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 1ib4_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATTcTFSGSN GASSASKSKT ScSTIVLSNV AVPSGTTLDL TKLNDGTHVI DATA SEQUENCE FSGETTFGYK EWSGPLISVS GSDLTITGAS GHSINGDGSR WWDGEGGNGG DATA SEQUENCE KTKPKFFAAH SLTNSVISGL KIVNSPVQVF SVAGSDYLTL KDITIDNSDG DATA SEQUENCE DDNGGHNTDA FDIGTSTYVT ISGATVYNQD DcVAVNSGEN IYFSGGYcSG DATA SEQUENCE GHGLSIGSVG GRSDNTVKNV TFVDSTIINS DNGVRIKTNI DTTGSVSDVT DATA SEQUENCE YKDITLTSIA KYGIVVQQNY GDTSSTPTTG VPITDFVLDN VHGSVVSSGT DATA SEQUENCE NILIScGSGS cSDWTWTDVS VSGGKTSSKc TNVPSGASc 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.566 177.584 -0.029 0.000 1.274 1 A CA 0.000 52.021 52.037 -0.027 0.000 0.836 1 A CB 0.000 18.976 19.000 -0.040 0.000 0.831 2 T N -0.049 114.493 114.554 -0.021 0.000 2.900 2 T HA 0.641 4.991 4.350 -0.001 0.000 0.307 2 T C 0.236 174.917 174.700 -0.033 0.000 1.065 2 T CA 0.363 62.450 62.100 -0.022 0.000 1.105 2 T CB 0.907 69.771 68.868 -0.007 0.000 0.979 2 T HN 0.804 nan 8.240 nan 0.000 0.544 3 T N 1.581 116.107 114.554 -0.048 0.000 2.921 3 T HA 0.555 4.905 4.350 -0.001 0.000 0.297 3 T C -0.749 173.883 174.700 -0.114 0.000 1.013 3 T CA -0.683 61.377 62.100 -0.067 0.000 0.990 3 T CB 0.796 69.621 68.868 -0.070 0.000 1.023 3 T HN 0.973 nan 8.240 nan 0.000 0.447 4 c N 2.366 120.867 118.600 -0.166 0.000 2.498 4 c HA 0.812 5.382 4.570 -0.001 0.000 0.316 4 c C 0.288 174.024 174.090 -0.591 0.000 1.209 4 c CA -0.830 55.267 56.329 -0.387 0.000 1.518 4 c CB 1.425 43.694 42.510 -0.401 0.000 2.147 4 c HN 0.893 nan 8.230 nan 0.000 0.483 5 T N 2.730 116.863 114.554 -0.701 0.000 2.792 5 T HA 0.662 5.011 4.350 -0.001 0.000 0.280 5 T C -0.875 173.371 174.700 -0.757 0.000 0.990 5 T CA -0.040 61.722 62.100 -0.564 0.000 0.960 5 T CB 0.364 69.076 68.868 -0.261 0.000 0.939 5 T HN 0.425 nan 8.240 nan 0.000 0.439 6 F N 1.804 121.734 119.950 -0.033 0.000 2.520 6 F HA 0.712 5.239 4.527 -0.000 0.000 0.322 6 F C 0.708 176.491 175.800 -0.028 0.000 1.103 6 F CA -0.870 57.112 58.000 -0.031 0.000 0.926 6 F CB 1.982 40.960 39.000 -0.038 0.000 1.154 6 F HN 0.593 nan 8.300 nan 0.000 0.453 7 S N 0.616 116.398 115.700 0.138 0.000 2.607 7 S HA 0.921 5.390 4.470 -0.001 0.000 0.273 7 S C -0.206 174.426 174.600 0.055 0.000 1.148 7 S CA -0.419 57.825 58.200 0.072 0.000 0.833 7 S CB 1.410 64.632 63.200 0.036 0.000 1.130 7 S HN 1.750 nan 8.310 nan 0.000 0.470 8 G N 1.521 110.341 108.800 0.033 0.000 2.539 8 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.256 8 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.256 8 G C 0.669 175.572 174.900 0.006 0.000 1.233 8 G CA 0.209 45.319 45.100 0.017 0.000 0.936 8 G HN 1.561 nan 8.290 nan 0.000 0.571 9 S N 0.206 115.907 115.700 0.002 0.000 2.503 9 S HA 0.098 4.568 4.470 -0.001 0.000 0.217 9 S C 1.516 176.111 174.600 -0.010 0.000 0.999 9 S CA 1.116 59.311 58.200 -0.009 0.000 0.914 9 S CB 0.104 63.299 63.200 -0.008 0.000 0.782 9 S HN 0.544 nan 8.310 nan 0.000 0.520 10 N N 0.603 119.303 118.700 0.001 0.000 2.204 10 N HA 0.236 4.975 4.740 -0.001 0.000 0.219 10 N C 1.472 176.984 175.510 0.003 0.000 1.151 10 N CA 0.142 53.191 53.050 -0.003 0.000 0.867 10 N CB 0.360 38.849 38.487 0.004 0.000 1.043 10 N HN 0.325 nan 8.380 nan 0.000 0.516 11 G N 0.247 109.058 108.800 0.019 0.000 2.418 11 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.217 11 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.217 11 G C 1.589 176.444 174.900 -0.074 0.000 1.158 11 G CA 0.880 46.009 45.100 0.048 0.000 0.771 11 G HN 0.349 nan 8.290 nan 0.000 0.545 12 A N 0.609 123.387 122.820 -0.070 0.000 1.883 12 A HA -0.063 4.257 4.320 -0.001 0.000 0.217 12 A C 2.636 180.136 177.584 -0.141 0.000 1.186 12 A CA 2.403 54.381 52.037 -0.097 0.000 0.624 12 A CB -0.941 18.031 19.000 -0.047 0.000 0.822 12 A HN 0.403 nan 8.150 nan 0.000 0.444 13 S N -0.418 115.218 115.700 -0.106 0.000 2.351 13 S HA -0.151 4.319 4.470 -0.001 0.000 0.220 13 S C 2.305 176.811 174.600 -0.157 0.000 1.035 13 S CA 1.999 60.137 58.200 -0.103 0.000 1.031 13 S CB -0.442 62.721 63.200 -0.063 0.000 0.928 13 S HN 0.622 nan 8.310 nan 0.000 0.433 14 S N 1.597 117.194 115.700 -0.173 0.000 2.368 14 S HA -0.030 4.439 4.470 -0.001 0.000 0.225 14 S C 2.204 176.441 174.600 -0.605 0.000 1.030 14 S CA 1.060 59.125 58.200 -0.226 0.000 0.999 14 S CB -0.775 62.416 63.200 -0.014 0.000 0.844 14 S HN 0.686 nan 8.310 nan 0.000 0.459 15 A N 1.381 123.640 122.820 -0.936 0.000 1.865 15 A HA -0.152 4.168 4.320 -0.001 0.000 0.217 15 A C 2.325 179.608 177.584 -0.501 0.000 1.191 15 A CA 2.143 53.499 52.037 -1.136 0.000 0.623 15 A CB -1.230 17.334 19.000 -0.727 0.000 0.826 15 A HN 0.505 nan 8.150 nan 0.000 0.444 16 S N -0.816 114.702 115.700 -0.302 0.000 2.419 16 S HA -0.168 4.302 4.470 -0.001 0.000 0.233 16 S C 2.021 176.544 174.600 -0.130 0.000 1.016 16 S CA 1.839 59.941 58.200 -0.164 0.000 0.974 16 S CB -0.290 62.845 63.200 -0.109 0.000 0.786 16 S HN 0.605 nan 8.310 nan 0.000 0.492 17 K N -0.189 120.122 120.400 -0.148 0.000 2.243 17 K HA 0.160 4.480 4.320 -0.001 0.000 0.201 17 K C 1.018 177.580 176.600 -0.064 0.000 1.051 17 K CA 1.135 57.370 56.287 -0.086 0.000 0.970 17 K CB 0.012 32.470 32.500 -0.070 0.000 0.755 17 K HN 0.344 nan 8.250 nan 0.000 0.465 18 S N 0.570 116.211 115.700 -0.098 0.000 2.603 18 S HA 0.052 4.522 4.470 -0.001 0.000 0.232 18 S C 0.854 175.477 174.600 0.038 0.000 1.016 18 S CA -0.414 57.791 58.200 0.009 0.000 0.976 18 S CB 0.647 63.922 63.200 0.125 0.000 0.921 18 S HN 0.351 nan 8.310 nan 0.000 0.516 19 K N 1.957 122.342 120.400 -0.026 0.000 2.218 19 K HA -0.133 4.186 4.320 -0.001 0.000 0.205 19 K C 1.380 178.007 176.600 0.046 0.000 1.046 19 K CA 1.916 58.214 56.287 0.018 0.000 0.933 19 K CB -1.006 31.479 32.500 -0.026 0.000 0.728 19 K HN 0.378 nan 8.250 nan 0.000 0.454 20 T N -2.513 112.061 114.554 0.033 0.000 3.188 20 T HA 0.202 4.551 4.350 -0.001 0.000 0.250 20 T C 1.059 175.784 174.700 0.042 0.000 1.077 20 T CA -0.145 61.976 62.100 0.036 0.000 0.967 20 T CB 0.367 69.250 68.868 0.025 0.000 1.006 20 T HN 0.110 nan 8.240 nan 0.000 0.552 21 S N 0.199 115.932 115.700 0.056 0.000 2.603 21 S HA 0.315 4.785 4.470 -0.001 0.000 0.232 21 S C 0.200 174.837 174.600 0.061 0.000 1.016 21 S CA -0.596 57.636 58.200 0.053 0.000 0.976 21 S CB 0.117 63.350 63.200 0.055 0.000 0.921 21 S HN 0.618 nan 8.310 nan 0.000 0.516 22 c N 1.864 120.510 118.600 0.077 0.000 2.322 22 c HA 0.442 5.011 4.570 -0.001 0.000 0.324 22 c C 1.728 175.856 174.090 0.063 0.000 1.249 22 c CA -0.709 55.666 56.329 0.077 0.000 1.453 22 c CB 0.759 43.352 42.510 0.138 0.000 2.145 22 c HN 0.393 nan 8.230 nan 0.000 0.466 23 S N 1.189 116.911 115.700 0.037 0.000 2.406 23 S HA -0.045 4.425 4.470 -0.001 0.000 0.228 23 S C 0.759 175.391 174.600 0.053 0.000 1.020 23 S CA 1.037 59.260 58.200 0.037 0.000 0.965 23 S CB -0.016 63.183 63.200 -0.001 0.000 0.798 23 S HN 0.872 nan 8.310 nan 0.000 0.488 24 T N 2.191 116.763 114.554 0.030 0.000 2.879 24 T HA 0.608 4.958 4.350 -0.001 0.000 0.290 24 T C -0.622 174.101 174.700 0.039 0.000 0.993 24 T CA -0.529 61.596 62.100 0.041 0.000 0.975 24 T CB 1.569 70.426 68.868 -0.019 0.000 0.981 24 T HN 0.333 nan 8.240 nan 0.000 0.439 25 I N 1.466 122.080 120.570 0.074 0.000 2.389 25 I HA 0.798 4.967 4.170 -0.001 0.000 0.288 25 I C -1.191 174.940 176.117 0.024 0.000 0.999 25 I CA -0.886 60.470 61.300 0.093 0.000 1.129 25 I CB 1.243 39.390 38.000 0.244 0.000 1.288 25 I HN 0.290 nan 8.210 nan 0.000 0.444 26 V N 7.756 127.648 119.914 -0.037 0.000 2.370 26 V HA 0.369 4.488 4.120 -0.001 0.000 0.283 26 V C 0.146 176.223 176.094 -0.029 0.000 1.023 26 V CA -0.504 61.765 62.300 -0.053 0.000 0.857 26 V CB 1.255 33.039 31.823 -0.065 0.000 0.985 26 V HN 0.613 nan 8.190 nan 0.000 0.443 27 L N 4.238 125.425 121.223 -0.060 0.000 2.264 27 L HA 0.475 4.815 4.340 -0.001 0.000 0.287 27 L C 0.344 177.231 176.870 0.028 0.000 1.039 27 L CA 0.143 54.968 54.840 -0.024 0.000 0.829 27 L CB 1.343 43.288 42.059 -0.191 0.000 1.211 27 L HN 0.597 nan 8.230 nan 0.000 0.427 28 S N 3.889 119.619 115.700 0.049 0.000 2.498 28 S HA 0.294 4.763 4.470 -0.001 0.000 0.324 28 S C 0.312 174.951 174.600 0.065 0.000 1.071 28 S CA -0.531 57.705 58.200 0.060 0.000 1.113 28 S CB 0.099 63.318 63.200 0.032 0.000 0.976 28 S HN 0.748 nan 8.310 nan 0.000 0.462 29 N N 1.858 120.608 118.700 0.083 0.000 2.727 29 N HA -0.133 4.606 4.740 -0.001 0.000 0.249 29 N C -0.499 175.032 175.510 0.036 0.000 1.048 29 N CA 0.523 53.609 53.050 0.060 0.000 0.714 29 N CB -1.405 37.109 38.487 0.045 0.000 0.959 29 N HN 0.389 nan 8.380 nan 0.000 0.544 30 V N 0.471 120.407 119.914 0.037 0.000 2.555 30 V HA 0.443 4.562 4.120 -0.001 0.000 0.286 30 V C 0.900 176.952 176.094 -0.070 0.000 1.044 30 V CA -0.285 62.015 62.300 0.001 0.000 1.026 30 V CB 1.444 33.276 31.823 0.015 0.000 0.981 30 V HN 0.404 nan 8.190 nan 0.000 0.480 31 A N 5.797 128.574 122.820 -0.072 0.000 2.277 31 A HA 0.649 4.969 4.320 -0.001 0.000 0.318 31 A C -0.463 177.055 177.584 -0.111 0.000 1.339 31 A CA -0.485 51.486 52.037 -0.110 0.000 0.875 31 A CB 0.655 19.624 19.000 -0.052 0.000 1.158 31 A HN 0.643 nan 8.150 nan 0.000 0.514 32 V N 4.993 124.788 119.914 -0.197 0.000 2.470 32 V HA 0.167 4.286 4.120 -0.001 0.000 0.276 32 V C -1.989 174.113 176.094 0.013 0.000 1.040 32 V CA -1.185 61.067 62.300 -0.080 0.000 1.008 32 V CB 0.493 32.291 31.823 -0.042 0.000 0.990 32 V HN 0.727 nan 8.190 nan 0.000 0.477 33 P HA 0.032 nan 4.420 nan 0.000 0.265 33 P C 0.148 177.439 177.300 -0.015 0.000 1.187 33 P CA 0.110 63.200 63.100 -0.017 0.000 0.766 33 P CB 0.253 31.923 31.700 -0.050 0.000 0.820 34 S N 1.591 117.273 115.700 -0.030 0.000 2.558 34 S HA 0.309 4.778 4.470 -0.001 0.000 0.288 34 S C 1.345 175.760 174.600 -0.308 0.000 1.318 34 S CA 0.237 58.395 58.200 -0.070 0.000 1.056 34 S CB -0.538 62.622 63.200 -0.066 0.000 0.853 34 S HN 1.012 nan 8.310 nan 0.000 0.505 35 G N 1.301 109.723 108.800 -0.631 0.000 2.155 35 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.257 35 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.257 35 G C 0.244 174.241 174.900 -1.505 0.000 0.983 35 G CA 0.688 44.875 45.100 -1.523 0.000 0.676 35 G HN 1.810 nan 8.290 nan 0.000 0.528 36 T N -2.824 111.302 114.554 -0.715 0.000 2.930 36 T HA 0.731 5.081 4.350 -0.001 0.000 0.290 36 T C -0.218 174.550 174.700 0.113 0.000 1.052 36 T CA 0.211 62.110 62.100 -0.335 0.000 1.017 36 T CB 2.531 71.305 68.868 -0.156 0.000 1.137 36 T HN 0.307 nan 8.240 nan 0.000 0.511 37 T N 2.339 117.014 114.554 0.201 0.000 2.795 37 T HA 0.418 4.768 4.350 -0.001 0.000 0.282 37 T C 0.008 174.790 174.700 0.136 0.000 0.980 37 T CA -0.684 61.567 62.100 0.252 0.000 1.012 37 T CB 0.766 69.751 68.868 0.194 0.000 0.936 37 T HN 0.639 nan 8.240 nan 0.000 0.457 38 L N 3.865 125.181 121.223 0.156 0.000 2.515 38 L HA 0.123 4.462 4.340 -0.001 0.000 0.281 38 L C 0.086 176.974 176.870 0.029 0.000 1.131 38 L CA -0.119 54.780 54.840 0.099 0.000 0.905 38 L CB 0.049 42.214 42.059 0.176 0.000 1.246 38 L HN 0.595 nan 8.230 nan 0.000 0.463 39 D N 5.113 125.514 120.400 0.002 0.000 2.422 39 D HA 0.090 4.729 4.640 -0.001 0.000 0.227 39 D C 0.262 176.547 176.300 -0.027 0.000 1.190 39 D CA -0.272 53.721 54.000 -0.012 0.000 0.905 39 D CB 1.126 41.920 40.800 -0.011 0.000 1.034 39 D HN 0.347 nan 8.370 nan 0.000 0.507 40 L N 3.266 124.479 121.223 -0.016 0.000 2.818 40 L HA 0.171 4.510 4.340 -0.001 0.000 0.243 40 L C 0.787 177.668 176.870 0.019 0.000 1.185 40 L CA 0.022 54.861 54.840 -0.001 0.000 0.988 40 L CB -0.143 41.929 42.059 0.021 0.000 1.292 40 L HN 0.231 nan 8.230 nan 0.000 0.519 41 T N 1.078 115.639 114.554 0.011 0.000 2.930 41 T HA 0.103 4.452 4.350 -0.001 0.000 0.306 41 T C 0.686 175.404 174.700 0.031 0.000 1.045 41 T CA 0.038 62.153 62.100 0.026 0.000 1.134 41 T CB 0.428 69.308 68.868 0.019 0.000 0.961 41 T HN 0.094 nan 8.240 nan 0.000 0.545 42 K N 1.776 122.202 120.400 0.044 0.000 3.096 42 K HA -0.138 4.182 4.320 -0.001 0.000 0.266 42 K C -0.061 176.562 176.600 0.039 0.000 1.043 42 K CA 0.253 56.564 56.287 0.041 0.000 0.758 42 K CB -1.814 30.706 32.500 0.032 0.000 1.260 42 K HN 0.600 nan 8.250 nan 0.000 0.481 43 L N 0.745 121.996 121.223 0.047 0.000 2.473 43 L HA 0.077 4.417 4.340 -0.001 0.000 0.268 43 L C 1.265 178.164 176.870 0.049 0.000 1.215 43 L CA -0.313 54.556 54.840 0.048 0.000 0.823 43 L CB 0.210 42.306 42.059 0.060 0.000 1.099 43 L HN 0.089 nan 8.230 nan 0.000 0.483 44 N N 0.900 119.629 118.700 0.049 0.000 2.492 44 N HA -0.018 4.722 4.740 -0.001 0.000 0.260 44 N C -0.540 175.002 175.510 0.053 0.000 1.215 44 N CA -0.156 52.922 53.050 0.047 0.000 0.923 44 N CB 0.316 38.830 38.487 0.045 0.000 1.092 44 N HN 0.504 nan 8.380 nan 0.000 0.448 45 D N 0.095 120.523 120.400 0.046 0.000 2.586 45 D HA 0.150 4.790 4.640 -0.001 0.000 0.234 45 D C 1.167 177.501 176.300 0.056 0.000 1.132 45 D CA 1.686 55.713 54.000 0.045 0.000 0.860 45 D CB 0.044 40.865 40.800 0.035 0.000 1.159 45 D HN 0.699 nan 8.370 nan 0.000 0.490 46 G N 2.420 111.256 108.800 0.060 0.000 2.176 46 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.253 46 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.253 46 G C 0.606 175.598 174.900 0.153 0.000 0.979 46 G CA 0.244 45.398 45.100 0.090 0.000 0.641 46 G HN 0.702 nan 8.290 nan 0.000 0.530 47 T N 1.965 116.592 114.554 0.122 0.000 2.946 47 T HA 0.343 4.693 4.350 -0.001 0.000 0.311 47 T C 0.229 175.035 174.700 0.176 0.000 1.063 47 T CA 0.385 62.581 62.100 0.160 0.000 1.139 47 T CB 0.372 69.303 68.868 0.106 0.000 0.994 47 T HN 0.378 nan 8.240 nan 0.000 0.547 48 H N 0.917 120.013 119.070 0.042 0.000 2.459 48 H HA 0.501 5.057 4.556 -0.001 0.000 0.332 48 H C -0.708 174.644 175.328 0.040 0.000 1.094 48 H CA -0.765 55.309 56.048 0.044 0.000 1.224 48 H CB 1.421 31.201 29.762 0.031 0.000 1.449 48 H HN 0.239 nan 8.280 nan 0.000 0.484 49 V N 5.866 125.857 119.914 0.130 0.000 2.487 49 V HA 0.309 4.429 4.120 -0.001 0.000 0.298 49 V C 0.055 176.182 176.094 0.054 0.000 1.028 49 V CA -0.596 61.741 62.300 0.062 0.000 0.860 49 V CB 1.700 33.551 31.823 0.046 0.000 0.991 49 V HN 0.583 nan 8.190 nan 0.000 0.427 50 I N 4.602 125.164 120.570 -0.014 0.000 2.389 50 I HA 0.454 4.624 4.170 -0.001 0.000 0.288 50 I C -0.896 175.176 176.117 -0.074 0.000 0.999 50 I CA -0.302 61.005 61.300 0.012 0.000 1.129 50 I CB 1.658 39.675 38.000 0.029 0.000 1.288 50 I HN 0.393 nan 8.210 nan 0.000 0.444 51 F N 4.431 124.376 119.950 -0.008 0.000 2.411 51 F HA 0.401 4.928 4.527 -0.001 0.000 0.355 51 F C 0.766 176.560 175.800 -0.010 0.000 1.117 51 F CA 0.237 58.243 58.000 0.010 0.000 1.139 51 F CB 1.430 40.436 39.000 0.010 0.000 1.120 51 F HN 0.362 nan 8.300 nan 0.000 0.493 52 S N 2.212 118.045 115.700 0.222 0.000 2.568 52 S HA 0.766 5.236 4.470 -0.001 0.000 0.293 52 S C 0.242 174.972 174.600 0.217 0.000 1.089 52 S CA 0.100 58.416 58.200 0.193 0.000 0.945 52 S CB 1.214 64.475 63.200 0.101 0.000 1.077 52 S HN 1.201 nan 8.310 nan 0.000 0.485 53 G N 2.663 111.578 108.800 0.191 0.000 2.581 53 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.291 53 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.291 53 G C -0.340 174.663 174.900 0.171 0.000 1.277 53 G CA 0.599 45.788 45.100 0.149 0.000 0.959 53 G HN 0.917 nan 8.290 nan 0.000 0.554 54 E N -0.042 120.232 120.200 0.124 0.000 2.145 54 E HA 0.560 4.909 4.350 -0.001 0.000 0.270 54 E C -0.497 176.169 176.600 0.110 0.000 0.906 54 E CA -0.364 56.106 56.400 0.117 0.000 0.761 54 E CB 0.863 30.608 29.700 0.075 0.000 1.116 54 E HN 0.442 nan 8.360 nan 0.000 0.408 55 T N 3.465 118.107 114.554 0.147 0.000 2.806 55 T HA 0.361 4.710 4.350 -0.001 0.000 0.290 55 T C -0.172 174.483 174.700 -0.076 0.000 0.966 55 T CA -0.424 61.712 62.100 0.060 0.000 1.060 55 T CB 1.162 70.152 68.868 0.202 0.000 0.927 55 T HN 0.593 nan 8.240 nan 0.000 0.485 56 T N 0.186 114.558 114.554 -0.304 0.000 2.901 56 T HA 0.817 5.167 4.350 -0.001 0.000 0.293 56 T C -1.148 173.172 174.700 -0.632 0.000 1.084 56 T CA -0.874 61.076 62.100 -0.250 0.000 1.008 56 T CB 1.187 70.034 68.868 -0.035 0.000 1.170 56 T HN 0.336 nan 8.240 nan 0.000 0.509 57 F N -0.359 119.661 119.950 0.117 0.000 2.565 57 F HA 0.670 5.197 4.527 -0.000 0.000 0.313 57 F C 0.935 176.828 175.800 0.156 0.000 1.091 57 F CA -0.943 57.130 58.000 0.122 0.000 0.915 57 F CB 2.050 41.115 39.000 0.108 0.000 1.208 57 F HN 1.030 nan 8.300 nan 0.000 0.453 58 G N 0.517 109.481 108.800 0.273 0.000 2.527 58 G HA2 0.180 4.140 3.960 -0.001 0.000 0.248 58 G HA3 0.180 4.140 3.960 -0.001 0.000 0.248 58 G C -1.709 173.358 174.900 0.278 0.000 1.231 58 G CA -0.188 45.030 45.100 0.196 0.000 0.838 58 G HN 0.637 nan 8.290 nan 0.000 0.570 59 Y N 1.215 121.534 120.300 0.032 0.000 2.336 59 Y HA 0.569 5.118 4.550 -0.001 0.000 0.335 59 Y C 0.274 176.159 175.900 -0.025 0.000 1.046 59 Y CA -0.457 57.573 58.100 -0.117 0.000 1.198 59 Y CB 0.815 39.043 38.460 -0.386 0.000 1.182 59 Y HN 0.513 nan 8.280 nan 0.000 0.502 60 K N 4.592 124.622 120.400 -0.617 0.000 2.598 60 K HA 0.175 4.494 4.320 -0.001 0.000 0.271 60 K C -1.541 175.048 176.600 -0.018 0.000 0.947 60 K CA -0.633 55.340 56.287 -0.523 0.000 0.854 60 K CB 1.378 33.738 32.500 -0.234 0.000 1.401 60 K HN 0.770 nan 8.250 nan 0.000 0.415 61 E N 4.377 124.537 120.200 -0.067 0.000 2.081 61 E HA 0.075 4.425 4.350 -0.001 0.000 0.270 61 E C -0.577 176.228 176.600 0.340 0.000 1.180 61 E CA 0.156 56.701 56.400 0.241 0.000 0.926 61 E CB 0.292 30.071 29.700 0.132 0.000 1.035 61 E HN 0.360 nan 8.360 nan 0.000 0.418 62 W N 0.640 121.965 121.300 0.041 0.000 2.962 62 W HA 0.318 4.978 4.660 -0.001 0.000 0.405 62 W C -0.454 176.025 176.519 -0.067 0.000 1.121 62 W CA -1.168 56.165 57.345 -0.020 0.000 1.164 62 W CB 0.281 29.720 29.460 -0.035 0.000 1.489 62 W HN 0.011 nan 8.180 nan 0.000 0.599 63 S N 0.215 115.745 115.700 -0.285 0.000 2.540 63 S HA 0.426 4.895 4.470 -0.001 0.000 0.218 63 S C 0.864 174.975 174.600 -0.815 0.000 0.977 63 S CA 0.784 58.719 58.200 -0.441 0.000 0.918 63 S CB -0.081 63.010 63.200 -0.182 0.000 0.806 63 S HN 1.244 nan 8.310 nan 0.000 0.496 64 G N 2.749 110.520 108.800 -1.715 0.000 2.642 64 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.231 64 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.231 64 G C -3.082 171.326 174.900 -0.819 0.000 1.338 64 G CA -0.705 43.377 45.100 -1.697 0.000 0.883 64 G HN 0.266 nan 8.290 nan 0.000 0.570 65 P HA 0.485 nan 4.420 nan 0.000 0.281 65 P C 0.885 177.932 177.300 -0.421 0.000 1.249 65 P CA -0.664 62.146 63.100 -0.484 0.000 0.810 65 P CB 1.086 32.606 31.700 -0.299 0.000 1.008 66 L N 1.347 122.255 121.223 -0.526 0.000 2.093 66 L HA 0.070 4.410 4.340 -0.001 0.000 0.208 66 L C 1.206 177.980 176.870 -0.161 0.000 1.085 66 L CA 1.525 56.091 54.840 -0.457 0.000 0.755 66 L CB -0.748 40.534 42.059 -1.295 0.000 0.904 66 L HN 0.392 nan 8.230 nan 0.000 0.435 67 I N -2.007 118.412 120.570 -0.252 0.000 2.647 67 I HA 0.307 4.477 4.170 -0.001 0.000 0.295 67 I C -0.335 175.567 176.117 -0.359 0.000 1.078 67 I CA -0.313 60.845 61.300 -0.237 0.000 1.048 67 I CB 2.142 39.914 38.000 -0.379 0.000 1.239 67 I HN -0.263 nan 8.210 nan 0.000 0.421 68 S N 4.450 119.997 115.700 -0.254 0.000 2.677 68 S HA 0.725 5.195 4.470 -0.001 0.000 0.283 68 S C -1.150 173.384 174.600 -0.110 0.000 1.159 68 S CA -0.447 57.632 58.200 -0.203 0.000 1.001 68 S CB 1.253 64.380 63.200 -0.121 0.000 1.032 68 S HN 0.300 nan 8.310 nan 0.000 0.487 69 V N 3.747 123.632 119.914 -0.049 0.000 2.735 69 V HA 0.933 5.052 4.120 -0.001 0.000 0.310 69 V C -0.231 175.931 176.094 0.113 0.000 1.061 69 V CA -0.696 61.648 62.300 0.073 0.000 0.913 69 V CB 1.746 33.688 31.823 0.197 0.000 1.005 69 V HN 0.949 nan 8.190 nan 0.000 0.428 70 S N 1.924 117.686 115.700 0.104 0.000 2.550 70 S HA 0.998 5.468 4.470 -0.001 0.000 0.270 70 S C -0.441 174.216 174.600 0.094 0.000 1.145 70 S CA 0.151 58.417 58.200 0.110 0.000 0.852 70 S CB 2.004 65.262 63.200 0.097 0.000 1.119 70 S HN 2.382 nan 8.310 nan 0.000 0.465 71 G N 0.676 109.532 108.800 0.093 0.000 2.346 71 G HA2 0.380 4.339 3.960 -0.001 0.000 0.294 71 G HA3 0.380 4.339 3.960 -0.001 0.000 0.294 71 G C -1.098 173.847 174.900 0.075 0.000 1.294 71 G CA -0.190 44.956 45.100 0.076 0.000 0.962 71 G HN 1.376 nan 8.290 nan 0.000 0.508 72 S N -0.018 115.719 115.700 0.061 0.000 2.500 72 S HA 0.581 5.050 4.470 -0.001 0.000 0.301 72 S C -0.136 174.488 174.600 0.040 0.000 1.092 72 S CA 0.431 58.661 58.200 0.051 0.000 1.030 72 S CB 1.085 64.310 63.200 0.042 0.000 1.031 72 S HN 0.942 nan 8.310 nan 0.000 0.483 73 D N 1.619 122.037 120.400 0.030 0.000 2.723 73 D HA -0.146 4.494 4.640 -0.001 0.000 0.236 73 D C -0.497 175.804 176.300 0.003 0.000 1.138 73 D CA 0.831 54.838 54.000 0.013 0.000 0.676 73 D CB -1.222 39.586 40.800 0.014 0.000 1.069 73 D HN 0.423 nan 8.370 nan 0.000 0.430 74 L N 0.057 121.285 121.223 0.009 0.000 2.357 74 L HA 0.386 4.726 4.340 -0.001 0.000 0.273 74 L C 0.930 177.754 176.870 -0.077 0.000 1.080 74 L CA -0.089 54.745 54.840 -0.011 0.000 0.803 74 L CB 1.368 43.456 42.059 0.048 0.000 1.174 74 L HN -0.171 nan 8.230 nan 0.000 0.443 75 T N 3.657 118.095 114.554 -0.194 0.000 2.815 75 T HA 0.549 4.898 4.350 -0.001 0.000 0.289 75 T C -0.503 174.146 174.700 -0.085 0.000 1.000 75 T CA -0.272 61.681 62.100 -0.245 0.000 0.958 75 T CB 1.436 69.904 68.868 -0.667 0.000 0.944 75 T HN 0.461 nan 8.240 nan 0.000 0.442 76 I N 3.230 123.821 120.570 0.035 0.000 2.466 76 I HA 0.745 4.914 4.170 -0.001 0.000 0.289 76 I C -0.454 175.759 176.117 0.160 0.000 1.026 76 I CA -0.232 61.158 61.300 0.151 0.000 1.078 76 I CB 1.649 39.817 38.000 0.279 0.000 1.249 76 I HN 0.730 nan 8.210 nan 0.000 0.429 77 T N 2.314 116.972 114.554 0.173 0.000 2.865 77 T HA 0.771 5.120 4.350 -0.001 0.000 0.294 77 T C -0.215 174.539 174.700 0.089 0.000 1.119 77 T CA -0.787 61.381 62.100 0.113 0.000 1.007 77 T CB 1.558 70.467 68.868 0.069 0.000 1.225 77 T HN 0.809 nan 8.240 nan 0.000 0.515 78 G N 0.093 108.840 108.800 -0.089 0.000 2.422 78 G HA2 0.633 4.593 3.960 -0.001 0.000 0.317 78 G HA3 0.633 4.593 3.960 -0.001 0.000 0.317 78 G C 0.080 174.829 174.900 -0.252 0.000 1.210 78 G CA -0.600 44.153 45.100 -0.579 0.000 0.930 78 G HN 1.083 nan 8.290 nan 0.000 0.468 79 A N 2.545 125.280 122.820 -0.141 0.000 2.425 79 A HA 0.562 4.882 4.320 -0.001 0.000 0.242 79 A C 1.127 178.825 177.584 0.190 0.000 1.077 79 A CA -0.124 51.949 52.037 0.060 0.000 0.781 79 A CB 0.194 19.245 19.000 0.086 0.000 1.020 79 A HN 0.804 nan 8.150 nan 0.000 0.494 80 S N 0.193 115.980 115.700 0.146 0.000 2.558 80 S HA 0.373 4.842 4.470 -0.001 0.000 0.293 80 S C 1.522 176.219 174.600 0.161 0.000 1.292 80 S CA 1.078 59.368 58.200 0.149 0.000 1.063 80 S CB 0.301 63.556 63.200 0.092 0.000 0.831 80 S HN 2.206 nan 8.310 nan 0.000 0.499 81 G N 1.981 110.867 108.800 0.144 0.000 2.205 81 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.261 81 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.261 81 G C -0.024 174.939 174.900 0.105 0.000 0.980 81 G CA 0.669 45.826 45.100 0.096 0.000 0.632 81 G HN 1.147 nan 8.290 nan 0.000 0.533 82 H N 0.621 119.742 119.070 0.085 0.000 2.660 82 H HA 0.703 5.259 4.556 -0.001 0.000 0.374 82 H C 0.415 175.801 175.328 0.096 0.000 1.291 82 H CA 0.318 56.431 56.048 0.108 0.000 1.437 82 H CB 1.202 31.057 29.762 0.154 0.000 1.509 82 H HN 0.817 nan 8.280 nan 0.000 0.614 83 S N 1.797 117.380 115.700 -0.194 0.000 2.547 83 S HA 0.371 4.841 4.470 -0.001 0.000 0.270 83 S C -1.285 173.341 174.600 0.043 0.000 1.150 83 S CA -0.919 57.106 58.200 -0.292 0.000 0.850 83 S CB 1.286 64.398 63.200 -0.146 0.000 1.118 83 S HN 0.921 nan 8.310 nan 0.000 0.461 84 I N 2.093 122.696 120.570 0.054 0.000 2.437 84 I HA 0.554 4.723 4.170 -0.001 0.000 0.279 84 I C -0.977 175.319 176.117 0.298 0.000 1.028 84 I CA -0.379 61.051 61.300 0.217 0.000 1.142 84 I CB 0.957 39.061 38.000 0.172 0.000 1.266 84 I HN 0.754 nan 8.210 nan 0.000 0.461 85 N N 4.977 123.882 118.700 0.342 0.000 2.462 85 N HA 0.396 5.136 4.740 -0.001 0.000 0.242 85 N C 1.031 176.831 175.510 0.484 0.000 1.010 85 N CA 0.081 53.322 53.050 0.318 0.000 0.939 85 N CB 1.605 40.206 38.487 0.190 0.000 1.127 85 N HN 0.751 nan 8.380 nan 0.000 0.509 86 G N 2.055 111.170 108.800 0.525 0.000 2.484 86 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.218 86 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.218 86 G C 0.311 175.388 174.900 0.295 0.000 1.130 86 G CA 0.171 45.528 45.100 0.427 0.000 0.784 86 G HN 0.771 nan 8.290 nan 0.000 0.543 87 D N -0.400 120.118 120.400 0.197 0.000 2.740 87 D HA -0.127 4.513 4.640 -0.001 0.000 0.231 87 D C 1.586 177.860 176.300 -0.044 0.000 1.194 87 D CA 0.888 54.923 54.000 0.059 0.000 0.673 87 D CB -1.185 39.665 40.800 0.084 0.000 0.995 87 D HN 0.248 nan 8.370 nan 0.000 0.411 88 G N 0.160 108.791 108.800 -0.281 0.000 2.509 88 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.218 88 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.218 88 G C 1.573 175.649 174.900 -1.372 0.000 1.124 88 G CA 0.912 45.658 45.100 -0.590 0.000 0.776 88 G HN 0.638 nan 8.290 nan 0.000 0.547 89 S N 0.352 115.209 115.700 -1.404 0.000 2.500 89 S HA -0.039 4.430 4.470 -0.001 0.000 0.239 89 S C 2.098 176.471 174.600 -0.378 0.000 0.989 89 S CA 0.648 58.345 58.200 -0.837 0.000 0.951 89 S CB -0.268 62.728 63.200 -0.339 0.000 0.759 89 S HN 0.466 nan 8.310 nan 0.000 0.523 90 R N -0.503 119.771 120.500 -0.377 0.000 2.148 90 R HA 0.066 4.406 4.340 -0.001 0.000 0.227 90 R C 1.616 177.652 176.300 -0.440 0.000 1.103 90 R CA 1.514 57.287 56.100 -0.545 0.000 0.983 90 R CB -0.113 29.671 30.300 -0.861 0.000 0.874 90 R HN 0.593 nan 8.270 nan 0.000 0.451 91 W N -1.119 120.086 121.300 -0.158 0.000 2.866 91 W HA 0.104 4.763 4.660 -0.001 0.000 0.258 91 W C -0.129 176.479 176.519 0.148 0.000 1.183 91 W CA -0.708 56.673 57.345 0.061 0.000 1.451 91 W CB -0.058 29.455 29.460 0.089 0.000 0.959 91 W HN -0.033 nan 8.180 nan 0.000 0.622 92 W N 3.888 125.369 121.300 0.302 0.000 2.443 92 W HA 0.023 4.682 4.660 -0.001 0.000 0.335 92 W C 0.615 177.225 176.519 0.152 0.000 1.382 92 W CA 0.285 57.746 57.345 0.194 0.000 1.305 92 W CB -0.506 29.034 29.460 0.133 0.000 1.283 92 W HN 0.146 nan 8.180 nan 0.000 0.567 93 D N -0.357 120.268 120.400 0.376 0.000 2.602 93 D HA 0.208 4.848 4.640 -0.001 0.000 0.265 93 D C 1.435 177.857 176.300 0.204 0.000 1.454 93 D CA 0.036 54.182 54.000 0.243 0.000 0.795 93 D CB -0.029 40.890 40.800 0.198 0.000 1.140 93 D HN 0.538 nan 8.370 nan 0.000 0.486 94 G N 0.779 109.739 108.800 0.266 0.000 2.234 94 G HA2 -0.371 3.588 3.960 -0.001 0.000 0.260 94 G HA3 -0.371 3.588 3.960 -0.001 0.000 0.260 94 G C 0.847 175.789 174.900 0.069 0.000 0.987 94 G CA 0.494 45.755 45.100 0.268 0.000 0.625 94 G HN 0.423 nan 8.290 nan 0.000 0.532 95 E N 0.741 120.998 120.200 0.095 0.000 2.481 95 E HA 0.349 4.698 4.350 -0.001 0.000 0.198 95 E C 1.953 178.579 176.600 0.044 0.000 1.027 95 E CA 0.424 56.833 56.400 0.014 0.000 0.900 95 E CB 0.399 30.126 29.700 0.045 0.000 0.993 95 E HN 1.144 nan 8.360 nan 0.000 0.482 96 G N 1.316 110.199 108.800 0.138 0.000 2.614 96 G HA2 -0.387 3.572 3.960 -0.001 0.000 0.303 96 G HA3 -0.387 3.572 3.960 -0.001 0.000 0.303 96 G C 0.801 175.757 174.900 0.094 0.000 1.270 96 G CA 0.023 45.210 45.100 0.144 0.000 0.988 96 G HN 0.421 nan 8.290 nan 0.000 0.551 97 G N -0.268 108.567 108.800 0.058 0.000 3.233 97 G HA2 0.350 4.309 3.960 -0.001 0.000 0.227 97 G HA3 0.350 4.309 3.960 -0.001 0.000 0.227 97 G C 0.836 175.753 174.900 0.028 0.000 1.175 97 G CA 0.964 46.083 45.100 0.032 0.000 0.781 97 G HN 0.757 nan 8.290 nan 0.000 0.542 98 N N -0.358 118.359 118.700 0.029 0.000 2.204 98 N HA 0.430 5.169 4.740 -0.001 0.000 0.219 98 N C 0.711 176.234 175.510 0.021 0.000 1.151 98 N CA 0.195 53.256 53.050 0.019 0.000 0.867 98 N CB 1.286 39.777 38.487 0.007 0.000 1.043 98 N HN 0.319 nan 8.380 nan 0.000 0.516 99 G N -1.178 107.645 108.800 0.037 0.000 2.320 99 G HA2 0.448 4.407 3.960 -0.001 0.000 0.296 99 G HA3 0.448 4.407 3.960 -0.001 0.000 0.296 99 G C -0.021 174.921 174.900 0.071 0.000 1.306 99 G CA -0.274 44.852 45.100 0.044 0.000 0.836 99 G HN 0.322 nan 8.290 nan 0.000 0.517 100 G N -0.279 108.565 108.800 0.073 0.000 2.583 100 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.292 100 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.292 100 G C 0.375 175.348 174.900 0.121 0.000 1.203 100 G CA 0.743 45.902 45.100 0.098 0.000 0.987 100 G HN 1.015 nan 8.290 nan 0.000 0.554 101 K N 1.856 122.358 120.400 0.171 0.000 2.382 101 K HA 0.407 4.727 4.320 -0.001 0.000 0.275 101 K C 0.821 177.547 176.600 0.209 0.000 1.009 101 K CA 0.679 57.099 56.287 0.220 0.000 0.970 101 K CB 0.376 33.078 32.500 0.336 0.000 0.934 101 K HN 0.796 nan 8.250 nan 0.000 0.479 102 T N 0.863 115.528 114.554 0.186 0.000 2.834 102 T HA 0.189 4.539 4.350 -0.001 0.000 0.298 102 T C -0.234 174.550 174.700 0.140 0.000 0.966 102 T CA -0.638 61.538 62.100 0.128 0.000 1.141 102 T CB 0.337 69.264 68.868 0.099 0.000 0.905 102 T HN 0.348 nan 8.240 nan 0.000 0.535 103 K N 4.057 124.438 120.400 -0.030 0.000 2.207 103 K HA 0.535 4.855 4.320 -0.001 0.000 0.255 103 K C -2.708 173.592 176.600 -0.499 0.000 0.941 103 K CA -2.339 53.747 56.287 -0.334 0.000 0.825 103 K CB 1.741 34.108 32.500 -0.221 0.000 1.119 103 K HN 0.424 nan 8.250 nan 0.000 0.430 104 P HA 0.156 nan 4.420 nan 0.000 0.290 104 P C -0.994 175.889 177.300 -0.695 0.000 1.276 104 P CA -0.546 62.012 63.100 -0.904 0.000 0.808 104 P CB 0.917 31.858 31.700 -1.266 0.000 0.966 105 K N 2.182 122.257 120.400 -0.542 0.000 2.380 105 K HA 0.062 4.382 4.320 -0.001 0.000 0.267 105 K C 0.685 177.050 176.600 -0.391 0.000 0.990 105 K CA 0.147 56.225 56.287 -0.349 0.000 0.946 105 K CB 0.344 32.702 32.500 -0.238 0.000 0.937 105 K HN 0.429 nan 8.250 nan 0.000 0.491 106 F N 0.638 120.374 119.950 -0.356 0.000 2.202 106 F HA 0.090 4.616 4.527 -0.001 0.000 0.279 106 F C 0.490 176.099 175.800 -0.319 0.000 1.077 106 F CA 0.460 58.228 58.000 -0.387 0.000 1.193 106 F CB 0.336 39.130 39.000 -0.344 0.000 1.090 106 F HN 0.341 nan 8.300 nan 0.000 0.516 107 F N 1.029 120.908 119.950 -0.118 0.000 2.434 107 F HA 0.575 5.102 4.527 -0.001 0.000 0.355 107 F C -0.246 175.473 175.800 -0.135 0.000 1.115 107 F CA -1.452 56.434 58.000 -0.189 0.000 1.010 107 F CB 0.852 39.502 39.000 -0.583 0.000 1.234 107 F HN -0.045 nan 8.300 nan 0.000 0.439 108 A N 4.793 127.576 122.820 -0.061 0.000 2.506 108 A HA 0.636 4.955 4.320 -0.001 0.000 0.320 108 A C 0.144 177.700 177.584 -0.048 0.000 1.424 108 A CA -0.086 51.777 52.037 -0.290 0.000 1.044 108 A CB -0.435 18.197 19.000 -0.613 0.000 1.140 108 A HN 0.932 nan 8.150 nan 0.000 0.538 109 A N 3.944 126.939 122.820 0.293 0.000 3.126 109 A HA 0.465 4.785 4.320 -0.001 0.000 0.268 109 A C 0.029 177.874 177.584 0.435 0.000 1.605 109 A CA -0.290 52.000 52.037 0.421 0.000 1.305 109 A CB -0.631 18.658 19.000 0.481 0.000 1.160 109 A HN 0.919 nan 8.150 nan 0.000 0.609 110 H N 0.004 119.178 119.070 0.174 0.000 2.529 110 H HA 0.385 4.941 4.556 -0.001 0.000 0.348 110 H C 0.354 175.744 175.328 0.104 0.000 1.152 110 H CA -0.631 55.488 56.048 0.119 0.000 1.202 110 H CB 1.259 31.075 29.762 0.090 0.000 1.562 110 H HN 0.587 nan 8.280 nan 0.000 0.515 111 S N 1.527 117.351 115.700 0.207 0.000 3.608 111 S HA -0.179 4.291 4.470 -0.001 0.000 0.382 111 S C -0.334 174.347 174.600 0.135 0.000 0.945 111 S CA 0.162 58.446 58.200 0.140 0.000 1.256 111 S CB -1.422 61.852 63.200 0.124 0.000 0.913 111 S HN 0.406 nan 8.310 nan 0.000 0.518 112 L N 0.965 122.273 121.223 0.141 0.000 2.322 112 L HA 0.644 4.983 4.340 -0.001 0.000 0.281 112 L C 0.371 177.312 176.870 0.118 0.000 1.014 112 L CA -0.288 54.631 54.840 0.132 0.000 0.815 112 L CB 2.132 44.283 42.059 0.153 0.000 1.247 112 L HN 0.194 nan 8.230 nan 0.000 0.421 113 T N 1.793 116.411 114.554 0.107 0.000 2.861 113 T HA 0.294 4.644 4.350 -0.001 0.000 0.287 113 T C -0.235 174.525 174.700 0.099 0.000 1.003 113 T CA -0.571 61.599 62.100 0.117 0.000 0.977 113 T CB 1.140 70.068 68.868 0.101 0.000 0.996 113 T HN 0.630 nan 8.240 nan 0.000 0.448 114 N N 1.550 120.326 118.700 0.127 0.000 2.714 114 N HA -0.142 4.597 4.740 -0.001 0.000 0.253 114 N C -0.700 174.836 175.510 0.044 0.000 1.024 114 N CA 0.782 53.869 53.050 0.063 0.000 0.726 114 N CB -1.000 37.481 38.487 -0.010 0.000 0.908 114 N HN 0.522 nan 8.380 nan 0.000 0.542 115 S N -0.901 114.836 115.700 0.063 0.000 2.599 115 S HA 0.767 5.236 4.470 -0.001 0.000 0.287 115 S C -0.048 174.571 174.600 0.031 0.000 1.105 115 S CA -0.718 57.507 58.200 0.042 0.000 0.899 115 S CB 3.201 66.441 63.200 0.067 0.000 1.100 115 S HN 0.037 nan 8.310 nan 0.000 0.482 116 V N 2.238 122.158 119.914 0.010 0.000 2.656 116 V HA 0.584 4.703 4.120 -0.001 0.000 0.307 116 V C -0.966 175.136 176.094 0.012 0.000 1.051 116 V CA -0.578 61.721 62.300 -0.002 0.000 0.893 116 V CB 1.604 33.416 31.823 -0.020 0.000 0.999 116 V HN 0.778 nan 8.190 nan 0.000 0.426 117 I N 4.068 124.635 120.570 -0.006 0.000 2.439 117 I HA 0.638 4.807 4.170 -0.001 0.000 0.285 117 I C -0.289 175.809 176.117 -0.030 0.000 1.021 117 I CA -0.154 61.148 61.300 0.002 0.000 1.091 117 I CB 1.901 39.879 38.000 -0.037 0.000 1.242 117 I HN 0.754 nan 8.210 nan 0.000 0.439 118 S N 3.030 118.736 115.700 0.010 0.000 2.536 118 S HA 0.769 5.239 4.470 -0.001 0.000 0.271 118 S C 0.309 174.931 174.600 0.038 0.000 1.134 118 S CA 0.038 58.241 58.200 0.004 0.000 0.897 118 S CB 2.087 65.286 63.200 -0.002 0.000 1.094 118 S HN 1.192 nan 8.310 nan 0.000 0.473 119 G N 1.139 109.968 108.800 0.049 0.000 2.179 119 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.260 119 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.260 119 G C -0.067 174.946 174.900 0.187 0.000 0.977 119 G CA 0.159 45.317 45.100 0.097 0.000 0.641 119 G HN 0.928 nan 8.290 nan 0.000 0.533 120 L N 0.409 121.723 121.223 0.152 0.000 2.410 120 L HA 0.379 4.718 4.340 -0.001 0.000 0.273 120 L C 0.735 177.730 176.870 0.209 0.000 1.152 120 L CA -0.031 54.943 54.840 0.223 0.000 0.855 120 L CB 1.086 43.216 42.059 0.118 0.000 1.129 120 L HN 0.214 nan 8.230 nan 0.000 0.463 121 K N 4.057 124.586 120.400 0.215 0.000 2.316 121 K HA 0.500 4.819 4.320 -0.001 0.000 0.267 121 K C -1.105 175.463 176.600 -0.054 0.000 1.025 121 K CA -0.410 55.874 56.287 -0.006 0.000 0.896 121 K CB 0.744 33.136 32.500 -0.180 0.000 1.124 121 K HN 0.344 nan 8.250 nan 0.000 0.451 122 I N 4.654 125.183 120.570 -0.067 0.000 2.378 122 I HA 0.278 4.448 4.170 -0.001 0.000 0.291 122 I C -0.932 175.130 176.117 -0.092 0.000 0.992 122 I CA -0.678 60.518 61.300 -0.173 0.000 1.154 122 I CB 1.985 39.737 38.000 -0.413 0.000 1.315 122 I HN 0.287 nan 8.210 nan 0.000 0.448 123 V N 6.343 126.242 119.914 -0.024 0.000 2.487 123 V HA 0.437 4.556 4.120 -0.001 0.000 0.298 123 V C -0.302 175.881 176.094 0.147 0.000 1.028 123 V CA -0.941 61.398 62.300 0.064 0.000 0.860 123 V CB 1.495 33.359 31.823 0.068 0.000 0.991 123 V HN 0.820 nan 8.190 nan 0.000 0.427 124 N N 2.333 121.156 118.700 0.204 0.000 2.641 124 N HA -0.153 4.587 4.740 -0.001 0.000 0.267 124 N C 0.289 176.013 175.510 0.357 0.000 1.087 124 N CA 1.141 54.400 53.050 0.348 0.000 0.731 124 N CB -0.495 38.123 38.487 0.219 0.000 0.886 124 N HN 1.038 nan 8.380 nan 0.000 0.547 125 S N -0.604 115.311 115.700 0.360 0.000 2.564 125 S HA 0.416 4.886 4.470 -0.001 0.000 0.278 125 S C -1.107 173.727 174.600 0.391 0.000 1.333 125 S CA -1.025 57.412 58.200 0.395 0.000 1.048 125 S CB 1.896 65.249 63.200 0.255 0.000 0.900 125 S HN 0.018 nan 8.310 nan 0.000 0.505 126 P HA -0.028 nan 4.420 nan 0.000 0.215 126 P C 0.915 178.351 177.300 0.226 0.000 1.157 126 P CA 0.804 63.916 63.100 0.020 0.000 0.868 126 P CB 0.152 31.427 31.700 -0.708 0.000 0.788 127 V N -3.326 116.615 119.914 0.046 0.000 6.664 127 V HA 0.225 4.345 4.120 -0.001 0.000 0.299 127 V C -0.923 175.173 176.094 0.004 0.000 1.677 127 V CA -0.498 61.824 62.300 0.037 0.000 0.651 127 V CB 0.465 32.267 31.823 -0.035 0.000 1.567 127 V HN -0.268 nan 8.190 nan 0.000 0.379 128 Q N 0.061 119.842 119.800 -0.031 0.000 2.395 128 Q HA 0.310 4.650 4.340 -0.001 0.000 0.271 128 Q C 0.420 176.396 176.000 -0.040 0.000 1.026 128 Q CA 0.799 56.581 55.803 -0.034 0.000 0.900 128 Q CB 1.331 30.056 28.738 -0.022 0.000 1.266 128 Q HN 0.485 nan 8.270 nan 0.000 0.430 129 V N 0.525 120.385 119.914 -0.090 0.000 2.607 129 V HA 0.105 4.225 4.120 -0.001 0.000 0.228 129 V C 0.192 176.139 176.094 -0.245 0.000 1.106 129 V CA 0.555 62.729 62.300 -0.212 0.000 1.141 129 V CB -0.120 31.484 31.823 -0.364 0.000 0.808 129 V HN 0.603 nan 8.190 nan 0.000 0.501 130 F N 1.168 121.032 119.950 -0.143 0.000 2.411 130 F HA 0.469 4.996 4.527 -0.001 0.000 0.355 130 F C 0.553 176.404 175.800 0.087 0.000 1.117 130 F CA 0.111 58.098 58.000 -0.023 0.000 1.139 130 F CB 1.323 40.284 39.000 -0.065 0.000 1.120 130 F HN -0.002 nan 8.300 nan 0.000 0.493 131 S N 4.372 120.263 115.700 0.318 0.000 2.461 131 S HA 0.570 5.040 4.470 -0.001 0.000 0.322 131 S C -0.818 174.050 174.600 0.447 0.000 1.063 131 S CA -0.618 57.783 58.200 0.336 0.000 1.120 131 S CB 0.210 63.616 63.200 0.344 0.000 0.968 131 S HN 0.337 nan 8.310 nan 0.000 0.467 132 V N 4.562 124.677 119.914 0.335 0.000 2.394 132 V HA 0.868 4.987 4.120 -0.001 0.000 0.282 132 V C 0.348 176.533 176.094 0.151 0.000 1.031 132 V CA -0.273 62.200 62.300 0.288 0.000 0.881 132 V CB 0.710 32.653 31.823 0.199 0.000 0.982 132 V HN 1.033 nan 8.190 nan 0.000 0.451 133 A N 3.196 126.077 122.820 0.101 0.000 2.589 133 A HA 0.740 5.060 4.320 -0.001 0.000 0.296 133 A C 0.577 178.131 177.584 -0.050 0.000 1.062 133 A CA -0.112 51.855 52.037 -0.116 0.000 0.686 133 A CB 1.408 20.119 19.000 -0.482 0.000 1.282 133 A HN 1.992 nan 8.150 nan 0.000 0.404 134 G N 0.862 109.637 108.800 -0.042 0.000 2.390 134 G HA2 -0.056 3.904 3.960 -0.001 0.000 0.299 134 G HA3 -0.056 3.904 3.960 -0.001 0.000 0.299 134 G C 0.262 175.188 174.900 0.045 0.000 1.002 134 G CA 0.938 46.038 45.100 -0.001 0.000 0.979 134 G HN 1.320 nan 8.290 nan 0.000 0.513 135 S N -0.160 115.571 115.700 0.051 0.000 2.568 135 S HA 0.706 5.175 4.470 -0.001 0.000 0.302 135 S C -0.652 173.983 174.600 0.058 0.000 1.082 135 S CA -0.858 57.388 58.200 0.078 0.000 1.009 135 S CB 2.085 65.347 63.200 0.104 0.000 1.069 135 S HN 0.320 nan 8.310 nan 0.000 0.500 136 D N 0.947 121.401 120.400 0.090 0.000 2.863 136 D HA 0.280 4.920 4.640 -0.001 0.000 0.245 136 D C -1.329 175.086 176.300 0.191 0.000 1.211 136 D CA -0.225 53.830 54.000 0.092 0.000 0.888 136 D CB 1.177 42.066 40.800 0.148 0.000 1.483 136 D HN 0.609 nan 8.370 nan 0.000 0.533 137 Y N 0.133 120.504 120.300 0.118 0.000 3.004 137 Y HA -0.235 4.314 4.550 -0.001 0.000 0.160 137 Y C -0.784 175.137 175.900 0.035 0.000 1.739 137 Y CA -0.090 58.046 58.100 0.061 0.000 0.959 137 Y CB -1.028 37.418 38.460 -0.023 0.000 1.460 137 Y HN 0.346 nan 8.280 nan 0.000 0.385 138 L N 1.629 122.925 121.223 0.121 0.000 2.333 138 L HA 0.794 5.133 4.340 -0.001 0.000 0.280 138 L C -0.106 176.778 176.870 0.023 0.000 1.004 138 L CA -0.219 54.663 54.840 0.070 0.000 0.820 138 L CB 1.957 44.050 42.059 0.057 0.000 1.247 138 L HN 0.172 nan 8.230 nan 0.000 0.416 139 T N 6.290 120.847 114.554 0.004 0.000 2.792 139 T HA 0.584 4.934 4.350 -0.001 0.000 0.280 139 T C -0.433 174.215 174.700 -0.087 0.000 0.990 139 T CA -0.213 61.864 62.100 -0.039 0.000 0.960 139 T CB 0.848 69.704 68.868 -0.021 0.000 0.939 139 T HN 0.418 nan 8.240 nan 0.000 0.439 140 L N 3.721 124.850 121.223 -0.157 0.000 2.301 140 L HA 0.540 4.880 4.340 -0.001 0.000 0.278 140 L C 0.174 176.921 176.870 -0.205 0.000 1.022 140 L CA -0.533 54.168 54.840 -0.231 0.000 0.854 140 L CB 0.866 42.695 42.059 -0.383 0.000 1.226 140 L HN 0.363 nan 8.230 nan 0.000 0.429 141 K N 3.074 123.394 120.400 -0.133 0.000 2.292 141 K HA 0.263 4.583 4.320 -0.001 0.000 0.257 141 K C -0.828 175.734 176.600 -0.065 0.000 0.940 141 K CA -0.586 55.640 56.287 -0.102 0.000 0.811 141 K CB 1.238 33.699 32.500 -0.066 0.000 1.120 141 K HN 0.484 nan 8.250 nan 0.000 0.428 142 D N 2.769 123.131 120.400 -0.064 0.000 2.697 142 D HA -0.194 4.445 4.640 -0.001 0.000 0.235 142 D C -0.288 176.022 176.300 0.016 0.000 1.167 142 D CA 0.885 54.871 54.000 -0.022 0.000 0.656 142 D CB -0.662 40.136 40.800 -0.002 0.000 1.025 142 D HN 0.356 nan 8.370 nan 0.000 0.419 143 I N 0.670 121.256 120.570 0.027 0.000 2.365 143 I HA 0.182 4.351 4.170 -0.001 0.000 0.291 143 I C 1.099 177.283 176.117 0.112 0.000 1.004 143 I CA 0.074 61.426 61.300 0.087 0.000 1.311 143 I CB 1.428 39.509 38.000 0.136 0.000 1.401 143 I HN -0.188 nan 8.210 nan 0.000 0.491 144 T N 7.436 122.051 114.554 0.102 0.000 2.797 144 T HA 0.654 5.004 4.350 -0.001 0.000 0.279 144 T C -0.016 174.730 174.700 0.077 0.000 0.991 144 T CA -0.292 61.866 62.100 0.097 0.000 0.979 144 T CB 1.420 70.342 68.868 0.090 0.000 0.943 144 T HN 0.265 nan 8.240 nan 0.000 0.444 145 I N 3.170 123.790 120.570 0.083 0.000 2.439 145 I HA 0.318 4.487 4.170 -0.001 0.000 0.283 145 I C -0.781 175.417 176.117 0.134 0.000 1.023 145 I CA -0.627 60.694 61.300 0.036 0.000 1.100 145 I CB 1.595 39.566 38.000 -0.049 0.000 1.238 145 I HN 0.482 nan 8.210 nan 0.000 0.445 146 D N 5.736 126.211 120.400 0.125 0.000 2.461 146 D HA 0.285 4.924 4.640 -0.001 0.000 0.240 146 D C -0.211 176.167 176.300 0.130 0.000 1.094 146 D CA -0.328 53.782 54.000 0.182 0.000 0.868 146 D CB 0.793 41.662 40.800 0.115 0.000 1.062 146 D HN 0.267 nan 8.370 nan 0.000 0.530 147 N N 1.501 120.282 118.700 0.136 0.000 2.275 147 N HA -0.016 4.723 4.740 -0.001 0.000 0.236 147 N C 1.351 176.886 175.510 0.042 0.000 1.154 147 N CA 0.066 53.189 53.050 0.122 0.000 0.866 147 N CB 0.683 39.204 38.487 0.057 0.000 1.093 147 N HN 0.404 nan 8.380 nan 0.000 0.515 148 S N -0.000 115.725 115.700 0.042 0.000 2.402 148 S HA -0.161 4.309 4.470 -0.001 0.000 0.233 148 S C 1.273 175.860 174.600 -0.022 0.000 1.030 148 S CA 1.059 59.245 58.200 -0.023 0.000 1.003 148 S CB -0.100 63.020 63.200 -0.134 0.000 0.813 148 S HN 0.080 nan 8.310 nan 0.000 0.477 149 D N 2.031 122.468 120.400 0.061 0.000 2.265 149 D HA 0.011 4.650 4.640 -0.001 0.000 0.208 149 D C 1.912 178.245 176.300 0.054 0.000 0.977 149 D CA 1.204 55.286 54.000 0.136 0.000 0.871 149 D CB -0.836 40.144 40.800 0.300 0.000 0.925 149 D HN 0.623 nan 8.370 nan 0.000 0.485 150 G N 0.096 108.737 108.800 -0.266 0.000 2.813 150 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.209 150 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.209 150 G C 1.226 175.849 174.900 -0.462 0.000 1.150 150 G CA 0.011 44.622 45.100 -0.815 0.000 0.785 150 G HN 0.065 nan 8.290 nan 0.000 0.535 151 D N 1.595 121.845 120.400 -0.249 0.000 2.106 151 D HA -0.087 4.553 4.640 -0.001 0.000 0.191 151 D C 0.667 176.877 176.300 -0.149 0.000 0.997 151 D CA 1.310 55.202 54.000 -0.181 0.000 0.834 151 D CB -0.095 40.650 40.800 -0.092 0.000 0.956 151 D HN 0.470 nan 8.370 nan 0.000 0.448 152 D N -1.307 119.038 120.400 -0.091 0.000 2.980 152 D HA 0.227 4.867 4.640 -0.001 0.000 0.333 152 D C -0.203 176.091 176.300 -0.010 0.000 1.356 152 D CA -0.176 53.797 54.000 -0.045 0.000 0.847 152 D CB -0.289 40.502 40.800 -0.014 0.000 1.122 152 D HN 0.056 nan 8.370 nan 0.000 0.475 153 N N 0.042 118.718 118.700 -0.040 0.000 2.217 153 N HA 0.236 4.976 4.740 -0.001 0.000 0.239 153 N C 0.836 176.402 175.510 0.093 0.000 1.330 153 N CA 0.108 53.208 53.050 0.084 0.000 0.838 153 N CB 0.720 39.337 38.487 0.216 0.000 1.287 153 N HN 0.212 nan 8.380 nan 0.000 0.498 154 G N 0.061 108.831 108.800 -0.051 0.000 2.143 154 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.249 154 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.249 154 G C 0.353 175.131 174.900 -0.202 0.000 0.981 154 G CA -0.142 44.971 45.100 0.023 0.000 0.665 154 G HN 0.439 nan 8.290 nan 0.000 0.528 155 G N -0.117 108.215 108.800 -0.780 0.000 2.365 155 G HA2 0.505 4.464 3.960 -0.001 0.000 0.249 155 G HA3 0.505 4.464 3.960 -0.001 0.000 0.249 155 G C -0.358 174.030 174.900 -0.853 0.000 1.288 155 G CA 0.043 44.434 45.100 -1.183 0.000 0.887 155 G HN 0.486 nan 8.290 nan 0.000 0.524 156 H N 0.813 119.715 119.070 -0.280 0.000 2.974 156 H HA 0.190 4.745 4.556 -0.001 0.000 0.366 156 H C 0.386 175.657 175.328 -0.096 0.000 1.155 156 H CA -0.593 55.369 56.048 -0.142 0.000 1.186 156 H CB 1.574 31.301 29.762 -0.059 0.000 1.799 156 H HN 0.811 nan 8.280 nan 0.000 0.541 157 N N 0.142 118.861 118.700 0.032 0.000 2.754 157 N HA -0.168 4.571 4.740 -0.001 0.000 0.248 157 N C -0.375 175.117 175.510 -0.030 0.000 1.093 157 N CA 0.917 53.972 53.050 0.007 0.000 0.699 157 N CB -0.797 37.717 38.487 0.045 0.000 1.016 157 N HN 0.610 nan 8.380 nan 0.000 0.552 158 T N -2.558 111.944 114.554 -0.086 0.000 3.285 158 T HA 0.189 4.538 4.350 -0.001 0.000 0.232 158 T C -0.166 174.480 174.700 -0.089 0.000 0.973 158 T CA -0.753 61.303 62.100 -0.074 0.000 1.023 158 T CB 0.026 68.834 68.868 -0.099 0.000 1.158 158 T HN 0.022 nan 8.240 nan 0.000 0.590 159 D N 1.662 122.020 120.400 -0.071 0.000 2.571 159 D HA 0.267 4.907 4.640 -0.001 0.000 0.231 159 D C 1.264 177.504 176.300 -0.101 0.000 1.133 159 D CA 0.147 54.108 54.000 -0.065 0.000 0.862 159 D CB 0.701 41.489 40.800 -0.021 0.000 1.179 159 D HN 0.415 nan 8.370 nan 0.000 0.474 160 A N 2.399 125.136 122.820 -0.138 0.000 1.855 160 A HA 0.050 4.370 4.320 -0.001 0.000 0.213 160 A C 0.442 177.686 177.584 -0.567 0.000 1.195 160 A CA 0.693 52.513 52.037 -0.363 0.000 0.610 160 A CB 0.036 18.846 19.000 -0.317 0.000 0.837 160 A HN 0.491 nan 8.150 nan 0.000 0.444 161 F N 0.836 120.844 119.950 0.098 0.000 2.577 161 F HA 0.335 4.861 4.527 -0.001 0.000 0.344 161 F C -1.274 174.567 175.800 0.070 0.000 1.145 161 F CA -1.068 56.997 58.000 0.108 0.000 0.996 161 F CB 1.649 40.684 39.000 0.059 0.000 1.248 161 F HN -0.001 nan 8.300 nan 0.000 0.447 162 D N 4.935 125.472 120.400 0.228 0.000 2.233 162 D HA 0.530 5.170 4.640 -0.001 0.000 0.240 162 D C -0.203 176.183 176.300 0.143 0.000 1.074 162 D CA 0.024 54.110 54.000 0.144 0.000 0.838 162 D CB 2.398 43.257 40.800 0.098 0.000 1.124 162 D HN 0.340 nan 8.370 nan 0.000 0.475 163 I N 1.054 121.678 120.570 0.089 0.000 2.509 163 I HA 0.632 4.801 4.170 -0.001 0.000 0.293 163 I C 0.569 176.695 176.117 0.016 0.000 1.020 163 I CA -0.611 60.724 61.300 0.058 0.000 1.088 163 I CB 2.380 40.400 38.000 0.034 0.000 1.267 163 I HN 0.310 nan 8.210 nan 0.000 0.430 164 G N 1.419 110.219 108.800 0.000 0.000 2.698 164 G HA2 0.479 4.439 3.960 -0.001 0.000 0.293 164 G HA3 0.479 4.439 3.960 -0.001 0.000 0.293 164 G C -0.192 174.686 174.900 -0.037 0.000 1.437 164 G CA -0.166 44.919 45.100 -0.025 0.000 0.852 164 G HN 0.799 nan 8.290 nan 0.000 0.499 165 T N -2.029 112.500 114.554 -0.042 0.000 3.558 165 T HA -0.090 4.260 4.350 -0.001 0.000 0.391 165 T C 0.303 174.981 174.700 -0.036 0.000 0.766 165 T CA 1.292 63.368 62.100 -0.041 0.000 1.951 165 T CB -2.136 66.706 68.868 -0.044 0.000 1.743 165 T HN 1.489 nan 8.240 nan 0.000 0.688 166 S N 0.094 115.767 115.700 -0.044 0.000 2.579 166 S HA 0.872 5.341 4.470 -0.001 0.000 0.272 166 S C -0.054 174.494 174.600 -0.086 0.000 1.141 166 S CA -0.462 57.714 58.200 -0.041 0.000 0.843 166 S CB 2.500 65.689 63.200 -0.020 0.000 1.122 166 S HN 1.133 nan 8.310 nan 0.000 0.468 167 T N -1.228 113.268 114.554 -0.097 0.000 2.906 167 T HA 0.666 5.016 4.350 -0.001 0.000 0.295 167 T C -0.941 173.630 174.700 -0.215 0.000 1.061 167 T CA -0.702 61.272 62.100 -0.210 0.000 1.000 167 T CB 0.335 69.090 68.868 -0.189 0.000 1.103 167 T HN 0.683 nan 8.240 nan 0.000 0.486 168 Y N -1.193 118.914 120.300 -0.322 0.000 3.078 168 Y HA -0.122 4.428 4.550 -0.001 0.000 0.202 168 Y C 0.411 176.177 175.900 -0.222 0.000 1.322 168 Y CA 0.468 58.342 58.100 -0.378 0.000 1.118 168 Y CB -1.835 36.077 38.460 -0.914 0.000 1.343 168 Y HN 0.763 nan 8.280 nan 0.000 0.499 169 V N 0.923 120.789 119.914 -0.080 0.000 2.394 169 V HA 0.695 4.815 4.120 -0.001 0.000 0.282 169 V C 0.250 176.317 176.094 -0.044 0.000 1.031 169 V CA 0.137 62.407 62.300 -0.049 0.000 0.881 169 V CB 1.844 33.630 31.823 -0.063 0.000 0.982 169 V HN 0.272 nan 8.190 nan 0.000 0.451 170 T N 8.456 122.990 114.554 -0.032 0.000 2.807 170 T HA 0.636 4.986 4.350 -0.001 0.000 0.279 170 T C -0.415 174.219 174.700 -0.111 0.000 0.993 170 T CA -0.143 61.946 62.100 -0.019 0.000 0.970 170 T CB 1.095 69.974 68.868 0.018 0.000 0.950 170 T HN 0.614 nan 8.240 nan 0.000 0.441 171 I N 3.330 123.804 120.570 -0.161 0.000 2.439 171 I HA 0.463 4.632 4.170 -0.001 0.000 0.285 171 I C -0.031 175.823 176.117 -0.438 0.000 1.021 171 I CA -0.717 60.383 61.300 -0.333 0.000 1.091 171 I CB 1.654 39.421 38.000 -0.389 0.000 1.242 171 I HN 0.658 nan 8.210 nan 0.000 0.439 172 S N 3.123 118.606 115.700 -0.362 0.000 2.538 172 S HA 0.737 5.207 4.470 -0.001 0.000 0.288 172 S C 0.419 174.848 174.600 -0.284 0.000 1.108 172 S CA -0.111 57.889 58.200 -0.334 0.000 0.971 172 S CB 1.935 65.035 63.200 -0.167 0.000 1.041 172 S HN 1.195 nan 8.310 nan 0.000 0.483 173 G N 0.910 109.538 108.800 -0.286 0.000 2.221 173 G HA2 0.067 4.027 3.960 -0.001 0.000 0.265 173 G HA3 0.067 4.027 3.960 -0.001 0.000 0.265 173 G C 0.373 175.196 174.900 -0.128 0.000 1.041 173 G CA -0.058 44.941 45.100 -0.169 0.000 0.807 173 G HN 1.644 nan 8.290 nan 0.000 0.502 174 A N -0.160 122.549 122.820 -0.185 0.000 2.363 174 A HA 0.750 5.070 4.320 -0.001 0.000 0.270 174 A C 0.616 178.248 177.584 0.080 0.000 1.121 174 A CA 0.762 52.804 52.037 0.008 0.000 0.800 174 A CB 0.715 19.799 19.000 0.141 0.000 1.052 174 A HN 0.786 nan 8.150 nan 0.000 0.493 175 T N 2.079 116.692 114.554 0.098 0.000 2.786 175 T HA 0.542 4.892 4.350 -0.001 0.000 0.283 175 T C -0.739 173.981 174.700 0.034 0.000 0.992 175 T CA -0.282 61.857 62.100 0.065 0.000 0.954 175 T CB 1.019 69.903 68.868 0.028 0.000 0.934 175 T HN 0.468 nan 8.240 nan 0.000 0.440 176 V N 4.254 124.127 119.914 -0.069 0.000 2.577 176 V HA 0.451 4.570 4.120 -0.001 0.000 0.303 176 V C -1.544 174.380 176.094 -0.283 0.000 1.042 176 V CA -1.001 61.253 62.300 -0.077 0.000 0.872 176 V CB 1.529 33.369 31.823 0.028 0.000 0.998 176 V HN 0.863 nan 8.190 nan 0.000 0.423 177 Y N 4.877 125.214 120.300 0.062 0.000 2.376 177 Y HA 0.578 5.128 4.550 -0.001 0.000 0.326 177 Y C 0.495 176.376 175.900 -0.032 0.000 0.970 177 Y CA -0.477 57.641 58.100 0.029 0.000 1.248 177 Y CB 1.381 39.867 38.460 0.044 0.000 1.117 177 Y HN 0.883 nan 8.280 nan 0.000 0.476 178 N N 0.241 118.961 118.700 0.034 0.000 3.587 178 N HA 0.452 5.191 4.740 -0.001 0.000 0.339 178 N C -0.540 174.883 175.510 -0.146 0.000 1.636 178 N CA -0.879 52.131 53.050 -0.067 0.000 0.788 178 N CB 1.262 39.696 38.487 -0.089 0.000 2.205 178 N HN 0.232 nan 8.380 nan 0.000 0.600 179 Q N -0.767 118.892 119.800 -0.235 0.000 2.103 179 Q HA 0.456 4.796 4.340 -0.001 0.000 0.219 179 Q C -1.554 174.133 176.000 -0.521 0.000 0.784 179 Q CA 0.042 55.647 55.803 -0.331 0.000 1.014 179 Q CB 1.060 29.567 28.738 -0.385 0.000 1.183 179 Q HN 0.500 nan 8.270 nan 0.000 0.469 180 D N -1.030 119.093 120.400 -0.461 0.000 3.009 180 D HA 0.167 4.807 4.640 -0.001 0.000 0.318 180 D C -1.169 174.980 176.300 -0.251 0.000 1.273 180 D CA -0.688 52.996 54.000 -0.526 0.000 1.001 180 D CB 0.909 41.566 40.800 -0.237 0.000 1.411 180 D HN -0.189 nan 8.370 nan 0.000 0.577 181 D N 0.445 120.793 120.400 -0.087 0.000 2.525 181 D HA -0.073 4.566 4.640 -0.001 0.000 0.235 181 D C 0.780 177.048 176.300 -0.053 0.000 1.137 181 D CA 0.188 54.167 54.000 -0.035 0.000 0.868 181 D CB 0.956 41.746 40.800 -0.017 0.000 1.180 181 D HN 0.362 nan 8.370 nan 0.000 0.465 182 c N 2.903 121.466 118.600 -0.062 0.000 2.457 182 c HA 0.032 4.602 4.570 -0.001 0.000 0.278 182 c C 0.669 174.792 174.090 0.055 0.000 1.309 182 c CA 0.388 56.700 56.329 -0.028 0.000 1.735 182 c CB 0.057 42.519 42.510 -0.079 0.000 1.992 182 c HN 0.409 nan 8.230 nan 0.000 0.493 183 V N 0.493 120.378 119.914 -0.049 0.000 2.808 183 V HA 0.703 4.822 4.120 -0.001 0.000 0.308 183 V C -0.609 175.470 176.094 -0.025 0.000 1.099 183 V CA -0.062 62.238 62.300 -0.000 0.000 0.920 183 V CB 1.465 33.208 31.823 -0.133 0.000 1.014 183 V HN 0.379 nan 8.190 nan 0.000 0.425 184 A N 3.619 126.458 122.820 0.031 0.000 2.411 184 A HA 0.785 5.105 4.320 -0.001 0.000 0.285 184 A C -1.028 176.570 177.584 0.023 0.000 1.129 184 A CA -0.464 51.576 52.037 0.004 0.000 0.736 184 A CB 1.504 20.500 19.000 -0.007 0.000 1.186 184 A HN 0.732 nan 8.150 nan 0.000 0.445 185 V N 4.245 124.169 119.914 0.017 0.000 2.334 185 V HA 0.147 4.267 4.120 -0.001 0.000 0.267 185 V C 0.610 176.690 176.094 -0.024 0.000 1.040 185 V CA -0.488 61.813 62.300 0.000 0.000 0.866 185 V CB 0.541 32.361 31.823 -0.005 0.000 1.019 185 V HN 0.911 nan 8.190 nan 0.000 0.468 186 N N 2.683 121.370 118.700 -0.022 0.000 2.376 186 N HA 0.013 4.752 4.740 -0.001 0.000 0.177 186 N C 0.651 176.140 175.510 -0.035 0.000 1.024 186 N CA 0.869 53.901 53.050 -0.031 0.000 0.893 186 N CB 0.538 39.013 38.487 -0.020 0.000 0.980 186 N HN 0.791 nan 8.380 nan 0.000 0.439 187 S N -2.059 113.619 115.700 -0.037 0.000 2.611 187 S HA 0.667 5.137 4.470 -0.001 0.000 0.270 187 S C -0.411 174.155 174.600 -0.056 0.000 1.131 187 S CA -0.155 58.018 58.200 -0.045 0.000 0.826 187 S CB 1.887 65.064 63.200 -0.038 0.000 1.095 187 S HN 0.442 nan 8.310 nan 0.000 0.461 188 G N 0.472 109.229 108.800 -0.070 0.000 2.361 188 G HA2 0.401 4.360 3.960 -0.001 0.000 0.331 188 G HA3 0.401 4.360 3.960 -0.001 0.000 0.331 188 G C -2.206 172.618 174.900 -0.127 0.000 1.324 188 G CA -0.738 44.306 45.100 -0.094 0.000 0.984 188 G HN 0.868 nan 8.290 nan 0.000 0.586 189 E N 0.495 120.588 120.200 -0.179 0.000 2.314 189 E HA 0.496 4.845 4.350 -0.001 0.000 0.272 189 E C -0.621 175.759 176.600 -0.367 0.000 0.884 189 E CA -1.058 55.201 56.400 -0.235 0.000 0.753 189 E CB 1.748 31.312 29.700 -0.226 0.000 1.213 189 E HN 0.607 nan 8.360 nan 0.000 0.432 190 N N 1.583 120.073 118.700 -0.351 0.000 2.699 190 N HA -0.164 4.575 4.740 -0.001 0.000 0.257 190 N C -1.028 174.290 175.510 -0.320 0.000 1.077 190 N CA 0.866 53.659 53.050 -0.429 0.000 0.702 190 N CB -1.291 36.643 38.487 -0.923 0.000 0.886 190 N HN 0.473 nan 8.380 nan 0.000 0.549 191 I N 0.710 121.144 120.570 -0.226 0.000 2.441 191 I HA 0.440 4.609 4.170 -0.001 0.000 0.295 191 I C -0.368 175.662 176.117 -0.145 0.000 0.994 191 I CA -0.888 60.300 61.300 -0.188 0.000 1.144 191 I CB 1.671 39.534 38.000 -0.228 0.000 1.314 191 I HN 0.139 nan 8.210 nan 0.000 0.445 192 Y N 6.471 126.622 120.300 -0.248 0.000 2.361 192 Y HA 0.496 5.046 4.550 -0.001 0.000 0.328 192 Y C -1.797 174.010 175.900 -0.154 0.000 1.044 192 Y CA -0.958 57.008 58.100 -0.223 0.000 1.085 192 Y CB 1.634 40.003 38.460 -0.152 0.000 1.194 192 Y HN 0.450 nan 8.280 nan 0.000 0.438 193 F N 6.120 125.688 119.950 -0.638 0.000 2.477 193 F HA 0.716 5.242 4.527 -0.001 0.000 0.335 193 F C -0.956 174.582 175.800 -0.437 0.000 1.130 193 F CA -0.268 57.482 58.000 -0.415 0.000 0.948 193 F CB 1.229 40.079 39.000 -0.251 0.000 1.154 193 F HN 0.461 nan 8.300 nan 0.000 0.439 194 S N 3.197 118.535 115.700 -0.603 0.000 2.546 194 S HA 0.656 5.125 4.470 -0.001 0.000 0.274 194 S C 0.023 174.382 174.600 -0.402 0.000 1.121 194 S CA -0.370 57.591 58.200 -0.400 0.000 0.887 194 S CB 1.355 64.405 63.200 -0.250 0.000 1.094 194 S HN 1.869 nan 8.310 nan 0.000 0.474 195 G N 0.686 109.356 108.800 -0.217 0.000 2.273 195 G HA2 0.057 4.017 3.960 -0.001 0.000 0.280 195 G HA3 0.057 4.017 3.960 -0.001 0.000 0.280 195 G C 0.480 175.282 174.900 -0.164 0.000 1.047 195 G CA -0.016 44.999 45.100 -0.142 0.000 0.869 195 G HN 1.421 nan 8.290 nan 0.000 0.502 196 G N -1.347 107.356 108.800 -0.161 0.000 2.437 196 G HA2 0.598 4.557 3.960 -0.001 0.000 0.319 196 G HA3 0.598 4.557 3.960 -0.001 0.000 0.319 196 G C -0.895 174.098 174.900 0.155 0.000 1.158 196 G CA -0.914 44.167 45.100 -0.031 0.000 0.899 196 G HN 0.762 nan 8.290 nan 0.000 0.502 197 Y N 0.571 120.881 120.300 0.016 0.000 2.376 197 Y HA 0.453 5.003 4.550 -0.001 0.000 0.326 197 Y C -0.542 175.314 175.900 -0.073 0.000 0.970 197 Y CA -1.048 57.029 58.100 -0.038 0.000 1.248 197 Y CB 1.136 39.543 38.460 -0.089 0.000 1.117 197 Y HN 0.525 nan 8.280 nan 0.000 0.476 198 c N 4.377 122.768 118.600 -0.349 0.000 2.271 198 c HA 0.608 5.178 4.570 -0.001 0.000 0.323 198 c C 0.013 173.874 174.090 -0.381 0.000 1.245 198 c CA -0.599 55.576 56.329 -0.257 0.000 1.548 198 c CB -0.185 42.237 42.510 -0.146 0.000 2.214 198 c HN 0.806 nan 8.230 nan 0.000 0.477 199 S N 1.488 116.999 115.700 -0.315 0.000 2.503 199 S HA 0.650 5.120 4.470 -0.001 0.000 0.301 199 S C 0.881 175.459 174.600 -0.037 0.000 1.087 199 S CA 0.787 58.882 58.200 -0.174 0.000 1.042 199 S CB 1.107 64.294 63.200 -0.021 0.000 1.043 199 S HN 1.666 nan 8.310 nan 0.000 0.489 200 G N 2.737 111.528 108.800 -0.014 0.000 2.189 200 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.267 200 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.267 200 G C 0.656 175.532 174.900 -0.040 0.000 0.975 200 G CA 0.595 45.692 45.100 -0.004 0.000 0.644 200 G HN 1.203 nan 8.290 nan 0.000 0.537 201 G N -1.763 107.000 108.800 -0.060 0.000 2.945 201 G HA2 0.571 4.531 3.960 -0.001 0.000 0.156 201 G HA3 0.571 4.531 3.960 -0.001 0.000 0.156 201 G C 0.243 175.172 174.900 0.048 0.000 1.375 201 G CA 0.161 45.193 45.100 -0.115 0.000 1.039 201 G HN 0.480 nan 8.290 nan 0.000 0.586 202 H N -0.805 118.233 119.070 -0.055 0.000 2.674 202 H HA 0.417 4.973 4.556 -0.001 0.000 0.274 202 H C 1.030 176.313 175.328 -0.076 0.000 1.121 202 H CA -0.084 55.937 56.048 -0.043 0.000 1.132 202 H CB 0.706 30.459 29.762 -0.016 0.000 1.606 202 H HN 0.946 nan 8.280 nan 0.000 0.558 203 G N 0.916 109.715 108.800 -0.002 0.000 2.422 203 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.607 203 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.607 203 G C -1.228 173.562 174.900 -0.185 0.000 1.270 203 G CA -1.037 44.002 45.100 -0.101 0.000 0.992 203 G HN 0.087 nan 8.290 nan 0.000 0.499 204 L N 1.840 122.891 121.223 -0.286 0.000 2.270 204 L HA 0.532 4.872 4.340 -0.001 0.000 0.286 204 L C 0.268 176.880 176.870 -0.431 0.000 1.059 204 L CA -0.472 54.068 54.840 -0.501 0.000 0.839 204 L CB 0.990 42.574 42.059 -0.793 0.000 1.221 204 L HN 0.610 nan 8.230 nan 0.000 0.431 205 S N 3.623 119.158 115.700 -0.275 0.000 2.503 205 S HA 0.580 5.049 4.470 -0.001 0.000 0.301 205 S C -0.260 174.307 174.600 -0.054 0.000 1.087 205 S CA -0.854 57.250 58.200 -0.159 0.000 1.042 205 S CB 2.411 65.523 63.200 -0.148 0.000 1.043 205 S HN 0.207 nan 8.310 nan 0.000 0.489 206 I N 2.840 123.406 120.570 -0.006 0.000 2.452 206 I HA 0.531 4.701 4.170 -0.001 0.000 0.287 206 I C 1.146 177.205 176.117 -0.095 0.000 1.079 206 I CA 1.229 62.526 61.300 -0.005 0.000 1.387 206 I CB -0.476 37.519 38.000 -0.009 0.000 1.404 206 I HN 1.111 nan 8.210 nan 0.000 0.522 207 G N 5.114 113.861 108.800 -0.088 0.000 2.525 207 G HA2 -0.109 3.851 3.960 -0.001 0.000 0.685 207 G HA3 -0.109 3.851 3.960 -0.001 0.000 0.685 207 G C -0.284 174.518 174.900 -0.164 0.000 1.290 207 G CA -0.347 44.670 45.100 -0.137 0.000 0.915 207 G HN 0.890 nan 8.290 nan 0.000 0.548 208 S N -1.072 114.503 115.700 -0.207 0.000 2.549 208 S HA 0.564 5.033 4.470 -0.001 0.000 0.279 208 S C 0.229 174.773 174.600 -0.094 0.000 1.321 208 S CA 0.047 58.120 58.200 -0.212 0.000 1.054 208 S CB 1.490 64.578 63.200 -0.187 0.000 0.899 208 S HN 1.669 nan 8.310 nan 0.000 0.497 209 V N 3.568 123.436 119.914 -0.077 0.000 2.435 209 V HA 0.840 4.960 4.120 -0.001 0.000 0.290 209 V C 0.794 176.878 176.094 -0.016 0.000 1.030 209 V CA 0.453 62.727 62.300 -0.043 0.000 0.881 209 V CB 0.445 32.240 31.823 -0.046 0.000 0.983 209 V HN 1.560 nan 8.190 nan 0.000 0.445 210 G N 2.891 111.686 108.800 -0.008 0.000 2.784 210 G HA2 0.476 4.436 3.960 -0.001 0.000 0.686 210 G HA3 0.476 4.436 3.960 -0.001 0.000 0.686 210 G C 0.410 175.316 174.900 0.010 0.000 1.156 210 G CA -0.387 44.714 45.100 0.003 0.000 0.757 210 G HN 2.119 nan 8.290 nan 0.000 0.642 211 G N 0.124 108.929 108.800 0.009 0.000 2.142 211 G HA2 0.026 3.986 3.960 -0.001 0.000 0.225 211 G HA3 0.026 3.986 3.960 -0.001 0.000 0.225 211 G C 0.324 175.228 174.900 0.008 0.000 1.015 211 G CA 1.306 46.412 45.100 0.011 0.000 0.716 211 G HN 1.095 nan 8.290 nan 0.000 0.508 212 R N -1.211 119.291 120.500 0.002 0.000 2.947 212 R HA 0.674 5.013 4.340 -0.001 0.000 0.253 212 R C 1.873 178.170 176.300 -0.004 0.000 1.208 212 R CA -0.263 55.836 56.100 -0.002 0.000 1.012 212 R CB 0.247 30.543 30.300 -0.006 0.000 1.267 212 R HN 0.307 nan 8.270 nan 0.000 0.473 213 S N -0.404 115.291 115.700 -0.007 0.000 2.348 213 S HA -0.115 4.355 4.470 -0.001 0.000 0.221 213 S C 0.593 175.187 174.600 -0.011 0.000 1.033 213 S CA 1.173 59.368 58.200 -0.009 0.000 1.010 213 S CB -0.126 63.066 63.200 -0.012 0.000 0.891 213 S HN 0.560 nan 8.310 nan 0.000 0.442 214 D N 1.149 121.540 120.400 -0.015 0.000 2.408 214 D HA 0.353 4.993 4.640 -0.001 0.000 0.243 214 D C -0.962 175.327 176.300 -0.019 0.000 1.075 214 D CA -0.540 53.449 54.000 -0.018 0.000 0.832 214 D CB 0.765 41.551 40.800 -0.024 0.000 1.162 214 D HN 0.105 nan 8.370 nan 0.000 0.515 215 N N 2.499 121.189 118.700 -0.017 0.000 2.351 215 N HA 0.091 4.831 4.740 -0.001 0.000 0.254 215 N C -0.728 174.770 175.510 -0.020 0.000 1.241 215 N CA -0.162 52.878 53.050 -0.017 0.000 0.883 215 N CB 1.237 39.718 38.487 -0.010 0.000 1.202 215 N HN 0.253 nan 8.380 nan 0.000 0.512 216 T N 0.825 115.363 114.554 -0.026 0.000 2.779 216 T HA 0.411 4.761 4.350 -0.001 0.000 0.280 216 T C -0.019 174.656 174.700 -0.043 0.000 0.987 216 T CA -0.331 61.751 62.100 -0.030 0.000 0.966 216 T CB 2.448 71.299 68.868 -0.028 0.000 0.933 216 T HN -0.261 nan 8.240 nan 0.000 0.442 217 V N 4.389 124.277 119.914 -0.044 0.000 2.378 217 V HA 0.619 4.738 4.120 -0.001 0.000 0.288 217 V C -0.090 175.969 176.094 -0.059 0.000 1.016 217 V CA -0.702 61.563 62.300 -0.058 0.000 0.840 217 V CB 1.531 33.320 31.823 -0.056 0.000 0.994 217 V HN 0.757 nan 8.190 nan 0.000 0.431 218 K N 4.370 124.722 120.400 -0.080 0.000 2.501 218 K HA 0.473 4.793 4.320 -0.001 0.000 0.252 218 K C -0.294 176.243 176.600 -0.106 0.000 0.934 218 K CA -0.687 55.556 56.287 -0.074 0.000 0.797 218 K CB 1.243 33.704 32.500 -0.064 0.000 1.270 218 K HN 0.555 nan 8.250 nan 0.000 0.431 219 N N 1.926 120.575 118.700 -0.085 0.000 2.663 219 N HA -0.134 4.606 4.740 -0.001 0.000 0.263 219 N C -2.090 173.332 175.510 -0.147 0.000 1.109 219 N CA 0.723 53.714 53.050 -0.099 0.000 0.701 219 N CB -0.818 37.601 38.487 -0.114 0.000 0.879 219 N HN 0.274 nan 8.380 nan 0.000 0.550 220 V N 1.644 121.459 119.914 -0.165 0.000 2.495 220 V HA 0.645 4.764 4.120 -0.001 0.000 0.298 220 V C 0.424 176.291 176.094 -0.378 0.000 1.031 220 V CA -0.438 61.679 62.300 -0.305 0.000 0.871 220 V CB 2.149 33.763 31.823 -0.348 0.000 0.988 220 V HN 0.409 nan 8.190 nan 0.000 0.432 221 T N 5.208 119.462 114.554 -0.500 0.000 2.840 221 T HA 0.634 4.984 4.350 -0.001 0.000 0.287 221 T C -0.870 173.353 174.700 -0.794 0.000 0.991 221 T CA -0.168 61.645 62.100 -0.479 0.000 0.964 221 T CB 0.697 69.468 68.868 -0.162 0.000 0.954 221 T HN 0.280 nan 8.240 nan 0.000 0.438 222 F N 2.470 122.153 119.950 -0.446 0.000 2.427 222 F HA 0.729 5.256 4.527 -0.001 0.000 0.346 222 F C 0.240 175.893 175.800 -0.245 0.000 1.120 222 F CA -0.900 56.876 58.000 -0.373 0.000 1.033 222 F CB 1.463 40.108 39.000 -0.591 0.000 1.126 222 F HN 0.262 nan 8.300 nan 0.000 0.462 223 V N 2.522 122.411 119.914 -0.041 0.000 3.087 223 V HA 0.418 4.538 4.120 -0.001 0.000 0.306 223 V C -0.798 175.289 176.094 -0.013 0.000 1.187 223 V CA -0.867 61.404 62.300 -0.049 0.000 0.999 223 V CB 2.017 33.756 31.823 -0.141 0.000 1.049 223 V HN 0.766 nan 8.190 nan 0.000 0.431 224 D N 2.565 122.973 120.400 0.014 0.000 2.735 224 D HA -0.142 4.498 4.640 -0.001 0.000 0.235 224 D C -0.332 175.984 176.300 0.027 0.000 1.175 224 D CA 1.507 55.519 54.000 0.019 0.000 0.683 224 D CB -0.492 40.309 40.800 0.002 0.000 1.008 224 D HN 0.724 nan 8.370 nan 0.000 0.416 225 S N -0.380 115.352 115.700 0.053 0.000 2.595 225 S HA 0.725 5.195 4.470 -0.001 0.000 0.281 225 S C -0.400 174.215 174.600 0.025 0.000 1.117 225 S CA -0.853 57.396 58.200 0.080 0.000 0.873 225 S CB 2.323 65.653 63.200 0.217 0.000 1.108 225 S HN 0.117 nan 8.310 nan 0.000 0.477 226 T N 1.999 116.555 114.554 0.003 0.000 2.797 226 T HA 0.606 4.955 4.350 -0.001 0.000 0.279 226 T C -0.580 173.992 174.700 -0.213 0.000 0.991 226 T CA -0.342 61.696 62.100 -0.103 0.000 0.979 226 T CB 0.430 69.251 68.868 -0.078 0.000 0.943 226 T HN 0.409 nan 8.240 nan 0.000 0.444 227 I N 3.836 124.278 120.570 -0.214 0.000 2.362 227 I HA 0.583 4.753 4.170 -0.001 0.000 0.289 227 I C -0.561 175.416 176.117 -0.234 0.000 0.994 227 I CA -0.753 60.406 61.300 -0.234 0.000 1.158 227 I CB 1.445 39.337 38.000 -0.180 0.000 1.315 227 I HN 0.499 nan 8.210 nan 0.000 0.451 228 I N 6.341 126.746 120.570 -0.275 0.000 2.619 228 I HA 0.416 4.585 4.170 -0.001 0.000 0.292 228 I C -0.483 175.561 176.117 -0.121 0.000 1.100 228 I CA -0.303 60.878 61.300 -0.199 0.000 1.043 228 I CB 1.390 39.241 38.000 -0.248 0.000 1.239 228 I HN 0.608 nan 8.210 nan 0.000 0.420 229 N N 3.548 122.210 118.700 -0.063 0.000 2.714 229 N HA -0.162 4.578 4.740 -0.001 0.000 0.252 229 N C -1.048 174.446 175.510 -0.027 0.000 1.014 229 N CA 1.078 54.111 53.050 -0.028 0.000 0.735 229 N CB -0.974 37.516 38.487 0.005 0.000 0.924 229 N HN 0.555 nan 8.380 nan 0.000 0.540 230 S N -0.718 114.959 115.700 -0.038 0.000 2.648 230 S HA 0.374 4.843 4.470 -0.001 0.000 0.305 230 S C 0.888 175.492 174.600 0.006 0.000 1.094 230 S CA -0.894 57.302 58.200 -0.007 0.000 0.983 230 S CB 2.148 65.328 63.200 -0.032 0.000 1.101 230 S HN 0.024 nan 8.310 nan 0.000 0.514 231 D N 1.406 121.840 120.400 0.057 0.000 2.144 231 D HA 0.010 4.649 4.640 -0.001 0.000 0.200 231 D C -0.009 176.285 176.300 -0.010 0.000 0.978 231 D CA 1.438 55.438 54.000 -0.000 0.000 0.833 231 D CB -0.069 40.689 40.800 -0.069 0.000 0.961 231 D HN 0.556 nan 8.370 nan 0.000 0.470 232 N N -1.726 116.978 118.700 0.007 0.000 2.262 232 N HA 0.541 5.281 4.740 -0.001 0.000 0.295 232 N C 0.481 175.960 175.510 -0.052 0.000 1.161 232 N CA -0.622 52.434 53.050 0.011 0.000 0.767 232 N CB 2.392 40.891 38.487 0.020 0.000 1.499 232 N HN -0.073 nan 8.380 nan 0.000 0.476 233 G N -0.219 108.530 108.800 -0.085 0.000 2.600 233 G HA2 0.116 4.076 3.960 -0.001 0.000 0.225 233 G HA3 0.116 4.076 3.960 -0.001 0.000 0.225 233 G C -0.389 174.378 174.900 -0.222 0.000 1.623 233 G CA -0.012 44.998 45.100 -0.150 0.000 0.903 233 G HN 0.349 nan 8.290 nan 0.000 0.574 234 V N 1.354 121.084 119.914 -0.308 0.000 2.432 234 V HA 0.556 4.675 4.120 -0.001 0.000 0.271 234 V C 0.133 176.001 176.094 -0.377 0.000 1.046 234 V CA -0.251 61.731 62.300 -0.530 0.000 0.945 234 V CB 0.810 32.187 31.823 -0.743 0.000 0.992 234 V HN 0.491 nan 8.190 nan 0.000 0.471 235 R N 5.027 125.324 120.500 -0.338 0.000 2.564 235 R HA 0.652 4.991 4.340 -0.001 0.000 0.284 235 R C -1.703 174.468 176.300 -0.214 0.000 1.031 235 R CA -0.630 55.330 56.100 -0.233 0.000 0.904 235 R CB 1.622 31.819 30.300 -0.172 0.000 1.199 235 R HN 0.702 nan 8.270 nan 0.000 0.443 236 I N 5.321 125.750 120.570 -0.235 0.000 2.382 236 I HA 0.318 4.488 4.170 -0.001 0.000 0.286 236 I C -0.643 175.360 176.117 -0.190 0.000 1.002 236 I CA -0.792 60.368 61.300 -0.233 0.000 1.135 236 I CB 1.787 39.572 38.000 -0.359 0.000 1.288 236 I HN 0.526 nan 8.210 nan 0.000 0.448 237 K N 4.056 124.321 120.400 -0.225 0.000 2.413 237 K HA 0.640 4.960 4.320 -0.001 0.000 0.257 237 K C -0.591 175.892 176.600 -0.194 0.000 0.946 237 K CA -0.659 55.469 56.287 -0.265 0.000 0.823 237 K CB 1.746 33.832 32.500 -0.689 0.000 1.109 237 K HN 0.554 nan 8.250 nan 0.000 0.427 238 T N -0.209 114.313 114.554 -0.053 0.000 2.855 238 T HA 0.325 4.675 4.350 -0.001 0.000 0.281 238 T C -0.178 174.564 174.700 0.071 0.000 1.007 238 T CA -1.050 61.041 62.100 -0.014 0.000 1.009 238 T CB 0.900 69.766 68.868 -0.003 0.000 0.983 238 T HN 0.426 nan 8.240 nan 0.000 0.455 239 N N 2.023 120.766 118.700 0.071 0.000 2.513 239 N HA 0.176 4.915 4.740 -0.001 0.000 0.268 239 N C 0.047 175.603 175.510 0.077 0.000 1.180 239 N CA -0.352 52.771 53.050 0.122 0.000 0.948 239 N CB 0.832 39.375 38.487 0.094 0.000 1.083 239 N HN 0.748 nan 8.380 nan 0.000 0.455 240 I N 1.488 122.101 120.570 0.071 0.000 2.710 240 I HA -0.170 4.000 4.170 -0.001 0.000 0.286 240 I C 0.509 176.640 176.117 0.024 0.000 1.181 240 I CA 0.695 62.016 61.300 0.035 0.000 1.430 240 I CB 0.258 38.267 38.000 0.015 0.000 1.367 240 I HN 0.666 nan 8.210 nan 0.000 0.577 241 D N 3.718 124.128 120.400 0.016 0.000 2.907 241 D HA -0.172 4.467 4.640 -0.001 0.000 0.226 241 D C -0.444 175.863 176.300 0.013 0.000 1.141 241 D CA 1.344 55.350 54.000 0.011 0.000 0.779 241 D CB -0.906 39.898 40.800 0.007 0.000 1.095 241 D HN 0.808 nan 8.370 nan 0.000 0.430 242 T N -3.479 111.085 114.554 0.016 0.000 2.907 242 T HA 0.805 5.155 4.350 -0.001 0.000 0.290 242 T C 0.246 174.953 174.700 0.011 0.000 1.066 242 T CA -0.152 61.956 62.100 0.014 0.000 1.012 242 T CB 2.077 70.956 68.868 0.019 0.000 1.184 242 T HN 0.252 nan 8.240 nan 0.000 0.522 243 T N -2.220 112.339 114.554 0.008 0.000 2.912 243 T HA 0.889 5.239 4.350 -0.001 0.000 0.288 243 T C 0.237 174.940 174.700 0.004 0.000 1.030 243 T CA -0.227 61.877 62.100 0.006 0.000 1.020 243 T CB 1.363 70.234 68.868 0.005 0.000 1.056 243 T HN 1.631 nan 8.240 nan 0.000 0.480 244 G N 0.039 108.841 108.800 0.003 0.000 2.323 244 G HA2 0.498 4.458 3.960 -0.001 0.000 0.291 244 G HA3 0.498 4.458 3.960 -0.001 0.000 0.291 244 G C -1.345 173.556 174.900 0.002 0.000 1.278 244 G CA -0.199 44.901 45.100 -0.001 0.000 0.860 244 G HN 1.380 nan 8.290 nan 0.000 0.504 245 S N -1.353 114.345 115.700 -0.003 0.000 2.572 245 S HA 0.668 5.138 4.470 -0.001 0.000 0.274 245 S C -1.390 173.206 174.600 -0.005 0.000 1.150 245 S CA -0.474 57.727 58.200 0.003 0.000 0.944 245 S CB 1.813 65.015 63.200 0.003 0.000 1.071 245 S HN 1.340 nan 8.310 nan 0.000 0.479 246 V N 4.371 124.287 119.914 0.003 0.000 2.407 246 V HA 0.832 4.952 4.120 -0.001 0.000 0.291 246 V C -0.245 175.856 176.094 0.013 0.000 1.018 246 V CA -0.306 61.988 62.300 -0.011 0.000 0.842 246 V CB 1.143 32.943 31.823 -0.038 0.000 0.996 246 V HN 1.044 nan 8.190 nan 0.000 0.426 247 S N 2.287 117.991 115.700 0.007 0.000 2.556 247 S HA 0.639 5.109 4.470 -0.001 0.000 0.271 247 S C -0.911 173.704 174.600 0.025 0.000 1.135 247 S CA -0.651 57.571 58.200 0.037 0.000 0.858 247 S CB 2.236 65.463 63.200 0.043 0.000 1.114 247 S HN 0.759 nan 8.310 nan 0.000 0.468 248 D N -0.164 120.270 120.400 0.057 0.000 2.737 248 D HA -0.098 4.542 4.640 -0.001 0.000 0.243 248 D C -0.805 175.516 176.300 0.034 0.000 1.109 248 D CA 0.640 54.668 54.000 0.047 0.000 0.702 248 D CB -1.599 39.209 40.800 0.014 0.000 1.068 248 D HN 0.515 nan 8.370 nan 0.000 0.432 249 V N 0.902 120.871 119.914 0.092 0.000 2.370 249 V HA 0.441 4.561 4.120 -0.001 0.000 0.283 249 V C 0.646 176.880 176.094 0.232 0.000 1.023 249 V CA -0.035 62.332 62.300 0.112 0.000 0.857 249 V CB 2.171 34.066 31.823 0.120 0.000 0.985 249 V HN 0.129 nan 8.190 nan 0.000 0.443 250 T N 5.036 119.647 114.554 0.095 0.000 2.824 250 T HA 0.606 4.956 4.350 -0.001 0.000 0.282 250 T C -1.205 173.531 174.700 0.060 0.000 0.993 250 T CA -0.257 61.904 62.100 0.101 0.000 0.967 250 T CB 0.874 69.758 68.868 0.027 0.000 0.960 250 T HN 0.407 nan 8.240 nan 0.000 0.441 251 Y N 2.348 122.688 120.300 0.067 0.000 2.328 251 Y HA 0.560 5.109 4.550 -0.001 0.000 0.333 251 Y C 0.343 176.222 175.900 -0.035 0.000 0.958 251 Y CA -0.844 57.290 58.100 0.056 0.000 1.167 251 Y CB 1.447 39.904 38.460 -0.005 0.000 1.151 251 Y HN 0.379 nan 8.280 nan 0.000 0.470 252 K N 2.864 123.325 120.400 0.100 0.000 2.443 252 K HA 0.316 4.635 4.320 -0.001 0.000 0.252 252 K C -1.358 175.271 176.600 0.048 0.000 0.933 252 K CA -0.549 55.768 56.287 0.049 0.000 0.792 252 K CB 1.132 33.650 32.500 0.030 0.000 1.185 252 K HN 0.666 nan 8.250 nan 0.000 0.425 253 D N 2.885 123.316 120.400 0.052 0.000 2.828 253 D HA -0.169 4.471 4.640 -0.001 0.000 0.241 253 D C -0.598 175.730 176.300 0.045 0.000 1.142 253 D CA 0.887 54.932 54.000 0.077 0.000 0.755 253 D CB -0.553 40.287 40.800 0.068 0.000 1.014 253 D HN 0.332 nan 8.370 nan 0.000 0.420 254 I N 0.726 121.289 120.570 -0.012 0.000 2.377 254 I HA 0.248 4.417 4.170 -0.001 0.000 0.293 254 I C 0.951 176.863 176.117 -0.340 0.000 0.987 254 I CA -0.226 61.015 61.300 -0.098 0.000 1.185 254 I CB 1.737 39.699 38.000 -0.064 0.000 1.341 254 I HN -0.185 nan 8.210 nan 0.000 0.455 255 T N 7.312 121.679 114.554 -0.311 0.000 2.758 255 T HA 0.593 4.942 4.350 -0.001 0.000 0.285 255 T C 0.053 174.581 174.700 -0.287 0.000 0.981 255 T CA -0.444 61.380 62.100 -0.459 0.000 0.965 255 T CB 0.963 69.698 68.868 -0.222 0.000 0.927 255 T HN 0.244 nan 8.240 nan 0.000 0.448 256 L N 3.710 124.761 121.223 -0.287 0.000 2.287 256 L HA 0.505 4.845 4.340 -0.001 0.000 0.287 256 L C 0.102 176.901 176.870 -0.119 0.000 1.022 256 L CA -0.669 54.064 54.840 -0.179 0.000 0.814 256 L CB 1.214 43.174 42.059 -0.164 0.000 1.217 256 L HN 0.585 nan 8.230 nan 0.000 0.420 257 T N 0.650 115.145 114.554 -0.098 0.000 2.815 257 T HA 0.223 4.572 4.350 -0.001 0.000 0.289 257 T C 0.274 174.945 174.700 -0.050 0.000 1.000 257 T CA -0.500 61.566 62.100 -0.056 0.000 0.958 257 T CB 1.370 70.214 68.868 -0.040 0.000 0.944 257 T HN 0.592 nan 8.240 nan 0.000 0.442 258 S N 2.350 118.029 115.700 -0.035 0.000 3.711 258 S HA -0.116 4.354 4.470 -0.001 0.000 0.374 258 S C 0.364 174.939 174.600 -0.042 0.000 0.969 258 S CA -0.110 58.072 58.200 -0.030 0.000 1.198 258 S CB -1.216 61.974 63.200 -0.017 0.000 0.903 258 S HN 0.615 nan 8.310 nan 0.000 0.493 259 I N 1.081 121.619 120.570 -0.052 0.000 2.471 259 I HA 0.219 4.389 4.170 -0.001 0.000 0.286 259 I C 1.525 177.604 176.117 -0.063 0.000 1.079 259 I CA 0.338 61.603 61.300 -0.058 0.000 1.398 259 I CB 0.529 38.490 38.000 -0.064 0.000 1.403 259 I HN 0.426 nan 8.210 nan 0.000 0.530 260 A N 6.911 129.693 122.820 -0.063 0.000 1.935 260 A HA -0.011 4.308 4.320 -0.001 0.000 0.214 260 A C 1.910 179.411 177.584 -0.139 0.000 1.178 260 A CA 1.035 53.025 52.037 -0.079 0.000 0.640 260 A CB 0.108 19.075 19.000 -0.055 0.000 0.825 260 A HN 0.629 nan 8.150 nan 0.000 0.447 261 K N -2.297 117.995 120.400 -0.180 0.000 2.353 261 K HA 0.278 4.598 4.320 -0.001 0.000 0.206 261 K C -0.883 175.328 176.600 -0.649 0.000 1.191 261 K CA 0.635 56.679 56.287 -0.404 0.000 0.897 261 K CB 0.219 32.512 32.500 -0.346 0.000 1.283 261 K HN 0.413 nan 8.250 nan 0.000 0.477 262 Y N -0.416 119.853 120.300 -0.051 0.000 2.332 262 Y HA 0.340 4.889 4.550 -0.001 0.000 0.325 262 Y C 1.131 176.989 175.900 -0.071 0.000 1.054 262 Y CA -0.703 57.367 58.100 -0.049 0.000 1.119 262 Y CB 1.900 40.334 38.460 -0.042 0.000 1.168 262 Y HN 0.108 nan 8.280 nan 0.000 0.439 263 G N 2.787 111.625 108.800 0.065 0.000 2.404 263 G HA2 -0.026 3.934 3.960 -0.001 0.000 0.215 263 G HA3 -0.026 3.934 3.960 -0.001 0.000 0.215 263 G C 0.281 175.145 174.900 -0.061 0.000 1.174 263 G CA 0.760 45.847 45.100 -0.022 0.000 0.780 263 G HN 0.510 nan 8.290 nan 0.000 0.537 264 I N -0.437 120.123 120.570 -0.016 0.000 2.534 264 I HA 0.505 4.674 4.170 -0.001 0.000 0.288 264 I C -1.476 174.641 176.117 0.000 0.000 1.077 264 I CA -0.768 60.487 61.300 -0.075 0.000 1.051 264 I CB 2.969 40.885 38.000 -0.139 0.000 1.234 264 I HN -0.105 nan 8.210 nan 0.000 0.425 265 V N 7.561 127.434 119.914 -0.067 0.000 2.711 265 V HA 0.566 4.685 4.120 -0.001 0.000 0.304 265 V C -1.469 174.563 176.094 -0.104 0.000 1.097 265 V CA -0.302 61.924 62.300 -0.123 0.000 0.906 265 V CB 2.313 33.944 31.823 -0.321 0.000 1.015 265 V HN 0.397 nan 8.190 nan 0.000 0.427 266 V N 7.208 127.106 119.914 -0.028 0.000 2.376 266 V HA 0.575 4.694 4.120 -0.001 0.000 0.287 266 V C -0.495 175.609 176.094 0.016 0.000 1.015 266 V CA -0.420 61.883 62.300 0.005 0.000 0.834 266 V CB 1.565 33.489 31.823 0.168 0.000 1.001 266 V HN 0.950 nan 8.190 nan 0.000 0.428 267 Q N 3.609 123.407 119.800 -0.004 0.000 2.309 267 Q HA 0.430 4.770 4.340 -0.001 0.000 0.270 267 Q C -0.120 175.912 176.000 0.054 0.000 1.023 267 Q CA -0.346 55.473 55.803 0.027 0.000 0.758 267 Q CB 2.643 31.406 28.738 0.042 0.000 1.247 267 Q HN 0.640 nan 8.270 nan 0.000 0.455 268 Q N 1.174 121.004 119.800 0.050 0.000 2.320 268 Q HA 0.008 4.347 4.340 -0.001 0.000 0.201 268 Q C 0.230 176.259 176.000 0.048 0.000 0.910 268 Q CA 0.146 55.978 55.803 0.048 0.000 0.946 268 Q CB 0.376 29.139 28.738 0.041 0.000 1.062 268 Q HN 0.525 nan 8.270 nan 0.000 0.503 269 N N -1.326 117.404 118.700 0.050 0.000 2.351 269 N HA -0.049 4.691 4.740 -0.001 0.000 0.254 269 N C -0.796 174.736 175.510 0.036 0.000 1.241 269 N CA -0.482 52.586 53.050 0.030 0.000 0.883 269 N CB -0.406 38.081 38.487 0.001 0.000 1.202 269 N HN 0.075 nan 8.380 nan 0.000 0.512 270 Y N 1.104 121.385 120.300 -0.032 0.000 2.712 270 Y HA 0.299 4.848 4.550 -0.001 0.000 0.333 270 Y C 1.654 177.540 175.900 -0.023 0.000 1.225 270 Y CA 2.215 60.294 58.100 -0.034 0.000 1.499 270 Y CB 0.291 38.729 38.460 -0.037 0.000 1.288 270 Y HN 0.453 nan 8.280 nan 0.000 0.575 271 G N 3.466 111.935 108.800 -0.553 0.000 2.254 271 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.225 271 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.225 271 G C -0.369 174.404 174.900 -0.211 0.000 1.003 271 G CA 0.180 45.087 45.100 -0.321 0.000 0.622 271 G HN 0.786 nan 8.290 nan 0.000 0.507 272 D N 0.094 120.391 120.400 -0.172 0.000 2.634 272 D HA 0.386 5.025 4.640 -0.001 0.000 0.236 272 D C 1.307 177.553 176.300 -0.090 0.000 1.323 272 D CA 0.651 54.583 54.000 -0.112 0.000 0.884 272 D CB -0.068 40.692 40.800 -0.067 0.000 1.496 272 D HN 0.287 nan 8.370 nan 0.000 0.525 273 T N -1.608 112.882 114.554 -0.107 0.000 3.160 273 T HA -0.039 4.311 4.350 -0.001 0.000 0.257 273 T C 1.552 176.226 174.700 -0.042 0.000 1.147 273 T CA 0.791 62.849 62.100 -0.070 0.000 1.064 273 T CB -0.088 68.735 68.868 -0.074 0.000 0.949 273 T HN 0.174 nan 8.240 nan 0.000 0.526 274 S N -0.080 115.594 115.700 -0.042 0.000 2.593 274 S HA 0.253 4.723 4.470 -0.001 0.000 0.217 274 S C 0.662 175.248 174.600 -0.023 0.000 0.966 274 S CA -0.628 57.556 58.200 -0.027 0.000 0.914 274 S CB -0.136 63.048 63.200 -0.027 0.000 0.776 274 S HN 0.342 nan 8.310 nan 0.000 0.523 275 S N 1.668 117.353 115.700 -0.025 0.000 2.578 275 S HA 0.521 4.991 4.470 -0.001 0.000 0.301 275 S C -0.269 174.322 174.600 -0.015 0.000 1.091 275 S CA -0.651 57.537 58.200 -0.019 0.000 1.032 275 S CB 1.515 64.704 63.200 -0.020 0.000 1.064 275 S HN 0.448 nan 8.310 nan 0.000 0.508 276 T N 4.861 119.408 114.554 -0.012 0.000 2.933 276 T HA 0.138 4.488 4.350 -0.001 0.000 0.306 276 T C -2.334 172.361 174.700 -0.007 0.000 1.045 276 T CA -0.492 61.602 62.100 -0.010 0.000 1.143 276 T CB -0.325 68.537 68.868 -0.010 0.000 1.003 276 T HN 0.351 nan 8.240 nan 0.000 0.540 277 P HA 0.159 nan 4.420 nan 0.000 0.271 277 P C 0.308 177.608 177.300 0.001 0.000 1.216 277 P CA -0.357 62.744 63.100 0.002 0.000 0.776 277 P CB 0.288 31.991 31.700 0.005 0.000 0.881 278 T N -1.855 112.703 114.554 0.006 0.000 2.849 278 T HA 0.424 4.773 4.350 -0.001 0.000 0.276 278 T C 1.014 175.718 174.700 0.006 0.000 0.971 278 T CA -0.139 61.964 62.100 0.004 0.000 0.949 278 T CB 0.307 69.179 68.868 0.006 0.000 1.093 278 T HN 0.466 nan 8.240 nan 0.000 0.545 279 T N -4.176 110.380 114.554 0.003 0.000 3.084 279 T HA 0.340 4.689 4.350 -0.001 0.000 0.270 279 T C 1.867 176.571 174.700 0.007 0.000 1.008 279 T CA 0.206 62.308 62.100 0.003 0.000 0.900 279 T CB -0.307 68.559 68.868 -0.004 0.000 1.084 279 T HN 0.770 nan 8.240 nan 0.000 0.538 280 G N 1.192 109.997 108.800 0.009 0.000 2.598 280 G HA2 0.226 4.185 3.960 -0.001 0.000 0.215 280 G HA3 0.226 4.185 3.960 -0.001 0.000 0.215 280 G C 0.433 175.340 174.900 0.012 0.000 1.131 280 G CA 0.351 45.456 45.100 0.009 0.000 0.785 280 G HN 0.527 nan 8.290 nan 0.000 0.539 281 V N 2.705 122.629 119.914 0.016 0.000 2.313 281 V HA 0.253 4.372 4.120 -0.001 0.000 0.262 281 V C -2.282 173.829 176.094 0.030 0.000 1.011 281 V CA -1.774 60.536 62.300 0.017 0.000 0.858 281 V CB 1.298 33.128 31.823 0.012 0.000 1.104 281 V HN 0.024 nan 8.190 nan 0.000 0.456 282 P HA 0.265 nan 4.420 nan 0.000 0.268 282 P C -0.438 176.914 177.300 0.086 0.000 1.205 282 P CA 0.204 63.339 63.100 0.058 0.000 0.771 282 P CB 1.193 32.922 31.700 0.047 0.000 0.858 283 I N 2.752 123.415 120.570 0.156 0.000 2.359 283 I HA 0.268 4.438 4.170 -0.001 0.000 0.284 283 I C 0.666 177.024 176.117 0.402 0.000 1.018 283 I CA -0.175 61.260 61.300 0.224 0.000 1.173 283 I CB 1.120 39.273 38.000 0.255 0.000 1.326 283 I HN 0.307 nan 8.210 nan 0.000 0.462 284 T N 0.179 114.898 114.554 0.275 0.000 2.908 284 T HA 0.447 4.797 4.350 -0.001 0.000 0.290 284 T C -0.120 174.742 174.700 0.270 0.000 1.034 284 T CA -0.685 61.608 62.100 0.321 0.000 1.010 284 T CB 1.868 70.846 68.868 0.183 0.000 1.068 284 T HN 0.569 nan 8.240 nan 0.000 0.481 285 D N 0.131 120.724 120.400 0.321 0.000 2.746 285 D HA -0.195 4.445 4.640 -0.001 0.000 0.241 285 D C -0.941 175.493 176.300 0.225 0.000 1.140 285 D CA 0.465 54.607 54.000 0.237 0.000 0.707 285 D CB -1.526 39.363 40.800 0.147 0.000 1.034 285 D HN 0.666 nan 8.370 nan 0.000 0.423 286 F N 0.660 120.581 119.950 -0.048 0.000 2.411 286 F HA 0.503 5.029 4.527 -0.001 0.000 0.355 286 F C -0.213 175.574 175.800 -0.023 0.000 1.117 286 F CA -0.798 57.044 58.000 -0.263 0.000 1.139 286 F CB 0.724 39.113 39.000 -1.019 0.000 1.120 286 F HN -0.139 nan 8.300 nan 0.000 0.493 287 V N 7.885 127.765 119.914 -0.058 0.000 2.444 287 V HA 0.343 4.462 4.120 -0.001 0.000 0.294 287 V C -0.267 175.655 176.094 -0.285 0.000 1.022 287 V CA -0.755 61.478 62.300 -0.112 0.000 0.850 287 V CB 1.688 33.526 31.823 0.025 0.000 0.992 287 V HN 0.649 nan 8.190 nan 0.000 0.426 288 L N 4.243 125.216 121.223 -0.417 0.000 2.296 288 L HA 0.653 4.992 4.340 -0.001 0.000 0.286 288 L C -0.879 175.862 176.870 -0.214 0.000 1.023 288 L CA -0.284 54.272 54.840 -0.474 0.000 0.812 288 L CB 1.786 43.227 42.059 -1.030 0.000 1.223 288 L HN 0.605 nan 8.230 nan 0.000 0.421 289 D N 4.035 124.366 120.400 -0.115 0.000 2.402 289 D HA 0.170 4.810 4.640 -0.001 0.000 0.252 289 D C -0.298 175.993 176.300 -0.015 0.000 1.294 289 D CA -0.352 53.624 54.000 -0.041 0.000 0.948 289 D CB 0.690 41.488 40.800 -0.004 0.000 1.202 289 D HN 0.444 nan 8.370 nan 0.000 0.561 290 N N 2.797 121.492 118.700 -0.007 0.000 2.753 290 N HA -0.151 4.588 4.740 -0.001 0.000 0.252 290 N C -1.715 173.855 175.510 0.100 0.000 1.071 290 N CA 0.552 53.635 53.050 0.055 0.000 0.690 290 N CB -0.957 37.569 38.487 0.064 0.000 0.906 290 N HN 0.148 nan 8.380 nan 0.000 0.552 291 V N 2.556 122.472 119.914 0.002 0.000 2.370 291 V HA 0.610 4.730 4.120 -0.001 0.000 0.283 291 V C 0.288 176.368 176.094 -0.023 0.000 1.023 291 V CA -0.259 61.991 62.300 -0.083 0.000 0.857 291 V CB 1.275 32.965 31.823 -0.223 0.000 0.985 291 V HN 0.623 nan 8.190 nan 0.000 0.443 292 H N 2.099 121.120 119.070 -0.082 0.000 3.046 292 H HA 0.948 5.504 4.556 -0.001 0.000 0.361 292 H C -0.219 175.077 175.328 -0.053 0.000 1.235 292 H CA -0.212 55.799 56.048 -0.063 0.000 1.146 292 H CB 2.078 31.815 29.762 -0.042 0.000 1.859 292 H HN 0.978 nan 8.280 nan 0.000 0.548 293 G N 0.090 108.904 108.800 0.024 0.000 2.350 293 G HA2 0.405 4.365 3.960 -0.001 0.000 0.276 293 G HA3 0.405 4.365 3.960 -0.001 0.000 0.276 293 G C -1.477 173.417 174.900 -0.010 0.000 1.313 293 G CA -0.509 44.581 45.100 -0.017 0.000 0.903 293 G HN 1.245 nan 8.290 nan 0.000 0.490 294 S N -1.165 114.520 115.700 -0.024 0.000 2.503 294 S HA 0.812 5.282 4.470 -0.001 0.000 0.301 294 S C -0.645 173.935 174.600 -0.033 0.000 1.087 294 S CA -0.758 57.431 58.200 -0.018 0.000 1.042 294 S CB 2.059 65.254 63.200 -0.008 0.000 1.043 294 S HN 1.267 nan 8.310 nan 0.000 0.489 295 V N 2.725 122.621 119.914 -0.030 0.000 2.581 295 V HA 0.551 4.671 4.120 -0.001 0.000 0.303 295 V C 0.513 176.585 176.094 -0.037 0.000 1.041 295 V CA -0.858 61.419 62.300 -0.040 0.000 0.907 295 V CB 1.754 33.554 31.823 -0.039 0.000 0.994 295 V HN 0.982 nan 8.190 nan 0.000 0.442 296 V N 2.325 122.211 119.914 -0.047 0.000 3.185 296 V HA 0.269 4.388 4.120 -0.001 0.000 0.305 296 V C 1.540 177.608 176.094 -0.044 0.000 1.090 296 V CA 0.767 63.043 62.300 -0.040 0.000 1.107 296 V CB 1.191 32.989 31.823 -0.041 0.000 1.061 296 V HN 1.078 nan 8.190 nan 0.000 0.480 297 S N 0.969 116.648 115.700 -0.034 0.000 2.399 297 S HA -0.144 4.325 4.470 -0.001 0.000 0.231 297 S C 1.578 176.154 174.600 -0.040 0.000 1.022 297 S CA 1.216 59.398 58.200 -0.030 0.000 0.983 297 S CB -0.982 62.206 63.200 -0.021 0.000 0.803 297 S HN 1.575 nan 8.310 nan 0.000 0.480 298 S N 0.614 116.283 115.700 -0.050 0.000 2.671 298 S HA 0.465 4.934 4.470 -0.001 0.000 0.220 298 S C 0.839 175.378 174.600 -0.101 0.000 0.951 298 S CA -0.222 57.940 58.200 -0.063 0.000 0.932 298 S CB -0.284 62.883 63.200 -0.056 0.000 0.777 298 S HN 0.685 nan 8.310 nan 0.000 0.508 299 G N 0.201 108.934 108.800 -0.113 0.000 2.613 299 G HA2 0.597 4.556 3.960 -0.001 0.000 0.303 299 G HA3 0.597 4.556 3.960 -0.001 0.000 0.303 299 G C -1.102 173.704 174.900 -0.157 0.000 1.312 299 G CA -0.672 44.320 45.100 -0.180 0.000 1.036 299 G HN 0.235 nan 8.290 nan 0.000 0.513 300 T N 0.696 115.126 114.554 -0.205 0.000 2.824 300 T HA 0.256 4.605 4.350 -0.001 0.000 0.282 300 T C 0.861 175.582 174.700 0.035 0.000 0.993 300 T CA -0.663 61.407 62.100 -0.050 0.000 0.967 300 T CB 1.794 70.685 68.868 0.039 0.000 0.960 300 T HN 0.386 nan 8.240 nan 0.000 0.441 301 N N 2.047 120.779 118.700 0.053 0.000 2.028 301 N HA 0.039 4.779 4.740 -0.001 0.000 0.194 301 N C 0.316 175.884 175.510 0.097 0.000 1.050 301 N CA 1.231 54.313 53.050 0.055 0.000 0.848 301 N CB 0.043 38.559 38.487 0.049 0.000 1.038 301 N HN 0.590 nan 8.380 nan 0.000 0.423 302 I N 0.463 121.117 120.570 0.139 0.000 2.534 302 I HA 0.275 4.444 4.170 -0.001 0.000 0.288 302 I C -1.377 174.853 176.117 0.188 0.000 1.077 302 I CA -0.901 60.503 61.300 0.173 0.000 1.051 302 I CB 2.680 40.810 38.000 0.217 0.000 1.234 302 I HN -0.112 nan 8.210 nan 0.000 0.425 303 L N 7.997 129.315 121.223 0.159 0.000 2.376 303 L HA 0.665 5.004 4.340 -0.001 0.000 0.275 303 L C -1.413 175.510 176.870 0.088 0.000 0.987 303 L CA -0.126 54.771 54.840 0.095 0.000 0.828 303 L CB 1.532 43.587 42.059 -0.006 0.000 1.249 303 L HN 0.466 nan 8.230 nan 0.000 0.409 304 I N 4.122 124.759 120.570 0.112 0.000 2.411 304 I HA 0.357 4.527 4.170 -0.001 0.000 0.284 304 I C -0.252 175.905 176.117 0.067 0.000 1.012 304 I CA -0.058 61.327 61.300 0.142 0.000 1.119 304 I CB 1.807 39.935 38.000 0.214 0.000 1.261 304 I HN 0.578 nan 8.210 nan 0.000 0.448 305 S N 4.958 120.690 115.700 0.053 0.000 2.665 305 S HA 0.336 4.805 4.470 -0.001 0.000 0.230 305 S C -0.383 174.236 174.600 0.031 0.000 1.326 305 S CA -0.512 57.702 58.200 0.023 0.000 1.055 305 S CB 0.106 63.308 63.200 0.003 0.000 1.178 305 S HN 0.552 nan 8.310 nan 0.000 0.489 306 c N 1.925 120.532 118.600 0.010 0.000 2.365 306 c HA 0.832 5.401 4.570 -0.001 0.000 0.349 306 c C 1.458 175.533 174.090 -0.025 0.000 1.191 306 c CA -0.648 55.678 56.329 -0.005 0.000 2.114 306 c CB 0.717 43.184 42.510 -0.071 0.000 2.367 306 c HN 0.823 nan 8.230 nan 0.000 0.530 307 G N 1.200 109.989 108.800 -0.019 0.000 2.547 307 G HA2 0.429 4.389 3.960 -0.001 0.000 0.291 307 G HA3 0.429 4.389 3.960 -0.001 0.000 0.291 307 G C -0.357 174.517 174.900 -0.044 0.000 1.211 307 G CA -0.198 44.888 45.100 -0.024 0.000 0.950 307 G HN 0.814 nan 8.290 nan 0.000 0.504 308 S N -0.380 115.296 115.700 -0.040 0.000 2.509 308 S HA 0.372 4.841 4.470 -0.001 0.000 0.287 308 S C 1.493 176.065 174.600 -0.048 0.000 1.248 308 S CA 0.709 58.881 58.200 -0.048 0.000 1.089 308 S CB 0.529 63.707 63.200 -0.038 0.000 0.900 308 S HN 1.932 nan 8.310 nan 0.000 0.496 309 G N 2.757 111.517 108.800 -0.067 0.000 2.184 309 G HA2 -0.352 3.608 3.960 -0.001 0.000 0.264 309 G HA3 -0.352 3.608 3.960 -0.001 0.000 0.264 309 G C 0.789 175.658 174.900 -0.053 0.000 0.975 309 G CA 0.475 45.537 45.100 -0.063 0.000 0.642 309 G HN 1.081 nan 8.290 nan 0.000 0.536 310 S N -1.678 113.995 115.700 -0.045 0.000 2.634 310 S HA 0.484 4.953 4.470 -0.001 0.000 0.221 310 S C 0.508 175.111 174.600 0.004 0.000 0.952 310 S CA 0.331 58.524 58.200 -0.012 0.000 0.930 310 S CB 0.142 63.343 63.200 0.002 0.000 0.780 310 S HN 0.860 nan 8.310 nan 0.000 0.498 311 c N 2.366 120.921 118.600 -0.075 0.000 2.505 311 c HA 0.863 5.433 4.570 -0.001 0.000 0.342 311 c C -0.067 173.822 174.090 -0.335 0.000 1.121 311 c CA -0.718 55.531 56.329 -0.135 0.000 1.306 311 c CB 0.576 42.882 42.510 -0.339 0.000 1.897 311 c HN 0.647 nan 8.230 nan 0.000 0.446 312 S N 0.984 116.585 115.700 -0.165 0.000 2.588 312 S HA 0.738 5.208 4.470 -0.001 0.000 0.269 312 S C -0.969 173.689 174.600 0.097 0.000 1.157 312 S CA -0.261 57.832 58.200 -0.179 0.000 0.824 312 S CB 1.496 64.646 63.200 -0.084 0.000 1.126 312 S HN 0.971 nan 8.310 nan 0.000 0.464 313 D N -0.360 120.089 120.400 0.081 0.000 2.767 313 D HA -0.108 4.532 4.640 -0.001 0.000 0.239 313 D C -1.582 174.978 176.300 0.434 0.000 1.103 313 D CA 0.892 55.013 54.000 0.202 0.000 0.710 313 D CB -1.379 39.528 40.800 0.180 0.000 1.084 313 D HN 0.513 nan 8.370 nan 0.000 0.435 314 W N 0.604 121.916 121.300 0.019 0.000 2.391 314 W HA 0.551 5.210 4.660 -0.001 0.000 0.311 314 W C 0.388 176.902 176.519 -0.008 0.000 1.087 314 W CA -0.745 56.619 57.345 0.032 0.000 1.209 314 W CB 1.174 30.588 29.460 -0.076 0.000 1.273 314 W HN -0.128 nan 8.180 nan 0.000 0.482 315 T N 3.710 118.428 114.554 0.274 0.000 2.788 315 T HA 0.255 4.604 4.350 -0.001 0.000 0.296 315 T C -1.219 173.684 174.700 0.340 0.000 1.009 315 T CA -0.266 61.962 62.100 0.214 0.000 0.949 315 T CB 0.365 69.317 68.868 0.140 0.000 0.946 315 T HN 0.112 nan 8.240 nan 0.000 0.453 316 W N 2.754 124.040 121.300 -0.024 0.000 2.336 316 W HA 0.469 5.129 4.660 -0.001 0.000 0.315 316 W C 0.052 176.553 176.519 -0.029 0.000 1.016 316 W CA -0.902 56.404 57.345 -0.064 0.000 1.318 316 W CB 0.846 30.281 29.460 -0.041 0.000 1.247 316 W HN 0.376 nan 8.180 nan 0.000 0.414 317 T N 3.527 118.159 114.554 0.129 0.000 2.807 317 T HA 0.177 4.526 4.350 -0.001 0.000 0.279 317 T C -0.240 174.480 174.700 0.032 0.000 0.993 317 T CA -0.392 61.754 62.100 0.076 0.000 0.970 317 T CB 1.158 70.057 68.868 0.052 0.000 0.950 317 T HN 0.290 nan 8.240 nan 0.000 0.441 318 D N 1.419 121.842 120.400 0.038 0.000 2.689 318 D HA -0.126 4.514 4.640 -0.001 0.000 0.237 318 D C -0.398 175.904 176.300 0.003 0.000 1.148 318 D CA 0.547 54.558 54.000 0.018 0.000 0.656 318 D CB -0.944 39.861 40.800 0.008 0.000 1.050 318 D HN 0.236 nan 8.370 nan 0.000 0.426 319 V N 0.985 120.902 119.914 0.004 0.000 2.364 319 V HA 0.377 4.497 4.120 -0.001 0.000 0.272 319 V C 0.622 176.716 176.094 -0.001 0.000 1.036 319 V CA -0.112 62.158 62.300 -0.049 0.000 0.880 319 V CB 1.817 33.557 31.823 -0.139 0.000 0.991 319 V HN 0.242 nan 8.190 nan 0.000 0.460 320 S N 5.197 120.902 115.700 0.009 0.000 2.395 320 S HA 0.573 5.042 4.470 -0.001 0.000 0.207 320 S C -0.943 173.674 174.600 0.029 0.000 1.454 320 S CA -0.387 57.831 58.200 0.030 0.000 1.211 320 S CB 0.686 63.908 63.200 0.037 0.000 1.093 320 S HN 0.420 nan 8.310 nan 0.000 0.472 321 V N 4.348 124.266 119.914 0.007 0.000 2.495 321 V HA 0.873 4.993 4.120 -0.001 0.000 0.298 321 V C -0.077 176.023 176.094 0.009 0.000 1.031 321 V CA -0.389 61.908 62.300 -0.006 0.000 0.871 321 V CB 1.678 33.477 31.823 -0.040 0.000 0.988 321 V HN 0.923 nan 8.190 nan 0.000 0.432 322 S N 2.190 117.893 115.700 0.006 0.000 2.643 322 S HA 0.899 5.369 4.470 -0.001 0.000 0.270 322 S C 0.318 174.919 174.600 0.001 0.000 1.166 322 S CA 0.223 58.428 58.200 0.009 0.000 0.815 322 S CB 1.807 65.016 63.200 0.014 0.000 1.139 322 S HN 2.014 nan 8.310 nan 0.000 0.472 323 G N -0.449 108.352 108.800 0.001 0.000 2.339 323 G HA2 0.097 4.057 3.960 -0.001 0.000 0.209 323 G HA3 0.097 4.057 3.960 -0.001 0.000 0.209 323 G C 0.591 175.484 174.900 -0.012 0.000 1.015 323 G CA 0.220 45.316 45.100 -0.006 0.000 0.635 323 G HN 1.584 nan 8.290 nan 0.000 0.499 324 G N 0.138 108.930 108.800 -0.012 0.000 2.557 324 G HA2 0.589 4.548 3.960 -0.001 0.000 0.302 324 G HA3 0.589 4.548 3.960 -0.001 0.000 0.302 324 G C 0.034 174.930 174.900 -0.006 0.000 1.311 324 G CA -0.342 44.746 45.100 -0.020 0.000 1.030 324 G HN 0.461 nan 8.290 nan 0.000 0.509 325 K N -0.255 120.139 120.400 -0.010 0.000 2.219 325 K HA 0.340 4.660 4.320 -0.001 0.000 0.258 325 K C 0.114 176.729 176.600 0.024 0.000 1.008 325 K CA -0.051 56.239 56.287 0.005 0.000 0.928 325 K CB 0.584 33.083 32.500 -0.001 0.000 0.983 325 K HN 0.552 nan 8.250 nan 0.000 0.484 326 T N -1.600 112.973 114.554 0.031 0.000 2.767 326 T HA 0.128 4.478 4.350 -0.001 0.000 0.288 326 T C 0.237 174.967 174.700 0.050 0.000 0.963 326 T CA -0.896 61.232 62.100 0.047 0.000 1.019 326 T CB 1.398 70.292 68.868 0.043 0.000 0.923 326 T HN 0.399 nan 8.240 nan 0.000 0.468 327 S N 2.015 117.757 115.700 0.070 0.000 2.549 327 S HA 0.220 4.690 4.470 -0.001 0.000 0.283 327 S C 1.344 175.974 174.600 0.051 0.000 1.320 327 S CA -0.330 57.912 58.200 0.070 0.000 1.058 327 S CB 0.124 63.384 63.200 0.099 0.000 0.882 327 S HN 0.898 nan 8.310 nan 0.000 0.498 328 S N 3.378 119.101 115.700 0.039 0.000 2.556 328 S HA 0.267 4.736 4.470 -0.001 0.000 0.216 328 S C 0.512 175.126 174.600 0.023 0.000 0.970 328 S CA -0.348 57.868 58.200 0.027 0.000 0.912 328 S CB -0.065 63.146 63.200 0.019 0.000 0.790 328 S HN 0.748 nan 8.310 nan 0.000 0.504 329 K N 0.879 121.299 120.400 0.033 0.000 2.593 329 K HA 0.345 4.664 4.320 -0.001 0.000 0.208 329 K C -0.593 176.021 176.600 0.024 0.000 1.051 329 K CA -0.347 55.956 56.287 0.026 0.000 1.111 329 K CB 0.191 32.711 32.500 0.032 0.000 0.849 329 K HN 0.294 nan 8.250 nan 0.000 0.479 330 c N 1.872 120.487 118.600 0.026 0.000 2.604 330 c HA 0.341 4.911 4.570 -0.001 0.000 0.396 330 c C 0.967 175.055 174.090 -0.005 0.000 1.282 330 c CA -0.478 55.863 56.329 0.020 0.000 2.292 330 c CB 0.336 42.865 42.510 0.032 0.000 2.633 330 c HN 0.505 nan 8.230 nan 0.000 0.620 331 T N -0.129 114.416 114.554 -0.016 0.000 2.916 331 T HA 0.430 4.780 4.350 -0.001 0.000 0.298 331 T C -0.314 174.345 174.700 -0.067 0.000 1.031 331 T CA -0.554 61.524 62.100 -0.036 0.000 0.993 331 T CB 0.857 69.709 68.868 -0.027 0.000 1.045 331 T HN 0.751 nan 8.240 nan 0.000 0.454 332 N N 0.366 119.013 118.700 -0.088 0.000 2.740 332 N HA -0.124 4.616 4.740 -0.001 0.000 0.248 332 N C -0.160 175.225 175.510 -0.209 0.000 1.062 332 N CA 0.471 53.444 53.050 -0.129 0.000 0.704 332 N CB -1.539 36.880 38.487 -0.113 0.000 0.968 332 N HN 0.699 nan 8.380 nan 0.000 0.547 333 V N 1.359 121.150 119.914 -0.204 0.000 2.485 333 V HA 0.083 4.202 4.120 -0.001 0.000 0.287 333 V C -1.304 174.551 176.094 -0.399 0.000 1.022 333 V CA -0.711 61.407 62.300 -0.303 0.000 1.067 333 V CB 0.244 31.944 31.823 -0.204 0.000 0.967 333 V HN 0.115 nan 8.190 nan 0.000 0.479 334 P HA 0.062 nan 4.420 nan 0.000 0.266 334 P C 0.015 177.076 177.300 -0.399 0.000 1.193 334 P CA 0.081 62.823 63.100 -0.597 0.000 0.770 334 P CB 0.308 31.391 31.700 -1.028 0.000 0.836 335 S N 1.580 117.120 115.700 -0.267 0.000 2.562 335 S HA 0.384 4.854 4.470 -0.001 0.000 0.281 335 S C 1.333 175.833 174.600 -0.167 0.000 1.333 335 S CA 0.455 58.545 58.200 -0.183 0.000 1.052 335 S CB -0.203 62.924 63.200 -0.122 0.000 0.884 335 S HN 0.983 nan 8.310 nan 0.000 0.506 336 G N 1.958 110.675 108.800 -0.138 0.000 2.258 336 G HA2 -0.005 3.955 3.960 -0.001 0.000 0.233 336 G HA3 -0.005 3.955 3.960 -0.001 0.000 0.233 336 G C 0.237 175.029 174.900 -0.180 0.000 1.006 336 G CA 0.009 45.049 45.100 -0.100 0.000 0.620 336 G HN 1.673 nan 8.290 nan 0.000 0.511 337 A N -0.669 121.910 122.820 -0.401 0.000 2.288 337 A HA 0.995 5.315 4.320 -0.001 0.000 0.328 337 A C 0.236 177.562 177.584 -0.431 0.000 1.123 337 A CA 0.666 52.223 52.037 -0.801 0.000 0.861 337 A CB 1.815 19.916 19.000 -1.499 0.000 1.272 337 A HN 1.875 nan 8.150 nan 0.000 0.490 338 S N -1.486 114.028 115.700 -0.310 0.000 2.611 338 S HA 0.550 5.020 4.470 -0.001 0.000 0.268 338 S C -0.719 173.963 174.600 0.137 0.000 1.156 338 S CA -0.475 57.700 58.200 -0.041 0.000 0.817 338 S CB 0.513 63.732 63.200 0.031 0.000 1.122 338 S HN 1.109 nan 8.310 nan 0.000 0.466 339 c N 0.000 118.666 118.600 0.110 0.000 2.653 339 c HA 0.000 4.569 4.570 -0.001 0.000 0.325 339 c CA 0.000 56.422 56.329 0.155 0.000 1.963 339 c CB 0.000 42.576 42.510 0.110 0.000 2.134 339 c HN 0.000 nan 8.230 nan 0.000 0.568