.804 54.840 0.006 0.000 0.815 255 L CB 1.184 43.244 42.059 0.001 0.000 1.268 255 L HN 0.410 nan 8.230 nan 0.000 0.428 256 V N 2.186 122.105 119.914 0.010 0.000 2.487 256 V HA 0.646 4.766 4.120 0.000 0.000 0.298 256 V C -0.532 175.569 176.094 0.012 0.000 1.028 256 V CA -0.717 61.596 62.300 0.021 0.000 0.860 256 V CB 1.889 33.727 31.823 0.025 0.000 0.991 256 V HN 0.712 nan 8.190 nan 0.000 0.427 257 K N 4.746 125.158 120.400 0.020 0.000 2.385 257 K HA 0.924 5.245 4.320 0.000 0.000 0.248 257 K C -1.669 174.945 176.600 0.023 0.000 0.955 257 K CA -0.721 55.564 56.287 -0.003 0.000 0.816 257 K CB 3.017 35.501 32.500 -0.028 0.000 1.250 257 K HN 0.670 nan 8.250 nan 0.000 0.434 258 I N 1.167 121.735 120.570 -0.004 0.000 2.586 258 I HA 0.305 4.475 4.170 0.000 0.000 0.288 258 I C -0.601 175.481 176.117 -0.057 0.000 1.147 258 I CA -0.646 60.641 61.300 -0.021 0.000 1.047 258 I CB 2.260 40.281 38.000 0.035 0.000 1.244 258 I HN 0.732 nan 8.210 nan 0.000 0.429 259 G N 4.967 113.713 108.800 -0.090 0.000 2.513 259 G HA2 0.619 4.579 3.960 0.000 0.000 0.317 259 G HA3 0.619 4.579 3.960 0.000 0.000 0.317 259 G C -1.508 173.343 174.900 -0.081 0.000 1.277 259 G CA -0.517 44.547 45.100 -0.061 0.000 0.955 259 G HN 0.497 nan 8.290 nan 0.000 0.484 260 K N 1.524 121.897 120.400 -0.046 0.000 2.397 260 K HA 0.609 4.929 4.320 0.000 0.000 0.253 260 K C -1.683 174.902 176.600 -0.025 0.000 0.932 260 K CA -0.829 55.429 56.287 -0.047 0.000 0.795 260 K CB 2.037 34.511 32.500 -0.044 0.000 1.159 260 K HN 0.340 nan 8.250 nan 0.000 0.424 261 L N 3.859 125.071 121.223 -0.018 0.000 2.325 261 L HA 0.467 4.807 4.340 0.000 0.000 0.281 261 L C -1.593 175.278 176.870 0.001 0.000 1.004 261 L CA -0.118 54.716 54.840 -0.009 0.000 0.823 261 L CB 1.479 43.541 42.059 0.003 0.000 1.236 261 L HN 0.645 nan 8.230 nan 0.000 0.415 262 N N 5.412 124.090 118.700 -0.036 0.000 2.408 262 N HA 0.605 5.345 4.740 0.000 0.000 0.280 262 N C -1.397 174.069 175.510 -0.073 0.000 1.002 262 N CA -0.457 52.565 53.050 -0.046 0.000 0.907 262 N CB 1.480 39.905 38.487 -0.103 0.000 1.161 262 N HN 0.494 nan 8.380 nan 0.000 0.488 263 L N 2.696 123.926 121.223 0.012 0.000 2.294 263 L HA 0.510 4.850 4.340 0.000 0.000 0.283 263 L C -0.873 176.003 176.870 0.010 0.000 1.015 263 L CA -0.941 53.899 54.840 0.000 0.000 0.831 263 L CB 1.091 43.180 42.059 0.049 0.000 1.217 263 L HN 0.221 nan 8.230 nan 0.000 0.420 264 V N 1.575 121.447 119.914 -0.071 0.000 2.357 264 V HA 0.245 4.366 4.120 0.000 0.000 0.284 264 V C -0.383 175.789 176.094 0.131 0.000 1.018 264 V CA -0.492 61.817 62.300 0.015 0.000 0.841 264 V CB 1.829 33.594 31.823 -0.095 0.000 0.991 264 V HN 0.585 nan 8.190 nan 0.000 0.437 265 D N 5.411 125.898 120.400 0.145 0.000 2.485 265 D HA 0.347 4.988 4.640 0.000 0.000 0.221 265 D C 0.062 176.459 176.300 0.162 0.000 1.112 265 D CA -0.189 53.890 54.000 0.133 0.000 0.911 265 D CB 0.593 41.446 40.800 0.088 0.000 1.019 265 D HN 0.395 nan 8.370 nan 0.000 0.516 266 L N 1.649 123.001 121.223 0.216 0.000 2.473 266 L HA 0.285 4.625 4.340 0.000 0.000 0.268 266 L C 1.276 178.152 176.870 0.011 0.000 1.215 266 L CA -0.709 54.293 54.840 0.270 0.000 0.823 266 L CB 0.355 42.585 42.059 0.285 0.000 1.099 266 L HN 0.340 nan 8.230 nan 0.000 0.483 267 A N 1.189 123.894 122.820 -0.192 0.000 2.466 267 A HA 0.379 4.699 4.320 0.000 0.000 0.238 267 A C 0.686 178.119 177.584 -0.251 0.000 1.074 267 A CA 0.108 51.911 52.037 -0.389 0.000 0.774 267 A CB -0.099 18.488 19.000 -0.689 0.000 1.015 267 A HN 0.830 nan 8.150 nan 0.000 0.498 268 G N 0.556 109.218 108.800 -0.230 0.000 2.225 268 G HA2 0.300 4.260 3.960 0.000 0.000 0.245 268 G HA3 0.300 4.260 3.960 0.000 0.000 0.245 268 G C 1.087 175.817 174.900 -0.284 0.000 1.249 268 G CA 0.393 45.352 45.100 -0.235 0.000 0.919 268 G HN 1.508 nan 8.290 nan 0.000 0.486 269 S N 1.250 116.693 115.700 -0.428 0.000 2.500 269 S HA -0.125 4.345 4.470 0.000 0.000 0.239 269 S C 1.679 176.140 174.600 -0.230 0.000 0.989 269 S CA 1.164 59.081 58.200 -0.471 0.000 0.951 269 S CB 0.036 62.744 63.200 -0.821 0.000 0.759 269 S HN 0.777 nan 8.310 nan 0.000 0.523 270 E N 1.627 121.721 120.200 -0.175 0.000 2.512 270 E HA -0.002 4.348 4.350 0.000 0.000 0.195 270 E C 0.557 177.105 176.600 -0.087 0.000 1.083 270 E CA 0.180 56.517 56.400 -0.104 0.000 0.873 270 E CB -0.628 29.021 29.700 -0.085 0.000 0.897 270 E HN 0.480 nan 8.360 nan 0.000 0.514 271 N N 0.896 119.531 118.700 -0.109 0.000 2.398 271 N HA 0.134 4.874 4.740 0.000 0.000 0.188 271 N C 1.118 176.598 175.510 -0.050 0.000 1.122 271 N CA 0.389 53.389 53.050 -0.085 0.000 0.866 271 N CB 0.477 38.898 38.487 -0.111 0.000 0.970 271 N HN 0.492 nan 8.380 nan 0.000 0.462 272 I N -4.246 116.298 120.570 -0.043 0.000 4.565 272 I HA 0.729 4.899 4.170 0.000 0.000 0.195 272 I C -0.121 175.999 176.117 0.006 0.000 0.882 272 I CA -1.086 60.212 61.300 -0.002 0.000 1.698 272 I CB 0.712 38.729 38.000 0.029 0.000 1.208 272 I HN -0.141 nan 8.210 nan 0.000 0.380 273 G N 0.408 109.228 108.800 0.034 0.000 2.151 273 G HA2 0.603 4.563 3.960 0.000 0.000 0.183 273 G HA3 0.603 4.563 3.960 0.000 0.000 0.183 273 G C -0.420 174.513 174.900 0.055 0.000 1.472 273 G CA 0.360 45.482 45.100 0.037 0.000 1.060 273 G HN 1.547 nan 8.290 nan 0.000 0.641 289 N N 0.960 119.639 118.700 -0.035 0.000 2.678 289 N HA 0.416 5.156 4.740 0.000 0.000 0.231 289 N C 0.660 176.188 175.510 0.029 0.000 1.038 289 N CA -0.291 52.748 53.050 -0.018 0.000 0.932 289 N CB 1.259 39.736 38.487 -0.016 0.000 1.176 289 N HN 0.589 nan 8.380 nan 0.000 0.511 290 Q N 1.148 120.960 119.800 0.019 0.000 2.112 290 Q HA -0.135 4.205 4.340 0.000 0.000 0.206 290 Q C 1.300 177.320 176.000 0.033 0.000 0.987 290 Q CA 1.877 57.693 55.803 0.023 0.000 0.858 290 Q CB -0.118 28.627 28.738 0.013 0.000 0.905 290 Q HN 0.532 nan 8.270 nan 0.000 0.420 291 S N -0.241 115.489 115.700 0.050 0.000 2.383 291 S HA -0.055 4.415 4.470 0.000 0.000 0.227 291 S C 1.679 176.269 174.600 -0.018 0.000 1.026 291 S CA 0.934 59.121 58.200 -0.021 0.000 0.981 291 S CB -0.309 62.809 63.200 -0.137 0.000 0.818 291 S HN 0.411 nan 8.310 nan 0.000 0.472 292 L N 1.142 122.440 121.223 0.125 0.000 2.027 292 L HA -0.066 4.274 4.340 0.000 0.000 0.206 292 L C 2.129 179.059 176.870 0.100 0.000 1.074 292 L CA 1.315 56.242 54.840 0.145 0.000 0.745 292 L CB -0.471 41.686 42.059 0.163 0.000 0.898 292 L HN 0.346 nan 8.230 nan 0.000 0.433 293 L N -0.782 120.485 121.223 0.073 0.000 2.042 293 L HA -0.262 4.078 4.340 0.000 0.000 0.210 293 L C 2.481 179.380 176.870 0.048 0.000 1.076 293 L CA 1.846 56.722 54.840 0.060 0.000 0.749 293 L CB -0.849 41.233 42.059 0.038 0.000 0.893 293 L HN 0.309 nan 8.230 nan 0.000 0.432 294 T N 0.001 114.572 114.554 0.028 0.000 2.777 294 T HA -0.159 4.191 4.350 0.000 0.000 0.266 294 T C 1.810 176.509 174.700 -0.001 0.000 1.040 294 T CA 1.075 63.178 62.100 0.005 0.000 1.141 294 T CB -0.238 68.631 68.868 0.002 0.000 0.868 294 T HN 0.133 nan 8.240 nan 0.000 0.444 295 L N 1.802 123.035 121.223 0.016 0.000 2.013 295 L HA 0.014 4.355 4.340 0.000 0.000 0.212 295 L C 2.541 179.424 176.870 0.022 0.000 1.073 295 L CA 2.205 57.051 54.840 0.009 0.000 0.753 295 L CB -1.216 40.854 42.059 0.019 0.000 0.890 295 L HN 0.283 nan 8.230 nan 0.000 0.432 296 G N -1.032 107.837 108.800 0.116 0.000 2.422 296 G HA2 -0.248 3.712 3.960 0.000 0.000 0.218 296 G HA3 -0.248 3.712 3.960 0.000 0.000 0.218 296 G C 1.735 176.617 174.900 -0.030 0.000 1.146 296 G CA 0.806 45.976 45.100 0.116 0.000 0.769 296 G HN 0.440 nan 8.290 nan 0.000 0.547 297 R N -0.383 120.103 120.500 -0.024 0.000 2.115 297 R HA 0.083 4.423 4.340 0.000 0.000 0.226 297 R C 2.594 178.819 176.300 -0.124 0.000 1.100 297 R CA 0.674 56.736 56.100 -0.063 0.000 0.980 297 R CB -0.333 29.942 30.300 -0.043 0.000 0.875 297 R HN 0.279 nan 8.270 nan 0.000 0.445 298 V N 1.360 121.191 119.914 -0.139 0.000 2.307 298 V HA -0.222 3.898 4.120 0.000 0.000 0.245 298 V C 2.211 178.190 176.094 -0.192 0.000 1.045 298 V CA 1.662 63.833 62.300 -0.215 0.000 1.024 298 V CB -0.304 31.419 31.823 -0.167 0.000 0.651 298 V HN 0.264 nan 8.190 nan 0.000 0.449 299 I N -0.189 120.276 120.570 -0.175 0.000 2.226 299 I HA -0.250 3.920 4.170 0.000 0.000 0.245 299 I C 2.547 178.544 176.117 -0.200 0.000 1.100 299 I CA 1.844 63.017 61.300 -0.211 0.000 1.374 299 I CB -0.619 37.183 38.000 -0.331 0.000 1.057 299 I HN 0.326 nan 8.210 nan 0.000 0.413 300 T N 0.798 115.241 114.554 -0.186 0.000 2.684 300 T HA -0.203 4.147 4.350 0.000 0.000 0.267 300 T C 2.056 176.680 174.700 -0.125 0.000 1.036 300 T CA 1.618 63.630 62.100 -0.146 0.000 1.148 300 T CB -0.351 68.452 68.868 -0.109 0.000 0.863 300 T HN 0.493 nan 8.240 nan 0.000 0.436 301 A N 1.131 123.868 122.820 -0.138 0.000 1.883 301 A HA -0.026 4.294 4.320 0.000 0.000 0.217 301 A C 2.332 179.840 177.584 -0.127 0.000 1.186 301 A CA 1.323 53.279 52.037 -0.136 0.000 0.624 301 A CB -0.909 17.975 19.000 -0.193 0.000 0.822 301 A HN 0.482 nan 8.150 nan 0.000 0.444 302 L N -0.666 120.473 121.223 -0.140 0.000 2.017 302 L HA -0.167 4.173 4.340 0.000 0.000 0.208 302 L C 2.487 179.305 176.870 -0.087 0.000 1.073 302 L CA 1.165 55.944 54.840 -0.102 0.000 0.745 302 L CB -0.548 41.458 42.059 -0.087 0.000 0.894 302 L HN 0.247 nan 8.230 nan 0.000 0.432 303 V N -0.294 119.558 119.914 -0.103 0.000 2.626 303 V HA -0.218 3.902 4.120 0.000 0.000 0.252 303 V C 1.994 178.042 176.094 -0.076 0.000 1.067 303 V CA 1.590 63.833 62.300 -0.096 0.000 1.081 303 V CB -0.418 31.333 31.823 -0.120 0.000 0.686 303 V HN 0.481 nan 8.190 nan 0.000 0.468 304 E N -0.565 119.592 120.200 -0.072 0.000 2.479 304 E HA 0.147 4.497 4.350 0.000 0.000 0.193 304 E C 0.505 177.078 176.600 -0.045 0.000 1.049 304 E CA -0.208 56.159 56.400 -0.054 0.000 0.870 304 E CB 0.200 29.869 29.700 -0.051 0.000 0.944 304 E HN 0.462 nan 8.360 nan 0.000 0.492 305 R N 0.661 121.132 120.500 -0.049 0.000 3.774 305 R HA -0.121 4.219 4.340 0.000 0.000 0.320 305 R C -0.017 176.264 176.300 -0.032 0.000 1.175 305 R CA 0.905 56.983 56.100 -0.038 0.000 0.849 305 R CB -2.874 27.409 30.300 -0.028 0.000 1.365 305 R HN 0.237 nan 8.270 nan 0.000 0.502 306 T N -1.928 112.601 114.554 -0.041 0.000 2.799 306 T HA 0.286 4.636 4.350 0.000 0.000 0.296 306 T C -1.010 173.678 174.700 -0.019 0.000 0.947 306 T CA -1.505 60.580 62.100 -0.025 0.000 1.141 306 T CB 1.313 70.164 68.868 -0.029 0.000 0.891 306 T HN -0.139 nan 8.240 nan 0.000 0.533 307 P HA -0.166 nan 4.420 nan 0.000 0.218 307 P C 0.214 177.542 177.300 0.047 0.000 1.152 307 P CA 1.355 64.470 63.100 0.026 0.000 0.857 307 P CB -0.095 31.626 31.700 0.035 0.000 0.787 308 H N -0.663 118.378 119.070 -0.047 0.000 2.594 308 H HA 0.417 4.973 4.556 0.000 0.000 0.304 308 H C -1.063 174.193 175.328 -0.120 0.000 1.068 308 H CA -0.873 55.138 56.048 -0.062 0.000 1.308 308 H CB 0.322 30.055 29.762 -0.048 0.000 1.409 308 H HN -0.255 nan 8.280 nan 0.000 0.460 309 V N 8.340 127.861 119.914 -0.655 0.000 2.378 309 V HA 0.383 4.503 4.120 0.000 0.000 0.288 309 V C -2.124 173.400 176.094 -0.950 0.000 1.016 309 V CA -2.271 59.581 62.300 -0.746 0.000 0.840 309 V CB 1.850 33.207 31.823 -0.778 0.000 0.994 309 V HN 0.859 nan 8.190 nan 0.000 0.431 310 P HA -0.002 nan 4.420 nan 0.000 0.277 310 P C 0.311 177.488 177.300 -0.205 0.000 1.617 310 P CA 0.193 63.054 63.100 -0.397 0.000 0.829 310 P CB -0.292 31.296 31.700 -0.188 0.000 1.774 311 Y N 1.094 121.324 120.300 -0.117 0.000 2.151 311 Y HA -0.261 4.289 4.550 0.000 0.000 0.284 311 Y C 2.985 178.868 175.900 -0.029 0.000 1.166 311 Y CA 2.278 60.343 58.100 -0.058 0.000 1.163 311 Y CB -1.824 36.610 38.460 -0.044 0.000 0.974 311 Y HN 0.144 nan 8.280 nan 0.000 0.511 312 R N 1.280 121.869 120.500 0.149 0.000 2.316 312 R HA -0.040 4.300 4.340 0.000 0.000 0.202 312 R C 1.460 177.796 176.300 0.059 0.000 1.029 312 R CA 1.377 57.533 56.100 0.094 0.000 1.018 312 R CB -1.373 28.983 30.300 0.092 0.000 0.888 312 R HN 0.599 nan 8.270 nan 0.000 0.471 313 E N 0.633 120.861 120.200 0.046 0.000 2.511 313 E HA 0.029 4.379 4.350 0.000 0.000 0.196 313 E C -0.039 176.574 176.600 0.022 0.000 1.066 313 E CA 0.660 57.078 56.400 0.031 0.000 0.871 313 E CB 0.014 29.728 29.700 0.024 0.000 0.863 313 E HN 0.637 nan 8.360 nan 0.000 0.520 314 S N -1.003 114.713 115.700 0.025 0.000 2.552 314 S HA 0.231 4.701 4.470 0.000 0.000 0.272 314 S C 0.412 175.020 174.600 0.013 0.000 1.150 314 S CA -0.981 57.227 58.200 0.014 0.000 0.849 314 S CB 1.750 64.953 63.200 0.005 0.000 1.113 314 S HN -0.240 nan 8.310 nan 0.000 0.458 315 K N 0.834 121.236 120.400 0.003 0.000 2.032 315 K HA -0.062 4.258 4.320 0.000 0.000 0.209 315 K C 1.905 178.507 176.600 0.003 0.000 1.048 315 K CA 1.604 57.892 56.287 0.001 0.000 0.927 315 K CB -1.033 31.470 32.500 0.004 0.000 0.712 315 K HN 0.616 nan 8.250 nan 0.000 0.441 316 L N 1.694 122.905 121.223 -0.019 0.000 2.012 316 L HA -0.199 4.141 4.340 0.000 0.000 0.210 316 L C 2.221 179.105 176.870 0.023 0.000 1.073 316 L CA 2.504 57.322 54.840 -0.036 0.000 0.748 316 L CB -1.111 40.834 42.059 -0.191 0.000 0.891 316 L HN 0.404 nan 8.230 nan 0.000 0.431 317 T N -3.711 110.865 114.554 0.038 0.000 3.023 317 T HA -0.081 4.269 4.350 0.000 0.000 0.266 317 T C 2.008 176.765 174.700 0.095 0.000 1.093 317 T CA 0.851 63.016 62.100 0.107 0.000 1.129 317 T CB -0.362 68.592 68.868 0.143 0.000 0.899 317 T HN 0.353 nan 8.240 nan 0.000 0.491 318 R N 0.481 121.014 120.500 0.054 0.000 2.062 318 R HA 0.260 4.600 4.340 0.000 0.000 0.226 318 R C 2.481 178.776 176.300 -0.009 0.000 1.125 318 R CA 1.147 57.260 56.100 0.021 0.000 0.966 318 R CB -0.402 29.911 30.300 0.020 0.000 0.861 318 R HN 0.384 nan 8.270 nan 0.000 0.433 319 I N 0.883 121.457 120.570 0.007 0.000 2.226 319 I HA -0.249 3.921 4.170 0.000 0.000 0.245 319 I C 1.493 177.610 176.117 0.000 0.000 1.100 319 I CA 1.336 62.639 61.300 0.004 0.000 1.374 319 I CB -0.034 37.975 38.000 0.016 0.000 1.057 319 I HN 0.144 nan 8.210 nan 0.000 0.413 320 L N 0.456 121.696 121.223 0.028 0.000 2.791 320 L HA 0.099 4.439 4.340 0.000 0.000 0.239 320 L C 1.979 178.858 176.870 0.015 0.000 1.203 320 L CA -0.036 54.834 54.840 0.051 0.000 1.002 320 L CB -0.241 41.917 42.059 0.165 0.000 1.295 320 L HN 0.306 nan 8.230 nan 0.000 0.504 321 Q N 1.067 120.804 119.800 -0.105 0.000 2.096 321 Q HA -0.311 4.029 4.340 0.000 0.000 0.208 321 Q C 1.414 177.224 176.000 -0.317 0.000 0.993 321 Q CA 2.440 58.017 55.803 -0.375 0.000 0.862 321 Q CB 0.089 28.513 28.738 -0.523 0.000 0.915 321 Q HN 0.465 nan 8.270 nan 0.000 0.416 322 D N -1.127 119.171 120.400 -0.170 0.000 2.378 322 D HA -0.033 4.607 4.640 0.000 0.000 0.222 322 D C 1.102 177.390 176.300 -0.020 0.000 0.980 322 D CA 0.716 54.659 54.000 -0.095 0.000 0.907 322 D CB 0.128 40.891 40.800 -0.062 0.000 0.899 322 D HN 0.135 nan 8.370 nan 0.000 0.527 323 S N -0.951 114.765 115.700 0.026 0.000 2.524 323 S HA 0.181 4.651 4.470 0.000 0.000 0.216 323 S C 0.682 175.379 174.600 0.161 0.000 0.987 323 S CA -0.069 58.193 58.200 0.105 0.000 0.909 323 S CB 0.451 63.746 63.200 0.159 0.000 0.781 323 S HN 0.222 nan 8.310 nan 0.000 0.521 324 L N 1.763 123.069 121.223 0.138 0.000 2.371 324 L HA 0.503 4.843 4.340 0.000 0.000 0.262 324 L C 0.965 177.932 176.870 0.163 0.000 1.054 324 L CA -0.498 54.440 54.840 0.164 0.000 0.924 324 L CB 0.537 42.736 42.059 0.233 0.000 1.295 324 L HN 0.302 nan 8.230 nan 0.000 0.441 325 G N 1.478 110.334 108.800 0.094 0.000 2.147 325 G HA2 -0.213 3.747 3.960 0.000 0.000 0.244 325 G HA3 -0.213 3.747 3.960 0.000 0.000 0.244 325 G C 0.416 175.354 174.900 0.064 0.000 1.005 325 G CA 0.085 45.231 45.100 0.078 0.000 0.713 325 G HN 0.776 nan 8.290 nan 0.000 0.515 326 G N -0.993 107.830 108.800 0.037 0.000 2.849 326 G HA2 0.579 4.539 3.960 0.000 0.000 0.174 326 G HA3 0.579 4.539 3.960 0.000 0.000 0.174 326 G C 0.742 175.647 174.900 0.008 0.000 1.370 326 G CA -0.174 44.929 45.100 0.005 0.000 1.040 326 G HN 0.316 nan 8.290 nan 0.000 0.582 327 R N -0.695 119.807 120.500 0.004 0.000 2.393 327 R HA 0.220 4.560 4.340 0.000 0.000 0.244 327 R C 0.053 176.363 176.300 0.017 0.000 0.920 327 R CA 0.024 56.134 56.100 0.016 0.000 1.076 327 R CB 0.492 30.807 30.300 0.026 0.000 1.119 327 R HN 0.273 nan 8.270 nan 0.000 0.524 328 T N 1.092 115.650 114.554 0.007 0.000 2.882 328 T HA 0.181 4.531 4.350 0.000 0.000 0.287 328 T C -0.105 174.582 174.700 -0.021 0.000 0.992 328 T CA -0.473 61.627 62.100 0.001 0.000 1.076 328 T CB 1.591 70.460 68.868 0.002 0.000 0.961 328 T HN 0.122 nan 8.240 nan 0.000 0.490 329 R N 2.089 122.555 120.500 -0.057 0.000 2.267 329 R HA 0.318 4.658 4.340 0.000 0.000 0.319 329 R C -0.715 175.567 176.300 -0.029 0.000 1.067 329 R CA -0.040 56.013 56.100 -0.080 0.000 0.936 329 R CB 0.135 30.342 30.300 -0.155 0.000 1.006 329 R HN 0.554 nan 8.270 nan 0.000 0.452 330 T N 2.575 117.134 114.554 0.009 0.000 2.856 330 T HA 0.422 4.772 4.350 0.000 0.000 0.283 330 T C -0.961 173.787 174.700 0.079 0.000 1.008 330 T CA -0.528 61.612 62.100 0.067 0.000 0.997 330 T CB 1.795 70.753 68.868 0.150 0.000 0.992 330 T HN 0.543 nan 8.240 nan 0.000 0.454 331 S N 1.869 117.635 115.700 0.110 0.000 2.536 331 S HA 0.672 5.142 4.470 0.000 0.000 0.287 331 S C -0.880 173.841 174.600 0.201 0.000 1.101 331 S CA -0.706 57.564 58.200 0.117 0.000 0.950 331 S CB 1.121 64.364 63.200 0.071 0.000 1.056 331 S HN 0.554 nan 8.310 nan 0.000 0.481 332 I N 2.536 123.218 120.570 0.187 0.000 2.465 332 I HA 0.467 4.637 4.170 0.000 0.000 0.291 332 I C -1.044 175.170 176.117 0.162 0.000 1.014 332 I CA -0.610 60.824 61.300 0.224 0.000 1.093 332 I CB 1.611 39.711 38.000 0.166 0.000 1.267 332 I HN 0.481 nan 8.210 nan 0.000 0.431 333 I N 5.835 126.509 120.570 0.174 0.000 2.359 333 I HA 0.395 4.565 4.170 0.000 0.000 0.284 333 I C 0.304 176.493 176.117 0.119 0.000 1.018 333 I CA -0.415 60.963 61.300 0.130 0.000 1.173 333 I CB 1.443 39.519 38.000 0.128 0.000 1.326 333 I HN 0.580 nan 8.210 nan 0.000 0.462 334 A N 5.002 127.850 122.820 0.047 0.000 2.310 334 A HA 0.526 4.846 4.320 0.000 0.000 0.300 334 A C 0.486 178.067 177.584 -0.004 0.000 1.269 334 A CA -0.396 51.670 52.037 0.047 0.000 0.909 334 A CB -0.013 18.962 19.000 -0.042 0.000 1.144 334 A HN 0.704 nan 8.150 nan 0.000 0.540 335 T N 1.015 115.584 114.554 0.025 0.000 2.882 335 T HA 0.668 5.018 4.350 0.000 0.000 0.287 335 T C 0.030 174.706 174.700 -0.040 0.000 0.992 335 T CA -0.370 61.725 62.100 -0.007 0.000 1.076 335 T CB 0.439 69.308 68.868 0.003 0.000 0.961 335 T HN 0.922 nan 8.240 nan 0.000 0.490 336 I N -1.151 119.381 120.570 -0.062 0.000 3.174 336 I HA 0.803 4.973 4.170 0.000 0.000 0.313 336 I C -0.439 175.615 176.117 -0.105 0.000 1.155 336 I CA -1.251 60.002 61.300 -0.078 0.000 0.977 336 I CB 2.186 40.137 38.000 -0.081 0.000 1.248 336 I HN 0.656 nan 8.210 nan 0.000 0.453 337 S N 1.641 117.273 115.700 -0.114 0.000 2.549 337 S HA 0.631 5.101 4.470 0.000 0.000 0.297 337 S C -1.925 172.560 174.600 -0.191 0.000 1.115 337 S CA -1.649 56.455 58.200 -0.159 0.000 1.059 337 S CB 1.520 64.646 63.200 -0.124 0.000 1.046 337 S HN 0.686 nan 8.310 nan 0.000 0.506 338 P HA 0.223 nan 4.420 nan 0.000 0.245 338 P C 0.103 177.275 177.300 -0.213 0.000 1.199 338 P CA 0.087 62.967 63.100 -0.367 0.000 0.807 338 P CB -0.039 31.204 31.700 -0.762 0.000 1.002 339 A N 1.288 124.019 122.820 -0.148 0.000 2.488 339 A HA 0.238 4.558 4.320 0.000 0.000 0.249 339 A C 1.731 179.309 177.584 -0.010 0.000 1.083 339 A CA 0.367 52.453 52.037 0.083 0.000 0.768 339 A CB -0.036 19.028 19.000 0.106 0.000 1.017 339 A HN 0.251 nan 8.150 nan 0.000 0.496 340 S N 2.575 118.239 115.700 -0.060 0.000 2.419 340 S HA -0.199 4.272 4.470 0.000 0.000 0.235 340 S C 1.573 176.152 174.600 -0.035 0.000 1.019 340 S CA 1.446 59.565 58.200 -0.134 0.000 0.982 340 S CB -0.505 62.526 63.200 -0.282 0.000 0.789 340 S HN 0.964 nan 8.310 nan 0.000 0.490 341 L N 2.013 123.237 121.223 0.000 0.000 2.275 341 L HA 0.186 4.526 4.340 0.000 0.000 0.215 341 L C 0.977 177.847 176.870 -0.001 0.000 1.119 341 L CA 1.442 56.288 54.840 0.012 0.000 0.790 341 L CB -0.877 41.196 42.059 0.024 0.000 0.919 341 L HN 0.328 nan 8.230 nan 0.000 0.443 342 N N -1.148 117.544 118.700 -0.013 0.000 2.251 342 N HA 0.079 4.819 4.740 0.000 0.000 0.217 342 N C 1.486 176.984 175.510 -0.021 0.000 1.124 342 N CA -0.158 52.879 53.050 -0.022 0.000 0.843 342 N CB 0.249 38.714 38.487 -0.038 0.000 1.024 342 N HN 0.311 nan 8.380 nan 0.000 0.501 343 L N 1.168 122.383 121.223 -0.014 0.000 1.963 343 L HA -0.290 4.050 4.340 0.000 0.000 0.220 343 L C 2.417 179.292 176.870 0.008 0.000 1.076 343 L CA 1.979 56.817 54.840 -0.003 0.000 0.772 343 L CB -0.223 41.839 42.059 0.005 0.000 0.892 343 L HN 0.265 nan 8.230 nan 0.000 0.435 344 E N -0.285 119.922 120.200 0.011 0.000 2.070 344 E HA -0.280 4.070 4.350 0.000 0.000 0.197 344 E C 2.040 178.648 176.600 0.013 0.000 1.004 344 E CA 1.848 58.258 56.400 0.017 0.000 0.805 344 E CB 0.027 29.735 29.700 0.014 0.000 0.744 344 E HN 0.388 nan 8.360 nan 0.000 0.451 345 E N -0.390 119.809 120.200 -0.002 0.000 2.106 345 E HA -0.114 4.236 4.350 0.000 0.000 0.192 345 E C 2.242 178.836 176.600 -0.010 0.000 0.984 345 E CA 1.461 57.854 56.400 -0.012 0.000 0.806 345 E CB -0.559 29.121 29.700 -0.033 0.000 0.750 345 E HN 0.311 nan 8.360 nan 0.000 0.458 346 T N 1.931 116.476 114.554 -0.016 0.000 2.684 346 T HA -0.109 4.241 4.350 0.000 0.000 0.267 346 T C 2.120 176.811 174.700 -0.015 0.000 1.036 346 T CA 0.919 63.006 62.100 -0.023 0.000 1.148 346 T CB -0.251 68.601 68.868 -0.026 0.000 0.863 346 T HN 0.087 nan 8.240 nan 0.000 0.436 347 L N 0.713 121.943 121.223 0.012 0.000 2.017 347 L HA -0.118 4.222 4.340 0.000 0.000 0.208 347 L C 2.901 179.783 176.870 0.021 0.000 1.073 347 L CA 1.253 56.112 54.840 0.031 0.000 0.745 347 L CB -0.685 41.422 42.059 0.081 0.000 0.894 347 L HN 0.293 nan 8.230 nan 0.000 0.432 348 S N -0.748 114.978 115.700 0.042 0.000 2.365 348 S HA -0.233 4.237 4.470 0.000 0.000 0.225 348 S C 2.001 176.661 174.600 0.101 0.000 1.039 348 S CA 2.246 60.489 58.200 0.072 0.000 1.033 348 S CB -0.261 62.976 63.200 0.063 0.000 0.887 348 S HN 0.433 nan 8.310 nan 0.000 0.447 349 T N 2.650 117.254 114.554 0.082 0.000 2.708 349 T HA 0.014 4.364 4.350 0.000 0.000 0.266 349 T C 1.762 176.506 174.700 0.073 0.000 1.037 349 T CA 1.567 63.753 62.100 0.145 0.000 1.146 349 T CB -0.439 68.488 68.868 0.098 0.000 0.865 349 T HN 0.334 nan 8.240 nan 0.000 0.435 350 L N 0.747 121.932 121.223 -0.062 0.000 2.046 350 L HA -0.091 4.249 4.340 0.000 0.000 0.208 350 L C 2.902 179.674 176.870 -0.163 0.000 1.077 350 L CA 1.128 55.846 54.840 -0.203 0.000 0.747 350 L CB -0.480 41.233 42.059 -0.578 0.000 0.896 350 L HN 0.187 nan 8.230 nan 0.000 0.432 351 E N -0.584 119.552 120.200 -0.107 0.000 2.072 351 E HA -0.247 4.103 4.350 0.000 0.000 0.191 351 E C 1.987 178.664 176.600 0.129 0.000 0.985 351 E CA 1.338 57.774 56.400 0.059 0.000 0.801 351 E CB -0.347 29.420 29.700 0.111 0.000 0.750 351 E HN 0.510 nan 8.360 nan 0.000 0.452 352 Y N 1.338 121.622 120.300 -0.026 0.000 2.145 352 Y HA -0.236 4.314 4.550 0.000 0.000 0.286 352 Y C 2.341 178.157 175.900 -0.141 0.000 1.145 352 Y CA 2.002 60.035 58.100 -0.113 0.000 1.148 352 Y CB -0.204 38.127 38.460 -0.215 0.000 0.981 352 Y HN 0.025 nan 8.280 nan 0.000 0.507 353 A N -0.914 122.008 122.820 0.170 0.000 1.898 353 A HA -0.226 4.094 4.320 0.000 0.000 0.216 353 A C 1.961 179.693 177.584 0.246 0.000 1.181 353 A CA 1.825 53.954 52.037 0.154 0.000 0.620 353 A CB -1.268 17.823 19.000 0.152 0.000 0.819 353 A HN 0.731 nan 8.150 nan 0.000 0.442 354 H N 0.866 120.070 119.070 0.223 0.000 2.319 354 H HA -0.177 4.379 4.556 0.000 0.000 0.299 354 H C 2.260 177.562 175.328 -0.044 0.000 1.092 354 H CA 2.357 58.426 56.048 0.036 0.000 1.302 354 H CB -0.136 29.608 29.762 -0.029 0.000 1.373 354 H HN 0.578 nan 8.280 nan 0.000 0.497 355 R N 0.121 120.596 120.500 -0.042 0.000 2.152 355 R HA 0.016 4.356 4.340 0.000 0.000 0.232 355 R C 2.227 178.406 176.300 -0.201 0.000 1.117 355 R CA 1.133 57.145 56.100 -0.146 0.000 0.981 355 R CB -0.466 29.764 30.300 -0.118 0.000 0.870 355 R HN 0.314 nan 8.270 nan 0.000 0.451 356 A N 2.009 124.707 122.820 -0.203 0.000 2.121 356 A HA -0.066 4.254 4.320 0.000 0.000 0.218 356 A C 1.652 179.158 177.584 -0.129 0.000 1.154 356 A CA 0.968 52.888 52.037 -0.195 0.000 0.679 356 A CB -0.242 18.636 19.000 -0.204 0.000 0.795 356 A HN 0.394 nan 8.150 nan 0.000 0.458 357 K N 0.370 120.687 120.400 -0.139 0.000 2.442 357 K HA -0.043 4.277 4.320 0.000 0.000 0.198 357 K C 0.346 176.871 176.600 -0.125 0.000 1.042 357 K CA 0.778 56.992 56.287 -0.122 0.000 0.958 357 K CB -0.146 32.243 32.500 -0.184 0.000 0.766 357 K HN 0.411 nan 8.250 nan 0.000 0.474 358 N N 1.041 119.656 118.700 -0.142 0.000 2.370 358 N HA 0.082 4.822 4.740 0.000 0.000 0.198 358 N C 0.096 175.555 175.510 -0.086 0.000 1.156 358 N CA 0.369 53.351 53.050 -0.113 0.000 0.839 358 N CB 0.326 38.741 38.487 -0.120 0.000 0.989 358 N HN 0.187 nan 8.380 nan 0.000 0.468 359 I N 1.317 121.841 120.570 -0.078 0.000 2.396 359 I HA 0.203 4.373 4.170 0.000 0.000 0.292 359 I C 0.040 176.136 176.117 -0.035 0.000 0.999 359 I CA -0.484 60.783 61.300 -0.056 0.000 1.310 359 I CB 1.576 39.544 38.000 -0.053 0.000 1.404 359 I HN -0.147 nan 8.210 nan 0.000 0.496 360 L N 7.649 128.858 121.223 -0.024 0.000 2.313 360 L HA 0.512 4.852 4.340 0.000 0.000 0.283 360 L C -0.908 175.960 176.870 -0.003 0.000 1.013 360 L CA -0.262 54.568 54.840 -0.017 0.000 0.816 360 L CB 0.812 42.860 42.059 -0.018 0.000 1.236 360 L HN 0.669 nan 8.230 nan 0.000 0.419 361 N N 3.641 122.338 118.700 -0.005 0.000 2.272 361 N HA 0.882 5.622 4.740 0.000 0.000 0.305 361 N C -1.151 174.353 175.510 -0.009 0.000 1.103 361 N CA -0.564 52.487 53.050 0.001 0.000 0.791 361 N CB 2.136 40.624 38.487 0.002 0.000 1.356 361 N HN 0.598 nan 8.380 nan 0.000 0.486 362 K N 0.000 120.399 120.400 -0.002 0.000 2.780 362 K HA 0.000 4.320 4.320 0.000 0.000 0.191 362 K CA 0.000 nan 56.287 nan 0.000 0.838 362 K CB 0.000 nan 32.500 nan 0.000 1.064 362 K HN 0.000 nan 8.250 nan 0.000 0.543