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 2dfd_1_B DATA FIRST_RESID 6 DATA SEQUENCE NAKVAVLGAS GGIGQPLSLL LKNSPLVSRL TLYDIAHTPG VAADLSHIET DATA SEQUENCE KAAVKGYLGP EQLPDCLKGC DVVVIPAGVP RKPGMTRDDL FNTNATIVAT DATA SEQUENCE LTAACAQHCP EAMICVIANP VNSTIPITAE VFKKHGVYNP NKIFGVTTLD DATA SEQUENCE IVRANTFVAE LKGLDPARVN VPVIGGHAGK TIIPLISQCT PKVDFPQDQL DATA SEQUENCE TALTGRIQEA GTEVVKAKAG AGSATLSMAY AGARFVFSLV DAMNGKEGVV DATA SEQUENCE ECSFVKSQET ECTYFSTPLL LGKKGIEKNL GIGKVSSFEE KMISDAIPEL DATA SEQUENCE KASIKKGEDF VKTL 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 6 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.520 175.510 0.017 0.000 1.280 6 N CA 0.000 53.055 53.050 0.009 0.000 0.885 6 N CB 0.000 38.488 38.487 0.002 0.000 1.341 7 A N 0.580 123.414 122.820 0.023 0.000 2.363 7 A HA 0.496 4.816 4.320 -0.000 0.000 0.270 7 A C -0.893 176.715 177.584 0.039 0.000 1.121 7 A CA 0.172 52.227 52.037 0.031 0.000 0.800 7 A CB 0.187 19.208 19.000 0.036 0.000 1.052 7 A HN 0.382 nan 8.150 nan 0.000 0.493 8 K N 1.971 122.393 120.400 0.038 0.000 2.281 8 K HA 0.503 4.823 4.320 -0.000 0.000 0.272 8 K C -1.296 175.331 176.600 0.044 0.000 1.048 8 K CA -0.347 55.965 56.287 0.042 0.000 0.898 8 K CB 1.646 34.168 32.500 0.037 0.000 1.128 8 K HN 0.394 nan 8.250 nan 0.000 0.460 9 V N 2.261 122.206 119.914 0.052 0.000 2.448 9 V HA 0.519 4.639 4.120 -0.000 0.000 0.295 9 V C -0.273 175.855 176.094 0.057 0.000 1.025 9 V CA -0.956 61.374 62.300 0.051 0.000 0.859 9 V CB 1.577 33.430 31.823 0.051 0.000 0.988 9 V HN 0.863 nan 8.190 nan 0.000 0.431 10 A N 4.379 127.230 122.820 0.053 0.000 2.312 10 A HA 0.865 5.185 4.320 -0.000 0.000 0.326 10 A C -0.714 176.911 177.584 0.068 0.000 1.172 10 A CA -0.552 51.522 52.037 0.062 0.000 0.821 10 A CB 1.489 20.511 19.000 0.036 0.000 1.166 10 A HN 0.708 nan 8.150 nan 0.000 0.493 11 V N 3.509 123.477 119.914 0.090 0.000 2.350 11 V HA 0.306 4.426 4.120 -0.000 0.000 0.285 11 V C -0.435 175.739 176.094 0.134 0.000 1.014 11 V CA -0.186 62.166 62.300 0.087 0.000 0.831 11 V CB 0.966 32.831 31.823 0.069 0.000 1.000 11 V HN 0.715 nan 8.190 nan 0.000 0.433 12 L N 4.691 125.994 121.223 0.133 0.000 2.255 12 L HA 0.708 5.048 4.340 -0.000 0.000 0.289 12 L C 1.078 178.042 176.870 0.157 0.000 1.046 12 L CA -0.108 54.858 54.840 0.209 0.000 0.816 12 L CB 1.023 43.178 42.059 0.160 0.000 1.197 12 L HN 0.930 nan 8.230 nan 0.000 0.427 13 G N 2.211 111.099 108.800 0.147 0.000 2.141 13 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.195 13 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.195 13 G C 0.744 175.668 174.900 0.040 0.000 1.012 13 G CA 0.047 45.185 45.100 0.063 0.000 0.696 13 G HN 0.789 nan 8.290 nan 0.000 0.508 14 A N -0.202 122.646 122.820 0.045 0.000 2.121 14 A HA 0.376 4.696 4.320 -0.000 0.000 0.218 14 A C 2.296 179.892 177.584 0.021 0.000 1.154 14 A CA 2.298 54.359 52.037 0.040 0.000 0.679 14 A CB -0.163 18.872 19.000 0.059 0.000 0.795 14 A HN 0.997 nan 8.150 nan 0.000 0.458 15 S N -0.467 115.241 115.700 0.013 0.000 2.575 15 S HA 0.277 4.747 4.470 -0.000 0.000 0.215 15 S C 1.160 175.767 174.600 0.011 0.000 0.966 15 S CA 0.147 58.358 58.200 0.019 0.000 0.911 15 S CB 0.111 63.346 63.200 0.059 0.000 0.780 15 S HN 0.711 nan 8.310 nan 0.000 0.514 16 G N 0.654 109.461 108.800 0.011 0.000 2.563 16 G HA2 0.460 4.420 3.960 -0.000 0.000 0.283 16 G HA3 0.460 4.420 3.960 -0.000 0.000 0.283 16 G C 1.099 175.998 174.900 -0.001 0.000 1.309 16 G CA -0.146 44.958 45.100 0.006 0.000 1.022 16 G HN 0.251 nan 8.290 nan 0.000 0.501 17 G N -0.711 108.087 108.800 -0.002 0.000 2.440 17 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.218 17 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.218 17 G C 1.604 176.505 174.900 0.001 0.000 1.154 17 G CA 1.051 46.149 45.100 -0.003 0.000 0.767 17 G HN 0.465 nan 8.290 nan 0.000 0.552 18 I N 0.835 121.406 120.570 0.002 0.000 2.400 18 I HA 0.062 4.232 4.170 -0.000 0.000 0.248 18 I C 3.082 179.200 176.117 0.003 0.000 1.109 18 I CA 0.732 62.033 61.300 0.002 0.000 1.425 18 I CB -0.439 37.559 38.000 -0.004 0.000 1.094 18 I HN 0.215 nan 8.210 nan 0.000 0.425 19 G N 0.330 109.134 108.800 0.006 0.000 2.440 19 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.218 19 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.218 19 G C 1.578 176.485 174.900 0.012 0.000 1.154 19 G CA 0.547 45.654 45.100 0.012 0.000 0.767 19 G HN 0.382 nan 8.290 nan 0.000 0.552 20 Q N 0.264 120.068 119.800 0.006 0.000 1.990 20 Q HA -0.069 4.271 4.340 -0.000 0.000 0.200 20 Q C 0.056 176.062 176.000 0.010 0.000 0.980 20 Q CA 1.596 57.401 55.803 0.004 0.000 0.832 20 Q CB -0.688 28.046 28.738 -0.007 0.000 0.897 20 Q HN 0.432 nan 8.270 nan 0.000 0.427 21 P HA -0.143 nan 4.420 nan 0.000 0.221 21 P C 1.492 178.806 177.300 0.023 0.000 1.150 21 P CA 0.888 64.001 63.100 0.021 0.000 0.800 21 P CB -0.010 31.705 31.700 0.025 0.000 0.787 22 L N 0.582 121.811 121.223 0.009 0.000 2.017 22 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 22 L C 2.343 179.215 176.870 0.004 0.000 1.073 22 L CA 2.087 56.921 54.840 -0.009 0.000 0.745 22 L CB -1.534 40.511 42.059 -0.023 0.000 0.894 22 L HN -0.143 nan 8.230 nan 0.000 0.432 23 S N -0.420 115.290 115.700 0.017 0.000 2.382 23 S HA -0.167 4.303 4.470 -0.000 0.000 0.228 23 S C 1.797 176.423 174.600 0.043 0.000 1.027 23 S CA 1.440 59.659 58.200 0.032 0.000 0.991 23 S CB -0.611 62.609 63.200 0.033 0.000 0.823 23 S HN 0.473 nan 8.310 nan 0.000 0.469 24 L N 2.174 123.421 121.223 0.039 0.000 1.994 24 L HA -0.025 4.315 4.340 -0.000 0.000 0.208 24 L C 1.951 178.866 176.870 0.075 0.000 1.071 24 L CA 1.700 56.569 54.840 0.049 0.000 0.745 24 L CB -0.843 41.240 42.059 0.040 0.000 0.892 24 L HN 0.282 nan 8.230 nan 0.000 0.431 25 L N -1.199 120.074 121.223 0.083 0.000 2.079 25 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 25 L C 2.577 179.587 176.870 0.233 0.000 1.081 25 L CA 1.382 56.306 54.840 0.141 0.000 0.752 25 L CB -0.620 41.504 42.059 0.109 0.000 0.896 25 L HN 0.355 nan 8.230 nan 0.000 0.433 26 L N -0.313 121.008 121.223 0.164 0.000 2.072 26 L HA -0.188 4.152 4.340 -0.000 0.000 0.205 26 L C 2.679 179.649 176.870 0.166 0.000 1.079 26 L CA 0.885 55.852 54.840 0.211 0.000 0.752 26 L CB -0.424 41.694 42.059 0.097 0.000 0.906 26 L HN 0.161 nan 8.230 nan 0.000 0.436 27 K N 0.750 121.215 120.400 0.107 0.000 2.103 27 K HA -0.165 4.155 4.320 -0.000 0.000 0.207 27 K C 1.690 178.330 176.600 0.068 0.000 1.048 27 K CA 1.498 57.831 56.287 0.077 0.000 0.930 27 K CB -0.264 32.272 32.500 0.060 0.000 0.716 27 K HN 0.176 nan 8.250 nan 0.000 0.444 28 N N 0.107 118.853 118.700 0.077 0.000 2.520 28 N HA -0.074 4.666 4.740 -0.000 0.000 0.185 28 N C -0.061 175.455 175.510 0.011 0.000 1.068 28 N CA 0.465 53.545 53.050 0.049 0.000 0.911 28 N CB -0.113 38.410 38.487 0.060 0.000 0.961 28 N HN 0.143 nan 8.380 nan 0.000 0.446 29 S N 1.243 116.952 115.700 0.015 0.000 2.499 29 S HA 0.279 4.749 4.470 -0.000 0.000 0.279 29 S C -1.652 172.898 174.600 -0.084 0.000 1.219 29 S CA -1.589 56.539 58.200 -0.119 0.000 1.062 29 S CB 1.327 64.381 63.200 -0.243 0.000 0.978 29 S HN 0.003 nan 8.310 nan 0.000 0.489 30 P HA 0.030 nan 4.420 nan 0.000 0.237 30 P C 1.100 178.356 177.300 -0.072 0.000 1.178 30 P CA 0.504 63.558 63.100 -0.077 0.000 0.766 30 P CB 0.038 31.690 31.700 -0.081 0.000 0.876 31 L N -0.965 120.193 121.223 -0.108 0.000 2.376 31 L HA 0.031 4.371 4.340 -0.000 0.000 0.219 31 L C 0.810 177.685 176.870 0.009 0.000 1.133 31 L CA 0.446 55.251 54.840 -0.058 0.000 0.816 31 L CB -0.199 41.813 42.059 -0.077 0.000 0.933 31 L HN -0.213 nan 8.230 nan 0.000 0.449 32 V N -0.168 119.763 119.914 0.028 0.000 2.347 32 V HA 0.113 4.233 4.120 -0.000 0.000 0.280 32 V C 1.016 177.134 176.094 0.040 0.000 1.021 32 V CA 0.121 62.456 62.300 0.059 0.000 0.847 32 V CB 1.530 33.414 31.823 0.101 0.000 0.990 32 V HN 0.248 nan 8.190 nan 0.000 0.444 33 S N 4.099 119.821 115.700 0.037 0.000 2.470 33 S HA 0.213 4.683 4.470 -0.000 0.000 0.222 33 S C 0.791 175.415 174.600 0.040 0.000 1.024 33 S CA -0.075 58.144 58.200 0.031 0.000 0.931 33 S CB 0.329 63.544 63.200 0.025 0.000 0.791 33 S HN 0.649 nan 8.310 nan 0.000 0.513 34 R N -0.063 120.466 120.500 0.049 0.000 2.548 34 R HA 0.557 4.897 4.340 -0.000 0.000 0.280 34 R C -2.445 173.897 176.300 0.069 0.000 1.061 34 R CA -0.784 55.351 56.100 0.058 0.000 0.915 34 R CB 1.563 31.897 30.300 0.057 0.000 1.210 34 R HN 0.290 nan 8.270 nan 0.000 0.442 35 L N 3.987 125.257 121.223 0.079 0.000 2.319 35 L HA 0.500 4.840 4.340 -0.000 0.000 0.281 35 L C -0.979 175.963 176.870 0.120 0.000 1.005 35 L CA -0.012 54.880 54.840 0.088 0.000 0.828 35 L CB 1.859 43.965 42.059 0.077 0.000 1.227 35 L HN 0.731 nan 8.230 nan 0.000 0.415 36 T N 3.517 118.155 114.554 0.140 0.000 2.779 36 T HA 0.703 5.053 4.350 -0.000 0.000 0.280 36 T C -0.345 174.489 174.700 0.224 0.000 0.987 36 T CA -0.658 61.582 62.100 0.233 0.000 0.966 36 T CB 0.984 69.979 68.868 0.213 0.000 0.933 36 T HN 0.457 nan 8.240 nan 0.000 0.442 37 L N 3.573 124.969 121.223 0.287 0.000 2.322 37 L HA 0.609 4.949 4.340 -0.000 0.000 0.281 37 L C -1.066 176.002 176.870 0.330 0.000 1.014 37 L CA -1.257 53.719 54.840 0.226 0.000 0.815 37 L CB 1.489 43.623 42.059 0.125 0.000 1.247 37 L HN 0.736 nan 8.230 nan 0.000 0.421 38 Y N 2.953 123.335 120.300 0.135 0.000 2.442 38 Y HA 0.611 5.161 4.550 -0.000 0.000 0.344 38 Y C -1.094 174.853 175.900 0.078 0.000 0.976 38 Y CA -0.497 57.678 58.100 0.125 0.000 1.040 38 Y CB 1.780 40.286 38.460 0.077 0.000 1.228 38 Y HN 0.583 nan 8.280 nan 0.000 0.451 39 D N 3.804 123.685 120.400 -0.865 0.000 2.639 39 D HA 0.193 4.833 4.640 -0.000 0.000 0.271 39 D C 0.250 176.089 176.300 -0.768 0.000 1.254 39 D CA -0.339 53.271 54.000 -0.650 0.000 0.810 39 D CB 1.627 42.297 40.800 -0.218 0.000 1.351 39 D HN 0.698 nan 8.370 nan 0.000 0.427 40 I N -1.262 119.073 120.570 -0.393 0.000 3.578 40 I HA 0.508 4.678 4.170 -0.000 0.000 0.295 40 I C 0.448 176.448 176.117 -0.196 0.000 1.280 40 I CA 0.120 61.277 61.300 -0.237 0.000 1.347 40 I CB 0.196 38.136 38.000 -0.101 0.000 1.051 40 I HN 0.241 nan 8.210 nan 0.000 0.460 41 A N 0.249 122.946 122.820 -0.204 0.000 2.547 41 A HA 0.602 4.922 4.320 -0.000 0.000 0.297 41 A C 0.142 177.624 177.584 -0.170 0.000 1.056 41 A CA -0.320 51.550 52.037 -0.279 0.000 0.688 41 A CB 0.543 19.353 19.000 -0.317 0.000 1.282 41 A HN 0.369 nan 8.150 nan 0.000 0.400 42 H N 0.303 119.331 119.070 -0.071 0.000 3.642 42 H HA -0.207 4.349 4.556 -0.000 0.000 0.185 42 H C 1.557 176.846 175.328 -0.064 0.000 0.992 42 H CA 1.880 57.893 56.048 -0.059 0.000 1.216 42 H CB -2.221 27.511 29.762 -0.050 0.000 1.055 42 H HN 0.838 nan 8.280 nan 0.000 0.351 43 T N -0.068 114.487 114.554 0.002 0.000 2.720 43 T HA -0.118 4.232 4.350 -0.000 0.000 0.268 43 T C -0.609 174.076 174.700 -0.025 0.000 1.037 43 T CA 1.725 63.815 62.100 -0.018 0.000 1.144 43 T CB -0.958 67.877 68.868 -0.055 0.000 0.864 43 T HN 0.338 nan 8.240 nan 0.000 0.444 44 P HA -0.041 nan 4.420 nan 0.000 0.216 44 P C 1.819 179.094 177.300 -0.041 0.000 1.150 44 P CA 1.288 64.356 63.100 -0.052 0.000 0.837 44 P CB -0.532 31.139 31.700 -0.048 0.000 0.786 45 G N -0.801 107.989 108.800 -0.018 0.000 2.421 45 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.217 45 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.217 45 G C 1.574 176.446 174.900 -0.046 0.000 1.143 45 G CA 0.376 45.459 45.100 -0.028 0.000 0.784 45 G HN 0.147 nan 8.290 nan 0.000 0.541 46 V N 1.513 121.410 119.914 -0.028 0.000 2.307 46 V HA -0.093 4.027 4.120 -0.000 0.000 0.245 46 V C 3.308 179.377 176.094 -0.043 0.000 1.045 46 V CA 1.926 64.206 62.300 -0.033 0.000 1.024 46 V CB -0.752 31.065 31.823 -0.011 0.000 0.651 46 V HN 0.443 nan 8.190 nan 0.000 0.449 47 A N 0.102 122.898 122.820 -0.039 0.000 1.908 47 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 47 A C 2.439 179.982 177.584 -0.068 0.000 1.181 47 A CA 2.211 54.223 52.037 -0.043 0.000 0.627 47 A CB -0.836 18.132 19.000 -0.054 0.000 0.818 47 A HN 0.570 nan 8.150 nan 0.000 0.445 48 A N -0.030 122.734 122.820 -0.093 0.000 1.883 48 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 48 A C 1.958 179.352 177.584 -0.318 0.000 1.186 48 A CA 2.169 54.117 52.037 -0.149 0.000 0.624 48 A CB -0.706 18.220 19.000 -0.124 0.000 0.822 48 A HN 0.547 nan 8.150 nan 0.000 0.444 49 D N 0.173 120.420 120.400 -0.255 0.000 2.088 49 D HA -0.160 4.480 4.640 -0.000 0.000 0.191 49 D C 1.895 178.082 176.300 -0.189 0.000 0.992 49 D CA 1.665 55.506 54.000 -0.264 0.000 0.831 49 D CB -0.448 40.272 40.800 -0.133 0.000 0.973 49 D HN 0.384 nan 8.370 nan 0.000 0.447 50 L N 0.688 121.858 121.223 -0.089 0.000 2.127 50 L HA -0.185 4.155 4.340 -0.000 0.000 0.211 50 L C 2.610 179.485 176.870 0.008 0.000 1.089 50 L CA 1.429 56.255 54.840 -0.024 0.000 0.757 50 L CB -0.543 41.514 42.059 -0.002 0.000 0.899 50 L HN 0.148 nan 8.230 nan 0.000 0.434 51 S N -1.897 113.802 115.700 -0.003 0.000 2.469 51 S HA -0.201 4.269 4.470 -0.000 0.000 0.238 51 S C 1.590 176.306 174.600 0.194 0.000 0.998 51 S CA 0.800 59.045 58.200 0.076 0.000 0.957 51 S CB -0.707 62.537 63.200 0.073 0.000 0.764 51 S HN 0.575 nan 8.310 nan 0.000 0.514 52 H N -0.010 119.063 119.070 0.005 0.000 2.548 52 H HA 0.331 4.887 4.556 -0.000 0.000 0.268 52 H C 0.146 175.478 175.328 0.006 0.000 0.975 52 H CA -0.158 55.893 56.048 0.004 0.000 1.195 52 H CB 0.104 29.868 29.762 0.003 0.000 1.397 52 H HN 0.408 nan 8.280 nan 0.000 0.572 53 I N 2.654 123.300 120.570 0.126 0.000 2.588 53 I HA -0.086 4.084 4.170 -0.000 0.000 0.283 53 I C 0.979 177.127 176.117 0.052 0.000 1.119 53 I CA 0.175 61.519 61.300 0.073 0.000 1.419 53 I CB 0.862 38.895 38.000 0.055 0.000 1.394 53 I HN 0.334 nan 8.210 nan 0.000 0.562 54 E N 4.566 124.787 120.200 0.036 0.000 2.773 54 E HA 0.056 4.406 4.350 -0.000 0.000 0.302 54 E C -0.315 176.295 176.600 0.017 0.000 1.574 54 E CA -0.403 56.010 56.400 0.021 0.000 1.775 54 E CB -0.543 29.165 29.700 0.013 0.000 1.413 54 E HN 0.668 nan 8.360 nan 0.000 0.471 55 T N -4.016 110.551 114.554 0.022 0.000 2.930 55 T HA 0.539 4.889 4.350 -0.000 0.000 0.290 55 T C 1.028 175.739 174.700 0.018 0.000 1.052 55 T CA -0.314 61.796 62.100 0.016 0.000 1.017 55 T CB 1.796 70.674 68.868 0.018 0.000 1.137 55 T HN 0.084 nan 8.240 nan 0.000 0.511 56 K N 0.127 120.535 120.400 0.013 0.000 2.155 56 K HA 0.582 4.902 4.320 -0.000 0.000 0.203 56 K C 1.383 177.997 176.600 0.023 0.000 1.052 56 K CA 0.950 57.246 56.287 0.014 0.000 0.948 56 K CB -1.167 31.338 32.500 0.007 0.000 0.728 56 K HN 1.268 nan 8.250 nan 0.000 0.448 57 A N 1.008 123.845 122.820 0.028 0.000 2.545 57 A HA 0.524 4.844 4.320 -0.000 0.000 0.253 57 A C 0.739 178.348 177.584 0.042 0.000 1.074 57 A CA 0.146 52.206 52.037 0.038 0.000 0.760 57 A CB -0.634 18.394 19.000 0.048 0.000 1.005 57 A HN 1.083 nan 8.150 nan 0.000 0.506 58 A N 3.198 126.043 122.820 0.043 0.000 2.409 58 A HA 0.514 4.834 4.320 -0.000 0.000 0.267 58 A C 0.081 177.698 177.584 0.054 0.000 1.127 58 A CA -0.229 51.835 52.037 0.045 0.000 0.795 58 A CB 0.023 19.050 19.000 0.045 0.000 1.061 58 A HN 1.046 nan 8.150 nan 0.000 0.502 59 V N 3.134 123.077 119.914 0.047 0.000 2.435 59 V HA 0.545 4.665 4.120 -0.000 0.000 0.290 59 V C 0.093 176.204 176.094 0.028 0.000 1.030 59 V CA -0.608 61.720 62.300 0.047 0.000 0.881 59 V CB 1.496 33.340 31.823 0.036 0.000 0.983 59 V HN 0.781 nan 8.190 nan 0.000 0.445 60 K N 1.993 122.418 120.400 0.041 0.000 2.513 60 K HA 0.730 5.050 4.320 -0.000 0.000 0.251 60 K C 0.020 176.547 176.600 -0.121 0.000 0.939 60 K CA -0.433 55.818 56.287 -0.060 0.000 0.793 60 K CB 2.243 34.744 32.500 0.001 0.000 1.241 60 K HN 1.127 nan 8.250 nan 0.000 0.431 61 G N 1.058 109.676 108.800 -0.304 0.000 2.371 61 G HA2 0.686 4.646 3.960 -0.000 0.000 0.326 61 G HA3 0.686 4.646 3.960 -0.000 0.000 0.326 61 G C -1.287 173.315 174.900 -0.497 0.000 1.127 61 G CA -0.370 44.597 45.100 -0.222 0.000 0.885 61 G HN 0.543 nan 8.290 nan 0.000 0.477 62 Y N 0.025 120.362 120.300 0.063 0.000 2.492 62 Y HA 0.560 5.110 4.550 -0.000 0.000 0.346 62 Y C -0.481 175.436 175.900 0.028 0.000 0.997 62 Y CA -0.963 57.201 58.100 0.106 0.000 1.025 62 Y CB 2.802 41.397 38.460 0.226 0.000 1.263 62 Y HN 0.519 nan 8.280 nan 0.000 0.454 63 L N 2.745 124.055 121.223 0.145 0.000 2.406 63 L HA 0.906 5.246 4.340 -0.000 0.000 0.272 63 L C -0.106 176.792 176.870 0.047 0.000 0.980 63 L CA 0.127 54.943 54.840 -0.039 0.000 0.831 63 L CB 1.347 43.373 42.059 -0.055 0.000 1.253 63 L HN 0.819 nan 8.230 nan 0.000 0.406 64 G N 5.039 113.824 108.800 -0.026 0.000 2.755 64 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.686 64 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.686 64 G C -2.283 172.829 174.900 0.353 0.000 1.427 64 G CA -0.344 44.838 45.100 0.136 0.000 0.873 64 G HN 0.541 nan 8.290 nan 0.000 0.580 65 P HA -0.098 nan 4.420 nan 0.000 0.220 65 P C 1.625 178.980 177.300 0.092 0.000 1.148 65 P CA 1.802 65.009 63.100 0.179 0.000 0.803 65 P CB 0.024 31.792 31.700 0.113 0.000 0.782 66 E N 0.858 121.114 120.200 0.095 0.000 2.265 66 E HA -0.200 4.150 4.350 -0.000 0.000 0.196 66 E C 1.480 178.117 176.600 0.061 0.000 0.996 66 E CA 1.177 57.613 56.400 0.060 0.000 0.832 66 E CB -0.915 28.818 29.700 0.056 0.000 0.756 66 E HN 0.420 nan 8.360 nan 0.000 0.491 67 Q N -0.247 119.631 119.800 0.131 0.000 2.319 67 Q HA 0.154 4.494 4.340 -0.000 0.000 0.209 67 Q C 1.905 177.923 176.000 0.030 0.000 0.884 67 Q CA -0.157 55.745 55.803 0.167 0.000 0.938 67 Q CB 0.194 29.127 28.738 0.325 0.000 1.098 67 Q HN 0.134 nan 8.270 nan 0.000 0.517 68 L N 2.246 123.410 121.223 -0.098 0.000 2.046 68 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 68 L C -1.014 175.607 176.870 -0.416 0.000 1.077 68 L CA 1.981 56.538 54.840 -0.473 0.000 0.747 68 L CB -1.045 40.614 42.059 -0.667 0.000 0.896 68 L HN 0.013 nan 8.230 nan 0.000 0.432 69 P HA -0.122 nan 4.420 nan 0.000 0.215 69 P C 0.986 178.000 177.300 -0.476 0.000 1.153 69 P CA 1.578 64.313 63.100 -0.610 0.000 0.853 69 P CB -0.096 31.126 31.700 -0.798 0.000 0.788 70 D N -1.309 118.855 120.400 -0.393 0.000 2.219 70 D HA -0.122 4.518 4.640 -0.000 0.000 0.205 70 D C 2.002 177.877 176.300 -0.709 0.000 0.970 70 D CA 0.705 54.477 54.000 -0.380 0.000 0.851 70 D CB -1.021 39.691 40.800 -0.147 0.000 0.943 70 D HN 0.146 nan 8.370 nan 0.000 0.488 71 C N 0.331 118.994 119.300 -1.061 0.000 2.425 71 C HA -0.055 4.405 4.460 -0.000 0.000 0.277 71 C C 2.622 177.380 174.990 -0.388 0.000 1.280 71 C CA 0.460 58.888 59.018 -0.983 0.000 1.744 71 C CB -1.110 26.271 27.740 -0.598 0.000 1.989 71 C HN 0.274 nan 8.230 nan 0.000 0.491 72 L N -0.198 120.841 121.223 -0.306 0.000 2.307 72 L HA 0.095 4.435 4.340 -0.000 0.000 0.211 72 L C 1.128 177.948 176.870 -0.083 0.000 1.099 72 L CA 0.447 55.200 54.840 -0.145 0.000 0.816 72 L CB -0.422 41.578 42.059 -0.099 0.000 0.952 72 L HN 0.174 nan 8.230 nan 0.000 0.455 73 K N 0.663 120.994 120.400 -0.116 0.000 2.472 73 K HA 0.146 4.466 4.320 -0.000 0.000 0.280 73 K C 1.052 177.639 176.600 -0.022 0.000 1.028 73 K CA 0.889 57.145 56.287 -0.051 0.000 1.045 73 K CB 0.198 32.657 32.500 -0.068 0.000 0.902 73 K HN 0.270 nan 8.250 nan 0.000 0.478 74 G N 2.074 110.877 108.800 0.005 0.000 2.179 74 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.260 74 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.260 74 G C 0.318 175.230 174.900 0.021 0.000 0.977 74 G CA -0.110 44.998 45.100 0.015 0.000 0.641 74 G HN 0.659 nan 8.290 nan 0.000 0.533 75 C N 1.208 120.520 119.300 0.019 0.000 2.662 75 C HA 0.404 4.864 4.460 -0.000 0.000 0.420 75 C C 1.582 176.596 174.990 0.039 0.000 1.314 75 C CA 0.354 59.389 59.018 0.029 0.000 1.963 75 C CB 0.656 28.412 27.740 0.026 0.000 2.686 75 C HN 0.497 nan 8.230 nan 0.000 0.609 76 D N 0.382 120.806 120.400 0.040 0.000 2.324 76 D HA 0.117 4.757 4.640 -0.000 0.000 0.212 76 D C -0.007 176.323 176.300 0.050 0.000 0.984 76 D CA 0.995 55.020 54.000 0.042 0.000 0.885 76 D CB 0.459 41.279 40.800 0.033 0.000 0.996 76 D HN 0.347 nan 8.370 nan 0.000 0.505 77 V N 1.225 121.168 119.914 0.049 0.000 2.760 77 V HA 0.375 4.495 4.120 -0.000 0.000 0.309 77 V C -0.434 175.695 176.094 0.058 0.000 1.077 77 V CA -0.846 61.487 62.300 0.055 0.000 0.910 77 V CB 3.001 34.842 31.823 0.031 0.000 1.008 77 V HN -0.269 nan 8.190 nan 0.000 0.424 78 V N 4.457 124.415 119.914 0.074 0.000 2.531 78 V HA 0.573 4.693 4.120 -0.000 0.000 0.301 78 V C -0.428 175.709 176.094 0.072 0.000 1.034 78 V CA -0.596 61.745 62.300 0.068 0.000 0.865 78 V CB 1.990 33.859 31.823 0.075 0.000 0.995 78 V HN 0.628 nan 8.190 nan 0.000 0.424 79 V N 5.958 125.906 119.914 0.056 0.000 2.513 79 V HA 0.556 4.676 4.120 -0.000 0.000 0.299 79 V C -0.187 175.934 176.094 0.045 0.000 1.035 79 V CA -0.459 61.869 62.300 0.046 0.000 0.889 79 V CB 1.974 33.809 31.823 0.021 0.000 0.988 79 V HN 0.739 nan 8.190 nan 0.000 0.440 80 I N 5.986 126.577 120.570 0.036 0.000 2.668 80 I HA 0.290 4.460 4.170 -0.000 0.000 0.276 80 I C -1.839 174.288 176.117 0.016 0.000 1.139 80 I CA -1.336 59.987 61.300 0.038 0.000 1.133 80 I CB 2.076 40.100 38.000 0.041 0.000 1.327 80 I HN 0.476 nan 8.210 nan 0.000 0.520 81 P HA 0.033 nan 4.420 nan 0.000 0.249 81 P C 0.679 177.985 177.300 0.010 0.000 1.229 81 P CA 0.207 63.308 63.100 0.002 0.000 0.788 81 P CB 0.206 31.907 31.700 0.002 0.000 1.072 82 A N 0.473 123.310 122.820 0.028 0.000 2.548 82 A HA 0.455 4.775 4.320 -0.000 0.000 0.247 82 A C 0.923 178.511 177.584 0.006 0.000 1.067 82 A CA 1.017 53.072 52.037 0.030 0.000 0.757 82 A CB -0.919 18.120 19.000 0.065 0.000 0.996 82 A HN 0.402 nan 8.150 nan 0.000 0.504 83 G N 0.241 109.040 108.800 -0.001 0.000 2.352 83 G HA2 0.428 4.388 3.960 -0.000 0.000 0.302 83 G HA3 0.428 4.388 3.960 -0.000 0.000 0.302 83 G C -1.167 173.723 174.900 -0.016 0.000 1.370 83 G CA -0.318 44.770 45.100 -0.019 0.000 0.918 83 G HN 1.152 nan 8.290 nan 0.000 0.610 84 V N 2.554 122.454 119.914 -0.024 0.000 2.546 84 V HA 0.610 4.730 4.120 -0.000 0.000 0.284 84 V C -1.452 174.635 176.094 -0.013 0.000 1.050 84 V CA -0.804 61.486 62.300 -0.016 0.000 0.981 84 V CB 1.414 33.225 31.823 -0.019 0.000 0.990 84 V HN 0.711 nan 8.190 nan 0.000 0.474 85 P HA 0.432 nan 4.420 nan 0.000 0.283 85 P C -0.776 176.522 177.300 -0.003 0.000 1.271 85 P CA -0.980 62.117 63.100 -0.003 0.000 0.841 85 P CB 1.116 32.816 31.700 -0.000 0.000 1.122 86 R N 0.970 121.469 120.500 -0.002 0.000 2.643 86 R HA 0.220 4.560 4.340 -0.000 0.000 0.270 86 R C 0.582 176.880 176.300 -0.003 0.000 1.061 86 R CA -0.126 55.971 56.100 -0.004 0.000 1.107 86 R CB 0.311 30.607 30.300 -0.006 0.000 0.999 86 R HN 0.379 nan 8.270 nan 0.000 0.460 87 K N 2.471 122.870 120.400 -0.003 0.000 2.095 87 K HA 0.335 4.655 4.320 -0.000 0.000 0.252 87 K C -2.336 174.261 176.600 -0.004 0.000 0.977 87 K CA -2.405 53.880 56.287 -0.003 0.000 0.900 87 K CB 0.684 33.182 32.500 -0.002 0.000 1.060 87 K HN 0.293 nan 8.250 nan 0.000 0.449 88 P HA -0.034 nan 4.420 nan 0.000 0.261 88 P C 0.655 177.951 177.300 -0.007 0.000 1.183 88 P CA 1.066 64.163 63.100 -0.006 0.000 0.761 88 P CB 0.253 31.951 31.700 -0.005 0.000 0.785 89 G N 2.263 111.057 108.800 -0.009 0.000 2.279 89 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.223 89 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.223 89 G C 0.279 175.172 174.900 -0.011 0.000 1.015 89 G CA -0.291 44.803 45.100 -0.010 0.000 0.621 89 G HN 0.464 nan 8.290 nan 0.000 0.506 90 M N 2.343 121.937 119.600 -0.010 0.000 2.245 90 M HA 0.435 4.915 4.480 -0.000 0.000 0.330 90 M C 1.398 177.688 176.300 -0.017 0.000 1.098 90 M CA 0.919 56.213 55.300 -0.011 0.000 1.172 90 M CB 0.763 33.359 32.600 -0.008 0.000 1.467 90 M HN 0.512 nan 8.290 nan 0.000 0.454 91 T N -0.737 113.806 114.554 -0.018 0.000 2.927 91 T HA 0.387 4.737 4.350 -0.000 0.000 0.281 91 T C 0.873 175.559 174.700 -0.023 0.000 0.998 91 T CA -0.813 61.270 62.100 -0.028 0.000 1.019 91 T CB 1.168 70.018 68.868 -0.030 0.000 1.061 91 T HN 0.693 nan 8.240 nan 0.000 0.518 92 R N 0.032 120.511 120.500 -0.035 0.000 2.152 92 R HA -0.053 4.287 4.340 -0.000 0.000 0.232 92 R C 1.419 177.721 176.300 0.004 0.000 1.117 92 R CA 1.313 57.399 56.100 -0.023 0.000 0.981 92 R CB -0.261 30.012 30.300 -0.046 0.000 0.870 92 R HN 0.646 nan 8.270 nan 0.000 0.451 93 D N 0.465 120.864 120.400 -0.002 0.000 2.269 93 D HA -0.103 4.537 4.640 -0.000 0.000 0.208 93 D C 1.048 177.379 176.300 0.052 0.000 0.963 93 D CA 0.896 54.909 54.000 0.022 0.000 0.864 93 D CB -0.151 40.626 40.800 -0.037 0.000 0.936 93 D HN 0.097 nan 8.370 nan 0.000 0.505 94 D N -0.150 120.265 120.400 0.025 0.000 2.311 94 D HA -0.090 4.550 4.640 -0.000 0.000 0.212 94 D C 1.770 178.093 176.300 0.038 0.000 0.972 94 D CA 0.401 54.418 54.000 0.029 0.000 0.887 94 D CB 0.090 40.896 40.800 0.010 0.000 0.915 94 D HN 0.331 nan 8.370 nan 0.000 0.497 95 L N -0.617 120.630 121.223 0.039 0.000 2.567 95 L HA 0.073 4.413 4.340 -0.000 0.000 0.225 95 L C 1.932 178.800 176.870 -0.003 0.000 1.119 95 L CA -0.261 54.585 54.840 0.010 0.000 0.871 95 L CB -0.164 41.891 42.059 -0.007 0.000 1.036 95 L HN -0.107 nan 8.230 nan 0.000 0.459 96 F N 1.720 121.615 119.950 -0.091 0.000 2.075 96 F HA -0.227 4.300 4.527 -0.000 0.000 0.297 96 F C 2.370 178.061 175.800 -0.182 0.000 1.113 96 F CA 1.720 59.638 58.000 -0.137 0.000 1.218 96 F CB -0.153 38.776 39.000 -0.118 0.000 0.984 96 F HN 0.128 nan 8.300 nan 0.000 0.472 97 N N -0.340 118.352 118.700 -0.014 0.000 2.094 97 N HA -0.212 4.528 4.740 -0.000 0.000 0.191 97 N C 2.042 177.420 175.510 -0.219 0.000 1.023 97 N CA 2.059 55.047 53.050 -0.103 0.000 0.857 97 N CB -1.044 37.474 38.487 0.053 0.000 1.013 97 N HN 0.411 nan 8.380 nan 0.000 0.426 98 T N 0.710 115.172 114.554 -0.153 0.000 2.851 98 T HA 0.018 4.368 4.350 -0.000 0.000 0.262 98 T C 1.437 176.021 174.700 -0.193 0.000 1.043 98 T CA 0.918 62.941 62.100 -0.128 0.000 1.140 98 T CB 0.015 68.844 68.868 -0.064 0.000 0.872 98 T HN 0.095 nan 8.240 nan 0.000 0.446 99 N N 1.343 119.893 118.700 -0.249 0.000 2.354 99 N HA 0.198 4.938 4.740 -0.000 0.000 0.179 99 N C 2.073 177.349 175.510 -0.391 0.000 1.021 99 N CA 1.044 53.946 53.050 -0.247 0.000 0.887 99 N CB -0.655 37.723 38.487 -0.182 0.000 0.974 99 N HN 0.515 nan 8.380 nan 0.000 0.437 100 A N 0.459 122.828 122.820 -0.751 0.000 1.883 100 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 100 A C 2.316 179.517 177.584 -0.639 0.000 1.186 100 A CA 2.108 53.477 52.037 -1.112 0.000 0.624 100 A CB -1.112 16.457 19.000 -2.385 0.000 0.822 100 A HN 0.284 nan 8.150 nan 0.000 0.444 101 T N 0.078 114.394 114.554 -0.397 0.000 2.777 101 T HA -0.042 4.308 4.350 -0.000 0.000 0.266 101 T C 1.807 176.512 174.700 0.009 0.000 1.040 101 T CA 1.373 63.487 62.100 0.023 0.000 1.141 101 T CB -0.378 68.531 68.868 0.068 0.000 0.868 101 T HN 0.414 nan 8.240 nan 0.000 0.444 102 I N 0.785 121.322 120.570 -0.055 0.000 2.127 102 I HA -0.175 3.995 4.170 -0.000 0.000 0.241 102 I C 2.477 178.595 176.117 0.002 0.000 1.075 102 I CA 1.050 62.342 61.300 -0.013 0.000 1.334 102 I CB -0.434 37.549 38.000 -0.027 0.000 1.040 102 I HN 0.080 nan 8.210 nan 0.000 0.405 103 V N 0.950 120.842 119.914 -0.037 0.000 2.295 103 V HA -0.310 3.810 4.120 -0.000 0.000 0.246 103 V C 2.698 178.819 176.094 0.045 0.000 1.049 103 V CA 2.006 64.301 62.300 -0.007 0.000 1.024 103 V CB -1.060 30.733 31.823 -0.049 0.000 0.648 103 V HN 0.511 nan 8.190 nan 0.000 0.447 104 A N -0.318 122.548 122.820 0.077 0.000 1.883 104 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 104 A C 2.408 180.046 177.584 0.091 0.000 1.186 104 A CA 2.696 54.818 52.037 0.142 0.000 0.624 104 A CB -1.049 18.121 19.000 0.282 0.000 0.822 104 A HN 0.504 nan 8.150 nan 0.000 0.444 105 T N 0.277 114.876 114.554 0.076 0.000 2.737 105 T HA -0.050 4.300 4.350 -0.000 0.000 0.265 105 T C 1.835 176.546 174.700 0.018 0.000 1.038 105 T CA 1.468 63.597 62.100 0.048 0.000 1.144 105 T CB -0.336 68.565 68.868 0.055 0.000 0.866 105 T HN 0.356 nan 8.240 nan 0.000 0.434 106 L N 1.118 122.357 121.223 0.026 0.000 2.044 106 L HA -0.075 4.265 4.340 -0.000 0.000 0.205 106 L C 3.118 179.995 176.870 0.012 0.000 1.075 106 L CA 1.610 56.453 54.840 0.005 0.000 0.747 106 L CB -1.111 40.968 42.059 0.033 0.000 0.903 106 L HN 0.428 nan 8.230 nan 0.000 0.435 107 T N -2.458 112.133 114.554 0.062 0.000 2.833 107 T HA -0.114 4.236 4.350 -0.000 0.000 0.269 107 T C 1.900 176.581 174.700 -0.030 0.000 1.054 107 T CA 0.923 63.111 62.100 0.146 0.000 1.135 107 T CB -0.305 68.715 68.868 0.254 0.000 0.869 107 T HN 0.298 nan 8.240 nan 0.000 0.466 108 A N 1.845 124.597 122.820 -0.114 0.000 1.902 108 A HA 0.358 4.678 4.320 -0.000 0.000 0.217 108 A C 2.839 180.187 177.584 -0.393 0.000 1.181 108 A CA 1.755 53.588 52.037 -0.340 0.000 0.623 108 A CB -1.382 17.552 19.000 -0.110 0.000 0.818 108 A HN 0.758 nan 8.150 nan 0.000 0.443 109 A N -0.944 121.765 122.820 -0.184 0.000 1.933 109 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 109 A C 2.302 179.803 177.584 -0.138 0.000 1.175 109 A CA 1.656 53.624 52.037 -0.115 0.000 0.628 109 A CB -1.250 17.722 19.000 -0.047 0.000 0.814 109 A HN 0.598 nan 8.150 nan 0.000 0.444 110 C N -1.019 118.210 119.300 -0.117 0.000 2.432 110 C HA 0.028 4.488 4.460 -0.000 0.000 0.277 110 C C 3.319 178.164 174.990 -0.242 0.000 1.249 110 C CA 0.796 59.789 59.018 -0.042 0.000 1.725 110 C CB -1.388 26.464 27.740 0.187 0.000 2.028 110 C HN 0.714 nan 8.230 nan 0.000 0.477 111 A N -0.249 122.140 122.820 -0.717 0.000 1.948 111 A HA -0.318 4.002 4.320 -0.000 0.000 0.220 111 A C 2.121 179.337 177.584 -0.613 0.000 1.177 111 A CA 2.268 53.613 52.037 -1.154 0.000 0.636 111 A CB -0.733 17.305 19.000 -1.602 0.000 0.815 111 A HN 0.777 nan 8.150 nan 0.000 0.449 112 Q N -2.259 117.195 119.800 -0.578 0.000 2.163 112 Q HA -0.113 4.227 4.340 -0.000 0.000 0.198 112 Q C 1.476 177.159 176.000 -0.528 0.000 0.954 112 Q CA 1.161 56.643 55.803 -0.535 0.000 0.851 112 Q CB 0.044 28.370 28.738 -0.687 0.000 0.928 112 Q HN 0.821 nan 8.270 nan 0.000 0.459 113 H N -1.966 117.028 119.070 -0.125 0.000 2.885 113 H HA 0.207 4.763 4.556 -0.000 0.000 0.260 113 H C 0.467 175.760 175.328 -0.058 0.000 0.985 113 H CA 0.629 56.626 56.048 -0.085 0.000 1.210 113 H CB 0.998 30.700 29.762 -0.101 0.000 1.466 113 H HN 0.355 nan 8.280 nan 0.000 0.493 114 C N 0.333 119.654 119.300 0.035 0.000 3.319 114 C HA 0.303 4.763 4.460 -0.000 0.000 0.200 114 C C -1.797 173.242 174.990 0.083 0.000 1.332 114 C CA -1.336 57.715 59.018 0.055 0.000 1.170 114 C CB 0.890 28.666 27.740 0.061 0.000 1.855 114 C HN 0.012 nan 8.230 nan 0.000 0.593 115 P HA -0.117 nan 4.420 nan 0.000 0.221 115 P C 1.248 178.666 177.300 0.198 0.000 1.145 115 P CA 1.774 64.945 63.100 0.118 0.000 0.795 115 P CB 0.286 31.995 31.700 0.015 0.000 0.775 116 E N -0.379 119.890 120.200 0.116 0.000 2.442 116 E HA 0.138 4.488 4.350 -0.000 0.000 0.195 116 E C 1.125 177.778 176.600 0.089 0.000 1.030 116 E CA -0.020 56.434 56.400 0.090 0.000 0.869 116 E CB -0.195 29.540 29.700 0.058 0.000 0.857 116 E HN 0.188 nan 8.360 nan 0.000 0.505 117 A N 1.822 124.707 122.820 0.108 0.000 2.425 117 A HA 0.200 4.520 4.320 -0.000 0.000 0.242 117 A C 0.645 178.289 177.584 0.101 0.000 1.077 117 A CA -0.253 51.843 52.037 0.097 0.000 0.781 117 A CB 0.148 19.208 19.000 0.100 0.000 1.020 117 A HN 0.002 nan 8.150 nan 0.000 0.494 118 M N 2.372 122.039 119.600 0.112 0.000 2.238 118 M HA 0.178 4.658 4.480 -0.000 0.000 0.350 118 M C -0.414 175.982 176.300 0.161 0.000 1.321 118 M CA 0.200 55.606 55.300 0.177 0.000 1.097 118 M CB -0.295 32.432 32.600 0.212 0.000 1.713 118 M HN 0.318 nan 8.290 nan 0.000 0.455 119 I N 3.781 124.437 120.570 0.144 0.000 2.330 119 I HA 0.256 4.426 4.170 -0.000 0.000 0.289 119 I C -0.499 175.733 176.117 0.191 0.000 1.001 119 I CA -0.534 60.827 61.300 0.100 0.000 1.193 119 I CB 0.928 38.896 38.000 -0.054 0.000 1.345 119 I HN 0.603 nan 8.210 nan 0.000 0.461 120 C N 6.671 126.075 119.300 0.172 0.000 2.294 120 C HA 0.493 4.953 4.460 -0.000 0.000 0.319 120 C C 0.553 175.583 174.990 0.066 0.000 1.164 120 C CA -0.733 58.391 59.018 0.178 0.000 1.497 120 C CB 0.653 28.509 27.740 0.194 0.000 2.061 120 C HN 0.487 nan 8.230 nan 0.000 0.438 121 V N 5.581 125.517 119.914 0.037 0.000 2.383 121 V HA 0.274 4.394 4.120 -0.000 0.000 0.275 121 V C 0.786 176.847 176.094 -0.056 0.000 1.036 121 V CA 0.221 62.520 62.300 -0.002 0.000 0.889 121 V CB 1.173 32.999 31.823 0.006 0.000 0.985 121 V HN 0.838 nan 8.190 nan 0.000 0.459 122 I N 3.128 123.663 120.570 -0.059 0.000 2.927 122 I HA 0.190 4.360 4.170 -0.000 0.000 0.268 122 I C 1.682 177.754 176.117 -0.076 0.000 1.153 122 I CA 0.384 61.627 61.300 -0.094 0.000 1.459 122 I CB 0.073 38.029 38.000 -0.075 0.000 1.149 122 I HN 0.682 nan 8.210 nan 0.000 0.443 123 A N 2.193 124.985 122.820 -0.047 0.000 2.565 123 A HA 0.015 4.335 4.320 -0.000 0.000 0.237 123 A C 0.052 177.610 177.584 -0.043 0.000 1.053 123 A CA 0.402 52.415 52.037 -0.040 0.000 0.755 123 A CB -0.205 18.772 19.000 -0.037 0.000 0.980 123 A HN 0.323 nan 8.150 nan 0.000 0.506 124 N N 1.884 120.566 118.700 -0.029 0.000 2.495 124 N HA 0.455 5.195 4.740 -0.000 0.000 0.280 124 N C -2.751 172.745 175.510 -0.023 0.000 1.168 124 N CA -1.416 51.627 53.050 -0.012 0.000 0.978 124 N CB 1.090 39.585 38.487 0.014 0.000 1.191 124 N HN 0.409 nan 8.380 nan 0.000 0.497 125 P HA 0.078 nan 4.420 nan 0.000 0.281 125 P C 0.969 178.253 177.300 -0.027 0.000 1.286 125 P CA -0.170 62.934 63.100 0.008 0.000 0.772 125 P CB 0.807 32.526 31.700 0.032 0.000 0.862 126 V N 3.278 123.158 119.914 -0.057 0.000 2.380 126 V HA -0.287 3.833 4.120 -0.000 0.000 0.251 126 V C 2.043 177.984 176.094 -0.256 0.000 1.063 126 V CA 1.985 64.203 62.300 -0.136 0.000 1.055 126 V CB -1.194 30.518 31.823 -0.186 0.000 0.657 126 V HN 0.515 nan 8.190 nan 0.000 0.455 127 N N -0.250 118.242 118.700 -0.347 0.000 2.381 127 N HA -0.084 4.656 4.740 -0.000 0.000 0.182 127 N C 1.924 177.402 175.510 -0.053 0.000 1.025 127 N CA 1.493 54.276 53.050 -0.445 0.000 0.888 127 N CB -0.061 38.234 38.487 -0.320 0.000 0.965 127 N HN 0.457 nan 8.380 nan 0.000 0.438 128 S N -1.192 114.505 115.700 -0.004 0.000 2.527 128 S HA -0.007 4.463 4.470 -0.000 0.000 0.227 128 S C 1.942 176.586 174.600 0.074 0.000 1.059 128 S CA 0.661 58.916 58.200 0.090 0.000 0.919 128 S CB 0.045 63.383 63.200 0.230 0.000 0.805 128 S HN 0.572 nan 8.310 nan 0.000 0.500 129 T N 0.883 115.452 114.554 0.026 0.000 2.995 129 T HA 0.099 4.449 4.350 -0.000 0.000 0.269 129 T C 1.655 176.350 174.700 -0.009 0.000 1.091 129 T CA 0.467 62.558 62.100 -0.014 0.000 1.128 129 T CB -0.298 68.543 68.868 -0.046 0.000 0.891 129 T HN 0.118 nan 8.240 nan 0.000 0.492 130 I N 2.637 123.216 120.570 0.015 0.000 2.163 130 I HA 0.039 4.209 4.170 -0.000 0.000 0.240 130 I C -0.537 175.459 176.117 -0.201 0.000 1.081 130 I CA 0.485 61.779 61.300 -0.009 0.000 1.353 130 I CB -1.980 36.129 38.000 0.182 0.000 1.054 130 I HN 0.186 nan 8.210 nan 0.000 0.407 131 P HA -0.135 nan 4.420 nan 0.000 0.216 131 P C 2.156 179.371 177.300 -0.141 0.000 1.150 131 P CA 1.448 64.238 63.100 -0.518 0.000 0.843 131 P CB 0.012 31.450 31.700 -0.437 0.000 0.787 132 I N -1.119 119.437 120.570 -0.025 0.000 2.163 132 I HA -0.266 3.904 4.170 -0.000 0.000 0.243 132 I C 2.079 178.241 176.117 0.074 0.000 1.085 132 I CA 1.818 63.164 61.300 0.077 0.000 1.347 132 I CB -1.151 36.906 38.000 0.095 0.000 1.044 132 I HN 0.008 nan 8.210 nan 0.000 0.408 133 T N 0.756 115.337 114.554 0.045 0.000 2.746 133 T HA -0.175 4.175 4.350 -0.000 0.000 0.267 133 T C 2.040 176.803 174.700 0.105 0.000 1.039 133 T CA 1.458 63.612 62.100 0.090 0.000 1.142 133 T CB -0.357 68.519 68.868 0.013 0.000 0.866 133 T HN 0.490 nan 8.240 nan 0.000 0.444 134 A N 1.776 124.594 122.820 -0.004 0.000 1.883 134 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 134 A C 2.317 179.797 177.584 -0.175 0.000 1.186 134 A CA 1.340 53.296 52.037 -0.135 0.000 0.624 134 A CB -0.395 18.505 19.000 -0.166 0.000 0.822 134 A HN 0.339 nan 8.150 nan 0.000 0.444 135 E N -0.244 119.916 120.200 -0.066 0.000 2.208 135 E HA -0.065 4.285 4.350 -0.000 0.000 0.193 135 E C 2.173 178.812 176.600 0.066 0.000 0.988 135 E CA 1.014 57.398 56.400 -0.027 0.000 0.828 135 E CB -0.416 29.288 29.700 0.007 0.000 0.763 135 E HN 0.405 nan 8.360 nan 0.000 0.478 136 V N 0.764 120.761 119.914 0.140 0.000 2.307 136 V HA -0.214 3.906 4.120 -0.000 0.000 0.245 136 V C 2.057 178.294 176.094 0.239 0.000 1.045 136 V CA 1.411 63.823 62.300 0.187 0.000 1.024 136 V CB -0.564 31.365 31.823 0.176 0.000 0.651 136 V HN 0.101 nan 8.190 nan 0.000 0.449 137 F N 0.773 120.761 119.950 0.063 0.000 2.126 137 F HA -0.157 4.370 4.527 -0.000 0.000 0.299 137 F C 2.363 178.251 175.800 0.147 0.000 1.096 137 F CA 1.604 59.671 58.000 0.112 0.000 1.255 137 F CB -0.508 38.605 39.000 0.190 0.000 0.997 137 F HN 0.074 nan 8.300 nan 0.000 0.479 138 K N 0.009 120.548 120.400 0.233 0.000 2.063 138 K HA -0.227 4.093 4.320 -0.000 0.000 0.208 138 K C 2.093 178.750 176.600 0.095 0.000 1.048 138 K CA 1.488 57.855 56.287 0.133 0.000 0.928 138 K CB -0.269 32.228 32.500 -0.005 0.000 0.713 138 K HN 0.152 nan 8.250 nan 0.000 0.442 139 K N 0.159 120.612 120.400 0.088 0.000 2.103 139 K HA -0.174 4.146 4.320 -0.000 0.000 0.207 139 K C 1.449 178.011 176.600 -0.063 0.000 1.048 139 K CA 1.487 57.785 56.287 0.019 0.000 0.930 139 K CB -0.026 32.496 32.500 0.036 0.000 0.716 139 K HN 0.247 nan 8.250 nan 0.000 0.444 140 H N -1.724 117.310 119.070 -0.060 0.000 2.539 140 H HA 0.187 4.743 4.556 -0.000 0.000 0.269 140 H C 0.752 176.044 175.328 -0.060 0.000 0.980 140 H CA 0.645 56.633 56.048 -0.100 0.000 1.152 140 H CB 0.909 30.545 29.762 -0.210 0.000 1.407 140 H HN 0.407 nan 8.280 nan 0.000 0.564 141 G N 0.809 109.662 108.800 0.088 0.000 2.176 141 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.252 141 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.252 141 G C 0.673 175.638 174.900 0.108 0.000 1.024 141 G CA 0.685 45.833 45.100 0.081 0.000 0.755 141 G HN 0.619 nan 8.290 nan 0.000 0.507 142 V N -3.647 116.364 119.914 0.162 0.000 3.111 142 V HA 0.527 4.647 4.120 -0.000 0.000 0.343 142 V C 0.444 176.756 176.094 0.362 0.000 1.417 142 V CA -0.689 61.724 62.300 0.187 0.000 1.142 142 V CB -0.345 31.535 31.823 0.094 0.000 1.114 142 V HN 0.708 nan 8.190 nan 0.000 0.520 143 Y N 3.092 123.529 120.300 0.228 0.000 2.605 143 Y HA 0.470 5.020 4.550 -0.000 0.000 0.336 143 Y C 0.246 176.204 175.900 0.096 0.000 1.111 143 Y CA -0.387 57.840 58.100 0.212 0.000 1.422 143 Y CB 0.317 38.869 38.460 0.154 0.000 1.193 143 Y HN 0.485 nan 8.280 nan 0.000 0.526 144 N N 9.283 127.779 118.700 -0.340 0.000 2.518 144 N HA 0.299 5.039 4.740 -0.000 0.000 0.254 144 N C -2.129 172.936 175.510 -0.741 0.000 0.979 144 N CA -2.477 50.291 53.050 -0.469 0.000 0.930 144 N CB 1.632 40.002 38.487 -0.195 0.000 1.152 144 N HN 0.347 nan 8.380 nan 0.000 0.505 145 P HA -0.114 nan 4.420 nan 0.000 0.220 145 P C -0.011 177.047 177.300 -0.402 0.000 1.144 145 P CA 1.289 63.987 63.100 -0.671 0.000 0.800 145 P CB 0.275 31.716 31.700 -0.432 0.000 0.772 146 N N -0.409 118.092 118.700 -0.332 0.000 2.461 146 N HA 0.033 4.772 4.740 -0.000 0.000 0.188 146 N C 1.055 176.383 175.510 -0.305 0.000 1.134 146 N CA 0.175 53.075 53.050 -0.251 0.000 0.878 146 N CB -0.031 38.381 38.487 -0.125 0.000 0.972 146 N HN 0.227 nan 8.380 nan 0.000 0.456 147 K N 0.350 120.514 120.400 -0.393 0.000 2.501 147 K HA 0.302 4.622 4.320 -0.000 0.000 0.204 147 K C -0.524 175.818 176.600 -0.431 0.000 1.067 147 K CA 0.040 56.154 56.287 -0.289 0.000 1.060 147 K CB 1.191 33.626 32.500 -0.108 0.000 0.873 147 K HN 0.074 nan 8.250 nan 0.000 0.540 148 I N 1.307 121.458 120.570 -0.698 0.000 2.418 148 I HA 0.359 4.529 4.170 -0.000 0.000 0.287 148 I C -1.162 174.616 176.117 -0.565 0.000 1.008 148 I CA -0.824 60.206 61.300 -0.449 0.000 1.104 148 I CB 1.098 38.939 38.000 -0.266 0.000 1.264 148 I HN -0.152 nan 8.210 nan 0.000 0.438 149 F N 3.617 123.586 119.950 0.030 0.000 2.539 149 F HA 0.525 5.052 4.527 -0.000 0.000 0.318 149 F C 0.655 176.434 175.800 -0.036 0.000 1.135 149 F CA -0.827 57.193 58.000 0.033 0.000 0.915 149 F CB 2.057 41.132 39.000 0.125 0.000 1.176 149 F HN 0.371 nan 8.300 nan 0.000 0.440 150 G N 2.338 111.235 108.800 0.162 0.000 2.338 150 G HA2 0.465 4.425 3.960 -0.000 0.000 0.295 150 G HA3 0.465 4.425 3.960 -0.000 0.000 0.295 150 G C -0.743 174.084 174.900 -0.122 0.000 1.132 150 G CA -0.477 44.669 45.100 0.077 0.000 0.922 150 G HN 0.467 nan 8.290 nan 0.000 0.427 151 V N 3.392 123.143 119.914 -0.273 0.000 2.381 151 V HA 0.132 4.252 4.120 -0.000 0.000 0.257 151 V C 1.412 177.250 176.094 -0.426 0.000 1.057 151 V CA 0.589 62.600 62.300 -0.482 0.000 1.013 151 V CB 0.421 31.991 31.823 -0.423 0.000 1.069 151 V HN 0.935 nan 8.190 nan 0.000 0.484 152 T N -0.787 113.545 114.554 -0.370 0.000 3.134 152 T HA -0.018 4.332 4.350 -0.000 0.000 0.260 152 T C 1.483 176.067 174.700 -0.194 0.000 1.027 152 T CA 0.273 62.194 62.100 -0.298 0.000 0.913 152 T CB 0.064 68.853 68.868 -0.133 0.000 1.046 152 T HN 0.518 nan 8.240 nan 0.000 0.553 153 T N 2.460 116.888 114.554 -0.209 0.000 2.849 153 T HA -0.030 4.320 4.350 -0.000 0.000 0.270 153 T C 1.604 176.278 174.700 -0.043 0.000 1.066 153 T CA 0.973 63.019 62.100 -0.089 0.000 1.130 153 T CB -0.385 68.446 68.868 -0.062 0.000 0.864 153 T HN 0.272 nan 8.240 nan 0.000 0.481 154 L N 1.541 122.723 121.223 -0.069 0.000 2.201 154 L HA -0.039 4.301 4.340 -0.000 0.000 0.212 154 L C 1.681 178.546 176.870 -0.009 0.000 1.105 154 L CA 1.673 56.504 54.840 -0.016 0.000 0.775 154 L CB -0.621 41.431 42.059 -0.011 0.000 0.913 154 L HN 0.065 nan 8.230 nan 0.000 0.440 155 D N -0.348 120.060 120.400 0.012 0.000 2.144 155 D HA -0.170 4.470 4.640 -0.000 0.000 0.199 155 D C 2.203 178.492 176.300 -0.019 0.000 0.984 155 D CA 1.528 55.541 54.000 0.021 0.000 0.834 155 D CB -0.016 40.825 40.800 0.069 0.000 0.955 155 D HN 0.351 nan 8.370 nan 0.000 0.465 156 I N 0.513 121.078 120.570 -0.008 0.000 2.252 156 I HA -0.197 3.973 4.170 -0.000 0.000 0.245 156 I C 2.553 178.657 176.117 -0.020 0.000 1.102 156 I CA 0.618 61.918 61.300 0.000 0.000 1.385 156 I CB -0.510 37.506 38.000 0.026 0.000 1.064 156 I HN -0.138 nan 8.210 nan 0.000 0.414 157 V N 0.441 120.347 119.914 -0.013 0.000 2.295 157 V HA -0.289 3.831 4.120 -0.000 0.000 0.246 157 V C 2.648 178.643 176.094 -0.165 0.000 1.049 157 V CA 1.871 64.160 62.300 -0.018 0.000 1.024 157 V CB -0.706 31.162 31.823 0.075 0.000 0.648 157 V HN 0.345 nan 8.190 nan 0.000 0.447 158 R N 0.091 120.439 120.500 -0.254 0.000 2.083 158 R HA -0.147 4.193 4.340 -0.000 0.000 0.237 158 R C 2.441 178.322 176.300 -0.699 0.000 1.137 158 R CA 1.586 57.317 56.100 -0.615 0.000 0.951 158 R CB -0.672 29.314 30.300 -0.522 0.000 0.851 158 R HN 0.541 nan 8.270 nan 0.000 0.434 159 A N 1.511 124.159 122.820 -0.286 0.000 1.902 159 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 159 A C 1.719 179.277 177.584 -0.043 0.000 1.181 159 A CA 1.642 53.622 52.037 -0.095 0.000 0.623 159 A CB -0.489 18.508 19.000 -0.005 0.000 0.818 159 A HN 0.262 nan 8.150 nan 0.000 0.443 160 N N -0.065 118.601 118.700 -0.056 0.000 2.084 160 N HA -0.113 4.627 4.740 -0.000 0.000 0.190 160 N C 1.778 177.284 175.510 -0.007 0.000 1.030 160 N CA 2.049 55.096 53.050 -0.004 0.000 0.849 160 N CB -1.072 37.415 38.487 0.001 0.000 1.012 160 N HN 0.496 nan 8.380 nan 0.000 0.423 161 T N 1.378 115.872 114.554 -0.100 0.000 2.684 161 T HA -0.070 4.280 4.350 -0.000 0.000 0.267 161 T C 1.624 176.397 174.700 0.122 0.000 1.036 161 T CA 0.956 63.023 62.100 -0.056 0.000 1.148 161 T CB -0.313 68.447 68.868 -0.180 0.000 0.863 161 T HN 0.077 nan 8.240 nan 0.000 0.436 162 F N 1.009 120.974 119.950 0.023 0.000 2.113 162 F HA 0.014 4.541 4.527 -0.000 0.000 0.297 162 F C 2.569 178.398 175.800 0.049 0.000 1.103 162 F CA -0.431 57.580 58.000 0.018 0.000 1.248 162 F CB -1.526 37.469 39.000 -0.007 0.000 0.999 162 F HN -0.025 nan 8.300 nan 0.000 0.475 163 V N 0.291 120.359 119.914 0.257 0.000 2.343 163 V HA -0.300 3.820 4.120 -0.000 0.000 0.247 163 V C 2.671 178.910 176.094 0.242 0.000 1.051 163 V CA 1.755 64.221 62.300 0.276 0.000 1.036 163 V CB -1.438 30.544 31.823 0.265 0.000 0.654 163 V HN 0.334 nan 8.190 nan 0.000 0.451 164 A N -0.542 122.376 122.820 0.164 0.000 1.883 164 A HA -0.287 4.033 4.320 -0.000 0.000 0.217 164 A C 2.181 179.836 177.584 0.117 0.000 1.186 164 A CA 2.099 54.206 52.037 0.117 0.000 0.624 164 A CB -0.555 18.492 19.000 0.078 0.000 0.822 164 A HN 0.613 nan 8.150 nan 0.000 0.444 165 E N -0.370 119.912 120.200 0.137 0.000 2.058 165 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 165 E C 1.952 178.621 176.600 0.115 0.000 0.997 165 E CA 1.376 57.846 56.400 0.117 0.000 0.801 165 E CB -0.274 29.505 29.700 0.131 0.000 0.746 165 E HN 0.646 nan 8.360 nan 0.000 0.450 166 L N 0.346 121.667 121.223 0.163 0.000 2.141 166 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 166 L C 1.980 178.950 176.870 0.166 0.000 1.094 166 L CA 0.834 55.790 54.840 0.194 0.000 0.763 166 L CB -0.097 42.156 42.059 0.323 0.000 0.908 166 L HN -0.051 nan 8.230 nan 0.000 0.437 167 K N 0.075 120.560 120.400 0.141 0.000 2.358 167 K HA 0.215 4.535 4.320 -0.000 0.000 0.197 167 K C 0.913 177.532 176.600 0.032 0.000 1.025 167 K CA 0.597 56.913 56.287 0.048 0.000 1.104 167 K CB 0.585 33.086 32.500 0.002 0.000 0.855 167 K HN 0.255 nan 8.250 nan 0.000 0.531 168 G N 2.200 111.030 108.800 0.049 0.000 2.295 168 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.287 168 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.287 168 G C -0.099 174.818 174.900 0.028 0.000 1.055 168 G CA 0.281 45.401 45.100 0.034 0.000 0.922 168 G HN 0.207 nan 8.290 nan 0.000 0.503 169 L N -0.783 120.463 121.223 0.038 0.000 2.322 169 L HA 0.555 4.895 4.340 -0.000 0.000 0.269 169 L C 0.221 177.111 176.870 0.034 0.000 1.012 169 L CA -1.314 53.546 54.840 0.032 0.000 0.815 169 L CB 1.283 43.364 42.059 0.037 0.000 1.295 169 L HN 0.099 nan 8.230 nan 0.000 0.438 170 D N 2.500 122.917 120.400 0.027 0.000 2.358 170 D HA 0.089 4.729 4.640 -0.000 0.000 0.258 170 D C -1.583 174.734 176.300 0.028 0.000 1.223 170 D CA -1.815 52.199 54.000 0.024 0.000 0.886 170 D CB 1.363 42.175 40.800 0.020 0.000 1.120 170 D HN 0.198 nan 8.370 nan 0.000 0.482 171 P HA -0.118 nan 4.420 nan 0.000 0.222 171 P C 0.987 178.304 177.300 0.027 0.000 1.147 171 P CA 0.711 63.826 63.100 0.025 0.000 0.790 171 P CB 0.111 31.815 31.700 0.007 0.000 0.780 172 A N 0.592 123.428 122.820 0.027 0.000 2.024 172 A HA -0.145 4.175 4.320 -0.000 0.000 0.220 172 A C 2.136 179.743 177.584 0.039 0.000 1.164 172 A CA 1.181 53.241 52.037 0.037 0.000 0.643 172 A CB -0.869 18.151 19.000 0.033 0.000 0.806 172 A HN 0.184 nan 8.150 nan 0.000 0.451 173 R N -1.154 119.367 120.500 0.034 0.000 2.432 173 R HA 0.259 4.599 4.340 -0.000 0.000 0.260 173 R C -0.725 175.597 176.300 0.038 0.000 0.935 173 R CA -0.108 56.012 56.100 0.033 0.000 1.080 173 R CB 0.580 30.896 30.300 0.027 0.000 1.155 173 R HN 0.273 nan 8.270 nan 0.000 0.531 174 V N 2.028 121.968 119.914 0.043 0.000 2.427 174 V HA 0.264 4.384 4.120 -0.000 0.000 0.286 174 V C -0.292 175.834 176.094 0.053 0.000 1.034 174 V CA -0.735 61.596 62.300 0.051 0.000 0.893 174 V CB 1.684 33.542 31.823 0.060 0.000 0.982 174 V HN 0.217 nan 8.190 nan 0.000 0.452 175 N N 3.319 122.052 118.700 0.056 0.000 2.549 175 N HA 0.370 5.110 4.740 -0.000 0.000 0.281 175 N C -1.232 174.316 175.510 0.063 0.000 1.084 175 N CA -0.240 52.843 53.050 0.056 0.000 0.862 175 N CB 2.323 40.841 38.487 0.051 0.000 1.333 175 N HN 0.353 nan 8.380 nan 0.000 0.523 176 V N 3.452 123.405 119.914 0.064 0.000 2.370 176 V HA 0.375 4.495 4.120 -0.000 0.000 0.279 176 V C -2.056 174.075 176.094 0.061 0.000 1.029 176 V CA -1.731 60.612 62.300 0.071 0.000 0.870 176 V CB 1.385 33.253 31.823 0.074 0.000 0.984 176 V HN 0.410 nan 8.190 nan 0.000 0.451 177 P HA 0.263 nan 4.420 nan 0.000 0.271 177 P C -0.836 176.498 177.300 0.057 0.000 1.220 177 P CA -0.009 63.129 63.100 0.063 0.000 0.768 177 P CB 0.823 32.565 31.700 0.069 0.000 0.848 178 V N 4.945 124.886 119.914 0.046 0.000 2.531 178 V HA 0.510 4.630 4.120 -0.000 0.000 0.301 178 V C 0.402 176.503 176.094 0.012 0.000 1.034 178 V CA -0.582 61.735 62.300 0.028 0.000 0.865 178 V CB 1.431 33.266 31.823 0.020 0.000 0.995 178 V HN 0.476 nan 8.190 nan 0.000 0.424 179 I N 1.534 122.097 120.570 -0.011 0.000 3.170 179 I HA 1.072 5.242 4.170 -0.000 0.000 0.312 179 I C 0.684 176.665 176.117 -0.225 0.000 1.085 179 I CA 0.027 61.284 61.300 -0.073 0.000 0.999 179 I CB 2.246 40.278 38.000 0.053 0.000 1.233 179 I HN 0.893 nan 8.210 nan 0.000 0.467 180 G N 1.569 109.976 108.800 -0.655 0.000 3.035 180 G HA2 0.158 4.118 3.960 -0.000 0.000 0.242 180 G HA3 0.158 4.118 3.960 -0.000 0.000 0.242 180 G C 0.002 174.622 174.900 -0.466 0.000 1.524 180 G CA -0.079 44.518 45.100 -0.838 0.000 1.038 180 G HN 1.562 nan 8.290 nan 0.000 0.561 181 G N -1.822 106.848 108.800 -0.216 0.000 3.086 181 G HA2 0.586 4.546 3.960 -0.000 0.000 0.282 181 G HA3 0.586 4.546 3.960 -0.000 0.000 0.282 181 G C -1.090 173.705 174.900 -0.174 0.000 1.343 181 G CA 0.483 45.447 45.100 -0.227 0.000 0.895 181 G HN 1.321 nan 8.290 nan 0.000 0.557 182 H N -0.657 118.194 119.070 -0.365 0.000 2.355 182 H HA 0.694 5.250 4.556 -0.000 0.000 0.232 182 H C -0.312 174.896 175.328 -0.200 0.000 1.422 182 H CA 0.148 56.045 56.048 -0.253 0.000 1.261 182 H CB 0.008 29.610 29.762 -0.266 0.000 1.595 182 H HN 0.724 nan 8.280 nan 0.000 0.529 183 A N 1.381 124.011 122.820 -0.317 0.000 2.518 183 A HA 0.547 4.867 4.320 -0.000 0.000 0.295 183 A C 0.848 178.322 177.584 -0.183 0.000 1.052 183 A CA -0.143 51.729 52.037 -0.274 0.000 0.824 183 A CB 0.150 19.037 19.000 -0.188 0.000 1.325 183 A HN 1.000 nan 8.150 nan 0.000 0.394 184 G N 2.255 110.955 108.800 -0.167 0.000 2.651 184 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.315 184 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.315 184 G C 0.946 175.796 174.900 -0.083 0.000 1.258 184 G CA 1.082 46.120 45.100 -0.103 0.000 1.002 184 G HN 1.227 nan 8.290 nan 0.000 0.551 185 K N 1.254 121.617 120.400 -0.062 0.000 2.442 185 K HA 0.083 4.403 4.320 -0.000 0.000 0.198 185 K C 2.707 179.275 176.600 -0.054 0.000 1.044 185 K CA 1.848 58.105 56.287 -0.050 0.000 0.948 185 K CB -0.456 32.023 32.500 -0.036 0.000 0.762 185 K HN 0.722 nan 8.250 nan 0.000 0.472 186 T N -2.081 112.433 114.554 -0.067 0.000 3.085 186 T HA 0.101 4.451 4.350 -0.000 0.000 0.263 186 T C 0.697 175.343 174.700 -0.090 0.000 1.127 186 T CA 0.049 62.109 62.100 -0.066 0.000 1.103 186 T CB -0.283 68.541 68.868 -0.074 0.000 0.921 186 T HN -0.019 nan 8.240 nan 0.000 0.510 187 I N 2.127 122.644 120.570 -0.090 0.000 2.379 187 I HA 0.343 4.513 4.170 -0.000 0.000 0.290 187 I C -0.389 175.697 176.117 -0.053 0.000 1.063 187 I CA -0.481 60.775 61.300 -0.073 0.000 1.351 187 I CB 0.643 38.601 38.000 -0.069 0.000 1.410 187 I HN 0.180 nan 8.210 nan 0.000 0.505 188 I N 9.042 129.583 120.570 -0.049 0.000 2.464 188 I HA 0.298 4.468 4.170 -0.000 0.000 0.277 188 I C -2.456 173.656 176.117 -0.008 0.000 1.040 188 I CA -1.954 59.322 61.300 -0.041 0.000 1.153 188 I CB 1.228 39.206 38.000 -0.037 0.000 1.274 188 I HN 0.272 nan 8.210 nan 0.000 0.469 189 P HA 0.213 nan 4.420 nan 0.000 0.282 189 P C -0.291 177.048 177.300 0.065 0.000 1.274 189 P CA -0.181 62.946 63.100 0.044 0.000 0.770 189 P CB 0.644 32.380 31.700 0.060 0.000 0.867 190 L N 4.784 126.050 121.223 0.071 0.000 2.423 190 L HA 0.128 4.468 4.340 -0.000 0.000 0.249 190 L C 1.460 178.398 176.870 0.113 0.000 1.276 190 L CA -0.440 54.453 54.840 0.089 0.000 1.199 190 L CB -0.354 41.754 42.059 0.081 0.000 1.407 190 L HN 0.355 nan 8.230 nan 0.000 0.410 191 I N 0.179 120.833 120.570 0.141 0.000 2.335 191 I HA -0.259 3.911 4.170 -0.000 0.000 0.251 191 I C 2.657 178.877 176.117 0.171 0.000 1.129 191 I CA 1.547 62.952 61.300 0.174 0.000 1.402 191 I CB -1.067 37.059 38.000 0.210 0.000 1.069 191 I HN 0.622 nan 8.210 nan 0.000 0.424 192 S N 0.541 116.334 115.700 0.155 0.000 2.465 192 S HA -0.200 4.270 4.470 -0.000 0.000 0.241 192 S C 1.592 176.251 174.600 0.098 0.000 1.000 192 S CA 0.958 59.234 58.200 0.126 0.000 0.964 192 S CB -0.389 62.882 63.200 0.119 0.000 0.763 192 S HN 0.632 nan 8.310 nan 0.000 0.512 193 Q N -0.239 119.619 119.800 0.096 0.000 2.179 193 Q HA 0.313 4.653 4.340 -0.000 0.000 0.213 193 Q C -0.013 176.034 176.000 0.077 0.000 0.833 193 Q CA -0.444 55.406 55.803 0.078 0.000 0.990 193 Q CB 0.664 29.446 28.738 0.073 0.000 1.132 193 Q HN 0.631 nan 8.270 nan 0.000 0.493 194 C N 2.487 121.842 119.300 0.092 0.000 2.662 194 C HA 0.274 4.733 4.460 -0.000 0.000 0.420 194 C C 0.947 175.979 174.990 0.070 0.000 1.314 194 C CA 0.091 59.164 59.018 0.091 0.000 1.963 194 C CB -0.131 27.684 27.740 0.125 0.000 2.686 194 C HN 0.456 nan 8.230 nan 0.000 0.609 195 T N 5.534 120.125 114.554 0.061 0.000 2.779 195 T HA 0.649 4.999 4.350 -0.000 0.000 0.280 195 T C -2.568 172.160 174.700 0.047 0.000 0.987 195 T CA -1.364 60.765 62.100 0.047 0.000 0.966 195 T CB 1.549 70.442 68.868 0.041 0.000 0.933 195 T HN 0.678 nan 8.240 nan 0.000 0.442 196 P HA 0.253 nan 4.420 nan 0.000 0.274 196 P C -0.324 176.991 177.300 0.025 0.000 1.256 196 P CA -0.741 62.375 63.100 0.025 0.000 0.795 196 P CB 0.788 32.496 31.700 0.014 0.000 1.038 197 K N 0.632 121.041 120.400 0.016 0.000 2.484 197 K HA 0.186 4.506 4.320 -0.000 0.000 0.280 197 K C -0.324 176.264 176.600 -0.020 0.000 1.013 197 K CA -0.055 56.240 56.287 0.012 0.000 1.029 197 K CB -0.252 32.252 32.500 0.006 0.000 0.902 197 K HN 0.325 nan 8.250 nan 0.000 0.481 198 V N 0.726 120.624 119.914 -0.027 0.000 2.656 198 V HA 0.419 4.539 4.120 -0.000 0.000 0.307 198 V C -0.936 175.043 176.094 -0.191 0.000 1.051 198 V CA -1.067 61.141 62.300 -0.153 0.000 0.893 198 V CB 1.832 33.552 31.823 -0.172 0.000 0.999 198 V HN 0.730 nan 8.190 nan 0.000 0.426 199 D N 3.262 123.476 120.400 -0.311 0.000 2.392 199 D HA 0.539 5.179 4.640 -0.000 0.000 0.228 199 D C -1.367 174.722 176.300 -0.353 0.000 1.074 199 D CA -0.167 53.708 54.000 -0.208 0.000 0.838 199 D CB 1.031 41.755 40.800 -0.126 0.000 1.067 199 D HN 0.437 nan 8.370 nan 0.000 0.511 200 F N 3.905 123.856 119.950 0.002 0.000 2.482 200 F HA 0.417 4.944 4.527 -0.000 0.000 0.331 200 F C -1.504 174.278 175.800 -0.030 0.000 1.115 200 F CA -1.895 56.099 58.000 -0.011 0.000 0.955 200 F CB 1.509 40.504 39.000 -0.009 0.000 1.136 200 F HN 0.146 nan 8.300 nan 0.000 0.452 201 P HA 0.029 nan 4.420 nan 0.000 0.269 201 P C 0.258 177.571 177.300 0.023 0.000 1.209 201 P CA -0.196 62.941 63.100 0.061 0.000 0.776 201 P CB 0.990 32.713 31.700 0.039 0.000 0.876 202 Q N 2.076 121.849 119.800 -0.046 0.000 2.197 202 Q HA -0.241 4.099 4.340 -0.000 0.000 0.207 202 Q C 1.239 177.149 176.000 -0.150 0.000 0.984 202 Q CA 2.492 58.206 55.803 -0.148 0.000 0.869 202 Q CB -0.723 27.914 28.738 -0.167 0.000 0.906 202 Q HN 0.592 nan 8.270 nan 0.000 0.426 203 D N -0.925 119.427 120.400 -0.080 0.000 2.144 203 D HA -0.207 4.433 4.640 -0.000 0.000 0.200 203 D C 1.516 177.773 176.300 -0.071 0.000 0.978 203 D CA 1.516 55.474 54.000 -0.069 0.000 0.833 203 D CB -0.569 40.208 40.800 -0.039 0.000 0.961 203 D HN 0.476 nan 8.370 nan 0.000 0.470 204 Q N -0.645 119.130 119.800 -0.042 0.000 2.172 204 Q HA 0.029 4.369 4.340 -0.000 0.000 0.200 204 Q C 2.091 177.976 176.000 -0.192 0.000 0.964 204 Q CA 0.432 56.198 55.803 -0.061 0.000 0.855 204 Q CB -0.101 28.682 28.738 0.075 0.000 0.918 204 Q HN 0.228 nan 8.270 nan 0.000 0.444 205 L N 1.236 122.351 121.223 -0.180 0.000 2.017 205 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 205 L C 2.445 179.196 176.870 -0.198 0.000 1.073 205 L CA 2.493 57.184 54.840 -0.249 0.000 0.745 205 L CB -1.019 40.916 42.059 -0.206 0.000 0.894 205 L HN 0.335 nan 8.230 nan 0.000 0.432 206 T N -3.029 111.399 114.554 -0.210 0.000 2.821 206 T HA -0.068 4.281 4.350 -0.000 0.000 0.267 206 T C 1.911 176.590 174.700 -0.036 0.000 1.046 206 T CA 1.005 63.050 62.100 -0.091 0.000 1.139 206 T CB -0.872 67.928 68.868 -0.113 0.000 0.871 206 T HN 0.350 nan 8.240 nan 0.000 0.454 207 A N 1.777 124.547 122.820 -0.083 0.000 1.877 207 A HA 0.127 4.447 4.320 -0.000 0.000 0.216 207 A C 2.337 179.860 177.584 -0.102 0.000 1.186 207 A CA 1.600 53.588 52.037 -0.082 0.000 0.620 207 A CB -0.970 17.975 19.000 -0.092 0.000 0.822 207 A HN 0.474 nan 8.150 nan 0.000 0.443 208 L N -0.060 121.071 121.223 -0.152 0.000 2.017 208 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 208 L C 2.394 179.235 176.870 -0.048 0.000 1.073 208 L CA 2.931 57.673 54.840 -0.163 0.000 0.745 208 L CB -1.285 40.571 42.059 -0.340 0.000 0.894 208 L HN 0.369 nan 8.230 nan 0.000 0.432 209 T N -0.379 114.172 114.554 -0.005 0.000 2.746 209 T HA -0.114 4.236 4.350 -0.000 0.000 0.267 209 T C 1.708 176.443 174.700 0.058 0.000 1.039 209 T CA 1.315 63.461 62.100 0.076 0.000 1.142 209 T CB -0.977 68.013 68.868 0.205 0.000 0.866 209 T HN 0.606 nan 8.240 nan 0.000 0.444 210 G N 1.253 110.075 108.800 0.036 0.000 2.418 210 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.217 210 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.217 210 G C 1.610 176.511 174.900 0.002 0.000 1.158 210 G CA 0.990 46.099 45.100 0.015 0.000 0.771 210 G HN 0.383 nan 8.290 nan 0.000 0.545 211 R N 0.420 120.904 120.500 -0.027 0.000 2.091 211 R HA -0.011 4.329 4.340 -0.000 0.000 0.238 211 R C 2.487 178.857 176.300 0.117 0.000 1.136 211 R CA 1.403 57.470 56.100 -0.055 0.000 0.959 211 R CB -0.539 29.612 30.300 -0.247 0.000 0.856 211 R HN 0.445 nan 8.270 nan 0.000 0.437 212 I N 0.293 120.974 120.570 0.184 0.000 2.179 212 I HA -0.308 3.862 4.170 -0.000 0.000 0.242 212 I C 2.415 178.596 176.117 0.106 0.000 1.088 212 I CA 1.579 63.016 61.300 0.228 0.000 1.357 212 I CB -0.335 37.763 38.000 0.163 0.000 1.051 212 I HN 0.339 nan 8.210 nan 0.000 0.409 213 Q N 0.268 120.098 119.800 0.051 0.000 2.124 213 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 213 Q C 1.500 177.491 176.000 -0.015 0.000 0.977 213 Q CA 1.094 56.896 55.803 -0.002 0.000 0.850 213 Q CB 0.029 28.760 28.738 -0.011 0.000 0.901 213 Q HN 0.411 nan 8.270 nan 0.000 0.429 214 E N -0.341 119.864 120.200 0.008 0.000 2.474 214 E HA 0.118 4.468 4.350 -0.000 0.000 0.195 214 E C 1.397 178.009 176.600 0.020 0.000 1.039 214 E CA 0.308 56.706 56.400 -0.004 0.000 0.881 214 E CB 0.315 30.009 29.700 -0.011 0.000 0.970 214 E HN 0.287 nan 8.360 nan 0.000 0.486 215 A N 1.129 123.991 122.820 0.069 0.000 1.883 215 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 215 A C 2.382 180.010 177.584 0.073 0.000 1.186 215 A CA 1.948 54.063 52.037 0.130 0.000 0.624 215 A CB -1.062 18.074 19.000 0.227 0.000 0.822 215 A HN 0.341 nan 8.150 nan 0.000 0.444 216 G N -1.237 107.582 108.800 0.032 0.000 2.440 216 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.218 216 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.218 216 G C 1.564 176.467 174.900 0.006 0.000 1.154 216 G CA 1.671 46.780 45.100 0.015 0.000 0.767 216 G HN 0.445 nan 8.290 nan 0.000 0.552 217 T N 0.893 115.441 114.554 -0.009 0.000 2.788 217 T HA 0.058 4.408 4.350 -0.000 0.000 0.268 217 T C 2.641 177.341 174.700 -0.000 0.000 1.044 217 T CA 2.011 64.105 62.100 -0.011 0.000 1.139 217 T CB -0.355 68.501 68.868 -0.021 0.000 0.867 217 T HN 0.598 nan 8.240 nan 0.000 0.454 218 E N 0.891 121.096 120.200 0.010 0.000 2.085 218 E HA -0.125 4.225 4.350 -0.000 0.000 0.194 218 E C 2.383 178.994 176.600 0.018 0.000 0.994 218 E CA 1.564 57.972 56.400 0.012 0.000 0.801 218 E CB -1.205 28.509 29.700 0.023 0.000 0.743 218 E HN 0.437 nan 8.360 nan 0.000 0.453 219 V N 0.593 120.524 119.914 0.028 0.000 2.379 219 V HA -0.195 3.925 4.120 -0.000 0.000 0.245 219 V C 2.683 178.786 176.094 0.015 0.000 1.044 219 V CA 1.503 63.819 62.300 0.027 0.000 1.036 219 V CB -0.038 31.806 31.823 0.035 0.000 0.664 219 V HN 0.492 nan 8.190 nan 0.000 0.453 220 V N -0.093 119.827 119.914 0.010 0.000 2.287 220 V HA -0.325 3.795 4.120 -0.000 0.000 0.248 220 V C 2.442 178.537 176.094 0.002 0.000 1.053 220 V CA 2.210 64.512 62.300 0.004 0.000 1.027 220 V CB -0.732 31.091 31.823 -0.001 0.000 0.646 220 V HN 0.517 nan 8.190 nan 0.000 0.447 221 K N 0.138 120.539 120.400 0.001 0.000 2.032 221 K HA -0.165 4.155 4.320 -0.000 0.000 0.209 221 K C 2.325 178.925 176.600 -0.000 0.000 1.048 221 K CA 1.625 57.911 56.287 -0.002 0.000 0.927 221 K CB -0.532 31.965 32.500 -0.004 0.000 0.712 221 K HN 0.473 nan 8.250 nan 0.000 0.441 222 A N 1.595 124.417 122.820 0.003 0.000 1.940 222 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 222 A C 1.764 179.350 177.584 0.003 0.000 1.176 222 A CA 1.610 53.650 52.037 0.004 0.000 0.631 222 A CB -0.302 18.703 19.000 0.009 0.000 0.814 222 A HN 0.208 nan 8.150 nan 0.000 0.446 223 K N -1.135 119.267 120.400 0.004 0.000 2.439 223 K HA 0.246 4.566 4.320 -0.000 0.000 0.197 223 K C 0.830 177.431 176.600 0.001 0.000 1.041 223 K CA 0.529 56.818 56.287 0.003 0.000 0.970 223 K CB -0.285 32.217 32.500 0.004 0.000 0.773 223 K HN 0.670 nan 8.250 nan 0.000 0.479 224 A N 0.760 123.580 122.820 0.000 0.000 2.640 224 A HA -0.199 4.121 4.320 -0.000 0.000 0.300 224 A C 1.028 178.611 177.584 -0.001 0.000 1.499 224 A CA 1.069 53.105 52.037 -0.001 0.000 0.759 224 A CB -2.200 16.799 19.000 -0.002 0.000 1.048 224 A HN 0.656 nan 8.150 nan 0.000 0.450 225 G N -2.973 105.826 108.800 -0.001 0.000 2.201 225 G HA2 0.208 4.168 3.960 -0.000 0.000 0.212 225 G HA3 0.208 4.168 3.960 -0.000 0.000 0.212 225 G C 0.961 175.861 174.900 -0.001 0.000 0.994 225 G CA 0.996 46.096 45.100 -0.001 0.000 0.644 225 G HN 2.328 nan 8.290 nan 0.000 0.508 226 A N 0.359 123.179 122.820 -0.001 0.000 2.532 226 A HA 0.722 5.042 4.320 -0.000 0.000 0.273 226 A C 1.726 179.309 177.584 -0.000 0.000 1.342 226 A CA 1.506 53.542 52.037 -0.001 0.000 0.929 226 A CB -0.698 18.301 19.000 -0.002 0.000 1.051 226 A HN 2.506 nan 8.150 nan 0.000 0.521 227 G N -0.724 108.077 108.800 0.000 0.000 2.447 227 G HA2 0.216 4.176 3.960 -0.000 0.000 0.220 227 G HA3 0.216 4.176 3.960 -0.000 0.000 0.220 227 G C 0.011 174.913 174.900 0.004 0.000 1.261 227 G CA -0.069 45.032 45.100 0.002 0.000 1.000 227 G HN 1.562 nan 8.290 nan 0.000 0.515 228 S N -0.825 114.878 115.700 0.006 0.000 2.837 228 S HA 0.900 5.370 4.470 -0.000 0.000 0.314 228 S C 0.595 175.203 174.600 0.014 0.000 1.098 228 S CA 0.542 58.748 58.200 0.010 0.000 0.903 228 S CB 1.185 64.392 63.200 0.011 0.000 1.310 228 S HN 2.509 nan 8.310 nan 0.000 0.581 229 A N 0.992 123.824 122.820 0.020 0.000 2.545 229 A HA 0.464 4.784 4.320 -0.000 0.000 0.253 229 A C 1.114 178.709 177.584 0.018 0.000 1.074 229 A CA 0.421 52.472 52.037 0.022 0.000 0.760 229 A CB -0.836 18.183 19.000 0.031 0.000 1.005 229 A HN 1.085 nan 8.150 nan 0.000 0.506 230 T N 0.618 115.183 114.554 0.017 0.000 3.221 230 T HA 0.112 4.462 4.350 -0.000 0.000 0.250 230 T C 1.646 176.360 174.700 0.023 0.000 0.988 230 T CA 0.598 62.706 62.100 0.015 0.000 1.163 230 T CB -0.578 68.296 68.868 0.010 0.000 1.098 230 T HN 0.302 nan 8.240 nan 0.000 0.422 231 L N 2.573 123.811 121.223 0.027 0.000 2.027 231 L HA -0.006 4.334 4.340 -0.000 0.000 0.206 231 L C 3.182 180.091 176.870 0.064 0.000 1.074 231 L CA 1.686 56.550 54.840 0.039 0.000 0.745 231 L CB -0.847 41.229 42.059 0.029 0.000 0.898 231 L HN 0.479 nan 8.230 nan 0.000 0.433 232 S N -0.481 115.249 115.700 0.050 0.000 2.402 232 S HA -0.227 4.243 4.470 -0.000 0.000 0.229 232 S C 1.940 176.600 174.600 0.101 0.000 1.021 232 S CA 1.228 59.469 58.200 0.068 0.000 0.974 232 S CB -0.407 62.806 63.200 0.022 0.000 0.800 232 S HN 0.273 nan 8.310 nan 0.000 0.484 233 M N 2.654 122.286 119.600 0.053 0.000 2.200 233 M HA 0.289 4.769 4.480 -0.000 0.000 0.265 233 M C 2.211 178.519 176.300 0.013 0.000 1.066 233 M CA 1.170 56.484 55.300 0.022 0.000 1.127 233 M CB -1.157 31.442 32.600 -0.001 0.000 1.379 233 M HN 0.373 nan 8.290 nan 0.000 0.420 234 A N -0.703 122.134 122.820 0.029 0.000 1.892 234 A HA -0.261 4.058 4.320 -0.000 0.000 0.218 234 A C 2.186 179.775 177.584 0.009 0.000 1.188 234 A CA 2.129 54.174 52.037 0.013 0.000 0.631 234 A CB -1.575 17.445 19.000 0.034 0.000 0.822 234 A HN 0.701 nan 8.150 nan 0.000 0.447 235 Y N 0.549 120.835 120.300 -0.023 0.000 2.128 235 Y HA -0.153 4.397 4.550 -0.000 0.000 0.284 235 Y C 2.628 178.509 175.900 -0.032 0.000 1.154 235 Y CA 1.764 59.856 58.100 -0.013 0.000 1.149 235 Y CB -0.531 37.929 38.460 -0.001 0.000 0.976 235 Y HN 0.304 nan 8.280 nan 0.000 0.505 236 A N 0.007 122.816 122.820 -0.019 0.000 1.897 236 A HA -0.006 4.314 4.320 -0.000 0.000 0.215 236 A C 2.450 179.941 177.584 -0.155 0.000 1.181 236 A CA 1.452 53.439 52.037 -0.083 0.000 0.620 236 A CB -1.641 17.378 19.000 0.032 0.000 0.821 236 A HN 0.605 nan 8.150 nan 0.000 0.443 237 G N -0.364 108.354 108.800 -0.137 0.000 2.418 237 G HA2 0.016 3.976 3.960 -0.000 0.000 0.217 237 G HA3 0.016 3.976 3.960 -0.000 0.000 0.217 237 G C 1.756 176.512 174.900 -0.241 0.000 1.158 237 G CA 1.445 46.463 45.100 -0.135 0.000 0.771 237 G HN 0.751 nan 8.290 nan 0.000 0.545 238 A N 0.896 123.492 122.820 -0.373 0.000 1.877 238 A HA -0.056 4.263 4.320 -0.000 0.000 0.216 238 A C 2.311 179.340 177.584 -0.925 0.000 1.186 238 A CA 1.991 53.579 52.037 -0.748 0.000 0.620 238 A CB -0.583 18.070 19.000 -0.578 0.000 0.822 238 A HN 0.380 nan 8.150 nan 0.000 0.443 239 R N -1.596 118.573 120.500 -0.552 0.000 2.112 239 R HA -0.234 4.106 4.340 -0.000 0.000 0.242 239 R C 1.979 178.155 176.300 -0.207 0.000 1.137 239 R CA 2.302 58.209 56.100 -0.321 0.000 0.944 239 R CB -0.598 29.487 30.300 -0.358 0.000 0.857 239 R HN 0.475 nan 8.270 nan 0.000 0.435 240 F N 0.831 120.597 119.950 -0.307 0.000 2.102 240 F HA -0.177 4.350 4.527 -0.000 0.000 0.298 240 F C 2.085 177.724 175.800 -0.268 0.000 1.105 240 F CA 1.636 59.487 58.000 -0.249 0.000 1.239 240 F CB -0.457 38.405 39.000 -0.230 0.000 0.991 240 F HN -0.147 nan 8.300 nan 0.000 0.474 241 V N 0.093 119.825 119.914 -0.303 0.000 2.332 241 V HA -0.326 3.794 4.120 -0.000 0.000 0.248 241 V C 2.343 178.275 176.094 -0.271 0.000 1.055 241 V CA 1.956 64.051 62.300 -0.342 0.000 1.038 241 V CB -0.966 30.665 31.823 -0.320 0.000 0.651 241 V HN 0.257 nan 8.190 nan 0.000 0.450 242 F N 0.682 120.520 119.950 -0.187 0.000 2.171 242 F HA -0.120 4.407 4.527 -0.000 0.000 0.300 242 F C 2.698 178.374 175.800 -0.207 0.000 1.090 242 F CA 1.319 59.220 58.000 -0.165 0.000 1.293 242 F CB -1.455 37.468 39.000 -0.129 0.000 1.013 242 F HN 0.059 nan 8.300 nan 0.000 0.486 243 S N 0.336 115.967 115.700 -0.115 0.000 2.356 243 S HA -0.156 4.314 4.470 -0.000 0.000 0.223 243 S C 2.079 176.504 174.600 -0.291 0.000 1.032 243 S CA 0.974 59.051 58.200 -0.205 0.000 1.005 243 S CB -0.674 62.362 63.200 -0.274 0.000 0.867 243 S HN 0.223 nan 8.310 nan 0.000 0.449 244 L N 1.919 122.850 121.223 -0.488 0.000 2.012 244 L HA -0.070 4.270 4.340 -0.000 0.000 0.210 244 L C 2.238 178.980 176.870 -0.213 0.000 1.073 244 L CA 1.693 56.262 54.840 -0.452 0.000 0.748 244 L CB -0.918 40.779 42.059 -0.604 0.000 0.891 244 L HN 0.145 nan 8.230 nan 0.000 0.431 245 V N -0.325 119.508 119.914 -0.135 0.000 2.295 245 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 245 V C 2.326 178.393 176.094 -0.044 0.000 1.049 245 V CA 1.843 64.112 62.300 -0.051 0.000 1.024 245 V CB -0.777 31.057 31.823 0.019 0.000 0.648 245 V HN 0.428 nan 8.190 nan 0.000 0.447 246 D N 0.533 120.905 120.400 -0.046 0.000 2.116 246 D HA -0.189 4.451 4.640 -0.000 0.000 0.193 246 D C 2.247 178.517 176.300 -0.050 0.000 0.998 246 D CA 1.864 55.837 54.000 -0.046 0.000 0.836 246 D CB -0.379 40.392 40.800 -0.047 0.000 0.951 246 D HN 0.435 nan 8.370 nan 0.000 0.449 247 A N 0.661 123.438 122.820 -0.072 0.000 1.908 247 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 247 A C 2.312 179.871 177.584 -0.042 0.000 1.181 247 A CA 1.710 53.710 52.037 -0.061 0.000 0.627 247 A CB -0.635 18.312 19.000 -0.088 0.000 0.818 247 A HN 0.199 nan 8.150 nan 0.000 0.445 248 M N -0.503 119.069 119.600 -0.046 0.000 2.213 248 M HA -0.167 4.312 4.480 -0.000 0.000 0.263 248 M C 1.190 177.480 176.300 -0.017 0.000 1.062 248 M CA 1.554 56.840 55.300 -0.024 0.000 1.105 248 M CB -0.531 32.056 32.600 -0.021 0.000 1.385 248 M HN 0.507 nan 8.290 nan 0.000 0.417 249 N N -0.345 118.342 118.700 -0.021 0.000 2.449 249 N HA 0.109 4.849 4.740 -0.000 0.000 0.191 249 N C 0.814 176.314 175.510 -0.016 0.000 1.161 249 N CA 0.314 53.353 53.050 -0.017 0.000 0.863 249 N CB 0.294 38.769 38.487 -0.020 0.000 0.980 249 N HN 0.533 nan 8.380 nan 0.000 0.458 250 G N 1.406 110.195 108.800 -0.017 0.000 2.157 250 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.239 250 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.239 250 G C 0.086 174.977 174.900 -0.016 0.000 0.982 250 G CA -0.363 44.729 45.100 -0.014 0.000 0.650 250 G HN 0.339 nan 8.290 nan 0.000 0.527 251 K N 1.090 121.477 120.400 -0.022 0.000 2.448 251 K HA 0.288 4.608 4.320 -0.000 0.000 0.278 251 K C 0.403 176.991 176.600 -0.020 0.000 1.009 251 K CA 0.245 56.518 56.287 -0.022 0.000 0.995 251 K CB 0.216 32.698 32.500 -0.029 0.000 0.917 251 K HN 0.470 nan 8.250 nan 0.000 0.481 252 E N 1.323 121.514 120.200 -0.014 0.000 2.248 252 E HA 0.217 4.567 4.350 -0.000 0.000 0.272 252 E C 0.357 176.952 176.600 -0.009 0.000 1.008 252 E CA -0.031 56.364 56.400 -0.010 0.000 0.856 252 E CB 1.289 30.986 29.700 -0.006 0.000 1.120 252 E HN 0.885 nan 8.360 nan 0.000 0.397 253 G N 0.973 109.770 108.800 -0.004 0.000 2.179 253 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.257 253 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.257 253 G C 0.112 175.009 174.900 -0.004 0.000 1.010 253 G CA 0.136 45.236 45.100 -0.000 0.000 0.736 253 G HN 0.311 nan 8.290 nan 0.000 0.513 254 V N 0.437 120.342 119.914 -0.014 0.000 2.427 254 V HA 0.493 4.613 4.120 -0.000 0.000 0.268 254 V C 0.595 176.679 176.094 -0.018 0.000 1.046 254 V CA -0.415 61.868 62.300 -0.027 0.000 0.970 254 V CB 1.534 33.323 31.823 -0.057 0.000 1.001 254 V HN 0.273 nan 8.190 nan 0.000 0.476 255 V N 5.125 125.037 119.914 -0.003 0.000 2.531 255 V HA 0.618 4.738 4.120 -0.000 0.000 0.301 255 V C -0.359 175.756 176.094 0.034 0.000 1.034 255 V CA -0.549 61.765 62.300 0.023 0.000 0.865 255 V CB 1.988 33.832 31.823 0.036 0.000 0.995 255 V HN 0.834 nan 8.190 nan 0.000 0.424 256 E N 1.749 121.990 120.200 0.068 0.000 2.331 256 E HA 0.397 4.747 4.350 -0.000 0.000 0.275 256 E C -1.256 175.449 176.600 0.174 0.000 0.895 256 E CA -0.446 56.033 56.400 0.132 0.000 0.753 256 E CB 2.235 32.052 29.700 0.195 0.000 1.216 256 E HN 0.660 nan 8.360 nan 0.000 0.434 257 C N 1.400 120.787 119.300 0.145 0.000 2.601 257 C HA 0.602 5.062 4.460 -0.000 0.000 0.409 257 C C 0.880 175.943 174.990 0.120 0.000 1.293 257 C CA 0.042 59.134 59.018 0.123 0.000 2.101 257 C CB 0.060 27.845 27.740 0.075 0.000 2.639 257 C HN 0.554 nan 8.230 nan 0.000 0.592 258 S N 0.968 116.749 115.700 0.136 0.000 2.552 258 S HA 0.502 4.972 4.470 -0.000 0.000 0.272 258 S C -1.295 173.412 174.600 0.178 0.000 1.150 258 S CA -0.509 57.758 58.200 0.112 0.000 0.849 258 S CB 0.711 64.056 63.200 0.242 0.000 1.113 258 S HN 0.549 nan 8.310 nan 0.000 0.458 259 F N 5.440 125.390 119.950 -0.001 0.000 2.404 259 F HA 0.582 5.109 4.527 -0.000 0.000 0.359 259 F C -0.037 175.819 175.800 0.094 0.000 1.134 259 F CA -0.008 58.008 58.000 0.026 0.000 1.160 259 F CB 0.353 39.342 39.000 -0.019 0.000 1.186 259 F HN 0.447 nan 8.300 nan 0.000 0.526 260 V N 2.378 122.166 119.914 -0.210 0.000 3.160 260 V HA 0.549 4.669 4.120 -0.000 0.000 0.310 260 V C -0.540 175.463 176.094 -0.152 0.000 1.181 260 V CA -1.649 60.579 62.300 -0.119 0.000 1.047 260 V CB 1.398 33.187 31.823 -0.057 0.000 1.068 260 V HN 0.558 nan 8.190 nan 0.000 0.441 261 K N 1.697 122.044 120.400 -0.088 0.000 2.491 261 K HA 0.422 4.742 4.320 -0.000 0.000 0.279 261 K C -0.177 176.274 176.600 -0.247 0.000 1.026 261 K CA 1.414 57.503 56.287 -0.329 0.000 1.070 261 K CB -0.052 32.339 32.500 -0.181 0.000 0.887 261 K HN 1.266 nan 8.250 nan 0.000 0.481 262 S N 3.184 118.713 115.700 -0.284 0.000 2.556 262 S HA 0.393 4.863 4.470 -0.000 0.000 0.271 262 S C -0.943 173.563 174.600 -0.157 0.000 1.135 262 S CA -0.704 57.408 58.200 -0.147 0.000 0.858 262 S CB 1.344 64.522 63.200 -0.037 0.000 1.114 262 S HN 0.605 nan 8.310 nan 0.000 0.468 263 Q N 1.362 121.090 119.800 -0.120 0.000 2.135 263 Q HA 0.343 4.683 4.340 -0.000 0.000 0.222 263 Q C 0.781 176.704 176.000 -0.129 0.000 0.808 263 Q CA -0.298 55.433 55.803 -0.120 0.000 1.049 263 Q CB 0.774 29.456 28.738 -0.093 0.000 1.168 263 Q HN 0.570 nan 8.270 nan 0.000 0.483 264 E N 0.227 120.333 120.200 -0.156 0.000 2.106 264 E HA -0.053 4.297 4.350 -0.000 0.000 0.192 264 E C 0.954 177.389 176.600 -0.274 0.000 0.984 264 E CA 1.442 57.730 56.400 -0.186 0.000 0.806 264 E CB 0.094 29.689 29.700 -0.175 0.000 0.750 264 E HN 0.462 nan 8.360 nan 0.000 0.458 265 T N -2.413 111.913 114.554 -0.381 0.000 2.773 265 T HA 0.255 4.605 4.350 -0.000 0.000 0.278 265 T C 1.004 175.574 174.700 -0.216 0.000 1.011 265 T CA -0.419 61.468 62.100 -0.355 0.000 1.014 265 T CB 1.714 70.224 68.868 -0.597 0.000 1.293 265 T HN 0.033 nan 8.240 nan 0.000 0.554 266 E N -0.758 119.354 120.200 -0.147 0.000 2.338 266 E HA 0.002 4.352 4.350 -0.000 0.000 0.197 266 E C 0.015 176.585 176.600 -0.050 0.000 1.007 266 E CA 0.093 56.444 56.400 -0.082 0.000 0.849 266 E CB -0.501 29.170 29.700 -0.049 0.000 0.774 266 E HN 0.506 nan 8.360 nan 0.000 0.506 267 C N 2.881 122.154 119.300 -0.045 0.000 2.648 267 C HA 0.075 4.535 4.460 -0.000 0.000 0.415 267 C C 2.037 177.031 174.990 0.006 0.000 1.366 267 C CA 0.205 59.259 59.018 0.060 0.000 1.756 267 C CB 0.227 28.104 27.740 0.227 0.000 2.549 267 C HN 0.515 nan 8.230 nan 0.000 0.597 268 T N -0.461 114.103 114.554 0.016 0.000 3.055 268 T HA -0.003 4.347 4.350 -0.000 0.000 0.265 268 T C 0.037 174.454 174.700 -0.472 0.000 1.111 268 T CA 1.047 63.042 62.100 -0.176 0.000 1.118 268 T CB -0.131 68.651 68.868 -0.142 0.000 0.909 268 T HN 0.695 nan 8.240 nan 0.000 0.501 269 Y N -0.215 120.051 120.300 -0.058 0.000 2.477 269 Y HA 0.666 5.216 4.550 -0.000 0.000 0.347 269 Y C -0.912 174.821 175.900 -0.279 0.000 0.981 269 Y CA -2.016 55.893 58.100 -0.318 0.000 1.033 269 Y CB 1.964 40.117 38.460 -0.512 0.000 1.245 269 Y HN 0.119 nan 8.280 nan 0.000 0.455 270 F N 0.757 120.387 119.950 -0.533 0.000 2.704 270 F HA 0.370 4.897 4.527 -0.000 0.000 0.312 270 F C -1.111 174.659 175.800 -0.050 0.000 1.108 270 F CA -0.638 57.288 58.000 -0.124 0.000 1.005 270 F CB 1.592 40.577 39.000 -0.025 0.000 1.277 270 F HN 0.324 nan 8.300 nan 0.000 0.445 271 S N 3.091 118.703 115.700 -0.147 0.000 2.438 271 S HA 0.786 5.256 4.470 -0.000 0.000 0.293 271 S C -0.568 174.049 174.600 0.027 0.000 1.141 271 S CA 0.236 58.442 58.200 0.010 0.000 1.080 271 S CB 0.334 63.568 63.200 0.057 0.000 0.978 271 S HN 0.797 nan 8.310 nan 0.000 0.479 272 T N 2.954 117.600 114.554 0.155 0.000 2.865 272 T HA 0.655 5.005 4.350 -0.000 0.000 0.294 272 T C -3.281 171.499 174.700 0.133 0.000 1.119 272 T CA -2.270 59.932 62.100 0.171 0.000 1.007 272 T CB 1.038 70.036 68.868 0.218 0.000 1.225 272 T HN 0.282 nan 8.240 nan 0.000 0.515 273 P HA 0.371 nan 4.420 nan 0.000 0.267 273 P C -0.989 176.376 177.300 0.108 0.000 1.205 273 P CA -0.177 62.986 63.100 0.105 0.000 0.765 273 P CB 0.209 31.960 31.700 0.085 0.000 0.828 274 L N 3.203 124.498 121.223 0.119 0.000 2.365 274 L HA 0.455 4.795 4.340 -0.000 0.000 0.273 274 L C -0.169 176.754 176.870 0.089 0.000 1.000 274 L CA -1.242 53.670 54.840 0.121 0.000 0.819 274 L CB 1.792 43.966 42.059 0.191 0.000 1.284 274 L HN 0.195 nan 8.230 nan 0.000 0.418 275 L N 4.246 125.510 121.223 0.068 0.000 2.313 275 L HA 0.430 4.770 4.340 -0.000 0.000 0.282 275 L C -0.577 176.320 176.870 0.045 0.000 1.092 275 L CA 0.340 55.206 54.840 0.043 0.000 0.831 275 L CB 0.523 42.601 42.059 0.032 0.000 1.159 275 L HN 0.412 nan 8.230 nan 0.000 0.442 276 L N 5.123 126.356 121.223 0.017 0.000 2.360 276 L HA 0.874 5.214 4.340 -0.000 0.000 0.271 276 L C 0.693 177.561 176.870 -0.004 0.000 1.057 276 L CA -0.256 54.587 54.840 0.006 0.000 0.803 276 L CB 1.409 43.421 42.059 -0.078 0.000 1.207 276 L HN 0.795 nan 8.230 nan 0.000 0.445 277 G N 0.320 109.124 108.800 0.007 0.000 2.815 277 G HA2 0.283 4.243 3.960 -0.000 0.000 0.305 277 G HA3 0.283 4.243 3.960 -0.000 0.000 0.305 277 G C -0.151 174.751 174.900 0.003 0.000 1.277 277 G CA -0.506 44.594 45.100 0.001 0.000 0.795 277 G HN 0.519 nan 8.290 nan 0.000 0.528 278 K N -0.471 119.931 120.400 0.003 0.000 2.209 278 K HA -0.020 4.300 4.320 -0.000 0.000 0.204 278 K C 1.666 178.275 176.600 0.015 0.000 1.048 278 K CA 1.207 57.496 56.287 0.004 0.000 0.940 278 K CB 0.032 32.534 32.500 0.003 0.000 0.729 278 K HN 0.143 nan 8.250 nan 0.000 0.451 279 K N 0.127 120.539 120.400 0.021 0.000 2.493 279 K HA 0.290 4.610 4.320 -0.000 0.000 0.207 279 K C 0.634 177.265 176.600 0.052 0.000 1.033 279 K CA 0.209 56.511 56.287 0.025 0.000 1.161 279 K CB 0.071 32.577 32.500 0.009 0.000 0.873 279 K HN 0.568 nan 8.250 nan 0.000 0.491 280 G N 1.635 110.488 108.800 0.089 0.000 2.669 280 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.250 280 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.250 280 G C -0.092 174.931 174.900 0.206 0.000 1.247 280 G CA -0.331 44.897 45.100 0.212 0.000 0.958 280 G HN 0.408 nan 8.290 nan 0.000 0.559 281 I N 2.445 123.146 120.570 0.217 0.000 2.505 281 I HA 0.151 4.321 4.170 -0.000 0.000 0.287 281 I C 1.534 177.693 176.117 0.070 0.000 1.104 281 I CA -0.096 61.301 61.300 0.161 0.000 1.387 281 I CB 1.106 39.166 38.000 0.101 0.000 1.404 281 I HN 0.492 nan 8.210 nan 0.000 0.528 282 E N 5.256 125.492 120.200 0.060 0.000 2.060 282 E HA 0.052 4.402 4.350 -0.000 0.000 0.189 282 E C 0.441 177.056 176.600 0.025 0.000 0.974 282 E CA 0.974 57.393 56.400 0.031 0.000 0.808 282 E CB 0.337 30.052 29.700 0.024 0.000 0.768 282 E HN 0.488 nan 8.360 nan 0.000 0.453 283 K N 0.875 121.296 120.400 0.035 0.000 2.550 283 K HA 0.145 4.465 4.320 -0.000 0.000 0.252 283 K C -1.106 175.520 176.600 0.043 0.000 0.943 283 K CA -0.511 55.793 56.287 0.029 0.000 0.806 283 K CB 1.383 33.897 32.500 0.022 0.000 1.289 283 K HN -0.179 nan 8.250 nan 0.000 0.435 284 N N 4.992 123.713 118.700 0.036 0.000 2.420 284 N HA 0.099 4.839 4.740 -0.000 0.000 0.262 284 N C 0.644 176.180 175.510 0.043 0.000 1.144 284 N CA 0.075 53.154 53.050 0.047 0.000 0.952 284 N CB 0.678 39.185 38.487 0.033 0.000 1.081 284 N HN 0.630 nan 8.380 nan 0.000 0.480 285 L N 2.640 123.897 121.223 0.056 0.000 2.554 285 L HA 0.176 4.516 4.340 -0.000 0.000 0.226 285 L C 1.470 178.371 176.870 0.051 0.000 1.137 285 L CA 0.235 55.104 54.840 0.049 0.000 0.863 285 L CB -0.856 41.235 42.059 0.053 0.000 0.985 285 L HN 0.744 nan 8.230 nan 0.000 0.451 286 G N 0.445 109.283 108.800 0.063 0.000 2.741 286 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.222 286 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.222 286 G C 0.346 175.298 174.900 0.087 0.000 1.364 286 G CA -0.084 45.052 45.100 0.061 0.000 0.866 286 G HN 0.059 nan 8.290 nan 0.000 0.555 287 I N 1.714 122.330 120.570 0.076 0.000 2.400 287 I HA 0.321 4.491 4.170 -0.000 0.000 0.248 287 I C 2.089 178.249 176.117 0.072 0.000 1.109 287 I CA 1.835 63.194 61.300 0.098 0.000 1.425 287 I CB -0.744 37.306 38.000 0.083 0.000 1.094 287 I HN 1.957 nan 8.210 nan 0.000 0.425 288 G N 0.421 109.250 108.800 0.050 0.000 2.642 288 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.231 288 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.231 288 G C -0.037 174.888 174.900 0.041 0.000 1.338 288 G CA -0.211 44.914 45.100 0.043 0.000 0.883 288 G HN 0.493 nan 8.290 nan 0.000 0.570 289 K N -0.528 119.896 120.400 0.041 0.000 2.339 289 K HA 0.728 5.048 4.320 -0.000 0.000 0.286 289 K C 0.680 177.311 176.600 0.052 0.000 1.050 289 K CA 0.388 56.699 56.287 0.042 0.000 0.956 289 K CB 0.672 33.195 32.500 0.038 0.000 0.990 289 K HN 2.263 nan 8.250 nan 0.000 0.475 290 V N -0.471 119.474 119.914 0.052 0.000 2.960 290 V HA 0.806 4.926 4.120 -0.000 0.000 0.315 290 V C 0.393 176.528 176.094 0.069 0.000 1.087 290 V CA -0.368 61.969 62.300 0.063 0.000 0.982 290 V CB 1.518 33.375 31.823 0.055 0.000 1.039 290 V HN 1.088 nan 8.190 nan 0.000 0.437 291 S N 1.851 117.607 115.700 0.094 0.000 2.608 291 S HA 0.222 4.692 4.470 -0.000 0.000 0.261 291 S C 1.187 175.853 174.600 0.109 0.000 1.314 291 S CA 0.393 58.660 58.200 0.113 0.000 0.992 291 S CB 0.954 64.253 63.200 0.165 0.000 0.935 291 S HN 0.969 nan 8.310 nan 0.000 0.564 292 S N 0.356 116.125 115.700 0.116 0.000 2.359 292 S HA -0.095 4.375 4.470 -0.000 0.000 0.224 292 S C 1.299 175.983 174.600 0.140 0.000 1.035 292 S CA 1.531 59.795 58.200 0.107 0.000 1.018 292 S CB -0.863 62.396 63.200 0.100 0.000 0.876 292 S HN 0.695 nan 8.310 nan 0.000 0.448 293 F N 2.378 122.348 119.950 0.032 0.000 2.091 293 F HA -0.179 4.348 4.527 -0.000 0.000 0.299 293 F C 2.071 177.892 175.800 0.036 0.000 1.103 293 F CA 1.800 59.818 58.000 0.031 0.000 1.228 293 F CB -0.537 38.482 39.000 0.031 0.000 0.984 293 F HN 0.225 nan 8.300 nan 0.000 0.477 294 E N -0.397 119.745 120.200 -0.096 0.000 2.072 294 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 294 E C 2.253 178.792 176.600 -0.100 0.000 0.985 294 E CA 1.235 57.529 56.400 -0.176 0.000 0.801 294 E CB -0.363 29.329 29.700 -0.013 0.000 0.750 294 E HN 0.386 nan 8.360 nan 0.000 0.452 295 E N 0.750 120.935 120.200 -0.025 0.000 2.097 295 E HA -0.248 4.102 4.350 -0.000 0.000 0.196 295 E C 2.097 178.683 176.600 -0.024 0.000 1.000 295 E CA 1.635 58.031 56.400 -0.006 0.000 0.804 295 E CB -0.179 29.531 29.700 0.016 0.000 0.740 295 E HN 0.176 nan 8.360 nan 0.000 0.454 296 K N -0.678 119.697 120.400 -0.042 0.000 2.057 296 K HA 0.018 4.338 4.320 -0.000 0.000 0.206 296 K C 2.453 179.007 176.600 -0.076 0.000 1.050 296 K CA 1.618 57.882 56.287 -0.039 0.000 0.935 296 K CB -0.609 31.884 32.500 -0.011 0.000 0.715 296 K HN 0.564 nan 8.250 nan 0.000 0.439 297 M N -0.282 119.217 119.600 -0.169 0.000 2.108 297 M HA -0.104 4.376 4.480 -0.000 0.000 0.261 297 M C 2.263 178.532 176.300 -0.052 0.000 1.066 297 M CA 2.023 57.227 55.300 -0.160 0.000 1.107 297 M CB -0.526 31.904 32.600 -0.283 0.000 1.356 297 M HN 0.216 nan 8.290 nan 0.000 0.406 298 I N -0.756 119.806 120.570 -0.014 0.000 2.179 298 I HA -0.303 3.867 4.170 -0.000 0.000 0.242 298 I C 2.762 178.917 176.117 0.064 0.000 1.088 298 I CA 1.368 62.715 61.300 0.078 0.000 1.357 298 I CB -0.500 37.559 38.000 0.098 0.000 1.051 298 I HN 0.316 nan 8.210 nan 0.000 0.409 299 S N 0.734 116.448 115.700 0.023 0.000 2.359 299 S HA -0.253 4.217 4.470 -0.000 0.000 0.223 299 S C 1.739 176.352 174.600 0.020 0.000 1.039 299 S CA 2.131 60.342 58.200 0.017 0.000 1.042 299 S CB -0.345 62.858 63.200 0.005 0.000 0.915 299 S HN 0.383 nan 8.310 nan 0.000 0.439 300 D N 1.121 121.526 120.400 0.008 0.000 2.219 300 D HA 0.064 4.704 4.640 -0.000 0.000 0.205 300 D C 2.072 178.382 176.300 0.017 0.000 0.970 300 D CA 1.134 55.138 54.000 0.006 0.000 0.851 300 D CB -0.543 40.252 40.800 -0.008 0.000 0.943 300 D HN 0.515 nan 8.370 nan 0.000 0.488 301 A N 0.386 123.225 122.820 0.032 0.000 2.014 301 A HA -0.040 4.280 4.320 -0.000 0.000 0.218 301 A C 2.277 179.911 177.584 0.083 0.000 1.163 301 A CA 0.345 52.412 52.037 0.050 0.000 0.652 301 A CB -0.484 18.555 19.000 0.065 0.000 0.808 301 A HN 0.152 nan 8.150 nan 0.000 0.449 302 I N 0.088 120.715 120.570 0.095 0.000 2.163 302 I HA -0.189 3.981 4.170 -0.000 0.000 0.243 302 I C -0.513 175.654 176.117 0.083 0.000 1.085 302 I CA 1.474 62.841 61.300 0.111 0.000 1.347 302 I CB -1.031 37.014 38.000 0.076 0.000 1.044 302 I HN 0.202 nan 8.210 nan 0.000 0.408 303 P HA -0.248 nan 4.420 nan 0.000 0.215 303 P C 1.489 178.812 177.300 0.037 0.000 1.163 303 P CA 1.623 64.746 63.100 0.037 0.000 0.894 303 P CB -0.052 31.662 31.700 0.022 0.000 0.791 304 E N -0.483 119.735 120.200 0.030 0.000 2.058 304 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 304 E C 1.994 178.616 176.600 0.036 0.000 0.997 304 E CA 1.029 57.439 56.400 0.016 0.000 0.801 304 E CB -0.569 29.130 29.700 -0.001 0.000 0.746 304 E HN 0.119 nan 8.360 nan 0.000 0.450 305 L N 0.485 121.756 121.223 0.079 0.000 2.017 305 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 305 L C 2.647 179.608 176.870 0.152 0.000 1.073 305 L CA 1.530 56.454 54.840 0.140 0.000 0.745 305 L CB -0.341 41.861 42.059 0.238 0.000 0.894 305 L HN 0.097 nan 8.230 nan 0.000 0.432 306 K N -0.116 120.360 120.400 0.127 0.000 2.063 306 K HA -0.166 4.154 4.320 -0.000 0.000 0.208 306 K C 2.181 178.825 176.600 0.073 0.000 1.048 306 K CA 1.413 57.766 56.287 0.109 0.000 0.928 306 K CB -0.281 32.267 32.500 0.079 0.000 0.713 306 K HN 0.301 nan 8.250 nan 0.000 0.442 307 A N 0.901 123.745 122.820 0.041 0.000 1.930 307 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 307 A C 2.205 179.779 177.584 -0.016 0.000 1.175 307 A CA 1.692 53.732 52.037 0.005 0.000 0.627 307 A CB -0.429 18.563 19.000 -0.014 0.000 0.815 307 A HN 0.155 nan 8.150 nan 0.000 0.443 308 S N -0.283 115.416 115.700 -0.002 0.000 2.383 308 S HA -0.069 4.401 4.470 -0.000 0.000 0.227 308 S C 1.794 176.407 174.600 0.022 0.000 1.026 308 S CA 1.293 59.480 58.200 -0.023 0.000 0.981 308 S CB -0.445 62.746 63.200 -0.015 0.000 0.818 308 S HN 0.544 nan 8.310 nan 0.000 0.472 309 I N 1.379 122.002 120.570 0.088 0.000 2.142 309 I HA -0.229 3.941 4.170 -0.000 0.000 0.240 309 I C 2.651 178.815 176.117 0.077 0.000 1.078 309 I CA 1.265 62.632 61.300 0.110 0.000 1.343 309 I CB -0.394 37.740 38.000 0.224 0.000 1.046 309 I HN 0.190 nan 8.210 nan 0.000 0.405 310 K N 1.130 121.570 120.400 0.067 0.000 2.063 310 K HA -0.252 4.068 4.320 -0.000 0.000 0.208 310 K C 2.137 178.755 176.600 0.030 0.000 1.048 310 K CA 1.935 58.251 56.287 0.049 0.000 0.928 310 K CB -0.447 32.073 32.500 0.032 0.000 0.713 310 K HN 0.361 nan 8.250 nan 0.000 0.442 311 K N -0.881 119.502 120.400 -0.029 0.000 2.032 311 K HA -0.115 4.205 4.320 -0.000 0.000 0.209 311 K C 2.266 178.904 176.600 0.062 0.000 1.048 311 K CA 1.864 58.079 56.287 -0.120 0.000 0.927 311 K CB -0.860 31.415 32.500 -0.374 0.000 0.712 311 K HN 0.446 nan 8.250 nan 0.000 0.441 312 G N 0.759 109.649 108.800 0.149 0.000 2.421 312 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.216 312 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.216 312 G C 1.143 176.206 174.900 0.272 0.000 1.171 312 G CA 0.993 46.281 45.100 0.313 0.000 0.775 312 G HN 0.439 nan 8.290 nan 0.000 0.543 313 E N 0.588 120.878 120.200 0.151 0.000 2.058 313 E HA -0.131 4.219 4.350 -0.000 0.000 0.194 313 E C 2.190 178.864 176.600 0.122 0.000 0.997 313 E CA 1.208 57.677 56.400 0.115 0.000 0.801 313 E CB -0.094 29.657 29.700 0.085 0.000 0.746 313 E HN 0.275 nan 8.360 nan 0.000 0.450 314 D N 0.217 120.694 120.400 0.128 0.000 2.144 314 D HA -0.165 4.475 4.640 -0.000 0.000 0.199 314 D C 1.625 178.015 176.300 0.151 0.000 0.984 314 D CA 0.697 54.763 54.000 0.109 0.000 0.834 314 D CB -0.337 40.513 40.800 0.085 0.000 0.955 314 D HN 0.111 nan 8.370 nan 0.000 0.465 315 F N 1.409 121.441 119.950 0.136 0.000 2.102 315 F HA -0.201 4.326 4.527 -0.000 0.000 0.298 315 F C 2.080 177.929 175.800 0.082 0.000 1.105 315 F CA 1.037 59.133 58.000 0.159 0.000 1.239 315 F CB -0.262 38.911 39.000 0.289 0.000 0.991 315 F HN -0.203 nan 8.300 nan 0.000 0.474 316 V N 0.301 120.200 119.914 -0.024 0.000 2.626 316 V HA -0.257 3.863 4.120 -0.000 0.000 0.252 316 V C 2.310 178.309 176.094 -0.160 0.000 1.067 316 V CA 1.908 64.122 62.300 -0.144 0.000 1.081 316 V CB -0.983 30.863 31.823 0.037 0.000 0.686 316 V HN 0.239 nan 8.190 nan 0.000 0.468 317 K N 0.153 120.498 120.400 -0.090 0.000 2.209 317 K HA -0.151 4.168 4.320 -0.000 0.000 0.204 317 K C 2.248 178.778 176.600 -0.117 0.000 1.048 317 K CA 1.468 57.710 56.287 -0.075 0.000 0.940 317 K CB -1.055 31.428 32.500 -0.028 0.000 0.729 317 K HN 0.928 nan 8.250 nan 0.000 0.451 318 T N -1.359 113.078 114.554 -0.195 0.000 3.113 318 T HA 0.177 4.527 4.350 -0.000 0.000 0.256 318 T C 0.936 175.503 174.700 -0.222 0.000 1.131 318 T CA 0.089 62.075 62.100 -0.191 0.000 1.074 318 T CB -0.454 68.296 68.868 -0.197 0.000 0.944 318 T HN 0.127 nan 8.240 nan 0.000 0.516 319 L N 0.000 121.063 121.223 -0.267 0.000 2.949 319 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 319 L CA 0.000 54.712 54.840 -0.214 0.000 0.813 319 L CB 0.000 41.929 42.059 -0.217 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502