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 2vdo_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 0.000 176.556 176.600 -0.073 0.000 1.382 1 E CA 0.000 56.371 56.400 -0.049 0.000 0.976 1 E CB 0.000 29.678 29.700 -0.037 0.000 0.812 2 V N 4.083 123.873 119.914 -0.205 0.000 2.529 2 V HA 0.135 4.254 4.120 -0.000 0.000 0.292 2 V C 0.138 176.066 176.094 -0.276 0.000 1.028 2 V CA 0.768 62.885 62.300 -0.306 0.000 1.074 2 V CB 1.119 32.425 31.823 -0.861 0.000 0.958 2 V HN 0.618 nan 8.190 nan 0.000 0.481 3 Q N 3.957 123.758 119.800 0.002 0.000 2.268 3 Q HA 0.505 4.845 4.340 -0.000 0.000 0.266 3 Q C -1.949 174.132 176.000 0.135 0.000 1.006 3 Q CA -0.842 54.967 55.803 0.011 0.000 0.824 3 Q CB 2.002 30.741 28.738 0.001 0.000 1.306 3 Q HN 0.604 nan 8.270 nan 0.000 0.424 4 L N 3.358 124.636 121.223 0.091 0.000 2.265 4 L HA 0.381 4.721 4.340 -0.000 0.000 0.289 4 L C -0.495 176.401 176.870 0.043 0.000 1.033 4 L CA 0.139 55.031 54.840 0.087 0.000 0.814 4 L CB 1.532 43.627 42.059 0.062 0.000 1.203 4 L HN 0.522 nan 8.230 nan 0.000 0.423 5 Q N 3.707 123.514 119.800 0.012 0.000 2.400 5 Q HA 0.391 4.731 4.340 -0.000 0.000 0.255 5 Q C -0.790 175.218 176.000 0.014 0.000 1.008 5 Q CA -0.354 55.456 55.803 0.011 0.000 0.841 5 Q CB 1.515 30.248 28.738 -0.008 0.000 1.220 5 Q HN 0.542 nan 8.270 nan 0.000 0.474 6 Q N 0.773 120.598 119.800 0.043 0.000 2.260 6 Q HA 0.338 4.678 4.340 -0.000 0.000 0.238 6 Q C 0.086 176.125 176.000 0.064 0.000 0.948 6 Q CA -0.492 55.355 55.803 0.073 0.000 0.895 6 Q CB 1.295 30.099 28.738 0.109 0.000 1.218 6 Q HN 0.649 nan 8.270 nan 0.000 0.470 7 S N -0.131 115.617 115.700 0.080 0.000 2.624 7 S HA 0.468 4.938 4.470 -0.000 0.000 0.263 7 S C 0.470 175.101 174.600 0.050 0.000 1.287 7 S CA -0.573 57.661 58.200 0.057 0.000 0.990 7 S CB 0.754 63.992 63.200 0.063 0.000 0.950 7 S HN 0.696 nan 8.310 nan 0.000 0.561 8 G N -0.333 108.487 108.800 0.034 0.000 2.616 8 G HA2 0.515 4.475 3.960 -0.000 0.000 0.268 8 G HA3 0.515 4.475 3.960 -0.000 0.000 0.268 8 G C 0.220 175.135 174.900 0.025 0.000 1.213 8 G CA -0.565 44.550 45.100 0.025 0.000 0.926 8 G HN 1.255 nan 8.290 nan 0.000 0.523 9 A N 0.037 122.868 122.820 0.018 0.000 2.561 9 A HA 0.386 4.706 4.320 -0.000 0.000 0.234 9 A C 0.347 177.942 177.584 0.017 0.000 1.055 9 A CA 0.413 52.461 52.037 0.019 0.000 0.756 9 A CB 0.129 19.132 19.000 0.005 0.000 0.986 9 A HN 0.521 nan 8.150 nan 0.000 0.505 10 E N 0.816 121.032 120.200 0.027 0.000 2.187 10 E HA 0.436 4.786 4.350 -0.000 0.000 0.268 10 E C -1.532 175.092 176.600 0.040 0.000 0.896 10 E CA -0.722 55.693 56.400 0.025 0.000 0.766 10 E CB 1.986 31.694 29.700 0.014 0.000 1.142 10 E HN 0.476 nan 8.360 nan 0.000 0.408 11 L N 4.326 125.574 121.223 0.042 0.000 2.316 11 L HA 0.393 4.733 4.340 -0.000 0.000 0.280 11 L C -1.008 175.910 176.870 0.080 0.000 1.006 11 L CA -0.802 54.082 54.840 0.074 0.000 0.836 11 L CB 1.144 43.242 42.059 0.065 0.000 1.221 11 L HN 0.303 nan 8.230 nan 0.000 0.418 12 V N 1.613 121.579 119.914 0.087 0.000 3.040 12 V HA 0.668 4.788 4.120 -0.000 0.000 0.312 12 V C -0.393 175.742 176.094 0.067 0.000 1.115 12 V CA -1.088 61.249 62.300 0.061 0.000 0.998 12 V CB 1.855 33.696 31.823 0.030 0.000 1.042 12 V HN 0.623 nan 8.190 nan 0.000 0.433 13 K N 2.158 122.584 120.400 0.044 0.000 2.118 13 K HA 0.508 4.828 4.320 -0.000 0.000 0.267 13 K C -2.651 173.962 176.600 0.021 0.000 0.991 13 K CA -1.699 54.607 56.287 0.033 0.000 0.916 13 K CB 1.407 33.919 32.500 0.020 0.000 1.041 13 K HN 0.552 nan 8.250 nan 0.000 0.455 14 P HA -0.052 nan 4.420 nan 0.000 0.268 14 P C 0.637 177.938 177.300 0.001 0.000 1.205 14 P CA 0.545 63.651 63.100 0.010 0.000 0.771 14 P CB 0.582 32.284 31.700 0.003 0.000 0.858 15 G N 0.791 109.591 108.800 -0.001 0.000 2.225 15 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.254 15 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.254 15 G C 0.446 175.340 174.900 -0.011 0.000 0.988 15 G CA 0.288 45.384 45.100 -0.007 0.000 0.625 15 G HN 0.891 nan 8.290 nan 0.000 0.527 16 A N -0.368 122.446 122.820 -0.009 0.000 2.274 16 A HA 0.898 5.218 4.320 -0.000 0.000 0.297 16 A C 0.618 178.187 177.584 -0.025 0.000 1.191 16 A CA 0.813 52.841 52.037 -0.015 0.000 0.889 16 A CB 0.832 19.827 19.000 -0.009 0.000 1.294 16 A HN 1.045 nan 8.150 nan 0.000 0.506 17 S N -2.112 113.567 115.700 -0.035 0.000 2.600 17 S HA 0.676 5.146 4.470 -0.000 0.000 0.300 17 S C -1.014 173.550 174.600 -0.060 0.000 1.087 17 S CA -0.476 57.692 58.200 -0.053 0.000 0.965 17 S CB 1.669 64.833 63.200 -0.061 0.000 1.089 17 S HN 1.108 nan 8.310 nan 0.000 0.496 18 V N 1.478 121.339 119.914 -0.089 0.000 3.049 18 V HA 0.678 4.798 4.120 -0.000 0.000 0.309 18 V C -1.616 174.393 176.094 -0.141 0.000 1.148 18 V CA -0.711 61.529 62.300 -0.100 0.000 0.990 18 V CB 2.201 33.965 31.823 -0.098 0.000 1.039 18 V HN 0.834 nan 8.190 nan 0.000 0.430 19 K N 5.410 125.738 120.400 -0.120 0.000 2.579 19 K HA 0.625 4.945 4.320 -0.000 0.000 0.250 19 K C -1.515 175.036 176.600 -0.081 0.000 0.952 19 K CA -0.572 55.641 56.287 -0.123 0.000 0.857 19 K CB 1.281 33.724 32.500 -0.095 0.000 1.123 19 K HN 0.679 nan 8.250 nan 0.000 0.433 20 L N 2.427 123.548 121.223 -0.170 0.000 2.360 20 L HA 0.504 4.844 4.340 -0.000 0.000 0.271 20 L C 0.245 177.133 176.870 0.029 0.000 1.057 20 L CA -0.761 54.013 54.840 -0.110 0.000 0.803 20 L CB 1.673 43.578 42.059 -0.256 0.000 1.207 20 L HN 0.687 nan 8.230 nan 0.000 0.445 21 S N 0.320 116.105 115.700 0.141 0.000 2.599 21 S HA 0.638 5.108 4.470 -0.000 0.000 0.294 21 S C -0.995 173.703 174.600 0.163 0.000 1.094 21 S CA -0.793 57.462 58.200 0.092 0.000 0.931 21 S CB 2.023 65.218 63.200 -0.009 0.000 1.093 21 S HN 0.743 nan 8.310 nan 0.000 0.488 22 c N 2.736 121.357 118.600 0.034 0.000 2.522 22 c HA 0.721 5.291 4.570 -0.000 0.000 0.344 22 c C -0.426 173.587 174.090 -0.128 0.000 1.104 22 c CA 0.002 56.319 56.329 -0.020 0.000 1.317 22 c CB -0.110 42.329 42.510 -0.119 0.000 1.896 22 c HN 0.968 nan 8.230 nan 0.000 0.443 23 T N 5.034 119.520 114.554 -0.112 0.000 2.767 23 T HA 0.627 4.977 4.350 -0.000 0.000 0.284 23 T C 0.345 174.937 174.700 -0.181 0.000 0.973 23 T CA -0.051 61.956 62.100 -0.155 0.000 0.996 23 T CB 1.370 70.166 68.868 -0.120 0.000 0.927 23 T HN 1.058 nan 8.240 nan 0.000 0.456 24 A N 2.941 125.564 122.820 -0.328 0.000 2.450 24 A HA 0.569 4.889 4.320 -0.000 0.000 0.255 24 A C 0.518 177.811 177.584 -0.484 0.000 1.096 24 A CA -0.364 51.278 52.037 -0.659 0.000 0.778 24 A CB 0.242 18.414 19.000 -1.380 0.000 1.031 24 A HN 0.687 nan 8.150 nan 0.000 0.494 25 S N 1.502 117.014 115.700 -0.313 0.000 2.532 25 S HA 0.584 5.054 4.470 -0.000 0.000 0.299 25 S C 0.700 175.295 174.600 -0.010 0.000 1.105 25 S CA 0.583 58.695 58.200 -0.146 0.000 1.018 25 S CB 0.822 63.988 63.200 -0.058 0.000 1.021 25 S HN 2.539 nan 8.310 nan 0.000 0.483 26 G N 2.980 111.769 108.800 -0.018 0.000 2.159 26 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.256 26 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.256 26 G C -0.131 174.890 174.900 0.202 0.000 0.977 26 G CA 0.854 46.001 45.100 0.077 0.000 0.652 26 G HN 1.753 nan 8.290 nan 0.000 0.531 27 F N -2.034 117.876 119.950 -0.067 0.000 2.877 27 F HA 0.725 5.252 4.527 -0.000 0.000 0.319 27 F C -1.110 174.657 175.800 -0.055 0.000 1.174 27 F CA -2.054 55.911 58.000 -0.058 0.000 0.903 27 F CB 0.327 39.288 39.000 -0.066 0.000 1.357 27 F HN -0.081 nan 8.300 nan 0.000 0.472 28 N N 1.506 120.183 118.700 -0.037 0.000 2.430 28 N HA 0.319 5.059 4.740 -0.000 0.000 0.292 28 N C 0.615 176.079 175.510 -0.076 0.000 1.051 28 N CA -0.456 52.501 53.050 -0.154 0.000 0.917 28 N CB 2.221 40.681 38.487 -0.045 0.000 1.164 28 N HN 0.831 nan 8.380 nan 0.000 0.484 29 I N 2.758 123.206 120.570 -0.203 0.000 2.423 29 I HA -0.240 3.930 4.170 -0.000 0.000 0.254 29 I C 2.051 178.182 176.117 0.023 0.000 1.151 29 I CA 1.543 62.802 61.300 -0.070 0.000 1.421 29 I CB 0.012 37.936 38.000 -0.126 0.000 1.079 29 I HN 0.569 nan 8.210 nan 0.000 0.431 30 K N -0.953 119.439 120.400 -0.012 0.000 2.525 30 K HA -0.063 4.257 4.320 -0.000 0.000 0.192 30 K C 1.163 177.738 176.600 -0.041 0.000 1.029 30 K CA 0.902 57.170 56.287 -0.031 0.000 1.029 30 K CB -0.285 32.190 32.500 -0.042 0.000 0.814 30 K HN 0.196 nan 8.250 nan 0.000 0.503 31 D N 1.841 122.251 120.400 0.017 0.000 2.178 31 D HA -0.089 4.551 4.640 -0.000 0.000 0.201 31 D C 0.992 177.209 176.300 -0.139 0.000 0.980 31 D CA 1.640 55.631 54.000 -0.015 0.000 0.842 31 D CB 0.155 41.005 40.800 0.083 0.000 0.948 31 D HN 0.574 nan 8.370 nan 0.000 0.472 32 T N -3.794 110.675 114.554 -0.142 0.000 2.787 32 T HA 0.375 4.725 4.350 -0.000 0.000 0.297 32 T C -0.335 174.236 174.700 -0.216 0.000 1.221 32 T CA -0.939 60.994 62.100 -0.278 0.000 1.006 32 T CB 0.693 69.444 68.868 -0.194 0.000 1.328 32 T HN -0.049 nan 8.240 nan 0.000 0.509 33 Y N 0.038 120.203 120.300 -0.224 0.000 2.683 33 Y HA 0.404 4.954 4.550 -0.000 0.000 0.340 33 Y C 0.485 176.262 175.900 -0.204 0.000 1.245 33 Y CA -0.392 57.573 58.100 -0.226 0.000 1.485 33 Y CB 0.553 38.864 38.460 -0.249 0.000 1.328 33 Y HN 0.382 nan 8.280 nan 0.000 0.603 34 V N 4.010 123.879 119.914 -0.075 0.000 2.487 34 V HA 0.279 4.399 4.120 -0.000 0.000 0.298 34 V C -0.274 175.638 176.094 -0.303 0.000 1.028 34 V CA -0.949 61.262 62.300 -0.148 0.000 0.860 34 V CB 1.293 33.047 31.823 -0.115 0.000 0.991 34 V HN 0.732 nan 8.190 nan 0.000 0.427 35 H N 2.006 120.952 119.070 -0.206 0.000 2.616 35 H HA 0.451 5.007 4.556 -0.000 0.000 0.353 35 H C -1.512 173.581 175.328 -0.392 0.000 1.170 35 H CA -0.558 55.393 56.048 -0.161 0.000 1.212 35 H CB 2.224 31.992 29.762 0.011 0.000 1.653 35 H HN 0.598 nan 8.280 nan 0.000 0.537 36 W N 0.947 122.191 121.300 -0.093 0.000 2.656 36 W HA 0.473 5.133 4.660 -0.000 0.000 0.327 36 W C -0.876 175.575 176.519 -0.113 0.000 1.041 36 W CA -0.464 56.826 57.345 -0.091 0.000 1.229 36 W CB 1.723 31.112 29.460 -0.118 0.000 1.397 36 W HN 0.145 nan 8.180 nan 0.000 0.479 37 V N 3.094 123.173 119.914 0.276 0.000 2.789 37 V HA 0.456 4.576 4.120 -0.000 0.000 0.311 37 V C -0.534 175.752 176.094 0.320 0.000 1.073 37 V CA -1.547 60.911 62.300 0.263 0.000 0.921 37 V CB 1.945 33.946 31.823 0.296 0.000 1.009 37 V HN 0.408 nan 8.190 nan 0.000 0.426 38 K N 3.121 123.621 120.400 0.167 0.000 2.182 38 K HA 0.628 4.948 4.320 -0.000 0.000 0.262 38 K C -0.860 175.790 176.600 0.083 0.000 0.957 38 K CA -0.537 55.720 56.287 -0.050 0.000 0.842 38 K CB 1.703 34.158 32.500 -0.075 0.000 1.099 38 K HN 0.786 nan 8.250 nan 0.000 0.438 39 Q N 4.119 123.938 119.800 0.032 0.000 2.321 39 Q HA 0.359 4.699 4.340 -0.000 0.000 0.270 39 Q C -1.393 174.628 176.000 0.036 0.000 1.032 39 Q CA -0.792 55.081 55.803 0.117 0.000 0.784 39 Q CB 1.529 30.436 28.738 0.280 0.000 1.264 39 Q HN 0.589 nan 8.270 nan 0.000 0.448 40 R N 3.573 124.107 120.500 0.057 0.000 2.750 40 R HA 0.348 4.688 4.340 -0.000 0.000 0.281 40 R C -1.974 174.363 176.300 0.060 0.000 0.972 40 R CA -2.011 54.120 56.100 0.052 0.000 0.912 40 R CB 1.531 31.864 30.300 0.056 0.000 1.187 40 R HN 0.472 nan 8.270 nan 0.000 0.464 41 P HA -0.232 nan 4.420 nan 0.000 0.215 41 P C 0.759 178.089 177.300 0.049 0.000 1.157 41 P CA 1.356 64.489 63.100 0.055 0.000 0.874 41 P CB 0.358 32.092 31.700 0.058 0.000 0.790 42 E N -0.780 119.450 120.200 0.050 0.000 2.060 42 E HA -0.143 4.207 4.350 -0.000 0.000 0.189 42 E C 1.765 178.393 176.600 0.047 0.000 0.974 42 E CA 0.685 57.112 56.400 0.045 0.000 0.808 42 E CB -0.090 29.636 29.700 0.043 0.000 0.768 42 E HN 0.092 nan 8.360 nan 0.000 0.453 43 Q N -0.156 119.677 119.800 0.056 0.000 2.424 43 Q HA 0.203 4.543 4.340 -0.000 0.000 0.204 43 Q C 0.686 176.731 176.000 0.074 0.000 0.933 43 Q CA 0.561 56.403 55.803 0.064 0.000 0.929 43 Q CB 1.037 29.818 28.738 0.072 0.000 1.037 43 Q HN 0.421 nan 8.270 nan 0.000 0.511 44 G N 0.194 109.037 108.800 0.070 0.000 2.553 44 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.242 44 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.242 44 G C -0.841 174.119 174.900 0.100 0.000 1.277 44 G CA -0.556 44.588 45.100 0.072 0.000 0.910 44 G HN 0.167 nan 8.290 nan 0.000 0.576 45 L N 1.046 122.335 121.223 0.110 0.000 2.289 45 L HA 0.620 4.960 4.340 -0.000 0.000 0.285 45 L C 0.325 177.314 176.870 0.198 0.000 1.049 45 L CA -0.288 54.646 54.840 0.157 0.000 0.804 45 L CB 1.394 43.542 42.059 0.148 0.000 1.195 45 L HN 0.607 nan 8.230 nan 0.000 0.428 46 E N 2.214 122.558 120.200 0.240 0.000 2.256 46 E HA 0.147 4.497 4.350 -0.000 0.000 0.268 46 E C -1.630 175.161 176.600 0.318 0.000 0.877 46 E CA -0.743 55.840 56.400 0.305 0.000 0.757 46 E CB 2.261 32.185 29.700 0.373 0.000 1.183 46 E HN 0.412 nan 8.360 nan 0.000 0.418 47 W N 5.104 126.499 121.300 0.158 0.000 2.304 47 W HA 0.241 4.901 4.660 0.000 0.000 0.313 47 W C -0.070 176.495 176.519 0.077 0.000 1.323 47 W CA -0.003 57.408 57.345 0.109 0.000 1.223 47 W CB 0.400 29.921 29.460 0.101 0.000 1.237 47 W HN 0.649 nan 8.180 nan 0.000 0.535 48 I N 4.601 124.826 120.570 -0.575 0.000 2.556 48 I HA 0.330 4.500 4.170 -0.000 0.000 0.251 48 I C 1.460 177.025 176.117 -0.921 0.000 1.105 48 I CA 0.971 61.803 61.300 -0.781 0.000 1.436 48 I CB -0.421 37.161 38.000 -0.697 0.000 1.139 48 I HN 0.593 nan 8.210 nan 0.000 0.438 49 G N 0.682 108.614 108.800 -1.446 0.000 2.323 49 G HA2 0.428 4.388 3.960 -0.000 0.000 0.291 49 G HA3 0.428 4.388 3.960 -0.000 0.000 0.291 49 G C -1.558 172.869 174.900 -0.789 0.000 1.278 49 G CA -0.777 43.401 45.100 -1.538 0.000 0.860 49 G HN 0.261 nan 8.290 nan 0.000 0.504 50 R N -1.385 118.849 120.500 -0.443 0.000 2.764 50 R HA 0.858 5.197 4.340 -0.000 0.000 0.270 50 R C -1.712 174.438 176.300 -0.251 0.000 1.014 50 R CA -0.986 54.932 56.100 -0.304 0.000 0.904 50 R CB 1.980 32.018 30.300 -0.436 0.000 1.236 50 R HN 0.930 nan 8.270 nan 0.000 0.466 51 I N 0.732 121.216 120.570 -0.143 0.000 2.730 51 I HA 0.310 4.480 4.170 -0.000 0.000 0.298 51 I C -1.492 174.679 176.117 0.091 0.000 1.089 51 I CA -0.814 60.476 61.300 -0.017 0.000 1.041 51 I CB 2.465 40.480 38.000 0.025 0.000 1.235 51 I HN 0.765 nan 8.210 nan 0.000 0.423 52 D N 8.175 128.667 120.400 0.154 0.000 2.456 52 D HA 0.365 5.004 4.640 -0.000 0.000 0.219 52 D C -2.023 174.279 176.300 0.002 0.000 1.126 52 D CA -2.419 51.651 54.000 0.117 0.000 0.890 52 D CB 1.602 42.496 40.800 0.158 0.000 1.025 52 D HN 0.211 nan 8.370 nan 0.000 0.511 53 P HA -0.018 nan 4.420 nan 0.000 0.226 53 P C 0.991 178.257 177.300 -0.056 0.000 1.153 53 P CA 0.585 63.670 63.100 -0.026 0.000 0.777 53 P CB 0.271 31.962 31.700 -0.015 0.000 0.794 54 A N 1.008 123.783 122.820 -0.075 0.000 1.972 54 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 54 A C 1.713 179.229 177.584 -0.114 0.000 1.169 54 A CA 2.203 54.191 52.037 -0.082 0.000 0.635 54 A CB -1.077 17.873 19.000 -0.084 0.000 0.810 54 A HN 0.379 nan 8.150 nan 0.000 0.446 55 N N -4.426 114.168 118.700 -0.177 0.000 2.118 55 N HA 0.310 5.050 4.740 -0.000 0.000 0.226 55 N C 0.867 176.087 175.510 -0.484 0.000 1.305 55 N CA 1.105 53.945 53.050 -0.350 0.000 0.890 55 N CB 0.101 38.298 38.487 -0.482 0.000 1.118 55 N HN 0.740 nan 8.380 nan 0.000 0.511 56 G N -0.733 107.909 108.800 -0.264 0.000 2.199 56 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.254 56 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.254 56 G C -0.614 174.252 174.900 -0.057 0.000 0.982 56 G CA 0.253 45.263 45.100 -0.150 0.000 0.632 56 G HN 0.300 nan 8.290 nan 0.000 0.529 57 Y N 2.249 122.584 120.300 0.057 0.000 2.511 57 Y HA 0.463 5.013 4.550 -0.000 0.000 0.332 57 Y C 1.349 177.271 175.900 0.037 0.000 1.177 57 Y CA 0.032 58.169 58.100 0.062 0.000 1.422 57 Y CB 0.596 39.104 38.460 0.080 0.000 1.271 57 Y HN 0.375 nan 8.280 nan 0.000 0.550 58 T N 1.322 115.985 114.554 0.182 0.000 2.916 58 T HA 0.752 5.102 4.350 -0.000 0.000 0.292 58 T C -0.814 173.838 174.700 -0.080 0.000 1.055 58 T CA -1.258 60.819 62.100 -0.038 0.000 1.009 58 T CB 2.314 71.102 68.868 -0.132 0.000 1.118 58 T HN 0.311 nan 8.240 nan 0.000 0.497 59 K N 1.148 121.395 120.400 -0.255 0.000 2.426 59 K HA 0.535 4.855 4.320 -0.000 0.000 0.251 59 K C -1.689 174.668 176.600 -0.405 0.000 0.941 59 K CA -0.592 55.632 56.287 -0.105 0.000 0.808 59 K CB 2.357 34.939 32.500 0.138 0.000 1.265 59 K HN 0.775 nan 8.250 nan 0.000 0.432 60 Y N -0.354 120.004 120.300 0.096 0.000 2.545 60 Y HA 0.166 4.715 4.550 -0.000 0.000 0.348 60 Y C 0.194 176.201 175.900 0.179 0.000 1.002 60 Y CA -0.942 57.153 58.100 -0.007 0.000 1.039 60 Y CB 1.568 40.045 38.460 0.028 0.000 1.271 60 Y HN 0.503 nan 8.280 nan 0.000 0.467 61 D N 3.296 123.906 120.400 0.351 0.000 2.383 61 D HA 0.101 4.741 4.640 -0.000 0.000 0.252 61 D C -1.854 174.660 176.300 0.356 0.000 1.166 61 D CA -1.579 52.705 54.000 0.473 0.000 0.879 61 D CB 1.750 42.901 40.800 0.584 0.000 1.164 61 D HN 0.259 nan 8.370 nan 0.000 0.462 62 P HA -0.193 nan 4.420 nan 0.000 0.218 62 P C 0.954 178.298 177.300 0.074 0.000 1.150 62 P CA 1.594 64.782 63.100 0.146 0.000 0.841 62 P CB 0.228 31.995 31.700 0.111 0.000 0.784 63 K N -2.060 118.364 120.400 0.039 0.000 2.211 63 K HA -0.113 4.207 4.320 -0.000 0.000 0.204 63 K C 1.124 177.499 176.600 -0.376 0.000 1.047 63 K CA 1.206 57.374 56.287 -0.198 0.000 0.935 63 K CB -0.398 31.904 32.500 -0.330 0.000 0.728 63 K HN 0.238 nan 8.250 nan 0.000 0.452 64 F N 0.096 120.077 119.950 0.052 0.000 2.682 64 F HA 0.162 4.689 4.527 -0.000 0.000 0.308 64 F C 0.474 176.224 175.800 -0.083 0.000 1.093 64 F CA -0.724 57.282 58.000 0.010 0.000 1.244 64 F CB 0.276 39.304 39.000 0.046 0.000 1.052 64 F HN -0.147 nan 8.300 nan 0.000 0.573 65 Q N 0.714 120.543 119.800 0.048 0.000 2.289 65 Q HA 0.396 4.736 4.340 -0.000 0.000 0.273 65 Q C 1.214 177.146 176.000 -0.114 0.000 1.029 65 Q CA 1.268 57.009 55.803 -0.103 0.000 0.896 65 Q CB 0.612 29.335 28.738 -0.025 0.000 1.182 65 Q HN 0.526 nan 8.270 nan 0.000 0.385 66 G N 3.545 112.232 108.800 -0.189 0.000 2.199 66 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.254 66 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.254 66 G C 0.746 175.590 174.900 -0.093 0.000 0.982 66 G CA 0.613 45.638 45.100 -0.125 0.000 0.632 66 G HN 0.637 nan 8.290 nan 0.000 0.529 67 K N 0.222 120.578 120.400 -0.073 0.000 2.286 67 K HA 0.675 4.995 4.320 -0.000 0.000 0.203 67 K C 1.349 177.919 176.600 -0.051 0.000 1.078 67 K CA 0.869 57.139 56.287 -0.029 0.000 0.957 67 K CB 0.261 32.786 32.500 0.043 0.000 1.018 67 K HN 0.744 nan 8.250 nan 0.000 0.484 68 A N 1.248 124.035 122.820 -0.055 0.000 2.301 68 A HA 0.463 4.783 4.320 -0.000 0.000 0.298 68 A C -0.941 176.535 177.584 -0.180 0.000 1.185 68 A CA -0.335 51.650 52.037 -0.087 0.000 0.830 68 A CB 1.071 20.072 19.000 0.002 0.000 1.112 68 A HN 0.251 nan 8.150 nan 0.000 0.508 69 T N 3.258 117.756 114.554 -0.093 0.000 2.847 69 T HA 0.486 4.836 4.350 -0.000 0.000 0.291 69 T C -0.382 174.354 174.700 0.060 0.000 0.998 69 T CA 0.016 62.117 62.100 0.001 0.000 0.967 69 T CB 0.536 69.376 68.868 -0.047 0.000 0.954 69 T HN 0.466 nan 8.240 nan 0.000 0.441 70 I N 3.856 124.560 120.570 0.223 0.000 2.353 70 I HA 0.504 4.674 4.170 -0.000 0.000 0.293 70 I C 0.846 177.044 176.117 0.135 0.000 0.992 70 I CA -0.440 60.926 61.300 0.109 0.000 1.268 70 I CB 1.473 39.527 38.000 0.090 0.000 1.387 70 I HN 0.693 nan 8.210 nan 0.000 0.478 71 T N 2.429 117.078 114.554 0.158 0.000 2.864 71 T HA 0.934 5.284 4.350 -0.000 0.000 0.289 71 T C -0.739 174.114 174.700 0.254 0.000 1.082 71 T CA -0.973 61.228 62.100 0.168 0.000 1.009 71 T CB 2.248 71.183 68.868 0.112 0.000 1.234 71 T HN 0.737 nan 8.240 nan 0.000 0.526 72 A N 0.416 123.362 122.820 0.210 0.000 2.574 72 A HA 0.706 5.026 4.320 -0.000 0.000 0.297 72 A C -1.957 175.726 177.584 0.165 0.000 1.062 72 A CA -0.700 51.453 52.037 0.192 0.000 0.686 72 A CB 1.933 20.985 19.000 0.088 0.000 1.285 72 A HN 0.859 nan 8.150 nan 0.000 0.403 73 D N 1.183 121.683 120.400 0.166 0.000 2.473 73 D HA 0.399 5.039 4.640 -0.000 0.000 0.253 73 D C 1.234 177.558 176.300 0.040 0.000 1.233 73 D CA 0.441 54.513 54.000 0.119 0.000 0.908 73 D CB 1.517 42.438 40.800 0.201 0.000 1.170 73 D HN 0.543 nan 8.370 nan 0.000 0.558 74 T N 0.022 114.581 114.554 0.008 0.000 2.962 74 T HA -0.095 4.255 4.350 -0.000 0.000 0.270 74 T C 1.705 176.388 174.700 -0.027 0.000 1.088 74 T CA 1.005 63.091 62.100 -0.024 0.000 1.127 74 T CB -0.036 68.815 68.868 -0.028 0.000 0.883 74 T HN 0.166 nan 8.240 nan 0.000 0.493 75 S N 2.384 118.079 115.700 -0.009 0.000 2.359 75 S HA -0.090 4.380 4.470 -0.000 0.000 0.224 75 S C 2.189 176.779 174.600 -0.017 0.000 1.035 75 S CA 1.573 59.767 58.200 -0.011 0.000 1.018 75 S CB -0.448 62.753 63.200 0.001 0.000 0.876 75 S HN 0.865 nan 8.310 nan 0.000 0.448 76 S N 0.680 116.377 115.700 -0.005 0.000 2.572 76 S HA 0.246 4.716 4.470 -0.000 0.000 0.228 76 S C 0.314 174.874 174.600 -0.066 0.000 0.963 76 S CA -0.375 57.815 58.200 -0.017 0.000 0.939 76 S CB -0.286 62.932 63.200 0.030 0.000 0.804 76 S HN 0.332 nan 8.310 nan 0.000 0.480 77 N N 1.550 120.197 118.700 -0.088 0.000 2.716 77 N HA -0.122 4.618 4.740 -0.000 0.000 0.250 77 N C -1.085 174.314 175.510 -0.184 0.000 1.033 77 N CA 1.307 54.264 53.050 -0.155 0.000 0.727 77 N CB -1.420 36.938 38.487 -0.214 0.000 0.950 77 N HN 0.599 nan 8.380 nan 0.000 0.541 78 T N -0.351 114.107 114.554 -0.159 0.000 2.886 78 T HA 0.725 5.075 4.350 -0.000 0.000 0.292 78 T C -0.107 174.406 174.700 -0.311 0.000 1.012 78 T CA -0.301 61.630 62.100 -0.283 0.000 0.982 78 T CB 2.192 70.826 68.868 -0.390 0.000 1.018 78 T HN 0.310 nan 8.240 nan 0.000 0.451 79 A N 2.463 125.109 122.820 -0.290 0.000 2.320 79 A HA 0.881 5.201 4.320 -0.000 0.000 0.334 79 A C -1.611 175.898 177.584 -0.124 0.000 1.147 79 A CA -0.599 51.389 52.037 -0.081 0.000 0.820 79 A CB 0.695 19.738 19.000 0.071 0.000 1.218 79 A HN 0.803 nan 8.150 nan 0.000 0.482 80 Y N -0.195 120.268 120.300 0.271 0.000 2.512 80 Y HA 0.605 5.155 4.550 -0.000 0.000 0.348 80 Y C -0.535 175.235 175.900 -0.216 0.000 0.990 80 Y CA -0.824 57.326 58.100 0.083 0.000 1.033 80 Y CB 2.277 40.730 38.460 -0.012 0.000 1.259 80 Y HN 0.598 nan 8.280 nan 0.000 0.461 81 L N 2.994 123.901 121.223 -0.527 0.000 2.372 81 L HA 0.519 4.859 4.340 -0.000 0.000 0.274 81 L C -1.056 175.519 176.870 -0.491 0.000 0.988 81 L CA -0.506 53.816 54.840 -0.863 0.000 0.833 81 L CB 1.745 42.713 42.059 -1.818 0.000 1.236 81 L HN 0.735 nan 8.230 nan 0.000 0.410 82 Q N 4.689 124.301 119.800 -0.314 0.000 2.307 82 Q HA 0.630 4.970 4.340 -0.000 0.000 0.262 82 Q C -1.759 174.109 176.000 -0.221 0.000 0.961 82 Q CA -0.587 55.077 55.803 -0.232 0.000 0.882 82 Q CB 1.393 30.038 28.738 -0.155 0.000 1.264 82 Q HN 0.782 nan 8.270 nan 0.000 0.446 83 L N 3.394 124.488 121.223 -0.216 0.000 2.298 83 L HA 0.452 4.792 4.340 -0.000 0.000 0.284 83 L C -0.084 176.725 176.870 -0.101 0.000 1.013 83 L CA -0.626 54.119 54.840 -0.157 0.000 0.824 83 L CB 1.660 43.602 42.059 -0.195 0.000 1.221 83 L HN 0.698 nan 8.230 nan 0.000 0.418 84 S N 1.045 116.702 115.700 -0.072 0.000 2.713 84 S HA 0.400 4.870 4.470 -0.000 0.000 0.283 84 S C 0.557 175.138 174.600 -0.033 0.000 1.161 84 S CA -0.304 57.863 58.200 -0.055 0.000 0.999 84 S CB 1.631 64.797 63.200 -0.056 0.000 1.039 84 S HN 0.696 nan 8.310 nan 0.000 0.548 85 S N 0.145 115.829 115.700 -0.027 0.000 3.628 85 S HA -0.142 4.328 4.470 -0.000 0.000 0.373 85 S C 0.011 174.609 174.600 -0.004 0.000 0.968 85 S CA -0.032 58.158 58.200 -0.016 0.000 1.215 85 S CB -2.053 61.137 63.200 -0.017 0.000 0.912 85 S HN 0.659 nan 8.310 nan 0.000 0.495 86 L N 2.348 123.569 121.223 -0.003 0.000 2.540 86 L HA 0.283 4.623 4.340 -0.000 0.000 0.276 86 L C 1.197 178.081 176.870 0.023 0.000 1.212 86 L CA 0.972 55.820 54.840 0.014 0.000 0.893 86 L CB 0.420 42.486 42.059 0.012 0.000 1.138 86 L HN 0.674 nan 8.230 nan 0.000 0.491 87 T N -2.117 112.461 114.554 0.039 0.000 2.831 87 T HA 0.265 4.615 4.350 -0.000 0.000 0.287 87 T C 0.947 175.679 174.700 0.054 0.000 1.070 87 T CA -0.119 62.002 62.100 0.035 0.000 1.010 87 T CB 1.512 70.396 68.868 0.027 0.000 1.264 87 T HN 0.533 nan 8.240 nan 0.000 0.532 88 S N -0.391 115.335 115.700 0.044 0.000 2.447 88 S HA -0.081 4.389 4.470 -0.000 0.000 0.233 88 S C 1.354 175.996 174.600 0.070 0.000 1.006 88 S CA 0.917 59.149 58.200 0.053 0.000 0.957 88 S CB -0.784 62.435 63.200 0.032 0.000 0.773 88 S HN 0.776 nan 8.310 nan 0.000 0.507 89 E N 1.066 121.307 120.200 0.068 0.000 2.418 89 E HA -0.062 4.288 4.350 -0.000 0.000 0.197 89 E C 0.630 177.312 176.600 0.136 0.000 1.026 89 E CA 0.794 57.244 56.400 0.084 0.000 0.862 89 E CB -0.111 29.625 29.700 0.060 0.000 0.799 89 E HN 0.629 nan 8.360 nan 0.000 0.518 90 D N 0.520 121.014 120.400 0.156 0.000 2.339 90 D HA -0.010 4.630 4.640 -0.000 0.000 0.217 90 D C 0.086 176.545 176.300 0.266 0.000 1.050 90 D CA 0.369 54.517 54.000 0.247 0.000 0.856 90 D CB 0.270 41.189 40.800 0.199 0.000 0.922 90 D HN -0.085 nan 8.370 nan 0.000 0.518 91 T N 1.661 116.322 114.554 0.179 0.000 2.761 91 T HA 0.448 4.798 4.350 -0.000 0.000 0.287 91 T C 0.191 174.969 174.700 0.129 0.000 0.931 91 T CA 0.038 62.237 62.100 0.165 0.000 1.164 91 T CB 0.537 69.486 68.868 0.135 0.000 0.876 91 T HN 0.144 nan 8.240 nan 0.000 0.534 92 A N 3.432 126.324 122.820 0.120 0.000 2.483 92 A HA 0.667 4.987 4.320 -0.000 0.000 0.294 92 A C -1.272 176.260 177.584 -0.086 0.000 1.077 92 A CA -0.763 51.244 52.037 -0.050 0.000 0.633 92 A CB 0.853 19.699 19.000 -0.257 0.000 1.318 92 A HN 0.512 nan 8.150 nan 0.000 0.455 93 V N 0.662 120.471 119.914 -0.175 0.000 2.427 93 V HA 0.517 4.637 4.120 -0.000 0.000 0.286 93 V C -1.239 174.623 176.094 -0.386 0.000 1.034 93 V CA -0.152 62.036 62.300 -0.185 0.000 0.893 93 V CB 0.881 32.614 31.823 -0.149 0.000 0.982 93 V HN 0.662 nan 8.190 nan 0.000 0.452 94 Y N 3.805 124.011 120.300 -0.156 0.000 2.335 94 Y HA 0.636 5.186 4.550 -0.000 0.000 0.338 94 Y C -0.455 175.410 175.900 -0.058 0.000 0.977 94 Y CA -0.586 57.524 58.100 0.017 0.000 1.114 94 Y CB 1.507 40.035 38.460 0.113 0.000 1.182 94 Y HN 0.532 nan 8.280 nan 0.000 0.463 95 Y N 1.612 122.164 120.300 0.420 0.000 2.429 95 Y HA 0.544 5.094 4.550 -0.000 0.000 0.342 95 Y C 0.104 175.943 175.900 -0.103 0.000 1.004 95 Y CA -1.422 56.823 58.100 0.242 0.000 1.075 95 Y CB 1.298 39.989 38.460 0.386 0.000 1.214 95 Y HN 0.690 nan 8.280 nan 0.000 0.455 96 c N 1.220 119.599 118.600 -0.369 0.000 2.358 96 c HA 0.969 5.539 4.570 -0.000 0.000 0.342 96 c C -0.389 173.401 174.090 -0.501 0.000 1.234 96 c CA -0.977 54.817 56.329 -0.892 0.000 1.969 96 c CB 0.072 41.829 42.510 -1.255 0.000 2.346 96 c HN 0.593 nan 8.230 nan 0.000 0.525 97 V N 3.357 122.951 119.914 -0.533 0.000 2.925 97 V HA 0.811 4.931 4.120 -0.000 0.000 0.311 97 V C -0.301 175.646 176.094 -0.246 0.000 1.104 97 V CA -0.598 61.361 62.300 -0.569 0.000 0.954 97 V CB 1.905 33.106 31.823 -1.037 0.000 1.022 97 V HN 1.131 nan 8.190 nan 0.000 0.427 98 R N 3.222 123.613 120.500 -0.181 0.000 2.774 98 R HA 0.757 5.097 4.340 -0.000 0.000 0.272 98 R C -3.176 173.070 176.300 -0.089 0.000 1.000 98 R CA -1.887 54.179 56.100 -0.055 0.000 0.906 98 R CB 2.256 32.512 30.300 -0.073 0.000 1.227 98 R HN 0.433 nan 8.270 nan 0.000 0.468 99 P HA 0.018 nan 4.420 nan 0.000 0.274 99 P C -0.234 176.926 177.300 -0.233 0.000 1.246 99 P CA -0.619 62.404 63.100 -0.129 0.000 0.795 99 P CB 0.937 32.617 31.700 -0.033 0.000 1.006 100 L N 1.737 122.724 121.223 -0.395 0.000 2.056 100 L HA 0.001 4.341 4.340 -0.000 0.000 0.202 100 L C 1.689 178.294 176.870 -0.442 0.000 1.086 100 L CA 2.154 56.641 54.840 -0.590 0.000 0.758 100 L CB -1.315 40.222 42.059 -0.871 0.000 0.912 100 L HN 0.281 nan 8.230 nan 0.000 0.446 101 Y N -1.680 118.590 120.300 -0.050 0.000 2.697 101 Y HA 0.275 4.825 4.550 -0.000 0.000 0.268 101 Y C 0.542 176.485 175.900 0.072 0.000 1.092 101 Y CA -0.681 57.426 58.100 0.012 0.000 1.304 101 Y CB -0.781 37.686 38.460 0.011 0.000 1.446 101 Y HN 0.064 nan 8.280 nan 0.000 0.491 102 D N 0.631 121.176 120.400 0.241 0.000 2.472 102 D HA -0.131 4.508 4.640 -0.000 0.000 0.248 102 D C 0.719 177.169 176.300 0.251 0.000 1.174 102 D CA 0.453 54.592 54.000 0.232 0.000 0.883 102 D CB 0.340 41.248 40.800 0.181 0.000 1.149 102 D HN 0.114 nan 8.370 nan 0.000 0.488 103 Y N 3.215 123.527 120.300 0.021 0.000 2.228 103 Y HA -0.265 4.285 4.550 -0.000 0.000 0.285 103 Y C 1.304 177.129 175.900 -0.124 0.000 1.178 103 Y CA 1.415 59.414 58.100 -0.169 0.000 1.202 103 Y CB -0.445 37.735 38.460 -0.467 0.000 0.974 103 Y HN 0.591 nan 8.280 nan 0.000 0.527 104 Y N -1.700 118.785 120.300 0.308 0.000 2.458 104 Y HA 0.476 5.026 4.550 -0.000 0.000 0.256 104 Y C 1.315 177.256 175.900 0.067 0.000 1.159 104 Y CA -0.195 58.032 58.100 0.212 0.000 1.261 104 Y CB -0.283 38.255 38.460 0.130 0.000 1.119 104 Y HN -0.067 nan 8.280 nan 0.000 0.524 105 A N 0.571 123.486 122.820 0.158 0.000 2.249 105 A HA 0.582 4.902 4.320 -0.000 0.000 0.281 105 A C 0.221 177.761 177.584 -0.073 0.000 1.127 105 A CA -0.253 51.802 52.037 0.031 0.000 0.833 105 A CB 0.346 19.360 19.000 0.022 0.000 1.140 105 A HN 0.168 nan 8.150 nan 0.000 0.502 106 M N 1.341 120.886 119.600 -0.092 0.000 2.389 106 M HA 0.209 4.689 4.480 -0.000 0.000 0.206 106 M C -1.036 175.278 176.300 0.023 0.000 0.976 106 M CA -0.185 55.029 55.300 -0.142 0.000 0.648 106 M CB 0.491 33.015 32.600 -0.126 0.000 1.474 106 M HN 0.726 nan 8.290 nan 0.000 0.398 107 D N 0.190 120.537 120.400 -0.089 0.000 2.394 107 D HA 0.083 4.723 4.640 -0.000 0.000 0.226 107 D C -0.225 176.050 176.300 -0.042 0.000 0.990 107 D CA 1.100 55.023 54.000 -0.128 0.000 0.902 107 D CB 0.684 41.234 40.800 -0.417 0.000 1.038 107 D HN 0.253 nan 8.370 nan 0.000 0.499 108 Y N -0.232 120.079 120.300 0.019 0.000 2.331 108 Y HA 0.332 4.882 4.550 -0.000 0.000 0.338 108 Y C -0.492 175.418 175.900 0.016 0.000 0.992 108 Y CA -1.198 56.929 58.100 0.045 0.000 1.121 108 Y CB 0.825 39.214 38.460 -0.119 0.000 1.184 108 Y HN -0.209 nan 8.280 nan 0.000 0.469 109 W N 1.271 122.633 121.300 0.104 0.000 2.736 109 W HA 0.684 5.344 4.660 -0.000 0.000 0.335 109 W C 0.452 177.017 176.519 0.076 0.000 1.059 109 W CA -1.331 56.044 57.345 0.050 0.000 1.226 109 W CB 1.438 30.884 29.460 -0.022 0.000 1.416 109 W HN 0.704 nan 8.180 nan 0.000 0.505 110 G N 1.388 110.353 108.800 0.275 0.000 2.653 110 G HA2 0.163 4.123 3.960 -0.000 0.000 0.265 110 G HA3 0.163 4.123 3.960 -0.000 0.000 0.265 110 G C 0.723 175.823 174.900 0.335 0.000 1.237 110 G CA -0.346 44.884 45.100 0.218 0.000 0.946 110 G HN 0.551 nan 8.290 nan 0.000 0.522 111 Q N -0.262 119.673 119.800 0.225 0.000 2.472 111 Q HA 0.218 4.558 4.340 -0.000 0.000 0.208 111 Q C 0.838 176.975 176.000 0.229 0.000 0.958 111 Q CA 0.975 56.911 55.803 0.221 0.000 0.932 111 Q CB -0.350 28.462 28.738 0.124 0.000 1.007 111 Q HN 1.802 nan 8.270 nan 0.000 0.508 112 G N 0.348 109.226 108.800 0.129 0.000 2.719 112 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.686 112 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.686 112 G C -0.888 173.946 174.900 -0.110 0.000 1.201 112 G CA -0.219 44.694 45.100 -0.313 0.000 0.768 112 G HN 0.209 nan 8.290 nan 0.000 0.629 113 T N 1.210 115.718 114.554 -0.077 0.000 2.809 113 T HA 0.607 4.957 4.350 -0.000 0.000 0.284 113 T C 0.331 175.072 174.700 0.068 0.000 0.992 113 T CA 0.200 62.325 62.100 0.042 0.000 0.957 113 T CB 1.644 70.581 68.868 0.116 0.000 0.942 113 T HN 1.131 nan 8.240 nan 0.000 0.439 114 S N 2.865 118.595 115.700 0.050 0.000 2.474 114 S HA 0.474 4.944 4.470 -0.000 0.000 0.276 114 S C -0.172 174.495 174.600 0.111 0.000 1.227 114 S CA -0.544 57.699 58.200 0.072 0.000 1.050 114 S CB 0.019 63.242 63.200 0.038 0.000 0.939 114 S HN 0.486 nan 8.310 nan 0.000 0.490 115 V N 5.577 125.600 119.914 0.181 0.000 2.417 115 V HA 0.459 4.579 4.120 -0.000 0.000 0.291 115 V C 0.035 176.224 176.094 0.158 0.000 1.024 115 V CA -0.653 61.746 62.300 0.164 0.000 0.861 115 V CB 1.859 33.803 31.823 0.201 0.000 0.985 115 V HN 0.896 nan 8.190 nan 0.000 0.436 116 T N 4.398 119.028 114.554 0.128 0.000 2.786 116 T HA 0.494 4.844 4.350 -0.000 0.000 0.283 116 T C -0.355 174.437 174.700 0.152 0.000 0.992 116 T CA -0.345 61.845 62.100 0.151 0.000 0.954 116 T CB 1.483 70.445 68.868 0.156 0.000 0.934 116 T HN 0.333 nan 8.240 nan 0.000 0.440 117 V N 3.445 123.446 119.914 0.146 0.000 2.350 117 V HA 0.766 4.886 4.120 -0.000 0.000 0.276 117 V C 0.157 176.321 176.094 0.117 0.000 1.028 117 V CA -0.324 62.046 62.300 0.115 0.000 0.860 117 V CB 1.188 33.064 31.823 0.090 0.000 0.990 117 V HN 0.920 nan 8.190 nan 0.000 0.453 118 S N 2.979 118.745 115.700 0.111 0.000 2.543 118 S HA 0.375 4.845 4.470 -0.000 0.000 0.274 118 S C 0.383 174.976 174.600 -0.011 0.000 1.149 118 S CA -0.307 57.925 58.200 0.053 0.000 0.866 118 S CB 2.258 65.537 63.200 0.133 0.000 1.111 118 S HN 0.557 nan 8.310 nan 0.000 0.457 119 S N 1.701 117.342 115.700 -0.098 0.000 2.556 119 S HA 0.388 4.858 4.470 -0.000 0.000 0.216 119 S C 0.846 175.323 174.600 -0.206 0.000 0.970 119 S CA 0.256 58.392 58.200 -0.107 0.000 0.912 119 S CB -0.028 63.119 63.200 -0.087 0.000 0.790 119 S HN 0.963 nan 8.310 nan 0.000 0.504 120 A N 2.112 124.666 122.820 -0.444 0.000 2.466 120 A HA 0.302 4.622 4.320 -0.000 0.000 0.238 120 A C 0.382 177.708 177.584 -0.431 0.000 1.074 120 A CA 0.215 51.833 52.037 -0.699 0.000 0.774 120 A CB 0.287 18.319 19.000 -1.613 0.000 1.015 120 A HN 0.328 nan 8.150 nan 0.000 0.498 121 K N 0.368 120.638 120.400 -0.216 0.000 2.123 121 K HA 0.395 4.715 4.320 -0.000 0.000 0.248 121 K C -0.342 176.388 176.600 0.217 0.000 0.969 121 K CA -0.473 55.831 56.287 0.029 0.000 0.882 121 K CB 1.324 33.835 32.500 0.018 0.000 1.080 121 K HN 0.692 nan 8.250 nan 0.000 0.441 122 T N 2.250 116.978 114.554 0.289 0.000 2.831 122 T HA 0.052 4.402 4.350 -0.000 0.000 0.291 122 T C -0.304 174.551 174.700 0.258 0.000 0.981 122 T CA 0.423 62.726 62.100 0.338 0.000 1.174 122 T CB 0.070 69.073 68.868 0.225 0.000 0.929 122 T HN 0.428 nan 8.240 nan 0.000 0.532 123 T N 2.750 117.485 114.554 0.302 0.000 2.991 123 T HA 0.592 4.942 4.350 -0.000 0.000 0.303 123 T C 0.019 174.804 174.700 0.141 0.000 1.015 123 T CA -0.738 61.474 62.100 0.186 0.000 1.007 123 T CB 1.492 70.444 68.868 0.141 0.000 1.034 123 T HN 0.732 nan 8.240 nan 0.000 0.446 124 A N 5.023 127.899 122.820 0.093 0.000 2.407 124 A HA 0.653 4.973 4.320 -0.000 0.000 0.248 124 A C -2.125 175.429 177.584 -0.050 0.000 1.082 124 A CA -1.200 50.844 52.037 0.011 0.000 0.785 124 A CB -0.285 18.745 19.000 0.050 0.000 1.020 124 A HN 0.537 nan 8.150 nan 0.000 0.489 125 P HA 0.184 nan 4.420 nan 0.000 0.274 125 P C -0.448 176.780 177.300 -0.119 0.000 1.231 125 P CA -0.151 62.899 63.100 -0.083 0.000 0.790 125 P CB 0.829 32.406 31.700 -0.205 0.000 0.951 126 S N 0.566 116.176 115.700 -0.150 0.000 2.499 126 S HA 0.365 4.835 4.470 -0.000 0.000 0.279 126 S C -0.054 174.211 174.600 -0.558 0.000 1.219 126 S CA -0.541 57.455 58.200 -0.341 0.000 1.062 126 S CB 0.505 63.502 63.200 -0.339 0.000 0.978 126 S HN 0.188 nan 8.310 nan 0.000 0.489 127 V N 4.668 124.233 119.914 -0.581 0.000 2.448 127 V HA 0.460 4.580 4.120 -0.000 0.000 0.295 127 V C -1.422 174.399 176.094 -0.456 0.000 1.025 127 V CA -0.690 61.343 62.300 -0.444 0.000 0.859 127 V CB 0.784 32.463 31.823 -0.239 0.000 0.988 127 V HN 0.775 nan 8.190 nan 0.000 0.431 128 Y N 5.708 126.013 120.300 0.008 0.000 2.376 128 Y HA 0.584 5.134 4.550 -0.000 0.000 0.340 128 Y C -2.315 173.607 175.900 0.036 0.000 0.965 128 Y CA -3.256 54.859 58.100 0.024 0.000 1.078 128 Y CB 2.088 40.567 38.460 0.032 0.000 1.193 128 Y HN 0.421 nan 8.280 nan 0.000 0.452 129 P HA 0.292 nan 4.420 nan 0.000 0.279 129 P C -0.959 176.437 177.300 0.159 0.000 1.239 129 P CA -0.232 62.969 63.100 0.169 0.000 0.789 129 P CB 1.464 33.259 31.700 0.159 0.000 0.933 130 L N 2.312 123.623 121.223 0.146 0.000 2.324 130 L HA 0.588 4.927 4.340 -0.000 0.000 0.274 130 L C 0.561 177.455 176.870 0.040 0.000 1.012 130 L CA -0.775 54.122 54.840 0.096 0.000 0.859 130 L CB 1.250 43.367 42.059 0.096 0.000 1.224 130 L HN 0.358 nan 8.230 nan 0.000 0.429 131 A N 4.728 127.578 122.820 0.049 0.000 2.295 131 A HA 0.881 5.201 4.320 -0.000 0.000 0.318 131 A C -2.358 175.240 177.584 0.024 0.000 1.134 131 A CA -1.400 50.651 52.037 0.023 0.000 0.827 131 A CB 0.424 19.531 19.000 0.178 0.000 1.136 131 A HN 0.396 nan 8.150 nan 0.000 0.493 132 P HA 0.286 nan 4.420 nan 0.000 0.274 132 P C -0.359 176.980 177.300 0.065 0.000 1.260 132 P CA -0.412 62.705 63.100 0.028 0.000 0.793 132 P CB 0.262 31.985 31.700 0.039 0.000 1.048 133 V N 0.193 120.135 119.914 0.047 0.000 3.051 133 V HA 0.016 4.136 4.120 -0.000 0.000 0.306 133 V C 0.949 177.078 176.094 0.058 0.000 1.083 133 V CA -0.251 62.077 62.300 0.046 0.000 1.104 133 V CB 0.198 32.039 31.823 0.030 0.000 1.027 133 V HN 0.727 nan 8.190 nan 0.000 0.483 138 T N -0.061 114.513 114.554 0.035 0.000 2.823 138 T HA 0.720 5.070 4.350 -0.000 0.000 0.279 138 T C 0.878 175.598 174.700 0.033 0.000 0.998 138 T CA 0.383 62.509 62.100 0.043 0.000 0.994 138 T CB 0.763 69.666 68.868 0.058 0.000 0.960 138 T HN 1.056 nan 8.240 nan 0.000 0.448 139 G N 1.456 110.275 108.800 0.032 0.000 2.829 139 G HA2 0.315 4.275 3.960 -0.000 0.000 0.173 139 G HA3 0.315 4.275 3.960 -0.000 0.000 0.173 139 G C 1.239 176.155 174.900 0.026 0.000 1.476 139 G CA 0.275 45.390 45.100 0.024 0.000 1.072 139 G HN 0.818 nan 8.290 nan 0.000 0.577 140 S N -1.801 113.911 115.700 0.021 0.000 2.492 140 S HA 0.318 4.788 4.470 -0.000 0.000 0.218 140 S C 0.944 175.556 174.600 0.021 0.000 1.016 140 S CA 0.325 58.537 58.200 0.020 0.000 0.916 140 S CB 0.205 63.413 63.200 0.013 0.000 0.791 140 S HN 0.287 nan 8.310 nan 0.000 0.513 141 S N 0.225 115.936 115.700 0.017 0.000 2.600 141 S HA 0.782 5.252 4.470 -0.000 0.000 0.300 141 S C -1.293 173.314 174.600 0.012 0.000 1.087 141 S CA -0.600 57.606 58.200 0.010 0.000 0.965 141 S CB 2.088 65.286 63.200 -0.003 0.000 1.089 141 S HN 0.302 nan 8.310 nan 0.000 0.496 142 V N 1.928 121.839 119.914 -0.005 0.000 2.760 142 V HA 0.658 4.778 4.120 -0.000 0.000 0.309 142 V C -1.058 174.969 176.094 -0.113 0.000 1.077 142 V CA -0.200 62.084 62.300 -0.027 0.000 0.910 142 V CB 2.266 34.111 31.823 0.037 0.000 1.008 142 V HN 0.918 nan 8.190 nan 0.000 0.424 143 T N 7.852 122.329 114.554 -0.127 0.000 2.779 143 T HA 0.665 5.015 4.350 -0.000 0.000 0.280 143 T C -0.427 174.128 174.700 -0.241 0.000 0.987 143 T CA -0.218 61.784 62.100 -0.163 0.000 0.966 143 T CB 0.980 69.803 68.868 -0.074 0.000 0.933 143 T HN 0.532 nan 8.240 nan 0.000 0.442 144 L N 1.665 122.685 121.223 -0.338 0.000 2.286 144 L HA 0.966 5.306 4.340 -0.000 0.000 0.265 144 L C 0.664 177.441 176.870 -0.154 0.000 1.012 144 L CA -1.065 53.564 54.840 -0.351 0.000 0.818 144 L CB 1.901 43.604 42.059 -0.595 0.000 1.337 144 L HN 0.778 nan 8.230 nan 0.000 0.438 145 G N -1.000 107.828 108.800 0.047 0.000 2.708 145 G HA2 0.564 4.524 3.960 -0.000 0.000 0.289 145 G HA3 0.564 4.524 3.960 -0.000 0.000 0.289 145 G C -2.262 172.878 174.900 0.400 0.000 1.416 145 G CA -0.374 44.879 45.100 0.256 0.000 0.829 145 G HN 0.631 nan 8.290 nan 0.000 0.480 146 c N 0.293 119.101 118.600 0.346 0.000 2.642 146 c HA 0.710 5.280 4.570 -0.000 0.000 0.344 146 c C -1.290 172.884 174.090 0.141 0.000 1.110 146 c CA -0.681 55.753 56.329 0.174 0.000 1.298 146 c CB 0.492 42.973 42.510 -0.049 0.000 1.827 146 c HN 0.809 nan 8.230 nan 0.000 0.467 147 L N 6.737 128.039 121.223 0.132 0.000 2.305 147 L HA 0.751 5.091 4.340 -0.000 0.000 0.284 147 L C -0.715 176.197 176.870 0.070 0.000 1.013 147 L CA 0.007 54.934 54.840 0.145 0.000 0.819 147 L CB 1.662 43.857 42.059 0.226 0.000 1.227 147 L HN 0.508 nan 8.230 nan 0.000 0.417 148 V N 5.712 125.665 119.914 0.065 0.000 2.293 148 V HA 0.458 4.578 4.120 -0.000 0.000 0.275 148 V C 0.102 176.283 176.094 0.145 0.000 1.021 148 V CA -0.693 61.617 62.300 0.017 0.000 0.815 148 V CB 0.796 32.599 31.823 -0.033 0.000 1.025 148 V HN 0.659 nan 8.190 nan 0.000 0.448 149 K N 2.638 123.093 120.400 0.092 0.000 2.164 149 K HA 0.631 4.951 4.320 -0.000 0.000 0.258 149 K C 0.781 177.466 176.600 0.141 0.000 0.951 149 K CA -0.079 56.294 56.287 0.144 0.000 0.844 149 K CB 1.790 34.390 32.500 0.166 0.000 1.099 149 K HN 0.940 nan 8.250 nan 0.000 0.435 150 G N 3.054 111.920 108.800 0.110 0.000 2.324 150 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.292 150 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.292 150 G C -0.678 174.279 174.900 0.095 0.000 1.079 150 G CA 0.761 45.893 45.100 0.053 0.000 1.026 150 G HN 0.622 nan 8.290 nan 0.000 0.506 151 Y N -1.799 118.517 120.300 0.028 0.000 2.587 151 Y HA 0.892 5.442 4.550 -0.000 0.000 0.337 151 Y C -0.434 175.605 175.900 0.231 0.000 1.065 151 Y CA -2.853 55.226 58.100 -0.035 0.000 1.126 151 Y CB 1.650 39.910 38.460 -0.335 0.000 1.279 151 Y HN 0.561 nan 8.280 nan 0.000 0.489 152 F N 2.899 122.958 119.950 0.181 0.000 2.669 152 F HA 0.610 5.137 4.527 -0.000 0.000 0.315 152 F C -3.139 172.903 175.800 0.403 0.000 1.109 152 F CA -1.971 56.199 58.000 0.284 0.000 1.028 152 F CB 2.223 41.310 39.000 0.146 0.000 1.287 152 F HN 0.449 nan 8.300 nan 0.000 0.452 153 P HA 0.295 nan 4.420 nan 0.000 0.287 153 P C -1.125 176.132 177.300 -0.071 0.000 1.296 153 P CA -0.298 62.291 63.100 -0.853 0.000 0.811 153 P CB 1.147 32.233 31.700 -1.023 0.000 1.211 154 E N 0.331 120.365 120.200 -0.278 0.000 2.408 154 E HA 0.175 4.525 4.350 -0.000 0.000 0.259 154 E C -1.696 174.842 176.600 -0.103 0.000 1.110 154 E CA -1.030 55.286 56.400 -0.139 0.000 0.929 154 E CB -0.385 29.074 29.700 -0.401 0.000 0.971 154 E HN 0.451 nan 8.360 nan 0.000 0.438 155 P HA 0.242 nan 4.420 nan 0.000 0.285 155 P C -1.146 176.156 177.300 0.003 0.000 1.285 155 P CA -0.599 62.490 63.100 -0.018 0.000 0.854 155 P CB 1.092 32.759 31.700 -0.055 0.000 1.180 156 V N -3.057 116.810 119.914 -0.078 0.000 2.864 156 V HA 0.824 4.944 4.120 -0.000 0.000 0.314 156 V C -0.163 175.857 176.094 -0.123 0.000 1.073 156 V CA -0.725 61.477 62.300 -0.164 0.000 0.956 156 V CB 1.180 32.742 31.823 -0.435 0.000 1.023 156 V HN 0.763 nan 8.190 nan 0.000 0.435 157 T N 2.187 116.671 114.554 -0.116 0.000 2.771 157 T HA 0.729 5.079 4.350 -0.000 0.000 0.281 157 T C -0.730 173.893 174.700 -0.127 0.000 0.982 157 T CA -0.464 61.577 62.100 -0.099 0.000 0.978 157 T CB 1.313 70.133 68.868 -0.080 0.000 0.930 157 T HN 1.053 nan 8.240 nan 0.000 0.447 158 L N 4.018 125.165 121.223 -0.125 0.000 2.356 158 L HA 0.762 5.102 4.340 -0.000 0.000 0.277 158 L C -0.204 176.559 176.870 -0.177 0.000 0.996 158 L CA -0.259 54.468 54.840 -0.187 0.000 0.822 158 L CB 1.829 43.776 42.059 -0.186 0.000 1.256 158 L HN 1.122 nan 8.230 nan 0.000 0.413 159 T N -0.619 113.792 114.554 -0.238 0.000 2.887 159 T HA 0.598 4.948 4.350 -0.000 0.000 0.292 159 T C -1.241 173.279 174.700 -0.299 0.000 1.087 159 T CA -0.660 61.345 62.100 -0.158 0.000 1.009 159 T CB 1.216 70.049 68.868 -0.058 0.000 1.203 159 T HN 0.531 nan 8.240 nan 0.000 0.518 160 W N 0.535 121.823 121.300 -0.020 0.000 2.632 160 W HA 0.551 5.211 4.660 0.000 0.000 0.328 160 W C 0.021 176.537 176.519 -0.005 0.000 1.044 160 W CA -0.449 56.888 57.345 -0.013 0.000 1.225 160 W CB 0.886 30.334 29.460 -0.021 0.000 1.396 160 W HN 0.769 nan 8.180 nan 0.000 0.499 161 N N 1.816 120.660 118.700 0.239 0.000 2.707 161 N HA -0.248 4.492 4.740 -0.000 0.000 0.253 161 N C 0.249 175.809 175.510 0.085 0.000 0.998 161 N CA 1.680 54.816 53.050 0.144 0.000 0.751 161 N CB -1.561 37.013 38.487 0.145 0.000 0.920 161 N HN 0.566 nan 8.380 nan 0.000 0.539 162 S N -3.163 112.566 115.700 0.048 0.000 3.445 162 S HA -0.184 4.286 4.470 -0.000 0.000 0.319 162 S C 1.368 175.983 174.600 0.025 0.000 1.209 162 S CA 1.884 60.096 58.200 0.019 0.000 0.934 162 S CB -1.527 61.684 63.200 0.017 0.000 0.999 162 S HN 1.624 nan 8.310 nan 0.000 0.582 163 G N -0.840 107.989 108.800 0.048 0.000 2.195 163 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.224 163 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.224 163 G C 0.726 175.659 174.900 0.055 0.000 0.990 163 G CA 0.555 45.684 45.100 0.048 0.000 0.639 163 G HN 0.847 nan 8.290 nan 0.000 0.514 164 S N -0.764 114.973 115.700 0.061 0.000 2.481 164 S HA 0.203 4.673 4.470 -0.000 0.000 0.231 164 S C 0.738 175.369 174.600 0.053 0.000 0.996 164 S CA 0.960 59.190 58.200 0.050 0.000 0.942 164 S CB 0.156 63.385 63.200 0.048 0.000 0.768 164 S HN 0.571 nan 8.310 nan 0.000 0.520 165 L N 2.209 123.483 121.223 0.085 0.000 2.313 165 L HA 0.396 4.736 4.340 -0.000 0.000 0.273 165 L C 0.736 177.644 176.870 0.064 0.000 1.028 165 L CA -0.061 54.815 54.840 0.059 0.000 0.871 165 L CB 0.809 42.907 42.059 0.065 0.000 1.242 165 L HN 0.070 nan 8.230 nan 0.000 0.434 166 S N 0.301 116.010 115.700 0.016 0.000 2.554 166 S HA 0.220 4.690 4.470 -0.000 0.000 0.227 166 S C 0.839 175.409 174.600 -0.050 0.000 1.050 166 S CA -0.032 58.172 58.200 0.006 0.000 0.927 166 S CB 0.075 63.279 63.200 0.007 0.000 0.859 166 S HN 0.488 nan 8.310 nan 0.000 0.494 167 S N 0.895 116.555 115.700 -0.066 0.000 2.565 167 S HA 0.517 4.987 4.470 -0.000 0.000 0.274 167 S C 1.115 175.627 174.600 -0.145 0.000 1.309 167 S CA 0.528 58.671 58.200 -0.095 0.000 1.043 167 S CB 0.296 63.456 63.200 -0.068 0.000 0.939 167 S HN 1.483 nan 8.310 nan 0.000 0.504 168 G N 2.251 110.941 108.800 -0.183 0.000 2.176 168 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.252 168 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.252 168 G C -0.146 174.562 174.900 -0.321 0.000 1.024 168 G CA 0.224 45.186 45.100 -0.229 0.000 0.755 168 G HN 0.859 nan 8.290 nan 0.000 0.507 169 V N 1.792 121.494 119.914 -0.354 0.000 2.435 169 V HA 0.569 4.689 4.120 -0.000 0.000 0.290 169 V C -0.111 175.706 176.094 -0.462 0.000 1.030 169 V CA -0.962 61.158 62.300 -0.301 0.000 0.881 169 V CB 1.710 33.470 31.823 -0.104 0.000 0.983 169 V HN 0.369 nan 8.190 nan 0.000 0.445 170 H N 2.350 121.351 119.070 -0.115 0.000 2.708 170 H HA 0.387 4.943 4.556 -0.000 0.000 0.320 170 H C -0.526 174.593 175.328 -0.348 0.000 0.991 170 H CA -0.381 55.474 56.048 -0.321 0.000 1.243 170 H CB 1.833 31.324 29.762 -0.451 0.000 1.446 170 H HN 0.508 nan 8.280 nan 0.000 0.502 171 T N 5.233 119.672 114.554 -0.192 0.000 2.770 171 T HA 0.283 4.633 4.350 -0.000 0.000 0.297 171 T C 0.279 174.897 174.700 -0.137 0.000 0.997 171 T CA -0.476 61.592 62.100 -0.054 0.000 0.949 171 T CB -0.027 68.860 68.868 0.031 0.000 0.941 171 T HN 0.188 nan 8.240 nan 0.000 0.457 172 F N 4.459 124.479 119.950 0.117 0.000 2.382 172 F HA 0.394 4.921 4.527 -0.000 0.000 0.331 172 F C -1.457 174.396 175.800 0.088 0.000 1.121 172 F CA -2.391 55.666 58.000 0.096 0.000 1.183 172 F CB 0.220 39.272 39.000 0.087 0.000 1.207 172 F HN 0.331 nan 8.300 nan 0.000 0.555 173 P HA 0.137 nan 4.420 nan 0.000 0.269 173 P C -0.823 176.594 177.300 0.196 0.000 1.209 173 P CA -0.381 62.823 63.100 0.173 0.000 0.776 173 P CB 0.454 32.236 31.700 0.138 0.000 0.876 174 A N 2.628 125.554 122.820 0.177 0.000 2.445 174 A HA 0.396 4.716 4.320 -0.000 0.000 0.242 174 A C -0.026 177.695 177.584 0.229 0.000 1.075 174 A CA -0.042 52.128 52.037 0.220 0.000 0.777 174 A CB -0.020 19.105 19.000 0.209 0.000 1.013 174 A HN 0.385 nan 8.150 nan 0.000 0.493 175 V N 2.295 122.348 119.914 0.231 0.000 2.823 175 V HA 0.406 4.526 4.120 -0.000 0.000 0.312 175 V C -0.567 175.598 176.094 0.119 0.000 1.072 175 V CA -0.674 61.732 62.300 0.177 0.000 0.937 175 V CB 1.731 33.614 31.823 0.098 0.000 1.013 175 V HN 0.844 nan 8.190 nan 0.000 0.430 176 L N 3.374 124.602 121.223 0.008 0.000 2.292 176 L HA 0.602 4.942 4.340 -0.000 0.000 0.284 176 L C -0.281 176.498 176.870 -0.152 0.000 1.065 176 L CA 0.551 55.242 54.840 -0.248 0.000 0.806 176 L CB 1.155 43.029 42.059 -0.309 0.000 1.175 176 L HN 0.834 nan 8.230 nan 0.000 0.431 177 Q N 2.948 122.644 119.800 -0.174 0.000 2.269 177 Q HA 0.402 4.742 4.340 -0.000 0.000 0.263 177 Q C -0.271 175.655 176.000 -0.124 0.000 0.983 177 Q CA 0.025 55.761 55.803 -0.111 0.000 0.777 177 Q CB 1.366 30.067 28.738 -0.063 0.000 1.273 177 Q HN 0.866 nan 8.270 nan 0.000 0.440 178 S N 3.541 119.174 115.700 -0.112 0.000 3.608 178 S HA -0.220 4.250 4.470 -0.000 0.000 0.382 178 S C -0.061 174.447 174.600 -0.154 0.000 0.945 178 S CA 1.203 59.337 58.200 -0.110 0.000 1.256 178 S CB -1.515 61.638 63.200 -0.079 0.000 0.913 178 S HN 1.049 nan 8.310 nan 0.000 0.518 179 D N -1.686 118.592 120.400 -0.204 0.000 2.495 179 D HA -0.181 4.459 4.640 -0.000 0.000 0.175 179 D C 0.249 176.348 176.300 -0.336 0.000 1.040 179 D CA 1.991 55.826 54.000 -0.275 0.000 1.049 179 D CB -1.247 39.395 40.800 -0.263 0.000 1.105 179 D HN 0.799 nan 8.370 nan 0.000 0.457 180 L N -0.310 120.745 121.223 -0.281 0.000 2.322 180 L HA 0.537 4.877 4.340 -0.000 0.000 0.269 180 L C 0.092 176.724 176.870 -0.397 0.000 1.012 180 L CA -1.042 53.657 54.840 -0.236 0.000 0.815 180 L CB 0.911 42.904 42.059 -0.111 0.000 1.295 180 L HN -0.203 nan 8.230 nan 0.000 0.438 181 Y N -0.416 119.668 120.300 -0.359 0.000 2.376 181 Y HA 0.485 5.035 4.550 -0.000 0.000 0.325 181 Y C 0.284 175.904 175.900 -0.467 0.000 1.199 181 Y CA -0.322 57.458 58.100 -0.532 0.000 1.206 181 Y CB 2.014 39.923 38.460 -0.918 0.000 1.229 181 Y HN 0.386 nan 8.280 nan 0.000 0.480 182 T N 4.004 118.575 114.554 0.030 0.000 2.916 182 T HA 0.597 4.947 4.350 -0.000 0.000 0.298 182 T C -1.571 173.282 174.700 0.255 0.000 1.031 182 T CA -0.684 61.519 62.100 0.171 0.000 0.993 182 T CB 1.227 70.156 68.868 0.102 0.000 1.045 182 T HN 0.577 nan 8.240 nan 0.000 0.454 183 L N 2.321 123.727 121.223 0.305 0.000 2.393 183 L HA 0.924 5.264 4.340 -0.000 0.000 0.260 183 L C -0.912 176.079 176.870 0.201 0.000 1.002 183 L CA -0.435 54.561 54.840 0.259 0.000 0.818 183 L CB 2.098 44.327 42.059 0.282 0.000 1.369 183 L HN 0.805 nan 8.230 nan 0.000 0.412 184 S N 1.471 117.311 115.700 0.234 0.000 2.595 184 S HA 0.830 5.300 4.470 -0.000 0.000 0.281 184 S C -0.976 173.858 174.600 0.391 0.000 1.117 184 S CA -0.651 57.697 58.200 0.246 0.000 0.873 184 S CB 1.798 65.095 63.200 0.163 0.000 1.108 184 S HN 0.774 nan 8.310 nan 0.000 0.477 185 S N 0.494 116.420 115.700 0.376 0.000 2.546 185 S HA 0.801 5.271 4.470 -0.000 0.000 0.274 185 S C -1.064 173.837 174.600 0.501 0.000 1.121 185 S CA -0.358 58.114 58.200 0.452 0.000 0.887 185 S CB 1.457 64.889 63.200 0.387 0.000 1.094 185 S HN 1.540 nan 8.310 nan 0.000 0.474 186 S N 2.141 118.094 115.700 0.421 0.000 2.536 186 S HA 0.853 5.323 4.470 -0.000 0.000 0.298 186 S C -1.017 173.551 174.600 -0.052 0.000 1.083 186 S CA -0.707 57.626 58.200 0.221 0.000 0.995 186 S CB 1.556 64.914 63.200 0.264 0.000 1.058 186 S HN 1.029 nan 8.310 nan 0.000 0.488 187 V N 1.842 121.524 119.914 -0.386 0.000 2.709 187 V HA 0.775 4.895 4.120 -0.000 0.000 0.308 187 V C -1.066 174.787 176.094 -0.402 0.000 1.062 187 V CA -0.068 61.877 62.300 -0.592 0.000 0.901 187 V CB 2.238 33.302 31.823 -1.267 0.000 1.003 187 V HN 1.143 nan 8.190 nan 0.000 0.425 188 T N 5.997 120.382 114.554 -0.281 0.000 2.824 188 T HA 0.734 5.084 4.350 -0.000 0.000 0.282 188 T C -0.607 173.996 174.700 -0.162 0.000 0.993 188 T CA -0.295 61.695 62.100 -0.183 0.000 0.967 188 T CB 1.409 70.223 68.868 -0.091 0.000 0.960 188 T HN 1.136 nan 8.240 nan 0.000 0.441 189 V N 0.173 120.010 119.914 -0.128 0.000 3.160 189 V HA 0.880 5.000 4.120 -0.000 0.000 0.310 189 V C 0.232 176.313 176.094 -0.022 0.000 1.181 189 V CA -1.316 60.940 62.300 -0.073 0.000 1.047 189 V CB 1.377 33.163 31.823 -0.061 0.000 1.068 189 V HN 0.909 nan 8.190 nan 0.000 0.441 190 T N -0.839 113.716 114.554 0.002 0.000 2.918 190 T HA 0.223 4.573 4.350 -0.000 0.000 0.302 190 T C 1.123 175.854 174.700 0.053 0.000 1.045 190 T CA 0.536 62.648 62.100 0.020 0.000 1.114 190 T CB 0.935 69.814 68.868 0.017 0.000 0.965 190 T HN 0.892 nan 8.240 nan 0.000 0.540 191 S N 1.778 117.513 115.700 0.057 0.000 2.419 191 S HA -0.133 4.337 4.470 -0.000 0.000 0.235 191 S C 2.263 176.913 174.600 0.084 0.000 1.019 191 S CA 1.307 59.560 58.200 0.088 0.000 0.982 191 S CB -0.575 62.665 63.200 0.068 0.000 0.789 191 S HN 0.982 nan 8.310 nan 0.000 0.490 192 S N 0.619 116.352 115.700 0.054 0.000 2.515 192 S HA -0.010 4.460 4.470 -0.000 0.000 0.231 192 S C 1.568 176.196 174.600 0.046 0.000 0.987 192 S CA 0.864 59.087 58.200 0.038 0.000 0.936 192 S CB -0.524 62.690 63.200 0.023 0.000 0.766 192 S HN 0.429 nan 8.310 nan 0.000 0.528 193 T N 0.077 114.677 114.554 0.078 0.000 2.894 193 T HA 0.114 4.464 4.350 -0.000 0.000 0.258 193 T C -0.080 174.717 174.700 0.162 0.000 1.043 193 T CA 0.593 62.752 62.100 0.098 0.000 1.141 193 T CB -0.097 68.826 68.868 0.093 0.000 0.873 193 T HN 0.682 nan 8.240 nan 0.000 0.449 194 W N 2.619 123.911 121.300 -0.014 0.000 2.819 194 W HA 0.442 5.102 4.660 -0.000 0.000 0.337 194 W C -2.375 174.143 176.519 -0.003 0.000 1.077 194 W CA -2.216 55.124 57.345 -0.008 0.000 1.226 194 W CB 1.660 31.109 29.460 -0.018 0.000 1.419 194 W HN -0.196 nan 8.180 nan 0.000 0.502 195 P HA -0.019 nan 4.420 nan 0.000 0.255 195 P C 1.016 177.984 177.300 -0.553 0.000 1.357 195 P CA 0.724 62.974 63.100 -1.417 0.000 0.839 195 P CB 0.084 30.851 31.700 -1.555 0.000 1.356 196 S N -1.082 114.461 115.700 -0.262 0.000 2.399 196 S HA -0.113 4.356 4.470 -0.000 0.000 0.231 196 S C 0.974 175.527 174.600 -0.078 0.000 1.022 196 S CA 0.569 58.689 58.200 -0.134 0.000 0.983 196 S CB -0.659 62.501 63.200 -0.067 0.000 0.803 196 S HN 0.284 nan 8.310 nan 0.000 0.480 197 Q N 0.811 120.594 119.800 -0.029 0.000 2.345 197 Q HA 0.553 4.893 4.340 -0.000 0.000 0.268 197 Q C -1.024 175.036 176.000 0.099 0.000 1.054 197 Q CA -0.520 55.304 55.803 0.035 0.000 0.835 197 Q CB 1.898 30.675 28.738 0.066 0.000 1.339 197 Q HN 0.236 nan 8.270 nan 0.000 0.447 198 S N 1.812 117.574 115.700 0.103 0.000 2.510 198 S HA 0.339 4.809 4.470 -0.000 0.000 0.279 198 S C -0.459 174.281 174.600 0.233 0.000 1.284 198 S CA -0.288 58.007 58.200 0.158 0.000 1.059 198 S CB 0.004 63.268 63.200 0.106 0.000 0.901 198 S HN 0.396 nan 8.310 nan 0.000 0.491 199 I N 4.505 125.280 120.570 0.343 0.000 2.418 199 I HA 0.323 4.493 4.170 -0.000 0.000 0.287 199 I C -0.336 175.988 176.117 0.344 0.000 1.008 199 I CA -0.369 61.120 61.300 0.314 0.000 1.104 199 I CB 2.266 40.396 38.000 0.216 0.000 1.264 199 I HN 0.489 nan 8.210 nan 0.000 0.438 200 T N 4.471 119.227 114.554 0.337 0.000 2.848 200 T HA 0.195 4.545 4.350 -0.000 0.000 0.285 200 T C -0.781 173.991 174.700 0.120 0.000 0.995 200 T CA -0.360 61.876 62.100 0.225 0.000 0.970 200 T CB 1.661 70.601 68.868 0.121 0.000 0.976 200 T HN 0.604 nan 8.240 nan 0.000 0.441 201 c N 4.255 122.770 118.600 -0.141 0.000 2.499 201 c HA 0.474 5.044 4.570 -0.000 0.000 0.386 201 c C 0.045 173.918 174.090 -0.363 0.000 1.293 201 c CA -0.595 55.351 56.329 -0.638 0.000 1.884 201 c CB -1.637 40.479 42.510 -0.656 0.000 2.509 201 c HN 0.916 nan 8.230 nan 0.000 0.566 202 N N 3.917 122.385 118.700 -0.386 0.000 2.446 202 N HA 0.587 5.327 4.740 -0.000 0.000 0.265 202 N C -1.395 173.970 175.510 -0.243 0.000 0.975 202 N CA -0.526 52.385 53.050 -0.231 0.000 0.928 202 N CB 1.766 40.162 38.487 -0.152 0.000 1.160 202 N HN 0.438 nan 8.380 nan 0.000 0.495 203 V N 1.239 121.036 119.914 -0.196 0.000 2.531 203 V HA 0.794 4.914 4.120 -0.000 0.000 0.301 203 V C -0.444 175.569 176.094 -0.135 0.000 1.034 203 V CA -0.782 61.405 62.300 -0.187 0.000 0.865 203 V CB 1.400 33.096 31.823 -0.212 0.000 0.995 203 V HN 0.770 nan 8.190 nan 0.000 0.424 204 A N 3.097 125.845 122.820 -0.120 0.000 2.342 204 A HA 0.742 5.062 4.320 -0.000 0.000 0.323 204 A C -0.658 176.897 177.584 -0.049 0.000 1.125 204 A CA -0.477 51.513 52.037 -0.078 0.000 0.785 204 A CB 0.898 19.853 19.000 -0.075 0.000 1.221 204 A HN 0.978 nan 8.150 nan 0.000 0.463 205 H N 4.460 123.446 119.070 -0.139 0.000 2.716 205 H HA 0.273 4.829 4.556 -0.000 0.000 0.260 205 H C -2.311 172.969 175.328 -0.079 0.000 1.280 205 H CA -1.731 54.235 56.048 -0.137 0.000 1.506 205 H CB 1.592 31.264 29.762 -0.150 0.000 1.514 205 H HN 0.376 nan 8.280 nan 0.000 0.502 206 P HA -0.173 nan 4.420 nan 0.000 0.217 206 P C 1.416 178.556 177.300 -0.267 0.000 1.151 206 P CA 1.874 64.840 63.100 -0.223 0.000 0.849 206 P CB 0.203 31.794 31.700 -0.182 0.000 0.787 207 A N -0.030 122.502 122.820 -0.481 0.000 1.933 207 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 207 A C 2.194 179.695 177.584 -0.138 0.000 1.175 207 A CA 2.297 54.144 52.037 -0.317 0.000 0.628 207 A CB -1.402 17.380 19.000 -0.362 0.000 0.814 207 A HN 0.371 nan 8.150 nan 0.000 0.444 208 S N -1.765 113.883 115.700 -0.086 0.000 2.575 208 S HA 0.240 4.710 4.470 -0.000 0.000 0.215 208 S C 0.540 175.167 174.600 0.045 0.000 0.966 208 S CA 0.680 58.941 58.200 0.101 0.000 0.911 208 S CB -0.387 62.993 63.200 0.300 0.000 0.780 208 S HN 0.802 nan 8.310 nan 0.000 0.514 209 S N 1.503 117.194 115.700 -0.016 0.000 3.628 209 S HA -0.121 4.349 4.470 -0.000 0.000 0.373 209 S C 0.209 174.811 174.600 0.003 0.000 0.968 209 S CA 0.860 59.050 58.200 -0.016 0.000 1.215 209 S CB -2.516 60.678 63.200 -0.010 0.000 0.912 209 S HN 1.144 nan 8.310 nan 0.000 0.495 210 T N -1.357 113.206 114.554 0.014 0.000 2.876 210 T HA 0.730 5.080 4.350 -0.000 0.000 0.289 210 T C -0.954 173.740 174.700 -0.010 0.000 1.014 210 T CA -1.023 61.086 62.100 0.014 0.000 0.986 210 T CB 2.065 70.955 68.868 0.038 0.000 1.021 210 T HN 0.258 nan 8.240 nan 0.000 0.458 211 K N 2.120 122.506 120.400 -0.024 0.000 2.578 211 K HA 0.650 4.970 4.320 -0.000 0.000 0.250 211 K C -1.510 175.063 176.600 -0.046 0.000 0.955 211 K CA -0.856 55.407 56.287 -0.041 0.000 0.825 211 K CB 2.605 35.083 32.500 -0.037 0.000 1.151 211 K HN 0.469 nan 8.250 nan 0.000 0.432 212 V N 2.429 122.303 119.914 -0.067 0.000 2.656 212 V HA 0.344 4.464 4.120 -0.000 0.000 0.307 212 V C -0.938 175.106 176.094 -0.083 0.000 1.051 212 V CA -0.898 61.360 62.300 -0.069 0.000 0.893 212 V CB 2.093 33.865 31.823 -0.085 0.000 0.999 212 V HN 0.700 nan 8.190 nan 0.000 0.426 213 D N 3.870 124.235 120.400 -0.059 0.000 2.362 213 D HA 0.526 5.166 4.640 -0.000 0.000 0.247 213 D C -0.582 175.696 176.300 -0.035 0.000 1.050 213 D CA -0.571 53.395 54.000 -0.056 0.000 0.839 213 D CB 2.168 42.951 40.800 -0.029 0.000 1.283 213 D HN 0.257 nan 8.370 nan 0.000 0.477 214 K N 1.714 122.091 120.400 -0.039 0.000 2.604 214 K HA 0.215 4.535 4.320 -0.000 0.000 0.247 214 K C -0.295 176.342 176.600 0.062 0.000 0.956 214 K CA -0.619 55.673 56.287 0.009 0.000 0.896 214 K CB 2.586 35.085 32.500 -0.003 0.000 1.131 214 K HN 0.282 nan 8.250 nan 0.000 0.440 215 K N 3.982 124.440 120.400 0.097 0.000 2.379 215 K HA 0.140 4.460 4.320 -0.000 0.000 0.284 215 K C 0.093 176.816 176.600 0.206 0.000 1.044 215 K CA -0.500 55.882 56.287 0.158 0.000 0.974 215 K CB 0.466 33.047 32.500 0.136 0.000 0.962 215 K HN 0.358 nan 8.250 nan 0.000 0.474 216 I N 4.949 125.692 120.570 0.288 0.000 2.436 216 I HA 0.066 4.236 4.170 -0.000 0.000 0.289 216 I C 0.419 176.817 176.117 0.469 0.000 1.083 216 I CA 0.327 61.820 61.300 0.321 0.000 1.372 216 I CB 0.358 38.493 38.000 0.225 0.000 1.408 216 I HN 0.600 nan 8.210 nan 0.000 0.516 217 E N 7.766 128.182 120.200 0.361 0.000 2.183 217 E HA 0.447 4.797 4.350 -0.000 0.000 0.271 217 E C -2.291 174.516 176.600 0.344 0.000 0.919 217 E CA -1.879 54.700 56.400 0.299 0.000 0.781 217 E CB 1.480 31.277 29.700 0.163 0.000 1.140 217 E HN 0.272 nan 8.360 nan 0.000 0.402 218 P HA 0.044 nan 4.420 nan 0.000 0.265 218 P C -0.311 177.074 177.300 0.142 0.000 1.193 218 P CA 0.177 63.404 63.100 0.211 0.000 0.765 218 P CB 0.484 32.157 31.700 -0.045 0.000 0.823 219 R N 1.574 122.162 120.500 0.147 0.000 2.491 219 R HA 0.428 4.768 4.340 -0.000 0.000 0.283 219 R C 1.105 177.441 176.300 0.060 0.000 1.072 219 R CA -0.025 56.132 56.100 0.093 0.000 1.048 219 R CB 0.347 30.698 30.300 0.086 0.000 0.983 219 R HN 0.586 nan 8.270 nan 0.000 0.450 220 G N 2.840 111.666 108.800 0.044 0.000 2.557 220 G HA2 0.434 4.394 3.960 -0.000 0.000 0.302 220 G HA3 0.434 4.394 3.960 -0.000 0.000 0.302 220 G C -1.680 173.234 174.900 0.023 0.000 1.311 220 G CA -0.956 44.160 45.100 0.028 0.000 1.030 220 G HN 0.418 nan 8.290 nan 0.000 0.509 221 P HA 0.000 nan 4.420 nan 0.000 0.216 221 P CA 0.000 63.108 63.100 0.013 0.000 0.800 221 P CB 0.000 31.706 31.700 0.009 0.000 0.726