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 2uym_1_A DATA FIRST_RESID 16 DATA SEQUENCE GKNIQVVVRC RPFNLAERKA SAHSIVECDP VRKEVSVRTG GLADKSSRKT 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 KETTIDGEEL VKIGKLNLVD DATA SEQUENCE LAGSENXXXX XXXXXXXXXX XXINQSLLTL GRVITALVER TPHVPYRESK DATA SEQUENCE LTRILQDSLG GRTRTSIIAT ISPASLNLEE TLSTLEYAHR AKNILNK 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 3.963 3.960 0.005 0.000 0.244 16 G C 0.000 174.880 174.900 -0.033 0.000 0.946 16 G CA 0.000 45.083 45.100 -0.029 0.000 0.502 17 K N 1.445 121.828 120.400 -0.028 0.000 2.690 17 K HA 0.244 4.568 4.320 0.005 0.000 0.264 17 K C -0.869 175.722 176.600 -0.016 0.000 1.040 17 K CA -0.572 55.700 56.287 -0.026 0.000 0.946 17 K CB 0.696 33.175 32.500 -0.035 0.000 1.268 17 K HN 0.618 nan 8.250 nan 0.000 0.473 18 N N 3.688 122.378 118.700 -0.017 0.000 2.407 18 N HA 0.047 4.790 4.740 0.005 0.000 0.250 18 N C 0.411 175.920 175.510 -0.001 0.000 1.236 18 N CA 0.281 53.322 53.050 -0.015 0.000 0.879 18 N CB 0.859 39.331 38.487 -0.025 0.000 1.088 18 N HN 0.438 nan 8.380 nan 0.000 0.450 19 I N 2.376 122.948 120.570 0.003 0.000 2.741 19 I HA -0.159 4.014 4.170 0.005 0.000 0.288 19 I C 0.847 176.984 176.117 0.033 0.000 1.192 19 I CA 0.770 62.086 61.300 0.026 0.000 1.426 19 I CB 0.103 38.115 38.000 0.020 0.000 1.367 19 I HN 0.287 nan 8.210 nan 0.000 0.563 20 Q N 5.429 125.263 119.800 0.056 0.000 2.279 20 Q HA 0.427 4.771 4.340 0.005 0.000 0.256 20 Q C -0.979 175.083 176.000 0.104 0.000 0.937 20 Q CA -0.449 55.398 55.803 0.072 0.000 0.933 20 Q CB 2.087 30.866 28.738 0.068 0.000 1.189 20 Q HN 0.429 nan 8.270 nan 0.000 0.417 21 V N 3.607 123.602 119.914 0.135 0.000 2.444 21 V HA 0.452 4.575 4.120 0.005 0.000 0.294 21 V C -0.289 175.909 176.094 0.174 0.000 1.022 21 V CA -0.785 61.615 62.300 0.166 0.000 0.850 21 V CB 1.569 33.534 31.823 0.238 0.000 0.992 21 V HN 0.605 nan 8.190 nan 0.000 0.426 22 V N 4.001 123.976 119.914 0.101 0.000 2.815 22 V HA 0.859 4.982 4.120 0.005 0.000 0.314 22 V C -0.638 175.424 176.094 -0.053 0.000 1.064 22 V CA -0.601 61.751 62.300 0.086 0.000 0.952 22 V CB 2.211 34.184 31.823 0.250 0.000 1.020 22 V HN 0.490 nan 8.190 nan 0.000 0.439 23 V N 4.569 124.419 119.914 -0.106 0.000 2.513 23 V HA 0.649 4.772 4.120 0.005 0.000 0.299 23 V C 0.047 176.189 176.094 0.080 0.000 1.035 23 V CA -0.622 61.585 62.300 -0.156 0.000 0.889 23 V CB 1.605 33.196 31.823 -0.386 0.000 0.988 23 V HN 1.045 nan 8.190 nan 0.000 0.440 24 R N 3.103 123.636 120.500 0.055 0.000 2.451 24 R HA 0.505 4.848 4.340 0.005 0.000 0.307 24 R C -1.128 175.186 176.300 0.022 0.000 0.965 24 R CA -0.364 55.793 56.100 0.095 0.000 0.865 24 R CB 1.332 31.672 30.300 0.066 0.000 1.174 24 R HN 0.800 nan 8.270 nan 0.000 0.455 25 C N 5.893 125.203 119.300 0.017 0.000 2.347 25 C HA 0.414 4.877 4.460 0.005 0.000 0.353 25 C C 0.628 175.579 174.990 -0.065 0.000 1.273 25 C CA -0.644 58.350 59.018 -0.041 0.000 1.861 25 C CB -0.134 27.574 27.740 -0.053 0.000 2.420 25 C HN 0.957 nan 8.230 nan 0.000 0.542 26 R N 7.330 127.765 120.500 -0.109 0.000 2.641 26 R HA 0.551 4.894 4.340 0.005 0.000 0.269 26 R C -2.464 173.719 176.300 -0.195 0.000 1.074 26 R CA -0.720 55.289 56.100 -0.152 0.000 1.133 26 R CB 0.080 30.278 30.300 -0.171 0.000 1.029 26 R HN 0.524 nan 8.270 nan 0.000 0.488 27 P HA 0.044 nan 4.420 nan 0.000 0.276 27 P C -0.729 176.471 177.300 -0.166 0.000 1.261 27 P CA -0.408 62.588 63.100 -0.173 0.000 0.800 27 P CB 0.453 32.101 31.700 -0.087 0.000 1.066 28 F N 0.882 120.803 119.950 -0.048 0.000 2.518 28 F HA 0.019 4.549 4.527 0.006 0.000 0.359 28 F C 1.742 177.506 175.800 -0.060 0.000 1.118 28 F CA -0.154 57.815 58.000 -0.051 0.000 1.287 28 F CB 0.219 39.193 39.000 -0.043 0.000 1.132 28 F HN 0.384 nan 8.300 nan 0.000 0.587 29 N N 2.527 121.334 118.700 0.178 0.000 2.405 29 N HA 0.079 4.822 4.740 0.005 0.000 0.269 29 N C 0.816 176.350 175.510 0.040 0.000 1.249 29 N CA -0.701 52.386 53.050 0.062 0.000 0.974 29 N CB 0.267 38.769 38.487 0.024 0.000 1.204 29 N HN 0.566 nan 8.380 nan 0.000 0.565 30 L N -0.960 120.270 121.223 0.011 0.000 2.013 30 L HA -0.194 4.149 4.340 0.005 0.000 0.212 30 L C 1.947 178.804 176.870 -0.023 0.000 1.073 30 L CA 2.600 57.437 54.840 -0.004 0.000 0.753 30 L CB -1.477 40.580 42.059 -0.004 0.000 0.890 30 L HN 0.803 nan 8.230 nan 0.000 0.432 31 A N -0.488 122.320 122.820 -0.021 0.000 1.898 31 A HA -0.226 4.098 4.320 0.005 0.000 0.216 31 A C 2.029 179.570 177.584 -0.073 0.000 1.181 31 A CA 1.559 53.574 52.037 -0.038 0.000 0.620 31 A CB -0.485 18.500 19.000 -0.024 0.000 0.819 31 A HN 0.593 nan 8.150 nan 0.000 0.442 32 E N -0.446 119.710 120.200 -0.074 0.000 2.110 32 E HA -0.170 4.183 4.350 0.005 0.000 0.193 32 E C 2.299 178.702 176.600 -0.328 0.000 0.988 32 E CA 1.035 57.319 56.400 -0.193 0.000 0.804 32 E CB -0.145 29.493 29.700 -0.103 0.000 0.745 32 E HN 0.524 nan 8.360 nan 0.000 0.458 33 R N 0.692 121.071 120.500 -0.202 0.000 2.096 33 R HA -0.087 4.257 4.340 0.005 0.000 0.235 33 R C 2.214 178.417 176.300 -0.162 0.000 1.127 33 R CA 0.947 56.935 56.100 -0.186 0.000 0.968 33 R CB -0.127 30.131 30.300 -0.070 0.000 0.861 33 R HN -0.002 nan 8.270 nan 0.000 0.440 34 K N 0.355 120.683 120.400 -0.120 0.000 2.217 34 K HA 0.007 4.331 4.320 0.005 0.000 0.202 34 K C 1.518 178.051 176.600 -0.112 0.000 1.051 34 K CA 0.911 57.142 56.287 -0.094 0.000 0.952 34 K CB 0.175 32.637 32.500 -0.063 0.000 0.736 34 K HN 0.112 nan 8.250 nan 0.000 0.453 35 A N 0.256 122.987 122.820 -0.150 0.000 2.278 35 A HA 0.079 4.402 4.320 0.005 0.000 0.212 35 A C 0.414 177.870 177.584 -0.213 0.000 1.213 35 A CA 0.286 52.231 52.037 -0.154 0.000 0.840 35 A CB -0.055 18.857 19.000 -0.146 0.000 0.866 35 A HN 0.194 nan 8.150 nan 0.000 0.489 36 S N -1.174 114.372 115.700 -0.257 0.000 3.549 36 S HA -0.190 4.283 4.470 0.005 0.000 0.366 36 S C 0.636 174.873 174.600 -0.606 0.000 1.012 36 S CA 0.343 58.330 58.200 -0.354 0.000 1.141 36 S CB -2.215 60.846 63.200 -0.231 0.000 0.910 36 S HN 1.622 nan 8.310 nan 0.000 0.471 37 A N 0.595 123.029 122.820 -0.643 0.000 2.540 37 A HA 0.390 4.713 4.320 0.005 0.000 0.239 37 A C 0.147 177.264 177.584 -0.778 0.000 1.061 37 A CA 0.450 52.046 52.037 -0.735 0.000 0.758 37 A CB 0.048 18.441 19.000 -1.011 0.000 0.991 37 A HN 0.627 nan 8.150 nan 0.000 0.502 38 H N 1.178 120.181 119.070 -0.111 0.000 2.476 38 H HA 0.405 4.964 4.556 0.005 0.000 0.328 38 H C 0.424 175.921 175.328 0.282 0.000 1.073 38 H CA 0.035 56.132 56.048 0.081 0.000 1.229 38 H CB 1.523 31.313 29.762 0.048 0.000 1.432 38 H HN 0.690 nan 8.280 nan 0.000 0.477 39 S N 2.435 118.446 115.700 0.518 0.000 2.549 39 S HA 0.012 4.485 4.470 0.005 0.000 0.286 39 S C 1.327 176.045 174.600 0.196 0.000 1.314 39 S CA -0.487 57.917 58.200 0.340 0.000 1.062 39 S CB 0.027 63.322 63.200 0.159 0.000 0.865 39 S HN 0.689 nan 8.310 nan 0.000 0.498 40 I N 2.957 123.610 120.570 0.138 0.000 3.883 40 I HA 0.424 4.598 4.170 0.005 0.000 0.326 40 I C -0.429 175.728 176.117 0.067 0.000 1.283 40 I CA -0.309 61.050 61.300 0.097 0.000 1.161 40 I CB 0.334 38.389 38.000 0.090 0.000 1.012 40 I HN 0.222 nan 8.210 nan 0.000 0.421 41 V N 1.763 121.703 119.914 0.044 0.000 2.459 41 V HA 0.416 4.539 4.120 0.005 0.000 0.295 41 V C -0.432 175.682 176.094 0.033 0.000 1.029 41 V CA -0.395 61.924 62.300 0.031 0.000 0.874 41 V CB 1.728 33.546 31.823 -0.008 0.000 0.985 41 V HN 0.255 nan 8.190 nan 0.000 0.438 42 E N 2.817 123.045 120.200 0.047 0.000 2.191 42 E HA 0.465 4.818 4.350 0.005 0.000 0.263 42 E C -1.446 175.184 176.600 0.049 0.000 0.881 42 E CA -0.435 55.991 56.400 0.044 0.000 0.757 42 E CB 1.763 31.490 29.700 0.045 0.000 1.147 42 E HN 0.667 nan 8.360 nan 0.000 0.414 43 C N 2.366 121.689 119.300 0.038 0.000 2.329 43 C HA 0.392 4.855 4.460 0.005 0.000 0.329 43 C C -0.166 174.840 174.990 0.027 0.000 1.275 43 C CA -0.691 58.350 59.018 0.038 0.000 1.726 43 C CB 0.461 28.219 27.740 0.031 0.000 2.291 43 C HN 0.666 nan 8.230 nan 0.000 0.514 44 D N 3.195 123.610 120.400 0.026 0.000 2.404 44 D HA 0.299 4.942 4.640 0.005 0.000 0.267 44 D C -1.793 174.502 176.300 -0.009 0.000 1.194 44 D CA -1.720 52.287 54.000 0.012 0.000 0.910 44 D CB 1.245 42.057 40.800 0.019 0.000 1.090 44 D HN 0.165 nan 8.370 nan 0.000 0.511 45 P HA -0.136 nan 4.420 nan 0.000 0.218 45 P C 1.622 178.878 177.300 -0.073 0.000 1.148 45 P CA 0.355 63.397 63.100 -0.098 0.000 0.822 45 P CB 0.626 32.247 31.700 -0.132 0.000 0.784 46 V N -0.113 119.778 119.914 -0.039 0.000 2.358 46 V HA -0.181 3.942 4.120 0.005 0.000 0.246 46 V C 2.173 178.256 176.094 -0.017 0.000 1.047 46 V CA 1.746 64.030 62.300 -0.026 0.000 1.035 46 V CB -0.628 31.187 31.823 -0.014 0.000 0.658 46 V HN 0.052 nan 8.190 nan 0.000 0.452 47 R N -0.219 120.276 120.500 -0.008 0.000 2.297 47 R HA 0.100 4.444 4.340 0.005 0.000 0.197 47 R C 0.681 176.988 176.300 0.012 0.000 0.943 47 R CA 0.028 56.129 56.100 0.002 0.000 1.038 47 R CB -0.275 30.029 30.300 0.007 0.000 0.957 47 R HN 0.524 nan 8.270 nan 0.000 0.484 48 K N 1.211 121.616 120.400 0.008 0.000 3.150 48 K HA -0.204 4.119 4.320 0.005 0.000 0.267 48 K C -0.453 176.211 176.600 0.106 0.000 1.028 48 K CA 0.712 57.020 56.287 0.035 0.000 0.753 48 K CB -1.145 31.377 32.500 0.037 0.000 1.288 48 K HN 0.304 nan 8.250 nan 0.000 0.473 49 E N 0.389 120.647 120.200 0.097 0.000 2.266 49 E HA 0.532 4.885 4.350 0.005 0.000 0.268 49 E C -1.482 175.214 176.600 0.160 0.000 0.879 49 E CA -0.935 55.545 56.400 0.132 0.000 0.762 49 E CB 2.401 32.143 29.700 0.069 0.000 1.199 49 E HN 0.081 nan 8.360 nan 0.000 0.422 50 V N 2.681 122.741 119.914 0.243 0.000 2.487 50 V HA 0.586 4.710 4.120 0.005 0.000 0.298 50 V C -1.176 175.053 176.094 0.224 0.000 1.028 50 V CA -0.225 62.204 62.300 0.215 0.000 0.860 50 V CB 1.798 33.754 31.823 0.221 0.000 0.991 50 V HN 0.579 nan 8.190 nan 0.000 0.427 51 S N 4.998 120.785 115.700 0.145 0.000 2.478 51 S HA 0.798 5.272 4.470 0.005 0.000 0.312 51 S C -1.024 173.646 174.600 0.116 0.000 1.094 51 S CA -0.492 57.778 58.200 0.116 0.000 1.081 51 S CB 1.417 64.656 63.200 0.064 0.000 1.007 51 S HN 0.804 nan 8.310 nan 0.000 0.475 52 V N 5.861 125.854 119.914 0.132 0.000 2.448 52 V HA 0.506 4.629 4.120 0.005 0.000 0.295 52 V C 0.278 176.423 176.094 0.085 0.000 1.025 52 V CA -0.943 61.428 62.300 0.117 0.000 0.859 52 V CB 1.545 33.464 31.823 0.161 0.000 0.988 52 V HN 0.857 nan 8.190 nan 0.000 0.431 53 R N 2.467 123.009 120.500 0.069 0.000 2.288 53 R HA 0.223 4.566 4.340 0.005 0.000 0.330 53 R C 1.074 177.408 176.300 0.056 0.000 1.069 53 R CA 0.629 56.763 56.100 0.055 0.000 0.941 53 R CB 0.763 31.094 30.300 0.053 0.000 0.998 53 R HN 0.970 nan 8.270 nan 0.000 0.452 54 T N 0.117 114.701 114.554 0.049 0.000 2.990 54 T HA 0.207 4.561 4.350 0.005 0.000 0.249 54 T C 0.998 175.720 174.700 0.037 0.000 1.039 54 T CA 0.193 62.322 62.100 0.048 0.000 1.036 54 T CB 0.594 69.492 68.868 0.049 0.000 0.994 54 T HN 0.498 nan 8.240 nan 0.000 0.489 55 G N 0.321 109.138 108.800 0.030 0.000 2.543 55 G HA2 0.519 4.482 3.960 0.005 0.000 0.267 55 G HA3 0.519 4.482 3.960 0.005 0.000 0.267 55 G C 1.058 175.973 174.900 0.025 0.000 1.406 55 G CA -0.228 44.886 45.100 0.023 0.000 1.048 55 G HN 0.273 nan 8.290 nan 0.000 0.548 56 G N -1.147 107.665 108.800 0.019 0.000 2.404 56 G HA2 0.114 4.077 3.960 0.005 0.000 0.213 56 G HA3 0.114 4.077 3.960 0.005 0.000 0.213 56 G C 0.866 175.777 174.900 0.019 0.000 1.189 56 G CA 0.087 45.199 45.100 0.019 0.000 0.796 56 G HN 0.366 nan 8.290 nan 0.000 0.532 57 L N -0.094 121.137 121.223 0.013 0.000 2.469 57 L HA 0.545 4.888 4.340 0.005 0.000 0.253 57 L C 1.513 178.386 176.870 0.004 0.000 1.143 57 L CA -0.074 54.770 54.840 0.006 0.000 0.804 57 L CB 1.860 43.920 42.059 0.002 0.000 1.214 57 L HN 0.199 nan 8.230 nan 0.000 0.476 58 A N -0.384 122.431 122.820 -0.008 0.000 2.211 58 A HA 0.028 4.351 4.320 0.005 0.000 0.208 58 A C 1.048 178.619 177.584 -0.022 0.000 1.250 58 A CA 0.420 52.446 52.037 -0.018 0.000 0.935 58 A CB 0.039 19.011 19.000 -0.047 0.000 0.982 58 A HN 0.825 nan 8.150 nan 0.000 0.490 59 D N -0.650 119.738 120.400 -0.019 0.000 2.398 59 D HA 0.119 4.762 4.640 0.005 0.000 0.210 59 D C 0.289 176.584 176.300 -0.009 0.000 1.094 59 D CA 0.227 54.218 54.000 -0.016 0.000 0.839 59 D CB 0.143 40.932 40.800 -0.019 0.000 0.963 59 D HN 0.295 nan 8.370 nan 0.000 0.506 60 K N 0.661 121.057 120.400 -0.006 0.000 2.619 60 K HA 0.361 4.684 4.320 0.005 0.000 0.251 60 K C -1.878 174.722 176.600 0.000 0.000 0.987 60 K CA -0.398 55.887 56.287 -0.003 0.000 0.844 60 K CB 1.610 34.108 32.500 -0.003 0.000 1.237 60 K HN 0.004 nan 8.250 nan 0.000 0.447 61 S N 1.688 117.389 115.700 0.002 0.000 2.543 61 S HA 0.428 4.902 4.470 0.005 0.000 0.273 61 S C -0.838 173.764 174.600 0.004 0.000 1.152 61 S CA -0.748 57.455 58.200 0.006 0.000 0.910 61 S CB 1.302 64.508 63.200 0.010 0.000 1.105 61 S HN 0.593 nan 8.310 nan 0.000 0.465 62 S N 3.231 118.934 115.700 0.006 0.000 2.584 62 S HA 0.756 5.230 4.470 0.005 0.000 0.273 62 S C -0.094 174.511 174.600 0.008 0.000 1.311 62 S CA -0.796 57.405 58.200 0.003 0.000 1.034 62 S CB 0.536 63.738 63.200 0.003 0.000 0.939 62 S HN 0.899 nan 8.310 nan 0.000 0.513 63 R N 0.447 120.947 120.500 0.000 0.000 2.836 63 R HA 0.542 4.885 4.340 0.005 0.000 0.269 63 R C -1.112 175.180 176.300 -0.014 0.000 1.010 63 R CA -0.913 55.191 56.100 0.008 0.000 0.930 63 R CB 2.053 32.359 30.300 0.009 0.000 1.218 63 R HN 0.625 nan 8.270 nan 0.000 0.473 64 K N 1.305 121.705 120.400 0.001 0.000 2.463 64 K HA 0.292 4.615 4.320 0.005 0.000 0.255 64 K C -0.839 175.701 176.600 -0.099 0.000 0.942 64 K CA -0.480 55.758 56.287 -0.082 0.000 0.814 64 K CB 2.311 34.804 32.500 -0.013 0.000 1.122 64 K HN 0.703 nan 8.250 nan 0.000 0.425 65 T N -0.452 113.939 114.554 -0.272 0.000 2.918 65 T HA 0.610 4.963 4.350 0.005 0.000 0.286 65 T C -0.821 173.585 174.700 -0.491 0.000 1.026 65 T CA -0.572 61.419 62.100 -0.182 0.000 1.031 65 T CB 0.714 69.530 68.868 -0.087 0.000 1.046 65 T HN 0.361 nan 8.240 nan 0.000 0.479 66 Y N -0.318 119.944 120.300 -0.063 0.000 2.492 66 Y HA 0.544 5.097 4.550 0.004 0.000 0.346 66 Y C 0.325 176.127 175.900 -0.164 0.000 0.997 66 Y CA -0.968 56.992 58.100 -0.233 0.000 1.025 66 Y CB 2.565 40.940 38.460 -0.143 0.000 1.263 66 Y HN 0.755 nan 8.280 nan 0.000 0.454 67 T N 3.652 118.126 114.554 -0.134 0.000 2.824 67 T HA 0.663 5.016 4.350 0.005 0.000 0.280 67 T C -0.897 173.632 174.700 -0.284 0.000 0.995 67 T CA -0.434 61.630 62.100 -0.061 0.000 1.009 67 T CB 0.500 69.361 68.868 -0.012 0.000 0.955 67 T HN 0.335 nan 8.240 nan 0.000 0.452 68 F N 0.048 120.079 119.950 0.135 0.000 2.740 68 F HA 0.384 4.912 4.527 0.002 0.000 0.357 68 F C 1.469 177.291 175.800 0.037 0.000 1.141 68 F CA -1.040 57.018 58.000 0.096 0.000 1.044 68 F CB 1.100 40.159 39.000 0.098 0.000 1.430 68 F HN 0.458 nan 8.300 nan 0.000 0.518 69 D N 0.227 120.775 120.400 0.247 0.000 2.183 69 D HA 0.013 4.656 4.640 0.005 0.000 0.203 69 D C 0.131 176.481 176.300 0.084 0.000 0.969 69 D CA 1.723 55.797 54.000 0.124 0.000 0.842 69 D CB 0.313 41.176 40.800 0.106 0.000 0.957 69 D HN 0.234 nan 8.370 nan 0.000 0.484 70 M N -0.190 119.469 119.600 0.097 0.000 2.534 70 M HA 0.277 4.761 4.480 0.005 0.000 0.280 70 M C -1.477 174.772 176.300 -0.084 0.000 1.217 70 M CA -0.641 54.622 55.300 -0.061 0.000 0.893 70 M CB 3.796 36.327 32.600 -0.116 0.000 1.730 70 M HN -0.353 nan 8.290 nan 0.000 0.483 71 V N 2.433 122.194 119.914 -0.256 0.000 2.638 71 V HA 0.704 4.828 4.120 0.005 0.000 0.306 71 V C -2.093 173.767 176.094 -0.390 0.000 1.052 71 V CA -0.330 61.864 62.300 -0.178 0.000 0.885 71 V CB 1.949 33.768 31.823 -0.007 0.000 0.999 71 V HN 0.704 nan 8.190 nan 0.000 0.424 72 F N 5.355 125.312 119.950 0.011 0.000 2.460 72 F HA 0.760 5.290 4.527 0.004 0.000 0.341 72 F C 0.969 176.768 175.800 -0.001 0.000 1.130 72 F CA -0.102 57.905 58.000 0.012 0.000 0.962 72 F CB 1.920 40.929 39.000 0.015 0.000 1.171 72 F HN 0.672 nan 8.300 nan 0.000 0.436 73 G N 1.017 109.907 108.800 0.150 0.000 2.553 73 G HA2 0.402 4.365 3.960 0.005 0.000 0.278 73 G HA3 0.402 4.365 3.960 0.005 0.000 0.278 73 G C 0.977 175.913 174.900 0.060 0.000 1.349 73 G CA -0.139 45.006 45.100 0.075 0.000 1.037 73 G HN 0.798 nan 8.290 nan 0.000 0.508 74 A N -0.656 122.165 122.820 0.001 0.000 2.024 74 A HA -0.054 4.269 4.320 0.005 0.000 0.220 74 A C 2.542 180.127 177.584 0.001 0.000 1.164 74 A CA 2.534 54.550 52.037 -0.035 0.000 0.643 74 A CB -0.660 18.282 19.000 -0.096 0.000 0.806 74 A HN 1.156 nan 8.150 nan 0.000 0.451 75 S N -0.915 114.806 115.700 0.034 0.000 2.489 75 S HA 0.004 4.477 4.470 0.005 0.000 0.228 75 S C 0.826 175.468 174.600 0.069 0.000 0.995 75 S CA 0.683 58.912 58.200 0.048 0.000 0.934 75 S CB -0.881 62.351 63.200 0.054 0.000 0.771 75 S HN 0.382 nan 8.310 nan 0.000 0.522 76 T N 3.967 118.578 114.554 0.095 0.000 2.902 76 T HA 0.215 4.569 4.350 0.005 0.000 0.301 76 T C 0.157 174.901 174.700 0.074 0.000 1.012 76 T CA 0.043 62.212 62.100 0.115 0.000 1.151 76 T CB 0.377 69.347 68.868 0.169 0.000 0.946 76 T HN 0.172 nan 8.240 nan 0.000 0.542 77 K N 2.431 122.869 120.400 0.063 0.000 2.210 77 K HA 0.311 4.634 4.320 0.005 0.000 0.236 77 K C 1.545 178.158 176.600 0.022 0.000 1.016 77 K CA -0.879 55.445 56.287 0.062 0.000 0.913 77 K CB 0.681 33.210 32.500 0.048 0.000 1.141 77 K HN 0.440 nan 8.250 nan 0.000 0.462 78 Q N 0.450 120.257 119.800 0.012 0.000 2.170 78 Q HA -0.102 4.241 4.340 0.005 0.000 0.203 78 Q C 1.822 177.808 176.000 -0.023 0.000 0.976 78 Q CA 1.177 56.947 55.803 -0.056 0.000 0.858 78 Q CB -0.062 28.592 28.738 -0.140 0.000 0.907 78 Q HN 0.565 nan 8.270 nan 0.000 0.433 79 I N 1.080 121.650 120.570 -0.000 0.000 2.353 79 I HA -0.236 3.937 4.170 0.005 0.000 0.248 79 I C 1.048 177.221 176.117 0.094 0.000 1.119 79 I CA 1.005 62.343 61.300 0.064 0.000 1.417 79 I CB 0.025 38.046 38.000 0.035 0.000 1.078 79 I HN 0.058 nan 8.210 nan 0.000 0.421 80 D N 0.575 121.004 120.400 0.047 0.000 2.116 80 D HA -0.193 4.450 4.640 0.005 0.000 0.193 80 D C 2.255 178.527 176.300 -0.048 0.000 0.998 80 D CA 1.377 55.407 54.000 0.051 0.000 0.836 80 D CB -0.503 40.347 40.800 0.083 0.000 0.951 80 D HN 0.247 nan 8.370 nan 0.000 0.449 81 V N 0.371 120.163 119.914 -0.204 0.000 2.427 81 V HA -0.245 3.878 4.120 0.005 0.000 0.248 81 V C 2.194 178.224 176.094 -0.106 0.000 1.051 81 V CA 1.351 63.435 62.300 -0.359 0.000 1.048 81 V CB -0.682 30.921 31.823 -0.366 0.000 0.666 81 V HN 0.204 nan 8.190 nan 0.000 0.456 82 Y N 1.348 121.577 120.300 -0.117 0.000 2.114 82 Y HA -0.243 4.310 4.550 0.005 0.000 0.284 82 Y C 2.786 178.671 175.900 -0.025 0.000 1.143 82 Y CA 1.860 59.922 58.100 -0.064 0.000 1.135 82 Y CB -0.158 38.269 38.460 -0.056 0.000 0.980 82 Y HN 0.050 nan 8.280 nan 0.000 0.499 83 R N -0.392 120.026 120.500 -0.138 0.000 2.083 83 R HA -0.149 4.195 4.340 0.005 0.000 0.237 83 R C 2.434 178.661 176.300 -0.122 0.000 1.137 83 R CA 1.842 57.835 56.100 -0.179 0.000 0.951 83 R CB -0.470 29.830 30.300 -0.000 0.000 0.851 83 R HN 0.238 nan 8.270 nan 0.000 0.434 84 S N -0.618 115.077 115.700 -0.008 0.000 2.458 84 S HA 0.027 4.501 4.470 0.005 0.000 0.223 84 S C 1.752 176.396 174.600 0.073 0.000 1.019 84 S CA 0.541 58.794 58.200 0.088 0.000 0.937 84 S CB 0.512 63.889 63.200 0.294 0.000 0.788 84 S HN 0.063 nan 8.310 nan 0.000 0.511 85 V N 0.054 119.977 119.914 0.016 0.000 2.950 85 V HA 0.099 4.222 4.120 0.005 0.000 0.231 85 V C 2.075 178.142 176.094 -0.045 0.000 1.205 85 V CA 0.477 62.789 62.300 0.021 0.000 1.239 85 V CB -0.427 31.417 31.823 0.035 0.000 1.050 85 V HN 0.227 nan 8.190 nan 0.000 0.498 86 V N -0.402 119.452 119.914 -0.100 0.000 2.237 86 V HA -0.295 3.828 4.120 0.005 0.000 0.245 86 V C 2.571 178.562 176.094 -0.171 0.000 1.046 86 V CA 2.362 64.603 62.300 -0.098 0.000 1.007 86 V CB -0.868 30.952 31.823 -0.005 0.000 0.638 86 V HN 0.635 nan 8.190 nan 0.000 0.445 87 C N 0.785 119.866 119.300 -0.365 0.000 2.376 87 C HA -0.130 4.333 4.460 0.005 0.000 0.275 87 C C 0.832 175.736 174.990 -0.142 0.000 1.200 87 C CA 2.049 60.878 59.018 -0.315 0.000 1.756 87 C CB -2.043 25.459 27.740 -0.397 0.000 2.050 87 C HN 0.528 nan 8.230 nan 0.000 0.460 88 P HA -0.072 nan 4.420 nan 0.000 0.217 88 P C 1.409 178.695 177.300 -0.025 0.000 1.150 88 P CA 1.599 64.670 63.100 -0.049 0.000 0.832 88 P CB -0.268 31.413 31.700 -0.031 0.000 0.787 89 I N -1.003 119.553 120.570 -0.023 0.000 2.252 89 I HA -0.195 3.979 4.170 0.005 0.000 0.245 89 I C 2.420 178.538 176.117 0.001 0.000 1.102 89 I CA 0.770 62.069 61.300 -0.001 0.000 1.385 89 I CB -0.698 37.306 38.000 0.006 0.000 1.064 89 I HN -0.118 nan 8.210 nan 0.000 0.414 90 L N 0.892 122.105 121.223 -0.017 0.000 2.042 90 L HA -0.258 4.085 4.340 0.005 0.000 0.210 90 L C 1.925 178.783 176.870 -0.021 0.000 1.076 90 L CA 2.006 56.836 54.840 -0.016 0.000 0.749 90 L CB -0.874 41.175 42.059 -0.016 0.000 0.893 90 L HN 0.197 nan 8.230 nan 0.000 0.432 91 D N -0.477 119.909 120.400 -0.023 0.000 2.123 91 D HA -0.251 4.392 4.640 0.005 0.000 0.196 91 D C 2.087 178.401 176.300 0.022 0.000 0.992 91 D CA 1.532 55.524 54.000 -0.014 0.000 0.833 91 D CB 0.021 40.811 40.800 -0.016 0.000 0.954 91 D HN 0.589 nan 8.370 nan 0.000 0.455 92 E N 0.344 120.575 120.200 0.052 0.000 2.110 92 E HA -0.127 4.226 4.350 0.005 0.000 0.193 92 E C 2.003 178.695 176.600 0.154 0.000 0.988 92 E CA 0.710 57.195 56.400 0.141 0.000 0.804 92 E CB 0.140 29.905 29.700 0.108 0.000 0.745 92 E HN 0.000 nan 8.360 nan 0.000 0.458 93 V N 0.916 120.866 119.914 0.059 0.000 2.295 93 V HA -0.259 3.864 4.120 0.005 0.000 0.246 93 V C 2.342 178.403 176.094 -0.055 0.000 1.049 93 V CA 1.779 64.084 62.300 0.008 0.000 1.024 93 V CB -0.400 31.418 31.823 -0.010 0.000 0.648 93 V HN 0.354 nan 8.190 nan 0.000 0.447 94 I N -0.704 119.831 120.570 -0.059 0.000 2.286 94 I HA -0.292 3.881 4.170 0.005 0.000 0.248 94 I C 2.324 178.375 176.117 -0.112 0.000 1.115 94 I CA 1.696 62.940 61.300 -0.093 0.000 1.392 94 I CB -0.245 37.698 38.000 -0.094 0.000 1.065 94 I HN 0.262 nan 8.210 nan 0.000 0.418 95 M N 0.150 119.696 119.600 -0.090 0.000 2.700 95 M HA -0.001 4.482 4.480 0.005 0.000 0.249 95 M C 1.199 177.211 176.300 -0.481 0.000 1.082 95 M CA 0.979 56.185 55.300 -0.156 0.000 1.077 95 M CB -0.189 32.435 32.600 0.040 0.000 1.477 95 M HN 0.495 nan 8.290 nan 0.000 0.529 96 G N -0.095 108.460 108.800 -0.408 0.000 2.142 96 G HA2 -0.245 3.718 3.960 0.005 0.000 0.225 96 G HA3 -0.245 3.718 3.960 0.005 0.000 0.225 96 G C -0.530 174.032 174.900 -0.563 0.000 1.015 96 G CA -0.478 44.349 45.100 -0.456 0.000 0.716 96 G HN 0.437 nan 8.290 nan 0.000 0.508 97 Y N -0.073 120.208 120.300 -0.032 0.000 2.568 97 Y HA 0.658 5.211 4.550 0.005 0.000 0.327 97 Y C 0.615 176.496 175.900 -0.031 0.000 1.163 97 Y CA -1.616 56.468 58.100 -0.027 0.000 1.219 97 Y CB 0.793 39.242 38.460 -0.019 0.000 1.308 97 Y HN 0.047 nan 8.280 nan 0.000 0.503 98 N N 0.433 119.223 118.700 0.149 0.000 2.479 98 N HA 0.446 5.189 4.740 0.005 0.000 0.285 98 N C -1.368 174.179 175.510 0.062 0.000 1.075 98 N CA -0.089 53.000 53.050 0.066 0.000 0.967 98 N CB 1.151 39.661 38.487 0.039 0.000 1.137 98 N HN 0.504 nan 8.380 nan 0.000 0.472 99 C N 0.552 119.872 119.300 0.034 0.000 2.783 99 C HA 0.620 5.083 4.460 0.005 0.000 0.312 99 C C -0.093 174.895 174.990 -0.003 0.000 1.182 99 C CA -0.623 58.411 59.018 0.026 0.000 1.432 99 C CB 1.785 29.544 27.740 0.032 0.000 1.933 99 C HN 0.601 nan 8.230 nan 0.000 0.473 100 T N 2.906 117.454 114.554 -0.009 0.000 2.861 100 T HA 0.658 5.012 4.350 0.005 0.000 0.287 100 T C -0.795 173.868 174.700 -0.062 0.000 1.003 100 T CA -0.229 61.820 62.100 -0.086 0.000 0.977 100 T CB 0.939 69.711 68.868 -0.160 0.000 0.996 100 T HN 0.476 nan 8.240 nan 0.000 0.448 101 I N 3.123 123.625 120.570 -0.114 0.000 2.382 101 I HA 0.445 4.619 4.170 0.005 0.000 0.286 101 I C -0.826 175.231 176.117 -0.100 0.000 1.002 101 I CA -0.759 60.526 61.300 -0.026 0.000 1.135 101 I CB 1.072 39.080 38.000 0.013 0.000 1.288 101 I HN 0.493 nan 8.210 nan 0.000 0.448 102 F N 4.195 124.194 119.950 0.081 0.000 2.379 102 F HA 0.649 5.184 4.527 0.013 0.000 0.332 102 F C 0.705 176.568 175.800 0.105 0.000 1.096 102 F CA -0.475 57.587 58.000 0.104 0.000 1.105 102 F CB 1.390 40.468 39.000 0.129 0.000 1.189 102 F HN 0.427 nan 8.300 nan 0.000 0.515 103 A N 3.364 126.360 122.820 0.294 0.000 2.287 103 A HA 0.594 4.917 4.320 0.005 0.000 0.317 103 A C -1.915 175.816 177.584 0.244 0.000 1.220 103 A CA -0.502 51.662 52.037 0.213 0.000 0.835 103 A CB 0.342 19.413 19.000 0.119 0.000 1.180 103 A HN 0.731 nan 8.150 nan 0.000 0.500 104 Y N 1.743 122.092 120.300 0.082 0.000 2.425 104 Y HA 0.651 5.202 4.550 0.001 0.000 0.344 104 Y C 0.212 176.091 175.900 -0.036 0.000 0.969 104 Y CA 0.450 58.560 58.100 0.016 0.000 1.052 104 Y CB 2.000 40.461 38.460 0.001 0.000 1.215 104 Y HN 1.349 nan 8.280 nan 0.000 0.451 105 G N 4.294 112.700 108.800 -0.656 0.000 2.336 105 G HA2 0.185 4.149 3.960 0.005 0.000 0.300 105 G HA3 0.185 4.149 3.960 0.005 0.000 0.300 105 G C -1.967 172.704 174.900 -0.380 0.000 1.375 105 G CA -0.889 43.960 45.100 -0.418 0.000 0.885 105 G HN 0.877 nan 8.290 nan 0.000 0.599 106 Q N -0.132 119.521 119.800 -0.245 0.000 2.373 106 Q HA 0.500 4.844 4.340 0.005 0.000 0.255 106 Q C 0.012 175.931 176.000 -0.136 0.000 0.980 106 Q CA 0.171 55.862 55.803 -0.186 0.000 0.882 106 Q CB 0.509 29.174 28.738 -0.123 0.000 1.249 106 Q HN 0.408 nan 8.270 nan 0.000 0.438 107 T N 2.188 116.672 114.554 -0.118 0.000 2.866 107 T HA 0.280 4.633 4.350 0.005 0.000 0.293 107 T C 0.982 175.645 174.700 -0.060 0.000 1.005 107 T CA 1.133 63.184 62.100 -0.082 0.000 1.162 107 T CB 0.016 68.842 68.868 -0.070 0.000 0.968 107 T HN 1.001 nan 8.240 nan 0.000 0.530 108 G N 2.451 111.223 108.800 -0.048 0.000 2.179 108 G HA2 -0.266 3.697 3.960 0.005 0.000 0.220 108 G HA3 -0.266 3.697 3.960 0.005 0.000 0.220 108 G C 0.750 175.619 174.900 -0.051 0.000 0.990 108 G CA 0.430 45.506 45.100 -0.041 0.000 0.646 108 G HN 0.991 nan 8.290 nan 0.000 0.517 109 T N -2.408 112.113 114.554 -0.055 0.000 3.023 109 T HA 0.500 4.853 4.350 0.005 0.000 0.253 109 T C 1.848 176.520 174.700 -0.047 0.000 1.038 109 T CA 1.354 63.417 62.100 -0.062 0.000 0.962 109 T CB 0.868 69.697 68.868 -0.066 0.000 1.018 109 T HN 2.117 nan 8.240 nan 0.000 0.521 110 G N 1.720 110.512 108.800 -0.014 0.000 2.145 110 G HA2 -0.200 3.763 3.960 0.005 0.000 0.176 110 G HA3 -0.200 3.763 3.960 0.005 0.000 0.176 110 G C 0.609 175.572 174.900 0.105 0.000 1.013 110 G CA 0.143 45.277 45.100 0.058 0.000 0.689 110 G HN 0.476 nan 8.290 nan 0.000 0.506 111 K N -0.449 119.982 120.400 0.052 0.000 2.002 111 K HA -0.070 4.253 4.320 0.005 0.000 0.209 111 K C 2.585 179.221 176.600 0.061 0.000 1.048 111 K CA 1.958 58.274 56.287 0.049 0.000 0.930 111 K CB -0.277 32.232 32.500 0.014 0.000 0.714 111 K HN 0.320 nan 8.250 nan 0.000 0.438 112 T N 1.131 115.723 114.554 0.063 0.000 2.821 112 T HA -0.135 4.218 4.350 0.005 0.000 0.267 112 T C 1.495 176.234 174.700 0.066 0.000 1.046 112 T CA 1.026 63.158 62.100 0.053 0.000 1.139 112 T CB -0.347 68.551 68.868 0.050 0.000 0.871 112 T HN 0.154 nan 8.240 nan 0.000 0.454 113 F N 2.205 122.141 119.950 -0.023 0.000 2.065 113 F HA -0.213 4.317 4.527 0.004 0.000 0.298 113 F C 2.488 178.268 175.800 -0.034 0.000 1.112 113 F CA 1.602 59.586 58.000 -0.026 0.000 1.212 113 F CB -0.821 38.163 39.000 -0.027 0.000 0.975 113 F HN 0.073 nan 8.300 nan 0.000 0.476 114 T N 0.640 115.241 114.554 0.077 0.000 2.737 114 T HA -0.172 4.181 4.350 0.005 0.000 0.265 114 T C 1.995 176.636 174.700 -0.099 0.000 1.038 114 T CA 1.651 63.735 62.100 -0.028 0.000 1.144 114 T CB -0.146 68.747 68.868 0.042 0.000 0.866 114 T HN 0.130 nan 8.240 nan 0.000 0.434 115 M N 0.712 120.275 119.600 -0.062 0.000 2.236 115 M HA 0.121 4.604 4.480 0.005 0.000 0.266 115 M C 1.910 178.131 176.300 -0.131 0.000 1.070 115 M CA 1.437 56.693 55.300 -0.074 0.000 1.137 115 M CB -0.733 31.846 32.600 -0.034 0.000 1.378 115 M HN 0.344 nan 8.290 nan 0.000 0.426 116 E N -0.818 119.299 120.200 -0.138 0.000 2.288 116 E HA 0.372 4.725 4.350 0.005 0.000 0.200 116 E C 0.871 177.358 176.600 -0.188 0.000 0.880 116 E CA 0.380 56.686 56.400 -0.156 0.000 0.971 116 E CB 0.513 30.150 29.700 -0.105 0.000 0.954 116 E HN 0.449 nan 8.360 nan 0.000 0.489 117 G N 1.172 109.815 108.800 -0.261 0.000 2.660 117 G HA2 -0.195 3.768 3.960 0.005 0.000 0.247 117 G HA3 -0.195 3.768 3.960 0.005 0.000 0.247 117 G C -0.796 173.977 174.900 -0.212 0.000 1.328 117 G CA -0.367 44.478 45.100 -0.424 0.000 0.884 117 G HN 0.148 nan 8.290 nan 0.000 0.531 118 E N -0.721 119.374 120.200 -0.176 0.000 2.445 118 E HA 0.633 4.986 4.350 0.005 0.000 0.273 118 E C -0.380 176.231 176.600 0.019 0.000 0.961 118 E CA -1.206 55.196 56.400 0.002 0.000 0.807 118 E CB 1.196 30.974 29.700 0.130 0.000 1.362 118 E HN 0.396 nan 8.360 nan 0.000 0.453 119 R N 0.561 121.101 120.500 0.066 0.000 2.349 119 R HA 0.367 4.710 4.340 0.005 0.000 0.299 119 R C -0.525 175.829 176.300 0.089 0.000 1.027 119 R CA -0.462 55.686 56.100 0.079 0.000 0.958 119 R CB 1.061 31.421 30.300 0.099 0.000 1.047 119 R HN 0.397 nan 8.270 nan 0.000 0.468 120 S N 4.587 120.349 115.700 0.103 0.000 2.549 120 S HA 0.137 4.610 4.470 0.005 0.000 0.286 120 S C -1.938 172.737 174.600 0.125 0.000 1.314 120 S CA -0.668 57.619 58.200 0.145 0.000 1.062 120 S CB 0.261 63.627 63.200 0.277 0.000 0.865 120 S HN 0.331 nan 8.310 nan 0.000 0.498 121 P HA 0.224 nan 4.420 nan 0.000 0.272 121 P C 0.264 177.595 177.300 0.051 0.000 1.230 121 P CA -0.071 63.070 63.100 0.069 0.000 0.788 121 P CB 0.204 31.938 31.700 0.057 0.000 0.949 122 N N 0.923 119.644 118.700 0.034 0.000 2.776 122 N HA -0.208 4.536 4.740 0.005 0.000 0.250 122 N C -0.620 174.890 175.510 0.000 0.000 1.112 122 N CA 1.242 54.300 53.050 0.013 0.000 0.733 122 N CB -1.892 36.597 38.487 0.003 0.000 1.097 122 N HN 0.668 nan 8.380 nan 0.000 0.558 123 E N -1.453 118.757 120.200 0.017 0.000 2.440 123 E HA -0.332 4.021 4.350 0.005 0.000 0.246 123 E C 0.601 177.177 176.600 -0.040 0.000 1.165 123 E CA 0.911 57.315 56.400 0.006 0.000 0.726 123 E CB -1.106 28.595 29.700 0.001 0.000 1.271 123 E HN 0.729 nan 8.360 nan 0.000 0.397 124 E N -0.612 119.551 120.200 -0.062 0.000 2.106 124 E HA -0.118 4.236 4.350 0.005 0.000 0.192 124 E C 0.111 176.445 176.600 -0.442 0.000 0.984 124 E CA 1.032 57.277 56.400 -0.258 0.000 0.806 124 E CB 0.310 29.831 29.700 -0.298 0.000 0.750 124 E HN 0.354 nan 8.360 nan 0.000 0.458 125 Y N -0.677 119.596 120.300 -0.044 0.000 2.633 125 Y HA 0.243 4.797 4.550 0.006 0.000 0.339 125 Y C 0.493 176.337 175.900 -0.093 0.000 1.045 125 Y CA -0.997 57.059 58.100 -0.074 0.000 1.098 125 Y CB 1.532 39.941 38.460 -0.085 0.000 1.296 125 Y HN -0.191 nan 8.280 nan 0.000 0.494 126 T N -2.019 112.562 114.554 0.045 0.000 2.881 126 T HA 0.070 4.423 4.350 0.005 0.000 0.278 126 T C 1.009 175.613 174.700 -0.159 0.000 0.982 126 T CA -0.716 61.334 62.100 -0.083 0.000 0.989 126 T CB 0.673 69.447 68.868 -0.157 0.000 1.058 126 T HN 0.936 nan 8.240 nan 0.000 0.529 127 W N 1.745 122.847 121.300 -0.330 0.000 2.358 127 W HA -0.126 4.537 4.660 0.005 0.000 0.303 127 W C 1.198 177.548 176.519 -0.281 0.000 1.208 127 W CA 1.545 58.661 57.345 -0.382 0.000 1.274 127 W CB -0.815 28.191 29.460 -0.757 0.000 1.138 127 W HN 0.925 nan 8.180 nan 0.000 0.515 128 E N 1.336 120.722 120.200 -1.357 0.000 2.418 128 E HA -0.170 4.183 4.350 0.005 0.000 0.197 128 E C 1.054 177.194 176.600 -0.768 0.000 1.026 128 E CA 1.375 56.903 56.400 -1.454 0.000 0.862 128 E CB -0.405 28.101 29.700 -1.990 0.000 0.799 128 E HN 0.623 nan 8.360 nan 0.000 0.518 129 E N 0.860 120.768 120.200 -0.488 0.000 2.562 129 E HA 0.095 4.449 4.350 0.005 0.000 0.214 129 E C -0.090 176.277 176.600 -0.388 0.000 0.979 129 E CA -0.446 55.762 56.400 -0.321 0.000 1.002 129 E CB 0.284 29.888 29.700 -0.160 0.000 1.048 129 E HN -0.044 nan 8.360 nan 0.000 0.488 130 D N 2.568 122.752 120.400 -0.360 0.000 2.401 130 D HA 0.027 4.670 4.640 0.005 0.000 0.254 130 D C -1.432 174.597 176.300 -0.452 0.000 1.192 130 D CA -2.008 51.719 54.000 -0.455 0.000 0.885 130 D CB 1.391 42.090 40.800 -0.169 0.000 1.147 130 D HN -0.079 nan 8.370 nan 0.000 0.478 131 P HA -0.024 nan 4.420 nan 0.000 0.226 131 P C 1.342 178.514 177.300 -0.213 0.000 1.153 131 P CA 0.643 63.537 63.100 -0.343 0.000 0.777 131 P CB 0.278 31.788 31.700 -0.317 0.000 0.794 132 L N -1.714 119.393 121.223 -0.193 0.000 2.558 132 L HA 0.171 4.515 4.340 0.005 0.000 0.225 132 L C 1.115 177.821 176.870 -0.273 0.000 1.128 132 L CA -0.448 54.294 54.840 -0.163 0.000 0.868 132 L CB -0.738 41.300 42.059 -0.035 0.000 1.006 132 L HN -0.123 nan 8.230 nan 0.000 0.454 133 A N 0.650 123.342 122.820 -0.214 0.000 2.587 133 A HA 0.349 4.673 4.320 0.005 0.000 0.235 133 A C 0.829 178.262 177.584 -0.252 0.000 1.044 133 A CA 0.779 52.705 52.037 -0.186 0.000 0.754 133 A CB -0.074 18.842 19.000 -0.139 0.000 0.968 133 A HN 0.311 nan 8.150 nan 0.000 0.509 134 G N 0.297 108.952 108.800 -0.241 0.000 2.736 134 G HA2 0.447 4.410 3.960 0.005 0.000 0.229 134 G HA3 0.447 4.410 3.960 0.005 0.000 0.229 134 G C 0.978 175.790 174.900 -0.147 0.000 1.380 134 G CA -0.200 44.754 45.100 -0.243 0.000 1.040 134 G HN 0.612 nan 8.290 nan 0.000 0.568 135 I N -0.152 120.351 120.570 -0.113 0.000 2.179 135 I HA -0.148 4.026 4.170 0.005 0.000 0.242 135 I C 2.677 178.757 176.117 -0.063 0.000 1.088 135 I CA 1.087 62.359 61.300 -0.046 0.000 1.357 135 I CB -0.268 37.712 38.000 -0.032 0.000 1.051 135 I HN 0.328 nan 8.210 nan 0.000 0.409 136 I N 1.033 121.511 120.570 -0.154 0.000 2.099 136 I HA -0.206 3.967 4.170 0.005 0.000 0.239 136 I C -0.243 175.793 176.117 -0.134 0.000 1.066 136 I CA 1.705 62.848 61.300 -0.261 0.000 1.324 136 I CB -1.816 35.831 38.000 -0.589 0.000 1.037 136 I HN 0.178 nan 8.210 nan 0.000 0.401 137 P HA -0.164 nan 4.420 nan 0.000 0.215 137 P C 1.475 178.905 177.300 0.216 0.000 1.157 137 P CA 1.638 64.816 63.100 0.131 0.000 0.863 137 P CB -0.219 31.605 31.700 0.206 0.000 0.787 138 R N -0.488 120.037 120.500 0.042 0.000 2.096 138 R HA -0.104 4.239 4.340 0.005 0.000 0.240 138 R C 2.500 178.840 176.300 0.067 0.000 1.139 138 R CA 2.265 58.315 56.100 -0.084 0.000 0.952 138 R CB -1.509 28.570 30.300 -0.367 0.000 0.854 138 R HN 0.229 nan 8.270 nan 0.000 0.436 139 T N 1.609 116.235 114.554 0.120 0.000 2.652 139 T HA -0.135 4.218 4.350 0.005 0.000 0.267 139 T C 1.759 176.551 174.700 0.153 0.000 1.039 139 T CA 1.110 63.300 62.100 0.149 0.000 1.153 139 T CB -0.222 68.702 68.868 0.093 0.000 0.863 139 T HN -0.009 nan 8.240 nan 0.000 0.428 140 L N 0.735 122.073 121.223 0.191 0.000 2.012 140 L HA -0.118 4.225 4.340 0.005 0.000 0.210 140 L C 2.285 179.435 176.870 0.466 0.000 1.073 140 L CA 1.717 56.730 54.840 0.289 0.000 0.748 140 L CB -1.369 40.869 42.059 0.297 0.000 0.891 140 L HN 0.500 nan 8.230 nan 0.000 0.431 141 H N -0.949 118.357 119.070 0.392 0.000 2.290 141 H HA -0.172 4.387 4.556 0.005 0.000 0.298 141 H C 1.989 177.453 175.328 0.227 0.000 1.087 141 H CA 1.586 57.840 56.048 0.343 0.000 1.291 141 H CB 0.490 30.325 29.762 0.122 0.000 1.369 141 H HN 0.308 nan 8.280 nan 0.000 0.492 142 Q N 0.610 120.453 119.800 0.072 0.000 2.224 142 Q HA -0.076 4.268 4.340 0.005 0.000 0.203 142 Q C 2.646 178.616 176.000 -0.051 0.000 0.970 142 Q CA 0.656 56.447 55.803 -0.021 0.000 0.865 142 Q CB -0.162 28.659 28.738 0.138 0.000 0.922 142 Q HN 0.612 nan 8.270 nan 0.000 0.445 143 I N -0.213 120.321 120.570 -0.059 0.000 2.163 143 I HA -0.286 3.887 4.170 0.005 0.000 0.243 143 I C 1.773 177.688 176.117 -0.336 0.000 1.085 143 I CA 1.265 62.424 61.300 -0.235 0.000 1.347 143 I CB -0.268 37.538 38.000 -0.322 0.000 1.044 143 I HN 0.068 nan 8.210 nan 0.000 0.408 144 F N 0.651 120.588 119.950 -0.022 0.000 2.163 144 F HA -0.170 4.360 4.527 0.006 0.000 0.297 144 F C 2.561 178.319 175.800 -0.071 0.000 1.094 144 F CA 1.267 59.282 58.000 0.024 0.000 1.290 144 F CB -0.655 38.444 39.000 0.164 0.000 1.017 144 F HN -0.031 nan 8.300 nan 0.000 0.483 145 E N 0.640 120.849 120.200 0.016 0.000 2.085 145 E HA -0.184 4.169 4.350 0.005 0.000 0.194 145 E C 2.057 178.615 176.600 -0.070 0.000 0.994 145 E CA 1.504 57.851 56.400 -0.088 0.000 0.801 145 E CB -0.108 29.429 29.700 -0.272 0.000 0.743 145 E HN 0.196 nan 8.360 nan 0.000 0.453 146 K N -0.706 119.632 120.400 -0.104 0.000 2.116 146 K HA -0.044 4.279 4.320 0.005 0.000 0.203 146 K C 1.722 178.223 176.600 -0.164 0.000 1.052 146 K CA 0.606 56.825 56.287 -0.112 0.000 0.952 146 K CB -0.001 32.433 32.500 -0.111 0.000 0.729 146 K HN 0.123 nan 8.250 nan 0.000 0.446 147 L N 0.820 121.861 121.223 -0.303 0.000 2.418 147 L HA -0.039 4.304 4.340 0.005 0.000 0.218 147 L C 1.994 178.695 176.870 -0.280 0.000 1.125 147 L CA 1.547 56.078 54.840 -0.514 0.000 0.835 147 L CB -0.522 40.796 42.059 -1.235 0.000 0.953 147 L HN 0.125 nan 8.230 nan 0.000 0.454 148 T N -1.391 113.140 114.554 -0.039 0.000 2.851 148 T HA -0.165 4.188 4.350 0.005 0.000 0.262 148 T C 1.508 176.248 174.700 0.067 0.000 1.043 148 T CA 1.177 63.364 62.100 0.145 0.000 1.140 148 T CB -0.249 68.736 68.868 0.195 0.000 0.872 148 T HN 0.413 nan 8.240 nan 0.000 0.446 149 D N 3.087 123.496 120.400 0.015 0.000 2.149 149 D HA -0.158 4.486 4.640 0.005 0.000 0.194 149 D C 0.741 177.044 176.300 0.005 0.000 1.001 149 D CA 1.345 55.347 54.000 0.005 0.000 0.849 149 D CB -0.514 40.276 40.800 -0.016 0.000 0.939 149 D HN 0.643 nan 8.370 nan 0.000 0.449 150 N N -1.408 117.285 118.700 -0.010 0.000 2.491 150 N HA 0.412 5.155 4.740 0.005 0.000 0.279 150 N C 0.246 175.773 175.510 0.029 0.000 1.236 150 N CA -0.461 52.589 53.050 -0.000 0.000 0.982 150 N CB 0.727 39.201 38.487 -0.021 0.000 1.194 150 N HN 0.069 nan 8.380 nan 0.000 0.582 151 G N -0.802 108.017 108.800 0.031 0.000 2.439 151 G HA2 0.400 4.363 3.960 0.005 0.000 0.298 151 G HA3 0.400 4.363 3.960 0.005 0.000 0.298 151 G C -0.933 174.008 174.900 0.068 0.000 1.044 151 G CA -0.259 44.871 45.100 0.051 0.000 1.168 151 G HN 0.558 nan 8.290 nan 0.000 0.433 152 T N 1.412 116.039 114.554 0.122 0.000 3.050 152 T HA 0.266 4.619 4.350 0.005 0.000 0.310 152 T C -0.614 174.255 174.700 0.283 0.000 0.978 152 T CA -0.686 61.530 62.100 0.192 0.000 1.013 152 T CB 1.931 70.914 68.868 0.192 0.000 1.000 152 T HN 0.529 nan 8.240 nan 0.000 0.447 153 E N 3.836 124.152 120.200 0.193 0.000 2.044 153 E HA 0.526 4.879 4.350 0.005 0.000 0.282 153 E C -0.830 175.902 176.600 0.219 0.000 1.031 153 E CA -0.661 55.828 56.400 0.147 0.000 0.824 153 E CB 0.008 29.752 29.700 0.074 0.000 1.076 153 E HN 0.567 nan 8.360 nan 0.000 0.395 154 F N 1.776 121.754 119.950 0.047 0.000 2.626 154 F HA 0.765 5.295 4.527 0.005 0.000 0.311 154 F C -0.989 174.853 175.800 0.070 0.000 1.088 154 F CA -0.980 57.048 58.000 0.047 0.000 0.949 154 F CB 1.391 40.399 39.000 0.013 0.000 1.322 154 F HN 0.232 nan 8.300 nan 0.000 0.461 155 S N 1.552 117.318 115.700 0.110 0.000 2.549 155 S HA 0.865 5.338 4.470 0.005 0.000 0.280 155 S C -1.854 172.857 174.600 0.184 0.000 1.109 155 S CA -0.682 57.536 58.200 0.029 0.000 0.905 155 S CB 1.709 64.913 63.200 0.007 0.000 1.081 155 S HN 0.851 nan 8.310 nan 0.000 0.477 156 V N 2.528 122.523 119.914 0.135 0.000 2.540 156 V HA 0.607 4.730 4.120 0.005 0.000 0.302 156 V C -0.508 175.642 176.094 0.093 0.000 1.035 156 V CA -0.606 61.765 62.300 0.117 0.000 0.873 156 V CB 1.728 33.587 31.823 0.060 0.000 0.992 156 V HN 0.949 nan 8.190 nan 0.000 0.428 157 K N 3.112 123.558 120.400 0.076 0.000 2.371 157 K HA 0.811 5.134 4.320 0.005 0.000 0.251 157 K C -1.125 175.483 176.600 0.014 0.000 0.934 157 K CA -0.753 55.557 56.287 0.038 0.000 0.798 157 K CB 2.749 35.278 32.500 0.047 0.000 1.204 157 K HN 0.587 nan 8.250 nan 0.000 0.427 158 V N -1.228 118.671 119.914 -0.025 0.000 2.864 158 V HA 0.816 4.939 4.120 0.005 0.000 0.314 158 V C -0.474 175.491 176.094 -0.214 0.000 1.073 158 V CA -0.625 61.603 62.300 -0.120 0.000 0.956 158 V CB 1.615 33.383 31.823 -0.092 0.000 1.023 158 V HN 0.893 nan 8.190 nan 0.000 0.435 159 S N 3.304 118.797 115.700 -0.345 0.000 2.588 159 S HA 0.861 5.334 4.470 0.005 0.000 0.275 159 S C -1.330 172.987 174.600 -0.472 0.000 1.130 159 S CA -0.762 57.252 58.200 -0.309 0.000 0.855 159 S CB 1.907 65.012 63.200 -0.158 0.000 1.116 159 S HN 1.574 nan 8.310 nan 0.000 0.472 160 L N 2.146 123.185 121.223 -0.305 0.000 2.471 160 L HA 0.666 5.010 4.340 0.005 0.000 0.263 160 L C -1.686 175.161 176.870 -0.038 0.000 0.985 160 L CA -0.641 54.073 54.840 -0.210 0.000 0.868 160 L CB 1.321 43.273 42.059 -0.178 0.000 1.203 160 L HN 0.848 nan 8.230 nan 0.000 0.429 161 L N 4.415 125.638 121.223 0.001 0.000 2.272 161 L HA 0.614 4.957 4.340 0.005 0.000 0.289 161 L C -0.558 176.388 176.870 0.126 0.000 1.032 161 L CA 0.307 55.181 54.840 0.058 0.000 0.810 161 L CB 1.167 43.242 42.059 0.027 0.000 1.205 161 L HN 0.635 nan 8.230 nan 0.000 0.422 162 E N 5.734 126.060 120.200 0.210 0.000 2.227 162 E HA 0.531 4.884 4.350 0.005 0.000 0.268 162 E C -1.187 175.630 176.600 0.361 0.000 0.907 162 E CA -0.741 55.832 56.400 0.288 0.000 0.786 162 E CB 2.677 32.590 29.700 0.354 0.000 1.191 162 E HN 0.504 nan 8.360 nan 0.000 0.411 163 I N 2.288 123.059 120.570 0.334 0.000 2.418 163 I HA 0.305 4.478 4.170 0.005 0.000 0.287 163 I C -1.324 175.022 176.117 0.381 0.000 1.008 163 I CA -0.916 60.590 61.300 0.344 0.000 1.104 163 I CB 1.026 39.191 38.000 0.274 0.000 1.264 163 I HN 0.484 nan 8.210 nan 0.000 0.438 164 Y N 6.146 126.653 120.300 0.345 0.000 2.354 164 Y HA 0.324 4.881 4.550 0.011 0.000 0.330 164 Y C 0.387 176.435 175.900 0.246 0.000 1.011 164 Y CA -0.904 57.337 58.100 0.234 0.000 1.099 164 Y CB 1.303 39.926 38.460 0.271 0.000 1.179 164 Y HN 0.695 nan 8.280 nan 0.000 0.442 165 N N 4.181 122.720 118.700 -0.269 0.000 2.721 165 N HA -0.223 4.520 4.740 0.005 0.000 0.249 165 N C -0.423 175.114 175.510 0.044 0.000 1.072 165 N CA 1.377 54.356 53.050 -0.120 0.000 0.710 165 N CB -0.420 38.046 38.487 -0.036 0.000 0.993 165 N HN 0.765 nan 8.380 nan 0.000 0.547 166 E N -2.838 117.401 120.200 0.066 0.000 3.170 166 E HA -0.248 4.105 4.350 0.005 0.000 0.284 166 E C -0.506 176.117 176.600 0.039 0.000 0.967 166 E CA 1.372 57.804 56.400 0.054 0.000 0.919 166 E CB -1.457 28.257 29.700 0.023 0.000 1.469 166 E HN 0.748 nan 8.360 nan 0.000 0.444 167 E N -0.130 120.124 120.200 0.090 0.000 2.222 167 E HA 0.628 4.981 4.350 0.005 0.000 0.272 167 E C 0.279 176.738 176.600 -0.236 0.000 0.982 167 E CA -0.688 55.670 56.400 -0.070 0.000 0.842 167 E CB 1.311 31.007 29.700 -0.005 0.000 1.144 167 E HN 0.002 nan 8.360 nan 0.000 0.397 168 L N 2.167 123.066 121.223 -0.539 0.000 2.334 168 L HA 0.573 4.916 4.340 0.005 0.000 0.276 168 L C -0.921 175.464 176.870 -0.808 0.000 1.014 168 L CA -0.735 53.846 54.840 -0.432 0.000 0.815 168 L CB 0.705 42.641 42.059 -0.204 0.000 1.268 168 L HN 0.451 nan 8.230 nan 0.000 0.428 169 F N -0.023 119.980 119.950 0.088 0.000 2.578 169 F HA 0.322 4.851 4.527 0.004 0.000 0.311 169 F C -0.193 175.636 175.800 0.048 0.000 1.094 169 F CA -0.865 57.176 58.000 0.068 0.000 0.923 169 F CB 1.905 40.962 39.000 0.094 0.000 1.230 169 F HN 0.338 nan 8.300 nan 0.000 0.450 170 D N 2.998 123.505 120.400 0.178 0.000 2.317 170 D HA 0.250 4.893 4.640 0.005 0.000 0.234 170 D C 0.067 176.420 176.300 0.089 0.000 1.112 170 D CA -0.090 53.964 54.000 0.091 0.000 0.840 170 D CB 1.276 42.101 40.800 0.041 0.000 1.078 170 D HN 0.451 nan 8.370 nan 0.000 0.486 171 L N 4.102 125.367 121.223 0.070 0.000 2.667 171 L HA 0.157 4.500 4.340 0.005 0.000 0.232 171 L C 1.491 178.366 176.870 0.009 0.000 1.138 171 L CA 0.186 55.055 54.840 0.047 0.000 0.921 171 L CB 0.108 42.217 42.059 0.084 0.000 1.180 171 L HN 0.515 nan 8.230 nan 0.000 0.487 172 L N -1.197 120.016 121.223 -0.018 0.000 2.467 172 L HA 0.102 4.445 4.340 0.005 0.000 0.213 172 L C 1.163 178.015 176.870 -0.030 0.000 1.053 172 L CA 0.112 54.929 54.840 -0.038 0.000 0.847 172 L CB 0.152 42.157 42.059 -0.090 0.000 1.075 172 L HN 0.268 nan 8.230 nan 0.000 0.479 173 N N 2.815 121.502 118.700 -0.022 0.000 2.418 173 N HA -0.042 4.701 4.740 0.005 0.000 0.277 173 N C -1.566 173.936 175.510 -0.013 0.000 1.317 173 N CA -0.861 52.180 53.050 -0.015 0.000 0.922 173 N CB 1.068 39.551 38.487 -0.006 0.000 1.194 173 N HN 0.032 nan 8.380 nan 0.000 0.485 174 P HA -0.096 nan 4.420 nan 0.000 0.220 174 P C 0.767 178.061 177.300 -0.010 0.000 1.148 174 P CA 0.921 64.012 63.100 -0.015 0.000 0.803 174 P CB 0.325 32.017 31.700 -0.013 0.000 0.782 175 S N 0.791 116.487 115.700 -0.006 0.000 2.355 175 S HA -0.061 4.412 4.470 0.005 0.000 0.210 175 S C 1.312 175.911 174.600 -0.002 0.000 1.035 175 S CA 1.106 59.304 58.200 -0.003 0.000 1.011 175 S CB -1.148 62.052 63.200 -0.001 0.000 1.000 175 S HN 0.399 nan 8.310 nan 0.000 0.423 176 S N 3.009 118.711 115.700 0.002 0.000 2.584 176 S HA 0.201 4.674 4.470 0.005 0.000 0.270 176 S C -0.450 174.154 174.600 0.006 0.000 1.346 176 S CA -0.765 57.440 58.200 0.008 0.000 1.018 176 S CB 0.206 63.415 63.200 0.015 0.000 0.899 176 S HN 0.531 nan 8.310 nan 0.000 0.542 177 D N 0.643 121.048 120.400 0.009 0.000 2.217 177 D HA 0.187 4.830 4.640 0.005 0.000 0.248 177 D C 1.689 178.002 176.300 0.021 0.000 1.008 177 D CA -0.801 53.200 54.000 0.002 0.000 0.914 177 D CB 1.477 42.271 40.800 -0.010 0.000 1.182 177 D HN 0.431 nan 8.370 nan 0.000 0.451 178 V N 0.826 120.738 119.914 -0.003 0.000 2.453 178 V HA -0.296 3.827 4.120 0.005 0.000 0.252 178 V C 2.379 178.530 176.094 0.095 0.000 1.068 178 V CA 2.231 64.538 62.300 0.012 0.000 1.070 178 V CB -1.758 29.989 31.823 -0.127 0.000 0.664 178 V HN 0.718 nan 8.190 nan 0.000 0.461 179 S N 0.359 116.082 115.700 0.037 0.000 2.474 179 S HA -0.125 4.348 4.470 0.005 0.000 0.235 179 S C 0.845 175.569 174.600 0.206 0.000 0.997 179 S CA 0.549 58.809 58.200 0.100 0.000 0.949 179 S CB -0.919 62.291 63.200 0.017 0.000 0.766 179 S HN 0.805 nan 8.310 nan 0.000 0.517 180 E N 2.247 122.536 120.200 0.149 0.000 2.238 180 E HA 0.128 4.481 4.350 0.005 0.000 0.264 180 E C -0.178 176.469 176.600 0.079 0.000 1.136 180 E CA -0.114 56.346 56.400 0.099 0.000 0.929 180 E CB 0.308 30.042 29.700 0.057 0.000 1.010 180 E HN 0.453 nan 8.360 nan 0.000 0.440 181 R N 2.555 123.049 120.500 -0.010 0.000 2.643 181 R HA 0.200 4.543 4.340 0.005 0.000 0.270 181 R C 0.235 176.433 176.300 -0.170 0.000 1.061 181 R CA 0.003 55.954 56.100 -0.248 0.000 1.107 181 R CB 0.449 30.620 30.300 -0.215 0.000 0.999 181 R HN 0.368 nan 8.270 nan 0.000 0.460 182 L N 1.614 122.700 121.223 -0.229 0.000 2.365 182 L HA 0.400 4.743 4.340 0.005 0.000 0.267 182 L C 0.028 176.814 176.870 -0.140 0.000 1.033 182 L CA -0.993 53.772 54.840 -0.124 0.000 0.802 182 L CB 1.162 43.164 42.059 -0.093 0.000 1.267 182 L HN 0.459 nan 8.230 nan 0.000 0.457 183 Q N 1.705 121.445 119.800 -0.101 0.000 2.365 183 Q HA 0.620 4.963 4.340 0.005 0.000 0.269 183 Q C -0.944 174.874 176.000 -0.303 0.000 1.061 183 Q CA -0.592 55.073 55.803 -0.229 0.000 0.816 183 Q CB 2.886 31.499 28.738 -0.208 0.000 1.325 183 Q HN 0.551 nan 8.270 nan 0.000 0.446 184 M N 0.327 119.644 119.600 -0.472 0.000 2.436 184 M HA 0.739 5.223 4.480 0.005 0.000 0.331 184 M C -1.654 174.252 176.300 -0.657 0.000 1.135 184 M CA -0.473 54.607 55.300 -0.368 0.000 0.987 184 M CB 1.319 33.823 32.600 -0.160 0.000 1.687 184 M HN 0.465 nan 8.290 nan 0.000 0.445 185 F N -0.403 119.541 119.950 -0.009 0.000 2.599 185 F HA 0.473 5.005 4.527 0.008 0.000 0.311 185 F C -0.188 175.608 175.800 -0.006 0.000 1.076 185 F CA -0.815 57.181 58.000 -0.006 0.000 0.937 185 F CB 1.366 40.362 39.000 -0.006 0.000 1.282 185 F HN 0.584 nan 8.300 nan 0.000 0.460 186 D N 0.855 121.366 120.400 0.185 0.000 2.423 186 D HA 0.001 4.644 4.640 0.005 0.000 0.238 186 D C -0.770 175.586 176.300 0.093 0.000 1.142 186 D CA 0.437 54.499 54.000 0.103 0.000 0.884 186 D CB 0.919 41.763 40.800 0.074 0.000 1.199 186 D HN 0.398 nan 8.370 nan 0.000 0.438 187 D N 1.384 121.817 120.400 0.054 0.000 2.359 187 D HA 0.166 4.809 4.640 0.005 0.000 0.230 187 D C -1.743 174.569 176.300 0.020 0.000 1.118 187 D CA -2.179 51.841 54.000 0.035 0.000 0.844 187 D CB 1.643 42.458 40.800 0.024 0.000 1.059 187 D HN -0.074 nan 8.370 nan 0.000 0.493 188 P HA -0.134 nan 4.420 nan 0.000 0.215 188 P C 0.473 177.776 177.300 0.004 0.000 1.153 188 P CA 1.246 64.350 63.100 0.007 0.000 0.853 188 P CB 0.193 31.892 31.700 -0.003 0.000 0.788 189 R N -1.720 118.781 120.500 0.003 0.000 2.391 189 R HA 0.269 4.612 4.340 0.005 0.000 0.249 189 R C -0.047 176.254 176.300 0.002 0.000 0.957 189 R CA 0.115 56.216 56.100 0.002 0.000 1.093 189 R CB -0.755 29.545 30.300 0.000 0.000 1.156 189 R HN 0.044 nan 8.270 nan 0.000 0.526 190 N N 0.585 119.286 118.700 0.002 0.000 2.572 190 N HA 0.102 4.845 4.740 0.005 0.000 0.287 190 N C -0.499 175.006 175.510 -0.008 0.000 1.136 190 N CA -0.451 52.597 53.050 -0.003 0.000 0.900 190 N CB 1.986 40.471 38.487 -0.003 0.000 1.484 190 N HN -0.166 nan 8.380 nan 0.000 0.526 191 K N 0.899 121.291 120.400 -0.013 0.000 2.097 191 K HA 0.101 4.425 4.320 0.005 0.000 0.205 191 K C 1.160 177.734 176.600 -0.044 0.000 1.050 191 K CA 1.278 57.553 56.287 -0.019 0.000 0.938 191 K CB 0.201 32.692 32.500 -0.015 0.000 0.718 191 K HN 0.387 nan 8.250 nan 0.000 0.442 192 R N -0.122 120.341 120.500 -0.060 0.000 2.426 192 R HA 0.250 4.594 4.340 0.005 0.000 0.263 192 R C 0.403 176.654 176.300 -0.083 0.000 0.961 192 R CA 0.115 56.151 56.100 -0.107 0.000 1.086 192 R CB 0.659 30.884 30.300 -0.125 0.000 1.186 192 R HN 0.032 nan 8.270 nan 0.000 0.537 193 G N 0.444 109.217 108.800 -0.045 0.000 2.569 193 G HA2 0.530 4.494 3.960 0.005 0.000 0.300 193 G HA3 0.530 4.494 3.960 0.005 0.000 0.300 193 G C -0.667 174.231 174.900 -0.003 0.000 1.269 193 G CA -0.435 44.651 45.100 -0.023 0.000 0.959 193 G HN 0.014 nan 8.290 nan 0.000 0.478 194 V N -1.843 118.077 119.914 0.009 0.000 3.102 194 V HA 0.746 4.869 4.120 0.005 0.000 0.312 194 V C -0.744 175.382 176.094 0.052 0.000 1.135 194 V CA -1.308 61.012 62.300 0.034 0.000 1.022 194 V CB 2.066 33.902 31.823 0.022 0.000 1.056 194 V HN 0.620 nan 8.190 nan 0.000 0.436 195 I N 2.506 123.136 120.570 0.101 0.000 2.378 195 I HA 0.523 4.696 4.170 0.005 0.000 0.291 195 I C -0.700 175.512 176.117 0.159 0.000 0.992 195 I CA -0.417 60.955 61.300 0.119 0.000 1.154 195 I CB 1.522 39.604 38.000 0.136 0.000 1.315 195 I HN 0.587 nan 8.210 nan 0.000 0.448 196 I N 5.970 126.600 120.570 0.100 0.000 2.354 196 I HA 0.226 4.400 4.170 0.005 0.000 0.286 196 I C 0.539 176.716 176.117 0.100 0.000 1.007 196 I CA -0.468 60.882 61.300 0.084 0.000 1.167 196 I CB 1.027 39.041 38.000 0.023 0.000 1.320 196 I HN 0.444 nan 8.210 nan 0.000 0.458 197 K N 5.451 125.952 120.400 0.169 0.000 2.383 197 K HA 0.293 4.617 4.320 0.005 0.000 0.286 197 K C 1.046 177.689 176.600 0.072 0.000 1.051 197 K CA 0.889 57.263 56.287 0.146 0.000 0.974 197 K CB 0.407 33.064 32.500 0.262 0.000 0.968 197 K HN 0.917 nan 8.250 nan 0.000 0.475 198 G N 3.216 112.043 108.800 0.045 0.000 2.175 198 G HA2 -0.251 3.712 3.960 0.005 0.000 0.244 198 G HA3 -0.251 3.712 3.960 0.005 0.000 0.244 198 G C -0.251 174.657 174.900 0.014 0.000 0.982 198 G CA 0.103 45.218 45.100 0.025 0.000 0.641 198 G HN 0.572 nan 8.290 nan 0.000 0.527 199 L N 2.153 123.383 121.223 0.012 0.000 2.369 199 L HA 0.555 4.898 4.340 0.005 0.000 0.279 199 L C 0.360 177.225 176.870 -0.008 0.000 1.108 199 L CA -0.499 54.341 54.840 -0.000 0.000 0.852 199 L CB 0.567 42.624 42.059 -0.004 0.000 1.169 199 L HN 0.163 nan 8.230 nan 0.000 0.452 200 E N 4.806 124.996 120.200 -0.016 0.000 2.259 200 E HA 0.132 4.485 4.350 0.005 0.000 0.281 200 E C -0.665 175.911 176.600 -0.040 0.000 1.037 200 E CA -0.103 56.284 56.400 -0.022 0.000 0.854 200 E CB 0.762 30.450 29.700 -0.019 0.000 1.051 200 E HN 0.605 nan 8.360 nan 0.000 0.409 201 E N 3.193 123.374 120.200 -0.032 0.000 2.227 201 E HA 0.311 4.665 4.350 0.005 0.000 0.282 201 E C -0.190 176.387 176.600 -0.038 0.000 1.015 201 E CA -0.311 56.065 56.400 -0.040 0.000 0.823 201 E CB 1.215 30.904 29.700 -0.019 0.000 1.081 201 E HN 0.339 nan 8.360 nan 0.000 0.396 202 I N 2.343 122.883 120.570 -0.050 0.000 2.378 202 I HA 0.135 4.308 4.170 0.005 0.000 0.291 202 I C 0.077 176.161 176.117 -0.056 0.000 0.992 202 I CA -0.602 60.671 61.300 -0.045 0.000 1.154 202 I CB 1.836 39.812 38.000 -0.040 0.000 1.315 202 I HN 0.330 nan 8.210 nan 0.000 0.448 203 T N 5.809 120.299 114.554 -0.107 0.000 2.779 203 T HA 0.183 4.536 4.350 0.005 0.000 0.296 203 T C 0.154 174.694 174.700 -0.267 0.000 0.938 203 T CA -0.330 61.638 62.100 -0.220 0.000 1.119 203 T CB 0.564 69.196 68.868 -0.393 0.000 0.891 203 T HN 0.230 nan 8.240 nan 0.000 0.526 204 V N 5.310 125.181 119.914 -0.071 0.000 2.304 204 V HA 0.145 4.268 4.120 0.005 0.000 0.262 204 V C 0.903 177.077 176.094 0.133 0.000 1.061 204 V CA -0.460 61.893 62.300 0.089 0.000 0.872 204 V CB -0.184 31.832 31.823 0.323 0.000 1.077 204 V HN 0.929 nan 8.190 nan 0.000 0.480 205 H N 3.027 122.152 119.070 0.092 0.000 2.353 205 H HA -0.032 4.528 4.556 0.006 0.000 0.300 205 H C 0.976 176.282 175.328 -0.037 0.000 1.090 205 H CA 1.825 57.893 56.048 0.033 0.000 1.327 205 H CB 0.188 29.942 29.762 -0.013 0.000 1.383 205 H HN 0.823 nan 8.280 nan 0.000 0.508 206 N N -1.774 116.845 118.700 -0.135 0.000 2.825 206 N HA 0.074 4.817 4.740 0.005 0.000 0.253 206 N C 0.072 175.054 175.510 -0.880 0.000 1.426 206 N CA -0.935 51.785 53.050 -0.551 0.000 0.851 206 N CB 1.193 39.565 38.487 -0.192 0.000 1.470 206 N HN -0.216 nan 8.380 nan 0.000 0.517 207 K N -0.534 119.259 120.400 -1.012 0.000 2.281 207 K HA -0.132 4.191 4.320 0.005 0.000 0.203 207 K C -0.409 176.225 176.600 0.057 0.000 1.046 207 K CA 1.407 57.458 56.287 -0.393 0.000 0.938 207 K CB -0.372 32.129 32.500 0.002 0.000 0.737 207 K HN 0.629 nan 8.250 nan 0.000 0.458 208 D N 0.222 120.623 120.400 0.002 0.000 2.340 208 D HA -0.027 4.616 4.640 0.005 0.000 0.220 208 D C 1.017 177.365 176.300 0.080 0.000 1.039 208 D CA 0.344 54.411 54.000 0.111 0.000 0.866 208 D CB 0.395 41.239 40.800 0.074 0.000 0.913 208 D HN 0.396 nan 8.370 nan 0.000 0.523 209 E N 0.036 120.250 120.200 0.023 0.000 2.318 209 E HA -0.027 4.326 4.350 0.005 0.000 0.193 209 E C 2.123 178.725 176.600 0.004 0.000 0.998 209 E CA -0.074 56.344 56.400 0.030 0.000 0.859 209 E CB 0.558 30.290 29.700 0.054 0.000 0.812 209 E HN -0.052 nan 8.360 nan 0.000 0.492 210 V N 0.884 120.799 119.914 0.002 0.000 2.231 210 V HA -0.329 3.794 4.120 0.005 0.000 0.250 210 V C 2.012 177.941 176.094 -0.275 0.000 1.058 210 V CA 2.143 64.393 62.300 -0.083 0.000 1.022 210 V CB -0.559 31.222 31.823 -0.069 0.000 0.640 210 V HN 0.378 nan 8.190 nan 0.000 0.445 211 Y N 0.316 120.249 120.300 -0.612 0.000 2.200 211 Y HA -0.258 4.295 4.550 0.006 0.000 0.290 211 Y C 2.755 178.462 175.900 -0.321 0.000 1.137 211 Y CA 2.231 59.901 58.100 -0.717 0.000 1.163 211 Y CB -0.346 37.527 38.460 -0.977 0.000 0.988 211 Y HN 0.325 nan 8.280 nan 0.000 0.518 212 Q N -0.051 119.645 119.800 -0.173 0.000 2.170 212 Q HA -0.158 4.185 4.340 0.005 0.000 0.203 212 Q C 2.030 177.934 176.000 -0.160 0.000 0.976 212 Q CA 1.898 57.614 55.803 -0.145 0.000 0.858 212 Q CB -0.259 28.459 28.738 -0.035 0.000 0.907 212 Q HN 0.631 nan 8.270 nan 0.000 0.433 213 I N 0.211 120.701 120.570 -0.134 0.000 2.202 213 I HA -0.296 3.877 4.170 0.005 0.000 0.242 213 I C 2.059 178.107 176.117 -0.115 0.000 1.091 213 I CA 0.903 62.151 61.300 -0.087 0.000 1.368 213 I CB -0.234 37.749 38.000 -0.028 0.000 1.058 213 I HN 0.270 nan 8.210 nan 0.000 0.410 214 L N 0.300 121.402 121.223 -0.203 0.000 2.083 214 L HA -0.217 4.126 4.340 0.005 0.000 0.209 214 L C 2.486 179.184 176.870 -0.287 0.000 1.083 214 L CA 1.501 56.203 54.840 -0.229 0.000 0.752 214 L CB -0.688 41.150 42.059 -0.369 0.000 0.899 214 L HN 0.280 nan 8.230 nan 0.000 0.433 215 E N 0.089 120.040 120.200 -0.415 0.000 2.077 215 E HA -0.262 4.091 4.350 0.005 0.000 0.193 215 E C 2.095 178.595 176.600 -0.166 0.000 0.989 215 E CA 1.083 57.290 56.400 -0.323 0.000 0.800 215 E CB 0.012 29.519 29.700 -0.322 0.000 0.746 215 E HN 0.132 nan 8.360 nan 0.000 0.452 216 K N 0.686 121.009 120.400 -0.128 0.000 2.148 216 K HA -0.074 4.250 4.320 0.005 0.000 0.204 216 K C 1.854 178.417 176.600 -0.062 0.000 1.050 216 K CA 1.329 57.569 56.287 -0.079 0.000 0.942 216 K CB -0.732 31.733 32.500 -0.059 0.000 0.724 216 K HN 0.170 nan 8.250 nan 0.000 0.446 217 G N 0.142 108.908 108.800 -0.056 0.000 2.446 217 G HA2 -0.257 3.706 3.960 0.005 0.000 0.217 217 G HA3 -0.257 3.706 3.960 0.005 0.000 0.217 217 G C 1.648 176.531 174.900 -0.029 0.000 1.168 217 G CA 1.161 46.249 45.100 -0.020 0.000 0.771 217 G HN 0.425 nan 8.290 nan 0.000 0.551 218 A N 1.129 123.914 122.820 -0.058 0.000 1.940 218 A HA 0.210 4.534 4.320 0.005 0.000 0.219 218 A C 2.815 180.369 177.584 -0.051 0.000 1.176 218 A CA 2.397 54.402 52.037 -0.053 0.000 0.631 218 A CB -0.783 18.169 19.000 -0.081 0.000 0.814 218 A HN 0.836 nan 8.150 nan 0.000 0.446 219 A N -0.319 122.464 122.820 -0.060 0.000 1.902 219 A HA -0.150 4.173 4.320 0.005 0.000 0.217 219 A C 2.110 179.653 177.584 -0.069 0.000 1.181 219 A CA 1.741 53.743 52.037 -0.058 0.000 0.623 219 A CB -0.424 18.543 19.000 -0.055 0.000 0.818 219 A HN 0.526 nan 8.150 nan 0.000 0.443 220 K N -0.808 119.552 120.400 -0.067 0.000 2.147 220 K HA -0.106 4.217 4.320 0.005 0.000 0.205 220 K C 2.266 178.787 176.600 -0.131 0.000 1.049 220 K CA 0.953 57.187 56.287 -0.089 0.000 0.936 220 K CB -0.153 32.310 32.500 -0.062 0.000 0.722 220 K HN 0.262 nan 8.250 nan 0.000 0.446 221 R N 0.268 120.715 120.500 -0.088 0.000 2.081 221 R HA -0.082 4.261 4.340 0.005 0.000 0.235 221 R C 2.248 178.472 176.300 -0.128 0.000 1.131 221 R CA 1.536 57.586 56.100 -0.084 0.000 0.960 221 R CB -0.854 29.448 30.300 0.003 0.000 0.856 221 R HN 0.243 nan 8.270 nan 0.000 0.436 222 T N 0.183 114.679 114.554 -0.097 0.000 2.746 222 T HA -0.171 4.182 4.350 0.005 0.000 0.267 222 T C 1.921 176.536 174.700 -0.142 0.000 1.039 222 T CA 2.102 64.146 62.100 -0.095 0.000 1.142 222 T CB -0.447 68.383 68.868 -0.065 0.000 0.866 222 T HN 0.450 nan 8.240 nan 0.000 0.444 223 T N 1.455 115.913 114.554 -0.160 0.000 2.746 223 T HA -0.032 4.321 4.350 0.005 0.000 0.267 223 T C 2.215 176.733 174.700 -0.304 0.000 1.039 223 T CA 1.550 63.537 62.100 -0.188 0.000 1.142 223 T CB -0.527 68.255 68.868 -0.144 0.000 0.866 223 T HN 0.333 nan 8.240 nan 0.000 0.444 224 A N 1.324 123.871 122.820 -0.455 0.000 1.902 224 A HA 0.275 4.598 4.320 0.005 0.000 0.217 224 A C 2.840 179.981 177.584 -0.738 0.000 1.181 224 A CA 2.058 53.594 52.037 -0.835 0.000 0.623 224 A CB -1.448 16.705 19.000 -1.412 0.000 0.818 224 A HN 0.810 nan 8.150 nan 0.000 0.443 225 A N -0.983 121.572 122.820 -0.440 0.000 1.933 225 A HA -0.093 4.230 4.320 0.005 0.000 0.218 225 A C 2.288 179.775 177.584 -0.161 0.000 1.175 225 A CA 2.306 54.230 52.037 -0.188 0.000 0.628 225 A CB -1.192 17.766 19.000 -0.069 0.000 0.814 225 A HN 0.444 nan 8.150 nan 0.000 0.444 226 T N 0.263 114.713 114.554 -0.173 0.000 2.777 226 T HA -0.031 4.323 4.350 0.005 0.000 0.266 226 T C 1.764 176.373 174.700 -0.151 0.000 1.040 226 T CA 1.419 63.441 62.100 -0.131 0.000 1.141 226 T CB -0.301 68.501 68.868 -0.111 0.000 0.868 226 T HN 0.365 nan 8.240 nan 0.000 0.444 227 L N -0.598 120.490 121.223 -0.225 0.000 2.156 227 L HA 0.203 4.546 4.340 0.005 0.000 0.208 227 L C 0.847 177.580 176.870 -0.228 0.000 1.095 227 L CA 0.797 55.505 54.840 -0.221 0.000 0.770 227 L CB -0.128 41.769 42.059 -0.271 0.000 0.914 227 L HN 0.226 nan 8.230 nan 0.000 0.439 228 M N -0.455 118.958 119.600 -0.313 0.000 2.259 228 M HA 0.238 4.721 4.480 0.005 0.000 0.304 228 M C -0.728 175.476 176.300 -0.160 0.000 1.019 228 M CA -0.256 54.825 55.300 -0.364 0.000 0.922 228 M CB 2.009 34.072 32.600 -0.895 0.000 1.600 228 M HN 0.004 nan 8.290 nan 0.000 0.433 229 N N 2.045 120.761 118.700 0.027 0.000 2.440 229 N HA 0.265 5.009 4.740 0.005 0.000 0.265 229 N C 0.411 176.035 175.510 0.192 0.000 1.239 229 N CA 0.117 53.235 53.050 0.113 0.000 0.909 229 N CB 0.481 39.048 38.487 0.134 0.000 1.066 229 N HN 0.937 nan 8.380 nan 0.000 0.474 230 A N 1.549 124.440 122.820 0.117 0.000 2.640 230 A HA -0.281 4.042 4.320 0.005 0.000 0.300 230 A C 0.900 178.583 177.584 0.166 0.000 1.499 230 A CA 0.750 52.854 52.037 0.111 0.000 0.759 230 A CB -2.338 16.709 19.000 0.078 0.000 1.048 230 A HN 0.913 nan 8.150 nan 0.000 0.450 231 Y N 1.362 121.672 120.300 0.015 0.000 2.165 231 Y HA -0.259 4.296 4.550 0.008 0.000 0.286 231 Y C 2.582 178.501 175.900 0.031 0.000 1.155 231 Y CA 3.084 61.172 58.100 -0.020 0.000 1.164 231 Y CB -0.257 38.048 38.460 -0.259 0.000 0.978 231 Y HN 0.944 nan 8.280 nan 0.000 0.513 232 S N -1.594 114.142 115.700 0.060 0.000 2.399 232 S HA -0.166 4.307 4.470 0.005 0.000 0.231 232 S C 1.970 176.524 174.600 -0.077 0.000 1.022 232 S CA 1.422 59.618 58.200 -0.007 0.000 0.983 232 S CB -0.661 62.566 63.200 0.046 0.000 0.803 232 S HN 0.411 nan 8.310 nan 0.000 0.480 233 S N 1.498 117.161 115.700 -0.061 0.000 2.421 233 S HA 0.210 4.683 4.470 0.005 0.000 0.224 233 S C 1.952 176.463 174.600 -0.148 0.000 1.035 233 S CA 0.270 58.418 58.200 -0.088 0.000 0.953 233 S CB -0.105 63.063 63.200 -0.053 0.000 0.810 233 S HN 0.535 nan 8.310 nan 0.000 0.497 234 R N 1.539 121.954 120.500 -0.141 0.000 2.237 234 R HA 0.180 4.523 4.340 0.005 0.000 0.195 234 R C 0.813 176.901 176.300 -0.353 0.000 0.956 234 R CA 0.221 56.192 56.100 -0.215 0.000 1.029 234 R CB 0.096 30.305 30.300 -0.151 0.000 0.972 234 R HN 0.379 nan 8.270 nan 0.000 0.493 235 S N 0.840 116.334 115.700 -0.343 0.000 2.603 235 S HA 0.131 4.605 4.470 0.005 0.000 0.268 235 S C -0.207 174.121 174.600 -0.453 0.000 1.317 235 S CA -0.495 57.457 58.200 -0.413 0.000 1.012 235 S CB 0.742 63.458 63.200 -0.807 0.000 0.926 235 S HN 0.174 nan 8.310 nan 0.000 0.539 236 H N 0.979 120.031 119.070 -0.031 0.000 2.466 236 H HA 0.509 5.067 4.556 0.004 0.000 0.338 236 H C -0.392 174.970 175.328 0.057 0.000 1.091 236 H CA -0.635 55.429 56.048 0.028 0.000 1.207 236 H CB 1.594 31.398 29.762 0.070 0.000 1.466 236 H HN 0.814 nan 8.280 nan 0.000 0.493 237 S N 1.600 117.403 115.700 0.170 0.000 2.501 237 S HA 0.501 4.974 4.470 0.005 0.000 0.301 237 S C -0.102 174.585 174.600 0.145 0.000 1.096 237 S CA -0.871 57.425 58.200 0.161 0.000 1.063 237 S CB 1.869 65.162 63.200 0.155 0.000 1.042 237 S HN 0.306 nan 8.310 nan 0.000 0.494 238 V N 3.398 123.385 119.914 0.121 0.000 2.284 238 V HA 0.376 4.499 4.120 0.005 0.000 0.274 238 V C -0.994 175.152 176.094 0.087 0.000 1.023 238 V CA -0.553 61.794 62.300 0.078 0.000 0.808 238 V CB 0.028 31.872 31.823 0.035 0.000 1.035 238 V HN 0.893 nan 8.190 nan 0.000 0.445 239 F N 3.465 123.413 119.950 -0.004 0.000 2.421 239 F HA 0.523 5.053 4.527 0.004 0.000 0.358 239 F C 0.778 176.568 175.800 -0.016 0.000 1.115 239 F CA 0.414 58.413 58.000 -0.003 0.000 1.160 239 F CB 1.012 40.010 39.000 -0.003 0.000 1.123 239 F HN 0.419 nan 8.300 nan 0.000 0.508 240 S N 4.538 120.185 115.700 -0.089 0.000 2.509 240 S HA 0.666 5.139 4.470 0.005 0.000 0.297 240 S C -1.070 173.530 174.600 -0.000 0.000 1.118 240 S CA -0.713 57.476 58.200 -0.018 0.000 1.074 240 S CB 1.858 65.017 63.200 -0.068 0.000 1.038 240 S HN 0.545 nan 8.310 nan 0.000 0.498 241 V N 3.671 123.628 119.914 0.071 0.000 2.525 241 V HA 0.671 4.795 4.120 0.005 0.000 0.299 241 V C -0.953 175.146 176.094 0.007 0.000 1.034 241 V CA -0.138 62.202 62.300 0.066 0.000 0.863 241 V CB 1.800 33.710 31.823 0.144 0.000 0.999 241 V HN 0.861 nan 8.190 nan 0.000 0.423 242 T N 8.443 122.988 114.554 -0.015 0.000 2.779 242 T HA 0.627 4.981 4.350 0.005 0.000 0.280 242 T C -0.341 174.309 174.700 -0.083 0.000 0.987 242 T CA -0.089 61.966 62.100 -0.076 0.000 0.966 242 T CB 0.983 69.796 68.868 -0.093 0.000 0.933 242 T HN 0.591 nan 8.240 nan 0.000 0.442 243 I N 3.788 124.276 120.570 -0.137 0.000 2.355 243 I HA 0.307 4.480 4.170 0.005 0.000 0.288 243 I C 0.154 176.174 176.117 -0.162 0.000 0.999 243 I CA -0.897 60.357 61.300 -0.076 0.000 1.163 243 I CB 0.912 38.875 38.000 -0.062 0.000 1.316 243 I HN 0.509 nan 8.210 nan 0.000 0.454 244 H N 7.533 126.627 119.070 0.040 0.000 2.552 244 H HA 0.528 5.087 4.556 0.006 0.000 0.311 244 H C -0.658 174.712 175.328 0.069 0.000 1.071 244 H CA -0.368 55.699 56.048 0.031 0.000 1.307 244 H CB 1.655 31.428 29.762 0.019 0.000 1.416 244 H HN 0.431 nan 8.280 nan 0.000 0.464 245 M N 2.381 122.057 119.600 0.127 0.000 2.393 245 M HA 0.281 4.764 4.480 0.005 0.000 0.316 245 M C 0.287 176.635 176.300 0.080 0.000 1.087 245 M CA -0.324 55.041 55.300 0.109 0.000 0.937 245 M CB 2.492 35.113 32.600 0.035 0.000 1.668 245 M HN 0.365 nan 8.290 nan 0.000 0.438 246 K N 1.770 122.222 120.400 0.087 0.000 3.209 246 K HA 0.188 4.511 4.320 0.005 0.000 0.202 246 K C -0.887 175.747 176.600 0.057 0.000 1.109 246 K CA -0.097 56.224 56.287 0.057 0.000 0.968 246 K CB 0.784 33.315 32.500 0.051 0.000 0.732 246 K HN 0.695 nan 8.250 nan 0.000 0.450 247 E N 1.315 121.548 120.200 0.056 0.000 2.868 247 E HA -0.096 4.257 4.350 0.005 0.000 0.246 247 E C 0.250 176.875 176.600 0.041 0.000 0.962 247 E CA 0.840 57.273 56.400 0.054 0.000 0.955 247 E CB 0.362 30.078 29.700 0.026 0.000 0.903 247 E HN 0.293 nan 8.360 nan 0.000 0.524 248 T N 0.360 114.944 114.554 0.050 0.000 3.287 248 T HA 0.039 4.392 4.350 0.005 0.000 0.253 248 T C 1.197 175.916 174.700 0.032 0.000 0.975 248 T CA -0.144 61.978 62.100 0.038 0.000 0.912 248 T CB -0.182 68.710 68.868 0.040 0.000 1.071 248 T HN 0.384 nan 8.240 nan 0.000 0.578 249 T N 3.326 117.897 114.554 0.028 0.000 1.696 249 T HA -0.301 4.053 4.350 0.005 0.000 0.108 249 T C 1.166 175.879 174.700 0.021 0.000 1.968 249 T CA 2.351 64.464 62.100 0.021 0.000 0.888 249 T CB -0.561 68.315 68.868 0.013 0.000 0.829 249 T HN 0.710 nan 8.240 nan 0.000 0.382 250 I N -1.408 119.171 120.570 0.016 0.000 4.263 250 I HA 0.441 4.614 4.170 0.005 0.000 0.335 250 I C 0.104 176.229 176.117 0.012 0.000 1.389 250 I CA -0.219 61.090 61.300 0.015 0.000 1.156 250 I CB 0.778 38.785 38.000 0.013 0.000 1.510 250 I HN 0.091 nan 8.210 nan 0.000 0.566 251 D N 1.336 121.743 120.400 0.012 0.000 2.473 251 D HA 0.342 4.985 4.640 0.005 0.000 0.230 251 D C 1.869 178.175 176.300 0.011 0.000 1.097 251 D CA 1.288 55.295 54.000 0.010 0.000 0.861 251 D CB 1.130 41.935 40.800 0.009 0.000 1.114 251 D HN 0.397 nan 8.370 nan 0.000 0.500 252 G N 1.663 110.471 108.800 0.013 0.000 2.179 252 G HA2 -0.253 3.710 3.960 0.005 0.000 0.220 252 G HA3 -0.253 3.710 3.960 0.005 0.000 0.220 252 G C 0.227 175.135 174.900 0.013 0.000 0.990 252 G CA 0.046 45.154 45.100 0.013 0.000 0.646 252 G HN 0.316 nan 8.290 nan 0.000 0.517 253 E N 1.320 121.527 120.200 0.012 0.000 2.415 253 E HA 0.444 4.797 4.350 0.005 0.000 0.262 253 E C 0.305 176.913 176.600 0.014 0.000 1.038 253 E CA 0.626 57.032 56.400 0.011 0.000 0.921 253 E CB 0.147 29.853 29.700 0.009 0.000 0.950 253 E HN 0.609 nan 8.360 nan 0.000 0.438 254 E N 3.596 123.803 120.200 0.012 0.000 2.454 254 E HA 0.257 4.610 4.350 0.005 0.000 0.315 254 E C -1.295 175.311 176.600 0.010 0.000 0.907 254 E CA -0.330 56.079 56.400 0.015 0.000 0.797 254 E CB 0.387 30.098 29.700 0.020 0.000 1.396 254 E HN 0.244 nan 8.360 nan 0.000 0.389 255 L N 2.610 123.836 121.223 0.005 0.000 2.305 255 L HA 0.417 4.760 4.340 0.005 0.000 0.284 255 L C 0.054 176.923 176.870 -0.002 0.000 1.013 255 L CA -1.601 53.239 54.840 -0.001 0.000 0.819 255 L CB 1.849 43.902 42.059 -0.010 0.000 1.227 255 L HN 0.472 nan 8.230 nan 0.000 0.417 256 V N 3.772 123.688 119.914 0.003 0.000 2.220 256 V HA -0.028 4.095 4.120 0.005 0.000 0.236 256 V C 0.675 176.767 176.094 -0.004 0.000 1.314 256 V CA -0.060 62.247 62.300 0.013 0.000 1.349 256 V CB -1.435 30.400 31.823 0.020 0.000 1.428 256 V HN 0.722 nan 8.190 nan 0.000 0.495 257 K N 4.276 124.663 120.400 -0.022 0.000 2.138 257 K HA 0.760 5.084 4.320 0.005 0.000 0.263 257 K C -1.045 175.508 176.600 -0.078 0.000 0.965 257 K CA -0.788 55.456 56.287 -0.071 0.000 0.868 257 K CB 2.381 34.806 32.500 -0.125 0.000 1.083 257 K HN 0.375 nan 8.250 nan 0.000 0.443 258 I N 1.620 122.120 120.570 -0.118 0.000 2.436 258 I HA 0.344 4.517 4.170 0.005 0.000 0.289 258 I C -0.167 175.847 176.117 -0.172 0.000 1.010 258 I CA -0.908 60.290 61.300 -0.171 0.000 1.098 258 I CB 2.225 40.121 38.000 -0.174 0.000 1.266 258 I HN 0.881 nan 8.210 nan 0.000 0.434 259 G N 5.008 113.704 108.800 -0.175 0.000 2.461 259 G HA2 0.561 4.524 3.960 0.005 0.000 0.323 259 G HA3 0.561 4.524 3.960 0.005 0.000 0.323 259 G C -1.319 173.516 174.900 -0.109 0.000 1.229 259 G CA -0.517 44.507 45.100 -0.126 0.000 0.941 259 G HN 0.510 nan 8.290 nan 0.000 0.477 260 K N 1.426 121.787 120.400 -0.065 0.000 2.316 260 K HA 0.628 4.952 4.320 0.005 0.000 0.251 260 K C -1.700 174.889 176.600 -0.018 0.000 0.934 260 K CA -0.875 55.383 56.287 -0.048 0.000 0.802 260 K CB 2.146 34.617 32.500 -0.048 0.000 1.171 260 K HN 0.326 nan 8.250 nan 0.000 0.426 261 L N 3.729 124.948 121.223 -0.007 0.000 2.372 261 L HA 0.419 4.762 4.340 0.005 0.000 0.274 261 L C -1.569 175.311 176.870 0.017 0.000 0.988 261 L CA -0.163 54.681 54.840 0.007 0.000 0.833 261 L CB 1.387 43.459 42.059 0.021 0.000 1.236 261 L HN 0.597 nan 8.230 nan 0.000 0.410 262 N N 5.966 124.655 118.700 -0.018 0.000 2.422 262 N HA 0.539 5.282 4.740 0.005 0.000 0.266 262 N C -1.382 174.092 175.510 -0.060 0.000 1.007 262 N CA -0.684 52.344 53.050 -0.037 0.000 0.941 262 N CB 1.170 39.598 38.487 -0.099 0.000 1.115 262 N HN 0.323 nan 8.380 nan 0.000 0.492 263 L N 3.260 124.489 121.223 0.011 0.000 2.280 263 L HA 0.472 4.815 4.340 0.005 0.000 0.287 263 L C -0.536 176.330 176.870 -0.007 0.000 1.023 263 L CA -0.779 54.057 54.840 -0.007 0.000 0.819 263 L CB 1.081 43.157 42.059 0.028 0.000 1.212 263 L HN 0.311 nan 8.230 nan 0.000 0.420 264 V N 2.643 122.506 119.914 -0.086 0.000 2.407 264 V HA 0.340 4.463 4.120 0.005 0.000 0.291 264 V C -0.335 175.805 176.094 0.077 0.000 1.018 264 V CA -0.708 61.559 62.300 -0.055 0.000 0.842 264 V CB 2.092 33.725 31.823 -0.318 0.000 0.996 264 V HN 0.595 nan 8.190 nan 0.000 0.426 265 D N 5.245 125.713 120.400 0.113 0.000 2.443 265 D HA 0.409 5.052 4.640 0.005 0.000 0.221 265 D C -0.207 176.185 176.300 0.154 0.000 1.097 265 D CA -0.139 53.931 54.000 0.115 0.000 0.865 265 D CB 0.956 41.799 40.800 0.073 0.000 1.034 265 D HN 0.384 nan 8.370 nan 0.000 0.511 266 L N 1.945 123.289 121.223 0.202 0.000 2.436 266 L HA 0.442 4.785 4.340 0.005 0.000 0.265 266 L C 1.191 178.089 176.870 0.046 0.000 1.168 266 L CA -0.956 54.051 54.840 0.278 0.000 0.815 266 L CB 0.822 43.078 42.059 0.329 0.000 1.109 266 L HN 0.359 nan 8.230 nan 0.000 0.462 267 A N 1.458 124.212 122.820 -0.110 0.000 2.555 267 A HA 0.331 4.654 4.320 0.005 0.000 0.233 267 A C 0.720 178.185 177.584 -0.199 0.000 1.060 267 A CA 0.217 52.073 52.037 -0.301 0.000 0.759 267 A CB -0.206 18.457 19.000 -0.562 0.000 0.995 267 A HN 0.834 nan 8.150 nan 0.000 0.506 268 G N 0.358 109.038 108.800 -0.200 0.000 2.432 268 G HA2 0.340 4.303 3.960 0.005 0.000 0.239 268 G HA3 0.340 4.303 3.960 0.005 0.000 0.239 268 G C 1.035 175.785 174.900 -0.250 0.000 1.291 268 G CA 0.344 45.313 45.100 -0.217 0.000 0.863 268 G HN 1.482 nan 8.290 nan 0.000 0.560 269 S N 0.696 116.175 115.700 -0.367 0.000 2.528 269 S HA -0.001 4.472 4.470 0.005 0.000 0.219 269 S C 0.981 175.462 174.600 -0.199 0.000 0.985 269 S CA 0.288 58.257 58.200 -0.386 0.000 0.914 269 S CB -0.142 62.592 63.200 -0.776 0.000 0.776 269 S HN 0.796 nan 8.310 nan 0.000 0.526 270 E N 2.565 122.671 120.200 -0.158 0.000 2.442 270 E HA 0.042 4.395 4.350 0.005 0.000 0.262 270 E C -0.403 176.161 176.600 -0.061 0.000 1.004 270 E CA -0.213 56.132 56.400 -0.092 0.000 0.928 270 E CB 0.242 29.896 29.700 -0.077 0.000 0.937 270 E HN 0.184 nan 8.360 nan 0.000 0.446 289 N N 0.778 119.465 118.700 -0.022 0.000 2.817 289 N HA 0.191 4.935 4.740 0.005 0.000 0.234 289 N C 0.848 176.379 175.510 0.035 0.000 1.066 289 N CA -0.074 52.973 53.050 -0.004 0.000 0.926 289 N CB 0.683 39.172 38.487 0.003 0.000 1.176 289 N HN 0.122 nan 8.380 nan 0.000 0.506 290 Q N 1.034 120.849 119.800 0.026 0.000 2.096 290 Q HA -0.099 4.245 4.340 0.005 0.000 0.204 290 Q C 1.282 177.303 176.000 0.035 0.000 0.982 290 Q CA 1.833 57.652 55.803 0.027 0.000 0.850 290 Q CB -0.086 28.662 28.738 0.017 0.000 0.901 290 Q HN 0.506 nan 8.270 nan 0.000 0.422 291 S N -0.256 115.474 115.700 0.050 0.000 2.368 291 S HA -0.103 4.370 4.470 0.005 0.000 0.225 291 S C 1.599 176.193 174.600 -0.010 0.000 1.030 291 S CA 1.091 59.284 58.200 -0.013 0.000 0.999 291 S CB -0.373 62.762 63.200 -0.108 0.000 0.844 291 S HN 0.407 nan 8.310 nan 0.000 0.459 292 L N 1.632 122.926 121.223 0.119 0.000 2.056 292 L HA 0.087 4.430 4.340 0.005 0.000 0.207 292 L C 1.920 178.853 176.870 0.104 0.000 1.078 292 L CA 1.425 56.356 54.840 0.151 0.000 0.749 292 L CB -0.567 41.607 42.059 0.192 0.000 0.901 292 L HN 0.275 nan 8.230 nan 0.000 0.433 293 L N -1.326 119.941 121.223 0.074 0.000 2.046 293 L HA -0.230 4.113 4.340 0.005 0.000 0.208 293 L C 2.265 179.162 176.870 0.045 0.000 1.077 293 L CA 1.850 56.726 54.840 0.059 0.000 0.747 293 L CB -0.972 41.111 42.059 0.039 0.000 0.896 293 L HN 0.260 nan 8.230 nan 0.000 0.432 294 T N -0.166 114.403 114.554 0.026 0.000 2.857 294 T HA -0.123 4.230 4.350 0.005 0.000 0.266 294 T C 1.812 176.505 174.700 -0.011 0.000 1.048 294 T CA 0.809 62.909 62.100 -0.000 0.000 1.139 294 T CB -0.173 68.693 68.868 -0.004 0.000 0.874 294 T HN 0.108 nan 8.240 nan 0.000 0.455 295 L N 1.812 123.042 121.223 0.012 0.000 2.013 295 L HA -0.012 4.331 4.340 0.005 0.000 0.212 295 L C 2.514 179.390 176.870 0.011 0.000 1.073 295 L CA 2.148 56.993 54.840 0.009 0.000 0.753 295 L CB -1.166 40.916 42.059 0.038 0.000 0.890 295 L HN 0.287 nan 8.230 nan 0.000 0.432 296 G N -1.007 107.848 108.800 0.091 0.000 2.418 296 G HA2 -0.262 3.702 3.960 0.005 0.000 0.217 296 G HA3 -0.262 3.702 3.960 0.005 0.000 0.217 296 G C 1.730 176.604 174.900 -0.044 0.000 1.158 296 G CA 0.847 46.000 45.100 0.087 0.000 0.771 296 G HN 0.433 nan 8.290 nan 0.000 0.545 297 R N -0.311 120.167 120.500 -0.037 0.000 2.115 297 R HA 0.054 4.398 4.340 0.005 0.000 0.230 297 R C 2.620 178.840 176.300 -0.133 0.000 1.111 297 R CA 0.800 56.857 56.100 -0.071 0.000 0.976 297 R CB -0.428 29.842 30.300 -0.050 0.000 0.870 297 R HN 0.282 nan 8.270 nan 0.000 0.445 298 V N 1.438 121.256 119.914 -0.160 0.000 2.295 298 V HA -0.236 3.887 4.120 0.005 0.000 0.246 298 V C 2.227 178.192 176.094 -0.216 0.000 1.049 298 V CA 1.712 63.862 62.300 -0.249 0.000 1.024 298 V CB -0.337 31.335 31.823 -0.251 0.000 0.648 298 V HN 0.275 nan 8.190 nan 0.000 0.447 299 I N -0.141 120.313 120.570 -0.193 0.000 2.226 299 I HA -0.240 3.934 4.170 0.005 0.000 0.245 299 I C 2.512 178.507 176.117 -0.204 0.000 1.100 299 I CA 1.858 63.023 61.300 -0.226 0.000 1.374 299 I CB -0.606 37.189 38.000 -0.343 0.000 1.057 299 I HN 0.334 nan 8.210 nan 0.000 0.413 300 T N 0.740 115.185 114.554 -0.182 0.000 2.777 300 T HA -0.123 4.230 4.350 0.005 0.000 0.266 300 T C 2.084 176.712 174.700 -0.120 0.000 1.040 300 T CA 1.374 63.389 62.100 -0.141 0.000 1.141 300 T CB -0.308 68.496 68.868 -0.106 0.000 0.868 300 T HN 0.466 nan 8.240 nan 0.000 0.444 301 A N 1.370 124.110 122.820 -0.133 0.000 1.883 301 A HA -0.046 4.277 4.320 0.005 0.000 0.217 301 A C 2.309 179.820 177.584 -0.120 0.000 1.186 301 A CA 1.390 53.349 52.037 -0.129 0.000 0.624 301 A CB -0.977 17.914 19.000 -0.181 0.000 0.822 301 A HN 0.468 nan 8.150 nan 0.000 0.444 302 L N -0.103 121.037 121.223 -0.138 0.000 2.046 302 L HA -0.180 4.164 4.340 0.005 0.000 0.208 302 L C 2.675 179.494 176.870 -0.085 0.000 1.077 302 L CA 1.618 56.396 54.840 -0.103 0.000 0.747 302 L CB -0.569 41.432 42.059 -0.097 0.000 0.896 302 L HN 0.486 nan 8.230 nan 0.000 0.432 303 V N -3.331 116.523 119.914 -0.100 0.000 2.719 303 V HA -0.109 4.014 4.120 0.005 0.000 0.252 303 V C 1.628 177.680 176.094 -0.070 0.000 1.065 303 V CA 1.241 63.487 62.300 -0.090 0.000 1.086 303 V CB -0.474 31.282 31.823 -0.112 0.000 0.700 303 V HN 0.431 nan 8.190 nan 0.000 0.467 304 E N 1.193 121.353 120.200 -0.067 0.000 2.465 304 E HA 0.127 4.480 4.350 0.005 0.000 0.191 304 E C 0.118 176.693 176.600 -0.041 0.000 1.053 304 E CA 0.002 56.373 56.400 -0.050 0.000 0.869 304 E CB 0.031 29.703 29.700 -0.047 0.000 0.977 304 E HN 0.656 nan 8.360 nan 0.000 0.483 305 R N -0.146 120.326 120.500 -0.046 0.000 3.301 305 R HA -0.156 4.187 4.340 0.005 0.000 0.249 305 R C -0.957 175.327 176.300 -0.027 0.000 0.964 305 R CA 0.698 56.777 56.100 -0.035 0.000 0.653 305 R CB -3.550 26.735 30.300 -0.026 0.000 1.043 305 R HN -0.067 nan 8.270 nan 0.000 0.454 306 T N 2.812 117.345 114.554 -0.035 0.000 2.916 306 T HA 0.208 4.562 4.350 0.005 0.000 0.303 306 T C -0.423 174.272 174.700 -0.008 0.000 1.025 306 T CA -0.648 61.440 62.100 -0.020 0.000 1.142 306 T CB 1.275 70.127 68.868 -0.026 0.000 0.947 306 T HN 0.209 nan 8.240 nan 0.000 0.544 307 P HA -0.148 nan 4.420 nan 0.000 0.217 307 P C 0.369 177.713 177.300 0.073 0.000 1.150 307 P CA 1.120 64.244 63.100 0.040 0.000 0.832 307 P CB 0.069 31.797 31.700 0.047 0.000 0.787 308 H N 0.593 119.647 119.070 -0.027 0.000 2.594 308 H HA 0.324 4.875 4.556 -0.008 0.000 0.304 308 H C -0.972 174.305 175.328 -0.085 0.000 1.068 308 H CA -0.574 55.453 56.048 -0.034 0.000 1.308 308 H CB 0.815 30.562 29.762 -0.026 0.000 1.409 308 H HN -0.233 nan 8.280 nan 0.000 0.460 309 V N 8.769 128.360 119.914 -0.538 0.000 2.347 309 V HA 0.168 4.292 4.120 0.005 0.000 0.280 309 V C -1.738 173.853 176.094 -0.838 0.000 1.021 309 V CA -1.523 60.388 62.300 -0.649 0.000 0.847 309 V CB 1.412 32.799 31.823 -0.728 0.000 0.990 309 V HN 0.775 nan 8.190 nan 0.000 0.444 310 P HA 0.067 nan 4.420 nan 0.000 0.237 310 P C 0.517 177.684 177.300 -0.223 0.000 1.723 310 P CA -0.094 62.781 63.100 -0.375 0.000 0.882 310 P CB -0.161 31.439 31.700 -0.167 0.000 1.810 311 Y N 1.204 121.431 120.300 -0.122 0.000 2.102 311 Y HA -0.225 4.340 4.550 0.024 0.000 0.280 311 Y C 2.430 178.311 175.900 -0.032 0.000 1.178 311 Y CA 1.632 59.696 58.100 -0.061 0.000 1.146 311 Y CB -1.059 37.371 38.460 -0.050 0.000 0.968 311 Y HN 0.107 nan 8.280 nan 0.000 0.504 312 R N 0.383 120.970 120.500 0.145 0.000 2.316 312 R HA -0.069 4.274 4.340 0.005 0.000 0.202 312 R C 1.345 177.681 176.300 0.061 0.000 1.029 312 R CA 0.735 56.893 56.100 0.097 0.000 1.018 312 R CB -0.276 30.083 30.300 0.099 0.000 0.888 312 R HN 0.548 nan 8.270 nan 0.000 0.471 313 E N 0.809 121.037 120.200 0.046 0.000 2.511 313 E HA -0.037 4.316 4.350 0.005 0.000 0.196 313 E C 0.194 176.806 176.600 0.021 0.000 1.066 313 E CA 0.376 56.795 56.400 0.030 0.000 0.871 313 E CB 0.279 29.992 29.700 0.023 0.000 0.863 313 E HN 0.197 nan 8.360 nan 0.000 0.520 314 S N -1.118 114.596 115.700 0.024 0.000 2.596 314 S HA 0.284 4.757 4.470 0.005 0.000 0.270 314 S C 0.449 175.057 174.600 0.013 0.000 1.155 314 S CA -1.028 57.180 58.200 0.014 0.000 0.827 314 S CB 1.827 65.029 63.200 0.004 0.000 1.130 314 S HN -0.237 nan 8.310 nan 0.000 0.467 315 K N 0.351 120.752 120.400 0.002 0.000 2.057 315 K HA -0.025 4.298 4.320 0.005 0.000 0.207 315 K C 1.848 178.449 176.600 0.002 0.000 1.049 315 K CA 1.172 57.457 56.287 -0.003 0.000 0.931 315 K CB -0.957 31.541 32.500 -0.004 0.000 0.714 315 K HN 0.558 nan 8.250 nan 0.000 0.440 316 L N 1.769 122.980 121.223 -0.020 0.000 2.017 316 L HA -0.175 4.169 4.340 0.005 0.000 0.208 316 L C 2.278 179.168 176.870 0.033 0.000 1.073 316 L CA 2.325 57.145 54.840 -0.034 0.000 0.745 316 L CB -0.969 40.984 42.059 -0.177 0.000 0.894 316 L HN 0.389 nan 8.230 nan 0.000 0.432 317 T N -3.993 110.592 114.554 0.051 0.000 3.043 317 T HA -0.055 4.298 4.350 0.005 0.000 0.263 317 T C 2.004 176.788 174.700 0.141 0.000 1.094 317 T CA 0.632 62.809 62.100 0.128 0.000 1.127 317 T CB -0.312 68.634 68.868 0.130 0.000 0.905 317 T HN 0.312 nan 8.240 nan 0.000 0.490 318 R N 0.644 121.191 120.500 0.078 0.000 2.062 318 R HA 0.215 4.558 4.340 0.005 0.000 0.229 318 R C 2.430 178.732 176.300 0.004 0.000 1.128 318 R CA 1.409 57.530 56.100 0.034 0.000 0.960 318 R CB -0.537 29.777 30.300 0.023 0.000 0.855 318 R HN 0.374 nan 8.270 nan 0.000 0.432 319 I N 0.785 121.364 120.570 0.015 0.000 2.208 319 I HA -0.255 3.919 4.170 0.005 0.000 0.245 319 I C 1.497 177.622 176.117 0.013 0.000 1.097 319 I CA 1.339 62.645 61.300 0.009 0.000 1.363 319 I CB -0.014 37.994 38.000 0.014 0.000 1.051 319 I HN 0.129 nan 8.210 nan 0.000 0.413 320 L N 0.235 121.487 121.223 0.048 0.000 2.872 320 L HA 0.127 4.471 4.340 0.005 0.000 0.245 320 L C 1.976 178.889 176.870 0.071 0.000 1.211 320 L CA -0.049 54.840 54.840 0.081 0.000 1.013 320 L CB -0.186 41.981 42.059 0.180 0.000 1.326 320 L HN 0.268 nan 8.230 nan 0.000 0.525 321 Q N 1.110 120.888 119.800 -0.038 0.000 2.077 321 Q HA -0.307 4.036 4.340 0.005 0.000 0.206 321 Q C 1.582 177.457 176.000 -0.208 0.000 0.989 321 Q CA 2.508 58.153 55.803 -0.263 0.000 0.853 321 Q CB 0.087 28.525 28.738 -0.500 0.000 0.907 321 Q HN 0.443 nan 8.270 nan 0.000 0.418 322 D N -0.804 119.524 120.400 -0.120 0.000 2.263 322 D HA -0.065 4.578 4.640 0.005 0.000 0.208 322 D C 1.359 177.668 176.300 0.014 0.000 0.971 322 D CA 1.067 55.031 54.000 -0.061 0.000 0.867 322 D CB -0.025 40.749 40.800 -0.043 0.000 0.929 322 D HN 0.184 nan 8.370 nan 0.000 0.492 323 S N -0.945 114.795 115.700 0.066 0.000 2.561 323 S HA 0.122 4.595 4.470 0.005 0.000 0.225 323 S C 0.641 175.357 174.600 0.193 0.000 0.977 323 S CA 0.128 58.415 58.200 0.145 0.000 0.926 323 S CB 0.234 63.555 63.200 0.201 0.000 0.769 323 S HN 0.247 nan 8.310 nan 0.000 0.533 324 L N 1.115 122.436 121.223 0.164 0.000 2.457 324 L HA 0.466 4.810 4.340 0.005 0.000 0.252 324 L C 0.866 177.844 176.870 0.180 0.000 1.132 324 L CA -0.500 54.446 54.840 0.177 0.000 0.938 324 L CB 0.834 43.035 42.059 0.238 0.000 1.246 324 L HN 0.243 nan 8.230 nan 0.000 0.476 325 G N 0.982 109.844 108.800 0.104 0.000 2.136 325 G HA2 -0.213 3.750 3.960 0.005 0.000 0.242 325 G HA3 -0.213 3.750 3.960 0.005 0.000 0.242 325 G C 0.402 175.340 174.900 0.062 0.000 0.989 325 G CA 0.085 45.235 45.100 0.084 0.000 0.682 325 G HN 0.756 nan 8.290 nan 0.000 0.522 326 G N -1.012 107.812 108.800 0.040 0.000 2.849 326 G HA2 0.590 4.554 3.960 0.005 0.000 0.174 326 G HA3 0.590 4.554 3.960 0.005 0.000 0.174 326 G C 0.510 175.415 174.900 0.008 0.000 1.370 326 G CA -0.497 44.606 45.100 0.005 0.000 1.040 326 G HN 0.328 nan 8.290 nan 0.000 0.582 327 R N -0.278 120.224 120.500 0.003 0.000 2.694 327 R HA 0.297 4.640 4.340 0.005 0.000 0.334 327 R C -0.420 175.889 176.300 0.016 0.000 1.143 327 R CA -0.017 56.087 56.100 0.006 0.000 1.073 327 R CB 0.580 30.886 30.300 0.008 0.000 1.366 327 R HN 0.254 nan 8.270 nan 0.000 0.577 328 T N 0.510 115.077 114.554 0.022 0.000 2.888 328 T HA 0.264 4.618 4.350 0.005 0.000 0.284 328 T C -0.375 174.343 174.700 0.030 0.000 1.017 328 T CA -0.624 61.495 62.100 0.032 0.000 1.022 328 T CB 2.014 70.903 68.868 0.035 0.000 1.013 328 T HN 0.165 nan 8.240 nan 0.000 0.465 329 R N 2.061 122.577 120.500 0.027 0.000 2.248 329 R HA 0.360 4.704 4.340 0.005 0.000 0.328 329 R C -0.782 175.549 176.300 0.051 0.000 1.067 329 R CA -0.013 56.101 56.100 0.023 0.000 0.924 329 R CB 0.103 30.407 30.300 0.006 0.000 1.013 329 R HN 0.551 nan 8.270 nan 0.000 0.454 330 T N 2.647 117.246 114.554 0.075 0.000 2.823 330 T HA 0.380 4.733 4.350 0.005 0.000 0.279 330 T C -0.878 173.902 174.700 0.133 0.000 0.998 330 T CA -0.499 61.680 62.100 0.131 0.000 0.994 330 T CB 1.771 70.763 68.868 0.207 0.000 0.960 330 T HN 0.510 nan 8.240 nan 0.000 0.448 331 S N 2.112 117.910 115.700 0.163 0.000 2.542 331 S HA 0.679 5.152 4.470 0.005 0.000 0.293 331 S C -0.683 174.059 174.600 0.237 0.000 1.089 331 S CA -0.740 57.554 58.200 0.158 0.000 0.961 331 S CB 1.106 64.375 63.200 0.115 0.000 1.062 331 S HN 0.551 nan 8.310 nan 0.000 0.483 332 I N 2.412 123.100 120.570 0.196 0.000 2.406 332 I HA 0.451 4.624 4.170 0.005 0.000 0.290 332 I C -0.990 175.222 176.117 0.158 0.000 0.999 332 I CA -0.560 60.869 61.300 0.216 0.000 1.124 332 I CB 1.485 39.568 38.000 0.138 0.000 1.289 332 I HN 0.462 nan 8.210 nan 0.000 0.441 333 I N 5.913 126.584 120.570 0.168 0.000 2.330 333 I HA 0.403 4.576 4.170 0.005 0.000 0.286 333 I C 0.335 176.521 176.117 0.115 0.000 1.025 333 I CA -0.366 61.003 61.300 0.115 0.000 1.197 333 I CB 1.384 39.438 38.000 0.090 0.000 1.358 333 I HN 0.586 nan 8.210 nan 0.000 0.467 334 A N 4.863 127.718 122.820 0.058 0.000 2.276 334 A HA 0.588 4.911 4.320 0.005 0.000 0.300 334 A C 0.366 177.954 177.584 0.008 0.000 1.235 334 A CA -0.374 51.702 52.037 0.065 0.000 0.867 334 A CB 0.237 19.235 19.000 -0.004 0.000 1.137 334 A HN 0.693 nan 8.150 nan 0.000 0.527 335 T N 0.798 115.365 114.554 0.023 0.000 2.829 335 T HA 0.704 5.057 4.350 0.005 0.000 0.282 335 T C -0.100 174.578 174.700 -0.037 0.000 0.990 335 T CA -0.415 61.678 62.100 -0.011 0.000 1.028 335 T CB 0.475 69.340 68.868 -0.004 0.000 0.951 335 T HN 0.950 nan 8.240 nan 0.000 0.460 336 I N -0.908 119.632 120.570 -0.049 0.000 3.174 336 I HA 0.837 5.011 4.170 0.005 0.000 0.313 336 I C -0.454 175.618 176.117 -0.075 0.000 1.155 336 I CA -1.251 60.014 61.300 -0.059 0.000 0.977 336 I CB 2.186 40.151 38.000 -0.059 0.000 1.248 336 I HN 0.666 nan 8.210 nan 0.000 0.453 337 S N 1.470 117.125 115.700 -0.075 0.000 2.537 337 S HA 0.636 5.109 4.470 0.005 0.000 0.301 337 S C -2.017 172.508 174.600 -0.125 0.000 1.092 337 S CA -1.632 56.508 58.200 -0.099 0.000 1.048 337 S CB 1.629 64.794 63.200 -0.058 0.000 1.053 337 S HN 0.668 nan 8.310 nan 0.000 0.501 338 P HA 0.220 nan 4.420 nan 0.000 0.240 338 P C 0.133 177.359 177.300 -0.123 0.000 1.190 338 P CA 0.129 63.036 63.100 -0.322 0.000 0.781 338 P CB -0.041 31.165 31.700 -0.824 0.000 0.931 339 A N 0.829 123.659 122.820 0.018 0.000 2.340 339 A HA 0.370 4.694 4.320 0.005 0.000 0.268 339 A C 1.600 179.264 177.584 0.134 0.000 1.100 339 A CA 0.111 52.291 52.037 0.238 0.000 0.803 339 A CB 0.404 19.559 19.000 0.260 0.000 1.043 339 A HN 0.158 nan 8.150 nan 0.000 0.488 340 S N 2.377 118.162 115.700 0.142 0.000 2.428 340 S HA -0.111 4.363 4.470 0.005 0.000 0.230 340 S C 1.713 176.352 174.600 0.066 0.000 1.014 340 S CA 0.873 59.129 58.200 0.094 0.000 0.957 340 S CB -0.354 62.901 63.200 0.093 0.000 0.784 340 S HN 0.717 nan 8.310 nan 0.000 0.499 341 L N 2.093 123.354 121.223 0.063 0.000 2.129 341 L HA -0.061 4.283 4.340 0.005 0.000 0.212 341 L C 0.712 177.602 176.870 0.034 0.000 1.087 341 L CA 1.806 56.672 54.840 0.043 0.000 0.757 341 L CB -1.061 41.023 42.059 0.041 0.000 0.896 341 L HN 0.358 nan 8.230 nan 0.000 0.434 342 N N -0.045 118.677 118.700 0.036 0.000 2.270 342 N HA -0.043 4.700 4.740 0.005 0.000 0.198 342 N C 1.594 177.116 175.510 0.021 0.000 1.117 342 N CA 0.017 53.079 53.050 0.019 0.000 0.845 342 N CB 0.341 38.833 38.487 0.008 0.000 0.980 342 N HN 0.237 nan 8.380 nan 0.000 0.486 343 L N 1.911 123.153 121.223 0.033 0.000 1.997 343 L HA -0.216 4.127 4.340 0.005 0.000 0.216 343 L C 2.207 179.098 176.870 0.035 0.000 1.074 343 L CA 1.971 56.834 54.840 0.038 0.000 0.763 343 L CB -0.619 41.468 42.059 0.046 0.000 0.890 343 L HN 0.174 nan 8.230 nan 0.000 0.434 344 E N -1.094 119.125 120.200 0.031 0.000 2.085 344 E HA -0.242 4.111 4.350 0.005 0.000 0.194 344 E C 1.982 178.598 176.600 0.026 0.000 0.994 344 E CA 1.490 57.909 56.400 0.031 0.000 0.801 344 E CB -0.047 29.669 29.700 0.026 0.000 0.743 344 E HN 0.564 nan 8.360 nan 0.000 0.453 345 E N -0.283 119.924 120.200 0.012 0.000 2.158 345 E HA -0.080 4.273 4.350 0.005 0.000 0.191 345 E C 2.179 178.779 176.600 -0.001 0.000 0.982 345 E CA 1.137 57.536 56.400 -0.000 0.000 0.823 345 E CB -0.220 29.466 29.700 -0.022 0.000 0.766 345 E HN 0.279 nan 8.360 nan 0.000 0.468 346 T N 2.068 116.622 114.554 -0.001 0.000 2.720 346 T HA -0.103 4.251 4.350 0.005 0.000 0.268 346 T C 2.127 176.820 174.700 -0.012 0.000 1.037 346 T CA 0.870 62.965 62.100 -0.009 0.000 1.144 346 T CB -0.204 68.661 68.868 -0.005 0.000 0.864 346 T HN 0.088 nan 8.240 nan 0.000 0.444 347 L N 0.689 121.922 121.223 0.015 0.000 2.056 347 L HA -0.089 4.254 4.340 0.005 0.000 0.207 347 L C 2.888 179.774 176.870 0.027 0.000 1.078 347 L CA 1.030 55.883 54.840 0.023 0.000 0.749 347 L CB -0.667 41.445 42.059 0.087 0.000 0.901 347 L HN 0.271 nan 8.230 nan 0.000 0.433 348 S N -0.643 115.090 115.700 0.054 0.000 2.365 348 S HA -0.230 4.243 4.470 0.005 0.000 0.225 348 S C 2.022 176.701 174.600 0.131 0.000 1.039 348 S CA 2.234 60.488 58.200 0.091 0.000 1.033 348 S CB -0.236 63.008 63.200 0.075 0.000 0.887 348 S HN 0.432 nan 8.310 nan 0.000 0.447 349 T N 2.668 117.285 114.554 0.105 0.000 2.708 349 T HA 0.009 4.362 4.350 0.005 0.000 0.266 349 T C 1.753 176.529 174.700 0.125 0.000 1.037 349 T CA 1.510 63.720 62.100 0.184 0.000 1.146 349 T CB -0.406 68.522 68.868 0.099 0.000 0.865 349 T HN 0.320 nan 8.240 nan 0.000 0.435 350 L N 0.742 121.947 121.223 -0.029 0.000 2.017 350 L HA -0.093 4.250 4.340 0.005 0.000 0.208 350 L C 2.918 179.761 176.870 -0.045 0.000 1.073 350 L CA 1.215 55.959 54.840 -0.160 0.000 0.745 350 L CB -0.516 41.161 42.059 -0.637 0.000 0.894 350 L HN 0.218 nan 8.230 nan 0.000 0.432 351 E N -0.540 119.644 120.200 -0.026 0.000 2.077 351 E HA -0.256 4.097 4.350 0.005 0.000 0.193 351 E C 2.023 178.730 176.600 0.178 0.000 0.989 351 E CA 1.398 57.880 56.400 0.138 0.000 0.800 351 E CB -0.395 29.396 29.700 0.151 0.000 0.746 351 E HN 0.476 nan 8.360 nan 0.000 0.452 352 Y N 1.568 121.882 120.300 0.023 0.000 2.097 352 Y HA -0.251 4.295 4.550 -0.007 0.000 0.282 352 Y C 2.391 178.228 175.900 -0.105 0.000 1.152 352 Y CA 1.945 60.000 58.100 -0.075 0.000 1.136 352 Y CB -0.387 37.975 38.460 -0.164 0.000 0.975 352 Y HN 0.019 nan 8.280 nan 0.000 0.498 353 A N -0.969 121.973 122.820 0.203 0.000 1.902 353 A HA -0.253 4.070 4.320 0.005 0.000 0.217 353 A C 2.018 179.780 177.584 0.296 0.000 1.181 353 A CA 1.956 54.104 52.037 0.185 0.000 0.623 353 A CB -1.298 17.806 19.000 0.173 0.000 0.818 353 A HN 0.728 nan 8.150 nan 0.000 0.443 354 H N -0.161 119.092 119.070 0.304 0.000 2.353 354 H HA -0.072 4.486 4.556 0.003 0.000 0.300 354 H C 2.268 177.591 175.328 -0.008 0.000 1.090 354 H CA 2.035 58.149 56.048 0.110 0.000 1.327 354 H CB -0.070 29.705 29.762 0.022 0.000 1.383 354 H HN 0.443 nan 8.280 nan 0.000 0.508 355 R N -0.218 120.289 120.500 0.012 0.000 2.119 355 R HA -0.177 4.166 4.340 0.005 0.000 0.246 355 R C 2.439 178.635 176.300 -0.173 0.000 1.146 355 R CA 1.280 57.316 56.100 -0.107 0.000 0.962 355 R CB -0.472 29.726 30.300 -0.170 0.000 0.863 355 R HN 0.398 nan 8.270 nan 0.000 0.442 356 A N 1.317 124.025 122.820 -0.187 0.000 2.121 356 A HA -0.121 4.202 4.320 0.005 0.000 0.218 356 A C 1.737 179.250 177.584 -0.118 0.000 1.154 356 A CA 1.005 52.932 52.037 -0.183 0.000 0.679 356 A CB -0.194 18.681 19.000 -0.208 0.000 0.795 356 A HN 0.232 nan 8.150 nan 0.000 0.458 357 K N -0.031 120.297 120.400 -0.119 0.000 2.281 357 K HA -0.151 4.172 4.320 0.005 0.000 0.203 357 K C 0.830 177.365 176.600 -0.110 0.000 1.046 357 K CA 1.578 57.798 56.287 -0.111 0.000 0.938 357 K CB -0.271 32.111 32.500 -0.197 0.000 0.737 357 K HN 0.631 nan 8.250 nan 0.000 0.458 358 N N 0.347 118.973 118.700 -0.124 0.000 2.398 358 N HA 0.091 4.835 4.740 0.005 0.000 0.188 358 N C -0.327 175.137 175.510 -0.076 0.000 1.122 358 N CA -0.046 52.945 53.050 -0.099 0.000 0.866 358 N CB 0.250 38.676 38.487 -0.102 0.000 0.970 358 N HN 0.060 nan 8.380 nan 0.000 0.462 359 I N 1.628 122.154 120.570 -0.074 0.000 2.416 359 I HA 0.054 4.227 4.170 0.005 0.000 0.288 359 I C -0.290 175.808 176.117 -0.032 0.000 1.051 359 I CA -0.281 60.986 61.300 -0.055 0.000 1.375 359 I CB 0.785 38.750 38.000 -0.059 0.000 1.407 359 I HN -0.049 nan 8.210 nan 0.000 0.516 360 L N 7.463 128.672 121.223 -0.023 0.000 2.272 360 L HA 0.425 4.768 4.340 0.005 0.000 0.289 360 L C 0.005 176.875 176.870 -0.001 0.000 1.032 360 L CA 0.034 54.865 54.840 -0.014 0.000 0.810 360 L CB 0.737 42.786 42.059 -0.017 0.000 1.205 360 L HN 0.707 nan 8.230 nan 0.000 0.422 361 N N 2.680 121.381 118.700 0.000 0.000 2.525 361 N HA 0.586 5.329 4.740 0.005 0.000 0.288 361 N C -0.798 174.708 175.510 -0.007 0.000 1.242 361 N CA -0.804 52.250 53.050 0.007 0.000 0.905 361 N CB 2.521 41.018 38.487 0.017 0.000 1.258 361 N HN 0.451 nan 8.380 nan 0.000 0.551 362 K N 0.000 120.394 120.400 -0.010 0.000 2.780 362 K HA 0.000 4.323 4.320 0.005 0.000 0.191 362 K CA 0.000 56.273 56.287 -0.024 0.000 0.838 362 K CB 0.000 32.491 32.500 -0.015 0.000 1.064 362 K HN 0.000 nan 8.250 nan 0.000 0.543