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 2gm1_1_D DATA FIRST_RESID 16 DATA SEQUENCE GKNIQVVVRC RPFNLAERKA SAHSIVECDP VRKEVSVRTG GLXXKSSRKT DATA SEQUENCE YTFDMVFGAS TKQIDVYRSV VCPILDEVIM GYNCTIFAYG QTGTGKTFTM DATA SEQUENCE EGERSPNEEY TWEEDPLAGI IPRTLHQIFE KLTDNGTEFS VKVSLLEIYN DATA SEQUENCE EELFDLLNPS SDVSERLQMF DDPRNKRGVI IKGLEEITVH NKDEVYQILE DATA SEQUENCE KGAAKRTTAA TLMNAYSSRS HSVFSVTIHM KXXXXXXXXX VKIGKLNLVD DATA SEQUENCE LAGSENIXXX XXXXXXXXXX XXXNQSLLTL GRVITALVER TPHVPYRESK DATA SEQUENCE LTRILQDSLG GRTRTSIIAT ISPASLNLEE TLSTLEYAHR AKNILNKPEV DATA SEQUENCE NQ 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 16 G C 0.000 174.892 174.900 -0.013 0.000 0.946 16 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 17 K N 0.426 120.816 120.400 -0.015 0.000 2.575 17 K HA 0.669 4.989 4.320 -0.000 0.000 0.255 17 K C -0.519 176.071 176.600 -0.017 0.000 0.953 17 K CA -0.833 55.440 56.287 -0.023 0.000 0.840 17 K CB 0.810 33.285 32.500 -0.042 0.000 1.303 17 K HN 0.769 nan 8.250 nan 0.000 0.438 18 N N 1.360 120.049 118.700 -0.017 0.000 2.441 18 N HA 0.198 4.938 4.740 -0.000 0.000 0.251 18 N C 0.382 175.889 175.510 -0.005 0.000 1.242 18 N CA -0.350 52.691 53.050 -0.015 0.000 0.898 18 N CB 0.495 38.968 38.487 -0.024 0.000 1.100 18 N HN 0.679 nan 8.380 nan 0.000 0.443 19 I N 1.186 121.759 120.570 0.004 0.000 2.821 19 I HA -0.157 4.013 4.170 -0.000 0.000 0.294 19 I C 1.366 177.500 176.117 0.027 0.000 1.210 19 I CA 0.540 61.855 61.300 0.025 0.000 1.430 19 I CB 0.121 38.139 38.000 0.029 0.000 1.356 19 I HN 0.302 nan 8.210 nan 0.000 0.563 20 Q N 6.281 126.105 119.800 0.040 0.000 2.286 20 Q HA 0.366 4.706 4.340 -0.000 0.000 0.257 20 Q C -1.414 174.634 176.000 0.079 0.000 0.941 20 Q CA -0.415 55.418 55.803 0.051 0.000 0.912 20 Q CB 1.225 29.989 28.738 0.042 0.000 1.192 20 Q HN 0.505 nan 8.270 nan 0.000 0.410 21 V N 5.359 125.337 119.914 0.107 0.000 2.531 21 V HA 0.484 4.604 4.120 -0.000 0.000 0.301 21 V C -0.285 175.888 176.094 0.132 0.000 1.034 21 V CA -0.719 61.660 62.300 0.132 0.000 0.865 21 V CB 1.501 33.451 31.823 0.212 0.000 0.995 21 V HN 0.679 nan 8.190 nan 0.000 0.424 22 V N 3.190 123.133 119.914 0.048 0.000 3.001 22 V HA 0.882 5.002 4.120 -0.000 0.000 0.314 22 V C -0.744 175.269 176.094 -0.134 0.000 1.099 22 V CA -0.749 61.557 62.300 0.011 0.000 0.989 22 V CB 2.233 34.167 31.823 0.186 0.000 1.040 22 V HN 0.479 nan 8.190 nan 0.000 0.434 23 V N 3.310 123.105 119.914 -0.198 0.000 2.555 23 V HA 0.642 4.762 4.120 -0.000 0.000 0.302 23 V C -0.035 176.098 176.094 0.065 0.000 1.038 23 V CA -0.615 61.557 62.300 -0.212 0.000 0.887 23 V CB 1.682 33.237 31.823 -0.448 0.000 0.991 23 V HN 1.031 nan 8.190 nan 0.000 0.434 24 R N 3.055 123.603 120.500 0.080 0.000 2.409 24 R HA 0.538 4.878 4.340 -0.000 0.000 0.313 24 R C -1.083 175.260 176.300 0.072 0.000 0.953 24 R CA -0.319 55.868 56.100 0.144 0.000 0.849 24 R CB 1.251 31.620 30.300 0.114 0.000 1.171 24 R HN 0.798 nan 8.270 nan 0.000 0.458 25 C N 5.522 124.870 119.300 0.080 0.000 2.330 25 C HA 0.518 4.978 4.460 -0.000 0.000 0.344 25 C C 0.400 175.417 174.990 0.045 0.000 1.273 25 C CA -0.624 58.419 59.018 0.042 0.000 1.879 25 C CB 0.107 27.873 27.740 0.043 0.000 2.376 25 C HN 0.983 nan 8.230 nan 0.000 0.534 26 R N 5.489 125.993 120.500 0.007 0.000 2.596 26 R HA 0.758 5.098 4.340 -0.000 0.000 0.267 26 R C -2.810 173.486 176.300 -0.007 0.000 1.026 26 R CA -1.178 54.917 56.100 -0.008 0.000 1.087 26 R CB -0.128 30.140 30.300 -0.053 0.000 1.132 26 R HN 0.390 nan 8.270 nan 0.000 0.531 27 P HA 0.008 nan 4.420 nan 0.000 0.272 27 P C -0.790 176.545 177.300 0.059 0.000 1.240 27 P CA -0.284 62.853 63.100 0.061 0.000 0.791 27 P CB 0.253 31.980 31.700 0.046 0.000 0.978 28 F N 1.601 121.537 119.950 -0.023 0.000 2.607 28 F HA -0.003 4.524 4.527 -0.000 0.000 0.374 28 F C 1.510 177.289 175.800 -0.035 0.000 1.104 28 F CA 0.993 58.978 58.000 -0.025 0.000 1.296 28 F CB -0.043 38.949 39.000 -0.014 0.000 1.085 28 F HN 0.353 nan 8.300 nan 0.000 0.584 29 N N 2.652 121.381 118.700 0.050 0.000 2.530 29 N HA 0.212 4.952 4.740 -0.000 0.000 0.283 29 N C 0.294 175.861 175.510 0.095 0.000 1.238 29 N CA -0.633 52.442 53.050 0.041 0.000 0.971 29 N CB 0.279 38.745 38.487 -0.034 0.000 1.195 29 N HN 0.322 nan 8.380 nan 0.000 0.583 30 L N -0.149 121.105 121.223 0.051 0.000 2.109 30 L HA 0.147 4.487 4.340 -0.000 0.000 0.207 30 L C 2.372 179.274 176.870 0.052 0.000 1.086 30 L CA 1.694 56.566 54.840 0.055 0.000 0.760 30 L CB -1.911 40.164 42.059 0.026 0.000 0.910 30 L HN 0.840 nan 8.230 nan 0.000 0.437 31 A N -0.658 122.178 122.820 0.026 0.000 1.908 31 A HA -0.244 4.075 4.320 -0.000 0.000 0.218 31 A C 2.239 179.846 177.584 0.037 0.000 1.181 31 A CA 1.877 53.924 52.037 0.017 0.000 0.627 31 A CB -0.456 18.538 19.000 -0.009 0.000 0.818 31 A HN 0.509 nan 8.150 nan 0.000 0.445 32 E N -0.938 119.291 120.200 0.049 0.000 2.107 32 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 32 E C 2.277 179.018 176.600 0.236 0.000 0.982 32 E CA 0.605 57.056 56.400 0.085 0.000 0.809 32 E CB -0.078 29.572 29.700 -0.083 0.000 0.756 32 E HN 0.328 nan 8.360 nan 0.000 0.459 33 R N 1.037 121.684 120.500 0.245 0.000 2.096 33 R HA -0.060 4.280 4.340 -0.000 0.000 0.235 33 R C 1.917 178.273 176.300 0.092 0.000 1.127 33 R CA 1.017 57.213 56.100 0.159 0.000 0.968 33 R CB -0.277 30.081 30.300 0.096 0.000 0.861 33 R HN 0.142 nan 8.270 nan 0.000 0.440 34 K N 0.213 120.657 120.400 0.074 0.000 2.217 34 K HA 0.072 4.392 4.320 -0.000 0.000 0.202 34 K C 1.678 178.307 176.600 0.048 0.000 1.051 34 K CA 0.970 57.285 56.287 0.047 0.000 0.952 34 K CB 0.107 32.627 32.500 0.033 0.000 0.736 34 K HN 0.072 nan 8.250 nan 0.000 0.453 35 A N 0.601 123.457 122.820 0.060 0.000 2.238 35 A HA 0.043 4.363 4.320 -0.000 0.000 0.208 35 A C 0.581 178.210 177.584 0.075 0.000 1.177 35 A CA 0.263 52.333 52.037 0.055 0.000 0.804 35 A CB -0.120 18.907 19.000 0.045 0.000 0.823 35 A HN 0.149 nan 8.150 nan 0.000 0.482 36 S N -1.913 113.840 115.700 0.088 0.000 3.587 36 S HA -0.167 4.303 4.470 -0.000 0.000 0.337 36 S C 0.573 175.265 174.600 0.152 0.000 1.119 36 S CA 0.362 58.620 58.200 0.097 0.000 0.976 36 S CB -2.077 61.165 63.200 0.070 0.000 0.922 36 S HN 1.557 nan 8.310 nan 0.000 0.503 37 A N 1.576 124.515 122.820 0.199 0.000 2.332 37 A HA 0.596 4.916 4.320 -0.000 0.000 0.258 37 A C 0.387 178.174 177.584 0.337 0.000 1.087 37 A CA -0.176 52.004 52.037 0.238 0.000 0.802 37 A CB 0.268 19.379 19.000 0.185 0.000 1.042 37 A HN 0.710 nan 8.150 nan 0.000 0.489 38 H N -0.204 119.006 119.070 0.232 0.000 2.737 38 H HA 0.640 5.196 4.556 -0.000 0.000 0.358 38 H C -0.483 175.064 175.328 0.365 0.000 1.187 38 H CA -0.440 55.731 56.048 0.205 0.000 1.221 38 H CB 0.938 30.751 29.762 0.084 0.000 1.799 38 H HN 0.498 nan 8.280 nan 0.000 0.568 39 S N 0.271 116.164 115.700 0.320 0.000 2.499 39 S HA 0.279 4.749 4.470 -0.000 0.000 0.275 39 S C 1.111 175.802 174.600 0.151 0.000 1.257 39 S CA -0.694 57.697 58.200 0.318 0.000 1.050 39 S CB -0.620 62.759 63.200 0.298 0.000 0.937 39 S HN 0.602 nan 8.310 nan 0.000 0.490 40 I N 2.610 123.217 120.570 0.062 0.000 4.147 40 I HA 0.489 4.659 4.170 -0.000 0.000 0.329 40 I C -0.858 175.299 176.117 0.065 0.000 1.424 40 I CA -0.416 60.915 61.300 0.051 0.000 1.127 40 I CB 0.696 38.684 38.000 -0.019 0.000 1.128 40 I HN 0.252 nan 8.210 nan 0.000 0.417 41 V N 1.999 121.956 119.914 0.073 0.000 2.495 41 V HA 0.452 4.572 4.120 -0.000 0.000 0.298 41 V C -0.447 175.697 176.094 0.085 0.000 1.031 41 V CA -0.332 62.011 62.300 0.073 0.000 0.871 41 V CB 1.842 33.694 31.823 0.049 0.000 0.988 41 V HN 0.243 nan 8.190 nan 0.000 0.432 42 E N 2.856 123.106 120.200 0.084 0.000 2.199 42 E HA 0.468 4.818 4.350 -0.000 0.000 0.265 42 E C -1.431 175.217 176.600 0.080 0.000 0.882 42 E CA -0.509 55.938 56.400 0.078 0.000 0.759 42 E CB 1.999 31.741 29.700 0.070 0.000 1.148 42 E HN 0.633 nan 8.360 nan 0.000 0.412 43 C N 2.030 121.374 119.300 0.073 0.000 2.341 43 C HA 0.378 4.838 4.460 -0.000 0.000 0.338 43 C C -0.075 174.947 174.990 0.054 0.000 1.257 43 C CA -0.634 58.425 59.018 0.068 0.000 1.883 43 C CB 0.474 28.253 27.740 0.065 0.000 2.334 43 C HN 0.666 nan 8.230 nan 0.000 0.524 44 D N 3.015 123.444 120.400 0.048 0.000 2.408 44 D HA 0.304 4.944 4.640 -0.000 0.000 0.261 44 D C -1.832 174.474 176.300 0.009 0.000 1.190 44 D CA -1.703 52.316 54.000 0.031 0.000 0.910 44 D CB 1.423 42.244 40.800 0.035 0.000 1.097 44 D HN 0.152 nan 8.370 nan 0.000 0.522 45 P HA -0.118 nan 4.420 nan 0.000 0.218 45 P C 1.583 178.856 177.300 -0.044 0.000 1.148 45 P CA 0.489 63.552 63.100 -0.061 0.000 0.822 45 P CB 0.576 32.245 31.700 -0.052 0.000 0.784 46 V N -0.215 119.690 119.914 -0.015 0.000 2.379 46 V HA -0.152 3.968 4.120 -0.000 0.000 0.245 46 V C 2.207 178.297 176.094 -0.006 0.000 1.044 46 V CA 1.723 64.018 62.300 -0.009 0.000 1.036 46 V CB -0.897 30.927 31.823 0.002 0.000 0.664 46 V HN 0.077 nan 8.190 nan 0.000 0.453 47 R N -0.350 120.151 120.500 0.002 0.000 2.300 47 R HA 0.148 4.488 4.340 -0.000 0.000 0.199 47 R C 0.386 176.695 176.300 0.014 0.000 0.920 47 R CA -0.069 56.035 56.100 0.007 0.000 1.046 47 R CB 0.083 30.390 30.300 0.012 0.000 0.984 47 R HN 0.429 nan 8.270 nan 0.000 0.493 48 K N 1.087 121.493 120.400 0.010 0.000 3.125 48 K HA -0.199 4.121 4.320 -0.000 0.000 0.268 48 K C -0.981 175.676 176.600 0.095 0.000 1.078 48 K CA 0.893 57.198 56.287 0.029 0.000 0.775 48 K CB -1.307 31.208 32.500 0.026 0.000 1.253 48 K HN 0.364 nan 8.250 nan 0.000 0.486 49 E N 0.234 120.489 120.200 0.092 0.000 2.256 49 E HA 0.552 4.901 4.350 -0.000 0.000 0.267 49 E C -1.138 175.562 176.600 0.165 0.000 0.892 49 E CA -1.003 55.477 56.400 0.133 0.000 0.775 49 E CB 2.907 32.651 29.700 0.074 0.000 1.207 49 E HN 0.050 nan 8.360 nan 0.000 0.420 50 V N 1.798 121.861 119.914 0.249 0.000 2.531 50 V HA 0.587 4.707 4.120 -0.000 0.000 0.301 50 V C -1.101 175.137 176.094 0.240 0.000 1.034 50 V CA -0.287 62.146 62.300 0.222 0.000 0.865 50 V CB 1.663 33.626 31.823 0.234 0.000 0.995 50 V HN 0.768 nan 8.190 nan 0.000 0.424 51 S N 5.794 121.591 115.700 0.162 0.000 2.503 51 S HA 0.869 5.339 4.470 -0.000 0.000 0.301 51 S C -1.039 173.640 174.600 0.133 0.000 1.087 51 S CA -0.687 57.597 58.200 0.139 0.000 1.042 51 S CB 1.801 65.046 63.200 0.075 0.000 1.043 51 S HN 0.929 nan 8.310 nan 0.000 0.489 52 V N 3.289 123.288 119.914 0.142 0.000 2.444 52 V HA 0.480 4.600 4.120 -0.000 0.000 0.294 52 V C 0.142 176.290 176.094 0.089 0.000 1.022 52 V CA -0.854 61.517 62.300 0.119 0.000 0.850 52 V CB 1.506 33.420 31.823 0.152 0.000 0.992 52 V HN 0.904 nan 8.190 nan 0.000 0.426 53 R N 2.462 123.009 120.500 0.079 0.000 2.351 53 R HA 0.204 4.544 4.340 -0.000 0.000 0.318 53 R C 1.056 177.401 176.300 0.074 0.000 1.055 53 R CA 0.324 56.470 56.100 0.076 0.000 0.968 53 R CB 0.724 31.083 30.300 0.097 0.000 0.974 53 R HN 0.932 nan 8.270 nan 0.000 0.439 54 T N -1.235 113.356 114.554 0.063 0.000 3.086 54 T HA 0.052 4.402 4.350 -0.000 0.000 0.250 54 T C 1.586 176.321 174.700 0.057 0.000 1.074 54 T CA 0.335 62.469 62.100 0.057 0.000 0.988 54 T CB 0.617 69.513 68.868 0.047 0.000 0.988 54 T HN 0.572 nan 8.240 nan 0.000 0.530 55 G N 1.257 110.096 108.800 0.065 0.000 2.439 55 G HA2 0.430 4.390 3.960 -0.000 0.000 0.212 55 G HA3 0.430 4.390 3.960 -0.000 0.000 0.212 55 G C 1.175 176.126 174.900 0.084 0.000 1.199 55 G CA 0.367 45.503 45.100 0.061 0.000 0.807 55 G HN 0.988 nan 8.290 nan 0.000 0.537 56 G N -0.541 108.339 108.800 0.133 0.000 2.523 56 G HA2 0.190 4.150 3.960 -0.000 0.000 0.271 56 G HA3 0.190 4.150 3.960 -0.000 0.000 0.271 56 G C 0.860 175.812 174.900 0.086 0.000 1.146 56 G CA 1.026 46.244 45.100 0.197 0.000 0.961 56 G HN 1.476 nan 8.290 nan 0.000 0.549 61 S N -0.112 115.608 115.700 0.034 0.000 1.398 61 S HA -0.140 4.330 4.470 -0.000 0.000 0.254 61 S C -0.455 174.159 174.600 0.023 0.000 0.630 61 S CA 0.904 59.118 58.200 0.023 0.000 1.176 61 S CB -1.197 62.012 63.200 0.014 0.000 0.693 61 S HN 0.574 nan 8.310 nan 0.000 0.489 62 S N 3.496 119.210 115.700 0.023 0.000 2.558 62 S HA 0.479 4.949 4.470 -0.000 0.000 0.288 62 S C 0.007 174.621 174.600 0.023 0.000 1.318 62 S CA 0.730 58.940 58.200 0.017 0.000 1.056 62 S CB 0.132 63.342 63.200 0.017 0.000 0.853 62 S HN 0.732 nan 8.310 nan 0.000 0.505 63 R N 1.385 121.891 120.500 0.009 0.000 2.663 63 R HA 0.530 4.870 4.340 -0.000 0.000 0.267 63 R C -1.903 174.384 176.300 -0.023 0.000 1.038 63 R CA -1.162 54.946 56.100 0.012 0.000 0.886 63 R CB 1.282 31.595 30.300 0.020 0.000 1.249 63 R HN 0.375 nan 8.270 nan 0.000 0.463 64 K N 1.308 121.695 120.400 -0.021 0.000 2.221 64 K HA 0.430 4.750 4.320 -0.000 0.000 0.258 64 K C -0.983 175.526 176.600 -0.151 0.000 0.944 64 K CA -0.908 55.298 56.287 -0.135 0.000 0.823 64 K CB 2.549 34.965 32.500 -0.141 0.000 1.113 64 K HN 0.551 nan 8.250 nan 0.000 0.431 65 T N 2.208 116.584 114.554 -0.296 0.000 2.807 65 T HA 0.447 4.797 4.350 -0.000 0.000 0.279 65 T C -1.159 173.292 174.700 -0.416 0.000 0.993 65 T CA -0.595 61.391 62.100 -0.190 0.000 0.970 65 T CB 0.364 69.170 68.868 -0.103 0.000 0.950 65 T HN 0.283 nan 8.240 nan 0.000 0.441 66 Y N 0.593 120.840 120.300 -0.088 0.000 2.485 66 Y HA 0.555 5.104 4.550 -0.000 0.000 0.345 66 Y C 0.713 176.491 175.900 -0.203 0.000 0.998 66 Y CA -0.995 56.949 58.100 -0.259 0.000 1.059 66 Y CB 1.866 40.185 38.460 -0.234 0.000 1.234 66 Y HN 0.458 nan 8.280 nan 0.000 0.461 67 T N 3.723 118.180 114.554 -0.163 0.000 2.794 67 T HA 0.628 4.978 4.350 -0.000 0.000 0.280 67 T C -0.966 173.547 174.700 -0.311 0.000 0.987 67 T CA -0.483 61.558 62.100 -0.099 0.000 0.993 67 T CB 0.294 69.141 68.868 -0.035 0.000 0.939 67 T HN 0.331 nan 8.240 nan 0.000 0.449 68 F N 0.263 120.275 119.950 0.105 0.000 2.679 68 F HA 0.392 4.919 4.527 -0.000 0.000 0.341 68 F C 1.415 177.221 175.800 0.010 0.000 1.095 68 F CA -1.053 56.985 58.000 0.065 0.000 1.004 68 F CB 1.184 40.218 39.000 0.057 0.000 1.388 68 F HN 0.432 nan 8.300 nan 0.000 0.505 69 D N 0.265 120.797 120.400 0.220 0.000 2.183 69 D HA 0.008 4.648 4.640 -0.000 0.000 0.203 69 D C 0.176 176.501 176.300 0.042 0.000 0.969 69 D CA 1.746 55.802 54.000 0.094 0.000 0.842 69 D CB 0.281 41.128 40.800 0.077 0.000 0.957 69 D HN 0.257 nan 8.370 nan 0.000 0.484 70 M N -0.263 119.352 119.600 0.025 0.000 2.520 70 M HA 0.336 4.816 4.480 -0.000 0.000 0.283 70 M C -1.461 174.698 176.300 -0.234 0.000 1.237 70 M CA -0.673 54.525 55.300 -0.170 0.000 0.885 70 M CB 3.808 36.230 32.600 -0.298 0.000 1.727 70 M HN -0.437 nan 8.290 nan 0.000 0.468 71 V N 1.959 121.636 119.914 -0.395 0.000 2.577 71 V HA 0.585 4.705 4.120 -0.000 0.000 0.303 71 V C -1.541 174.273 176.094 -0.468 0.000 1.042 71 V CA -0.538 61.589 62.300 -0.288 0.000 0.872 71 V CB 2.020 33.808 31.823 -0.058 0.000 0.998 71 V HN 0.620 nan 8.190 nan 0.000 0.423 72 F N 2.482 122.443 119.950 0.019 0.000 2.467 72 F HA 0.758 5.284 4.527 -0.000 0.000 0.336 72 F C 0.941 176.758 175.800 0.030 0.000 1.123 72 F CA -0.428 57.588 58.000 0.027 0.000 0.964 72 F CB 1.838 40.854 39.000 0.026 0.000 1.136 72 F HN 0.599 nan 8.300 nan 0.000 0.447 73 G N 0.799 109.715 108.800 0.193 0.000 2.543 73 G HA2 0.442 4.402 3.960 -0.000 0.000 0.290 73 G HA3 0.442 4.402 3.960 -0.000 0.000 0.290 73 G C 0.833 175.812 174.900 0.131 0.000 1.310 73 G CA -0.233 44.946 45.100 0.131 0.000 1.025 73 G HN 0.817 nan 8.290 nan 0.000 0.502 74 A N -0.702 122.178 122.820 0.100 0.000 2.070 74 A HA 0.021 4.341 4.320 -0.000 0.000 0.220 74 A C 2.360 179.993 177.584 0.082 0.000 1.159 74 A CA 2.262 54.350 52.037 0.085 0.000 0.656 74 A CB -0.459 18.591 19.000 0.083 0.000 0.800 74 A HN 1.179 nan 8.150 nan 0.000 0.453 75 S N -1.299 114.454 115.700 0.088 0.000 2.575 75 S HA 0.099 4.569 4.470 -0.000 0.000 0.215 75 S C 0.511 175.166 174.600 0.092 0.000 0.966 75 S CA 0.221 58.468 58.200 0.080 0.000 0.911 75 S CB -0.671 62.572 63.200 0.070 0.000 0.780 75 S HN 0.274 nan 8.310 nan 0.000 0.514 76 T N 4.466 119.089 114.554 0.115 0.000 2.867 76 T HA 0.183 4.533 4.350 -0.000 0.000 0.297 76 T C 0.162 174.906 174.700 0.073 0.000 0.989 76 T CA 0.047 62.215 62.100 0.114 0.000 1.159 76 T CB 0.316 69.271 68.868 0.146 0.000 0.928 76 T HN 0.203 nan 8.240 nan 0.000 0.538 77 K N 3.113 123.542 120.400 0.050 0.000 2.090 77 K HA 0.245 4.565 4.320 -0.000 0.000 0.250 77 K C 1.559 178.149 176.600 -0.018 0.000 1.004 77 K CA -0.705 55.603 56.287 0.035 0.000 0.919 77 K CB 0.583 33.099 32.500 0.026 0.000 1.045 77 K HN 0.482 nan 8.250 nan 0.000 0.471 78 Q N 0.705 120.483 119.800 -0.036 0.000 2.096 78 Q HA -0.143 4.197 4.340 -0.000 0.000 0.204 78 Q C 1.866 177.821 176.000 -0.075 0.000 0.982 78 Q CA 1.378 57.110 55.803 -0.119 0.000 0.850 78 Q CB -0.174 28.447 28.738 -0.195 0.000 0.901 78 Q HN 0.606 nan 8.270 nan 0.000 0.422 79 I N 1.018 121.565 120.570 -0.039 0.000 2.546 79 I HA -0.228 3.942 4.170 -0.000 0.000 0.255 79 I C 1.061 177.210 176.117 0.053 0.000 1.163 79 I CA 0.891 62.203 61.300 0.020 0.000 1.457 79 I CB 0.060 38.062 38.000 0.003 0.000 1.092 79 I HN 0.042 nan 8.210 nan 0.000 0.434 80 D N 0.366 120.770 120.400 0.007 0.000 2.097 80 D HA -0.163 4.477 4.640 -0.000 0.000 0.195 80 D C 2.341 178.584 176.300 -0.094 0.000 0.989 80 D CA 1.327 55.331 54.000 0.007 0.000 0.827 80 D CB -0.374 40.446 40.800 0.033 0.000 0.966 80 D HN 0.249 nan 8.370 nan 0.000 0.456 81 V N 0.733 120.497 119.914 -0.250 0.000 2.343 81 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 81 V C 2.246 178.248 176.094 -0.154 0.000 1.051 81 V CA 1.414 63.462 62.300 -0.420 0.000 1.036 81 V CB -0.656 30.930 31.823 -0.395 0.000 0.654 81 V HN 0.162 nan 8.190 nan 0.000 0.451 82 Y N 1.236 121.448 120.300 -0.147 0.000 2.145 82 Y HA -0.214 4.336 4.550 -0.000 0.000 0.286 82 Y C 2.714 178.590 175.900 -0.039 0.000 1.145 82 Y CA 1.816 59.866 58.100 -0.083 0.000 1.148 82 Y CB -0.241 38.178 38.460 -0.068 0.000 0.981 82 Y HN 0.085 nan 8.280 nan 0.000 0.507 83 R N -0.647 119.824 120.500 -0.048 0.000 2.073 83 R HA -0.122 4.218 4.340 -0.000 0.000 0.234 83 R C 2.440 178.689 176.300 -0.084 0.000 1.134 83 R CA 1.736 57.785 56.100 -0.085 0.000 0.952 83 R CB -0.455 29.869 30.300 0.039 0.000 0.850 83 R HN 0.233 nan 8.270 nan 0.000 0.433 84 S N -0.187 115.514 115.700 0.002 0.000 2.387 84 S HA -0.042 4.428 4.470 -0.000 0.000 0.226 84 S C 1.947 176.580 174.600 0.055 0.000 1.026 84 S CA 0.974 59.226 58.200 0.086 0.000 0.972 84 S CB 0.212 63.589 63.200 0.294 0.000 0.814 84 S HN 0.072 nan 8.310 nan 0.000 0.477 85 V N 0.296 120.209 119.914 -0.002 0.000 2.690 85 V HA 0.109 4.229 4.120 -0.000 0.000 0.240 85 V C 2.045 178.080 176.094 -0.099 0.000 1.078 85 V CA 0.649 62.947 62.300 -0.004 0.000 1.102 85 V CB -0.181 31.653 31.823 0.018 0.000 0.800 85 V HN 0.286 nan 8.190 nan 0.000 0.479 86 V N -1.291 118.488 119.914 -0.225 0.000 2.500 86 V HA -0.142 3.978 4.120 -0.000 0.000 0.243 86 V C 2.490 178.372 176.094 -0.353 0.000 1.039 86 V CA 1.480 63.609 62.300 -0.284 0.000 1.053 86 V CB -0.375 31.247 31.823 -0.336 0.000 0.695 86 V HN 0.571 nan 8.190 nan 0.000 0.463 87 C N 0.612 119.608 119.300 -0.507 0.000 2.398 87 C HA -0.104 4.356 4.460 -0.000 0.000 0.276 87 C C 0.624 175.513 174.990 -0.169 0.000 1.222 87 C CA 1.738 60.548 59.018 -0.346 0.000 1.746 87 C CB -1.813 25.755 27.740 -0.286 0.000 2.039 87 C HN 0.459 nan 8.230 nan 0.000 0.470 88 P HA -0.080 nan 4.420 nan 0.000 0.216 88 P C 1.453 178.703 177.300 -0.083 0.000 1.150 88 P CA 1.470 64.519 63.100 -0.085 0.000 0.837 88 P CB -0.209 31.451 31.700 -0.067 0.000 0.786 89 I N -1.593 118.923 120.570 -0.091 0.000 2.286 89 I HA -0.186 3.984 4.170 -0.000 0.000 0.245 89 I C 2.174 178.257 176.117 -0.056 0.000 1.104 89 I CA 0.875 62.131 61.300 -0.074 0.000 1.397 89 I CB -0.540 37.422 38.000 -0.063 0.000 1.072 89 I HN -0.071 nan 8.210 nan 0.000 0.417 90 L N 0.895 122.079 121.223 -0.066 0.000 2.131 90 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 90 L C 1.869 178.721 176.870 -0.030 0.000 1.092 90 L CA 1.952 56.770 54.840 -0.037 0.000 0.759 90 L CB -0.777 41.264 42.059 -0.031 0.000 0.903 90 L HN 0.159 nan 8.230 nan 0.000 0.435 91 D N -0.391 119.986 120.400 -0.039 0.000 2.117 91 D HA -0.171 4.469 4.640 -0.000 0.000 0.197 91 D C 2.078 178.383 176.300 0.009 0.000 0.987 91 D CA 1.167 55.154 54.000 -0.021 0.000 0.829 91 D CB 0.022 40.806 40.800 -0.028 0.000 0.961 91 D HN 0.464 nan 8.370 nan 0.000 0.460 92 E N 0.393 120.593 120.200 -0.001 0.000 2.072 92 E HA -0.095 4.255 4.350 -0.000 0.000 0.191 92 E C 2.417 179.107 176.600 0.150 0.000 0.985 92 E CA 0.398 56.827 56.400 0.049 0.000 0.801 92 E CB -0.117 29.513 29.700 -0.117 0.000 0.750 92 E HN 0.152 nan 8.360 nan 0.000 0.452 93 V N 1.937 121.890 119.914 0.064 0.000 2.287 93 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 93 V C 2.389 178.500 176.094 0.028 0.000 1.053 93 V CA 1.540 63.871 62.300 0.052 0.000 1.027 93 V CB -0.425 31.404 31.823 0.010 0.000 0.646 93 V HN 0.239 nan 8.190 nan 0.000 0.447 94 I N -0.793 119.781 120.570 0.007 0.000 2.614 94 I HA -0.220 3.950 4.170 -0.000 0.000 0.258 94 I C 2.192 178.306 176.117 -0.005 0.000 1.189 94 I CA 1.344 62.632 61.300 -0.021 0.000 1.462 94 I CB -0.198 37.776 38.000 -0.044 0.000 1.092 94 I HN 0.310 nan 8.210 nan 0.000 0.442 95 M N -0.022 119.604 119.600 0.044 0.000 2.659 95 M HA 0.085 4.565 4.480 -0.000 0.000 0.243 95 M C 1.266 177.538 176.300 -0.046 0.000 1.111 95 M CA 0.820 56.144 55.300 0.041 0.000 1.070 95 M CB 0.098 32.787 32.600 0.149 0.000 1.525 95 M HN 0.441 nan 8.290 nan 0.000 0.517 96 G N -0.016 108.759 108.800 -0.042 0.000 2.131 96 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.201 96 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.201 96 G C -0.410 174.378 174.900 -0.187 0.000 1.000 96 G CA -0.597 44.425 45.100 -0.129 0.000 0.680 96 G HN 0.396 nan 8.290 nan 0.000 0.514 97 Y N 0.444 120.715 120.300 -0.049 0.000 2.374 97 Y HA 0.583 5.133 4.550 0.000 0.000 0.322 97 Y C 0.832 176.702 175.900 -0.050 0.000 1.275 97 Y CA -0.806 57.268 58.100 -0.044 0.000 1.307 97 Y CB 0.815 39.254 38.460 -0.034 0.000 1.282 97 Y HN 0.084 nan 8.280 nan 0.000 0.509 98 N N 0.708 119.499 118.700 0.152 0.000 2.438 98 N HA 0.409 5.149 4.740 -0.000 0.000 0.282 98 N C -1.405 174.138 175.510 0.055 0.000 1.037 98 N CA -0.162 52.925 53.050 0.061 0.000 0.942 98 N CB 1.222 39.722 38.487 0.023 0.000 1.136 98 N HN 0.463 nan 8.380 nan 0.000 0.481 99 C N 0.443 119.751 119.300 0.014 0.000 2.802 99 C HA 0.690 5.150 4.460 -0.000 0.000 0.307 99 C C -0.014 174.952 174.990 -0.039 0.000 1.222 99 C CA -0.538 58.474 59.018 -0.010 0.000 1.580 99 C CB 1.953 29.683 27.740 -0.015 0.000 2.119 99 C HN 0.603 nan 8.230 nan 0.000 0.479 100 T N 2.439 116.959 114.554 -0.056 0.000 2.916 100 T HA 0.627 4.977 4.350 -0.000 0.000 0.298 100 T C -0.958 173.659 174.700 -0.137 0.000 1.031 100 T CA -0.188 61.825 62.100 -0.146 0.000 0.993 100 T CB 0.912 69.651 68.868 -0.215 0.000 1.045 100 T HN 0.472 nan 8.240 nan 0.000 0.454 101 I N 3.115 123.574 120.570 -0.185 0.000 2.418 101 I HA 0.474 4.644 4.170 -0.000 0.000 0.287 101 I C -0.985 175.029 176.117 -0.173 0.000 1.008 101 I CA -0.805 60.443 61.300 -0.085 0.000 1.104 101 I CB 1.390 39.377 38.000 -0.021 0.000 1.264 101 I HN 0.507 nan 8.210 nan 0.000 0.438 102 F N 4.196 124.181 119.950 0.058 0.000 2.399 102 F HA 0.645 5.172 4.527 -0.000 0.000 0.334 102 F C 0.651 176.502 175.800 0.084 0.000 1.097 102 F CA -0.560 57.489 58.000 0.081 0.000 1.076 102 F CB 1.544 40.604 39.000 0.100 0.000 1.162 102 F HN 0.411 nan 8.300 nan 0.000 0.495 103 A N 3.563 126.541 122.820 0.263 0.000 2.276 103 A HA 0.595 4.915 4.320 -0.000 0.000 0.316 103 A C -1.869 175.860 177.584 0.241 0.000 1.229 103 A CA -0.476 51.678 52.037 0.196 0.000 0.851 103 A CB 0.263 19.324 19.000 0.102 0.000 1.165 103 A HN 0.728 nan 8.150 nan 0.000 0.513 104 Y N 1.662 122.005 120.300 0.072 0.000 2.442 104 Y HA 0.630 5.180 4.550 -0.000 0.000 0.344 104 Y C 0.197 176.093 175.900 -0.007 0.000 0.976 104 Y CA 0.406 58.525 58.100 0.031 0.000 1.040 104 Y CB 1.933 40.399 38.460 0.011 0.000 1.228 104 Y HN 1.366 nan 8.280 nan 0.000 0.451 105 G N 4.200 112.727 108.800 -0.454 0.000 2.337 105 G HA2 0.099 4.059 3.960 -0.000 0.000 0.298 105 G HA3 0.099 4.059 3.960 -0.000 0.000 0.298 105 G C -1.940 172.790 174.900 -0.283 0.000 1.335 105 G CA -1.149 43.788 45.100 -0.271 0.000 0.875 105 G HN 0.776 nan 8.290 nan 0.000 0.579 106 Q N -0.083 119.611 119.800 -0.177 0.000 2.392 106 Q HA 0.426 4.766 4.340 -0.000 0.000 0.262 106 Q C 0.343 176.266 176.000 -0.129 0.000 1.003 106 Q CA 0.167 55.878 55.803 -0.152 0.000 0.888 106 Q CB 0.330 29.004 28.738 -0.107 0.000 1.260 106 Q HN 0.528 nan 8.270 nan 0.000 0.435 107 T N 2.661 117.142 114.554 -0.122 0.000 2.934 107 T HA 0.224 4.574 4.350 -0.000 0.000 0.306 107 T C 0.906 175.557 174.700 -0.082 0.000 1.042 107 T CA 1.070 63.111 62.100 -0.098 0.000 1.145 107 T CB 0.156 68.970 68.868 -0.089 0.000 0.982 107 T HN 0.957 nan 8.240 nan 0.000 0.544 108 G N 2.476 111.235 108.800 -0.069 0.000 2.176 108 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.253 108 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.253 108 G C 0.912 175.768 174.900 -0.072 0.000 0.979 108 G CA 0.686 45.746 45.100 -0.067 0.000 0.641 108 G HN 0.983 nan 8.290 nan 0.000 0.530 109 T N -2.350 112.165 114.554 -0.066 0.000 3.081 109 T HA 0.471 4.821 4.350 -0.000 0.000 0.250 109 T C 1.975 176.661 174.700 -0.023 0.000 1.100 109 T CA 1.475 63.540 62.100 -0.059 0.000 1.038 109 T CB 0.631 69.463 68.868 -0.060 0.000 0.962 109 T HN 2.133 nan 8.240 nan 0.000 0.516 110 G N 1.253 110.054 108.800 0.002 0.000 2.147 110 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.128 110 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.128 110 G C 0.655 175.616 174.900 0.101 0.000 1.026 110 G CA 0.074 45.222 45.100 0.081 0.000 0.693 110 G HN 0.438 nan 8.290 nan 0.000 0.499 111 K N -0.254 120.172 120.400 0.043 0.000 2.002 111 K HA -0.063 4.257 4.320 -0.000 0.000 0.209 111 K C 2.490 179.111 176.600 0.035 0.000 1.048 111 K CA 1.955 58.261 56.287 0.033 0.000 0.930 111 K CB -0.229 32.272 32.500 0.002 0.000 0.714 111 K HN 0.286 nan 8.250 nan 0.000 0.438 112 T N 0.864 115.442 114.554 0.039 0.000 2.857 112 T HA -0.087 4.263 4.350 -0.000 0.000 0.266 112 T C 1.428 176.157 174.700 0.048 0.000 1.048 112 T CA 0.725 62.840 62.100 0.025 0.000 1.139 112 T CB -0.255 68.624 68.868 0.018 0.000 0.874 112 T HN 0.169 nan 8.240 nan 0.000 0.455 113 F N 2.317 122.241 119.950 -0.043 0.000 2.126 113 F HA -0.155 4.372 4.527 0.000 0.000 0.299 113 F C 2.318 178.091 175.800 -0.046 0.000 1.096 113 F CA 1.295 59.269 58.000 -0.042 0.000 1.255 113 F CB -0.780 38.198 39.000 -0.037 0.000 0.997 113 F HN 0.052 nan 8.300 nan 0.000 0.479 114 T N 0.764 115.271 114.554 -0.078 0.000 2.737 114 T HA -0.143 4.207 4.350 -0.000 0.000 0.265 114 T C 2.050 176.645 174.700 -0.174 0.000 1.038 114 T CA 1.529 63.528 62.100 -0.168 0.000 1.144 114 T CB -0.138 68.709 68.868 -0.036 0.000 0.866 114 T HN 0.146 nan 8.240 nan 0.000 0.434 115 M N 0.855 120.389 119.600 -0.110 0.000 2.200 115 M HA 0.068 4.548 4.480 -0.000 0.000 0.265 115 M C 1.846 178.049 176.300 -0.161 0.000 1.066 115 M CA 1.549 56.785 55.300 -0.108 0.000 1.127 115 M CB -0.631 31.928 32.600 -0.068 0.000 1.379 115 M HN 0.385 nan 8.290 nan 0.000 0.420 116 E N -1.239 118.857 120.200 -0.172 0.000 2.354 116 E HA 0.353 4.703 4.350 -0.000 0.000 0.203 116 E C 1.026 177.505 176.600 -0.201 0.000 0.841 116 E CA 0.374 56.662 56.400 -0.187 0.000 1.046 116 E CB 0.534 30.144 29.700 -0.149 0.000 1.040 116 E HN 0.432 nan 8.360 nan 0.000 0.504 117 G N 1.443 110.099 108.800 -0.240 0.000 2.632 117 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.224 117 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.224 117 G C -0.611 174.251 174.900 -0.062 0.000 1.341 117 G CA -0.121 44.789 45.100 -0.316 0.000 0.880 117 G HN 0.184 nan 8.290 nan 0.000 0.566 118 E N -1.120 119.082 120.200 0.003 0.000 2.449 118 E HA 0.548 4.898 4.350 -0.000 0.000 0.278 118 E C -0.173 176.473 176.600 0.076 0.000 0.992 118 E CA -1.018 55.431 56.400 0.082 0.000 0.807 118 E CB 1.892 31.699 29.700 0.178 0.000 1.350 118 E HN 0.608 nan 8.360 nan 0.000 0.462 119 R N 0.722 121.278 120.500 0.092 0.000 2.308 119 R HA 0.314 4.654 4.340 -0.000 0.000 0.305 119 R C -0.801 175.572 176.300 0.122 0.000 1.053 119 R CA -0.193 55.977 56.100 0.116 0.000 0.957 119 R CB 0.859 31.232 30.300 0.122 0.000 1.022 119 R HN 0.415 nan 8.270 nan 0.000 0.461 120 S N 6.475 122.266 115.700 0.151 0.000 2.525 120 S HA 0.046 4.516 4.470 -0.000 0.000 0.285 120 S C -1.375 173.313 174.600 0.148 0.000 1.283 120 S CA -1.200 57.104 58.200 0.173 0.000 1.072 120 S CB 1.137 64.514 63.200 0.294 0.000 0.867 120 S HN 0.626 nan 8.310 nan 0.000 0.492 121 P HA -0.094 nan 4.420 nan 0.000 0.206 121 P C 1.532 178.867 177.300 0.059 0.000 1.209 121 P CA 1.533 64.677 63.100 0.073 0.000 0.923 121 P CB -0.676 31.058 31.700 0.056 0.000 0.761 122 N N 0.615 119.344 118.700 0.048 0.000 1.762 122 N HA -0.374 4.366 4.740 -0.000 0.000 0.132 122 N C 1.703 177.217 175.510 0.008 0.000 0.550 122 N CA 4.337 57.402 53.050 0.025 0.000 0.810 122 N CB -1.589 36.910 38.487 0.021 0.000 0.777 122 N HN 0.629 nan 8.380 nan 0.000 1.302 123 E N -2.723 117.474 120.200 -0.005 0.000 3.423 123 E HA 0.635 4.985 4.350 -0.000 0.000 0.222 123 E C 0.514 177.089 176.600 -0.041 0.000 1.236 123 E CA 1.483 57.863 56.400 -0.034 0.000 1.137 123 E CB -0.317 29.341 29.700 -0.070 0.000 3.049 123 E HN 1.843 nan 8.360 nan 0.000 0.608 124 E N -0.181 119.943 120.200 -0.127 0.000 2.307 124 E HA 0.649 4.999 4.350 -0.000 0.000 0.280 124 E C -1.670 174.752 176.600 -0.296 0.000 0.900 124 E CA -0.796 55.533 56.400 -0.119 0.000 0.790 124 E CB 0.872 30.515 29.700 -0.096 0.000 1.261 124 E HN 0.505 nan 8.360 nan 0.000 0.405 125 Y N 0.344 120.640 120.300 -0.007 0.000 2.509 125 Y HA 0.616 5.166 4.550 -0.000 0.000 0.341 125 Y C 1.445 177.323 175.900 -0.036 0.000 1.038 125 Y CA -0.547 57.536 58.100 -0.029 0.000 1.089 125 Y CB 2.559 41.005 38.460 -0.024 0.000 1.241 125 Y HN 0.674 nan 8.280 nan 0.000 0.468 126 T N -1.154 113.439 114.554 0.064 0.000 2.855 126 T HA -0.080 4.270 4.350 -0.000 0.000 0.314 126 T C 1.150 175.840 174.700 -0.017 0.000 1.077 126 T CA -0.556 61.513 62.100 -0.050 0.000 1.095 126 T CB 0.504 69.245 68.868 -0.212 0.000 0.987 126 T HN 0.937 nan 8.240 nan 0.000 0.546 127 W N 1.270 122.541 121.300 -0.049 0.000 2.392 127 W HA -0.054 4.606 4.660 -0.000 0.000 0.279 127 W C 0.790 177.246 176.519 -0.106 0.000 1.225 127 W CA 0.863 58.191 57.345 -0.028 0.000 1.233 127 W CB -0.893 28.601 29.460 0.057 0.000 1.122 127 W HN 0.667 nan 8.180 nan 0.000 0.561 128 E N 1.365 121.038 120.200 -0.879 0.000 2.265 128 E HA -0.211 4.139 4.350 -0.000 0.000 0.196 128 E C 1.740 177.997 176.600 -0.572 0.000 0.996 128 E CA 2.026 57.777 56.400 -1.082 0.000 0.832 128 E CB -0.283 28.615 29.700 -1.337 0.000 0.756 128 E HN 0.711 nan 8.360 nan 0.000 0.491 129 E N -0.270 119.737 120.200 -0.323 0.000 2.641 129 E HA 0.047 4.397 4.350 -0.000 0.000 0.224 129 E C -0.181 176.271 176.600 -0.247 0.000 0.951 129 E CA -0.258 56.015 56.400 -0.212 0.000 1.102 129 E CB 0.260 29.899 29.700 -0.101 0.000 1.091 129 E HN -0.080 nan 8.360 nan 0.000 0.507 130 D N 3.249 123.520 120.400 -0.216 0.000 2.371 130 D HA 0.033 4.673 4.640 -0.000 0.000 0.256 130 D C -1.202 174.872 176.300 -0.377 0.000 1.193 130 D CA -1.949 51.824 54.000 -0.378 0.000 0.881 130 D CB 1.621 42.381 40.800 -0.066 0.000 1.143 130 D HN -0.009 nan 8.370 nan 0.000 0.473 131 P HA -0.087 nan 4.420 nan 0.000 0.225 131 P C 1.362 178.561 177.300 -0.168 0.000 1.148 131 P CA 0.680 63.603 63.100 -0.295 0.000 0.779 131 P CB 0.335 31.866 31.700 -0.282 0.000 0.780 132 L N -1.539 119.604 121.223 -0.134 0.000 2.567 132 L HA 0.215 4.555 4.340 -0.000 0.000 0.225 132 L C 1.245 178.021 176.870 -0.158 0.000 1.119 132 L CA -0.419 54.388 54.840 -0.055 0.000 0.871 132 L CB -0.581 41.528 42.059 0.083 0.000 1.036 132 L HN -0.143 nan 8.230 nan 0.000 0.459 133 A N 0.623 123.360 122.820 -0.139 0.000 2.531 133 A HA 0.403 4.723 4.320 -0.000 0.000 0.236 133 A C 0.816 178.261 177.584 -0.232 0.000 1.062 133 A CA 0.638 52.594 52.037 -0.134 0.000 0.760 133 A CB 0.041 19.005 19.000 -0.059 0.000 0.995 133 A HN 0.292 nan 8.150 nan 0.000 0.501 134 G N 0.089 108.740 108.800 -0.248 0.000 2.641 134 G HA2 0.436 4.396 3.960 -0.000 0.000 0.239 134 G HA3 0.436 4.396 3.960 -0.000 0.000 0.239 134 G C 0.951 175.746 174.900 -0.175 0.000 1.402 134 G CA -0.258 44.676 45.100 -0.277 0.000 1.046 134 G HN 0.620 nan 8.290 nan 0.000 0.565 135 I N -0.262 120.234 120.570 -0.123 0.000 2.226 135 I HA -0.133 4.037 4.170 -0.000 0.000 0.245 135 I C 2.632 178.728 176.117 -0.035 0.000 1.100 135 I CA 1.023 62.317 61.300 -0.010 0.000 1.374 135 I CB -0.180 37.825 38.000 0.009 0.000 1.057 135 I HN 0.326 nan 8.210 nan 0.000 0.413 136 I N 0.955 121.446 120.570 -0.131 0.000 2.133 136 I HA -0.173 3.997 4.170 -0.000 0.000 0.238 136 I C -0.279 175.759 176.117 -0.131 0.000 1.074 136 I CA 1.450 62.626 61.300 -0.208 0.000 1.342 136 I CB -1.700 36.021 38.000 -0.465 0.000 1.053 136 I HN 0.155 nan 8.210 nan 0.000 0.404 137 P HA -0.187 nan 4.420 nan 0.000 0.215 137 P C 1.461 178.877 177.300 0.192 0.000 1.157 137 P CA 1.706 64.829 63.100 0.039 0.000 0.868 137 P CB -0.221 31.509 31.700 0.051 0.000 0.788 138 R N -0.676 119.810 120.500 -0.024 0.000 2.083 138 R HA -0.072 4.268 4.340 -0.000 0.000 0.237 138 R C 2.528 178.765 176.300 -0.105 0.000 1.137 138 R CA 2.059 58.022 56.100 -0.228 0.000 0.951 138 R CB -1.371 28.449 30.300 -0.800 0.000 0.851 138 R HN 0.215 nan 8.270 nan 0.000 0.434 139 T N 1.569 116.143 114.554 0.034 0.000 2.708 139 T HA -0.077 4.273 4.350 -0.000 0.000 0.266 139 T C 1.888 176.685 174.700 0.163 0.000 1.037 139 T CA 1.052 63.270 62.100 0.198 0.000 1.146 139 T CB -0.128 68.860 68.868 0.201 0.000 0.865 139 T HN 0.118 nan 8.240 nan 0.000 0.435 140 L N 0.090 121.427 121.223 0.190 0.000 2.046 140 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 140 L C 2.639 179.744 176.870 0.391 0.000 1.077 140 L CA 1.499 56.494 54.840 0.259 0.000 0.747 140 L CB -0.726 41.517 42.059 0.307 0.000 0.896 140 L HN 0.458 nan 8.230 nan 0.000 0.432 141 H N 0.015 119.292 119.070 0.345 0.000 2.319 141 H HA -0.193 4.363 4.556 -0.000 0.000 0.299 141 H C 2.158 177.603 175.328 0.196 0.000 1.092 141 H CA 1.635 57.860 56.048 0.296 0.000 1.302 141 H CB 0.371 30.196 29.762 0.106 0.000 1.373 141 H HN 0.323 nan 8.280 nan 0.000 0.497 142 Q N 0.559 120.387 119.800 0.046 0.000 2.230 142 Q HA -0.049 4.291 4.340 -0.000 0.000 0.202 142 Q C 2.700 178.663 176.000 -0.063 0.000 0.963 142 Q CA 0.579 56.361 55.803 -0.035 0.000 0.866 142 Q CB -0.082 28.726 28.738 0.118 0.000 0.931 142 Q HN 0.615 nan 8.270 nan 0.000 0.452 143 I N -0.179 120.350 120.570 -0.069 0.000 2.179 143 I HA -0.277 3.893 4.170 -0.000 0.000 0.242 143 I C 1.799 177.718 176.117 -0.330 0.000 1.088 143 I CA 1.197 62.360 61.300 -0.228 0.000 1.357 143 I CB -0.313 37.502 38.000 -0.308 0.000 1.051 143 I HN 0.062 nan 8.210 nan 0.000 0.409 144 F N 0.924 120.848 119.950 -0.043 0.000 2.146 144 F HA -0.204 4.323 4.527 -0.000 0.000 0.298 144 F C 2.586 178.336 175.800 -0.084 0.000 1.096 144 F CA 1.679 59.691 58.000 0.020 0.000 1.275 144 F CB -0.643 38.437 39.000 0.134 0.000 1.008 144 F HN 0.076 nan 8.300 nan 0.000 0.480 145 E N 0.598 120.797 120.200 -0.002 0.000 2.031 145 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 145 E C 2.097 178.650 176.600 -0.078 0.000 0.994 145 E CA 1.615 57.961 56.400 -0.089 0.000 0.800 145 E CB -0.037 29.517 29.700 -0.244 0.000 0.752 145 E HN 0.274 nan 8.360 nan 0.000 0.447 146 K N -0.020 120.312 120.400 -0.114 0.000 2.025 146 K HA -0.080 4.240 4.320 -0.000 0.000 0.207 146 K C 2.219 178.722 176.600 -0.162 0.000 1.049 146 K CA 1.347 57.566 56.287 -0.114 0.000 0.933 146 K CB -0.120 32.313 32.500 -0.112 0.000 0.714 146 K HN 0.208 nan 8.250 nan 0.000 0.438 147 L N 0.559 121.589 121.223 -0.321 0.000 2.313 147 L HA -0.091 4.249 4.340 -0.000 0.000 0.214 147 L C 2.174 178.901 176.870 -0.238 0.000 1.119 147 L CA 0.816 55.365 54.840 -0.485 0.000 0.809 147 L CB -0.430 40.888 42.059 -1.235 0.000 0.933 147 L HN 0.229 nan 8.230 nan 0.000 0.449 148 T N -0.862 113.660 114.554 -0.054 0.000 2.737 148 T HA -0.144 4.206 4.350 -0.000 0.000 0.265 148 T C 1.372 176.119 174.700 0.079 0.000 1.038 148 T CA 1.319 63.515 62.100 0.160 0.000 1.144 148 T CB -0.137 68.848 68.868 0.195 0.000 0.866 148 T HN 0.281 nan 8.240 nan 0.000 0.434 149 D N 1.148 121.562 120.400 0.024 0.000 2.219 149 D HA -0.035 4.605 4.640 -0.000 0.000 0.205 149 D C 1.977 178.284 176.300 0.011 0.000 0.970 149 D CA 0.639 54.648 54.000 0.016 0.000 0.851 149 D CB -0.464 40.335 40.800 -0.001 0.000 0.943 149 D HN 0.164 nan 8.370 nan 0.000 0.488 150 N N -0.303 118.393 118.700 -0.007 0.000 2.381 150 N HA -0.047 4.693 4.740 -0.000 0.000 0.182 150 N C 1.387 176.910 175.510 0.021 0.000 1.025 150 N CA 1.383 54.428 53.050 -0.008 0.000 0.888 150 N CB 0.255 38.718 38.487 -0.041 0.000 0.965 150 N HN 0.317 nan 8.380 nan 0.000 0.438 151 G N -2.209 106.620 108.800 0.049 0.000 2.192 151 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.193 151 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.193 151 G C 0.406 175.370 174.900 0.106 0.000 0.999 151 G CA 0.304 45.443 45.100 0.066 0.000 0.659 151 G HN 0.407 nan 8.290 nan 0.000 0.503 152 T N -0.977 113.663 114.554 0.144 0.000 0.635 152 T HA -0.059 4.291 4.350 -0.000 0.000 0.774 152 T C 0.319 175.203 174.700 0.305 0.000 0.992 152 T CA 1.829 64.121 62.100 0.321 0.000 4.076 152 T CB -0.952 68.104 68.868 0.314 0.000 2.303 152 T HN 2.123 nan 8.240 nan 0.000 0.398 153 E N 0.773 121.152 120.200 0.298 0.000 2.346 153 E HA -0.018 4.332 4.350 -0.000 0.000 0.200 153 E C -0.837 175.917 176.600 0.257 0.000 1.331 153 E CA 1.282 57.788 56.400 0.177 0.000 0.668 153 E CB -1.677 28.096 29.700 0.121 0.000 1.157 153 E HN 0.957 nan 8.360 nan 0.000 0.393 154 F N -0.969 119.016 119.950 0.058 0.000 2.645 154 F HA 0.840 5.367 4.527 -0.000 0.000 0.310 154 F C -0.366 175.477 175.800 0.073 0.000 1.102 154 F CA -0.300 57.735 58.000 0.058 0.000 0.952 154 F CB 1.466 40.486 39.000 0.032 0.000 1.326 154 F HN 0.049 nan 8.300 nan 0.000 0.456 155 S N 1.082 116.832 115.700 0.083 0.000 2.570 155 S HA 0.889 5.359 4.470 -0.000 0.000 0.286 155 S C -1.695 172.989 174.600 0.139 0.000 1.099 155 S CA -0.775 57.420 58.200 -0.009 0.000 0.913 155 S CB 1.763 64.933 63.200 -0.050 0.000 1.085 155 S HN 0.831 nan 8.310 nan 0.000 0.480 156 V N 2.535 122.504 119.914 0.092 0.000 2.540 156 V HA 0.644 4.764 4.120 -0.000 0.000 0.302 156 V C -0.472 175.645 176.094 0.038 0.000 1.035 156 V CA -0.715 61.633 62.300 0.080 0.000 0.873 156 V CB 1.568 33.400 31.823 0.016 0.000 0.992 156 V HN 1.063 nan 8.190 nan 0.000 0.428 157 K N 3.659 124.074 120.400 0.024 0.000 2.385 157 K HA 0.928 5.248 4.320 -0.000 0.000 0.248 157 K C -1.186 175.379 176.600 -0.058 0.000 0.955 157 K CA -0.865 55.412 56.287 -0.017 0.000 0.816 157 K CB 2.743 35.224 32.500 -0.032 0.000 1.250 157 K HN 0.509 nan 8.250 nan 0.000 0.434 158 V N -1.877 117.981 119.914 -0.093 0.000 2.914 158 V HA 0.799 4.918 4.120 -0.000 0.000 0.314 158 V C -0.694 175.249 176.094 -0.251 0.000 1.084 158 V CA -0.574 61.580 62.300 -0.244 0.000 0.963 158 V CB 1.483 33.200 31.823 -0.176 0.000 1.025 158 V HN 1.059 nan 8.190 nan 0.000 0.432 159 S N 3.239 118.700 115.700 -0.398 0.000 2.588 159 S HA 0.888 5.358 4.470 -0.000 0.000 0.275 159 S C -1.313 173.112 174.600 -0.292 0.000 1.130 159 S CA -0.776 57.275 58.200 -0.249 0.000 0.855 159 S CB 1.911 65.016 63.200 -0.159 0.000 1.116 159 S HN 1.707 nan 8.310 nan 0.000 0.472 160 L N 2.287 123.460 121.223 -0.083 0.000 2.446 160 L HA 0.718 5.058 4.340 -0.000 0.000 0.268 160 L C -1.561 175.349 176.870 0.066 0.000 0.975 160 L CA -0.694 54.170 54.840 0.040 0.000 0.848 160 L CB 1.385 43.542 42.059 0.164 0.000 1.225 160 L HN 0.904 nan 8.230 nan 0.000 0.410 161 L N 2.077 123.342 121.223 0.070 0.000 2.334 161 L HA 0.801 5.140 4.340 -0.000 0.000 0.276 161 L C -0.751 176.214 176.870 0.158 0.000 1.014 161 L CA -0.072 54.832 54.840 0.106 0.000 0.815 161 L CB 1.843 43.939 42.059 0.061 0.000 1.268 161 L HN 0.563 nan 8.230 nan 0.000 0.428 162 E N 4.151 124.495 120.200 0.239 0.000 2.212 162 E HA 0.566 4.916 4.350 -0.000 0.000 0.268 162 E C -1.122 175.703 176.600 0.374 0.000 0.902 162 E CA -0.576 55.991 56.400 0.278 0.000 0.779 162 E CB 2.869 32.755 29.700 0.309 0.000 1.172 162 E HN 0.623 nan 8.360 nan 0.000 0.409 163 I N 2.525 123.286 120.570 0.319 0.000 2.362 163 I HA 0.295 4.465 4.170 -0.000 0.000 0.289 163 I C -1.137 175.211 176.117 0.385 0.000 0.994 163 I CA -0.875 60.633 61.300 0.348 0.000 1.158 163 I CB 0.964 39.118 38.000 0.257 0.000 1.315 163 I HN 0.481 nan 8.210 nan 0.000 0.451 164 Y N 6.932 127.438 120.300 0.343 0.000 2.354 164 Y HA 0.292 4.842 4.550 -0.000 0.000 0.330 164 Y C 0.466 176.518 175.900 0.253 0.000 1.011 164 Y CA -0.746 57.494 58.100 0.233 0.000 1.099 164 Y CB 1.051 39.656 38.460 0.242 0.000 1.179 164 Y HN 0.698 nan 8.280 nan 0.000 0.442 165 N N 3.997 122.489 118.700 -0.346 0.000 2.727 165 N HA -0.222 4.518 4.740 -0.000 0.000 0.249 165 N C -0.426 175.083 175.510 -0.001 0.000 1.048 165 N CA 1.679 54.588 53.050 -0.235 0.000 0.714 165 N CB -0.713 37.607 38.487 -0.279 0.000 0.959 165 N HN 0.833 nan 8.380 nan 0.000 0.544 166 E N -2.117 118.110 120.200 0.046 0.000 2.791 166 E HA -0.242 4.108 4.350 -0.000 0.000 0.271 166 E C -0.853 175.780 176.600 0.054 0.000 1.044 166 E CA 1.390 57.822 56.400 0.054 0.000 0.814 166 E CB -1.457 28.258 29.700 0.025 0.000 1.400 166 E HN 0.816 nan 8.360 nan 0.000 0.423 167 E N -0.031 120.233 120.200 0.106 0.000 2.238 167 E HA 0.466 4.816 4.350 -0.000 0.000 0.267 167 E C -0.137 176.372 176.600 -0.151 0.000 0.887 167 E CA -1.143 55.230 56.400 -0.044 0.000 0.769 167 E CB 1.456 31.127 29.700 -0.048 0.000 1.187 167 E HN -0.141 nan 8.360 nan 0.000 0.416 168 L N 2.579 123.609 121.223 -0.323 0.000 2.292 168 L HA 0.412 4.752 4.340 -0.000 0.000 0.284 168 L C -0.710 175.855 176.870 -0.507 0.000 1.065 168 L CA 0.050 54.754 54.840 -0.226 0.000 0.806 168 L CB -0.108 41.883 42.059 -0.114 0.000 1.175 168 L HN 0.439 nan 8.230 nan 0.000 0.431 169 F N 0.877 120.886 119.950 0.098 0.000 2.540 169 F HA 0.361 4.888 4.527 0.000 0.000 0.317 169 F C 0.134 175.973 175.800 0.065 0.000 1.104 169 F CA -1.051 56.998 58.000 0.083 0.000 0.913 169 F CB 1.676 40.742 39.000 0.109 0.000 1.170 169 F HN 0.339 nan 8.300 nan 0.000 0.450 170 D N 3.040 123.558 120.400 0.197 0.000 2.317 170 D HA 0.210 4.850 4.640 -0.000 0.000 0.234 170 D C 0.333 176.706 176.300 0.121 0.000 1.112 170 D CA -0.073 53.999 54.000 0.121 0.000 0.840 170 D CB 1.182 42.021 40.800 0.065 0.000 1.078 170 D HN 0.396 nan 8.370 nan 0.000 0.486 171 L N 3.773 125.062 121.223 0.110 0.000 2.567 171 L HA 0.043 4.383 4.340 -0.000 0.000 0.225 171 L C 1.495 178.395 176.870 0.051 0.000 1.119 171 L CA 0.269 55.158 54.840 0.082 0.000 0.871 171 L CB -0.100 42.017 42.059 0.096 0.000 1.036 171 L HN 0.456 nan 8.230 nan 0.000 0.459 172 L N -0.688 120.563 121.223 0.047 0.000 2.556 172 L HA 0.178 4.518 4.340 -0.000 0.000 0.226 172 L C 0.968 177.852 176.870 0.022 0.000 1.089 172 L CA 0.309 55.169 54.840 0.032 0.000 0.864 172 L CB -0.336 41.739 42.059 0.028 0.000 1.067 172 L HN 0.132 nan 8.230 nan 0.000 0.477 173 N N 1.211 119.926 118.700 0.025 0.000 2.406 173 N HA 0.025 4.765 4.740 -0.000 0.000 0.265 173 N C -1.649 173.872 175.510 0.018 0.000 1.203 173 N CA -1.241 51.822 53.050 0.021 0.000 0.945 173 N CB 1.063 39.565 38.487 0.025 0.000 1.165 173 N HN 0.058 nan 8.380 nan 0.000 0.485 174 P HA -0.036 nan 4.420 nan 0.000 0.217 174 P C 0.243 177.549 177.300 0.010 0.000 1.151 174 P CA 0.835 63.941 63.100 0.010 0.000 0.828 174 P CB 0.224 31.931 31.700 0.011 0.000 0.788 175 S N -0.528 115.180 115.700 0.012 0.000 2.840 175 S HA 0.183 4.653 4.470 -0.000 0.000 0.235 175 S C 0.717 175.325 174.600 0.013 0.000 0.968 175 S CA -0.062 58.145 58.200 0.012 0.000 1.026 175 S CB -0.685 62.522 63.200 0.012 0.000 0.788 175 S HN 0.151 nan 8.310 nan 0.000 0.487 176 S N 0.763 116.472 115.700 0.015 0.000 2.546 176 S HA 0.552 5.022 4.470 -0.000 0.000 0.274 176 S C -1.104 173.508 174.600 0.020 0.000 1.121 176 S CA -0.413 57.799 58.200 0.021 0.000 0.887 176 S CB 1.476 64.693 63.200 0.029 0.000 1.094 176 S HN 0.377 nan 8.310 nan 0.000 0.474 177 D N 1.902 122.315 120.400 0.023 0.000 2.277 177 D HA 0.402 5.042 4.640 -0.000 0.000 0.249 177 D C 1.338 177.660 176.300 0.037 0.000 1.134 177 D CA -0.010 54.000 54.000 0.017 0.000 0.863 177 D CB 1.299 42.108 40.800 0.014 0.000 1.143 177 D HN 0.728 nan 8.370 nan 0.000 0.458 178 V N 1.932 121.853 119.914 0.012 0.000 2.636 178 V HA -0.195 3.925 4.120 -0.000 0.000 0.258 178 V C 2.403 178.564 176.094 0.112 0.000 1.092 178 V CA 2.990 65.303 62.300 0.021 0.000 1.110 178 V CB -0.119 31.646 31.823 -0.096 0.000 0.685 178 V HN 0.718 nan 8.190 nan 0.000 0.481 179 S N -0.824 114.929 115.700 0.090 0.000 2.561 179 S HA 0.045 4.515 4.470 -0.000 0.000 0.225 179 S C 0.730 175.485 174.600 0.258 0.000 0.977 179 S CA -0.082 58.222 58.200 0.173 0.000 0.926 179 S CB -0.430 62.812 63.200 0.071 0.000 0.769 179 S HN 0.818 nan 8.310 nan 0.000 0.533 180 E N 3.256 123.564 120.200 0.180 0.000 2.217 180 E HA 0.121 4.471 4.350 -0.000 0.000 0.279 180 E C -0.029 176.600 176.600 0.048 0.000 1.068 180 E CA -0.343 56.118 56.400 0.101 0.000 0.882 180 E CB 0.510 30.246 29.700 0.061 0.000 1.039 180 E HN 0.380 nan 8.360 nan 0.000 0.418 181 R N 3.607 124.056 120.500 -0.085 0.000 2.500 181 R HA 0.408 4.748 4.340 -0.000 0.000 0.275 181 R C -0.076 176.127 176.300 -0.161 0.000 1.051 181 R CA -0.489 55.425 56.100 -0.310 0.000 1.088 181 R CB 0.539 30.595 30.300 -0.406 0.000 1.063 181 R HN 0.373 nan 8.270 nan 0.000 0.511 182 L N 0.473 121.594 121.223 -0.171 0.000 2.387 182 L HA 0.507 4.847 4.340 -0.000 0.000 0.266 182 L C 0.790 177.619 176.870 -0.069 0.000 1.059 182 L CA -0.904 53.887 54.840 -0.081 0.000 0.801 182 L CB 1.052 43.075 42.059 -0.059 0.000 1.223 182 L HN 0.750 nan 8.230 nan 0.000 0.456 183 Q N 1.790 121.579 119.800 -0.019 0.000 2.301 183 Q HA 0.781 5.121 4.340 -0.000 0.000 0.267 183 Q C -0.715 175.294 176.000 0.015 0.000 1.035 183 Q CA -0.853 54.957 55.803 0.012 0.000 0.856 183 Q CB 2.357 31.128 28.738 0.056 0.000 1.337 183 Q HN 0.684 nan 8.270 nan 0.000 0.450 184 M N 0.250 119.859 119.600 0.015 0.000 2.591 184 M HA 0.984 5.464 4.480 -0.000 0.000 0.306 184 M C -0.962 175.371 176.300 0.056 0.000 1.190 184 M CA -0.910 54.351 55.300 -0.065 0.000 0.889 184 M CB 1.996 34.536 32.600 -0.100 0.000 1.728 184 M HN 0.846 nan 8.290 nan 0.000 0.458 185 F N -1.647 118.298 119.950 -0.008 0.000 2.643 185 F HA 0.710 5.237 4.527 -0.000 0.000 0.314 185 F C -1.176 174.621 175.800 -0.005 0.000 1.096 185 F CA -1.246 56.751 58.000 -0.005 0.000 0.953 185 F CB 0.552 39.548 39.000 -0.005 0.000 1.345 185 F HN 0.507 nan 8.300 nan 0.000 0.468 186 D N 0.939 121.469 120.400 0.217 0.000 2.443 186 D HA 0.260 4.900 4.640 -0.000 0.000 0.239 186 D C 0.144 176.539 176.300 0.157 0.000 1.136 186 D CA 0.857 54.921 54.000 0.108 0.000 0.879 186 D CB 0.598 41.459 40.800 0.103 0.000 1.195 186 D HN 0.904 nan 8.370 nan 0.000 0.443 187 D N 2.151 122.571 120.400 0.033 0.000 2.449 187 D HA 0.045 4.685 4.640 -0.000 0.000 0.236 187 D C -1.079 175.289 176.300 0.112 0.000 1.149 187 D CA -0.874 53.154 54.000 0.046 0.000 0.878 187 D CB -0.062 40.732 40.800 -0.010 0.000 1.198 187 D HN 0.169 nan 8.370 nan 0.000 0.446 188 P HA 0.030 nan 4.420 nan 0.000 0.213 188 P C 0.641 177.976 177.300 0.058 0.000 1.170 188 P CA 1.759 64.924 63.100 0.108 0.000 0.893 188 P CB 0.157 31.919 31.700 0.103 0.000 0.784 189 R N 0.114 120.639 120.500 0.042 0.000 2.415 189 R HA 0.514 4.854 4.340 -0.000 0.000 0.292 189 R C 0.016 176.324 176.300 0.013 0.000 1.295 189 R CA -0.032 56.082 56.100 0.024 0.000 1.137 189 R CB -0.872 29.439 30.300 0.019 0.000 1.135 189 R HN 0.411 nan 8.270 nan 0.000 0.560 190 N N 0.384 119.089 118.700 0.009 0.000 2.609 190 N HA 0.063 4.803 4.740 -0.000 0.000 0.353 190 N C 0.705 176.209 175.510 -0.011 0.000 0.565 190 N CA 2.661 55.708 53.050 -0.005 0.000 1.543 190 N CB -0.035 38.445 38.487 -0.012 0.000 1.565 190 N HN 1.200 nan 8.380 nan 0.000 1.799 191 K N -1.515 118.879 120.400 -0.010 0.000 3.434 191 K HA -0.042 4.278 4.320 -0.000 0.000 0.303 191 K C 0.712 177.287 176.600 -0.042 0.000 1.351 191 K CA 2.527 58.806 56.287 -0.013 0.000 0.900 191 K CB -3.171 29.327 32.500 -0.003 0.000 1.385 191 K HN 1.134 nan 8.250 nan 0.000 0.477 192 R N -0.789 119.674 120.500 -0.061 0.000 2.538 192 R HA 0.661 5.001 4.340 -0.000 0.000 0.372 192 R C 1.296 177.528 176.300 -0.114 0.000 0.950 192 R CA 1.477 57.512 56.100 -0.109 0.000 1.168 192 R CB 0.236 30.474 30.300 -0.103 0.000 1.542 192 R HN 2.066 nan 8.270 nan 0.000 0.536 193 G N -0.571 108.179 108.800 -0.082 0.000 2.660 193 G HA2 0.631 4.591 3.960 -0.000 0.000 0.290 193 G HA3 0.631 4.591 3.960 -0.000 0.000 0.290 193 G C -0.958 173.893 174.900 -0.082 0.000 1.432 193 G CA 0.240 45.290 45.100 -0.083 0.000 0.807 193 G HN 1.056 nan 8.290 nan 0.000 0.485 194 V N -2.021 117.827 119.914 -0.109 0.000 3.046 194 V HA 0.840 4.960 4.120 -0.000 0.000 0.316 194 V C -0.364 175.576 176.094 -0.257 0.000 1.104 194 V CA -1.285 60.916 62.300 -0.166 0.000 1.006 194 V CB 1.802 33.536 31.823 -0.148 0.000 1.058 194 V HN 0.716 nan 8.190 nan 0.000 0.440 195 I N 2.155 122.427 120.570 -0.498 0.000 2.404 195 I HA 0.484 4.654 4.170 -0.000 0.000 0.293 195 I C -0.651 175.090 176.117 -0.625 0.000 0.992 195 I CA -0.508 60.431 61.300 -0.602 0.000 1.149 195 I CB 1.902 39.383 38.000 -0.864 0.000 1.315 195 I HN 0.506 nan 8.210 nan 0.000 0.446 196 I N 6.180 126.552 120.570 -0.330 0.000 2.337 196 I HA 0.201 4.371 4.170 -0.000 0.000 0.285 196 I C 0.660 176.703 176.117 -0.124 0.000 1.041 196 I CA -0.559 60.617 61.300 -0.208 0.000 1.199 196 I CB 0.971 38.896 38.000 -0.125 0.000 1.370 196 I HN 0.638 nan 8.210 nan 0.000 0.470 197 K N 4.410 124.773 120.400 -0.062 0.000 2.412 197 K HA 0.456 4.776 4.320 -0.000 0.000 0.284 197 K C 1.124 177.739 176.600 0.024 0.000 1.046 197 K CA 0.388 56.706 56.287 0.052 0.000 0.999 197 K CB 0.100 32.711 32.500 0.185 0.000 0.941 197 K HN 1.042 nan 8.250 nan 0.000 0.474 198 G N 0.658 109.470 108.800 0.021 0.000 2.213 198 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.236 198 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.236 198 G C 0.238 175.139 174.900 0.002 0.000 0.991 198 G CA 0.103 45.212 45.100 0.014 0.000 0.629 198 G HN 1.412 nan 8.290 nan 0.000 0.517 199 L N 2.540 123.755 121.223 -0.012 0.000 2.534 199 L HA 0.481 4.821 4.340 -0.000 0.000 0.271 199 L C 0.236 177.096 176.870 -0.018 0.000 1.178 199 L CA -0.409 54.421 54.840 -0.017 0.000 0.907 199 L CB 0.344 42.382 42.059 -0.036 0.000 1.164 199 L HN 0.174 nan 8.230 nan 0.000 0.482 200 E N 5.348 125.541 120.200 -0.011 0.000 2.257 200 E HA 0.104 4.454 4.350 -0.000 0.000 0.278 200 E C -0.570 176.011 176.600 -0.032 0.000 1.049 200 E CA 0.184 56.576 56.400 -0.014 0.000 0.876 200 E CB 0.450 30.148 29.700 -0.003 0.000 1.035 200 E HN 0.562 nan 8.360 nan 0.000 0.419 201 E N 3.256 123.434 120.200 -0.036 0.000 2.035 201 E HA 0.289 4.639 4.350 -0.000 0.000 0.271 201 E C -0.125 176.450 176.600 -0.042 0.000 0.953 201 E CA -0.298 56.072 56.400 -0.051 0.000 0.777 201 E CB 0.882 30.553 29.700 -0.048 0.000 1.104 201 E HN 0.354 nan 8.360 nan 0.000 0.408 202 I N 2.668 123.213 120.570 -0.043 0.000 2.325 202 I HA 0.079 4.249 4.170 -0.000 0.000 0.291 202 I C 0.531 176.618 176.117 -0.049 0.000 1.019 202 I CA -0.358 60.923 61.300 -0.031 0.000 1.302 202 I CB 1.173 39.168 38.000 -0.009 0.000 1.401 202 I HN 0.305 nan 8.210 nan 0.000 0.485 203 T N 6.222 120.726 114.554 -0.083 0.000 2.853 203 T HA 0.161 4.510 4.350 -0.000 0.000 0.298 203 T C 0.065 174.613 174.700 -0.254 0.000 0.978 203 T CA -0.203 61.792 62.100 -0.175 0.000 1.152 203 T CB 0.509 69.230 68.868 -0.244 0.000 0.914 203 T HN 0.213 nan 8.240 nan 0.000 0.539 204 V N 5.551 125.385 119.914 -0.134 0.000 2.347 204 V HA 0.204 4.324 4.120 -0.000 0.000 0.280 204 V C 0.916 177.026 176.094 0.027 0.000 1.021 204 V CA -0.631 61.675 62.300 0.011 0.000 0.847 204 V CB 1.086 33.074 31.823 0.274 0.000 0.990 204 V HN 0.938 nan 8.190 nan 0.000 0.444 205 H N 3.854 122.995 119.070 0.119 0.000 2.525 205 H HA 0.152 4.708 4.556 -0.000 0.000 0.275 205 H C 0.506 175.758 175.328 -0.127 0.000 0.984 205 H CA 0.950 57.023 56.048 0.041 0.000 1.264 205 H CB 0.650 30.409 29.762 -0.005 0.000 1.432 205 H HN 0.854 nan 8.280 nan 0.000 0.549 206 N N -1.109 117.430 118.700 -0.268 0.000 3.261 206 N HA -0.018 4.722 4.740 -0.000 0.000 0.248 206 N C 0.552 175.636 175.510 -0.710 0.000 1.498 206 N CA -0.727 51.829 53.050 -0.824 0.000 0.884 206 N CB 1.416 39.713 38.487 -0.318 0.000 1.428 206 N HN -0.265 nan 8.380 nan 0.000 0.517 207 K N -0.248 119.802 120.400 -0.583 0.000 2.059 207 K HA -0.232 4.088 4.320 -0.000 0.000 0.212 207 K C 0.051 176.829 176.600 0.296 0.000 1.050 207 K CA 2.266 58.592 56.287 0.066 0.000 0.927 207 K CB -0.649 31.963 32.500 0.186 0.000 0.714 207 K HN 0.628 nan 8.250 nan 0.000 0.447 208 D N 0.578 121.080 120.400 0.170 0.000 2.178 208 D HA -0.153 4.487 4.640 -0.000 0.000 0.202 208 D C 1.909 178.328 176.300 0.197 0.000 0.974 208 D CA 1.009 55.145 54.000 0.226 0.000 0.841 208 D CB -0.047 40.823 40.800 0.117 0.000 0.953 208 D HN 0.535 nan 8.370 nan 0.000 0.478 209 E N 0.682 120.957 120.200 0.125 0.000 2.150 209 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 209 E C 2.110 178.787 176.600 0.129 0.000 0.985 209 E CA 0.356 56.829 56.400 0.122 0.000 0.814 209 E CB 0.211 29.981 29.700 0.116 0.000 0.752 209 E HN -0.070 nan 8.360 nan 0.000 0.466 210 V N 0.712 120.721 119.914 0.158 0.000 2.282 210 V HA -0.307 3.813 4.120 -0.000 0.000 0.249 210 V C 2.072 178.160 176.094 -0.011 0.000 1.057 210 V CA 2.263 64.643 62.300 0.133 0.000 1.032 210 V CB -0.713 31.241 31.823 0.219 0.000 0.645 210 V HN 0.458 nan 8.190 nan 0.000 0.447 211 Y N 1.298 121.507 120.300 -0.153 0.000 2.145 211 Y HA -0.326 4.224 4.550 -0.000 0.000 0.286 211 Y C 2.824 178.632 175.900 -0.153 0.000 1.145 211 Y CA 2.384 60.294 58.100 -0.317 0.000 1.148 211 Y CB -0.284 37.998 38.460 -0.297 0.000 0.981 211 Y HN 0.509 nan 8.280 nan 0.000 0.507 212 Q N -0.297 119.569 119.800 0.109 0.000 2.119 212 Q HA -0.132 4.207 4.340 -0.000 0.000 0.201 212 Q C 2.020 178.000 176.000 -0.033 0.000 0.972 212 Q CA 2.128 57.967 55.803 0.061 0.000 0.847 212 Q CB -0.635 28.173 28.738 0.118 0.000 0.903 212 Q HN 0.581 nan 8.270 nan 0.000 0.433 213 I N 0.833 121.394 120.570 -0.015 0.000 2.179 213 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 213 I C 2.272 178.356 176.117 -0.055 0.000 1.088 213 I CA 1.201 62.495 61.300 -0.010 0.000 1.357 213 I CB -0.179 37.841 38.000 0.034 0.000 1.051 213 I HN 0.256 nan 8.210 nan 0.000 0.409 214 L N 0.136 121.286 121.223 -0.121 0.000 2.313 214 L HA -0.140 4.200 4.340 -0.000 0.000 0.214 214 L C 2.505 179.231 176.870 -0.239 0.000 1.119 214 L CA 0.836 55.581 54.840 -0.159 0.000 0.809 214 L CB -0.457 41.465 42.059 -0.228 0.000 0.933 214 L HN 0.328 nan 8.230 nan 0.000 0.449 215 E N 0.868 120.865 120.200 -0.338 0.000 2.072 215 E HA -0.231 4.119 4.350 -0.000 0.000 0.191 215 E C 2.049 178.555 176.600 -0.156 0.000 0.985 215 E CA 1.153 57.362 56.400 -0.319 0.000 0.801 215 E CB 0.198 29.677 29.700 -0.368 0.000 0.750 215 E HN 0.379 nan 8.360 nan 0.000 0.452 216 K N -0.264 120.074 120.400 -0.103 0.000 2.097 216 K HA -0.080 4.240 4.320 -0.000 0.000 0.205 216 K C 2.176 178.745 176.600 -0.053 0.000 1.050 216 K CA 0.952 57.204 56.287 -0.058 0.000 0.938 216 K CB -0.260 32.221 32.500 -0.031 0.000 0.718 216 K HN 0.222 nan 8.250 nan 0.000 0.442 217 G N 1.383 110.152 108.800 -0.052 0.000 2.440 217 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.218 217 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.218 217 G C 1.613 176.487 174.900 -0.043 0.000 1.154 217 G CA 1.098 46.182 45.100 -0.028 0.000 0.767 217 G HN 0.366 nan 8.290 nan 0.000 0.552 218 A N 1.035 123.809 122.820 -0.076 0.000 1.930 218 A HA 0.329 4.649 4.320 -0.000 0.000 0.217 218 A C 2.816 180.361 177.584 -0.066 0.000 1.175 218 A CA 2.110 54.102 52.037 -0.074 0.000 0.627 218 A CB -0.722 18.214 19.000 -0.108 0.000 0.815 218 A HN 0.775 nan 8.150 nan 0.000 0.443 219 A N 0.003 122.782 122.820 -0.068 0.000 1.877 219 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 219 A C 2.116 179.656 177.584 -0.074 0.000 1.186 219 A CA 1.828 53.828 52.037 -0.063 0.000 0.620 219 A CB -0.444 18.524 19.000 -0.053 0.000 0.822 219 A HN 0.533 nan 8.150 nan 0.000 0.443 220 K N -0.766 119.593 120.400 -0.070 0.000 2.057 220 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 220 K C 2.346 178.859 176.600 -0.145 0.000 1.049 220 K CA 1.336 57.569 56.287 -0.090 0.000 0.931 220 K CB -0.206 32.259 32.500 -0.058 0.000 0.714 220 K HN 0.363 nan 8.250 nan 0.000 0.440 221 R N 0.315 120.751 120.500 -0.107 0.000 2.096 221 R HA -0.136 4.204 4.340 -0.000 0.000 0.240 221 R C 2.341 178.532 176.300 -0.181 0.000 1.139 221 R CA 1.992 58.021 56.100 -0.119 0.000 0.952 221 R CB -0.482 29.821 30.300 0.004 0.000 0.854 221 R HN 0.224 nan 8.270 nan 0.000 0.436 222 T N -0.112 114.371 114.554 -0.119 0.000 2.720 222 T HA -0.142 4.208 4.350 -0.000 0.000 0.268 222 T C 1.777 176.382 174.700 -0.159 0.000 1.037 222 T CA 1.939 63.972 62.100 -0.111 0.000 1.144 222 T CB -0.282 68.540 68.868 -0.077 0.000 0.864 222 T HN 0.358 nan 8.240 nan 0.000 0.444 223 T N 1.850 116.300 114.554 -0.174 0.000 2.777 223 T HA 0.036 4.386 4.350 -0.000 0.000 0.266 223 T C 2.419 176.946 174.700 -0.289 0.000 1.040 223 T CA 1.062 63.050 62.100 -0.186 0.000 1.141 223 T CB -0.533 68.245 68.868 -0.150 0.000 0.868 223 T HN 0.425 nan 8.240 nan 0.000 0.444 224 A N 1.457 124.014 122.820 -0.439 0.000 1.978 224 A HA 0.117 4.437 4.320 -0.000 0.000 0.220 224 A C 2.569 179.692 177.584 -0.768 0.000 1.170 224 A CA 1.772 53.366 52.037 -0.737 0.000 0.636 224 A CB -0.952 17.332 19.000 -1.193 0.000 0.810 224 A HN 0.509 nan 8.150 nan 0.000 0.448 225 A N -0.400 122.083 122.820 -0.563 0.000 2.067 225 A HA -0.021 4.299 4.320 -0.000 0.000 0.219 225 A C 2.285 179.749 177.584 -0.200 0.000 1.158 225 A CA 2.115 53.973 52.037 -0.298 0.000 0.661 225 A CB -1.066 17.863 19.000 -0.119 0.000 0.801 225 A HN 0.766 nan 8.150 nan 0.000 0.452 226 T N -2.539 111.895 114.554 -0.200 0.000 3.067 226 T HA 0.152 4.502 4.350 -0.000 0.000 0.261 226 T C 1.540 176.158 174.700 -0.136 0.000 1.110 226 T CA 1.001 63.020 62.100 -0.135 0.000 1.113 226 T CB -0.280 68.521 68.868 -0.111 0.000 0.917 226 T HN 0.325 nan 8.240 nan 0.000 0.499 227 L N -1.057 120.048 121.223 -0.198 0.000 2.408 227 L HA 0.488 4.828 4.340 -0.000 0.000 0.215 227 L C 0.877 177.648 176.870 -0.165 0.000 1.081 227 L CA 0.254 54.993 54.840 -0.169 0.000 0.840 227 L CB -0.110 41.831 42.059 -0.197 0.000 1.002 227 L HN 0.238 nan 8.230 nan 0.000 0.468 228 M N -0.012 119.440 119.600 -0.247 0.000 2.395 228 M HA 0.239 4.719 4.480 -0.000 0.000 0.307 228 M C -0.406 175.820 176.300 -0.124 0.000 1.091 228 M CA -0.162 54.987 55.300 -0.252 0.000 0.919 228 M CB 2.469 34.669 32.600 -0.667 0.000 1.662 228 M HN -0.015 nan 8.290 nan 0.000 0.440 229 N N 1.812 120.538 118.700 0.043 0.000 2.475 229 N HA 0.248 4.988 4.740 -0.000 0.000 0.267 229 N C 0.178 175.778 175.510 0.149 0.000 1.169 229 N CA 0.601 53.708 53.050 0.094 0.000 0.947 229 N CB 0.638 39.198 38.487 0.121 0.000 1.061 229 N HN 0.962 nan 8.380 nan 0.000 0.466 230 A N 3.539 126.411 122.820 0.085 0.000 2.687 230 A HA -0.257 4.063 4.320 -0.000 0.000 0.299 230 A C 0.684 178.339 177.584 0.117 0.000 1.497 230 A CA 1.005 53.090 52.037 0.082 0.000 0.751 230 A CB -2.448 16.593 19.000 0.069 0.000 1.048 230 A HN 0.953 nan 8.150 nan 0.000 0.464 231 Y N 1.314 121.571 120.300 -0.071 0.000 2.128 231 Y HA -0.263 4.286 4.550 -0.000 0.000 0.284 231 Y C 2.600 178.471 175.900 -0.048 0.000 1.154 231 Y CA 3.145 61.147 58.100 -0.163 0.000 1.149 231 Y CB -0.200 38.063 38.460 -0.328 0.000 0.976 231 Y HN 0.937 nan 8.280 nan 0.000 0.505 232 S N -1.082 114.600 115.700 -0.030 0.000 2.423 232 S HA -0.158 4.312 4.470 -0.000 0.000 0.231 232 S C 1.963 176.483 174.600 -0.133 0.000 1.014 232 S CA 1.051 59.193 58.200 -0.097 0.000 0.965 232 S CB -0.892 62.309 63.200 0.002 0.000 0.785 232 S HN 0.566 nan 8.310 nan 0.000 0.495 233 S N 1.371 117.015 115.700 -0.094 0.000 2.478 233 S HA 0.219 4.689 4.470 -0.000 0.000 0.222 233 S C 1.788 176.300 174.600 -0.147 0.000 1.008 233 S CA -0.327 57.809 58.200 -0.106 0.000 0.928 233 S CB -0.260 62.898 63.200 -0.071 0.000 0.781 233 S HN 0.536 nan 8.310 nan 0.000 0.518 234 R N 1.736 122.164 120.500 -0.120 0.000 2.308 234 R HA 0.246 4.586 4.340 -0.000 0.000 0.202 234 R C 0.459 176.617 176.300 -0.237 0.000 0.898 234 R CA 0.459 56.472 56.100 -0.145 0.000 1.046 234 R CB 0.338 30.625 30.300 -0.021 0.000 1.026 234 R HN 0.554 nan 8.270 nan 0.000 0.512 235 S N 0.603 116.138 115.700 -0.275 0.000 2.601 235 S HA 0.197 4.667 4.470 -0.000 0.000 0.271 235 S C -0.185 174.196 174.600 -0.365 0.000 1.305 235 S CA -0.607 57.404 58.200 -0.316 0.000 1.022 235 S CB 0.961 63.743 63.200 -0.696 0.000 0.940 235 S HN 0.142 nan 8.310 nan 0.000 0.525 236 H N 0.657 119.708 119.070 -0.031 0.000 2.457 236 H HA 0.537 5.093 4.556 -0.000 0.000 0.335 236 H C -0.573 174.773 175.328 0.030 0.000 1.115 236 H CA -0.427 55.627 56.048 0.011 0.000 1.219 236 H CB 1.720 31.512 29.762 0.051 0.000 1.471 236 H HN 0.647 nan 8.280 nan 0.000 0.491 237 S N 2.473 118.261 115.700 0.146 0.000 2.478 237 S HA 0.388 4.858 4.470 -0.000 0.000 0.312 237 S C -0.681 173.995 174.600 0.127 0.000 1.094 237 S CA -0.693 57.579 58.200 0.121 0.000 1.081 237 S CB 0.391 63.638 63.200 0.078 0.000 1.007 237 S HN 0.358 nan 8.310 nan 0.000 0.475 238 V N 6.411 126.398 119.914 0.121 0.000 2.326 238 V HA 0.467 4.587 4.120 -0.000 0.000 0.281 238 V C -0.674 175.483 176.094 0.105 0.000 1.015 238 V CA -0.707 61.644 62.300 0.086 0.000 0.823 238 V CB 0.628 32.475 31.823 0.041 0.000 1.009 238 V HN 0.851 nan 8.190 nan 0.000 0.436 239 F N 3.852 123.790 119.950 -0.021 0.000 2.415 239 F HA 0.691 5.218 4.527 0.000 0.000 0.348 239 F C 0.386 176.166 175.800 -0.032 0.000 1.119 239 F CA 0.181 58.169 58.000 -0.021 0.000 1.069 239 F CB 1.522 40.508 39.000 -0.023 0.000 1.124 239 F HN 0.413 nan 8.300 nan 0.000 0.472 240 S N 5.227 120.563 115.700 -0.607 0.000 2.502 240 S HA 0.578 5.048 4.470 -0.000 0.000 0.304 240 S C -1.234 173.059 174.600 -0.511 0.000 1.097 240 S CA -0.722 57.250 58.200 -0.381 0.000 1.045 240 S CB 1.765 64.826 63.200 -0.232 0.000 1.019 240 S HN 0.604 nan 8.310 nan 0.000 0.481 241 V N 4.053 123.833 119.914 -0.225 0.000 2.448 241 V HA 0.702 4.822 4.120 -0.000 0.000 0.295 241 V C -0.706 175.350 176.094 -0.063 0.000 1.025 241 V CA 0.017 62.243 62.300 -0.124 0.000 0.859 241 V CB 1.685 33.537 31.823 0.048 0.000 0.988 241 V HN 0.891 nan 8.190 nan 0.000 0.431 242 T N 8.329 122.857 114.554 -0.044 0.000 2.807 242 T HA 0.635 4.985 4.350 -0.000 0.000 0.279 242 T C -0.446 174.283 174.700 0.048 0.000 0.993 242 T CA -0.119 61.976 62.100 -0.008 0.000 0.970 242 T CB 1.090 69.971 68.868 0.022 0.000 0.950 242 T HN 0.559 nan 8.240 nan 0.000 0.441 243 I N 3.330 123.905 120.570 0.009 0.000 2.418 243 I HA 0.325 4.495 4.170 -0.000 0.000 0.287 243 I C -0.021 176.102 176.117 0.011 0.000 1.008 243 I CA -0.846 60.487 61.300 0.055 0.000 1.104 243 I CB 1.304 39.302 38.000 -0.002 0.000 1.264 243 I HN 0.528 nan 8.210 nan 0.000 0.438 244 H N 7.458 126.558 119.070 0.049 0.000 2.519 244 H HA 0.561 5.117 4.556 -0.000 0.000 0.316 244 H C -0.794 174.589 175.328 0.092 0.000 1.065 244 H CA -0.577 55.498 56.048 0.046 0.000 1.264 244 H CB 1.821 31.600 29.762 0.029 0.000 1.413 244 H HN 0.393 nan 8.280 nan 0.000 0.465 245 M N 2.480 122.162 119.600 0.136 0.000 2.393 245 M HA 0.340 4.820 4.480 -0.000 0.000 0.316 245 M C 0.410 176.767 176.300 0.095 0.000 1.087 245 M CA -0.669 54.711 55.300 0.133 0.000 0.937 245 M CB 1.950 34.591 32.600 0.069 0.000 1.668 245 M HN 0.587 nan 8.290 nan 0.000 0.438 257 K N -0.427 119.948 120.400 -0.041 0.000 10.072 257 K HA -0.192 4.128 4.320 -0.000 0.000 0.514 257 K C -0.435 176.102 176.600 -0.106 0.000 0.380 257 K CA 2.231 58.493 56.287 -0.042 0.000 1.951 257 K CB -1.465 31.006 32.500 -0.047 0.000 0.727 257 K HN 0.664 nan 8.250 nan 0.000 1.125 258 I N 0.852 121.326 120.570 -0.160 0.000 2.468 258 I HA 0.523 4.693 4.170 -0.000 0.000 0.284 258 I C 0.109 176.117 176.117 -0.181 0.000 1.038 258 I CA -0.471 60.669 61.300 -0.266 0.000 1.083 258 I CB 1.906 39.696 38.000 -0.350 0.000 1.223 258 I HN 0.423 nan 8.210 nan 0.000 0.443 259 G N 4.773 113.484 108.800 -0.149 0.000 2.448 259 G HA2 0.673 4.633 3.960 -0.000 0.000 0.324 259 G HA3 0.673 4.633 3.960 -0.000 0.000 0.324 259 G C -1.431 173.425 174.900 -0.074 0.000 1.203 259 G CA -0.551 44.500 45.100 -0.082 0.000 0.954 259 G HN 0.520 nan 8.290 nan 0.000 0.480 260 K N 0.937 121.310 120.400 -0.044 0.000 2.482 260 K HA 0.571 4.891 4.320 -0.000 0.000 0.251 260 K C -1.900 174.686 176.600 -0.024 0.000 0.936 260 K CA -0.814 55.448 56.287 -0.042 0.000 0.791 260 K CB 2.198 34.666 32.500 -0.054 0.000 1.213 260 K HN 0.350 nan 8.250 nan 0.000 0.428 261 L N 3.809 125.020 121.223 -0.020 0.000 2.349 261 L HA 0.485 4.825 4.340 -0.000 0.000 0.278 261 L C -1.626 175.236 176.870 -0.012 0.000 0.996 261 L CA -0.133 54.704 54.840 -0.006 0.000 0.825 261 L CB 1.414 43.489 42.059 0.027 0.000 1.243 261 L HN 0.646 nan 8.230 nan 0.000 0.412 262 N N 5.583 124.258 118.700 -0.043 0.000 2.419 262 N HA 0.649 5.389 4.740 -0.000 0.000 0.277 262 N C -1.390 174.078 175.510 -0.070 0.000 1.006 262 N CA -0.428 52.584 53.050 -0.064 0.000 0.923 262 N CB 1.471 39.885 38.487 -0.123 0.000 1.140 262 N HN 0.486 nan 8.380 nan 0.000 0.488 263 L N 2.350 123.583 121.223 0.018 0.000 2.319 263 L HA 0.564 4.904 4.340 -0.000 0.000 0.281 263 L C -0.936 175.929 176.870 -0.008 0.000 1.005 263 L CA -0.998 53.845 54.840 0.005 0.000 0.828 263 L CB 1.460 43.571 42.059 0.087 0.000 1.227 263 L HN 0.228 nan 8.230 nan 0.000 0.415 264 V N 1.567 121.426 119.914 -0.093 0.000 2.378 264 V HA 0.270 4.390 4.120 -0.000 0.000 0.288 264 V C -0.617 175.527 176.094 0.083 0.000 1.016 264 V CA -0.501 61.783 62.300 -0.026 0.000 0.840 264 V CB 1.878 33.611 31.823 -0.149 0.000 0.994 264 V HN 0.603 nan 8.190 nan 0.000 0.431 265 D N 5.210 125.667 120.400 0.095 0.000 2.428 265 D HA 0.402 5.042 4.640 -0.000 0.000 0.221 265 D C -0.125 176.244 176.300 0.114 0.000 1.123 265 D CA -0.096 53.956 54.000 0.086 0.000 0.869 265 D CB 0.787 41.609 40.800 0.037 0.000 1.032 265 D HN 0.378 nan 8.370 nan 0.000 0.506 266 L N 1.837 123.153 121.223 0.155 0.000 2.466 266 L HA 0.457 4.797 4.340 -0.000 0.000 0.257 266 L C 1.170 178.008 176.870 -0.054 0.000 1.189 266 L CA -0.952 54.008 54.840 0.201 0.000 0.813 266 L CB 0.659 42.869 42.059 0.252 0.000 1.118 266 L HN 0.372 nan 8.230 nan 0.000 0.471 267 A N 0.807 123.458 122.820 -0.282 0.000 2.466 267 A HA 0.405 4.725 4.320 -0.000 0.000 0.238 267 A C 0.619 178.039 177.584 -0.274 0.000 1.074 267 A CA 0.106 51.892 52.037 -0.418 0.000 0.774 267 A CB -0.106 18.474 19.000 -0.699 0.000 1.015 267 A HN 0.809 nan 8.150 nan 0.000 0.498 268 G N 0.275 108.932 108.800 -0.238 0.000 2.321 268 G HA2 0.300 4.260 3.960 -0.000 0.000 0.237 268 G HA3 0.300 4.260 3.960 -0.000 0.000 0.237 268 G C 1.057 175.795 174.900 -0.270 0.000 1.282 268 G CA 0.393 45.355 45.100 -0.229 0.000 0.886 268 G HN 1.495 nan 8.290 nan 0.000 0.528 269 S N 0.851 116.332 115.700 -0.365 0.000 2.522 269 S HA -0.084 4.386 4.470 -0.000 0.000 0.227 269 S C 1.748 176.211 174.600 -0.228 0.000 0.986 269 S CA 0.971 58.918 58.200 -0.422 0.000 0.929 269 S CB 0.069 62.850 63.200 -0.700 0.000 0.769 269 S HN 0.779 nan 8.310 nan 0.000 0.529 270 E N 2.294 122.392 120.200 -0.170 0.000 2.418 270 E HA -0.105 4.245 4.350 -0.000 0.000 0.197 270 E C 0.738 177.284 176.600 -0.091 0.000 1.026 270 E CA 0.547 56.883 56.400 -0.107 0.000 0.862 270 E CB -0.760 28.887 29.700 -0.089 0.000 0.799 270 E HN 0.491 nan 8.360 nan 0.000 0.518 271 N N 1.346 119.981 118.700 -0.109 0.000 2.571 271 N HA 0.054 4.794 4.740 -0.000 0.000 0.189 271 N C 1.106 176.576 175.510 -0.068 0.000 1.154 271 N CA 0.737 53.736 53.050 -0.086 0.000 0.907 271 N CB 0.173 38.599 38.487 -0.100 0.000 0.977 271 N HN 0.534 nan 8.380 nan 0.000 0.449 290 Q N 1.162 120.973 119.800 0.018 0.000 2.084 290 Q HA 0.081 4.421 4.340 -0.000 0.000 0.202 290 Q C 1.075 177.089 176.000 0.023 0.000 0.978 290 Q CA 2.208 58.022 55.803 0.018 0.000 0.844 290 Q CB 0.028 28.773 28.738 0.012 0.000 0.898 290 Q HN 0.534 nan 8.270 nan 0.000 0.426 291 S N -0.215 115.506 115.700 0.035 0.000 2.383 291 S HA -0.022 4.448 4.470 -0.000 0.000 0.227 291 S C 1.680 176.261 174.600 -0.031 0.000 1.026 291 S CA 0.837 59.012 58.200 -0.042 0.000 0.981 291 S CB -0.297 62.786 63.200 -0.194 0.000 0.818 291 S HN 0.412 nan 8.310 nan 0.000 0.472 292 L N 1.162 122.450 121.223 0.108 0.000 2.017 292 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 292 L C 2.310 179.200 176.870 0.033 0.000 1.073 292 L CA 1.097 56.004 54.840 0.113 0.000 0.745 292 L CB -0.388 41.739 42.059 0.114 0.000 0.894 292 L HN 0.321 nan 8.230 nan 0.000 0.432 293 L N -0.195 121.042 121.223 0.024 0.000 2.013 293 L HA -0.256 4.084 4.340 -0.000 0.000 0.212 293 L C 2.514 179.397 176.870 0.021 0.000 1.073 293 L CA 2.339 57.189 54.840 0.017 0.000 0.753 293 L CB -1.314 40.755 42.059 0.017 0.000 0.890 293 L HN 0.329 nan 8.230 nan 0.000 0.432 294 T N -0.028 114.532 114.554 0.010 0.000 2.904 294 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 294 T C 1.832 176.523 174.700 -0.014 0.000 1.059 294 T CA 0.893 62.991 62.100 -0.003 0.000 1.137 294 T CB -0.210 68.655 68.868 -0.004 0.000 0.879 294 T HN 0.167 nan 8.240 nan 0.000 0.467 295 L N 1.755 122.972 121.223 -0.010 0.000 2.042 295 L HA 0.075 4.415 4.340 -0.000 0.000 0.210 295 L C 2.481 179.358 176.870 0.012 0.000 1.076 295 L CA 1.940 56.768 54.840 -0.019 0.000 0.749 295 L CB -1.143 40.903 42.059 -0.022 0.000 0.893 295 L HN 0.273 nan 8.230 nan 0.000 0.432 296 G N -0.980 107.860 108.800 0.067 0.000 2.408 296 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.217 296 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.217 296 G C 1.742 176.735 174.900 0.154 0.000 1.150 296 G CA 0.695 45.938 45.100 0.239 0.000 0.776 296 G HN 0.407 nan 8.290 nan 0.000 0.542 297 R N -0.291 120.244 120.500 0.058 0.000 2.090 297 R HA 0.057 4.397 4.340 -0.000 0.000 0.228 297 R C 2.611 178.867 176.300 -0.074 0.000 1.110 297 R CA 0.767 56.866 56.100 -0.001 0.000 0.973 297 R CB -0.397 29.898 30.300 -0.009 0.000 0.869 297 R HN 0.271 nan 8.270 nan 0.000 0.440 298 V N 1.418 121.267 119.914 -0.108 0.000 2.343 298 V HA -0.245 3.875 4.120 -0.000 0.000 0.247 298 V C 2.253 178.255 176.094 -0.153 0.000 1.051 298 V CA 1.472 63.646 62.300 -0.210 0.000 1.036 298 V CB -0.366 31.326 31.823 -0.218 0.000 0.654 298 V HN 0.240 nan 8.190 nan 0.000 0.451 299 I N 0.201 120.721 120.570 -0.084 0.000 2.163 299 I HA -0.221 3.949 4.170 -0.000 0.000 0.243 299 I C 2.556 178.618 176.117 -0.092 0.000 1.085 299 I CA 2.025 63.278 61.300 -0.078 0.000 1.347 299 I CB -1.772 36.200 38.000 -0.046 0.000 1.044 299 I HN 0.330 nan 8.210 nan 0.000 0.408 300 T N 1.421 115.924 114.554 -0.084 0.000 2.708 300 T HA -0.136 4.214 4.350 -0.000 0.000 0.266 300 T C 2.045 176.694 174.700 -0.086 0.000 1.037 300 T CA 1.731 63.775 62.100 -0.094 0.000 1.146 300 T CB -0.352 68.473 68.868 -0.072 0.000 0.865 300 T HN 0.464 nan 8.240 nan 0.000 0.435 301 A N 0.937 123.698 122.820 -0.098 0.000 1.933 301 A HA 0.002 4.322 4.320 -0.000 0.000 0.218 301 A C 2.302 179.828 177.584 -0.097 0.000 1.175 301 A CA 1.228 53.202 52.037 -0.104 0.000 0.628 301 A CB -0.797 18.108 19.000 -0.157 0.000 0.814 301 A HN 0.482 nan 8.150 nan 0.000 0.444 302 L N -0.852 120.308 121.223 -0.105 0.000 2.072 302 L HA -0.118 4.222 4.340 -0.000 0.000 0.205 302 L C 2.487 179.324 176.870 -0.055 0.000 1.079 302 L CA 0.868 55.666 54.840 -0.071 0.000 0.752 302 L CB -0.401 41.624 42.059 -0.057 0.000 0.906 302 L HN 0.242 nan 8.230 nan 0.000 0.436 303 V N -0.348 119.527 119.914 -0.066 0.000 2.453 303 V HA -0.219 3.901 4.120 -0.000 0.000 0.247 303 V C 1.909 177.971 176.094 -0.052 0.000 1.048 303 V CA 1.596 63.859 62.300 -0.062 0.000 1.049 303 V CB -0.360 31.416 31.823 -0.079 0.000 0.672 303 V HN 0.443 nan 8.190 nan 0.000 0.457 304 E N -0.600 119.568 120.200 -0.053 0.000 2.479 304 E HA 0.130 4.480 4.350 -0.000 0.000 0.193 304 E C 0.535 177.115 176.600 -0.033 0.000 1.049 304 E CA -0.219 56.156 56.400 -0.041 0.000 0.870 304 E CB 0.143 29.818 29.700 -0.042 0.000 0.944 304 E HN 0.435 nan 8.360 nan 0.000 0.492 305 R N 0.403 120.882 120.500 -0.034 0.000 3.875 305 R HA -0.149 4.191 4.340 -0.000 0.000 0.321 305 R C 0.188 176.476 176.300 -0.019 0.000 1.196 305 R CA 0.893 56.978 56.100 -0.024 0.000 0.868 305 R CB -2.850 27.440 30.300 -0.017 0.000 1.333 305 R HN 0.287 nan 8.270 nan 0.000 0.522 306 T N -1.322 113.217 114.554 -0.025 0.000 2.906 306 T HA 0.173 4.523 4.350 -0.000 0.000 0.320 306 T C -0.300 174.398 174.700 -0.003 0.000 1.088 306 T CA -0.912 61.181 62.100 -0.012 0.000 1.120 306 T CB 0.898 69.757 68.868 -0.015 0.000 1.000 306 T HN -0.048 nan 8.240 nan 0.000 0.550 307 P HA -0.102 nan 4.420 nan 0.000 0.215 307 P C 0.431 177.776 177.300 0.074 0.000 1.157 307 P CA 1.278 64.405 63.100 0.045 0.000 0.863 307 P CB -0.219 31.512 31.700 0.051 0.000 0.787 308 H N 0.451 119.511 119.070 -0.017 0.000 2.594 308 H HA 0.403 4.959 4.556 -0.000 0.000 0.304 308 H C -0.983 174.306 175.328 -0.066 0.000 1.068 308 H CA -0.672 55.363 56.048 -0.020 0.000 1.308 308 H CB 0.281 30.035 29.762 -0.014 0.000 1.409 308 H HN -0.295 nan 8.280 nan 0.000 0.460 309 V N 8.958 128.550 119.914 -0.536 0.000 2.364 309 V HA 0.226 4.346 4.120 -0.000 0.000 0.272 309 V C -1.722 173.812 176.094 -0.932 0.000 1.036 309 V CA -1.554 60.345 62.300 -0.668 0.000 0.880 309 V CB 1.434 32.861 31.823 -0.660 0.000 0.991 309 V HN 0.871 nan 8.190 nan 0.000 0.460 310 P HA 0.068 nan 4.420 nan 0.000 0.237 310 P C 0.468 177.646 177.300 -0.202 0.000 1.723 310 P CA -0.069 62.794 63.100 -0.395 0.000 0.882 310 P CB -0.150 31.477 31.700 -0.121 0.000 1.810 311 Y N 1.719 121.946 120.300 -0.122 0.000 2.151 311 Y HA -0.236 4.314 4.550 0.000 0.000 0.284 311 Y C 2.546 178.437 175.900 -0.016 0.000 1.166 311 Y CA 1.776 59.844 58.100 -0.053 0.000 1.163 311 Y CB -1.085 37.348 38.460 -0.045 0.000 0.974 311 Y HN 0.201 nan 8.280 nan 0.000 0.511 312 R N 0.785 121.388 120.500 0.172 0.000 2.339 312 R HA -0.030 4.310 4.340 -0.000 0.000 0.199 312 R C 0.897 177.252 176.300 0.091 0.000 1.018 312 R CA 1.163 57.339 56.100 0.127 0.000 1.036 312 R CB -0.522 29.861 30.300 0.139 0.000 0.899 312 R HN 0.384 nan 8.270 nan 0.000 0.473 313 E N 1.288 121.534 120.200 0.077 0.000 2.489 313 E HA 0.023 4.373 4.350 -0.000 0.000 0.193 313 E C -0.260 176.363 176.600 0.037 0.000 1.057 313 E CA 0.270 56.704 56.400 0.057 0.000 0.866 313 E CB 0.549 30.282 29.700 0.055 0.000 0.916 313 E HN 0.454 nan 8.360 nan 0.000 0.500 314 S N -0.901 114.821 115.700 0.036 0.000 2.547 314 S HA 0.266 4.736 4.470 -0.000 0.000 0.270 314 S C 0.498 175.108 174.600 0.016 0.000 1.150 314 S CA -0.987 57.224 58.200 0.018 0.000 0.850 314 S CB 1.862 65.062 63.200 -0.000 0.000 1.118 314 S HN -0.235 nan 8.310 nan 0.000 0.461 315 K N 0.667 121.070 120.400 0.005 0.000 2.032 315 K HA -0.076 4.244 4.320 -0.000 0.000 0.209 315 K C 1.858 178.452 176.600 -0.010 0.000 1.048 315 K CA 1.471 57.758 56.287 0.000 0.000 0.927 315 K CB -0.998 31.504 32.500 0.003 0.000 0.712 315 K HN 0.594 nan 8.250 nan 0.000 0.441 316 L N 1.687 122.885 121.223 -0.042 0.000 1.989 316 L HA -0.182 4.158 4.340 -0.000 0.000 0.211 316 L C 2.302 179.179 176.870 0.011 0.000 1.071 316 L CA 2.494 57.298 54.840 -0.061 0.000 0.749 316 L CB -1.117 40.812 42.059 -0.217 0.000 0.890 316 L HN 0.399 nan 8.230 nan 0.000 0.431 317 T N -3.599 110.974 114.554 0.031 0.000 2.995 317 T HA -0.097 4.253 4.350 -0.000 0.000 0.269 317 T C 1.995 176.769 174.700 0.124 0.000 1.091 317 T CA 0.837 63.003 62.100 0.110 0.000 1.128 317 T CB -0.415 68.525 68.868 0.119 0.000 0.891 317 T HN 0.352 nan 8.240 nan 0.000 0.492 318 R N 0.494 121.035 120.500 0.068 0.000 2.073 318 R HA 0.215 4.555 4.340 -0.000 0.000 0.229 318 R C 2.428 178.722 176.300 -0.010 0.000 1.120 318 R CA 1.285 57.405 56.100 0.032 0.000 0.967 318 R CB -0.440 29.873 30.300 0.022 0.000 0.862 318 R HN 0.412 nan 8.270 nan 0.000 0.436 319 I N 0.713 121.279 120.570 -0.007 0.000 2.252 319 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 319 I C 1.478 177.585 176.117 -0.016 0.000 1.102 319 I CA 1.270 62.555 61.300 -0.025 0.000 1.385 319 I CB 0.022 38.010 38.000 -0.020 0.000 1.064 319 I HN 0.118 nan 8.210 nan 0.000 0.414 320 L N 0.448 121.689 121.223 0.029 0.000 2.791 320 L HA 0.122 4.462 4.340 -0.000 0.000 0.239 320 L C 1.995 178.902 176.870 0.062 0.000 1.203 320 L CA -0.042 54.837 54.840 0.064 0.000 1.002 320 L CB -0.203 41.960 42.059 0.173 0.000 1.295 320 L HN 0.279 nan 8.230 nan 0.000 0.504 321 Q N 1.127 120.904 119.800 -0.038 0.000 2.096 321 Q HA -0.307 4.033 4.340 -0.000 0.000 0.208 321 Q C 1.518 177.388 176.000 -0.217 0.000 0.993 321 Q CA 2.467 58.123 55.803 -0.244 0.000 0.862 321 Q CB 0.082 28.533 28.738 -0.477 0.000 0.915 321 Q HN 0.453 nan 8.270 nan 0.000 0.416 322 D N -0.920 119.400 120.400 -0.133 0.000 2.310 322 D HA -0.046 4.594 4.640 -0.000 0.000 0.212 322 D C 1.333 177.632 176.300 -0.002 0.000 0.965 322 D CA 0.944 54.895 54.000 -0.082 0.000 0.879 322 D CB 0.055 40.818 40.800 -0.063 0.000 0.921 322 D HN 0.191 nan 8.370 nan 0.000 0.510 323 S N -0.776 114.955 115.700 0.051 0.000 2.496 323 S HA 0.082 4.552 4.470 -0.000 0.000 0.224 323 S C 0.268 174.972 174.600 0.174 0.000 0.996 323 S CA 0.073 58.350 58.200 0.128 0.000 0.927 323 S CB 0.430 63.746 63.200 0.193 0.000 0.774 323 S HN 0.169 nan 8.310 nan 0.000 0.524 324 L N 1.736 123.059 121.223 0.166 0.000 2.371 324 L HA 0.462 4.802 4.340 -0.000 0.000 0.262 324 L C 1.145 178.121 176.870 0.176 0.000 1.054 324 L CA 0.141 55.085 54.840 0.173 0.000 0.924 324 L CB -0.472 41.718 42.059 0.218 0.000 1.295 324 L HN 0.337 nan 8.230 nan 0.000 0.441 325 G N 1.615 110.479 108.800 0.106 0.000 2.141 325 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.242 325 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.242 325 G C 0.509 175.444 174.900 0.058 0.000 0.982 325 G CA 0.104 45.258 45.100 0.090 0.000 0.662 325 G HN 0.830 nan 8.290 nan 0.000 0.527 326 G N -0.947 107.875 108.800 0.036 0.000 2.940 326 G HA2 0.588 4.548 3.960 -0.000 0.000 0.164 326 G HA3 0.588 4.548 3.960 -0.000 0.000 0.164 326 G C 0.599 175.509 174.900 0.016 0.000 1.326 326 G CA -0.358 44.744 45.100 0.002 0.000 1.020 326 G HN 0.304 nan 8.290 nan 0.000 0.586 327 R N -0.420 120.088 120.500 0.013 0.000 2.466 327 R HA 0.242 4.582 4.340 -0.000 0.000 0.279 327 R C -0.229 176.104 176.300 0.055 0.000 0.976 327 R CA 0.007 56.128 56.100 0.035 0.000 1.081 327 R CB 0.505 30.822 30.300 0.028 0.000 1.215 327 R HN 0.252 nan 8.270 nan 0.000 0.546 328 T N 1.098 115.676 114.554 0.039 0.000 2.829 328 T HA 0.324 4.674 4.350 -0.000 0.000 0.282 328 T C 0.266 174.982 174.700 0.028 0.000 0.990 328 T CA -0.508 61.617 62.100 0.041 0.000 1.028 328 T CB 1.346 70.230 68.868 0.026 0.000 0.951 328 T HN 0.293 nan 8.240 nan 0.000 0.460 329 R N 1.988 122.488 120.500 0.001 0.000 2.248 329 R HA 0.557 4.897 4.340 -0.000 0.000 0.328 329 R C 0.190 176.489 176.300 -0.002 0.000 1.067 329 R CA -0.448 55.631 56.100 -0.036 0.000 0.924 329 R CB -0.562 29.663 30.300 -0.126 0.000 1.013 329 R HN 0.719 nan 8.270 nan 0.000 0.454 330 T N 1.445 116.019 114.554 0.034 0.000 2.829 330 T HA 0.594 4.944 4.350 -0.000 0.000 0.280 330 T C -0.460 174.297 174.700 0.096 0.000 0.999 330 T CA -0.335 61.819 62.100 0.090 0.000 0.983 330 T CB 1.575 70.551 68.868 0.180 0.000 0.968 330 T HN 0.580 nan 8.240 nan 0.000 0.446 331 S N 1.981 117.752 115.700 0.118 0.000 2.542 331 S HA 0.700 5.170 4.470 -0.000 0.000 0.293 331 S C -0.723 174.001 174.600 0.207 0.000 1.089 331 S CA -0.730 57.543 58.200 0.121 0.000 0.961 331 S CB 1.048 64.292 63.200 0.072 0.000 1.062 331 S HN 0.544 nan 8.310 nan 0.000 0.483 332 I N 2.346 123.020 120.570 0.173 0.000 2.465 332 I HA 0.462 4.632 4.170 -0.000 0.000 0.291 332 I C -1.023 175.170 176.117 0.126 0.000 1.014 332 I CA -0.585 60.829 61.300 0.191 0.000 1.093 332 I CB 1.599 39.658 38.000 0.098 0.000 1.267 332 I HN 0.449 nan 8.210 nan 0.000 0.431 333 I N 5.622 126.276 120.570 0.140 0.000 2.328 333 I HA 0.425 4.595 4.170 -0.000 0.000 0.287 333 I C 0.300 176.476 176.117 0.099 0.000 1.012 333 I CA -0.397 60.962 61.300 0.098 0.000 1.195 333 I CB 1.476 39.526 38.000 0.084 0.000 1.350 333 I HN 0.587 nan 8.210 nan 0.000 0.464 334 A N 4.930 127.769 122.820 0.032 0.000 2.276 334 A HA 0.607 4.927 4.320 -0.000 0.000 0.300 334 A C 0.317 177.910 177.584 0.015 0.000 1.235 334 A CA -0.409 51.656 52.037 0.047 0.000 0.867 334 A CB 0.232 19.193 19.000 -0.066 0.000 1.137 334 A HN 0.704 nan 8.150 nan 0.000 0.527 335 T N 0.979 115.560 114.554 0.045 0.000 2.829 335 T HA 0.696 5.046 4.350 -0.000 0.000 0.282 335 T C -0.059 174.636 174.700 -0.009 0.000 0.990 335 T CA -0.468 61.642 62.100 0.017 0.000 1.028 335 T CB 0.614 69.495 68.868 0.021 0.000 0.951 335 T HN 0.945 nan 8.240 nan 0.000 0.460 336 I N -0.891 119.665 120.570 -0.022 0.000 2.969 336 I HA 0.779 4.949 4.170 -0.000 0.000 0.307 336 I C -0.356 175.725 176.117 -0.061 0.000 1.149 336 I CA -1.184 60.091 61.300 -0.042 0.000 1.008 336 I CB 2.297 40.272 38.000 -0.042 0.000 1.232 336 I HN 0.669 nan 8.210 nan 0.000 0.435 337 S N 2.823 118.468 115.700 -0.092 0.000 2.585 337 S HA 0.554 5.024 4.470 -0.000 0.000 0.277 337 S C -1.700 172.804 174.600 -0.161 0.000 1.241 337 S CA -1.467 56.643 58.200 -0.150 0.000 1.041 337 S CB 1.106 64.195 63.200 -0.185 0.000 0.987 337 S HN 0.681 nan 8.310 nan 0.000 0.512 338 P HA 0.198 nan 4.420 nan 0.000 0.245 338 P C 0.003 177.156 177.300 -0.244 0.000 1.206 338 P CA 0.164 63.164 63.100 -0.166 0.000 0.781 338 P CB -0.105 31.553 31.700 -0.070 0.000 0.994 339 A N 0.713 123.269 122.820 -0.440 0.000 2.327 339 A HA 0.389 4.709 4.320 -0.000 0.000 0.283 339 A C 1.665 179.114 177.584 -0.225 0.000 1.127 339 A CA 0.072 51.842 52.037 -0.446 0.000 0.810 339 A CB 0.470 19.092 19.000 -0.631 0.000 1.066 339 A HN 0.129 nan 8.150 nan 0.000 0.492 340 S N 2.225 117.788 115.700 -0.228 0.000 2.387 340 S HA -0.238 4.232 4.470 -0.000 0.000 0.230 340 S C 1.637 176.160 174.600 -0.130 0.000 1.035 340 S CA 1.736 59.769 58.200 -0.278 0.000 1.014 340 S CB -1.050 61.764 63.200 -0.644 0.000 0.836 340 S HN 1.208 nan 8.310 nan 0.000 0.466 341 L N -0.510 120.657 121.223 -0.094 0.000 2.465 341 L HA 0.256 4.596 4.340 -0.000 0.000 0.224 341 L C 0.992 177.829 176.870 -0.056 0.000 1.145 341 L CA 1.202 56.012 54.840 -0.049 0.000 0.834 341 L CB -0.785 41.257 42.059 -0.029 0.000 0.944 341 L HN 0.132 nan 8.230 nan 0.000 0.451 342 N N -0.051 118.599 118.700 -0.083 0.000 2.235 342 N HA 0.160 4.900 4.740 -0.000 0.000 0.209 342 N C 1.593 177.074 175.510 -0.049 0.000 1.122 342 N CA -0.191 52.816 53.050 -0.071 0.000 0.845 342 N CB 0.387 38.815 38.487 -0.100 0.000 1.004 342 N HN 0.275 nan 8.380 nan 0.000 0.499 343 L N 0.896 122.095 121.223 -0.040 0.000 2.010 343 L HA -0.297 4.043 4.340 -0.000 0.000 0.219 343 L C 1.757 178.631 176.870 0.007 0.000 1.077 343 L CA 1.733 56.565 54.840 -0.013 0.000 0.773 343 L CB -0.018 42.041 42.059 -0.001 0.000 0.892 343 L HN 0.328 nan 8.230 nan 0.000 0.436 344 E N -0.381 119.823 120.200 0.008 0.000 2.072 344 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 344 E C 2.083 178.697 176.600 0.022 0.000 0.985 344 E CA 0.857 57.270 56.400 0.022 0.000 0.801 344 E CB -0.204 29.507 29.700 0.019 0.000 0.750 344 E HN 0.529 nan 8.360 nan 0.000 0.452 345 E N 0.270 120.471 120.200 0.001 0.000 2.106 345 E HA -0.063 4.287 4.350 -0.000 0.000 0.192 345 E C 2.083 178.686 176.600 0.005 0.000 0.984 345 E CA 0.874 57.272 56.400 -0.004 0.000 0.806 345 E CB -0.361 29.318 29.700 -0.034 0.000 0.750 345 E HN 0.200 nan 8.360 nan 0.000 0.458 346 T N 1.844 116.395 114.554 -0.006 0.000 2.737 346 T HA -0.039 4.311 4.350 -0.000 0.000 0.265 346 T C 2.121 176.824 174.700 0.005 0.000 1.038 346 T CA 0.623 62.718 62.100 -0.008 0.000 1.144 346 T CB -0.189 68.666 68.868 -0.021 0.000 0.866 346 T HN 0.078 nan 8.240 nan 0.000 0.434 347 L N 0.872 122.115 121.223 0.032 0.000 2.042 347 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 347 L C 2.883 179.794 176.870 0.069 0.000 1.076 347 L CA 1.252 56.128 54.840 0.060 0.000 0.749 347 L CB -0.644 41.474 42.059 0.098 0.000 0.893 347 L HN 0.303 nan 8.230 nan 0.000 0.432 348 S N -0.869 114.888 115.700 0.094 0.000 2.368 348 S HA -0.201 4.269 4.470 -0.000 0.000 0.225 348 S C 1.988 176.726 174.600 0.229 0.000 1.030 348 S CA 2.077 60.377 58.200 0.167 0.000 0.999 348 S CB -0.197 63.087 63.200 0.140 0.000 0.844 348 S HN 0.421 nan 8.310 nan 0.000 0.459 349 T N 2.770 117.424 114.554 0.168 0.000 2.708 349 T HA 0.013 4.363 4.350 -0.000 0.000 0.266 349 T C 1.727 176.499 174.700 0.119 0.000 1.037 349 T CA 1.560 63.800 62.100 0.234 0.000 1.146 349 T CB -0.398 68.564 68.868 0.157 0.000 0.865 349 T HN 0.340 nan 8.240 nan 0.000 0.435 350 L N 0.637 121.843 121.223 -0.029 0.000 2.093 350 L HA -0.050 4.290 4.340 -0.000 0.000 0.208 350 L C 2.880 179.675 176.870 -0.126 0.000 1.085 350 L CA 1.006 55.734 54.840 -0.187 0.000 0.755 350 L CB -0.493 41.191 42.059 -0.625 0.000 0.904 350 L HN 0.168 nan 8.230 nan 0.000 0.435 351 E N -0.292 119.885 120.200 -0.039 0.000 2.051 351 E HA -0.216 4.134 4.350 -0.000 0.000 0.192 351 E C 2.138 178.771 176.600 0.054 0.000 0.991 351 E CA 1.461 57.910 56.400 0.080 0.000 0.799 351 E CB -0.328 29.430 29.700 0.097 0.000 0.748 351 E HN 0.467 nan 8.360 nan 0.000 0.449 352 Y N 1.041 121.343 120.300 0.002 0.000 2.145 352 Y HA -0.218 4.332 4.550 -0.000 0.000 0.286 352 Y C 2.471 178.294 175.900 -0.128 0.000 1.145 352 Y CA 1.540 59.586 58.100 -0.090 0.000 1.148 352 Y CB -0.390 37.959 38.460 -0.184 0.000 0.981 352 Y HN 0.051 nan 8.280 nan 0.000 0.507 353 A N -1.021 121.831 122.820 0.053 0.000 1.902 353 A HA -0.287 4.033 4.320 -0.000 0.000 0.217 353 A C 1.900 179.632 177.584 0.248 0.000 1.181 353 A CA 2.114 54.193 52.037 0.070 0.000 0.623 353 A CB -1.098 17.938 19.000 0.059 0.000 0.818 353 A HN 0.635 nan 8.150 nan 0.000 0.443 354 H N -0.575 118.625 119.070 0.217 0.000 2.387 354 H HA -0.011 4.545 4.556 -0.000 0.000 0.299 354 H C 2.245 177.569 175.328 -0.006 0.000 1.090 354 H CA 1.907 58.005 56.048 0.083 0.000 1.332 354 H CB -0.040 29.735 29.762 0.023 0.000 1.386 354 H HN 0.425 nan 8.280 nan 0.000 0.516 355 R N -0.363 120.140 120.500 0.005 0.000 2.092 355 R HA -0.001 4.339 4.340 -0.000 0.000 0.231 355 R C 2.493 178.722 176.300 -0.118 0.000 1.119 355 R CA 0.969 57.012 56.100 -0.094 0.000 0.970 355 R CB -0.199 30.016 30.300 -0.142 0.000 0.864 355 R HN 0.378 nan 8.270 nan 0.000 0.440 356 A N 2.025 124.789 122.820 -0.093 0.000 2.019 356 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 356 A C 1.798 179.339 177.584 -0.072 0.000 1.164 356 A CA 1.670 53.654 52.037 -0.088 0.000 0.644 356 A CB -0.409 18.532 19.000 -0.098 0.000 0.805 356 A HN 0.419 nan 8.150 nan 0.000 0.449 357 K N -0.811 119.539 120.400 -0.083 0.000 2.525 357 K HA 0.037 4.357 4.320 -0.000 0.000 0.192 357 K C 0.589 177.130 176.600 -0.099 0.000 1.029 357 K CA 0.926 57.168 56.287 -0.074 0.000 1.029 357 K CB -0.151 32.305 32.500 -0.073 0.000 0.814 357 K HN 0.252 nan 8.250 nan 0.000 0.503 358 N N 1.119 119.750 118.700 -0.115 0.000 2.422 358 N HA 0.090 4.830 4.740 -0.000 0.000 0.181 358 N C 0.302 175.776 175.510 -0.060 0.000 1.080 358 N CA 0.274 53.268 53.050 -0.094 0.000 0.893 358 N CB 0.150 38.577 38.487 -0.100 0.000 0.973 358 N HN 0.254 nan 8.380 nan 0.000 0.456 359 I N 1.982 122.522 120.570 -0.051 0.000 2.618 359 I HA -0.038 4.132 4.170 -0.000 0.000 0.284 359 I C 0.233 176.342 176.117 -0.015 0.000 1.146 359 I CA -0.006 61.277 61.300 -0.029 0.000 1.425 359 I CB 0.720 38.706 38.000 -0.022 0.000 1.383 359 I HN -0.066 nan 8.210 nan 0.000 0.562 360 L N 7.612 128.831 121.223 -0.007 0.000 2.272 360 L HA 0.456 4.796 4.340 -0.000 0.000 0.289 360 L C -0.601 176.276 176.870 0.011 0.000 1.032 360 L CA -0.208 54.631 54.840 -0.002 0.000 0.810 360 L CB 0.981 43.037 42.059 -0.005 0.000 1.205 360 L HN 0.597 nan 8.230 nan 0.000 0.422 361 N N 3.516 122.223 118.700 0.012 0.000 2.472 361 N HA 0.536 5.276 4.740 -0.000 0.000 0.289 361 N C -0.252 175.267 175.510 0.014 0.000 1.156 361 N CA -0.296 52.766 53.050 0.019 0.000 0.940 361 N CB 1.493 39.993 38.487 0.022 0.000 1.200 361 N HN 0.529 nan 8.380 nan 0.000 0.511 362 K N 1.025 121.438 120.400 0.022 0.000 2.562 362 K HA 0.447 4.767 4.320 -0.000 0.000 0.206 362 K C -2.761 173.867 176.600 0.047 0.000 1.033 362 K CA -1.657 54.646 56.287 0.027 0.000 1.029 362 K CB 0.110 32.625 32.500 0.025 0.000 1.393 362 K HN 0.379 nan 8.250 nan 0.000 0.539 363 P HA 0.349 nan 4.420 nan 0.000 0.267 363 P C -0.125 177.328 177.300 0.255 0.000 1.205 363 P CA 0.303 63.476 63.100 0.122 0.000 0.765 363 P CB 1.275 32.964 31.700 -0.019 0.000 0.828 364 E N 2.020 122.377 120.200 0.261 0.000 2.293 364 E HA 0.532 4.882 4.350 -0.000 0.000 0.270 364 E C -0.211 176.335 176.600 -0.089 0.000 0.879 364 E CA -0.989 55.491 56.400 0.133 0.000 0.756 364 E CB 1.237 30.958 29.700 0.035 0.000 1.208 364 E HN 0.434 nan 8.360 nan 0.000 0.428 365 V N 0.157 119.790 119.914 -0.469 0.000 2.999 365 V HA 0.313 4.433 4.120 -0.000 0.000 0.307 365 V C 0.351 176.277 176.094 -0.280 0.000 1.084 365 V CA -0.943 60.964 62.300 -0.654 0.000 1.155 365 V CB 0.602 32.057 31.823 -0.613 0.000 0.975 365 V HN 0.760 nan 8.190 nan 0.000 0.490 366 N N 2.608 121.172 118.700 -0.228 0.000 2.399 366 N HA 0.625 5.365 4.740 -0.000 0.000 0.250 366 N C 0.065 175.500 175.510 -0.126 0.000 1.272 366 N CA 0.750 53.716 53.050 -0.140 0.000 0.928 366 N CB 1.139 39.551 38.487 -0.126 0.000 1.158 366 N HN 1.289 nan 8.380 nan 0.000 0.463 367 Q N 0.000 119.746 119.800 -0.090 0.000 2.315 367 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 367 Q CA 0.000 nan 55.803 nan 0.000 1.022 367 Q CB 0.000 nan 28.738 nan 0.000 1.108 367 Q HN 0.000 nan 8.270 nan 0.000 0.481