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 1qw0_1_A DATA FIRST_RESID 1 DATA SEQUENCE DITVYNGQHK EAATAVAKAF EQETGIKVTL NSGKSEQLAG QLKEEGDKTP DATA SEQUENCE ADVFYTEQTA TFADLSEAGL LAPISEQTIQ QTAQKGVPLA PKKDWIALSG DATA SEQUENCE RSRVVVYDHT KLSEKDMEKS VLDYATPKWK GKIGYVSTSG AFLEQVVALS DATA SEQUENCE KMKGDKVALN WLKGLKENGK LYAKLSVALQ AVENGEVPAA LINNYYWYNL DATA SEQUENCE AKEKGVENLK SRLYFVRHQD PGALVSYSGA AVLKASKNQA EAQKFVDFLA DATA SEQUENCE SKKGQEALVA ARAEYPLRAD VVSPFNLEPY EKLEAPVVSA TTAQDKEHAI DATA SEQUENCE KLIEEAGL 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.295 176.300 -0.008 0.000 2.045 1 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 1 D CB 0.000 40.792 40.800 -0.014 0.000 0.688 2 I N -2.796 117.755 120.570 -0.032 0.000 3.042 2 I HA 0.804 4.945 4.170 -0.047 0.000 0.310 2 I C -0.746 175.316 176.117 -0.092 0.000 1.117 2 I CA -0.606 60.651 61.300 -0.071 0.000 1.003 2 I CB 2.641 40.569 38.000 -0.121 0.000 1.228 2 I HN 0.084 nan 8.210 nan 0.000 0.443 3 T N 3.120 117.630 114.554 -0.073 0.000 2.792 3 T HA 0.556 4.878 4.350 -0.047 0.000 0.280 3 T C -0.592 174.095 174.700 -0.021 0.000 0.990 3 T CA -0.396 61.690 62.100 -0.023 0.000 0.960 3 T CB 1.641 70.528 68.868 0.032 0.000 0.939 3 T HN 0.407 nan 8.240 nan 0.000 0.439 4 V N 4.770 124.694 119.914 0.018 0.000 2.378 4 V HA 0.324 4.416 4.120 -0.047 0.000 0.288 4 V C -0.909 175.378 176.094 0.322 0.000 1.016 4 V CA -1.027 61.325 62.300 0.087 0.000 0.840 4 V CB 0.781 32.558 31.823 -0.077 0.000 0.994 4 V HN 0.733 nan 8.190 nan 0.000 0.431 5 Y N 3.636 124.038 120.300 0.170 0.000 2.480 5 Y HA 0.273 4.795 4.550 -0.047 0.000 0.341 5 Y C 0.653 176.783 175.900 0.383 0.000 1.031 5 Y CA -0.711 57.517 58.100 0.214 0.000 1.295 5 Y CB 0.385 38.927 38.460 0.137 0.000 1.162 5 Y HN 0.707 nan 8.280 nan 0.000 0.523 6 N N 1.562 120.498 118.700 0.393 0.000 2.476 6 N HA 0.341 5.053 4.740 -0.047 0.000 0.257 6 N C 0.643 176.305 175.510 0.254 0.000 0.970 6 N CA -0.188 53.074 53.050 0.353 0.000 0.938 6 N CB 1.146 39.795 38.487 0.270 0.000 1.144 6 N HN 0.711 nan 8.380 nan 0.000 0.500 7 G N 1.648 110.580 108.800 0.220 0.000 2.986 7 G HA2 -0.052 3.880 3.960 -0.047 0.000 0.213 7 G HA3 -0.052 3.880 3.960 -0.047 0.000 0.213 7 G C 0.473 175.368 174.900 -0.009 0.000 1.156 7 G CA 0.069 45.233 45.100 0.105 0.000 0.763 7 G HN 0.560 nan 8.290 nan 0.000 0.547 8 Q N 0.771 120.547 119.800 -0.040 0.000 2.312 8 Q HA 0.133 4.444 4.340 -0.047 0.000 0.236 8 Q C 0.408 176.428 176.000 0.033 0.000 0.965 8 Q CA -0.782 54.968 55.803 -0.089 0.000 0.894 8 Q CB 0.141 28.715 28.738 -0.273 0.000 1.225 8 Q HN 0.470 nan 8.270 nan 0.000 0.478 9 H N 2.003 121.032 119.070 -0.069 0.000 3.209 9 H HA -0.132 4.396 4.556 -0.046 0.000 0.297 9 H C 0.620 175.963 175.328 0.024 0.000 0.936 9 H CA 1.052 57.073 56.048 -0.044 0.000 1.392 9 H CB 0.678 30.375 29.762 -0.107 0.000 1.349 9 H HN 0.804 nan 8.280 nan 0.000 0.568 10 K N 5.077 125.241 120.400 -0.393 0.000 2.097 10 K HA -0.168 4.124 4.320 -0.047 0.000 0.206 10 K C 2.104 178.486 176.600 -0.364 0.000 1.049 10 K CA 1.726 57.850 56.287 -0.271 0.000 0.933 10 K CB -0.402 32.011 32.500 -0.144 0.000 0.717 10 K HN 0.867 nan 8.250 nan 0.000 0.442 11 E N -0.543 119.202 120.200 -0.758 0.000 2.077 11 E HA -0.061 4.261 4.350 -0.047 0.000 0.193 11 E C 2.444 178.958 176.600 -0.143 0.000 0.989 11 E CA 0.858 57.041 56.400 -0.362 0.000 0.800 11 E CB -0.153 29.448 29.700 -0.165 0.000 0.746 11 E HN 0.608 nan 8.360 nan 0.000 0.452 12 A N 1.159 123.901 122.820 -0.129 0.000 1.877 12 A HA -0.118 4.174 4.320 -0.047 0.000 0.216 12 A C 2.346 180.029 177.584 0.164 0.000 1.186 12 A CA 1.708 53.827 52.037 0.136 0.000 0.620 12 A CB -0.638 18.509 19.000 0.245 0.000 0.822 12 A HN 0.328 nan 8.150 nan 0.000 0.443 13 A N -1.050 121.873 122.820 0.173 0.000 1.902 13 A HA -0.074 4.217 4.320 -0.047 0.000 0.217 13 A C 2.286 179.925 177.584 0.091 0.000 1.181 13 A CA 2.254 54.424 52.037 0.222 0.000 0.623 13 A CB -1.286 17.873 19.000 0.265 0.000 0.818 13 A HN 0.424 nan 8.150 nan 0.000 0.443 14 T N 0.260 114.841 114.554 0.046 0.000 2.788 14 T HA -0.024 4.298 4.350 -0.047 0.000 0.268 14 T C 2.155 176.893 174.700 0.064 0.000 1.044 14 T CA 1.544 63.665 62.100 0.035 0.000 1.139 14 T CB -0.356 68.514 68.868 0.003 0.000 0.867 14 T HN 0.591 nan 8.240 nan 0.000 0.454 15 A N 1.428 124.297 122.820 0.081 0.000 1.897 15 A HA 0.002 4.294 4.320 -0.047 0.000 0.215 15 A C 2.649 180.323 177.584 0.150 0.000 1.181 15 A CA 1.527 53.628 52.037 0.106 0.000 0.620 15 A CB -0.905 18.162 19.000 0.110 0.000 0.821 15 A HN 0.473 nan 8.150 nan 0.000 0.443 16 V N -2.377 117.638 119.914 0.169 0.000 2.515 16 V HA -0.007 4.085 4.120 -0.047 0.000 0.250 16 V C 2.452 178.736 176.094 0.318 0.000 1.058 16 V CA 1.725 64.170 62.300 0.241 0.000 1.064 16 V CB -1.374 30.532 31.823 0.138 0.000 0.675 16 V HN 0.474 nan 8.190 nan 0.000 0.461 17 A N 0.998 123.948 122.820 0.217 0.000 1.873 17 A HA -0.044 4.247 4.320 -0.047 0.000 0.215 17 A C 2.504 180.190 177.584 0.171 0.000 1.186 17 A CA 2.863 55.019 52.037 0.198 0.000 0.616 17 A CB -0.995 18.040 19.000 0.059 0.000 0.823 17 A HN 0.714 nan 8.150 nan 0.000 0.442 18 K N -0.433 120.039 120.400 0.121 0.000 2.057 18 K HA 0.177 4.469 4.320 -0.047 0.000 0.207 18 K C 2.339 178.989 176.600 0.084 0.000 1.049 18 K CA 1.920 58.255 56.287 0.080 0.000 0.931 18 K CB -1.394 31.145 32.500 0.064 0.000 0.714 18 K HN 0.919 nan 8.250 nan 0.000 0.440 19 A N -0.280 122.633 122.820 0.155 0.000 1.969 19 A HA 0.125 4.417 4.320 -0.047 0.000 0.218 19 A C 2.159 179.750 177.584 0.011 0.000 1.169 19 A CA 1.508 53.658 52.037 0.189 0.000 0.635 19 A CB -0.489 18.736 19.000 0.376 0.000 0.810 19 A HN 0.614 nan 8.150 nan 0.000 0.445 20 F N 1.169 120.939 119.950 -0.301 0.000 2.084 20 F HA -0.024 4.475 4.527 -0.047 0.000 0.296 20 F C 2.640 178.213 175.800 -0.378 0.000 1.111 20 F CA 2.156 59.703 58.000 -0.755 0.000 1.224 20 F CB -0.793 38.003 39.000 -0.340 0.000 0.991 20 F HN 0.341 nan 8.300 nan 0.000 0.471 21 E N 0.263 120.336 120.200 -0.212 0.000 2.153 21 E HA -0.183 4.139 4.350 -0.047 0.000 0.194 21 E C 2.015 178.480 176.600 -0.225 0.000 0.988 21 E CA 1.801 58.051 56.400 -0.251 0.000 0.811 21 E CB -1.541 28.106 29.700 -0.089 0.000 0.746 21 E HN 0.651 nan 8.360 nan 0.000 0.466 22 Q N 0.068 119.776 119.800 -0.153 0.000 2.123 22 Q HA -0.008 4.303 4.340 -0.047 0.000 0.199 22 Q C 2.085 178.006 176.000 -0.131 0.000 0.966 22 Q CA 1.876 57.618 55.803 -0.102 0.000 0.845 22 Q CB -0.373 28.346 28.738 -0.032 0.000 0.907 22 Q HN 0.677 nan 8.270 nan 0.000 0.439 23 E N 0.248 120.332 120.200 -0.193 0.000 2.158 23 E HA -0.092 4.229 4.350 -0.047 0.000 0.191 23 E C 2.016 178.472 176.600 -0.241 0.000 0.982 23 E CA 2.165 58.465 56.400 -0.168 0.000 0.823 23 E CB 0.146 29.767 29.700 -0.130 0.000 0.766 23 E HN 0.739 nan 8.360 nan 0.000 0.468 24 T N -5.322 108.975 114.554 -0.428 0.000 2.987 24 T HA 0.344 4.666 4.350 -0.047 0.000 0.248 24 T C 1.610 176.113 174.700 -0.328 0.000 0.997 24 T CA 0.460 62.300 62.100 -0.433 0.000 1.013 24 T CB 0.484 68.878 68.868 -0.790 0.000 1.077 24 T HN 0.284 nan 8.240 nan 0.000 0.483 25 G N 1.771 110.374 108.800 -0.329 0.000 2.176 25 G HA2 -0.179 3.753 3.960 -0.047 0.000 0.253 25 G HA3 -0.179 3.753 3.960 -0.047 0.000 0.253 25 G C -0.008 174.768 174.900 -0.206 0.000 0.979 25 G CA 0.043 45.015 45.100 -0.214 0.000 0.641 25 G HN 0.678 nan 8.290 nan 0.000 0.530 26 I N 1.492 121.874 120.570 -0.313 0.000 2.352 26 I HA 0.275 4.417 4.170 -0.047 0.000 0.290 26 I C 0.843 176.901 176.117 -0.098 0.000 1.036 26 I CA -0.533 60.656 61.300 -0.185 0.000 1.336 26 I CB 1.245 39.154 38.000 -0.152 0.000 1.407 26 I HN -0.047 nan 8.210 nan 0.000 0.497 27 K N 5.960 126.334 120.400 -0.044 0.000 2.218 27 K HA 0.430 4.721 4.320 -0.047 0.000 0.276 27 K C -1.080 175.513 176.600 -0.012 0.000 1.022 27 K CA -0.344 55.928 56.287 -0.025 0.000 0.946 27 K CB 1.302 33.784 32.500 -0.030 0.000 1.000 27 K HN 0.375 nan 8.250 nan 0.000 0.468 28 V N 3.144 123.042 119.914 -0.027 0.000 2.448 28 V HA 0.224 4.315 4.120 -0.047 0.000 0.295 28 V C -0.297 175.753 176.094 -0.073 0.000 1.025 28 V CA -0.762 61.477 62.300 -0.102 0.000 0.859 28 V CB 1.807 33.517 31.823 -0.189 0.000 0.988 28 V HN 0.792 nan 8.190 nan 0.000 0.431 29 T N 6.570 121.083 114.554 -0.068 0.000 2.749 29 T HA 0.587 4.908 4.350 -0.047 0.000 0.287 29 T C -0.222 174.468 174.700 -0.017 0.000 0.970 29 T CA -0.241 61.841 62.100 -0.029 0.000 0.980 29 T CB 0.588 69.452 68.868 -0.007 0.000 0.924 29 T HN 0.350 nan 8.240 nan 0.000 0.456 30 L N 4.162 125.383 121.223 -0.003 0.000 2.292 30 L HA 0.443 4.755 4.340 -0.047 0.000 0.284 30 L C 0.891 177.782 176.870 0.034 0.000 1.065 30 L CA -0.529 54.329 54.840 0.029 0.000 0.806 30 L CB 0.627 42.703 42.059 0.028 0.000 1.175 30 L HN 0.606 nan 8.230 nan 0.000 0.431 31 N N 2.044 120.777 118.700 0.055 0.000 2.564 31 N HA 0.258 4.970 4.740 -0.047 0.000 0.248 31 N C -1.098 174.380 175.510 -0.053 0.000 0.986 31 N CA -0.244 52.781 53.050 -0.043 0.000 0.921 31 N CB 1.023 39.419 38.487 -0.152 0.000 1.136 31 N HN 0.565 nan 8.380 nan 0.000 0.509 32 S N 1.171 116.853 115.700 -0.030 0.000 2.654 32 S HA 0.885 5.327 4.470 -0.047 0.000 0.283 32 S C 0.384 174.970 174.600 -0.023 0.000 1.180 32 S CA -0.431 57.773 58.200 0.007 0.000 1.021 32 S CB 1.792 65.005 63.200 0.022 0.000 1.018 32 S HN 0.820 nan 8.310 nan 0.000 0.532 33 G N -0.031 108.777 108.800 0.012 0.000 2.364 33 G HA2 0.529 4.461 3.960 -0.047 0.000 0.286 33 G HA3 0.529 4.461 3.960 -0.047 0.000 0.286 33 G C -1.407 173.515 174.900 0.038 0.000 1.241 33 G CA -0.306 44.796 45.100 0.004 0.000 0.887 33 G HN 0.816 nan 8.290 nan 0.000 0.484 34 K N 0.066 120.485 120.400 0.032 0.000 2.174 34 K HA 0.720 5.012 4.320 -0.047 0.000 0.275 34 K C 1.372 178.022 176.600 0.084 0.000 1.015 34 K CA 0.581 56.896 56.287 0.047 0.000 0.933 34 K CB 1.004 33.522 32.500 0.030 0.000 1.025 34 K HN 0.820 nan 8.250 nan 0.000 0.463 35 S N 0.997 116.762 115.700 0.107 0.000 2.359 35 S HA -0.195 4.247 4.470 -0.047 0.000 0.224 35 S C 1.889 176.600 174.600 0.184 0.000 1.035 35 S CA 2.051 60.383 58.200 0.221 0.000 1.018 35 S CB -0.121 63.136 63.200 0.094 0.000 0.876 35 S HN 0.882 nan 8.310 nan 0.000 0.448 36 E N 1.080 121.329 120.200 0.082 0.000 2.150 36 E HA -0.150 4.171 4.350 -0.047 0.000 0.193 36 E C 2.316 178.930 176.600 0.024 0.000 0.985 36 E CA 1.153 57.582 56.400 0.048 0.000 0.814 36 E CB -0.692 29.024 29.700 0.027 0.000 0.752 36 E HN 0.600 nan 8.360 nan 0.000 0.466 37 Q N 1.967 121.779 119.800 0.019 0.000 2.050 37 Q HA -0.035 4.277 4.340 -0.047 0.000 0.202 37 Q C 2.260 178.240 176.000 -0.033 0.000 0.980 37 Q CA 1.701 57.501 55.803 -0.006 0.000 0.840 37 Q CB -1.129 nan 28.738 nan 0.000 0.898 37 Q HN 0.422 nan 8.270 nan 0.000 0.424 38 L N 0.100 121.298 121.223 -0.041 0.000 2.083 38 L HA -0.077 4.234 4.340 -0.047 0.000 0.209 38 L C 3.039 179.766 176.870 -0.238 0.000 1.083 38 L CA 0.942 55.710 54.840 -0.119 0.000 0.752 38 L CB -0.492 41.520 42.059 -0.079 0.000 0.899 38 L HN 0.532 nan 8.230 nan 0.000 0.433 39 A N 0.439 123.122 122.820 -0.228 0.000 1.877 39 A HA -0.131 4.161 4.320 -0.047 0.000 0.216 39 A C 2.433 179.966 177.584 -0.084 0.000 1.186 39 A CA 1.777 53.697 52.037 -0.194 0.000 0.620 39 A CB -1.312 17.687 19.000 -0.003 0.000 0.822 39 A HN 0.424 nan 8.150 nan 0.000 0.443 40 G N -0.922 107.853 108.800 -0.041 0.000 2.418 40 G HA2 -0.293 3.639 3.960 -0.047 0.000 0.217 40 G HA3 -0.293 3.639 3.960 -0.047 0.000 0.217 40 G C 1.637 176.529 174.900 -0.014 0.000 1.158 40 G CA 1.156 46.245 45.100 -0.017 0.000 0.771 40 G HN 0.644 nan 8.290 nan 0.000 0.545 41 Q N -0.264 119.527 119.800 -0.016 0.000 2.084 41 Q HA -0.010 4.302 4.340 -0.047 0.000 0.202 41 Q C 2.526 178.549 176.000 0.039 0.000 0.978 41 Q CA 1.000 56.813 55.803 0.018 0.000 0.844 41 Q CB -0.231 28.522 28.738 0.026 0.000 0.898 41 Q HN 0.503 nan 8.270 nan 0.000 0.426 42 L N 0.363 121.588 121.223 0.003 0.000 2.131 42 L HA -0.191 4.121 4.340 -0.047 0.000 0.210 42 L C 2.903 179.756 176.870 -0.028 0.000 1.092 42 L CA 1.678 56.493 54.840 -0.042 0.000 0.759 42 L CB -0.578 41.390 42.059 -0.151 0.000 0.903 42 L HN 0.246 nan 8.230 nan 0.000 0.435 43 K N -0.379 120.011 120.400 -0.016 0.000 2.062 43 K HA -0.150 4.142 4.320 -0.047 0.000 0.205 43 K C 1.995 178.597 176.600 0.003 0.000 1.051 43 K CA 1.307 57.594 56.287 -0.001 0.000 0.941 43 K CB -0.564 31.939 32.500 0.006 0.000 0.719 43 K HN 0.305 nan 8.250 nan 0.000 0.440 44 E N 0.719 120.922 120.200 0.006 0.000 2.028 44 E HA -0.181 4.140 4.350 -0.047 0.000 0.191 44 E C 1.984 178.590 176.600 0.010 0.000 0.988 44 E CA 1.562 57.968 56.400 0.009 0.000 0.799 44 E CB -0.038 29.669 29.700 0.010 0.000 0.755 44 E HN 0.724 nan 8.360 nan 0.000 0.447 45 E N -0.277 119.931 120.200 0.014 0.000 2.153 45 E HA -0.076 4.245 4.350 -0.047 0.000 0.194 45 E C 1.371 177.971 176.600 0.000 0.000 0.988 45 E CA 0.514 56.923 56.400 0.014 0.000 0.811 45 E CB -0.227 29.491 29.700 0.029 0.000 0.746 45 E HN 0.421 nan 8.360 nan 0.000 0.466 46 G N 2.022 110.819 108.800 -0.006 0.000 2.622 46 G HA2 -0.460 3.472 3.960 -0.047 0.000 0.307 46 G HA3 -0.460 3.472 3.960 -0.047 0.000 0.307 46 G C 0.601 175.493 174.900 -0.014 0.000 1.226 46 G CA 0.859 45.954 45.100 -0.007 0.000 0.997 46 G HN 0.475 nan 8.290 nan 0.000 0.551 47 D N 0.796 121.192 120.400 -0.008 0.000 2.363 47 D HA 0.353 4.965 4.640 -0.047 0.000 0.220 47 D C 1.821 178.113 176.300 -0.012 0.000 0.994 47 D CA 2.244 56.238 54.000 -0.011 0.000 0.890 47 D CB -0.406 40.391 40.800 -0.005 0.000 0.906 47 D HN 1.064 nan 8.370 nan 0.000 0.530 48 K N 0.164 120.558 120.400 -0.009 0.000 2.397 48 K HA 0.173 4.465 4.320 -0.047 0.000 0.202 48 K C 0.930 177.524 176.600 -0.009 0.000 1.022 48 K CA 0.125 56.408 56.287 -0.006 0.000 1.141 48 K CB -0.726 31.775 32.500 0.002 0.000 0.857 48 K HN 0.205 nan 8.250 nan 0.000 0.514 49 T N 2.374 116.910 114.554 -0.029 0.000 2.916 49 T HA 0.192 4.514 4.350 -0.047 0.000 0.303 49 T C -1.472 173.188 174.700 -0.067 0.000 1.025 49 T CA -1.104 60.964 62.100 -0.054 0.000 1.142 49 T CB 1.097 69.890 68.868 -0.124 0.000 0.947 49 T HN 0.264 nan 8.240 nan 0.000 0.544 50 P HA 0.227 nan 4.420 nan 0.000 0.245 50 P C -0.012 177.217 177.300 -0.118 0.000 1.206 50 P CA -0.073 63.005 63.100 -0.036 0.000 0.781 50 P CB -0.038 31.689 31.700 0.046 0.000 0.994 51 A N 0.972 123.588 122.820 -0.339 0.000 2.492 51 A HA 0.088 4.379 4.320 -0.047 0.000 0.254 51 A C 1.010 178.450 177.584 -0.240 0.000 1.091 51 A CA 0.104 51.828 52.037 -0.521 0.000 0.768 51 A CB 0.048 18.339 19.000 -1.182 0.000 1.028 51 A HN -0.015 nan 8.150 nan 0.000 0.498 52 D N 1.096 121.412 120.400 -0.139 0.000 2.259 52 D HA 0.125 4.737 4.640 -0.047 0.000 0.216 52 D C 0.129 176.418 176.300 -0.019 0.000 0.961 52 D CA 1.226 55.185 54.000 -0.068 0.000 0.878 52 D CB 0.377 41.144 40.800 -0.054 0.000 1.009 52 D HN 0.292 nan 8.370 nan 0.000 0.490 53 V N 0.944 120.867 119.914 0.014 0.000 2.876 53 V HA 0.297 4.388 4.120 -0.047 0.000 0.312 53 V C -1.305 174.958 176.094 0.283 0.000 1.085 53 V CA -0.960 61.428 62.300 0.147 0.000 0.945 53 V CB 3.007 34.953 31.823 0.204 0.000 1.017 53 V HN -0.074 nan 8.190 nan 0.000 0.428 54 F N 4.770 124.831 119.950 0.185 0.000 2.375 54 F HA 0.585 5.084 4.527 -0.047 0.000 0.361 54 F C -1.100 174.969 175.800 0.449 0.000 1.117 54 F CA -1.631 56.550 58.000 0.301 0.000 1.037 54 F CB 0.917 40.100 39.000 0.305 0.000 1.192 54 F HN 0.517 nan 8.300 nan 0.000 0.452 55 Y N 5.287 125.700 120.300 0.189 0.000 2.342 55 Y HA 0.530 5.052 4.550 -0.047 0.000 0.338 55 Y C -0.420 175.360 175.900 -0.201 0.000 0.965 55 Y CA -0.359 57.768 58.100 0.045 0.000 1.159 55 Y CB 1.072 39.646 38.460 0.190 0.000 1.157 55 Y HN 0.671 nan 8.280 nan 0.000 0.486 56 T N 4.380 118.578 114.554 -0.593 0.000 2.906 56 T HA 0.206 4.528 4.350 -0.047 0.000 0.295 56 T C 0.520 174.889 174.700 -0.551 0.000 1.075 56 T CA -0.584 61.111 62.100 -0.674 0.000 1.005 56 T CB 1.179 69.390 68.868 -1.096 0.000 1.136 56 T HN 0.764 nan 8.240 nan 0.000 0.498 57 E N 2.198 122.162 120.200 -0.393 0.000 2.481 57 E HA 0.021 4.343 4.350 -0.047 0.000 0.195 57 E C 0.227 176.671 176.600 -0.260 0.000 1.047 57 E CA 0.432 56.657 56.400 -0.292 0.000 0.867 57 E CB 0.278 29.860 29.700 -0.196 0.000 0.858 57 E HN 0.449 nan 8.360 nan 0.000 0.513 58 Q N 0.728 120.318 119.800 -0.349 0.000 2.350 58 Q HA 0.187 4.499 4.340 -0.047 0.000 0.255 58 Q C 0.087 175.766 176.000 -0.536 0.000 0.951 58 Q CA 0.049 55.666 55.803 -0.311 0.000 0.751 58 Q CB 1.326 29.934 28.738 -0.218 0.000 1.296 58 Q HN 0.051 nan 8.270 nan 0.000 0.453 59 T N -0.148 114.114 114.554 -0.488 0.000 3.007 59 T HA -0.052 4.270 4.350 -0.047 0.000 0.270 59 T C 1.558 175.810 174.700 -0.745 0.000 1.107 59 T CA 0.973 62.594 62.100 -0.798 0.000 1.118 59 T CB -0.065 68.469 68.868 -0.557 0.000 0.889 59 T HN 0.511 nan 8.240 nan 0.000 0.506 60 A N 2.454 125.029 122.820 -0.408 0.000 1.978 60 A HA -0.102 4.190 4.320 -0.047 0.000 0.220 60 A C 2.731 180.163 177.584 -0.253 0.000 1.170 60 A CA 2.265 54.152 52.037 -0.250 0.000 0.636 60 A CB -1.587 17.337 19.000 -0.126 0.000 0.810 60 A HN 0.763 nan 8.150 nan 0.000 0.448 61 T N -3.201 111.143 114.554 -0.350 0.000 2.881 61 T HA -0.133 4.189 4.350 -0.047 0.000 0.270 61 T C 1.431 176.057 174.700 -0.123 0.000 1.068 61 T CA 1.405 63.373 62.100 -0.220 0.000 1.131 61 T CB -0.610 68.136 68.868 -0.203 0.000 0.871 61 T HN 0.258 nan 8.240 nan 0.000 0.479 62 F N 2.261 122.068 119.950 -0.238 0.000 2.325 62 F HA 0.377 4.876 4.527 -0.047 0.000 0.299 62 F C 2.847 178.579 175.800 -0.113 0.000 1.090 62 F CA -0.459 57.388 58.000 -0.255 0.000 1.392 62 F CB -1.337 37.167 39.000 -0.828 0.000 1.053 62 F HN 0.289 nan 8.300 nan 0.000 0.521 63 A N -0.147 122.711 122.820 0.062 0.000 1.917 63 A HA -0.248 4.044 4.320 -0.047 0.000 0.219 63 A C 2.234 179.898 177.584 0.135 0.000 1.182 63 A CA 2.214 54.335 52.037 0.140 0.000 0.633 63 A CB -0.905 18.151 19.000 0.094 0.000 0.819 63 A HN 0.305 nan 8.150 nan 0.000 0.448 64 D N -0.379 120.082 120.400 0.101 0.000 2.149 64 D HA -0.050 4.561 4.640 -0.047 0.000 0.201 64 D C 1.981 178.341 176.300 0.100 0.000 0.972 64 D CA 0.954 55.006 54.000 0.086 0.000 0.835 64 D CB -0.045 40.793 40.800 0.063 0.000 0.966 64 D HN 0.478 nan 8.370 nan 0.000 0.476 65 L N 0.062 121.367 121.223 0.137 0.000 2.072 65 L HA -0.111 4.201 4.340 -0.047 0.000 0.205 65 L C 2.654 179.608 176.870 0.139 0.000 1.079 65 L CA 0.680 55.603 54.840 0.139 0.000 0.752 65 L CB -0.540 41.641 42.059 0.203 0.000 0.906 65 L HN -0.047 nan 8.230 nan 0.000 0.436 66 S N 0.286 116.096 115.700 0.183 0.000 2.356 66 S HA -0.224 4.218 4.470 -0.047 0.000 0.223 66 S C 1.889 176.561 174.600 0.120 0.000 1.032 66 S CA 1.788 60.095 58.200 0.179 0.000 1.005 66 S CB -0.221 63.144 63.200 0.275 0.000 0.867 66 S HN 0.623 nan 8.310 nan 0.000 0.449 67 E N 0.448 120.715 120.200 0.112 0.000 2.347 67 E HA 0.064 4.385 4.350 -0.047 0.000 0.196 67 E C 1.757 178.394 176.600 0.061 0.000 1.008 67 E CA 0.842 57.289 56.400 0.079 0.000 0.852 67 E CB -0.292 29.453 29.700 0.075 0.000 0.783 67 E HN 0.560 nan 8.360 nan 0.000 0.505 68 A N 1.383 124.241 122.820 0.063 0.000 2.238 68 A HA 0.317 4.609 4.320 -0.047 0.000 0.208 68 A C 1.785 179.394 177.584 0.041 0.000 1.177 68 A CA 0.623 52.688 52.037 0.047 0.000 0.804 68 A CB -0.488 18.539 19.000 0.045 0.000 0.823 68 A HN 0.461 nan 8.150 nan 0.000 0.482 69 G N -1.104 107.724 108.800 0.048 0.000 2.160 69 G HA2 -0.237 3.695 3.960 -0.047 0.000 0.244 69 G HA3 -0.237 3.695 3.960 -0.047 0.000 0.244 69 G C 0.522 175.443 174.900 0.034 0.000 1.022 69 G CA 0.486 45.608 45.100 0.038 0.000 0.741 69 G HN 0.504 nan 8.290 nan 0.000 0.508 70 L N -0.849 120.401 121.223 0.045 0.000 2.585 70 L HA 0.420 4.731 4.340 -0.047 0.000 0.226 70 L C 1.168 178.062 176.870 0.039 0.000 1.113 70 L CA 0.157 55.018 54.840 0.036 0.000 0.876 70 L CB 0.090 42.171 42.059 0.036 0.000 1.072 70 L HN 0.205 nan 8.230 nan 0.000 0.468 71 L N -0.053 121.201 121.223 0.052 0.000 2.334 71 L HA 0.661 4.972 4.340 -0.047 0.000 0.276 71 L C 0.143 177.027 176.870 0.022 0.000 1.014 71 L CA -0.612 54.255 54.840 0.046 0.000 0.815 71 L CB 1.753 43.856 42.059 0.074 0.000 1.268 71 L HN -0.106 nan 8.230 nan 0.000 0.428 72 A N 3.404 126.229 122.820 0.008 0.000 2.316 72 A HA 0.713 5.005 4.320 -0.047 0.000 0.284 72 A C -2.419 175.154 177.584 -0.017 0.000 1.115 72 A CA -1.525 50.511 52.037 -0.002 0.000 0.812 72 A CB 0.073 19.072 19.000 -0.001 0.000 1.064 72 A HN 0.420 nan 8.150 nan 0.000 0.489 73 P HA 0.204 nan 4.420 nan 0.000 0.266 73 P C -0.369 176.907 177.300 -0.040 0.000 1.195 73 P CA 0.395 63.470 63.100 -0.041 0.000 0.768 73 P CB 0.269 31.948 31.700 -0.035 0.000 0.838 74 I N -1.489 119.045 120.570 -0.060 0.000 2.910 74 I HA 0.560 4.702 4.170 -0.047 0.000 0.310 74 I C 0.025 176.108 176.117 -0.057 0.000 1.043 74 I CA -1.181 60.089 61.300 -0.051 0.000 1.053 74 I CB 2.100 40.067 38.000 -0.055 0.000 1.242 74 I HN 0.146 nan 8.210 nan 0.000 0.452 75 S N 2.200 117.875 115.700 -0.042 0.000 2.533 75 S HA 0.199 4.640 4.470 -0.047 0.000 0.282 75 S C 1.231 175.798 174.600 -0.055 0.000 1.304 75 S CA 0.629 58.806 58.200 -0.039 0.000 1.063 75 S CB 0.882 64.068 63.200 -0.023 0.000 0.881 75 S HN 0.870 nan 8.310 nan 0.000 0.493 76 E N 3.809 123.975 120.200 -0.057 0.000 2.209 76 E HA -0.174 4.148 4.350 -0.047 0.000 0.196 76 E C 1.865 178.430 176.600 -0.057 0.000 0.993 76 E CA 1.545 57.906 56.400 -0.066 0.000 0.819 76 E CB -0.655 29.010 29.700 -0.059 0.000 0.745 76 E HN 0.849 nan 8.360 nan 0.000 0.477 77 Q N -0.289 119.486 119.800 -0.043 0.000 2.172 77 Q HA -0.047 4.264 4.340 -0.047 0.000 0.200 77 Q C 2.409 178.386 176.000 -0.038 0.000 0.964 77 Q CA 1.761 57.542 55.803 -0.036 0.000 0.855 77 Q CB -0.502 28.221 28.738 -0.024 0.000 0.918 77 Q HN 0.613 nan 8.270 nan 0.000 0.444 78 T N 1.770 116.300 114.554 -0.040 0.000 2.737 78 T HA -0.020 4.302 4.350 -0.047 0.000 0.265 78 T C 2.075 176.738 174.700 -0.061 0.000 1.038 78 T CA 0.722 62.795 62.100 -0.044 0.000 1.144 78 T CB -0.179 68.666 68.868 -0.038 0.000 0.866 78 T HN 0.154 nan 8.240 nan 0.000 0.434 79 I N 1.170 121.694 120.570 -0.076 0.000 2.208 79 I HA -0.202 3.939 4.170 -0.047 0.000 0.245 79 I C 2.776 178.839 176.117 -0.090 0.000 1.097 79 I CA 1.099 62.339 61.300 -0.101 0.000 1.363 79 I CB -0.309 37.609 38.000 -0.136 0.000 1.051 79 I HN 0.163 nan 8.210 nan 0.000 0.413 80 Q N 0.365 120.121 119.800 -0.075 0.000 2.291 80 Q HA -0.199 4.112 4.340 -0.047 0.000 0.206 80 Q C 2.127 178.095 176.000 -0.054 0.000 0.976 80 Q CA 1.053 56.819 55.803 -0.062 0.000 0.875 80 Q CB -0.284 28.423 28.738 -0.051 0.000 0.927 80 Q HN 0.571 nan 8.270 nan 0.000 0.450 81 Q N -0.473 119.295 119.800 -0.054 0.000 2.234 81 Q HA -0.084 4.228 4.340 -0.047 0.000 0.206 81 Q C 1.574 177.541 176.000 -0.054 0.000 0.980 81 Q CA 1.779 57.553 55.803 -0.050 0.000 0.869 81 Q CB -0.223 28.483 28.738 -0.053 0.000 0.912 81 Q HN 0.563 nan 8.270 nan 0.000 0.436 82 T N -4.169 110.346 114.554 -0.064 0.000 3.145 82 T HA 0.519 4.840 4.350 -0.047 0.000 0.281 82 T C 0.670 175.317 174.700 -0.089 0.000 1.003 82 T CA 0.169 62.224 62.100 -0.075 0.000 0.901 82 T CB 0.404 69.228 68.868 -0.073 0.000 1.112 82 T HN 0.118 nan 8.240 nan 0.000 0.535 83 A N 1.970 124.745 122.820 -0.076 0.000 3.118 83 A HA 0.366 4.658 4.320 -0.047 0.000 0.256 83 A C 0.628 178.186 177.584 -0.043 0.000 1.667 83 A CA -0.546 51.444 52.037 -0.077 0.000 1.338 83 A CB -0.498 18.454 19.000 -0.080 0.000 1.127 83 A HN 0.614 nan 8.150 nan 0.000 0.634 84 Q N 0.824 120.607 119.800 -0.028 0.000 2.454 84 Q HA 0.345 4.657 4.340 -0.047 0.000 0.247 84 Q C 0.736 176.783 176.000 0.078 0.000 1.028 84 Q CA 0.164 55.995 55.803 0.048 0.000 0.910 84 Q CB 0.338 29.154 28.738 0.131 0.000 1.276 84 Q HN 0.599 nan 8.270 nan 0.000 0.489 85 K N 0.547 121.001 120.400 0.089 0.000 2.511 85 K HA 0.248 4.540 4.320 -0.047 0.000 0.280 85 K C 1.007 177.694 176.600 0.145 0.000 1.008 85 K CA 0.578 56.909 56.287 0.074 0.000 1.050 85 K CB -0.713 31.809 32.500 0.037 0.000 0.889 85 K HN 0.897 nan 8.250 nan 0.000 0.484 86 G N 0.151 109.011 108.800 0.100 0.000 2.258 86 G HA2 -0.209 3.722 3.960 -0.047 0.000 0.233 86 G HA3 -0.209 3.722 3.960 -0.047 0.000 0.233 86 G C 0.369 175.336 174.900 0.112 0.000 1.006 86 G CA 0.038 45.224 45.100 0.143 0.000 0.620 86 G HN 1.333 nan 8.290 nan 0.000 0.511 87 V N 3.515 123.443 119.914 0.024 0.000 2.508 87 V HA 0.399 4.491 4.120 -0.047 0.000 0.281 87 V C -1.280 174.659 176.094 -0.259 0.000 1.041 87 V CA -0.956 61.196 62.300 -0.248 0.000 1.016 87 V CB 1.008 32.690 31.823 -0.236 0.000 0.984 87 V HN 0.223 nan 8.190 nan 0.000 0.478 88 P HA 0.222 nan 4.420 nan 0.000 0.265 88 P C -0.765 176.475 177.300 -0.099 0.000 1.193 88 P CA 0.105 63.130 63.100 -0.125 0.000 0.765 88 P CB 0.405 32.099 31.700 -0.010 0.000 0.823 89 L N 1.782 122.909 121.223 -0.160 0.000 2.346 89 L HA 0.588 4.899 4.340 -0.047 0.000 0.276 89 L C 0.391 176.905 176.870 -0.593 0.000 1.006 89 L CA -1.331 53.280 54.840 -0.381 0.000 0.817 89 L CB 1.927 43.838 42.059 -0.248 0.000 1.272 89 L HN 0.337 nan 8.230 nan 0.000 0.421 90 A N 4.769 126.868 122.820 -1.202 0.000 2.484 90 A HA 0.295 4.587 4.320 -0.047 0.000 0.268 90 A C -1.365 175.934 177.584 -0.475 0.000 1.114 90 A CA -0.942 50.396 52.037 -1.165 0.000 0.780 90 A CB -0.188 17.740 19.000 -1.787 0.000 1.061 90 A HN 0.620 nan 8.150 nan 0.000 0.505 91 P HA -0.113 nan 4.420 nan 0.000 0.218 91 P C 1.190 178.416 177.300 -0.124 0.000 1.149 91 P CA 2.079 65.103 63.100 -0.126 0.000 0.817 91 P CB 0.149 31.826 31.700 -0.038 0.000 0.785 92 K N 0.528 120.855 120.400 -0.123 0.000 2.444 92 K HA 0.077 4.368 4.320 -0.047 0.000 0.193 92 K C 0.971 177.484 176.600 -0.144 0.000 1.024 92 K CA 0.234 56.463 56.287 -0.096 0.000 1.077 92 K CB -0.925 31.553 32.500 -0.037 0.000 0.833 92 K HN 0.163 nan 8.250 nan 0.000 0.517 93 K N 0.735 120.988 120.400 -0.245 0.000 3.071 93 K HA -0.155 4.137 4.320 -0.047 0.000 0.265 93 K C -0.677 175.784 176.600 -0.231 0.000 1.060 93 K CA 1.186 57.315 56.287 -0.263 0.000 0.767 93 K CB -1.910 30.488 32.500 -0.170 0.000 1.241 93 K HN 0.852 nan 8.250 nan 0.000 0.486 94 D N -0.608 119.635 120.400 -0.261 0.000 2.538 94 D HA 0.092 4.704 4.640 -0.047 0.000 0.231 94 D C 0.566 176.821 176.300 -0.076 0.000 1.229 94 D CA -0.319 53.607 54.000 -0.124 0.000 0.828 94 D CB -0.073 40.712 40.800 -0.024 0.000 1.035 94 D HN 0.465 nan 8.370 nan 0.000 0.495 95 W N -0.642 120.524 121.300 -0.224 0.000 2.937 95 W HA 0.615 5.247 4.660 -0.048 0.000 0.360 95 W C -2.167 174.232 176.519 -0.200 0.000 1.215 95 W CA -1.309 55.807 57.345 -0.382 0.000 1.183 95 W CB 0.528 29.495 29.460 -0.821 0.000 1.458 95 W HN -0.189 nan 8.180 nan 0.000 0.574 96 I N 1.977 122.706 120.570 0.265 0.000 2.607 96 I HA 0.594 4.736 4.170 -0.047 0.000 0.290 96 I C -0.448 175.895 176.117 0.377 0.000 1.129 96 I CA -0.600 60.805 61.300 0.175 0.000 1.042 96 I CB 1.849 39.864 38.000 0.025 0.000 1.242 96 I HN 0.652 nan 8.210 nan 0.000 0.421 97 A N 7.061 130.074 122.820 0.323 0.000 2.409 97 A HA 0.500 4.791 4.320 -0.047 0.000 0.262 97 A C 0.107 177.749 177.584 0.097 0.000 1.113 97 A CA -0.105 52.074 52.037 0.236 0.000 0.790 97 A CB 0.539 19.611 19.000 0.121 0.000 1.046 97 A HN 0.896 nan 8.150 nan 0.000 0.496 98 L N 1.632 122.909 121.223 0.089 0.000 2.653 98 L HA 0.214 4.526 4.340 -0.047 0.000 0.230 98 L C 0.817 177.697 176.870 0.016 0.000 1.055 98 L CA 0.865 55.725 54.840 0.034 0.000 0.880 98 L CB 0.284 42.369 42.059 0.044 0.000 1.195 98 L HN 0.876 nan 8.230 nan 0.000 0.492 99 S N -1.402 114.324 115.700 0.044 0.000 2.611 99 S HA 0.765 5.207 4.470 -0.047 0.000 0.268 99 S C -0.721 173.911 174.600 0.053 0.000 1.156 99 S CA -0.233 57.986 58.200 0.032 0.000 0.817 99 S CB 1.834 65.032 63.200 -0.003 0.000 1.122 99 S HN 0.050 nan 8.310 nan 0.000 0.466 100 G N -0.033 108.797 108.800 0.050 0.000 2.672 100 G HA2 0.746 4.678 3.960 -0.047 0.000 0.292 100 G HA3 0.746 4.678 3.960 -0.047 0.000 0.292 100 G C -1.718 173.253 174.900 0.118 0.000 1.375 100 G CA -1.053 44.023 45.100 -0.041 0.000 0.890 100 G HN 0.761 nan 8.290 nan 0.000 0.476 101 R N -0.208 120.320 120.500 0.048 0.000 2.686 101 R HA 0.684 4.995 4.340 -0.047 0.000 0.286 101 R C -0.846 175.550 176.300 0.159 0.000 0.969 101 R CA -0.710 55.525 56.100 0.224 0.000 0.898 101 R CB 2.322 32.760 30.300 0.229 0.000 1.183 101 R HN 0.491 nan 8.270 nan 0.000 0.456 102 S N 1.522 117.390 115.700 0.280 0.000 2.482 102 S HA 0.408 4.849 4.470 -0.047 0.000 0.303 102 S C -0.290 174.398 174.600 0.146 0.000 1.091 102 S CA -0.885 57.415 58.200 0.167 0.000 1.057 102 S CB 0.743 64.074 63.200 0.218 0.000 1.031 102 S HN 0.365 nan 8.310 nan 0.000 0.485 103 R N 1.876 122.413 120.500 0.062 0.000 2.734 103 R HA 0.414 4.725 4.340 -0.047 0.000 0.266 103 R C -0.245 176.027 176.300 -0.047 0.000 1.044 103 R CA -0.077 56.030 56.100 0.011 0.000 1.128 103 R CB 0.423 30.715 30.300 -0.013 0.000 1.010 103 R HN 0.485 nan 8.270 nan 0.000 0.461 104 V N 1.197 121.025 119.914 -0.143 0.000 3.264 104 V HA 0.287 4.378 4.120 -0.047 0.000 0.294 104 V C -1.314 174.611 176.094 -0.282 0.000 1.429 104 V CA -0.819 61.274 62.300 -0.345 0.000 1.053 104 V CB 2.870 34.338 31.823 -0.592 0.000 1.128 104 V HN 0.389 nan 8.190 nan 0.000 0.452 105 V N 4.037 123.766 119.914 -0.308 0.000 2.370 105 V HA 0.522 4.614 4.120 -0.047 0.000 0.283 105 V C 0.009 176.010 176.094 -0.156 0.000 1.023 105 V CA -0.479 61.674 62.300 -0.245 0.000 0.857 105 V CB 1.431 33.099 31.823 -0.258 0.000 0.985 105 V HN 0.679 nan 8.190 nan 0.000 0.443 106 V N 7.492 127.325 119.914 -0.136 0.000 2.539 106 V HA 0.739 4.831 4.120 -0.047 0.000 0.292 106 V C -0.885 175.236 176.094 0.046 0.000 1.045 106 V CA -0.203 62.026 62.300 -0.119 0.000 0.945 106 V CB 1.506 33.255 31.823 -0.122 0.000 0.993 106 V HN 0.897 nan 8.190 nan 0.000 0.464 107 Y N 2.463 122.720 120.300 -0.071 0.000 2.544 107 Y HA 0.569 5.095 4.550 -0.039 0.000 0.342 107 Y C -0.823 175.116 175.900 0.064 0.000 1.062 107 Y CA -1.679 56.436 58.100 0.025 0.000 1.023 107 Y CB 1.219 39.719 38.460 0.068 0.000 1.308 107 Y HN 0.547 nan 8.280 nan 0.000 0.457 108 D N 2.722 123.223 120.400 0.168 0.000 2.344 108 D HA 0.003 4.615 4.640 -0.047 0.000 0.253 108 D C 0.978 177.452 176.300 0.290 0.000 1.255 108 D CA 0.272 54.365 54.000 0.155 0.000 0.894 108 D CB 0.315 41.212 40.800 0.162 0.000 1.067 108 D HN 0.852 nan 8.370 nan 0.000 0.492 109 H N 1.792 120.859 119.070 -0.005 0.000 2.559 109 H HA -0.054 4.474 4.556 -0.047 0.000 0.273 109 H C 1.173 176.575 175.328 0.124 0.000 1.000 109 H CA 1.199 57.327 56.048 0.133 0.000 1.195 109 H CB -0.756 29.025 29.762 0.031 0.000 1.368 109 H HN 0.326 nan 8.280 nan 0.000 0.592 110 T N -2.326 112.247 114.554 0.032 0.000 3.081 110 T HA 0.127 4.449 4.350 -0.047 0.000 0.255 110 T C 1.481 176.194 174.700 0.022 0.000 1.113 110 T CA 0.187 62.246 62.100 -0.067 0.000 1.082 110 T CB 0.170 69.016 68.868 -0.037 0.000 0.939 110 T HN 0.362 nan 8.240 nan 0.000 0.506 111 K N -0.048 120.409 120.400 0.094 0.000 2.399 111 K HA 0.438 4.730 4.320 -0.047 0.000 0.196 111 K C 0.131 176.790 176.600 0.098 0.000 1.117 111 K CA 0.173 56.511 56.287 0.085 0.000 0.965 111 K CB 0.718 33.277 32.500 0.097 0.000 0.983 111 K HN 0.300 nan 8.250 nan 0.000 0.531 112 L N 0.513 121.842 121.223 0.177 0.000 2.424 112 L HA 0.330 4.642 4.340 -0.047 0.000 0.258 112 L C -0.333 176.657 176.870 0.200 0.000 0.995 112 L CA -0.883 54.049 54.840 0.154 0.000 0.821 112 L CB 2.187 44.355 42.059 0.181 0.000 1.383 112 L HN -0.012 nan 8.230 nan 0.000 0.410 113 S N -1.199 114.530 115.700 0.047 0.000 2.759 113 S HA 0.390 4.832 4.470 -0.047 0.000 0.310 113 S C 0.456 174.927 174.600 -0.215 0.000 1.123 113 S CA -0.794 57.424 58.200 0.031 0.000 0.959 113 S CB 1.692 64.921 63.200 0.047 0.000 1.172 113 S HN 0.683 nan 8.310 nan 0.000 0.539 114 E N 0.143 120.247 120.200 -0.160 0.000 2.267 114 E HA -0.130 4.192 4.350 -0.047 0.000 0.197 114 E C 1.150 177.626 176.600 -0.206 0.000 0.998 114 E CA 0.632 56.889 56.400 -0.238 0.000 0.830 114 E CB -0.118 29.593 29.700 0.018 0.000 0.751 114 E HN 0.333 nan 8.360 nan 0.000 0.491 115 K N 1.084 121.419 120.400 -0.109 0.000 2.152 115 K HA -0.126 4.166 4.320 -0.047 0.000 0.206 115 K C 1.199 177.729 176.600 -0.118 0.000 1.048 115 K CA 1.041 57.276 56.287 -0.088 0.000 0.933 115 K CB -0.119 32.352 32.500 -0.049 0.000 0.721 115 K HN 0.149 nan 8.250 nan 0.000 0.447 116 D N -0.616 119.700 120.400 -0.140 0.000 2.349 116 D HA -0.027 4.585 4.640 -0.047 0.000 0.215 116 D C 0.499 176.778 176.300 -0.034 0.000 1.016 116 D CA 0.196 54.134 54.000 -0.104 0.000 0.870 116 D CB 0.266 41.014 40.800 -0.086 0.000 0.917 116 D HN 0.095 nan 8.370 nan 0.000 0.524 117 M N 0.927 120.390 119.600 -0.228 0.000 2.227 117 M HA 0.175 4.626 4.480 -0.047 0.000 0.316 117 M C 0.651 176.783 176.300 -0.281 0.000 1.144 117 M CA 0.022 55.112 55.300 -0.350 0.000 1.121 117 M CB 0.950 32.839 32.600 -1.186 0.000 1.440 117 M HN -0.221 nan 8.290 nan 0.000 0.473 118 E N 0.770 120.789 120.200 -0.302 0.000 2.212 118 E HA 0.364 4.686 4.350 -0.047 0.000 0.270 118 E C 0.647 177.262 176.600 0.025 0.000 0.956 118 E CA -0.234 56.017 56.400 -0.248 0.000 0.825 118 E CB 0.921 30.245 29.700 -0.627 0.000 1.167 118 E HN 0.624 nan 8.360 nan 0.000 0.400 119 K N 0.998 121.403 120.400 0.007 0.000 2.155 119 K HA -0.019 4.273 4.320 -0.047 0.000 0.203 119 K C 1.283 177.915 176.600 0.054 0.000 1.052 119 K CA 1.339 57.645 56.287 0.032 0.000 0.948 119 K CB 0.173 32.637 32.500 -0.059 0.000 0.728 119 K HN 0.304 nan 8.250 nan 0.000 0.448 120 S N -1.389 114.337 115.700 0.044 0.000 2.542 120 S HA 0.397 4.838 4.470 -0.047 0.000 0.293 120 S C 0.770 175.459 174.600 0.149 0.000 1.089 120 S CA -0.083 58.153 58.200 0.060 0.000 0.961 120 S CB 1.859 65.061 63.200 0.002 0.000 1.062 120 S HN 0.350 nan 8.310 nan 0.000 0.483 121 V N 5.708 125.714 119.914 0.153 0.000 2.594 121 V HA -0.060 4.032 4.120 -0.047 0.000 0.253 121 V C 1.872 178.154 176.094 0.313 0.000 1.069 121 V CA 1.937 64.395 62.300 0.263 0.000 1.082 121 V CB -0.822 31.012 31.823 0.017 0.000 0.680 121 V HN 0.875 nan 8.190 nan 0.000 0.469 122 L N -0.196 121.076 121.223 0.082 0.000 2.079 122 L HA -0.190 4.122 4.340 -0.047 0.000 0.210 122 L C 2.138 179.170 176.870 0.271 0.000 1.081 122 L CA 1.968 56.902 54.840 0.157 0.000 0.752 122 L CB -0.648 41.424 42.059 0.022 0.000 0.896 122 L HN 0.341 nan 8.230 nan 0.000 0.433 123 D N -1.473 119.004 120.400 0.128 0.000 2.347 123 D HA -0.110 4.502 4.640 -0.047 0.000 0.215 123 D C 1.809 178.100 176.300 -0.016 0.000 0.976 123 D CA 0.759 54.779 54.000 0.034 0.000 0.884 123 D CB -0.002 40.760 40.800 -0.063 0.000 0.915 123 D HN 0.320 nan 8.370 nan 0.000 0.526 124 Y N 0.531 120.828 120.300 -0.005 0.000 2.509 124 Y HA 0.104 4.626 4.550 -0.045 0.000 0.293 124 Y C 1.861 177.690 175.900 -0.119 0.000 1.133 124 Y CA 0.467 58.362 58.100 -0.342 0.000 1.283 124 Y CB 0.027 38.198 38.460 -0.482 0.000 1.001 124 Y HN -0.100 nan 8.280 nan 0.000 0.555 125 A N 0.497 123.392 122.820 0.124 0.000 2.734 125 A HA 0.286 4.578 4.320 -0.047 0.000 0.279 125 A C 0.505 178.124 177.584 0.059 0.000 1.386 125 A CA 0.158 52.179 52.037 -0.026 0.000 0.987 125 A CB -1.205 17.658 19.000 -0.229 0.000 1.041 125 A HN 0.229 nan 8.150 nan 0.000 0.569 126 T N -4.992 109.657 114.554 0.158 0.000 2.930 126 T HA 0.558 4.880 4.350 -0.047 0.000 0.290 126 T C -2.391 172.391 174.700 0.136 0.000 1.052 126 T CA -1.885 60.296 62.100 0.136 0.000 1.017 126 T CB 1.628 70.583 68.868 0.144 0.000 1.137 126 T HN -0.097 nan 8.240 nan 0.000 0.511 127 P HA -0.004 nan 4.420 nan 0.000 0.221 127 P C 1.663 178.961 177.300 -0.004 0.000 1.145 127 P CA 1.597 64.716 63.100 0.032 0.000 0.795 127 P CB -0.291 31.412 31.700 0.006 0.000 0.775 128 K N -1.054 119.321 120.400 -0.042 0.000 2.147 128 K HA -0.136 4.155 4.320 -0.047 0.000 0.205 128 K C 1.509 177.890 176.600 -0.366 0.000 1.049 128 K CA 1.370 57.519 56.287 -0.229 0.000 0.936 128 K CB -2.002 30.304 32.500 -0.323 0.000 0.722 128 K HN 0.304 nan 8.250 nan 0.000 0.446 129 W N 1.190 122.490 121.300 0.001 0.000 3.400 129 W HA 0.280 4.926 4.660 -0.025 0.000 0.347 129 W C 1.080 177.616 176.519 0.029 0.000 1.218 129 W CA 0.017 57.382 57.345 0.034 0.000 1.837 129 W CB -0.487 29.021 29.460 0.079 0.000 1.067 129 W HN 0.273 nan 8.180 nan 0.000 0.701 130 K N 0.913 121.393 120.400 0.133 0.000 2.453 130 K HA 0.397 4.689 4.320 -0.047 0.000 0.280 130 K C 1.176 177.827 176.600 0.085 0.000 1.045 130 K CA 0.676 57.016 56.287 0.089 0.000 1.059 130 K CB -0.647 31.873 32.500 0.034 0.000 0.901 130 K HN 0.719 nan 8.250 nan 0.000 0.475 131 G N 1.457 110.314 108.800 0.095 0.000 2.189 131 G HA2 -0.286 3.646 3.960 -0.047 0.000 0.267 131 G HA3 -0.286 3.646 3.960 -0.047 0.000 0.267 131 G C 0.899 175.879 174.900 0.133 0.000 0.975 131 G CA 0.863 46.014 45.100 0.086 0.000 0.644 131 G HN 0.719 nan 8.290 nan 0.000 0.537 132 K N -1.164 119.363 120.400 0.213 0.000 2.438 132 K HA 0.408 4.699 4.320 -0.047 0.000 0.206 132 K C -0.181 176.675 176.600 0.427 0.000 1.081 132 K CA -0.281 56.184 56.287 0.298 0.000 1.053 132 K CB 1.262 33.931 32.500 0.282 0.000 0.908 132 K HN 0.352 nan 8.250 nan 0.000 0.556 133 I N 1.017 121.796 120.570 0.348 0.000 2.410 133 I HA 0.314 4.456 4.170 -0.047 0.000 0.286 133 I C -0.358 175.892 176.117 0.221 0.000 1.009 133 I CA -0.576 60.861 61.300 0.229 0.000 1.111 133 I CB 1.350 39.405 38.000 0.093 0.000 1.262 133 I HN 0.045 nan 8.210 nan 0.000 0.443 134 G N 6.879 115.817 108.800 0.231 0.000 2.444 134 G HA2 0.468 4.399 3.960 -0.047 0.000 0.268 134 G HA3 0.468 4.399 3.960 -0.047 0.000 0.268 134 G C -1.365 173.701 174.900 0.275 0.000 1.203 134 G CA -0.231 45.060 45.100 0.318 0.000 0.835 134 G HN 0.725 nan 8.290 nan 0.000 0.543 135 Y N -1.324 119.008 120.300 0.054 0.000 2.597 135 Y HA 0.670 5.191 4.550 -0.049 0.000 0.340 135 Y C -1.173 174.675 175.900 -0.086 0.000 1.097 135 Y CA -1.602 56.489 58.100 -0.016 0.000 1.037 135 Y CB 1.733 40.156 38.460 -0.062 0.000 1.305 135 Y HN 0.375 nan 8.280 nan 0.000 0.463 136 V N 2.599 122.422 119.914 -0.151 0.000 2.340 136 V HA 0.171 4.262 4.120 -0.047 0.000 0.277 136 V C 0.542 176.355 176.094 -0.469 0.000 1.017 136 V CA 0.058 62.185 62.300 -0.287 0.000 0.820 136 V CB 0.708 32.453 31.823 -0.130 0.000 1.028 136 V HN 1.010 nan 8.190 nan 0.000 0.436 137 S N 1.818 117.103 115.700 -0.692 0.000 2.481 137 S HA -0.142 4.300 4.470 -0.047 0.000 0.231 137 S C 1.729 176.087 174.600 -0.402 0.000 0.996 137 S CA 1.189 58.752 58.200 -1.061 0.000 0.942 137 S CB -0.305 62.547 63.200 -0.579 0.000 0.768 137 S HN 0.855 nan 8.310 nan 0.000 0.520 138 T N 0.067 114.496 114.554 -0.209 0.000 3.067 138 T HA 0.144 4.466 4.350 -0.047 0.000 0.257 138 T C 1.061 175.777 174.700 0.028 0.000 1.105 138 T CA 0.342 62.407 62.100 -0.058 0.000 1.104 138 T CB -0.474 68.357 68.868 -0.061 0.000 0.925 138 T HN 0.531 nan 8.240 nan 0.000 0.498 139 S N 0.484 116.217 115.700 0.055 0.000 2.603 139 S HA 0.531 4.972 4.470 -0.047 0.000 0.268 139 S C 1.734 176.438 174.600 0.172 0.000 1.317 139 S CA -0.184 58.084 58.200 0.113 0.000 1.012 139 S CB 1.027 64.296 63.200 0.115 0.000 0.926 139 S HN 0.292 nan 8.310 nan 0.000 0.539 140 G N 0.877 109.763 108.800 0.144 0.000 2.422 140 G HA2 0.058 3.989 3.960 -0.047 0.000 0.218 140 G HA3 0.058 3.989 3.960 -0.047 0.000 0.218 140 G C 1.474 176.457 174.900 0.139 0.000 1.140 140 G CA 0.593 45.769 45.100 0.127 0.000 0.775 140 G HN 1.121 nan 8.290 nan 0.000 0.545 141 A N 0.069 122.985 122.820 0.159 0.000 2.014 141 A HA 0.200 4.492 4.320 -0.047 0.000 0.218 141 A C 2.039 179.720 177.584 0.162 0.000 1.163 141 A CA 1.062 53.183 52.037 0.139 0.000 0.652 141 A CB -0.413 18.677 19.000 0.150 0.000 0.808 141 A HN 0.365 nan 8.150 nan 0.000 0.449 142 F N 0.159 120.167 119.950 0.095 0.000 2.146 142 F HA -0.101 4.397 4.527 -0.049 0.000 0.298 142 F C 1.880 177.754 175.800 0.124 0.000 1.096 142 F CA 1.596 59.676 58.000 0.133 0.000 1.275 142 F CB -0.148 38.939 39.000 0.145 0.000 1.008 142 F HN 0.189 nan 8.300 nan 0.000 0.480 143 L N 0.137 121.508 121.223 0.248 0.000 2.042 143 L HA -0.214 4.098 4.340 -0.047 0.000 0.210 143 L C 2.419 179.297 176.870 0.014 0.000 1.076 143 L CA 1.482 56.400 54.840 0.131 0.000 0.749 143 L CB -0.493 41.652 42.059 0.143 0.000 0.893 143 L HN 0.134 nan 8.230 nan 0.000 0.432 144 E N -0.493 119.716 120.200 0.015 0.000 2.110 144 E HA -0.296 4.026 4.350 -0.047 0.000 0.193 144 E C 1.962 178.514 176.600 -0.079 0.000 0.988 144 E CA 1.170 57.559 56.400 -0.018 0.000 0.804 144 E CB -0.167 29.534 29.700 0.002 0.000 0.745 144 E HN 0.493 nan 8.360 nan 0.000 0.458 145 Q N 0.975 120.695 119.800 -0.134 0.000 2.084 145 Q HA -0.100 4.211 4.340 -0.047 0.000 0.202 145 Q C 2.161 177.976 176.000 -0.308 0.000 0.978 145 Q CA 1.277 56.934 55.803 -0.243 0.000 0.844 145 Q CB -0.209 28.349 28.738 -0.299 0.000 0.898 145 Q HN 0.097 nan 8.270 nan 0.000 0.426 146 V N -0.508 119.240 119.914 -0.278 0.000 2.343 146 V HA -0.226 3.866 4.120 -0.047 0.000 0.247 146 V C 2.278 178.302 176.094 -0.117 0.000 1.051 146 V CA 1.554 63.744 62.300 -0.185 0.000 1.036 146 V CB -0.605 31.167 31.823 -0.084 0.000 0.654 146 V HN 0.258 nan 8.190 nan 0.000 0.451 147 V N 0.431 120.296 119.914 -0.082 0.000 2.287 147 V HA -0.284 3.808 4.120 -0.047 0.000 0.248 147 V C 2.757 178.810 176.094 -0.068 0.000 1.053 147 V CA 2.118 64.388 62.300 -0.049 0.000 1.027 147 V CB -1.234 30.575 31.823 -0.024 0.000 0.646 147 V HN 0.559 nan 8.190 nan 0.000 0.447 148 A N -0.358 122.407 122.820 -0.093 0.000 1.883 148 A HA -0.216 4.076 4.320 -0.047 0.000 0.217 148 A C 2.252 179.758 177.584 -0.129 0.000 1.186 148 A CA 2.090 54.068 52.037 -0.099 0.000 0.624 148 A CB -0.624 18.307 19.000 -0.114 0.000 0.822 148 A HN 0.498 nan 8.150 nan 0.000 0.444 149 L N -0.622 120.484 121.223 -0.195 0.000 2.046 149 L HA -0.180 4.132 4.340 -0.047 0.000 0.208 149 L C 2.925 179.722 176.870 -0.121 0.000 1.077 149 L CA 1.546 56.258 54.840 -0.214 0.000 0.747 149 L CB -0.397 41.465 42.059 -0.329 0.000 0.896 149 L HN 0.356 nan 8.230 nan 0.000 0.432 150 S N -0.349 115.299 115.700 -0.086 0.000 2.356 150 S HA -0.202 4.239 4.470 -0.047 0.000 0.223 150 S C 1.925 176.503 174.600 -0.037 0.000 1.032 150 S CA 1.367 59.540 58.200 -0.045 0.000 1.005 150 S CB -0.106 63.079 63.200 -0.025 0.000 0.867 150 S HN 0.349 nan 8.310 nan 0.000 0.449 151 K N 0.488 120.864 120.400 -0.039 0.000 2.097 151 K HA 0.082 4.374 4.320 -0.047 0.000 0.205 151 K C 2.060 178.642 176.600 -0.030 0.000 1.050 151 K CA 1.171 57.442 56.287 -0.027 0.000 0.938 151 K CB -0.161 32.327 32.500 -0.020 0.000 0.718 151 K HN 0.354 nan 8.250 nan 0.000 0.442 152 M N -0.063 119.509 119.600 -0.047 0.000 2.394 152 M HA -0.013 4.439 4.480 -0.047 0.000 0.266 152 M C 1.097 177.370 176.300 -0.046 0.000 1.098 152 M CA 1.102 56.375 55.300 -0.046 0.000 1.149 152 M CB 0.522 33.084 32.600 -0.062 0.000 1.369 152 M HN -0.122 nan 8.290 nan 0.000 0.450 153 K N -0.215 120.152 120.400 -0.054 0.000 2.517 153 K HA 0.380 4.672 4.320 -0.047 0.000 0.210 153 K C 0.351 176.932 176.600 -0.032 0.000 1.166 153 K CA 0.521 56.779 56.287 -0.047 0.000 1.030 153 K CB 1.242 33.701 32.500 -0.069 0.000 0.974 153 K HN 0.333 nan 8.250 nan 0.000 0.585 154 G N 2.119 110.903 108.800 -0.028 0.000 2.712 154 G HA2 -0.200 3.732 3.960 -0.047 0.000 0.686 154 G HA3 -0.200 3.732 3.960 -0.047 0.000 0.686 154 G C -0.132 174.763 174.900 -0.010 0.000 1.321 154 G CA -0.226 44.865 45.100 -0.015 0.000 0.813 154 G HN -0.005 nan 8.290 nan 0.000 0.599 155 D N 0.878 121.279 120.400 0.001 0.000 2.178 155 D HA -0.007 4.605 4.640 -0.047 0.000 0.201 155 D C 2.733 179.046 176.300 0.022 0.000 0.980 155 D CA 2.560 56.567 54.000 0.012 0.000 0.842 155 D CB -0.151 40.658 40.800 0.015 0.000 0.948 155 D HN 0.934 nan 8.370 nan 0.000 0.472 156 K N 0.646 121.057 120.400 0.018 0.000 2.057 156 K HA -0.028 4.263 4.320 -0.047 0.000 0.206 156 K C 2.295 178.916 176.600 0.035 0.000 1.050 156 K CA 1.013 57.315 56.287 0.025 0.000 0.935 156 K CB -1.062 31.449 32.500 0.018 0.000 0.715 156 K HN 0.098 nan 8.250 nan 0.000 0.439 157 V N 0.913 120.842 119.914 0.024 0.000 2.358 157 V HA -0.153 3.939 4.120 -0.047 0.000 0.246 157 V C 2.931 179.062 176.094 0.062 0.000 1.047 157 V CA 1.780 64.099 62.300 0.031 0.000 1.035 157 V CB -0.598 31.222 31.823 -0.005 0.000 0.658 157 V HN 0.662 nan 8.190 nan 0.000 0.452 158 A N -0.162 122.680 122.820 0.036 0.000 1.877 158 A HA -0.213 4.078 4.320 -0.047 0.000 0.216 158 A C 2.166 179.844 177.584 0.157 0.000 1.186 158 A CA 2.187 54.265 52.037 0.068 0.000 0.620 158 A CB -0.592 18.417 19.000 0.015 0.000 0.822 158 A HN 0.451 nan 8.150 nan 0.000 0.443 159 L N 0.428 121.713 121.223 0.104 0.000 2.056 159 L HA -0.126 4.186 4.340 -0.047 0.000 0.207 159 L C 2.003 178.933 176.870 0.100 0.000 1.078 159 L CA 2.517 57.415 54.840 0.096 0.000 0.749 159 L CB -0.828 41.268 42.059 0.061 0.000 0.901 159 L HN 0.511 nan 8.230 nan 0.000 0.433 160 N N -1.397 117.363 118.700 0.101 0.000 2.149 160 N HA -0.300 4.411 4.740 -0.047 0.000 0.188 160 N C 1.710 177.300 175.510 0.134 0.000 1.019 160 N CA 1.732 54.839 53.050 0.094 0.000 0.857 160 N CB -0.455 38.081 38.487 0.082 0.000 0.997 160 N HN 0.556 nan 8.380 nan 0.000 0.426 161 W N 0.780 122.066 121.300 -0.023 0.000 2.379 161 W HA 0.050 4.680 4.660 -0.051 0.000 0.307 161 W C 1.723 178.215 176.519 -0.044 0.000 1.200 161 W CA 1.055 58.380 57.345 -0.034 0.000 1.297 161 W CB -0.425 29.006 29.460 -0.048 0.000 1.140 161 W HN 0.061 nan 8.180 nan 0.000 0.507 162 L N 0.677 121.943 121.223 0.071 0.000 2.046 162 L HA -0.252 4.060 4.340 -0.047 0.000 0.208 162 L C 2.534 179.312 176.870 -0.153 0.000 1.077 162 L CA 1.734 56.514 54.840 -0.100 0.000 0.747 162 L CB -0.925 41.188 42.059 0.089 0.000 0.896 162 L HN -0.083 nan 8.230 nan 0.000 0.432 163 K N -0.092 120.272 120.400 -0.060 0.000 2.097 163 K HA -0.120 4.172 4.320 -0.047 0.000 0.206 163 K C 2.130 178.671 176.600 -0.099 0.000 1.049 163 K CA 1.231 57.484 56.287 -0.057 0.000 0.933 163 K CB -0.427 32.067 32.500 -0.010 0.000 0.717 163 K HN 0.417 nan 8.250 nan 0.000 0.442 164 G N 1.389 110.116 108.800 -0.123 0.000 2.418 164 G HA2 -0.217 3.715 3.960 -0.047 0.000 0.217 164 G HA3 -0.217 3.715 3.960 -0.047 0.000 0.217 164 G C 1.477 176.233 174.900 -0.239 0.000 1.158 164 G CA 0.486 45.504 45.100 -0.137 0.000 0.771 164 G HN 0.097 nan 8.290 nan 0.000 0.545 165 L N -0.050 120.901 121.223 -0.454 0.000 2.056 165 L HA -0.006 4.306 4.340 -0.047 0.000 0.207 165 L C 2.764 179.381 176.870 -0.422 0.000 1.078 165 L CA 1.372 55.826 54.840 -0.643 0.000 0.749 165 L CB -0.288 41.061 42.059 -1.183 0.000 0.901 165 L HN 0.191 nan 8.230 nan 0.000 0.433 166 K N 0.929 121.165 120.400 -0.272 0.000 2.032 166 K HA -0.266 4.025 4.320 -0.047 0.000 0.209 166 K C 1.986 178.556 176.600 -0.051 0.000 1.048 166 K CA 1.954 58.184 56.287 -0.094 0.000 0.927 166 K CB -0.179 32.285 32.500 -0.060 0.000 0.712 166 K HN 0.282 nan 8.250 nan 0.000 0.441 167 E N -0.824 119.338 120.200 -0.064 0.000 2.107 167 E HA -0.109 4.212 4.350 -0.047 0.000 0.191 167 E C 1.154 177.746 176.600 -0.014 0.000 0.982 167 E CA 1.136 57.518 56.400 -0.030 0.000 0.809 167 E CB 0.089 29.773 29.700 -0.026 0.000 0.756 167 E HN 0.353 nan 8.360 nan 0.000 0.459 168 N N -0.396 118.289 118.700 -0.025 0.000 2.348 168 N HA 0.072 4.784 4.740 -0.047 0.000 0.183 168 N C 0.397 175.942 175.510 0.059 0.000 1.094 168 N CA 0.527 53.592 53.050 0.025 0.000 0.885 168 N CB 0.975 39.492 38.487 0.050 0.000 1.065 168 N HN 0.041 nan 8.380 nan 0.000 0.472 169 G N 0.343 109.163 108.800 0.033 0.000 2.528 169 G HA2 0.497 4.429 3.960 -0.047 0.000 0.289 169 G HA3 0.497 4.429 3.960 -0.047 0.000 0.289 169 G C -0.380 174.642 174.900 0.204 0.000 1.192 169 G CA -0.244 44.952 45.100 0.160 0.000 0.921 169 G HN 0.229 nan 8.290 nan 0.000 0.512 170 K N 0.533 121.017 120.400 0.139 0.000 2.339 170 K HA 0.612 4.904 4.320 -0.047 0.000 0.264 170 K C -0.591 175.651 176.600 -0.596 0.000 0.986 170 K CA -0.826 55.349 56.287 -0.187 0.000 0.866 170 K CB 1.356 33.742 32.500 -0.190 0.000 1.103 170 K HN 0.652 nan 8.250 nan 0.000 0.441 171 L N 2.660 123.434 121.223 -0.747 0.000 2.319 171 L HA 0.578 4.890 4.340 -0.047 0.000 0.280 171 L C -1.146 175.166 176.870 -0.929 0.000 1.099 171 L CA -0.151 54.075 54.840 -1.024 0.000 0.828 171 L CB 0.039 41.681 42.059 -0.694 0.000 1.150 171 L HN 0.660 nan 8.230 nan 0.000 0.442 172 Y N 3.204 123.235 120.300 -0.447 0.000 2.524 172 Y HA 0.587 5.107 4.550 -0.049 0.000 0.344 172 Y C 0.877 176.619 175.900 -0.264 0.000 1.012 172 Y CA -0.273 57.659 58.100 -0.279 0.000 1.068 172 Y CB 1.955 40.278 38.460 -0.229 0.000 1.249 172 Y HN 0.671 nan 8.280 nan 0.000 0.468 173 A N 1.577 124.388 122.820 -0.014 0.000 1.970 173 A HA 0.356 4.647 4.320 -0.047 0.000 0.216 173 A C 1.116 178.661 177.584 -0.065 0.000 1.170 173 A CA 1.617 53.615 52.037 -0.065 0.000 0.645 173 A CB -0.384 18.592 19.000 -0.040 0.000 0.816 173 A HN 0.665 nan 8.150 nan 0.000 0.447 174 K N -1.281 119.082 120.400 -0.061 0.000 2.509 174 K HA 0.726 5.018 4.320 -0.047 0.000 0.266 174 K C 0.343 176.832 176.600 -0.186 0.000 0.987 174 K CA -0.164 56.064 56.287 -0.097 0.000 0.868 174 K CB 0.188 32.648 32.500 -0.068 0.000 1.421 174 K HN 0.074 nan 8.250 nan 0.000 0.444 175 L N 1.061 122.099 121.223 -0.307 0.000 2.083 175 L HA -0.163 4.148 4.340 -0.047 0.000 0.209 175 L C 2.890 179.362 176.870 -0.662 0.000 1.083 175 L CA 2.255 56.767 54.840 -0.547 0.000 0.752 175 L CB -0.153 41.393 42.059 -0.854 0.000 0.899 175 L HN 0.947 nan 8.230 nan 0.000 0.433 176 S N -0.812 114.529 115.700 -0.598 0.000 2.382 176 S HA -0.142 4.300 4.470 -0.047 0.000 0.228 176 S C 1.881 176.346 174.600 -0.225 0.000 1.027 176 S CA 1.235 59.253 58.200 -0.302 0.000 0.991 176 S CB -0.749 62.427 63.200 -0.040 0.000 0.823 176 S HN 0.179 nan 8.310 nan 0.000 0.469 177 V N 2.581 122.362 119.914 -0.222 0.000 2.307 177 V HA -0.052 4.040 4.120 -0.047 0.000 0.245 177 V C 3.189 179.006 176.094 -0.463 0.000 1.045 177 V CA 1.509 63.669 62.300 -0.232 0.000 1.024 177 V CB -1.578 30.173 31.823 -0.120 0.000 0.651 177 V HN 0.665 nan 8.190 nan 0.000 0.449 178 A N 0.166 122.688 122.820 -0.497 0.000 1.883 178 A HA -0.245 4.046 4.320 -0.047 0.000 0.217 178 A C 2.193 179.511 177.584 -0.443 0.000 1.186 178 A CA 2.333 53.979 52.037 -0.652 0.000 0.624 178 A CB -0.682 18.148 19.000 -0.282 0.000 0.822 178 A HN 0.465 nan 8.150 nan 0.000 0.444 179 L N -0.745 120.299 121.223 -0.298 0.000 2.046 179 L HA -0.179 4.133 4.340 -0.047 0.000 0.208 179 L C 2.314 179.093 176.870 -0.153 0.000 1.077 179 L CA 2.217 56.953 54.840 -0.173 0.000 0.747 179 L CB -0.618 41.375 42.059 -0.110 0.000 0.896 179 L HN 0.352 nan 8.230 nan 0.000 0.432 180 Q N -0.271 119.418 119.800 -0.184 0.000 2.167 180 Q HA -0.043 4.269 4.340 -0.047 0.000 0.202 180 Q C 2.298 178.204 176.000 -0.157 0.000 0.970 180 Q CA 1.470 57.189 55.803 -0.139 0.000 0.855 180 Q CB -0.501 28.164 28.738 -0.122 0.000 0.911 180 Q HN 0.688 nan 8.270 nan 0.000 0.438 181 A N 0.107 122.760 122.820 -0.277 0.000 1.969 181 A HA -0.093 4.199 4.320 -0.047 0.000 0.218 181 A C 2.385 179.897 177.584 -0.120 0.000 1.169 181 A CA 1.253 53.138 52.037 -0.253 0.000 0.635 181 A CB -0.409 18.244 19.000 -0.578 0.000 0.810 181 A HN 0.200 nan 8.150 nan 0.000 0.445 182 V N -0.033 119.812 119.914 -0.115 0.000 2.323 182 V HA -0.168 3.924 4.120 -0.047 0.000 0.244 182 V C 2.542 178.636 176.094 -0.001 0.000 1.041 182 V CA 1.895 64.182 62.300 -0.022 0.000 1.025 182 V CB -0.662 31.153 31.823 -0.014 0.000 0.656 182 V HN 0.480 nan 8.190 nan 0.000 0.451 183 E N 0.739 120.927 120.200 -0.020 0.000 2.085 183 E HA -0.193 4.128 4.350 -0.047 0.000 0.194 183 E C 1.821 178.421 176.600 0.001 0.000 0.994 183 E CA 1.236 57.633 56.400 -0.005 0.000 0.801 183 E CB -0.355 29.330 29.700 -0.024 0.000 0.743 183 E HN 0.553 nan 8.360 nan 0.000 0.453 184 N N -0.753 117.939 118.700 -0.014 0.000 2.398 184 N HA 0.026 4.737 4.740 -0.047 0.000 0.188 184 N C 0.942 176.460 175.510 0.013 0.000 1.122 184 N CA 0.890 53.938 53.050 -0.004 0.000 0.866 184 N CB 0.956 39.433 38.487 -0.017 0.000 0.970 184 N HN 0.266 nan 8.380 nan 0.000 0.462 185 G N 0.816 109.630 108.800 0.023 0.000 2.141 185 G HA2 -0.292 3.639 3.960 -0.047 0.000 0.242 185 G HA3 -0.292 3.639 3.960 -0.047 0.000 0.242 185 G C 0.812 175.742 174.900 0.050 0.000 0.982 185 G CA 0.361 45.486 45.100 0.042 0.000 0.662 185 G HN 0.404 nan 8.290 nan 0.000 0.527 186 E N -1.180 119.048 120.200 0.047 0.000 2.107 186 E HA 0.264 4.585 4.350 -0.047 0.000 0.191 186 E C 0.879 177.546 176.600 0.111 0.000 0.982 186 E CA 1.275 57.720 56.400 0.076 0.000 0.809 186 E CB 0.499 30.252 29.700 0.089 0.000 0.756 186 E HN 0.496 nan 8.360 nan 0.000 0.459 187 V N 0.814 120.797 119.914 0.116 0.000 2.808 187 V HA 0.159 4.250 4.120 -0.047 0.000 0.308 187 V C -2.227 173.958 176.094 0.152 0.000 1.099 187 V CA -1.747 60.648 62.300 0.159 0.000 0.920 187 V CB 2.334 34.298 31.823 0.235 0.000 1.014 187 V HN -0.081 nan 8.190 nan 0.000 0.425 188 P HA 0.234 nan 4.420 nan 0.000 0.236 188 P C -0.029 177.437 177.300 0.277 0.000 1.177 188 P CA 0.704 63.937 63.100 0.222 0.000 0.773 188 P CB 0.531 32.370 31.700 0.231 0.000 0.878 189 A N -1.010 121.966 122.820 0.261 0.000 2.604 189 A HA 0.744 5.036 4.320 -0.047 0.000 0.295 189 A C -1.632 175.997 177.584 0.076 0.000 1.067 189 A CA -0.229 51.914 52.037 0.177 0.000 0.683 189 A CB 1.473 20.579 19.000 0.177 0.000 1.281 189 A HN 0.133 nan 8.150 nan 0.000 0.407 190 A N 0.549 123.358 122.820 -0.018 0.000 2.572 190 A HA 0.725 5.016 4.320 -0.047 0.000 0.295 190 A C -1.400 176.118 177.584 -0.110 0.000 1.072 190 A CA -0.520 51.498 52.037 -0.032 0.000 0.691 190 A CB 0.893 19.880 19.000 -0.023 0.000 1.291 190 A HN 1.055 nan 8.150 nan 0.000 0.404 191 L N 2.692 123.877 121.223 -0.062 0.000 2.260 191 L HA 0.635 4.947 4.340 -0.047 0.000 0.289 191 L C 0.025 176.890 176.870 -0.009 0.000 1.057 191 L CA -0.153 54.655 54.840 -0.053 0.000 0.811 191 L CB 0.133 42.228 42.059 0.061 0.000 1.184 191 L HN 0.773 nan 8.230 nan 0.000 0.429 192 I N -0.408 120.126 120.570 -0.059 0.000 3.509 192 I HA 0.628 4.770 4.170 -0.047 0.000 0.311 192 I C -1.009 175.072 176.117 -0.059 0.000 1.178 192 I CA -1.153 60.104 61.300 -0.072 0.000 0.963 192 I CB 2.112 40.040 38.000 -0.120 0.000 1.352 192 I HN 0.268 nan 8.210 nan 0.000 0.482 193 N N 2.438 121.089 118.700 -0.083 0.000 2.456 193 N HA 0.243 4.955 4.740 -0.047 0.000 0.296 193 N C 0.573 175.992 175.510 -0.152 0.000 1.102 193 N CA -0.588 52.389 53.050 -0.120 0.000 0.924 193 N CB 1.182 39.519 38.487 -0.249 0.000 1.186 193 N HN 0.812 nan 8.380 nan 0.000 0.492 194 N N 1.838 120.561 118.700 0.038 0.000 2.069 194 N HA -0.263 4.448 4.740 -0.047 0.000 0.191 194 N C 1.407 177.104 175.510 0.312 0.000 1.031 194 N CA 1.817 55.041 53.050 0.290 0.000 0.852 194 N CB -0.633 38.229 38.487 0.625 0.000 1.018 194 N HN 0.738 nan 8.380 nan 0.000 0.423 195 Y N -0.919 119.513 120.300 0.220 0.000 2.256 195 Y HA -0.064 4.459 4.550 -0.045 0.000 0.288 195 Y C 2.125 178.016 175.900 -0.016 0.000 1.155 195 Y CA 0.606 58.715 58.100 0.014 0.000 1.203 195 Y CB -1.207 37.110 38.460 -0.237 0.000 0.980 195 Y HN -0.120 nan 8.280 nan 0.000 0.530 196 Y N -0.897 119.269 120.300 -0.224 0.000 2.128 196 Y HA -0.251 4.271 4.550 -0.047 0.000 0.284 196 Y C 2.439 178.338 175.900 -0.002 0.000 1.154 196 Y CA 1.638 59.683 58.100 -0.092 0.000 1.149 196 Y CB -0.942 37.409 38.460 -0.182 0.000 0.976 196 Y HN 0.346 nan 8.280 nan 0.000 0.505 197 W N -0.886 120.416 121.300 0.004 0.000 2.381 197 W HA -0.232 4.401 4.660 -0.044 0.000 0.301 197 W C 1.789 178.234 176.519 -0.124 0.000 1.205 197 W CA 1.601 58.875 57.345 -0.119 0.000 1.285 197 W CB -0.740 28.559 29.460 -0.268 0.000 1.133 197 W HN 0.086 nan 8.180 nan 0.000 0.521 198 Y N 0.493 120.939 120.300 0.244 0.000 2.293 198 Y HA -0.185 4.337 4.550 -0.046 0.000 0.291 198 Y C 2.231 178.171 175.900 0.067 0.000 1.137 198 Y CA 2.144 60.332 58.100 0.146 0.000 1.202 198 Y CB -1.089 37.506 38.460 0.226 0.000 0.990 198 Y HN 0.091 nan 8.280 nan 0.000 0.537 199 N N -0.369 118.421 118.700 0.149 0.000 2.142 199 N HA -0.173 4.538 4.740 -0.047 0.000 0.186 199 N C 1.704 177.213 175.510 -0.002 0.000 1.023 199 N CA 0.907 54.035 53.050 0.130 0.000 0.852 199 N CB -0.268 38.238 38.487 0.032 0.000 0.998 199 N HN 0.158 nan 8.380 nan 0.000 0.424 200 L N 1.281 122.425 121.223 -0.131 0.000 2.046 200 L HA -0.037 4.275 4.340 -0.047 0.000 0.208 200 L C 2.152 178.830 176.870 -0.319 0.000 1.077 200 L CA 1.330 56.044 54.840 -0.211 0.000 0.747 200 L CB -0.547 41.358 42.059 -0.256 0.000 0.896 200 L HN 0.069 nan 8.230 nan 0.000 0.432 201 A N -0.816 121.673 122.820 -0.552 0.000 1.969 201 A HA -0.207 4.085 4.320 -0.047 0.000 0.218 201 A C 2.427 179.864 177.584 -0.247 0.000 1.169 201 A CA 1.713 53.405 52.037 -0.574 0.000 0.635 201 A CB -0.591 17.780 19.000 -1.049 0.000 0.810 201 A HN 0.427 nan 8.150 nan 0.000 0.445 202 K N 0.361 120.688 120.400 -0.121 0.000 2.097 202 K HA -0.192 4.100 4.320 -0.047 0.000 0.205 202 K C 1.974 178.527 176.600 -0.079 0.000 1.050 202 K CA 1.867 58.110 56.287 -0.073 0.000 0.938 202 K CB -0.098 32.384 32.500 -0.031 0.000 0.718 202 K HN 0.721 nan 8.250 nan 0.000 0.442 203 E N -0.149 120.010 120.200 -0.067 0.000 2.122 203 E HA -0.072 4.250 4.350 -0.047 0.000 0.190 203 E C 1.550 178.112 176.600 -0.063 0.000 0.977 203 E CA 0.867 57.235 56.400 -0.052 0.000 0.820 203 E CB 0.188 29.870 29.700 -0.029 0.000 0.770 203 E HN -0.047 nan 8.360 nan 0.000 0.462 204 K N 0.234 120.580 120.400 -0.091 0.000 2.348 204 K HA 0.254 4.546 4.320 -0.047 0.000 0.194 204 K C 0.373 176.924 176.600 -0.081 0.000 1.052 204 K CA 0.775 57.013 56.287 -0.083 0.000 1.004 204 K CB 0.902 33.344 32.500 -0.096 0.000 0.873 204 K HN 0.280 nan 8.250 nan 0.000 0.523 205 G N 0.941 109.680 108.800 -0.102 0.000 3.019 205 G HA2 -0.213 3.718 3.960 -0.047 0.000 0.686 205 G HA3 -0.213 3.718 3.960 -0.047 0.000 0.686 205 G C 0.426 175.267 174.900 -0.098 0.000 1.056 205 G CA -0.086 44.965 45.100 -0.082 0.000 0.774 205 G HN -0.023 nan 8.290 nan 0.000 0.583 206 V N 2.408 122.270 119.914 -0.086 0.000 2.490 206 V HA -0.122 3.970 4.120 -0.047 0.000 0.250 206 V C 2.770 178.862 176.094 -0.003 0.000 1.061 206 V CA 2.907 65.169 62.300 -0.063 0.000 1.064 206 V CB -0.197 31.646 31.823 0.033 0.000 0.670 206 V HN 0.972 nan 8.190 nan 0.000 0.461 207 E N 0.084 120.291 120.200 0.010 0.000 2.209 207 E HA -0.244 4.078 4.350 -0.047 0.000 0.196 207 E C 1.034 177.649 176.600 0.025 0.000 0.993 207 E CA 1.626 58.045 56.400 0.031 0.000 0.819 207 E CB -0.687 29.029 29.700 0.027 0.000 0.745 207 E HN 0.676 nan 8.360 nan 0.000 0.477 208 N N 0.616 119.314 118.700 -0.004 0.000 2.268 208 N HA 0.206 4.918 4.740 -0.047 0.000 0.204 208 N C -0.200 175.302 175.510 -0.014 0.000 1.124 208 N CA 0.135 53.181 53.050 -0.006 0.000 0.838 208 N CB 0.784 39.258 38.487 -0.022 0.000 0.994 208 N HN 0.192 nan 8.380 nan 0.000 0.489 209 L N 0.527 121.742 121.223 -0.014 0.000 2.346 209 L HA 0.343 4.655 4.340 -0.047 0.000 0.276 209 L C 1.254 178.138 176.870 0.023 0.000 1.006 209 L CA -0.549 54.279 54.840 -0.020 0.000 0.817 209 L CB 2.381 44.396 42.059 -0.072 0.000 1.272 209 L HN -0.212 nan 8.230 nan 0.000 0.421 210 K N 0.633 121.064 120.400 0.051 0.000 2.305 210 K HA 0.027 4.319 4.320 -0.047 0.000 0.199 210 K C 0.772 177.371 176.600 -0.001 0.000 1.047 210 K CA 0.296 56.663 56.287 0.133 0.000 0.976 210 K CB 0.351 32.929 32.500 0.130 0.000 0.765 210 K HN 0.684 nan 8.250 nan 0.000 0.474 211 S N 0.896 116.574 115.700 -0.037 0.000 2.585 211 S HA 0.468 4.909 4.470 -0.047 0.000 0.277 211 S C -0.008 174.463 174.600 -0.215 0.000 1.241 211 S CA -0.936 57.202 58.200 -0.103 0.000 1.041 211 S CB 1.893 65.130 63.200 0.061 0.000 0.987 211 S HN -0.030 nan 8.310 nan 0.000 0.512 212 R N 0.584 120.664 120.500 -0.700 0.000 2.905 212 R HA 0.585 4.897 4.340 -0.047 0.000 0.260 212 R C -1.015 174.698 176.300 -0.979 0.000 1.086 212 R CA -0.854 54.702 56.100 -0.906 0.000 0.978 212 R CB 1.044 30.858 30.300 -0.809 0.000 1.215 212 R HN 0.716 nan 8.270 nan 0.000 0.480 213 L N 0.880 121.593 121.223 -0.850 0.000 2.331 213 L HA 0.484 4.796 4.340 -0.047 0.000 0.275 213 L C -0.891 175.974 176.870 -0.009 0.000 1.022 213 L CA -0.956 53.566 54.840 -0.529 0.000 0.812 213 L CB 1.191 42.797 42.059 -0.756 0.000 1.257 213 L HN 0.473 nan 8.230 nan 0.000 0.435 214 Y N 2.249 122.471 120.300 -0.130 0.000 2.338 214 Y HA 0.507 5.038 4.550 -0.031 0.000 0.333 214 Y C -1.240 174.541 175.900 -0.200 0.000 0.968 214 Y CA -0.878 57.210 58.100 -0.019 0.000 1.123 214 Y CB 1.141 39.606 38.460 0.008 0.000 1.165 214 Y HN 0.259 nan 8.280 nan 0.000 0.452 215 F N 6.015 125.603 119.950 -0.604 0.000 2.415 215 F HA 0.282 4.781 4.527 -0.048 0.000 0.348 215 F C 1.159 176.574 175.800 -0.641 0.000 1.119 215 F CA -0.600 57.136 58.000 -0.440 0.000 1.069 215 F CB 1.458 40.305 39.000 -0.255 0.000 1.124 215 F HN 0.465 nan 8.300 nan 0.000 0.472 216 V N 1.302 121.117 119.914 -0.165 0.000 2.548 216 V HA 0.017 4.109 4.120 -0.047 0.000 0.249 216 V C 1.213 177.381 176.094 0.123 0.000 1.055 216 V CA 0.567 62.867 62.300 -0.000 0.000 1.065 216 V CB -0.981 30.922 31.823 0.132 0.000 0.681 216 V HN 0.950 nan 8.190 nan 0.000 0.462 217 R N -1.204 119.330 120.500 0.057 0.000 3.819 217 R HA -0.271 4.041 4.340 -0.047 0.000 0.488 217 R C 0.681 177.038 176.300 0.095 0.000 0.241 217 R CA 0.929 57.020 56.100 -0.015 0.000 1.530 217 R CB -1.757 28.433 30.300 -0.183 0.000 1.019 217 R HN 0.731 nan 8.270 nan 0.000 0.557 218 H N 0.814 119.852 119.070 -0.052 0.000 2.822 218 H HA -0.212 4.316 4.556 -0.047 0.000 0.295 218 H C 0.099 175.404 175.328 -0.038 0.000 1.151 218 H CA 1.316 57.342 56.048 -0.037 0.000 1.151 218 H CB -1.483 28.269 29.762 -0.017 0.000 1.343 218 H HN 0.572 nan 8.280 nan 0.000 0.382 219 Q N -1.201 118.613 119.800 0.024 0.000 2.480 219 Q HA -0.220 4.092 4.340 -0.047 0.000 0.265 219 Q C 0.076 176.081 176.000 0.009 0.000 1.072 219 Q CA 1.375 57.180 55.803 0.003 0.000 1.018 219 Q CB -0.839 27.899 28.738 -0.001 0.000 1.433 219 Q HN 0.657 nan 8.270 nan 0.000 0.513 220 D N -0.311 120.105 120.400 0.027 0.000 2.423 220 D HA 0.041 4.653 4.640 -0.047 0.000 0.238 220 D C -1.285 174.989 176.300 -0.043 0.000 1.142 220 D CA -1.417 52.582 54.000 -0.002 0.000 0.884 220 D CB 0.900 41.714 40.800 0.024 0.000 1.199 220 D HN -0.167 nan 8.370 nan 0.000 0.438 221 P HA -0.065 nan 4.420 nan 0.000 0.217 221 P C 1.075 178.287 177.300 -0.147 0.000 1.148 221 P CA 1.258 64.275 63.100 -0.139 0.000 0.828 221 P CB 0.092 31.657 31.700 -0.225 0.000 0.783 222 G N -0.650 108.076 108.800 -0.123 0.000 2.679 222 G HA2 -0.019 3.912 3.960 -0.047 0.000 0.212 222 G HA3 -0.019 3.912 3.960 -0.047 0.000 0.212 222 G C 1.223 176.097 174.900 -0.044 0.000 1.137 222 G CA 0.540 45.586 45.100 -0.090 0.000 0.787 222 G HN 0.352 nan 8.290 nan 0.000 0.534 223 A N -0.042 122.759 122.820 -0.031 0.000 2.337 223 A HA 0.496 4.788 4.320 -0.047 0.000 0.227 223 A C 0.782 178.347 177.584 -0.032 0.000 1.259 223 A CA -0.544 51.485 52.037 -0.014 0.000 0.870 223 A CB -0.116 18.873 19.000 -0.019 0.000 0.927 223 A HN 0.312 nan 8.150 nan 0.000 0.497 224 L N 1.078 122.276 121.223 -0.042 0.000 2.640 224 L HA 0.116 4.427 4.340 -0.047 0.000 0.280 224 L C -0.295 176.544 176.870 -0.052 0.000 1.229 224 L CA 0.898 55.713 54.840 -0.041 0.000 0.919 224 L CB 0.386 42.412 42.059 -0.055 0.000 1.168 224 L HN 0.088 nan 8.230 nan 0.000 0.496 225 V N 5.041 124.902 119.914 -0.089 0.000 2.513 225 V HA 0.496 4.587 4.120 -0.047 0.000 0.299 225 V C 0.094 175.963 176.094 -0.374 0.000 1.035 225 V CA -0.561 61.590 62.300 -0.248 0.000 0.889 225 V CB 1.829 33.442 31.823 -0.351 0.000 0.988 225 V HN 0.893 nan 8.190 nan 0.000 0.440 226 S N 3.716 119.220 115.700 -0.327 0.000 2.489 226 S HA 0.697 5.139 4.470 -0.047 0.000 0.291 226 S C -1.120 173.267 174.600 -0.354 0.000 1.151 226 S CA -0.386 57.673 58.200 -0.235 0.000 1.082 226 S CB 0.780 63.936 63.200 -0.073 0.000 1.019 226 S HN 0.532 nan 8.310 nan 0.000 0.492 227 Y N 1.061 121.343 120.300 -0.030 0.000 2.352 227 Y HA 0.410 4.932 4.550 -0.047 0.000 0.339 227 Y C 0.836 176.664 175.900 -0.120 0.000 0.992 227 Y CA -0.592 57.480 58.100 -0.046 0.000 1.100 227 Y CB 1.298 39.752 38.460 -0.011 0.000 1.192 227 Y HN 0.509 nan 8.280 nan 0.000 0.458 228 S N 1.329 117.030 115.700 0.002 0.000 2.632 228 S HA 0.831 5.272 4.470 -0.047 0.000 0.271 228 S C 0.315 174.893 174.600 -0.036 0.000 1.260 228 S CA -0.210 57.916 58.200 -0.124 0.000 1.010 228 S CB 1.379 64.463 63.200 -0.193 0.000 0.965 228 S HN 0.971 nan 8.310 nan 0.000 0.534 229 G N -0.625 108.125 108.800 -0.082 0.000 2.488 229 G HA2 0.681 4.613 3.960 -0.047 0.000 0.301 229 G HA3 0.681 4.613 3.960 -0.047 0.000 0.301 229 G C -1.978 173.090 174.900 0.281 0.000 1.339 229 G CA -0.105 45.101 45.100 0.177 0.000 0.803 229 G HN 0.976 nan 8.290 nan 0.000 0.482 230 A N -1.490 121.546 122.820 0.361 0.000 2.556 230 A HA 1.067 5.359 4.320 -0.047 0.000 0.294 230 A C -0.484 177.046 177.584 -0.090 0.000 1.091 230 A CA 0.136 52.340 52.037 0.279 0.000 0.704 230 A CB 1.580 20.741 19.000 0.268 0.000 1.300 230 A HN 2.468 nan 8.150 nan 0.000 0.406 231 A N 0.316 123.073 122.820 -0.104 0.000 2.515 231 A HA 0.700 4.991 4.320 -0.047 0.000 0.298 231 A C -1.028 176.579 177.584 0.037 0.000 1.059 231 A CA -0.464 51.467 52.037 -0.177 0.000 0.698 231 A CB 1.301 20.044 19.000 -0.427 0.000 1.289 231 A HN 1.405 nan 8.150 nan 0.000 0.404 232 V N 1.764 121.689 119.914 0.019 0.000 2.498 232 V HA 0.517 4.608 4.120 -0.047 0.000 0.279 232 V C 0.966 177.077 176.094 0.028 0.000 1.048 232 V CA -0.120 62.203 62.300 0.039 0.000 0.967 232 V CB 0.913 32.751 31.823 0.026 0.000 0.988 232 V HN 1.174 nan 8.190 nan 0.000 0.473 233 L N 4.522 125.758 121.223 0.021 0.000 2.455 233 L HA 0.306 4.617 4.340 -0.047 0.000 0.272 233 L C 1.463 178.330 176.870 -0.005 0.000 1.174 233 L CA 0.208 55.047 54.840 -0.002 0.000 0.869 233 L CB -0.789 41.240 42.059 -0.050 0.000 1.130 233 L HN 0.966 nan 8.230 nan 0.000 0.474 234 K N 2.672 123.072 120.400 -0.000 0.000 2.103 234 K HA -0.110 4.181 4.320 -0.047 0.000 0.207 234 K C 1.913 178.508 176.600 -0.009 0.000 1.048 234 K CA 1.688 57.974 56.287 -0.002 0.000 0.930 234 K CB -0.034 32.468 32.500 0.004 0.000 0.716 234 K HN 0.973 nan 8.250 nan 0.000 0.444 235 A N 0.651 123.461 122.820 -0.018 0.000 2.209 235 A HA -0.007 4.284 4.320 -0.047 0.000 0.212 235 A C 0.932 178.500 177.584 -0.027 0.000 1.158 235 A CA 0.431 52.454 52.037 -0.023 0.000 0.742 235 A CB -0.213 18.769 19.000 -0.031 0.000 0.790 235 A HN 0.295 nan 8.150 nan 0.000 0.472 236 S N -0.299 115.384 115.700 -0.027 0.000 2.533 236 S HA 0.418 4.860 4.470 -0.047 0.000 0.282 236 S C 0.957 175.549 174.600 -0.014 0.000 1.304 236 S CA 0.500 58.685 58.200 -0.026 0.000 1.063 236 S CB 0.741 63.928 63.200 -0.022 0.000 0.881 236 S HN 0.601 nan 8.310 nan 0.000 0.493 237 K N 3.537 123.930 120.400 -0.013 0.000 2.493 237 K HA 0.273 4.565 4.320 -0.047 0.000 0.207 237 K C 0.409 177.008 176.600 -0.002 0.000 1.033 237 K CA 0.208 56.491 56.287 -0.006 0.000 1.161 237 K CB -0.828 31.668 32.500 -0.007 0.000 0.873 237 K HN 0.852 nan 8.250 nan 0.000 0.491 238 N N 0.572 119.271 118.700 -0.001 0.000 2.646 238 N HA -0.004 4.708 4.740 -0.047 0.000 0.303 238 N C 0.465 175.984 175.510 0.016 0.000 1.921 238 N CA -0.236 52.818 53.050 0.007 0.000 0.872 238 N CB 0.360 38.850 38.487 0.005 0.000 1.327 238 N HN 0.166 nan 8.380 nan 0.000 0.492 239 Q N 0.181 119.990 119.800 0.015 0.000 2.135 239 Q HA -0.140 4.171 4.340 -0.047 0.000 0.204 239 Q C 1.957 177.978 176.000 0.035 0.000 0.981 239 Q CA 1.580 57.395 55.803 0.021 0.000 0.856 239 Q CB -0.134 28.612 28.738 0.014 0.000 0.902 239 Q HN 0.630 nan 8.270 nan 0.000 0.425 240 A N 1.227 124.069 122.820 0.036 0.000 1.902 240 A HA -0.201 4.091 4.320 -0.047 0.000 0.217 240 A C 1.963 179.595 177.584 0.080 0.000 1.181 240 A CA 1.506 53.572 52.037 0.049 0.000 0.623 240 A CB -0.372 18.651 19.000 0.039 0.000 0.818 240 A HN 0.372 nan 8.150 nan 0.000 0.443 241 E N -0.472 119.779 120.200 0.084 0.000 2.158 241 E HA 0.006 4.328 4.350 -0.047 0.000 0.191 241 E C 2.326 179.014 176.600 0.147 0.000 0.982 241 E CA 0.648 57.131 56.400 0.139 0.000 0.823 241 E CB -0.224 29.544 29.700 0.114 0.000 0.766 241 E HN 0.604 nan 8.360 nan 0.000 0.468 242 A N 1.561 124.432 122.820 0.084 0.000 1.877 242 A HA -0.224 4.068 4.320 -0.047 0.000 0.216 242 A C 2.144 179.791 177.584 0.105 0.000 1.186 242 A CA 1.220 53.302 52.037 0.076 0.000 0.620 242 A CB -0.327 18.699 19.000 0.044 0.000 0.822 242 A HN 0.105 nan 8.150 nan 0.000 0.443 243 Q N -0.644 119.207 119.800 0.084 0.000 2.124 243 Q HA -0.180 4.132 4.340 -0.047 0.000 0.202 243 Q C 2.483 178.543 176.000 0.100 0.000 0.977 243 Q CA 2.210 58.056 55.803 0.072 0.000 0.850 243 Q CB -0.622 28.147 28.738 0.051 0.000 0.901 243 Q HN 0.785 nan 8.270 nan 0.000 0.429 244 K N 0.641 121.133 120.400 0.154 0.000 2.097 244 K HA -0.155 4.136 4.320 -0.047 0.000 0.206 244 K C 1.717 178.479 176.600 0.270 0.000 1.049 244 K CA 1.453 57.885 56.287 0.242 0.000 0.933 244 K CB -1.061 31.629 32.500 0.316 0.000 0.717 244 K HN 0.223 nan 8.250 nan 0.000 0.442 245 F N 0.971 120.851 119.950 -0.118 0.000 2.113 245 F HA -0.069 4.429 4.527 -0.047 0.000 0.297 245 F C 2.206 177.891 175.800 -0.192 0.000 1.103 245 F CA 1.355 58.990 58.000 -0.608 0.000 1.248 245 F CB -0.202 38.316 39.000 -0.803 0.000 0.999 245 F HN -0.044 nan 8.300 nan 0.000 0.475 246 V N 0.678 120.522 119.914 -0.117 0.000 2.332 246 V HA -0.311 3.780 4.120 -0.047 0.000 0.248 246 V C 2.118 178.150 176.094 -0.103 0.000 1.055 246 V CA 2.222 64.436 62.300 -0.143 0.000 1.038 246 V CB -0.785 31.027 31.823 -0.019 0.000 0.651 246 V HN 0.280 nan 8.190 nan 0.000 0.450 247 D N -0.448 119.946 120.400 -0.010 0.000 2.149 247 D HA -0.194 4.418 4.640 -0.047 0.000 0.198 247 D C 1.873 178.189 176.300 0.026 0.000 0.990 247 D CA 1.363 55.375 54.000 0.019 0.000 0.839 247 D CB -0.334 40.510 40.800 0.073 0.000 0.948 247 D HN 0.499 nan 8.370 nan 0.000 0.460 248 F N 1.278 121.182 119.950 -0.077 0.000 2.186 248 F HA -0.077 4.422 4.527 -0.047 0.000 0.299 248 F C 2.058 177.768 175.800 -0.150 0.000 1.090 248 F CA 0.934 58.908 58.000 -0.044 0.000 1.307 248 F CB -0.213 38.852 39.000 0.109 0.000 1.019 248 F HN -0.124 nan 8.300 nan 0.000 0.489 249 L N -0.046 120.976 121.223 -0.335 0.000 2.131 249 L HA -0.152 4.160 4.340 -0.047 0.000 0.210 249 L C 2.513 179.218 176.870 -0.274 0.000 1.092 249 L CA 1.107 55.718 54.840 -0.381 0.000 0.759 249 L CB -1.009 40.849 42.059 -0.334 0.000 0.903 249 L HN 0.269 nan 8.230 nan 0.000 0.435 250 A N -0.642 122.056 122.820 -0.203 0.000 2.251 250 A HA 0.069 4.360 4.320 -0.047 0.000 0.209 250 A C 1.303 178.796 177.584 -0.152 0.000 1.187 250 A CA 0.335 52.288 52.037 -0.140 0.000 0.823 250 A CB -0.231 18.716 19.000 -0.090 0.000 0.846 250 A HN 0.415 nan 8.150 nan 0.000 0.486 251 S N -0.833 114.732 115.700 -0.223 0.000 2.632 251 S HA 0.285 4.726 4.470 -0.047 0.000 0.267 251 S C 0.933 175.407 174.600 -0.210 0.000 1.276 251 S CA 0.097 58.182 58.200 -0.192 0.000 0.998 251 S CB 1.326 64.414 63.200 -0.186 0.000 0.953 251 S HN 0.361 nan 8.310 nan 0.000 0.547 252 K N 1.376 121.698 120.400 -0.129 0.000 2.044 252 K HA -0.185 4.107 4.320 -0.047 0.000 0.210 252 K C 1.941 178.462 176.600 -0.130 0.000 1.049 252 K CA 1.782 58.009 56.287 -0.100 0.000 0.927 252 K CB -0.265 32.204 32.500 -0.051 0.000 0.713 252 K HN 0.683 nan 8.250 nan 0.000 0.443 253 K N -0.809 119.498 120.400 -0.155 0.000 2.097 253 K HA -0.072 4.220 4.320 -0.047 0.000 0.205 253 K C 2.209 178.621 176.600 -0.313 0.000 1.050 253 K CA 1.237 57.442 56.287 -0.136 0.000 0.938 253 K CB -0.177 32.332 32.500 0.015 0.000 0.718 253 K HN 0.356 nan 8.250 nan 0.000 0.442 254 G N 1.244 109.578 108.800 -0.776 0.000 2.402 254 G HA2 -0.238 3.694 3.960 -0.047 0.000 0.216 254 G HA3 -0.238 3.694 3.960 -0.047 0.000 0.216 254 G C 1.427 176.126 174.900 -0.335 0.000 1.162 254 G CA 0.290 44.835 45.100 -0.925 0.000 0.777 254 G HN 0.181 nan 8.290 nan 0.000 0.539 255 Q N 0.268 119.916 119.800 -0.252 0.000 2.119 255 Q HA -0.080 4.232 4.340 -0.047 0.000 0.201 255 Q C 2.395 178.359 176.000 -0.061 0.000 0.972 255 Q CA 1.179 56.911 55.803 -0.119 0.000 0.847 255 Q CB -0.182 28.496 28.738 -0.100 0.000 0.903 255 Q HN 0.624 nan 8.270 nan 0.000 0.433 256 E N 0.613 120.775 120.200 -0.063 0.000 2.077 256 E HA -0.156 4.165 4.350 -0.047 0.000 0.193 256 E C 1.929 178.541 176.600 0.020 0.000 0.989 256 E CA 1.020 57.412 56.400 -0.013 0.000 0.800 256 E CB -0.054 29.640 29.700 -0.009 0.000 0.746 256 E HN 0.336 nan 8.360 nan 0.000 0.452 257 A N 1.435 124.269 122.820 0.023 0.000 1.898 257 A HA -0.148 4.143 4.320 -0.047 0.000 0.216 257 A C 2.132 179.769 177.584 0.089 0.000 1.181 257 A CA 0.839 52.923 52.037 0.080 0.000 0.620 257 A CB -0.560 18.523 19.000 0.139 0.000 0.819 257 A HN 0.270 nan 8.150 nan 0.000 0.442 258 L N 0.902 122.165 121.223 0.066 0.000 2.017 258 L HA -0.128 4.183 4.340 -0.047 0.000 0.208 258 L C 2.554 179.471 176.870 0.078 0.000 1.073 258 L CA 2.793 57.684 54.840 0.084 0.000 0.745 258 L CB -0.801 41.297 42.059 0.065 0.000 0.894 258 L HN 0.436 nan 8.230 nan 0.000 0.432 259 V N -2.384 117.566 119.914 0.061 0.000 2.970 259 V HA -0.002 4.090 4.120 -0.047 0.000 0.260 259 V C 2.523 178.748 176.094 0.219 0.000 1.100 259 V CA 1.196 63.545 62.300 0.082 0.000 1.122 259 V CB -1.300 30.550 31.823 0.045 0.000 0.721 259 V HN 0.389 nan 8.190 nan 0.000 0.483 260 A N 0.447 123.371 122.820 0.174 0.000 1.970 260 A HA 0.409 4.700 4.320 -0.047 0.000 0.216 260 A C 2.361 180.111 177.584 0.276 0.000 1.170 260 A CA 1.470 53.612 52.037 0.176 0.000 0.645 260 A CB -0.615 18.430 19.000 0.075 0.000 0.816 260 A HN 0.881 nan 8.150 nan 0.000 0.447 261 A N -1.372 121.586 122.820 0.231 0.000 2.021 261 A HA 0.343 4.635 4.320 -0.047 0.000 0.216 261 A C 1.205 178.923 177.584 0.223 0.000 1.163 261 A CA 0.855 53.025 52.037 0.222 0.000 0.676 261 A CB -0.009 19.094 19.000 0.172 0.000 0.818 261 A HN 0.440 nan 8.150 nan 0.000 0.453 262 R N -2.189 118.378 120.500 0.112 0.000 2.594 262 R HA 0.494 4.806 4.340 -0.047 0.000 0.265 262 R C -1.143 174.850 176.300 -0.512 0.000 1.070 262 R CA -0.002 55.967 56.100 -0.219 0.000 0.909 262 R CB 1.292 31.496 30.300 -0.159 0.000 1.243 262 R HN 0.097 nan 8.270 nan 0.000 0.455 263 A N 3.652 125.910 122.820 -0.937 0.000 3.033 263 A HA 0.190 4.482 4.320 -0.047 0.000 0.250 263 A C -0.316 176.964 177.584 -0.506 0.000 1.633 263 A CA -0.068 51.378 52.037 -0.986 0.000 1.290 263 A CB -0.271 18.100 19.000 -1.048 0.000 1.048 263 A HN 0.630 nan 8.150 nan 0.000 0.648 264 E N -0.139 119.838 120.200 -0.372 0.000 2.242 264 E HA 0.302 4.624 4.350 -0.047 0.000 0.275 264 E C -1.232 175.216 176.600 -0.253 0.000 1.002 264 E CA -0.613 55.650 56.400 -0.229 0.000 0.841 264 E CB 0.888 30.506 29.700 -0.137 0.000 1.109 264 E HN 0.552 nan 8.360 nan 0.000 0.394 265 Y N 2.626 122.893 120.300 -0.056 0.000 2.496 265 Y HA 0.083 4.604 4.550 -0.048 0.000 0.334 265 Y C -1.692 174.192 175.900 -0.027 0.000 1.080 265 Y CA -1.820 56.268 58.100 -0.019 0.000 1.355 265 Y CB -0.013 38.482 38.460 0.058 0.000 1.193 265 Y HN 0.257 nan 8.280 nan 0.000 0.523 266 P HA 0.068 nan 4.420 nan 0.000 0.274 266 P C 0.040 177.350 177.300 0.017 0.000 1.231 266 P CA -0.051 63.067 63.100 0.029 0.000 0.790 266 P CB 1.421 33.128 31.700 0.011 0.000 0.951 267 L N 0.142 121.338 121.223 -0.044 0.000 2.664 267 L HA 0.223 4.535 4.340 -0.047 0.000 0.233 267 L C 1.427 178.259 176.870 -0.063 0.000 1.113 267 L CA 0.026 54.798 54.840 -0.114 0.000 0.896 267 L CB -0.162 41.796 42.059 -0.168 0.000 1.163 267 L HN 0.279 nan 8.230 nan 0.000 0.497 268 R N 0.330 120.806 120.500 -0.039 0.000 2.491 268 R HA 0.222 4.534 4.340 -0.047 0.000 0.283 268 R C 1.157 177.457 176.300 0.000 0.000 1.072 268 R CA 0.282 56.366 56.100 -0.027 0.000 1.048 268 R CB 1.196 31.474 30.300 -0.037 0.000 0.983 268 R HN 0.060 nan 8.270 nan 0.000 0.450 269 A N 2.467 125.292 122.820 0.007 0.000 2.066 269 A HA -0.127 4.164 4.320 -0.047 0.000 0.218 269 A C 0.916 178.509 177.584 0.016 0.000 1.157 269 A CA 1.289 53.340 52.037 0.024 0.000 0.670 269 A CB -0.108 18.906 19.000 0.022 0.000 0.804 269 A HN 0.818 nan 8.150 nan 0.000 0.453 270 D N -0.737 119.665 120.400 0.004 0.000 2.395 270 D HA 0.233 4.845 4.640 -0.047 0.000 0.226 270 D C -0.206 176.093 176.300 -0.001 0.000 1.146 270 D CA -0.093 53.908 54.000 0.001 0.000 0.830 270 D CB -0.247 40.551 40.800 -0.005 0.000 0.958 270 D HN 0.076 nan 8.370 nan 0.000 0.501 271 V N 0.354 120.269 119.914 0.002 0.000 2.540 271 V HA 0.425 4.517 4.120 -0.047 0.000 0.302 271 V C -0.180 175.921 176.094 0.011 0.000 1.035 271 V CA -1.027 61.272 62.300 -0.000 0.000 0.873 271 V CB 2.213 34.029 31.823 -0.011 0.000 0.992 271 V HN -0.049 nan 8.190 nan 0.000 0.428 272 V N 3.106 123.026 119.914 0.010 0.000 2.459 272 V HA 0.462 4.554 4.120 -0.047 0.000 0.295 272 V C 0.342 176.444 176.094 0.013 0.000 1.029 272 V CA -0.394 61.914 62.300 0.014 0.000 0.874 272 V CB 1.973 33.804 31.823 0.014 0.000 0.985 272 V HN 0.904 nan 8.190 nan 0.000 0.438 273 S N 6.101 121.808 115.700 0.012 0.000 2.545 273 S HA 0.348 4.790 4.470 -0.047 0.000 0.275 273 S C -1.023 173.598 174.600 0.036 0.000 1.299 273 S CA -1.119 57.100 58.200 0.032 0.000 1.048 273 S CB 1.239 64.435 63.200 -0.007 0.000 0.938 273 S HN 0.679 nan 8.310 nan 0.000 0.496 274 P HA 0.032 nan 4.420 nan 0.000 0.229 274 P C 0.751 177.973 177.300 -0.130 0.000 1.160 274 P CA 0.779 63.832 63.100 -0.078 0.000 0.777 274 P CB -0.095 31.507 31.700 -0.163 0.000 0.814 275 F N 0.828 120.754 119.950 -0.039 0.000 2.699 275 F HA 0.014 4.512 4.527 -0.048 0.000 0.298 275 F C 0.704 176.533 175.800 0.047 0.000 1.154 275 F CA 0.526 58.522 58.000 -0.006 0.000 1.457 275 F CB -0.788 38.169 39.000 -0.072 0.000 1.106 275 F HN -0.022 nan 8.300 nan 0.000 0.585 276 N N -0.121 118.660 118.700 0.135 0.000 2.861 276 N HA -0.188 4.523 4.740 -0.047 0.000 0.247 276 N C -0.559 175.003 175.510 0.088 0.000 1.117 276 N CA 0.274 53.409 53.050 0.143 0.000 0.703 276 N CB -2.114 36.513 38.487 0.233 0.000 1.052 276 N HN 0.268 nan 8.380 nan 0.000 0.555 277 L N 1.138 122.271 121.223 -0.150 0.000 2.439 277 L HA 0.126 4.438 4.340 -0.047 0.000 0.269 277 L C 1.534 178.381 176.870 -0.038 0.000 1.179 277 L CA -0.253 54.393 54.840 -0.323 0.000 0.828 277 L CB 0.430 42.106 42.059 -0.638 0.000 1.106 277 L HN 0.219 nan 8.230 nan 0.000 0.467 278 E N 2.965 123.197 120.200 0.055 0.000 2.392 278 E HA 0.260 4.581 4.350 -0.047 0.000 0.259 278 E C -2.483 174.184 176.600 0.112 0.000 1.108 278 E CA -1.937 54.492 56.400 0.048 0.000 0.916 278 E CB 0.091 29.757 29.700 -0.057 0.000 0.989 278 E HN 0.274 nan 8.360 nan 0.000 0.432 279 P HA -0.090 nan 4.420 nan 0.000 0.266 279 P C -0.272 177.058 177.300 0.050 0.000 1.195 279 P CA 0.027 63.176 63.100 0.082 0.000 0.768 279 P CB 0.151 31.870 31.700 0.031 0.000 0.838 280 Y N 3.544 123.849 120.300 0.009 0.000 2.139 280 Y HA -0.366 4.156 4.550 -0.046 0.000 0.282 280 Y C 2.446 178.266 175.900 -0.133 0.000 1.179 280 Y CA 2.959 60.998 58.100 -0.102 0.000 1.161 280 Y CB -1.040 37.418 38.460 -0.003 0.000 0.970 280 Y HN 0.457 nan 8.280 nan 0.000 0.511 281 E N 0.995 121.066 120.200 -0.214 0.000 2.204 281 E HA -0.193 4.129 4.350 -0.047 0.000 0.195 281 E C 1.936 178.353 176.600 -0.306 0.000 0.990 281 E CA 1.671 57.896 56.400 -0.292 0.000 0.821 281 E CB -0.770 28.886 29.700 -0.075 0.000 0.750 281 E HN 0.715 nan 8.360 nan 0.000 0.477 282 K N -0.429 119.816 120.400 -0.258 0.000 2.288 282 K HA 0.133 4.425 4.320 -0.047 0.000 0.201 282 K C 2.220 178.619 176.600 -0.336 0.000 1.048 282 K CA 0.820 56.956 56.287 -0.250 0.000 0.956 282 K CB -0.083 32.301 32.500 -0.194 0.000 0.746 282 K HN 0.358 nan 8.250 nan 0.000 0.461 283 L N 0.974 121.930 121.223 -0.444 0.000 2.141 283 L HA -0.113 4.199 4.340 -0.047 0.000 0.209 283 L C 0.207 176.880 176.870 -0.329 0.000 1.094 283 L CA 0.816 55.386 54.840 -0.450 0.000 0.763 283 L CB -0.537 41.187 42.059 -0.559 0.000 0.908 283 L HN 0.259 nan 8.230 nan 0.000 0.437 284 E N -0.512 119.479 120.200 -0.349 0.000 2.320 284 E HA -0.203 4.119 4.350 -0.047 0.000 0.234 284 E C 0.240 176.731 176.600 -0.181 0.000 1.183 284 E CA 0.041 56.291 56.400 -0.250 0.000 0.713 284 E CB -1.184 28.381 29.700 -0.226 0.000 1.226 284 E HN 0.522 nan 8.360 nan 0.000 0.382 285 A N 1.473 124.168 122.820 -0.209 0.000 2.445 285 A HA 0.413 4.704 4.320 -0.047 0.000 0.242 285 A C -1.544 176.023 177.584 -0.028 0.000 1.075 285 A CA -0.846 51.132 52.037 -0.098 0.000 0.777 285 A CB 0.215 19.182 19.000 -0.056 0.000 1.013 285 A HN 0.096 nan 8.150 nan 0.000 0.493 286 P HA 0.267 nan 4.420 nan 0.000 0.276 286 P C -0.723 176.609 177.300 0.054 0.000 1.244 286 P CA -0.228 62.879 63.100 0.012 0.000 0.801 286 P CB 0.822 32.519 31.700 -0.004 0.000 1.006 287 V N 2.701 122.641 119.914 0.043 0.000 2.406 287 V HA 0.221 4.313 4.120 -0.047 0.000 0.272 287 V C 0.463 176.584 176.094 0.045 0.000 1.043 287 V CA -0.151 62.183 62.300 0.056 0.000 0.915 287 V CB 1.113 32.958 31.823 0.036 0.000 0.988 287 V HN 0.275 nan 8.190 nan 0.000 0.466 288 V N 3.978 123.930 119.914 0.064 0.000 2.709 288 V HA 0.477 4.569 4.120 -0.047 0.000 0.308 288 V C 0.244 176.372 176.094 0.057 0.000 1.062 288 V CA -0.704 61.624 62.300 0.047 0.000 0.901 288 V CB 2.415 34.263 31.823 0.041 0.000 1.003 288 V HN 0.944 nan 8.190 nan 0.000 0.425 289 S N 3.364 119.090 115.700 0.043 0.000 2.576 289 S HA 0.562 5.004 4.470 -0.047 0.000 0.272 289 S C 0.402 175.033 174.600 0.052 0.000 1.352 289 S CA 0.128 58.358 58.200 0.050 0.000 1.021 289 S CB 0.954 64.177 63.200 0.038 0.000 0.887 289 S HN 1.638 nan 8.310 nan 0.000 0.542 290 A N 2.319 125.175 122.820 0.060 0.000 2.462 290 A HA 0.444 4.736 4.320 -0.047 0.000 0.243 290 A C 0.767 178.364 177.584 0.022 0.000 1.076 290 A CA -0.349 51.713 52.037 0.041 0.000 0.773 290 A CB -0.551 18.471 19.000 0.037 0.000 1.010 290 A HN 0.887 nan 8.150 nan 0.000 0.493 291 T N 2.411 116.970 114.554 0.007 0.000 2.853 291 T HA 0.407 4.729 4.350 -0.047 0.000 0.298 291 T C 0.901 175.602 174.700 0.002 0.000 0.978 291 T CA 0.760 62.862 62.100 0.004 0.000 1.152 291 T CB 0.069 68.936 68.868 -0.001 0.000 0.914 291 T HN 0.944 nan 8.240 nan 0.000 0.539 292 T N 0.032 114.592 114.554 0.010 0.000 2.936 292 T HA 0.656 4.977 4.350 -0.047 0.000 0.282 292 T C 1.667 176.375 174.700 0.014 0.000 1.003 292 T CA -0.517 61.591 62.100 0.014 0.000 1.005 292 T CB 1.310 70.190 68.868 0.020 0.000 1.097 292 T HN 0.426 nan 8.240 nan 0.000 0.532 293 A N 0.443 123.273 122.820 0.016 0.000 1.933 293 A HA 0.062 4.354 4.320 -0.047 0.000 0.218 293 A C 2.801 180.398 177.584 0.020 0.000 1.175 293 A CA 2.395 54.443 52.037 0.018 0.000 0.628 293 A CB -1.827 17.185 19.000 0.019 0.000 0.814 293 A HN 1.190 nan 8.150 nan 0.000 0.444 294 Q N -0.092 119.720 119.800 0.020 0.000 2.084 294 Q HA -0.263 4.049 4.340 -0.047 0.000 0.202 294 Q C 1.721 177.733 176.000 0.020 0.000 0.978 294 Q CA 1.966 57.781 55.803 0.020 0.000 0.844 294 Q CB -1.007 27.743 28.738 0.019 0.000 0.898 294 Q HN 0.760 nan 8.270 nan 0.000 0.426 295 D N 0.265 120.676 120.400 0.019 0.000 2.104 295 D HA -0.119 4.493 4.640 -0.047 0.000 0.194 295 D C 2.326 178.639 176.300 0.022 0.000 0.994 295 D CA 2.536 56.546 54.000 0.017 0.000 0.830 295 D CB -0.326 40.481 40.800 0.013 0.000 0.959 295 D HN 0.662 nan 8.370 nan 0.000 0.452 296 K N 1.540 121.954 120.400 0.024 0.000 2.009 296 K HA -0.207 4.085 4.320 -0.047 0.000 0.210 296 K C 2.097 178.720 176.600 0.039 0.000 1.049 296 K CA 1.762 58.069 56.287 0.034 0.000 0.929 296 K CB -1.167 31.352 32.500 0.033 0.000 0.714 296 K HN 0.320 nan 8.250 nan 0.000 0.440 297 E N -0.992 119.228 120.200 0.033 0.000 2.070 297 E HA -0.229 4.092 4.350 -0.047 0.000 0.197 297 E C 2.472 179.093 176.600 0.035 0.000 1.004 297 E CA 1.573 57.993 56.400 0.033 0.000 0.805 297 E CB -0.457 29.259 29.700 0.027 0.000 0.744 297 E HN 0.896 nan 8.360 nan 0.000 0.451 298 H N 0.406 119.494 119.070 0.031 0.000 2.387 298 H HA 0.187 4.715 4.556 -0.047 0.000 0.299 298 H C 2.135 177.486 175.328 0.039 0.000 1.090 298 H CA 1.712 57.779 56.048 0.031 0.000 1.332 298 H CB -0.627 29.149 29.762 0.024 0.000 1.386 298 H HN 0.311 nan 8.280 nan 0.000 0.516 299 A N 0.411 123.256 122.820 0.042 0.000 1.897 299 A HA 0.079 4.371 4.320 -0.047 0.000 0.215 299 A C 2.576 180.209 177.584 0.081 0.000 1.181 299 A CA 1.278 53.349 52.037 0.056 0.000 0.620 299 A CB -0.486 18.543 19.000 0.048 0.000 0.821 299 A HN 0.625 nan 8.150 nan 0.000 0.443 300 I N 0.207 120.824 120.570 0.077 0.000 2.194 300 I HA -0.324 3.818 4.170 -0.047 0.000 0.246 300 I C 3.099 179.259 176.117 0.071 0.000 1.093 300 I CA 1.939 63.288 61.300 0.082 0.000 1.355 300 I CB -0.265 37.774 38.000 0.065 0.000 1.046 300 I HN 0.448 nan 8.210 nan 0.000 0.413 301 K N 0.821 121.255 120.400 0.057 0.000 2.097 301 K HA -0.087 4.204 4.320 -0.047 0.000 0.205 301 K C 1.852 178.485 176.600 0.055 0.000 1.050 301 K CA 1.299 57.615 56.287 0.048 0.000 0.938 301 K CB -1.207 31.316 32.500 0.038 0.000 0.718 301 K HN 0.335 nan 8.250 nan 0.000 0.442 302 L N -0.162 121.099 121.223 0.064 0.000 2.046 302 L HA -0.113 4.198 4.340 -0.047 0.000 0.208 302 L C 2.721 179.646 176.870 0.091 0.000 1.077 302 L CA 1.367 56.251 54.840 0.072 0.000 0.747 302 L CB -0.454 41.651 42.059 0.077 0.000 0.896 302 L HN 0.312 nan 8.230 nan 0.000 0.432 303 I N 0.180 120.820 120.570 0.118 0.000 2.286 303 I HA -0.261 3.881 4.170 -0.047 0.000 0.248 303 I C 3.101 179.271 176.117 0.089 0.000 1.115 303 I CA 1.594 62.980 61.300 0.142 0.000 1.392 303 I CB -0.645 37.472 38.000 0.196 0.000 1.065 303 I HN 0.330 nan 8.210 nan 0.000 0.418 304 E N 0.935 121.176 120.200 0.069 0.000 2.047 304 E HA -0.285 4.037 4.350 -0.047 0.000 0.191 304 E C 2.019 178.642 176.600 0.038 0.000 0.987 304 E CA 1.374 57.802 56.400 0.047 0.000 0.799 304 E CB -0.815 28.909 29.700 0.040 0.000 0.752 304 E HN 0.673 nan 8.360 nan 0.000 0.449 305 E N -0.201 120.023 120.200 0.041 0.000 2.130 305 E HA -0.098 4.223 4.350 -0.047 0.000 0.196 305 E C 2.149 178.768 176.600 0.031 0.000 0.998 305 E CA 1.101 57.521 56.400 0.033 0.000 0.806 305 E CB -0.252 29.469 29.700 0.036 0.000 0.738 305 E HN 0.486 nan 8.360 nan 0.000 0.459 306 A N -0.266 122.577 122.820 0.038 0.000 2.206 306 A HA 0.179 4.470 4.320 -0.047 0.000 0.211 306 A C 1.770 179.364 177.584 0.016 0.000 1.158 306 A CA 1.056 53.110 52.037 0.027 0.000 0.761 306 A CB -0.462 18.559 19.000 0.035 0.000 0.801 306 A HN 0.534 nan 8.150 nan 0.000 0.473 307 G N -3.434 105.379 108.800 0.021 0.000 2.157 307 G HA2 0.252 4.184 3.960 -0.047 0.000 0.248 307 G HA3 0.252 4.184 3.960 -0.047 0.000 0.248 307 G C 0.796 175.706 174.900 0.017 0.000 0.979 307 G CA 0.629 45.737 45.100 0.014 0.000 0.650 307 G HN 2.315 nan 8.290 nan 0.000 0.529 308 L N 0.000 121.242 121.223 0.031 0.000 2.949 308 L HA 0.000 4.312 4.340 -0.047 0.000 0.249 308 L CA 0.000 54.864 54.840 0.040 0.000 0.813 308 L CB 0.000 42.066 42.059 0.012 0.000 0.961 308 L HN 0.000 nan 8.230 nan 0.000 0.502