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 2vdm_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGAE LVKPGASVKL ScTASGFNIK DTYVHWVKQR PEQGLEWIGR DATA SEQUENCE IDPANGYTKY DPKFQGKATI TADTSSNTAY LQLSSLTSED TAVYYcVRPL DATA SEQUENCE YDYYAMDYWG QGTSVTVSSA KTTAPSVYPL APVCXXTTGS SVTLGcLVKG DATA SEQUENCE YFPEPVTLTW NSGSLSSGVH TFPAVLQSDL YTLSSSVTVT SSTWPSQSIT DATA SEQUENCE cNVAHPASST KVDKKIEPRG P 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.561 176.600 -0.064 0.000 1.382 1 E CA 0.000 56.379 56.400 -0.034 0.000 0.976 1 E CB 0.000 29.688 29.700 -0.021 0.000 0.812 2 V N 4.068 123.867 119.914 -0.191 0.000 2.529 2 V HA 0.119 4.239 4.120 -0.000 0.000 0.292 2 V C 0.167 176.077 176.094 -0.307 0.000 1.028 2 V CA 0.917 63.018 62.300 -0.331 0.000 1.074 2 V CB 1.100 32.374 31.823 -0.914 0.000 0.958 2 V HN 0.620 nan 8.190 nan 0.000 0.481 3 Q N 4.147 123.932 119.800 -0.026 0.000 2.295 3 Q HA 0.505 4.845 4.340 -0.000 0.000 0.268 3 Q C -2.078 174.009 176.000 0.145 0.000 1.010 3 Q CA -0.821 54.989 55.803 0.012 0.000 0.856 3 Q CB 1.904 30.648 28.738 0.010 0.000 1.349 3 Q HN 0.608 nan 8.270 nan 0.000 0.412 4 L N 3.366 124.646 121.223 0.096 0.000 2.280 4 L HA 0.419 4.759 4.340 -0.000 0.000 0.287 4 L C -0.586 176.311 176.870 0.045 0.000 1.023 4 L CA -0.005 54.887 54.840 0.087 0.000 0.819 4 L CB 1.584 43.677 42.059 0.058 0.000 1.212 4 L HN 0.528 nan 8.230 nan 0.000 0.420 5 Q N 3.527 123.335 119.800 0.013 0.000 2.368 5 Q HA 0.427 4.767 4.340 -0.000 0.000 0.256 5 Q C -0.827 175.181 176.000 0.014 0.000 0.980 5 Q CA -0.359 55.453 55.803 0.014 0.000 0.887 5 Q CB 1.605 30.341 28.738 -0.003 0.000 1.221 5 Q HN 0.526 nan 8.270 nan 0.000 0.458 6 Q N 0.822 120.648 119.800 0.043 0.000 2.214 6 Q HA 0.378 4.718 4.340 -0.000 0.000 0.251 6 Q C -0.073 175.967 176.000 0.066 0.000 0.936 6 Q CA -0.611 55.235 55.803 0.072 0.000 0.894 6 Q CB 1.489 30.294 28.738 0.112 0.000 1.252 6 Q HN 0.677 nan 8.270 nan 0.000 0.448 7 S N 0.059 115.807 115.700 0.080 0.000 2.600 7 S HA 0.393 4.863 4.470 -0.000 0.000 0.265 7 S C 0.554 175.187 174.600 0.054 0.000 1.325 7 S CA -0.540 57.696 58.200 0.060 0.000 1.002 7 S CB 0.663 63.902 63.200 0.066 0.000 0.921 7 S HN 0.708 nan 8.310 nan 0.000 0.554 8 G N -0.103 108.720 108.800 0.038 0.000 2.653 8 G HA2 0.501 4.461 3.960 -0.000 0.000 0.265 8 G HA3 0.501 4.461 3.960 -0.000 0.000 0.265 8 G C 0.251 175.169 174.900 0.030 0.000 1.237 8 G CA -0.534 44.583 45.100 0.029 0.000 0.946 8 G HN 1.248 nan 8.290 nan 0.000 0.522 9 A N -0.455 122.378 122.820 0.022 0.000 2.483 9 A HA 0.453 4.773 4.320 -0.000 0.000 0.238 9 A C 0.276 177.875 177.584 0.024 0.000 1.070 9 A CA 0.232 52.283 52.037 0.024 0.000 0.770 9 A CB 0.208 19.214 19.000 0.011 0.000 1.008 9 A HN 0.516 nan 8.150 nan 0.000 0.497 10 E N 0.685 120.906 120.200 0.035 0.000 2.199 10 E HA 0.392 4.742 4.350 -0.000 0.000 0.265 10 E C -1.647 174.982 176.600 0.048 0.000 0.882 10 E CA -0.720 55.700 56.400 0.034 0.000 0.759 10 E CB 1.973 31.689 29.700 0.026 0.000 1.148 10 E HN 0.441 nan 8.360 nan 0.000 0.412 11 L N 4.570 125.822 121.223 0.048 0.000 2.295 11 L HA 0.317 4.657 4.340 -0.000 0.000 0.281 11 L C -0.833 176.088 176.870 0.084 0.000 1.018 11 L CA -0.825 54.064 54.840 0.080 0.000 0.841 11 L CB 0.962 43.066 42.059 0.075 0.000 1.218 11 L HN 0.306 nan 8.230 nan 0.000 0.424 12 V N 1.823 121.789 119.914 0.087 0.000 2.960 12 V HA 0.676 4.796 4.120 -0.000 0.000 0.315 12 V C -0.290 175.845 176.094 0.068 0.000 1.087 12 V CA -1.024 61.313 62.300 0.062 0.000 0.982 12 V CB 1.809 33.653 31.823 0.035 0.000 1.039 12 V HN 0.631 nan 8.190 nan 0.000 0.437 13 K N 2.696 123.122 120.400 0.045 0.000 2.110 13 K HA 0.515 4.835 4.320 -0.000 0.000 0.263 13 K C -2.660 173.952 176.600 0.020 0.000 0.975 13 K CA -1.805 54.502 56.287 0.033 0.000 0.895 13 K CB 1.527 34.040 32.500 0.022 0.000 1.060 13 K HN 0.569 nan 8.250 nan 0.000 0.448 14 P HA -0.082 nan 4.420 nan 0.000 0.266 14 P C 0.669 177.968 177.300 -0.001 0.000 1.195 14 P CA 0.684 63.788 63.100 0.008 0.000 0.768 14 P CB 0.645 32.346 31.700 0.000 0.000 0.838 15 G N 1.108 109.906 108.800 -0.003 0.000 2.284 15 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.247 15 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.247 15 G C 0.511 175.403 174.900 -0.012 0.000 1.012 15 G CA 0.306 45.401 45.100 -0.009 0.000 0.618 15 G HN 0.885 nan 8.290 nan 0.000 0.521 16 A N -0.091 122.724 122.820 -0.009 0.000 2.251 16 A HA 0.822 5.142 4.320 -0.000 0.000 0.278 16 A C 0.748 178.318 177.584 -0.022 0.000 1.206 16 A CA 1.104 53.133 52.037 -0.014 0.000 0.822 16 A CB 0.515 19.511 19.000 -0.007 0.000 1.187 16 A HN 1.197 nan 8.150 nan 0.000 0.504 17 S N -2.252 113.429 115.700 -0.031 0.000 2.638 17 S HA 0.682 5.152 4.470 -0.000 0.000 0.302 17 S C -0.918 173.650 174.600 -0.054 0.000 1.096 17 S CA -0.496 57.675 58.200 -0.048 0.000 0.953 17 S CB 1.672 64.839 63.200 -0.056 0.000 1.107 17 S HN 1.248 nan 8.310 nan 0.000 0.503 18 V N 1.141 121.007 119.914 -0.081 0.000 2.971 18 V HA 0.676 4.796 4.120 -0.000 0.000 0.309 18 V C -1.709 174.307 176.094 -0.131 0.000 1.130 18 V CA -0.692 61.554 62.300 -0.090 0.000 0.964 18 V CB 2.134 33.904 31.823 -0.088 0.000 1.029 18 V HN 0.848 nan 8.190 nan 0.000 0.427 19 K N 5.850 126.186 120.400 -0.107 0.000 2.559 19 K HA 0.608 4.928 4.320 -0.000 0.000 0.249 19 K C -1.320 175.240 176.600 -0.067 0.000 0.958 19 K CA -0.575 55.647 56.287 -0.108 0.000 0.901 19 K CB 1.187 33.640 32.500 -0.078 0.000 1.124 19 K HN 0.704 nan 8.250 nan 0.000 0.437 20 L N 2.266 123.391 121.223 -0.164 0.000 2.421 20 L HA 0.451 4.791 4.340 -0.000 0.000 0.263 20 L C 0.376 177.270 176.870 0.040 0.000 1.122 20 L CA -0.605 54.171 54.840 -0.106 0.000 0.804 20 L CB 1.534 43.435 42.059 -0.263 0.000 1.150 20 L HN 0.680 nan 8.230 nan 0.000 0.457 21 S N 0.184 115.976 115.700 0.153 0.000 2.599 21 S HA 0.647 5.117 4.470 -0.000 0.000 0.287 21 S C -0.984 173.721 174.600 0.175 0.000 1.105 21 S CA -0.808 57.451 58.200 0.097 0.000 0.899 21 S CB 2.026 65.235 63.200 0.015 0.000 1.100 21 S HN 0.772 nan 8.310 nan 0.000 0.482 22 c N 2.695 121.302 118.600 0.013 0.000 2.679 22 c HA 0.690 5.260 4.570 -0.000 0.000 0.354 22 c C -0.564 173.439 174.090 -0.145 0.000 1.067 22 c CA 0.005 56.307 56.329 -0.045 0.000 1.317 22 c CB -0.222 42.178 42.510 -0.184 0.000 1.843 22 c HN 0.959 nan 8.230 nan 0.000 0.459 23 T N 5.013 119.494 114.554 -0.122 0.000 2.771 23 T HA 0.648 4.998 4.350 -0.000 0.000 0.281 23 T C 0.453 175.040 174.700 -0.188 0.000 0.982 23 T CA 0.036 62.040 62.100 -0.161 0.000 0.978 23 T CB 1.398 70.192 68.868 -0.123 0.000 0.930 23 T HN 1.109 nan 8.240 nan 0.000 0.447 24 A N 2.906 125.520 122.820 -0.344 0.000 2.462 24 A HA 0.572 4.892 4.320 -0.000 0.000 0.243 24 A C 0.498 177.781 177.584 -0.502 0.000 1.076 24 A CA -0.315 51.298 52.037 -0.706 0.000 0.773 24 A CB 0.270 18.422 19.000 -1.415 0.000 1.010 24 A HN 0.690 nan 8.150 nan 0.000 0.493 25 S N 0.865 116.352 115.700 -0.356 0.000 2.619 25 S HA 0.552 5.022 4.470 -0.000 0.000 0.280 25 S C 0.489 175.099 174.600 0.016 0.000 1.150 25 S CA 0.617 58.735 58.200 -0.137 0.000 0.978 25 S CB 0.652 63.824 63.200 -0.047 0.000 1.041 25 S HN 2.597 nan 8.310 nan 0.000 0.485 26 G N 3.169 111.964 108.800 -0.010 0.000 2.148 26 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.254 26 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.254 26 G C -0.145 174.875 174.900 0.199 0.000 0.981 26 G CA 0.973 46.116 45.100 0.073 0.000 0.670 26 G HN 1.817 nan 8.290 nan 0.000 0.528 27 F N -2.437 117.464 119.950 -0.081 0.000 2.807 27 F HA 0.708 5.235 4.527 0.000 0.000 0.316 27 F C -1.122 174.636 175.800 -0.070 0.000 1.162 27 F CA -2.118 55.837 58.000 -0.075 0.000 0.910 27 F CB 0.248 39.191 39.000 -0.094 0.000 1.314 27 F HN -0.082 nan 8.300 nan 0.000 0.454 28 N N 1.515 120.183 118.700 -0.054 0.000 2.438 28 N HA 0.369 5.109 4.740 -0.000 0.000 0.282 28 N C 0.611 176.062 175.510 -0.098 0.000 1.037 28 N CA -0.546 52.406 53.050 -0.164 0.000 0.942 28 N CB 1.777 40.233 38.487 -0.053 0.000 1.136 28 N HN 0.837 nan 8.380 nan 0.000 0.481 29 I N 2.403 122.838 120.570 -0.225 0.000 2.567 29 I HA -0.225 3.945 4.170 -0.000 0.000 0.257 29 I C 1.882 177.996 176.117 -0.004 0.000 1.184 29 I CA 1.416 62.658 61.300 -0.096 0.000 1.451 29 I CB 0.057 37.968 38.000 -0.148 0.000 1.089 29 I HN 0.581 nan 8.210 nan 0.000 0.441 30 K N -1.067 119.313 120.400 -0.032 0.000 2.525 30 K HA -0.037 4.283 4.320 -0.000 0.000 0.192 30 K C 1.111 177.675 176.600 -0.060 0.000 1.029 30 K CA 0.775 57.032 56.287 -0.050 0.000 1.029 30 K CB -0.229 32.236 32.500 -0.059 0.000 0.814 30 K HN 0.179 nan 8.250 nan 0.000 0.503 31 D N 1.877 122.277 120.400 0.000 0.000 2.178 31 D HA -0.082 4.558 4.640 -0.000 0.000 0.201 31 D C 0.912 177.128 176.300 -0.140 0.000 0.980 31 D CA 1.577 55.563 54.000 -0.022 0.000 0.842 31 D CB 0.209 41.057 40.800 0.080 0.000 0.948 31 D HN 0.571 nan 8.370 nan 0.000 0.472 32 T N -3.803 110.662 114.554 -0.149 0.000 2.762 32 T HA 0.354 4.704 4.350 -0.000 0.000 0.301 32 T C -0.434 174.130 174.700 -0.225 0.000 1.299 32 T CA -0.947 60.985 62.100 -0.279 0.000 1.005 32 T CB 0.625 69.385 68.868 -0.181 0.000 1.377 32 T HN -0.063 nan 8.240 nan 0.000 0.504 33 Y N 0.135 120.312 120.300 -0.206 0.000 2.805 33 Y HA 0.389 4.939 4.550 -0.000 0.000 0.337 33 Y C 0.559 176.362 175.900 -0.161 0.000 1.252 33 Y CA -0.266 57.713 58.100 -0.201 0.000 1.515 33 Y CB 0.478 38.804 38.460 -0.223 0.000 1.305 33 Y HN 0.401 nan 8.280 nan 0.000 0.600 34 V N 4.180 124.073 119.914 -0.034 0.000 2.487 34 V HA 0.273 4.393 4.120 -0.000 0.000 0.298 34 V C -0.170 175.781 176.094 -0.238 0.000 1.028 34 V CA -0.956 61.282 62.300 -0.103 0.000 0.860 34 V CB 1.136 32.890 31.823 -0.115 0.000 0.991 34 V HN 0.749 nan 8.190 nan 0.000 0.427 35 H N 2.057 121.008 119.070 -0.198 0.000 2.595 35 H HA 0.457 5.013 4.556 -0.000 0.000 0.346 35 H C -1.501 173.603 175.328 -0.373 0.000 1.181 35 H CA -0.586 55.371 56.048 -0.151 0.000 1.242 35 H CB 2.168 31.941 29.762 0.019 0.000 1.652 35 H HN 0.581 nan 8.280 nan 0.000 0.548 36 W N 0.754 122.004 121.300 -0.083 0.000 2.739 36 W HA 0.453 5.113 4.660 -0.000 0.000 0.331 36 W C -0.989 175.464 176.519 -0.110 0.000 1.049 36 W CA -0.465 56.829 57.345 -0.084 0.000 1.234 36 W CB 1.731 31.123 29.460 -0.113 0.000 1.404 36 W HN 0.148 nan 8.180 nan 0.000 0.477 37 V N 3.167 123.255 119.914 0.290 0.000 2.735 37 V HA 0.462 4.582 4.120 -0.000 0.000 0.310 37 V C -0.445 175.861 176.094 0.354 0.000 1.061 37 V CA -1.532 60.935 62.300 0.277 0.000 0.913 37 V CB 1.907 33.926 31.823 0.326 0.000 1.005 37 V HN 0.395 nan 8.190 nan 0.000 0.428 38 K N 3.071 123.588 120.400 0.194 0.000 2.182 38 K HA 0.594 4.914 4.320 -0.000 0.000 0.262 38 K C -0.862 175.800 176.600 0.103 0.000 0.957 38 K CA -0.503 55.790 56.287 0.010 0.000 0.842 38 K CB 1.626 34.117 32.500 -0.015 0.000 1.099 38 K HN 0.798 nan 8.250 nan 0.000 0.438 39 Q N 3.755 123.584 119.800 0.049 0.000 2.356 39 Q HA 0.421 4.761 4.340 -0.000 0.000 0.270 39 Q C -1.383 174.636 176.000 0.032 0.000 1.058 39 Q CA -0.819 55.056 55.803 0.119 0.000 0.802 39 Q CB 1.712 30.616 28.738 0.276 0.000 1.303 39 Q HN 0.599 nan 8.270 nan 0.000 0.444 40 R N 2.892 123.425 120.500 0.055 0.000 2.740 40 R HA 0.327 4.667 4.340 -0.000 0.000 0.273 40 R C -2.093 174.240 176.300 0.055 0.000 0.998 40 R CA -1.866 54.261 56.100 0.046 0.000 0.900 40 R CB 1.609 31.938 30.300 0.047 0.000 1.223 40 R HN 0.443 nan 8.270 nan 0.000 0.466 41 P HA -0.181 nan 4.420 nan 0.000 0.216 41 P C 0.719 178.046 177.300 0.045 0.000 1.153 41 P CA 1.218 64.347 63.100 0.049 0.000 0.848 41 P CB 0.401 32.132 31.700 0.052 0.000 0.787 42 E N -0.690 119.537 120.200 0.046 0.000 2.042 42 E HA -0.153 4.197 4.350 -0.000 0.000 0.189 42 E C 1.912 178.539 176.600 0.045 0.000 0.974 42 E CA 0.757 57.182 56.400 0.042 0.000 0.806 42 E CB -0.111 29.613 29.700 0.040 0.000 0.769 42 E HN 0.054 nan 8.360 nan 0.000 0.451 43 Q N -0.209 119.623 119.800 0.054 0.000 2.269 43 Q HA 0.189 4.529 4.340 -0.000 0.000 0.201 43 Q C 0.818 176.861 176.000 0.073 0.000 0.946 43 Q CA 0.738 56.579 55.803 0.063 0.000 0.877 43 Q CB 0.733 29.515 28.738 0.073 0.000 0.963 43 Q HN 0.421 nan 8.270 nan 0.000 0.472 44 G N -0.145 108.698 108.800 0.070 0.000 2.527 44 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.227 44 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.227 44 G C -0.992 173.968 174.900 0.100 0.000 1.291 44 G CA -0.583 44.560 45.100 0.072 0.000 0.904 44 G HN 0.137 nan 8.290 nan 0.000 0.577 45 L N 1.161 122.449 121.223 0.108 0.000 2.290 45 L HA 0.583 4.923 4.340 -0.000 0.000 0.284 45 L C 0.382 177.369 176.870 0.195 0.000 1.078 45 L CA -0.189 54.744 54.840 0.155 0.000 0.815 45 L CB 1.195 43.342 42.059 0.147 0.000 1.162 45 L HN 0.578 nan 8.230 nan 0.000 0.435 46 E N 2.268 122.606 120.200 0.231 0.000 2.234 46 E HA 0.159 4.509 4.350 -0.000 0.000 0.266 46 E C -1.567 175.196 176.600 0.272 0.000 0.877 46 E CA -0.740 55.832 56.400 0.287 0.000 0.758 46 E CB 2.186 32.106 29.700 0.366 0.000 1.170 46 E HN 0.421 nan 8.360 nan 0.000 0.415 47 W N 5.295 126.668 121.300 0.123 0.000 2.345 47 W HA 0.261 4.921 4.660 0.000 0.000 0.308 47 W C -0.124 176.392 176.519 -0.004 0.000 1.273 47 W CA -0.098 57.291 57.345 0.073 0.000 1.243 47 W CB 0.359 29.870 29.460 0.087 0.000 1.260 47 W HN 0.653 nan 8.180 nan 0.000 0.509 48 I N 4.781 124.942 120.570 -0.680 0.000 2.385 48 I HA 0.291 4.461 4.170 -0.000 0.000 0.244 48 I C 1.504 177.021 176.117 -1.001 0.000 1.089 48 I CA 1.089 61.861 61.300 -0.879 0.000 1.410 48 I CB -0.497 37.080 38.000 -0.705 0.000 1.117 48 I HN 0.581 nan 8.210 nan 0.000 0.429 49 G N 0.416 108.349 108.800 -1.446 0.000 2.321 49 G HA2 0.476 4.436 3.960 -0.000 0.000 0.296 49 G HA3 0.476 4.436 3.960 -0.000 0.000 0.296 49 G C -1.562 172.917 174.900 -0.701 0.000 1.287 49 G CA -0.763 43.511 45.100 -1.377 0.000 0.846 49 G HN 0.267 nan 8.290 nan 0.000 0.508 50 R N -1.383 118.868 120.500 -0.415 0.000 2.817 50 R HA 0.868 5.208 4.340 -0.000 0.000 0.268 50 R C -1.772 174.395 176.300 -0.223 0.000 1.027 50 R CA -0.971 54.951 56.100 -0.297 0.000 0.928 50 R CB 1.972 32.007 30.300 -0.441 0.000 1.228 50 R HN 0.922 nan 8.270 nan 0.000 0.469 51 I N 0.641 121.143 120.570 -0.114 0.000 2.802 51 I HA 0.308 4.478 4.170 -0.000 0.000 0.298 51 I C -1.678 174.503 176.117 0.106 0.000 1.176 51 I CA -0.787 60.516 61.300 0.005 0.000 1.025 51 I CB 2.603 40.623 38.000 0.033 0.000 1.243 51 I HN 0.818 nan 8.210 nan 0.000 0.424 52 D N 7.789 128.271 120.400 0.137 0.000 2.467 52 D HA 0.408 5.048 4.640 -0.000 0.000 0.220 52 D C -2.032 174.243 176.300 -0.042 0.000 1.103 52 D CA -2.388 51.642 54.000 0.049 0.000 0.886 52 D CB 1.562 42.391 40.800 0.048 0.000 1.025 52 D HN 0.176 nan 8.370 nan 0.000 0.514 53 P HA -0.055 nan 4.420 nan 0.000 0.225 53 P C 0.976 178.230 177.300 -0.078 0.000 1.148 53 P CA 0.653 63.725 63.100 -0.046 0.000 0.779 53 P CB 0.262 31.942 31.700 -0.032 0.000 0.780 54 A N 0.857 123.614 122.820 -0.105 0.000 1.972 54 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 54 A C 1.694 179.189 177.584 -0.148 0.000 1.169 54 A CA 2.142 54.112 52.037 -0.112 0.000 0.635 54 A CB -1.013 17.917 19.000 -0.117 0.000 0.810 54 A HN 0.382 nan 8.150 nan 0.000 0.446 55 N N -4.531 114.034 118.700 -0.224 0.000 2.082 55 N HA 0.301 5.041 4.740 -0.000 0.000 0.228 55 N C 0.860 176.056 175.510 -0.524 0.000 1.341 55 N CA 1.137 53.941 53.050 -0.411 0.000 0.873 55 N CB 0.065 38.190 38.487 -0.604 0.000 1.137 55 N HN 0.721 nan 8.380 nan 0.000 0.505 56 G N -0.633 108.002 108.800 -0.276 0.000 2.253 56 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.251 56 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.251 56 G C -0.504 174.385 174.900 -0.018 0.000 0.998 56 G CA 0.374 45.394 45.100 -0.133 0.000 0.621 56 G HN 0.306 nan 8.290 nan 0.000 0.524 57 Y N 2.360 122.693 120.300 0.055 0.000 2.610 57 Y HA 0.450 5.000 4.550 -0.000 0.000 0.332 57 Y C 1.342 177.269 175.900 0.044 0.000 1.201 57 Y CA 0.029 58.166 58.100 0.062 0.000 1.465 57 Y CB 0.409 38.916 38.460 0.078 0.000 1.283 57 Y HN 0.423 nan 8.280 nan 0.000 0.563 58 T N 1.060 115.722 114.554 0.181 0.000 2.916 58 T HA 0.772 5.122 4.350 -0.000 0.000 0.292 58 T C -0.850 173.802 174.700 -0.080 0.000 1.064 58 T CA -1.265 60.818 62.100 -0.028 0.000 1.011 58 T CB 2.478 71.267 68.868 -0.132 0.000 1.152 58 T HN 0.323 nan 8.240 nan 0.000 0.510 59 K N 0.843 121.087 120.400 -0.260 0.000 2.426 59 K HA 0.554 4.874 4.320 -0.000 0.000 0.251 59 K C -1.746 174.613 176.600 -0.400 0.000 0.941 59 K CA -0.596 55.625 56.287 -0.111 0.000 0.808 59 K CB 2.366 34.947 32.500 0.134 0.000 1.265 59 K HN 0.798 nan 8.250 nan 0.000 0.432 60 Y N -0.403 119.963 120.300 0.111 0.000 2.524 60 Y HA 0.149 4.699 4.550 -0.000 0.000 0.347 60 Y C 0.083 176.100 175.900 0.194 0.000 1.005 60 Y CA -0.999 57.102 58.100 0.002 0.000 1.025 60 Y CB 1.616 40.092 38.460 0.027 0.000 1.275 60 Y HN 0.502 nan 8.280 nan 0.000 0.460 61 D N 3.688 124.311 120.400 0.372 0.000 2.417 61 D HA 0.083 4.723 4.640 -0.000 0.000 0.250 61 D C -1.823 174.694 176.300 0.362 0.000 1.166 61 D CA -1.487 52.798 54.000 0.476 0.000 0.881 61 D CB 1.674 42.819 40.800 0.575 0.000 1.164 61 D HN 0.265 nan 8.370 nan 0.000 0.467 62 P HA -0.196 nan 4.420 nan 0.000 0.218 62 P C 0.969 178.321 177.300 0.087 0.000 1.150 62 P CA 1.580 64.772 63.100 0.152 0.000 0.841 62 P CB 0.233 32.004 31.700 0.117 0.000 0.784 63 K N -1.891 118.557 120.400 0.080 0.000 2.152 63 K HA -0.118 4.202 4.320 -0.000 0.000 0.206 63 K C 1.281 177.690 176.600 -0.317 0.000 1.048 63 K CA 1.299 57.501 56.287 -0.141 0.000 0.933 63 K CB -0.438 31.925 32.500 -0.228 0.000 0.721 63 K HN 0.233 nan 8.250 nan 0.000 0.447 64 F N 0.374 120.351 119.950 0.044 0.000 2.678 64 F HA 0.155 4.682 4.527 -0.000 0.000 0.305 64 F C 0.534 176.273 175.800 -0.102 0.000 1.090 64 F CA -0.684 57.315 58.000 -0.001 0.000 1.272 64 F CB 0.247 39.269 39.000 0.036 0.000 1.060 64 F HN -0.124 nan 8.300 nan 0.000 0.576 65 Q N 0.525 120.342 119.800 0.028 0.000 2.274 65 Q HA 0.390 4.730 4.340 -0.000 0.000 0.280 65 Q C 1.174 177.098 176.000 -0.127 0.000 1.047 65 Q CA 1.440 57.168 55.803 -0.124 0.000 0.907 65 Q CB 0.576 29.290 28.738 -0.039 0.000 1.171 65 Q HN 0.511 nan 8.270 nan 0.000 0.381 66 G N 3.554 112.238 108.800 -0.192 0.000 2.729 66 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.216 66 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.216 66 G C 0.955 175.788 174.900 -0.113 0.000 1.252 66 G CA 0.416 45.439 45.100 -0.129 0.000 0.751 66 G HN 0.627 nan 8.290 nan 0.000 0.527 67 K N 1.480 121.832 120.400 -0.080 0.000 2.001 67 K HA 0.450 4.770 4.320 -0.000 0.000 0.208 67 K C 1.487 178.051 176.600 -0.060 0.000 1.048 67 K CA 1.455 57.716 56.287 -0.042 0.000 0.932 67 K CB -0.231 32.280 32.500 0.017 0.000 0.715 67 K HN 0.903 nan 8.250 nan 0.000 0.437 68 A N 0.810 123.593 122.820 -0.062 0.000 2.301 68 A HA 0.379 4.699 4.320 -0.000 0.000 0.298 68 A C -0.929 176.546 177.584 -0.182 0.000 1.185 68 A CA -0.352 51.634 52.037 -0.085 0.000 0.830 68 A CB 1.210 20.226 19.000 0.026 0.000 1.112 68 A HN 0.256 nan 8.150 nan 0.000 0.508 69 T N 3.537 118.039 114.554 -0.086 0.000 2.906 69 T HA 0.434 4.784 4.350 -0.000 0.000 0.302 69 T C -0.341 174.403 174.700 0.073 0.000 1.002 69 T CA 0.030 62.138 62.100 0.012 0.000 0.988 69 T CB 0.262 69.107 68.868 -0.038 0.000 0.972 69 T HN 0.481 nan 8.240 nan 0.000 0.447 70 I N 4.052 124.764 120.570 0.236 0.000 2.365 70 I HA 0.476 4.646 4.170 -0.000 0.000 0.291 70 I C 0.876 177.085 176.117 0.153 0.000 1.004 70 I CA -0.330 61.048 61.300 0.130 0.000 1.311 70 I CB 1.266 39.335 38.000 0.114 0.000 1.401 70 I HN 0.646 nan 8.210 nan 0.000 0.491 71 T N 2.485 117.147 114.554 0.180 0.000 2.865 71 T HA 0.922 5.272 4.350 -0.000 0.000 0.294 71 T C -0.737 174.130 174.700 0.278 0.000 1.119 71 T CA -0.937 61.273 62.100 0.183 0.000 1.007 71 T CB 2.230 71.168 68.868 0.116 0.000 1.225 71 T HN 0.729 nan 8.240 nan 0.000 0.515 72 A N 0.385 123.336 122.820 0.219 0.000 2.587 72 A HA 0.770 5.090 4.320 -0.000 0.000 0.293 72 A C -1.925 175.760 177.584 0.169 0.000 1.087 72 A CA -0.676 51.484 52.037 0.206 0.000 0.692 72 A CB 1.962 21.018 19.000 0.094 0.000 1.291 72 A HN 0.890 nan 8.150 nan 0.000 0.407 73 D N 0.826 121.321 120.400 0.158 0.000 2.479 73 D HA 0.318 4.958 4.640 -0.000 0.000 0.246 73 D C 1.028 177.352 176.300 0.040 0.000 1.336 73 D CA 0.444 54.511 54.000 0.112 0.000 0.967 73 D CB 1.484 42.397 40.800 0.189 0.000 1.275 73 D HN 0.548 nan 8.370 nan 0.000 0.577 74 T N 0.060 114.617 114.554 0.004 0.000 2.995 74 T HA -0.078 4.272 4.350 -0.000 0.000 0.269 74 T C 1.654 176.335 174.700 -0.030 0.000 1.091 74 T CA 1.004 63.087 62.100 -0.028 0.000 1.128 74 T CB 0.038 68.885 68.868 -0.035 0.000 0.891 74 T HN 0.169 nan 8.240 nan 0.000 0.492 75 S N 2.603 118.296 115.700 -0.012 0.000 2.348 75 S HA -0.103 4.367 4.470 -0.000 0.000 0.221 75 S C 2.381 176.970 174.600 -0.018 0.000 1.033 75 S CA 1.525 59.717 58.200 -0.014 0.000 1.010 75 S CB -0.557 62.642 63.200 -0.003 0.000 0.891 75 S HN 0.848 nan 8.310 nan 0.000 0.442 76 S N 0.892 116.591 115.700 -0.001 0.000 2.593 76 S HA 0.139 4.609 4.470 -0.000 0.000 0.217 76 S C 0.545 175.113 174.600 -0.054 0.000 0.966 76 S CA 0.013 58.209 58.200 -0.007 0.000 0.914 76 S CB -0.382 62.846 63.200 0.047 0.000 0.776 76 S HN 0.329 nan 8.310 nan 0.000 0.523 77 N N 1.440 120.094 118.700 -0.075 0.000 2.740 77 N HA -0.117 4.623 4.740 -0.000 0.000 0.248 77 N C -1.157 174.249 175.510 -0.174 0.000 1.062 77 N CA 1.282 54.245 53.050 -0.144 0.000 0.704 77 N CB -1.630 36.738 38.487 -0.199 0.000 0.968 77 N HN 0.645 nan 8.380 nan 0.000 0.547 78 T N -0.563 113.906 114.554 -0.141 0.000 2.893 78 T HA 0.790 5.140 4.350 -0.000 0.000 0.293 78 T C -0.192 174.334 174.700 -0.291 0.000 1.027 78 T CA -0.180 61.764 62.100 -0.261 0.000 0.988 78 T CB 2.220 70.871 68.868 -0.361 0.000 1.043 78 T HN 0.335 nan 8.240 nan 0.000 0.461 79 A N 2.074 124.710 122.820 -0.306 0.000 2.340 79 A HA 0.878 5.198 4.320 -0.000 0.000 0.331 79 A C -1.637 175.863 177.584 -0.141 0.000 1.140 79 A CA -0.697 51.282 52.037 -0.097 0.000 0.801 79 A CB 0.752 19.779 19.000 0.045 0.000 1.234 79 A HN 0.804 nan 8.150 nan 0.000 0.469 80 Y N -0.006 120.475 120.300 0.301 0.000 2.499 80 Y HA 0.612 5.162 4.550 -0.000 0.000 0.347 80 Y C -0.458 175.335 175.900 -0.179 0.000 0.987 80 Y CA -0.851 57.325 58.100 0.127 0.000 1.044 80 Y CB 2.202 40.664 38.460 0.004 0.000 1.245 80 Y HN 0.591 nan 8.280 nan 0.000 0.461 81 L N 2.971 123.844 121.223 -0.583 0.000 2.343 81 L HA 0.501 4.841 4.340 -0.000 0.000 0.278 81 L C -0.930 175.640 176.870 -0.500 0.000 0.996 81 L CA -0.467 53.826 54.840 -0.912 0.000 0.831 81 L CB 1.614 42.556 42.059 -1.862 0.000 1.232 81 L HN 0.734 nan 8.230 nan 0.000 0.413 82 Q N 4.755 124.373 119.800 -0.303 0.000 2.307 82 Q HA 0.628 4.968 4.340 -0.000 0.000 0.262 82 Q C -1.778 174.094 176.000 -0.213 0.000 0.961 82 Q CA -0.521 55.149 55.803 -0.221 0.000 0.882 82 Q CB 1.305 29.959 28.738 -0.142 0.000 1.264 82 Q HN 0.772 nan 8.270 nan 0.000 0.446 83 L N 3.366 124.463 121.223 -0.209 0.000 2.305 83 L HA 0.498 4.838 4.340 -0.000 0.000 0.284 83 L C -0.175 176.635 176.870 -0.099 0.000 1.013 83 L CA -0.673 54.076 54.840 -0.152 0.000 0.819 83 L CB 1.745 43.693 42.059 -0.185 0.000 1.227 83 L HN 0.728 nan 8.230 nan 0.000 0.417 84 S N 0.881 116.538 115.700 -0.072 0.000 2.722 84 S HA 0.440 4.910 4.470 -0.000 0.000 0.292 84 S C 0.473 175.051 174.600 -0.037 0.000 1.135 84 S CA -0.330 57.837 58.200 -0.055 0.000 1.003 84 S CB 1.678 64.844 63.200 -0.057 0.000 1.067 84 S HN 0.698 nan 8.310 nan 0.000 0.546 85 S N 0.045 115.727 115.700 -0.031 0.000 3.628 85 S HA -0.147 4.323 4.470 -0.000 0.000 0.373 85 S C -0.023 174.571 174.600 -0.011 0.000 0.968 85 S CA -0.042 58.145 58.200 -0.021 0.000 1.215 85 S CB -2.042 61.143 63.200 -0.025 0.000 0.912 85 S HN 0.672 nan 8.310 nan 0.000 0.495 86 L N 2.516 123.735 121.223 -0.007 0.000 2.559 86 L HA 0.223 4.563 4.340 -0.000 0.000 0.274 86 L C 1.275 178.155 176.870 0.017 0.000 1.205 86 L CA 0.956 55.802 54.840 0.010 0.000 0.907 86 L CB 0.387 42.453 42.059 0.012 0.000 1.153 86 L HN 0.658 nan 8.230 nan 0.000 0.490 87 T N -1.864 112.709 114.554 0.030 0.000 2.905 87 T HA 0.257 4.607 4.350 -0.000 0.000 0.283 87 T C 1.039 175.766 174.700 0.045 0.000 1.031 87 T CA -0.158 61.958 62.100 0.027 0.000 1.002 87 T CB 1.570 70.448 68.868 0.017 0.000 1.200 87 T HN 0.539 nan 8.240 nan 0.000 0.560 88 S N -0.449 115.272 115.700 0.036 0.000 2.447 88 S HA -0.102 4.368 4.470 -0.000 0.000 0.233 88 S C 1.373 176.010 174.600 0.062 0.000 1.006 88 S CA 0.881 59.109 58.200 0.046 0.000 0.957 88 S CB -0.815 62.400 63.200 0.025 0.000 0.773 88 S HN 0.771 nan 8.310 nan 0.000 0.507 89 E N 1.012 121.246 120.200 0.057 0.000 2.418 89 E HA -0.073 4.277 4.350 -0.000 0.000 0.197 89 E C 0.707 177.378 176.600 0.119 0.000 1.026 89 E CA 0.823 57.265 56.400 0.070 0.000 0.862 89 E CB -0.133 29.594 29.700 0.044 0.000 0.799 89 E HN 0.638 nan 8.360 nan 0.000 0.518 90 D N 0.573 121.058 120.400 0.142 0.000 2.349 90 D HA -0.019 4.621 4.640 -0.000 0.000 0.215 90 D C 0.136 176.592 176.300 0.261 0.000 1.016 90 D CA 0.412 54.556 54.000 0.239 0.000 0.870 90 D CB 0.177 41.095 40.800 0.195 0.000 0.917 90 D HN -0.067 nan 8.370 nan 0.000 0.524 91 T N 1.688 116.343 114.554 0.168 0.000 2.765 91 T HA 0.423 4.773 4.350 -0.000 0.000 0.284 91 T C 0.203 174.965 174.700 0.102 0.000 0.946 91 T CA 0.063 62.254 62.100 0.151 0.000 1.185 91 T CB 0.471 69.413 68.868 0.123 0.000 0.887 91 T HN 0.138 nan 8.240 nan 0.000 0.532 92 A N 3.368 126.232 122.820 0.072 0.000 2.515 92 A HA 0.639 4.959 4.320 -0.000 0.000 0.292 92 A C -1.183 176.300 177.584 -0.169 0.000 1.065 92 A CA -0.777 51.189 52.037 -0.118 0.000 0.641 92 A CB 0.895 19.686 19.000 -0.348 0.000 1.306 92 A HN 0.514 nan 8.150 nan 0.000 0.441 93 V N 0.933 120.716 119.914 -0.220 0.000 2.439 93 V HA 0.491 4.611 4.120 -0.000 0.000 0.282 93 V C -1.204 174.657 176.094 -0.387 0.000 1.039 93 V CA -0.055 62.117 62.300 -0.213 0.000 0.913 93 V CB 0.760 32.486 31.823 -0.162 0.000 0.983 93 V HN 0.661 nan 8.190 nan 0.000 0.460 94 Y N 4.154 124.371 120.300 -0.137 0.000 2.335 94 Y HA 0.632 5.182 4.550 -0.000 0.000 0.338 94 Y C -0.435 175.458 175.900 -0.010 0.000 0.977 94 Y CA -0.608 57.514 58.100 0.038 0.000 1.114 94 Y CB 1.449 39.979 38.460 0.117 0.000 1.182 94 Y HN 0.531 nan 8.280 nan 0.000 0.463 95 Y N 1.602 122.172 120.300 0.448 0.000 2.468 95 Y HA 0.551 5.101 4.550 0.000 0.000 0.342 95 Y C 0.122 176.021 175.900 -0.001 0.000 1.021 95 Y CA -1.479 56.795 58.100 0.289 0.000 1.079 95 Y CB 1.309 40.017 38.460 0.413 0.000 1.226 95 Y HN 0.701 nan 8.280 nan 0.000 0.460 96 c N 1.178 119.611 118.600 -0.278 0.000 2.358 96 c HA 0.970 5.540 4.570 -0.000 0.000 0.342 96 c C -0.442 173.365 174.090 -0.472 0.000 1.234 96 c CA -0.942 54.895 56.329 -0.820 0.000 1.969 96 c CB 0.122 41.828 42.510 -1.341 0.000 2.346 96 c HN 0.601 nan 8.230 nan 0.000 0.525 97 V N 3.606 123.207 119.914 -0.521 0.000 2.841 97 V HA 0.811 4.931 4.120 -0.000 0.000 0.310 97 V C -0.244 175.684 176.094 -0.277 0.000 1.090 97 V CA -0.544 61.397 62.300 -0.598 0.000 0.930 97 V CB 1.958 33.113 31.823 -1.113 0.000 1.014 97 V HN 1.141 nan 8.190 nan 0.000 0.425 98 R N 3.487 123.859 120.500 -0.212 0.000 2.774 98 R HA 0.780 5.120 4.340 -0.000 0.000 0.272 98 R C -3.194 173.056 176.300 -0.083 0.000 1.000 98 R CA -1.871 54.192 56.100 -0.061 0.000 0.906 98 R CB 2.338 32.599 30.300 -0.065 0.000 1.227 98 R HN 0.430 nan 8.270 nan 0.000 0.468 99 P HA 0.070 nan 4.420 nan 0.000 0.278 99 P C -0.266 176.934 177.300 -0.166 0.000 1.258 99 P CA -0.701 62.335 63.100 -0.107 0.000 0.811 99 P CB 0.999 32.688 31.700 -0.020 0.000 1.063 100 L N 1.711 122.729 121.223 -0.343 0.000 2.056 100 L HA -0.001 4.339 4.340 -0.000 0.000 0.202 100 L C 1.659 178.291 176.870 -0.397 0.000 1.086 100 L CA 2.186 56.715 54.840 -0.517 0.000 0.758 100 L CB -1.384 40.160 42.059 -0.858 0.000 0.912 100 L HN 0.279 nan 8.230 nan 0.000 0.446 101 Y N -1.598 118.691 120.300 -0.018 0.000 2.697 101 Y HA 0.271 4.821 4.550 -0.000 0.000 0.268 101 Y C 0.555 176.508 175.900 0.089 0.000 1.092 101 Y CA -0.654 57.467 58.100 0.034 0.000 1.304 101 Y CB -0.846 37.630 38.460 0.026 0.000 1.446 101 Y HN 0.105 nan 8.280 nan 0.000 0.491 102 D N 0.677 121.226 120.400 0.247 0.000 2.451 102 D HA -0.125 4.515 4.640 -0.000 0.000 0.254 102 D C 0.784 177.240 176.300 0.261 0.000 1.204 102 D CA 0.357 54.500 54.000 0.238 0.000 0.896 102 D CB 0.284 41.196 40.800 0.187 0.000 1.136 102 D HN 0.100 nan 8.370 nan 0.000 0.499 103 Y N 3.373 123.688 120.300 0.026 0.000 2.133 103 Y HA -0.301 4.249 4.550 0.000 0.000 0.279 103 Y C 1.365 177.219 175.900 -0.077 0.000 1.209 103 Y CA 1.623 59.643 58.100 -0.135 0.000 1.152 103 Y CB -0.685 37.521 38.460 -0.424 0.000 0.961 103 Y HN 0.606 nan 8.280 nan 0.000 0.512 104 Y N -1.352 119.133 120.300 0.310 0.000 2.457 104 Y HA 0.468 5.018 4.550 -0.000 0.000 0.263 104 Y C 1.284 177.218 175.900 0.056 0.000 1.164 104 Y CA -0.223 57.994 58.100 0.196 0.000 1.274 104 Y CB -0.389 38.141 38.460 0.117 0.000 1.097 104 Y HN -0.028 nan 8.280 nan 0.000 0.523 105 A N 0.578 123.489 122.820 0.151 0.000 2.259 105 A HA 0.584 4.904 4.320 -0.000 0.000 0.278 105 A C 0.226 177.753 177.584 -0.096 0.000 1.107 105 A CA -0.287 51.763 52.037 0.022 0.000 0.828 105 A CB 0.360 19.370 19.000 0.017 0.000 1.111 105 A HN 0.175 nan 8.150 nan 0.000 0.498 106 M N 1.404 120.938 119.600 -0.111 0.000 2.389 106 M HA 0.216 4.696 4.480 -0.000 0.000 0.206 106 M C -1.077 175.222 176.300 -0.001 0.000 0.976 106 M CA -0.247 54.948 55.300 -0.175 0.000 0.648 106 M CB 0.471 32.982 32.600 -0.148 0.000 1.474 106 M HN 0.734 nan 8.290 nan 0.000 0.398 107 D N 0.245 120.582 120.400 -0.104 0.000 2.615 107 D HA 0.096 4.736 4.640 -0.000 0.000 0.259 107 D C -0.107 176.171 176.300 -0.037 0.000 0.999 107 D CA 1.175 55.100 54.000 -0.125 0.000 0.938 107 D CB 0.454 41.014 40.800 -0.399 0.000 1.121 107 D HN 0.249 nan 8.370 nan 0.000 0.487 108 Y N -0.390 119.905 120.300 -0.009 0.000 2.323 108 Y HA 0.348 4.898 4.550 0.000 0.000 0.331 108 Y C -0.297 175.598 175.900 -0.010 0.000 1.092 108 Y CA -0.800 57.314 58.100 0.023 0.000 1.150 108 Y CB 0.803 39.182 38.460 -0.135 0.000 1.200 108 Y HN -0.166 nan 8.280 nan 0.000 0.472 109 W N 0.594 121.954 121.300 0.100 0.000 2.936 109 W HA 0.653 5.313 4.660 -0.000 0.000 0.338 109 W C 0.286 176.852 176.519 0.079 0.000 1.121 109 W CA -1.356 56.016 57.345 0.046 0.000 1.209 109 W CB 1.430 30.874 29.460 -0.027 0.000 1.420 109 W HN 0.711 nan 8.180 nan 0.000 0.516 110 G N 1.253 110.240 108.800 0.312 0.000 2.653 110 G HA2 0.211 4.171 3.960 -0.000 0.000 0.265 110 G HA3 0.211 4.171 3.960 -0.000 0.000 0.265 110 G C 0.685 175.802 174.900 0.362 0.000 1.237 110 G CA -0.323 44.927 45.100 0.249 0.000 0.946 110 G HN 0.527 nan 8.290 nan 0.000 0.522 111 Q N -0.220 119.725 119.800 0.241 0.000 2.472 111 Q HA 0.225 4.565 4.340 -0.000 0.000 0.208 111 Q C 0.837 176.974 176.000 0.229 0.000 0.958 111 Q CA 0.983 56.924 55.803 0.230 0.000 0.932 111 Q CB -0.378 28.437 28.738 0.129 0.000 1.007 111 Q HN 1.826 nan 8.270 nan 0.000 0.508 112 G N 0.114 108.991 108.800 0.129 0.000 2.692 112 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.686 112 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.686 112 G C -0.972 173.857 174.900 -0.118 0.000 1.243 112 G CA -0.265 44.631 45.100 -0.340 0.000 0.782 112 G HN 0.206 nan 8.290 nan 0.000 0.625 113 T N 1.075 115.575 114.554 -0.091 0.000 2.840 113 T HA 0.623 4.973 4.350 -0.000 0.000 0.287 113 T C 0.230 174.967 174.700 0.063 0.000 0.991 113 T CA 0.161 62.285 62.100 0.039 0.000 0.964 113 T CB 1.649 70.592 68.868 0.124 0.000 0.954 113 T HN 1.008 nan 8.240 nan 0.000 0.438 114 S N 2.448 118.176 115.700 0.047 0.000 2.523 114 S HA 0.572 5.042 4.470 -0.000 0.000 0.275 114 S C -0.351 174.316 174.600 0.112 0.000 1.281 114 S CA -0.492 57.748 58.200 0.066 0.000 1.050 114 S CB 0.218 63.438 63.200 0.033 0.000 0.937 114 S HN 0.493 nan 8.310 nan 0.000 0.492 115 V N 5.146 125.162 119.914 0.170 0.000 2.483 115 V HA 0.417 4.537 4.120 -0.000 0.000 0.297 115 V C -0.273 175.916 176.094 0.159 0.000 1.027 115 V CA -0.681 61.721 62.300 0.170 0.000 0.855 115 V CB 1.983 33.947 31.823 0.235 0.000 0.995 115 V HN 0.904 nan 8.190 nan 0.000 0.424 116 T N 4.512 119.145 114.554 0.131 0.000 2.788 116 T HA 0.458 4.808 4.350 -0.000 0.000 0.296 116 T C -0.214 174.579 174.700 0.155 0.000 1.009 116 T CA -0.332 61.861 62.100 0.154 0.000 0.949 116 T CB 1.356 70.325 68.868 0.168 0.000 0.946 116 T HN 0.323 nan 8.240 nan 0.000 0.453 117 V N 3.487 123.485 119.914 0.140 0.000 2.406 117 V HA 0.698 4.818 4.120 -0.000 0.000 0.272 117 V C 0.335 176.495 176.094 0.110 0.000 1.043 117 V CA -0.212 62.154 62.300 0.110 0.000 0.915 117 V CB 1.203 33.076 31.823 0.083 0.000 0.988 117 V HN 0.906 nan 8.190 nan 0.000 0.466 118 S N 2.816 118.576 115.700 0.101 0.000 2.542 118 S HA 0.364 4.834 4.470 -0.000 0.000 0.276 118 S C 0.405 174.994 174.600 -0.019 0.000 1.148 118 S CA -0.375 57.854 58.200 0.049 0.000 0.886 118 S CB 2.241 65.542 63.200 0.169 0.000 1.109 118 S HN 0.611 nan 8.310 nan 0.000 0.458 119 S N 1.781 117.417 115.700 -0.107 0.000 2.556 119 S HA 0.360 4.830 4.470 -0.000 0.000 0.216 119 S C 0.769 175.242 174.600 -0.211 0.000 0.970 119 S CA 0.259 58.391 58.200 -0.114 0.000 0.912 119 S CB 0.061 63.206 63.200 -0.093 0.000 0.790 119 S HN 0.939 nan 8.310 nan 0.000 0.504 120 A N 2.227 124.778 122.820 -0.448 0.000 2.511 120 A HA 0.268 4.588 4.320 -0.000 0.000 0.242 120 A C 0.367 177.664 177.584 -0.478 0.000 1.069 120 A CA 0.154 51.763 52.037 -0.712 0.000 0.763 120 A CB 0.211 18.256 19.000 -1.592 0.000 1.001 120 A HN 0.363 nan 8.150 nan 0.000 0.498 121 K N 0.870 121.137 120.400 -0.221 0.000 2.090 121 K HA 0.359 4.679 4.320 -0.000 0.000 0.250 121 K C 0.002 176.721 176.600 0.198 0.000 1.004 121 K CA -0.315 55.980 56.287 0.013 0.000 0.919 121 K CB 0.642 33.150 32.500 0.014 0.000 1.045 121 K HN 0.677 nan 8.250 nan 0.000 0.471 122 T N 2.028 116.750 114.554 0.280 0.000 2.888 122 T HA 0.092 4.442 4.350 -0.000 0.000 0.301 122 T C -0.324 174.534 174.700 0.262 0.000 1.001 122 T CA 0.182 62.492 62.100 0.350 0.000 1.147 122 T CB 0.259 69.270 68.868 0.238 0.000 0.931 122 T HN 0.446 nan 8.240 nan 0.000 0.541 123 T N 2.392 117.129 114.554 0.305 0.000 2.991 123 T HA 0.605 4.955 4.350 -0.000 0.000 0.303 123 T C -0.109 174.676 174.700 0.141 0.000 1.015 123 T CA -0.757 61.455 62.100 0.187 0.000 1.007 123 T CB 1.543 70.495 68.868 0.140 0.000 1.034 123 T HN 0.735 nan 8.240 nan 0.000 0.446 124 A N 4.698 127.582 122.820 0.106 0.000 2.371 124 A HA 0.697 5.017 4.320 -0.000 0.000 0.257 124 A C -2.227 175.347 177.584 -0.018 0.000 1.089 124 A CA -1.354 50.711 52.037 0.045 0.000 0.794 124 A CB -0.236 18.807 19.000 0.072 0.000 1.029 124 A HN 0.544 nan 8.150 nan 0.000 0.488 125 P HA 0.201 nan 4.420 nan 0.000 0.275 125 P C -0.595 176.630 177.300 -0.125 0.000 1.228 125 P CA -0.167 62.887 63.100 -0.077 0.000 0.786 125 P CB 0.943 32.508 31.700 -0.225 0.000 0.927 126 S N 1.152 116.757 115.700 -0.159 0.000 2.465 126 S HA 0.296 4.766 4.470 -0.000 0.000 0.279 126 S C 0.171 174.398 174.600 -0.620 0.000 1.201 126 S CA -0.562 57.418 58.200 -0.366 0.000 1.053 126 S CB 0.296 63.292 63.200 -0.340 0.000 0.953 126 S HN 0.202 nan 8.310 nan 0.000 0.488 127 V N 4.950 124.520 119.914 -0.575 0.000 2.347 127 V HA 0.393 4.513 4.120 -0.000 0.000 0.280 127 V C -1.200 174.631 176.094 -0.437 0.000 1.021 127 V CA -0.703 61.329 62.300 -0.446 0.000 0.847 127 V CB 0.202 31.877 31.823 -0.247 0.000 0.990 127 V HN 0.745 nan 8.190 nan 0.000 0.444 128 Y N 6.200 126.501 120.300 0.002 0.000 2.364 128 Y HA 0.572 5.122 4.550 -0.000 0.000 0.340 128 Y C -2.188 173.730 175.900 0.029 0.000 0.975 128 Y CA -3.359 54.752 58.100 0.019 0.000 1.089 128 Y CB 1.778 40.255 38.460 0.028 0.000 1.192 128 Y HN 0.421 nan 8.280 nan 0.000 0.454 129 P HA 0.276 nan 4.420 nan 0.000 0.279 129 P C -0.936 176.458 177.300 0.157 0.000 1.239 129 P CA -0.239 62.958 63.100 0.162 0.000 0.789 129 P CB 1.483 33.275 31.700 0.154 0.000 0.933 130 L N 2.050 123.359 121.223 0.144 0.000 2.384 130 L HA 0.543 4.883 4.340 -0.000 0.000 0.261 130 L C 0.589 177.483 176.870 0.041 0.000 1.024 130 L CA -0.810 54.088 54.840 0.096 0.000 0.899 130 L CB 1.137 43.255 42.059 0.099 0.000 1.243 130 L HN 0.346 nan 8.230 nan 0.000 0.449 131 A N 4.017 126.869 122.820 0.054 0.000 2.302 131 A HA 0.823 5.143 4.320 -0.000 0.000 0.285 131 A C -2.287 175.312 177.584 0.025 0.000 1.105 131 A CA -1.193 50.862 52.037 0.030 0.000 0.816 131 A CB 0.156 19.268 19.000 0.185 0.000 1.067 131 A HN 0.377 nan 8.150 nan 0.000 0.489 132 P HA 0.346 nan 4.420 nan 0.000 0.273 132 P C -0.223 177.117 177.300 0.068 0.000 1.250 132 P CA -0.404 62.712 63.100 0.027 0.000 0.793 132 P CB 0.305 32.023 31.700 0.030 0.000 1.011 133 V N -0.557 119.386 119.914 0.049 0.000 3.556 133 V HA 0.182 4.302 4.120 -0.000 0.000 0.292 133 V C 0.959 177.088 176.094 0.057 0.000 1.030 133 V CA -0.469 61.861 62.300 0.048 0.000 1.009 133 V CB 0.283 32.124 31.823 0.031 0.000 1.242 133 V HN 0.663 nan 8.190 nan 0.000 0.431 138 T N 1.443 116.018 114.554 0.034 0.000 2.817 138 T HA 0.629 4.979 4.350 -0.000 0.000 0.293 138 T C 1.131 175.850 174.700 0.032 0.000 0.964 138 T CA 0.104 62.229 62.100 0.042 0.000 1.085 138 T CB 1.012 69.912 68.868 0.053 0.000 0.921 138 T HN 0.968 nan 8.240 nan 0.000 0.502 139 G N 1.166 109.985 108.800 0.031 0.000 2.582 139 G HA2 0.303 4.263 3.960 -0.000 0.000 0.232 139 G HA3 0.303 4.263 3.960 -0.000 0.000 0.232 139 G C 1.380 176.295 174.900 0.024 0.000 1.458 139 G CA 0.043 45.157 45.100 0.023 0.000 1.062 139 G HN 0.699 nan 8.290 nan 0.000 0.566 140 S N -1.688 114.024 115.700 0.019 0.000 2.446 140 S HA 0.204 4.674 4.470 -0.000 0.000 0.225 140 S C 1.057 175.669 174.600 0.020 0.000 1.016 140 S CA 0.914 59.125 58.200 0.018 0.000 0.943 140 S CB -0.034 63.173 63.200 0.012 0.000 0.786 140 S HN 0.363 nan 8.310 nan 0.000 0.508 141 S N -0.280 115.430 115.700 0.017 0.000 2.709 141 S HA 0.786 5.256 4.470 -0.000 0.000 0.302 141 S C -1.316 173.292 174.600 0.013 0.000 1.127 141 S CA -0.553 57.654 58.200 0.012 0.000 0.905 141 S CB 1.993 65.191 63.200 -0.003 0.000 1.151 141 S HN 0.463 nan 8.310 nan 0.000 0.510 142 V N 1.414 121.324 119.914 -0.006 0.000 2.711 142 V HA 0.614 4.734 4.120 -0.000 0.000 0.304 142 V C -1.193 174.831 176.094 -0.117 0.000 1.097 142 V CA -0.090 62.194 62.300 -0.028 0.000 0.906 142 V CB 1.849 33.698 31.823 0.042 0.000 1.015 142 V HN 0.889 nan 8.190 nan 0.000 0.427 143 T N 8.289 122.766 114.554 -0.128 0.000 2.795 143 T HA 0.667 5.017 4.350 -0.000 0.000 0.282 143 T C -0.234 174.318 174.700 -0.246 0.000 0.980 143 T CA -0.160 61.841 62.100 -0.166 0.000 1.012 143 T CB 0.947 69.768 68.868 -0.078 0.000 0.936 143 T HN 0.585 nan 8.240 nan 0.000 0.457 144 L N 1.655 122.672 121.223 -0.344 0.000 2.299 144 L HA 0.977 5.317 4.340 -0.000 0.000 0.268 144 L C 0.688 177.468 176.870 -0.150 0.000 1.012 144 L CA -1.090 53.540 54.840 -0.351 0.000 0.816 144 L CB 1.746 43.454 42.059 -0.585 0.000 1.355 144 L HN 0.768 nan 8.230 nan 0.000 0.457 145 G N -1.119 107.709 108.800 0.046 0.000 2.660 145 G HA2 0.518 4.478 3.960 -0.000 0.000 0.290 145 G HA3 0.518 4.478 3.960 -0.000 0.000 0.290 145 G C -2.363 172.777 174.900 0.400 0.000 1.432 145 G CA -0.337 44.924 45.100 0.269 0.000 0.807 145 G HN 0.620 nan 8.290 nan 0.000 0.485 146 c N 0.562 119.374 118.600 0.354 0.000 2.551 146 c HA 0.746 5.316 4.570 -0.000 0.000 0.332 146 c C -1.068 173.097 174.090 0.124 0.000 1.139 146 c CA -0.678 55.745 56.329 0.157 0.000 1.328 146 c CB 0.438 42.884 42.510 -0.106 0.000 1.903 146 c HN 0.828 nan 8.230 nan 0.000 0.459 147 L N 6.575 127.870 121.223 0.120 0.000 2.296 147 L HA 0.789 5.129 4.340 -0.000 0.000 0.286 147 L C -0.729 176.171 176.870 0.049 0.000 1.023 147 L CA 0.018 54.939 54.840 0.135 0.000 0.812 147 L CB 1.731 43.928 42.059 0.229 0.000 1.223 147 L HN 0.511 nan 8.230 nan 0.000 0.421 148 V N 5.572 125.512 119.914 0.043 0.000 2.350 148 V HA 0.518 4.638 4.120 -0.000 0.000 0.285 148 V C -0.150 176.017 176.094 0.121 0.000 1.014 148 V CA -0.738 61.551 62.300 -0.019 0.000 0.831 148 V CB 1.160 32.928 31.823 -0.092 0.000 1.000 148 V HN 0.666 nan 8.190 nan 0.000 0.433 149 K N 2.628 123.078 120.400 0.084 0.000 2.324 149 K HA 0.644 4.964 4.320 -0.000 0.000 0.253 149 K C 0.632 177.324 176.600 0.155 0.000 0.932 149 K CA -0.232 56.149 56.287 0.158 0.000 0.799 149 K CB 2.026 34.631 32.500 0.176 0.000 1.154 149 K HN 0.961 nan 8.250 nan 0.000 0.425 150 G N 2.745 111.629 108.800 0.140 0.000 2.289 150 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.280 150 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.280 150 G C -0.674 174.290 174.900 0.106 0.000 1.089 150 G CA 0.652 45.796 45.100 0.074 0.000 0.939 150 G HN 0.624 nan 8.290 nan 0.000 0.499 151 Y N -1.850 118.463 120.300 0.020 0.000 2.509 151 Y HA 0.877 5.427 4.550 -0.000 0.000 0.341 151 Y C -0.509 175.499 175.900 0.179 0.000 1.038 151 Y CA -2.850 55.215 58.100 -0.058 0.000 1.089 151 Y CB 1.660 39.928 38.460 -0.320 0.000 1.241 151 Y HN 0.491 nan 8.280 nan 0.000 0.468 152 F N 4.295 124.285 119.950 0.067 0.000 2.635 152 F HA 0.667 5.194 4.527 -0.000 0.000 0.314 152 F C -3.071 172.948 175.800 0.365 0.000 1.119 152 F CA -2.136 55.984 58.000 0.200 0.000 1.000 152 F CB 2.379 41.444 39.000 0.107 0.000 1.278 152 F HN 0.443 nan 8.300 nan 0.000 0.446 153 P HA 0.303 nan 4.420 nan 0.000 0.301 153 P C -1.165 176.053 177.300 -0.137 0.000 1.309 153 P CA -0.337 62.213 63.100 -0.916 0.000 0.782 153 P CB 1.067 32.087 31.700 -1.132 0.000 1.282 154 E N 0.266 120.250 120.200 -0.360 0.000 2.404 154 E HA 0.185 4.535 4.350 -0.000 0.000 0.261 154 E C -1.713 174.831 176.600 -0.094 0.000 1.074 154 E CA -1.010 55.265 56.400 -0.209 0.000 0.917 154 E CB -0.380 29.045 29.700 -0.458 0.000 0.965 154 E HN 0.441 nan 8.360 nan 0.000 0.433 155 P HA 0.241 nan 4.420 nan 0.000 0.287 155 P C -1.141 176.207 177.300 0.081 0.000 1.292 155 P CA -0.627 62.486 63.100 0.022 0.000 0.879 155 P CB 1.135 32.816 31.700 -0.032 0.000 1.214 156 V N -2.906 116.992 119.914 -0.028 0.000 2.769 156 V HA 0.861 4.981 4.120 -0.000 0.000 0.312 156 V C -0.167 175.859 176.094 -0.114 0.000 1.058 156 V CA -0.695 61.516 62.300 -0.147 0.000 0.952 156 V CB 1.190 32.732 31.823 -0.468 0.000 1.019 156 V HN 0.766 nan 8.190 nan 0.000 0.445 157 T N 2.023 116.510 114.554 -0.112 0.000 2.791 157 T HA 0.691 5.041 4.350 -0.000 0.000 0.288 157 T C -0.814 173.811 174.700 -0.126 0.000 0.999 157 T CA -0.403 61.640 62.100 -0.095 0.000 0.952 157 T CB 1.114 69.939 68.868 -0.073 0.000 0.938 157 T HN 0.995 nan 8.240 nan 0.000 0.444 158 L N 4.360 125.505 121.223 -0.130 0.000 2.322 158 L HA 0.800 5.139 4.340 -0.000 0.000 0.281 158 L C -0.144 176.618 176.870 -0.181 0.000 1.014 158 L CA -0.208 54.516 54.840 -0.194 0.000 0.815 158 L CB 1.701 43.635 42.059 -0.208 0.000 1.247 158 L HN 1.092 nan 8.230 nan 0.000 0.421 159 T N -0.588 113.823 114.554 -0.237 0.000 2.883 159 T HA 0.551 4.901 4.350 -0.000 0.000 0.296 159 T C -1.307 173.227 174.700 -0.278 0.000 1.117 159 T CA -0.662 61.344 62.100 -0.157 0.000 1.006 159 T CB 1.106 69.942 68.868 -0.053 0.000 1.191 159 T HN 0.521 nan 8.240 nan 0.000 0.508 160 W N 0.974 122.262 121.300 -0.021 0.000 2.478 160 W HA 0.543 5.203 4.660 0.000 0.000 0.318 160 W C 0.126 176.641 176.519 -0.006 0.000 1.062 160 W CA -0.340 56.997 57.345 -0.014 0.000 1.210 160 W CB 0.778 30.225 29.460 -0.022 0.000 1.325 160 W HN 0.811 nan 8.180 nan 0.000 0.496 161 N N 1.757 120.590 118.700 0.222 0.000 2.727 161 N HA -0.245 4.495 4.740 -0.000 0.000 0.249 161 N C 0.089 175.647 175.510 0.080 0.000 1.048 161 N CA 1.602 54.734 53.050 0.137 0.000 0.714 161 N CB -1.779 36.793 38.487 0.141 0.000 0.959 161 N HN 0.525 nan 8.380 nan 0.000 0.544 162 S N -2.771 112.957 115.700 0.045 0.000 3.641 162 S HA -0.121 4.349 4.470 -0.000 0.000 0.346 162 S C 1.350 175.966 174.600 0.027 0.000 1.074 162 S CA 1.754 59.965 58.200 0.018 0.000 1.026 162 S CB -1.625 61.583 63.200 0.014 0.000 0.908 162 S HN 1.679 nan 8.310 nan 0.000 0.479 163 G N -0.796 108.033 108.800 0.049 0.000 2.176 163 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.253 163 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.253 163 G C 0.829 175.762 174.900 0.054 0.000 0.979 163 G CA 0.696 45.826 45.100 0.050 0.000 0.641 163 G HN 0.832 nan 8.290 nan 0.000 0.530 164 S N -0.902 114.835 115.700 0.062 0.000 2.406 164 S HA 0.132 4.602 4.470 -0.000 0.000 0.228 164 S C 1.015 175.645 174.600 0.051 0.000 1.020 164 S CA 1.109 59.339 58.200 0.050 0.000 0.965 164 S CB 0.076 63.306 63.200 0.050 0.000 0.798 164 S HN 0.652 nan 8.310 nan 0.000 0.488 165 L N 2.526 123.798 121.223 0.082 0.000 2.407 165 L HA 0.362 4.702 4.340 -0.000 0.000 0.261 165 L C 1.009 177.912 176.870 0.054 0.000 1.108 165 L CA -0.158 54.713 54.840 0.052 0.000 0.995 165 L CB 0.156 42.248 42.059 0.056 0.000 1.349 165 L HN 0.117 nan 8.230 nan 0.000 0.423 166 S N 0.001 115.713 115.700 0.021 0.000 2.475 166 S HA 0.138 4.608 4.470 -0.000 0.000 0.224 166 S C 1.013 175.586 174.600 -0.045 0.000 1.042 166 S CA 0.218 58.425 58.200 0.012 0.000 0.935 166 S CB -0.101 63.105 63.200 0.009 0.000 0.801 166 S HN 0.523 nan 8.310 nan 0.000 0.509 167 S N 0.741 116.404 115.700 -0.062 0.000 2.565 167 S HA 0.497 4.967 4.470 -0.000 0.000 0.276 167 S C 1.032 175.546 174.600 -0.143 0.000 1.326 167 S CA 0.401 58.545 58.200 -0.092 0.000 1.045 167 S CB 0.147 63.307 63.200 -0.066 0.000 0.918 167 S HN 1.486 nan 8.310 nan 0.000 0.505 168 G N 2.499 111.189 108.800 -0.183 0.000 2.182 168 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.248 168 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.248 168 G C -0.166 174.536 174.900 -0.330 0.000 1.042 168 G CA 0.169 45.127 45.100 -0.236 0.000 0.775 168 G HN 0.875 nan 8.290 nan 0.000 0.501 169 V N 0.815 120.511 119.914 -0.363 0.000 2.667 169 V HA 0.693 4.813 4.120 -0.000 0.000 0.308 169 V C -0.098 175.719 176.094 -0.462 0.000 1.048 169 V CA -1.013 61.102 62.300 -0.310 0.000 0.928 169 V CB 1.966 33.729 31.823 -0.101 0.000 1.004 169 V HN 0.364 nan 8.190 nan 0.000 0.444 170 H N 1.556 120.570 119.070 -0.093 0.000 2.761 170 H HA 0.302 4.858 4.556 -0.000 0.000 0.263 170 H C -0.518 174.613 175.328 -0.327 0.000 1.292 170 H CA -0.391 55.482 56.048 -0.292 0.000 1.540 170 H CB 1.470 30.995 29.762 -0.395 0.000 1.569 170 H HN 0.555 nan 8.280 nan 0.000 0.510 171 T N 4.228 118.724 114.554 -0.097 0.000 2.729 171 T HA 0.223 4.573 4.350 -0.000 0.000 0.296 171 T C 0.532 175.167 174.700 -0.110 0.000 0.928 171 T CA -0.224 61.871 62.100 -0.008 0.000 1.045 171 T CB -0.106 68.788 68.868 0.043 0.000 0.902 171 T HN 0.140 nan 8.240 nan 0.000 0.500 172 F N 4.878 124.897 119.950 0.114 0.000 2.389 172 F HA 0.357 4.884 4.527 -0.000 0.000 0.337 172 F C -1.381 174.468 175.800 0.082 0.000 1.112 172 F CA -2.401 55.653 58.000 0.090 0.000 1.192 172 F CB 0.232 39.279 39.000 0.080 0.000 1.185 172 F HN 0.349 nan 8.300 nan 0.000 0.552 173 P HA 0.134 nan 4.420 nan 0.000 0.269 173 P C -0.870 176.546 177.300 0.193 0.000 1.209 173 P CA -0.356 62.847 63.100 0.171 0.000 0.776 173 P CB 0.519 32.301 31.700 0.137 0.000 0.876 174 A N 2.865 125.790 122.820 0.175 0.000 2.445 174 A HA 0.388 4.708 4.320 -0.000 0.000 0.242 174 A C 0.056 177.774 177.584 0.223 0.000 1.075 174 A CA -0.100 52.070 52.037 0.220 0.000 0.777 174 A CB -0.054 19.077 19.000 0.217 0.000 1.013 174 A HN 0.386 nan 8.150 nan 0.000 0.493 175 V N 2.469 122.515 119.914 0.221 0.000 2.769 175 V HA 0.435 4.555 4.120 -0.000 0.000 0.312 175 V C -0.369 175.802 176.094 0.128 0.000 1.061 175 V CA -0.704 61.696 62.300 0.168 0.000 0.931 175 V CB 1.643 33.523 31.823 0.094 0.000 1.010 175 V HN 0.838 nan 8.190 nan 0.000 0.433 176 L N 4.094 125.330 121.223 0.023 0.000 2.312 176 L HA 0.634 4.974 4.340 -0.000 0.000 0.281 176 L C -0.288 176.503 176.870 -0.133 0.000 1.070 176 L CA 0.420 55.133 54.840 -0.211 0.000 0.805 176 L CB 1.266 43.147 42.059 -0.297 0.000 1.174 176 L HN 0.868 nan 8.230 nan 0.000 0.434 177 Q N 3.337 123.042 119.800 -0.158 0.000 2.268 177 Q HA 0.348 4.688 4.340 -0.000 0.000 0.266 177 Q C -0.602 175.325 176.000 -0.123 0.000 1.006 177 Q CA 0.042 55.781 55.803 -0.106 0.000 0.824 177 Q CB 1.421 30.125 28.738 -0.056 0.000 1.306 177 Q HN 0.867 nan 8.270 nan 0.000 0.424 178 S N 2.663 118.297 115.700 -0.111 0.000 3.484 178 S HA -0.221 4.249 4.470 -0.000 0.000 0.384 178 S C -0.195 174.312 174.600 -0.155 0.000 0.932 178 S CA 1.105 59.239 58.200 -0.110 0.000 1.293 178 S CB -1.893 61.260 63.200 -0.078 0.000 0.919 178 S HN 0.931 nan 8.310 nan 0.000 0.540 179 D N -1.568 118.710 120.400 -0.203 0.000 2.705 179 D HA -0.199 4.441 4.640 -0.000 0.000 0.187 179 D C 0.173 176.270 176.300 -0.339 0.000 1.015 179 D CA 2.092 55.925 54.000 -0.279 0.000 1.030 179 D CB -1.179 39.460 40.800 -0.267 0.000 1.100 179 D HN 0.829 nan 8.370 nan 0.000 0.439 180 L N -0.458 120.593 121.223 -0.287 0.000 2.341 180 L HA 0.527 4.867 4.340 -0.000 0.000 0.267 180 L C -0.093 176.545 176.870 -0.386 0.000 1.009 180 L CA -1.121 53.572 54.840 -0.245 0.000 0.819 180 L CB 1.237 43.227 42.059 -0.115 0.000 1.323 180 L HN -0.213 nan 8.230 nan 0.000 0.425 181 Y N -0.133 119.959 120.300 -0.345 0.000 2.335 181 Y HA 0.485 5.035 4.550 -0.000 0.000 0.323 181 Y C 0.391 176.059 175.900 -0.386 0.000 1.224 181 Y CA -0.242 57.559 58.100 -0.499 0.000 1.241 181 Y CB 1.848 39.760 38.460 -0.914 0.000 1.235 181 Y HN 0.396 nan 8.280 nan 0.000 0.492 182 T N 4.130 118.739 114.554 0.092 0.000 2.893 182 T HA 0.651 5.001 4.350 -0.000 0.000 0.293 182 T C -1.542 173.337 174.700 0.299 0.000 1.027 182 T CA -0.722 61.515 62.100 0.229 0.000 0.988 182 T CB 1.382 70.329 68.868 0.132 0.000 1.043 182 T HN 0.568 nan 8.240 nan 0.000 0.461 183 L N 2.039 123.450 121.223 0.314 0.000 2.424 183 L HA 0.866 5.206 4.340 -0.000 0.000 0.258 183 L C -1.144 175.837 176.870 0.185 0.000 0.995 183 L CA -0.444 54.546 54.840 0.250 0.000 0.821 183 L CB 2.084 44.294 42.059 0.251 0.000 1.383 183 L HN 0.824 nan 8.230 nan 0.000 0.410 184 S N 1.516 117.347 115.700 0.218 0.000 2.569 184 S HA 0.807 5.277 4.470 -0.000 0.000 0.280 184 S C -1.001 173.822 174.600 0.371 0.000 1.111 184 S CA -0.671 57.668 58.200 0.231 0.000 0.887 184 S CB 1.829 65.129 63.200 0.167 0.000 1.095 184 S HN 0.711 nan 8.310 nan 0.000 0.476 185 S N 0.677 116.584 115.700 0.345 0.000 2.569 185 S HA 0.855 5.325 4.470 -0.000 0.000 0.280 185 S C -0.967 173.941 174.600 0.513 0.000 1.111 185 S CA -0.369 58.088 58.200 0.428 0.000 0.887 185 S CB 1.495 64.906 63.200 0.353 0.000 1.095 185 S HN 1.514 nan 8.310 nan 0.000 0.476 186 S N 1.902 117.862 115.700 0.434 0.000 2.536 186 S HA 0.826 5.296 4.470 -0.000 0.000 0.287 186 S C -1.168 173.400 174.600 -0.055 0.000 1.101 186 S CA -0.688 57.654 58.200 0.236 0.000 0.950 186 S CB 1.493 64.853 63.200 0.267 0.000 1.056 186 S HN 1.003 nan 8.310 nan 0.000 0.481 187 V N 2.169 121.836 119.914 -0.411 0.000 2.709 187 V HA 0.798 4.918 4.120 -0.000 0.000 0.308 187 V C -1.041 174.787 176.094 -0.444 0.000 1.062 187 V CA -0.048 61.865 62.300 -0.645 0.000 0.901 187 V CB 2.196 33.173 31.823 -1.410 0.000 1.003 187 V HN 1.165 nan 8.190 nan 0.000 0.425 188 T N 5.884 120.251 114.554 -0.311 0.000 2.863 188 T HA 0.789 5.139 4.350 -0.000 0.000 0.285 188 T C -0.540 174.052 174.700 -0.180 0.000 1.009 188 T CA -0.313 61.661 62.100 -0.210 0.000 0.989 188 T CB 1.565 70.364 68.868 -0.115 0.000 1.004 188 T HN 1.214 nan 8.240 nan 0.000 0.455 189 V N -0.589 119.245 119.914 -0.133 0.000 3.182 189 V HA 0.875 4.995 4.120 -0.000 0.000 0.308 189 V C 0.085 176.166 176.094 -0.022 0.000 1.240 189 V CA -1.328 60.929 62.300 -0.071 0.000 1.063 189 V CB 1.327 33.121 31.823 -0.048 0.000 1.076 189 V HN 0.956 nan 8.190 nan 0.000 0.446 190 T N -1.003 113.553 114.554 0.003 0.000 2.899 190 T HA 0.280 4.630 4.350 -0.000 0.000 0.295 190 T C 1.093 175.827 174.700 0.057 0.000 1.033 190 T CA 0.411 62.524 62.100 0.022 0.000 1.084 190 T CB 0.991 69.869 68.868 0.017 0.000 0.979 190 T HN 0.879 nan 8.240 nan 0.000 0.532 191 S N 1.383 117.120 115.700 0.061 0.000 2.442 191 S HA -0.125 4.345 4.470 -0.000 0.000 0.236 191 S C 2.323 176.971 174.600 0.079 0.000 1.007 191 S CA 1.134 59.390 58.200 0.092 0.000 0.965 191 S CB -0.584 62.659 63.200 0.072 0.000 0.773 191 S HN 0.944 nan 8.310 nan 0.000 0.504 192 S N 1.207 116.938 115.700 0.051 0.000 2.447 192 S HA -0.079 4.391 4.470 -0.000 0.000 0.233 192 S C 1.757 176.382 174.600 0.042 0.000 1.006 192 S CA 1.217 59.437 58.200 0.034 0.000 0.957 192 S CB -0.804 62.408 63.200 0.021 0.000 0.773 192 S HN 0.485 nan 8.310 nan 0.000 0.507 193 T N -0.067 114.530 114.554 0.071 0.000 2.732 193 T HA 0.031 4.381 4.350 -0.000 0.000 0.261 193 T C 0.118 174.907 174.700 0.148 0.000 1.040 193 T CA 0.797 62.952 62.100 0.091 0.000 1.145 193 T CB -0.196 68.726 68.868 0.090 0.000 0.866 193 T HN 0.657 nan 8.240 nan 0.000 0.427 194 W N 2.982 124.271 121.300 -0.017 0.000 2.666 194 W HA 0.437 5.097 4.660 -0.000 0.000 0.334 194 W C -2.297 174.219 176.519 -0.005 0.000 1.051 194 W CA -2.344 54.994 57.345 -0.011 0.000 1.224 194 W CB 1.636 31.083 29.460 -0.021 0.000 1.405 194 W HN -0.129 nan 8.180 nan 0.000 0.513 195 P HA -0.035 nan 4.420 nan 0.000 0.257 195 P C 1.179 178.159 177.300 -0.534 0.000 1.281 195 P CA 0.834 63.128 63.100 -1.343 0.000 0.826 195 P CB 0.180 30.968 31.700 -1.520 0.000 1.237 196 S N -0.762 114.782 115.700 -0.260 0.000 2.383 196 S HA -0.158 4.312 4.470 -0.000 0.000 0.229 196 S C 1.003 175.550 174.600 -0.088 0.000 1.030 196 S CA 0.744 58.861 58.200 -0.138 0.000 1.002 196 S CB -0.820 62.337 63.200 -0.072 0.000 0.829 196 S HN 0.283 nan 8.310 nan 0.000 0.467 197 Q N 0.801 120.575 119.800 -0.043 0.000 2.306 197 Q HA 0.577 4.917 4.340 -0.000 0.000 0.265 197 Q C -0.935 175.106 176.000 0.068 0.000 1.022 197 Q CA -0.508 55.305 55.803 0.018 0.000 0.853 197 Q CB 1.856 30.625 28.738 0.051 0.000 1.327 197 Q HN 0.259 nan 8.270 nan 0.000 0.449 198 S N 1.669 117.419 115.700 0.083 0.000 2.548 198 S HA 0.424 4.894 4.470 -0.000 0.000 0.277 198 S C -0.500 174.234 174.600 0.223 0.000 1.315 198 S CA -0.350 57.933 58.200 0.138 0.000 1.050 198 S CB 0.177 63.434 63.200 0.094 0.000 0.918 198 S HN 0.424 nan 8.310 nan 0.000 0.497 199 I N 4.202 124.970 120.570 0.330 0.000 2.468 199 I HA 0.266 4.436 4.170 -0.000 0.000 0.284 199 I C -0.409 175.914 176.117 0.342 0.000 1.038 199 I CA -0.367 61.127 61.300 0.322 0.000 1.083 199 I CB 2.148 40.312 38.000 0.272 0.000 1.223 199 I HN 0.492 nan 8.210 nan 0.000 0.443 200 T N 4.257 118.992 114.554 0.302 0.000 2.856 200 T HA 0.242 4.592 4.350 -0.000 0.000 0.283 200 T C -0.696 174.081 174.700 0.128 0.000 1.008 200 T CA -0.378 61.846 62.100 0.207 0.000 0.997 200 T CB 1.922 70.857 68.868 0.112 0.000 0.992 200 T HN 0.585 nan 8.240 nan 0.000 0.454 201 c N 3.750 122.296 118.600 -0.089 0.000 2.347 201 c HA 0.502 5.072 4.570 -0.000 0.000 0.353 201 c C -0.061 173.833 174.090 -0.327 0.000 1.273 201 c CA -0.728 55.296 56.329 -0.508 0.000 1.861 201 c CB -1.518 40.650 42.510 -0.571 0.000 2.420 201 c HN 0.923 nan 8.230 nan 0.000 0.542 202 N N 4.248 122.729 118.700 -0.365 0.000 2.511 202 N HA 0.507 5.247 4.740 -0.000 0.000 0.249 202 N C -1.201 174.165 175.510 -0.240 0.000 0.971 202 N CA -0.504 52.410 53.050 -0.225 0.000 0.938 202 N CB 1.632 40.029 38.487 -0.151 0.000 1.131 202 N HN 0.455 nan 8.380 nan 0.000 0.505 203 V N 1.312 121.104 119.914 -0.203 0.000 2.483 203 V HA 0.815 4.935 4.120 -0.000 0.000 0.295 203 V C -0.187 175.823 176.094 -0.140 0.000 1.035 203 V CA -0.745 61.437 62.300 -0.196 0.000 0.896 203 V CB 1.390 33.081 31.823 -0.219 0.000 0.986 203 V HN 0.723 nan 8.190 nan 0.000 0.447 204 A N 3.113 125.858 122.820 -0.125 0.000 2.353 204 A HA 0.617 4.937 4.320 -0.000 0.000 0.299 204 A C -0.794 176.765 177.584 -0.041 0.000 1.089 204 A CA -0.470 51.521 52.037 -0.077 0.000 0.736 204 A CB 0.778 19.733 19.000 -0.074 0.000 1.195 204 A HN 0.966 nan 8.150 nan 0.000 0.447 205 H N 5.137 124.130 119.070 -0.128 0.000 2.736 205 H HA 0.294 4.850 4.556 -0.000 0.000 0.271 205 H C -2.261 173.030 175.328 -0.061 0.000 1.184 205 H CA -1.900 54.081 56.048 -0.112 0.000 1.378 205 H CB 1.608 31.304 29.762 -0.110 0.000 1.428 205 H HN 0.370 nan 8.280 nan 0.000 0.500 206 P HA -0.110 nan 4.420 nan 0.000 0.218 206 P C 1.385 178.507 177.300 -0.298 0.000 1.148 206 P CA 1.378 64.341 63.100 -0.228 0.000 0.822 206 P CB 0.227 31.825 31.700 -0.170 0.000 0.784 207 A N 0.251 122.735 122.820 -0.559 0.000 1.940 207 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 207 A C 2.194 179.663 177.584 -0.191 0.000 1.176 207 A CA 2.342 54.143 52.037 -0.393 0.000 0.631 207 A CB -1.405 17.324 19.000 -0.452 0.000 0.814 207 A HN 0.367 nan 8.150 nan 0.000 0.446 208 S N -1.974 113.632 115.700 -0.157 0.000 2.556 208 S HA 0.251 4.721 4.470 -0.000 0.000 0.216 208 S C 0.549 175.170 174.600 0.035 0.000 0.970 208 S CA 0.690 58.941 58.200 0.086 0.000 0.912 208 S CB -0.309 63.084 63.200 0.321 0.000 0.790 208 S HN 0.807 nan 8.310 nan 0.000 0.504 209 S N 1.495 117.178 115.700 -0.028 0.000 3.711 209 S HA -0.120 4.350 4.470 -0.000 0.000 0.374 209 S C 0.180 174.781 174.600 0.001 0.000 0.969 209 S CA 0.875 59.062 58.200 -0.021 0.000 1.198 209 S CB -2.517 60.675 63.200 -0.013 0.000 0.903 209 S HN 1.163 nan 8.310 nan 0.000 0.493 210 T N -1.350 113.213 114.554 0.014 0.000 2.848 210 T HA 0.697 5.047 4.350 -0.000 0.000 0.285 210 T C -0.950 173.746 174.700 -0.006 0.000 0.995 210 T CA -0.942 61.168 62.100 0.017 0.000 0.970 210 T CB 1.899 70.794 68.868 0.046 0.000 0.976 210 T HN 0.241 nan 8.240 nan 0.000 0.441 211 K N 2.486 122.873 120.400 -0.022 0.000 2.463 211 K HA 0.675 4.995 4.320 -0.000 0.000 0.255 211 K C -1.326 175.248 176.600 -0.045 0.000 0.942 211 K CA -0.893 55.370 56.287 -0.040 0.000 0.814 211 K CB 2.552 35.029 32.500 -0.038 0.000 1.122 211 K HN 0.507 nan 8.250 nan 0.000 0.425 212 V N 2.321 122.195 119.914 -0.066 0.000 2.656 212 V HA 0.341 4.461 4.120 -0.000 0.000 0.307 212 V C -0.884 175.163 176.094 -0.079 0.000 1.051 212 V CA -0.967 61.292 62.300 -0.067 0.000 0.893 212 V CB 2.083 33.856 31.823 -0.083 0.000 0.999 212 V HN 0.703 nan 8.190 nan 0.000 0.426 213 D N 3.671 124.037 120.400 -0.055 0.000 2.391 213 D HA 0.466 5.106 4.640 -0.000 0.000 0.245 213 D C -0.575 175.707 176.300 -0.030 0.000 1.069 213 D CA -0.532 53.438 54.000 -0.051 0.000 0.831 213 D CB 2.188 42.973 40.800 -0.025 0.000 1.204 213 D HN 0.287 nan 8.370 nan 0.000 0.503 214 K N 1.905 122.284 120.400 -0.034 0.000 2.559 214 K HA 0.201 4.521 4.320 -0.000 0.000 0.249 214 K C -0.167 176.470 176.600 0.062 0.000 0.958 214 K CA -0.614 55.680 56.287 0.011 0.000 0.901 214 K CB 2.530 35.029 32.500 -0.001 0.000 1.124 214 K HN 0.276 nan 8.250 nan 0.000 0.437 215 K N 4.164 124.620 120.400 0.092 0.000 2.412 215 K HA 0.113 4.433 4.320 -0.000 0.000 0.284 215 K C 0.113 176.831 176.600 0.197 0.000 1.046 215 K CA -0.439 55.937 56.287 0.149 0.000 0.999 215 K CB 0.457 33.032 32.500 0.125 0.000 0.941 215 K HN 0.382 nan 8.250 nan 0.000 0.474 216 I N 5.150 125.888 120.570 0.279 0.000 2.505 216 I HA 0.039 4.209 4.170 -0.000 0.000 0.287 216 I C 0.457 176.843 176.117 0.449 0.000 1.104 216 I CA 0.429 61.924 61.300 0.325 0.000 1.387 216 I CB 0.378 38.540 38.000 0.271 0.000 1.404 216 I HN 0.630 nan 8.210 nan 0.000 0.528 217 E N 7.920 128.325 120.200 0.342 0.000 2.191 217 E HA 0.461 4.811 4.350 -0.000 0.000 0.274 217 E C -2.267 174.529 176.600 0.327 0.000 0.948 217 E CA -1.865 54.701 56.400 0.276 0.000 0.802 217 E CB 1.451 31.241 29.700 0.149 0.000 1.137 217 E HN 0.278 nan 8.360 nan 0.000 0.397 218 P HA 0.106 nan 4.420 nan 0.000 0.268 218 P C -0.381 177.002 177.300 0.139 0.000 1.205 218 P CA -0.008 63.219 63.100 0.211 0.000 0.771 218 P CB 0.530 32.203 31.700 -0.045 0.000 0.858 219 R N 1.519 122.107 120.500 0.147 0.000 2.442 219 R HA 0.457 4.797 4.340 -0.000 0.000 0.291 219 R C 1.004 177.341 176.300 0.060 0.000 1.069 219 R CA -0.062 56.093 56.100 0.093 0.000 1.022 219 R CB 0.396 30.748 30.300 0.086 0.000 0.976 219 R HN 0.598 nan 8.270 nan 0.000 0.443 220 G N 2.863 111.689 108.800 0.043 0.000 2.642 220 G HA2 0.493 4.453 3.960 -0.000 0.000 0.291 220 G HA3 0.493 4.453 3.960 -0.000 0.000 0.291 220 G C -1.743 173.171 174.900 0.024 0.000 1.345 220 G CA -0.899 44.217 45.100 0.027 0.000 1.043 220 G HN 0.419 nan 8.290 nan 0.000 0.528 221 P HA 0.000 nan 4.420 nan 0.000 0.216 221 P CA 0.000 63.108 63.100 0.014 0.000 0.800 221 P CB 0.000 31.706 31.700 0.010 0.000 0.726