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 2vdn_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 0.000 176.564 176.600 -0.060 0.000 1.382 1 E CA 0.000 56.380 56.400 -0.034 0.000 0.976 1 E CB 0.000 29.686 29.700 -0.023 0.000 0.812 2 V N 4.025 123.820 119.914 -0.199 0.000 2.585 2 V HA 0.140 4.260 4.120 -0.000 0.000 0.296 2 V C 0.157 176.074 176.094 -0.294 0.000 1.035 2 V CA 0.831 62.929 62.300 -0.336 0.000 1.084 2 V CB 1.161 32.377 31.823 -1.011 0.000 0.953 2 V HN 0.639 nan 8.190 nan 0.000 0.483 3 Q N 4.035 123.836 119.800 0.001 0.000 2.313 3 Q HA 0.440 4.780 4.340 -0.000 0.000 0.260 3 Q C -2.158 173.926 176.000 0.140 0.000 0.972 3 Q CA -0.806 55.007 55.803 0.016 0.000 0.886 3 Q CB 1.772 30.513 28.738 0.004 0.000 1.373 3 Q HN 0.596 nan 8.270 nan 0.000 0.416 4 L N 3.411 124.692 121.223 0.097 0.000 2.264 4 L HA 0.405 4.745 4.340 -0.000 0.000 0.289 4 L C -0.402 176.493 176.870 0.042 0.000 1.044 4 L CA 0.160 55.053 54.840 0.087 0.000 0.807 4 L CB 1.548 43.644 42.059 0.062 0.000 1.192 4 L HN 0.532 nan 8.230 nan 0.000 0.425 5 Q N 3.864 123.668 119.800 0.007 0.000 2.425 5 Q HA 0.392 4.732 4.340 -0.000 0.000 0.254 5 Q C -0.846 175.161 176.000 0.011 0.000 1.032 5 Q CA -0.386 55.422 55.803 0.008 0.000 0.798 5 Q CB 1.583 30.314 28.738 -0.012 0.000 1.210 5 Q HN 0.556 nan 8.270 nan 0.000 0.491 6 Q N 0.751 120.576 119.800 0.042 0.000 2.260 6 Q HA 0.350 4.690 4.340 -0.000 0.000 0.238 6 Q C 0.078 176.117 176.000 0.066 0.000 0.948 6 Q CA -0.511 55.336 55.803 0.074 0.000 0.895 6 Q CB 1.225 30.031 28.738 0.113 0.000 1.218 6 Q HN 0.614 nan 8.270 nan 0.000 0.470 7 S N -0.157 115.593 115.700 0.083 0.000 2.600 7 S HA 0.422 4.892 4.470 -0.000 0.000 0.265 7 S C 0.496 175.127 174.600 0.051 0.000 1.325 7 S CA -0.588 57.649 58.200 0.061 0.000 1.002 7 S CB 0.701 63.942 63.200 0.068 0.000 0.921 7 S HN 0.708 nan 8.310 nan 0.000 0.554 8 G N -0.248 108.573 108.800 0.035 0.000 2.588 8 G HA2 0.513 4.473 3.960 -0.000 0.000 0.278 8 G HA3 0.513 4.473 3.960 -0.000 0.000 0.278 8 G C 0.135 175.050 174.900 0.024 0.000 1.307 8 G CA -0.589 44.526 45.100 0.025 0.000 1.016 8 G HN 1.224 nan 8.290 nan 0.000 0.503 9 A N -0.253 122.577 122.820 0.016 0.000 2.511 9 A HA 0.439 4.759 4.320 -0.000 0.000 0.242 9 A C 0.286 177.880 177.584 0.017 0.000 1.069 9 A CA 0.164 52.212 52.037 0.017 0.000 0.763 9 A CB 0.166 19.168 19.000 0.004 0.000 1.001 9 A HN 0.484 nan 8.150 nan 0.000 0.498 10 E N 0.879 121.095 120.200 0.027 0.000 2.179 10 E HA 0.448 4.798 4.350 -0.000 0.000 0.275 10 E C -1.443 175.181 176.600 0.041 0.000 0.945 10 E CA -0.690 55.725 56.400 0.025 0.000 0.792 10 E CB 1.985 31.694 29.700 0.014 0.000 1.125 10 E HN 0.448 nan 8.360 nan 0.000 0.397 11 L N 4.253 125.501 121.223 0.042 0.000 2.345 11 L HA 0.343 4.683 4.340 -0.000 0.000 0.274 11 L C -0.967 175.954 176.870 0.085 0.000 0.999 11 L CA -0.869 54.016 54.840 0.075 0.000 0.849 11 L CB 1.122 43.214 42.059 0.056 0.000 1.220 11 L HN 0.305 nan 8.230 nan 0.000 0.422 12 V N 1.598 121.567 119.914 0.092 0.000 3.074 12 V HA 0.686 4.806 4.120 -0.000 0.000 0.314 12 V C -0.359 175.779 176.094 0.072 0.000 1.117 12 V CA -1.041 61.298 62.300 0.065 0.000 1.014 12 V CB 1.948 33.791 31.823 0.033 0.000 1.057 12 V HN 0.630 nan 8.190 nan 0.000 0.438 13 K N 2.340 122.768 120.400 0.046 0.000 2.110 13 K HA 0.536 4.856 4.320 -0.000 0.000 0.263 13 K C -2.681 173.931 176.600 0.020 0.000 0.975 13 K CA -1.862 54.445 56.287 0.034 0.000 0.895 13 K CB 1.597 34.111 32.500 0.022 0.000 1.060 13 K HN 0.590 nan 8.250 nan 0.000 0.448 14 P HA -0.040 nan 4.420 nan 0.000 0.267 14 P C 0.545 177.845 177.300 -0.001 0.000 1.205 14 P CA 0.625 63.730 63.100 0.007 0.000 0.765 14 P CB 0.867 32.568 31.700 0.000 0.000 0.828 15 G N 1.723 110.522 108.800 -0.002 0.000 2.308 15 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.221 15 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.221 15 G C 0.485 175.378 174.900 -0.012 0.000 1.032 15 G CA 0.181 45.276 45.100 -0.009 0.000 0.623 15 G HN 0.854 nan 8.290 nan 0.000 0.506 16 A N 0.138 122.952 122.820 -0.010 0.000 2.262 16 A HA 0.787 5.107 4.320 -0.000 0.000 0.273 16 A C 0.770 178.339 177.584 -0.025 0.000 1.202 16 A CA 1.214 53.241 52.037 -0.016 0.000 0.811 16 A CB 0.369 19.363 19.000 -0.009 0.000 1.159 16 A HN 1.206 nan 8.150 nan 0.000 0.505 17 S N -2.237 113.442 115.700 -0.035 0.000 2.607 17 S HA 0.648 5.118 4.470 -0.000 0.000 0.303 17 S C -0.845 173.719 174.600 -0.060 0.000 1.086 17 S CA -0.490 57.678 58.200 -0.053 0.000 0.995 17 S CB 1.662 64.825 63.200 -0.061 0.000 1.084 17 S HN 1.081 nan 8.310 nan 0.000 0.507 18 V N 1.331 121.191 119.914 -0.089 0.000 3.007 18 V HA 0.700 4.820 4.120 -0.000 0.000 0.311 18 V C -1.545 174.464 176.094 -0.141 0.000 1.120 18 V CA -0.731 61.509 62.300 -0.100 0.000 0.980 18 V CB 2.146 33.909 31.823 -0.100 0.000 1.033 18 V HN 0.843 nan 8.190 nan 0.000 0.429 19 K N 5.467 125.794 120.400 -0.121 0.000 2.604 19 K HA 0.595 4.915 4.320 -0.000 0.000 0.247 19 K C -1.477 175.076 176.600 -0.079 0.000 0.956 19 K CA -0.563 55.648 56.287 -0.126 0.000 0.896 19 K CB 1.213 33.648 32.500 -0.107 0.000 1.131 19 K HN 0.686 nan 8.250 nan 0.000 0.440 20 L N 2.529 123.656 121.223 -0.160 0.000 2.379 20 L HA 0.464 4.804 4.340 -0.000 0.000 0.269 20 L C 0.349 177.263 176.870 0.074 0.000 1.084 20 L CA -0.686 54.098 54.840 -0.093 0.000 0.802 20 L CB 1.569 43.475 42.059 -0.254 0.000 1.175 20 L HN 0.674 nan 8.230 nan 0.000 0.448 21 S N 0.407 116.213 115.700 0.177 0.000 2.600 21 S HA 0.659 5.129 4.470 -0.000 0.000 0.300 21 S C -0.859 173.846 174.600 0.174 0.000 1.087 21 S CA -0.811 57.471 58.200 0.137 0.000 0.965 21 S CB 2.030 65.288 63.200 0.096 0.000 1.089 21 S HN 0.761 nan 8.310 nan 0.000 0.496 22 c N 2.580 121.188 118.600 0.013 0.000 2.679 22 c HA 0.686 5.256 4.570 -0.000 0.000 0.354 22 c C -0.550 173.451 174.090 -0.147 0.000 1.067 22 c CA -0.020 56.288 56.329 -0.036 0.000 1.317 22 c CB -0.187 42.235 42.510 -0.146 0.000 1.843 22 c HN 0.962 nan 8.230 nan 0.000 0.459 23 T N 5.045 119.525 114.554 -0.123 0.000 2.771 23 T HA 0.651 5.001 4.350 -0.000 0.000 0.281 23 T C 0.444 175.026 174.700 -0.197 0.000 0.982 23 T CA 0.022 62.022 62.100 -0.165 0.000 0.978 23 T CB 1.415 70.207 68.868 -0.128 0.000 0.930 23 T HN 1.107 nan 8.240 nan 0.000 0.447 24 A N 2.852 125.464 122.820 -0.346 0.000 2.445 24 A HA 0.578 4.898 4.320 -0.000 0.000 0.242 24 A C 0.495 177.743 177.584 -0.559 0.000 1.075 24 A CA -0.324 51.279 52.037 -0.723 0.000 0.777 24 A CB 0.280 18.461 19.000 -1.366 0.000 1.013 24 A HN 0.693 nan 8.150 nan 0.000 0.493 25 S N 0.721 116.138 115.700 -0.471 0.000 2.677 25 S HA 0.553 5.023 4.470 -0.000 0.000 0.283 25 S C 0.399 174.967 174.600 -0.054 0.000 1.159 25 S CA 0.631 58.704 58.200 -0.210 0.000 1.001 25 S CB 0.595 63.745 63.200 -0.085 0.000 1.032 25 S HN 2.605 nan 8.310 nan 0.000 0.487 26 G N 3.219 111.986 108.800 -0.055 0.000 2.136 26 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.242 26 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.242 26 G C -0.156 174.862 174.900 0.196 0.000 0.989 26 G CA 0.754 45.891 45.100 0.061 0.000 0.682 26 G HN 1.865 nan 8.290 nan 0.000 0.522 27 F N -2.450 117.456 119.950 -0.073 0.000 2.842 27 F HA 0.646 5.173 4.527 -0.000 0.000 0.319 27 F C -1.262 174.499 175.800 -0.065 0.000 1.159 27 F CA -1.879 56.082 58.000 -0.066 0.000 0.902 27 F CB 0.241 39.194 39.000 -0.079 0.000 1.311 27 F HN -0.058 nan 8.300 nan 0.000 0.453 28 N N 1.720 120.419 118.700 -0.002 0.000 2.430 28 N HA 0.324 5.064 4.740 -0.000 0.000 0.292 28 N C 0.636 176.138 175.510 -0.013 0.000 1.051 28 N CA -0.471 52.507 53.050 -0.119 0.000 0.917 28 N CB 2.274 40.740 38.487 -0.036 0.000 1.164 28 N HN 0.839 nan 8.380 nan 0.000 0.484 29 I N 2.760 123.242 120.570 -0.148 0.000 2.335 29 I HA -0.249 3.921 4.170 -0.000 0.000 0.251 29 I C 2.110 178.236 176.117 0.015 0.000 1.129 29 I CA 1.534 62.815 61.300 -0.031 0.000 1.402 29 I CB -0.009 37.925 38.000 -0.111 0.000 1.069 29 I HN 0.566 nan 8.210 nan 0.000 0.424 30 K N -0.860 119.528 120.400 -0.021 0.000 2.555 30 K HA -0.080 4.240 4.320 -0.000 0.000 0.193 30 K C 0.964 177.528 176.600 -0.059 0.000 1.032 30 K CA 0.953 57.211 56.287 -0.048 0.000 1.004 30 K CB -0.311 32.156 32.500 -0.055 0.000 0.804 30 K HN 0.228 nan 8.250 nan 0.000 0.496 31 D N 1.838 122.237 120.400 -0.002 0.000 2.264 31 D HA -0.062 4.578 4.640 -0.000 0.000 0.208 31 D C 0.869 177.085 176.300 -0.141 0.000 0.966 31 D CA 1.380 55.363 54.000 -0.028 0.000 0.864 31 D CB 0.309 41.149 40.800 0.067 0.000 0.933 31 D HN 0.584 nan 8.370 nan 0.000 0.499 32 T N -3.915 110.537 114.554 -0.171 0.000 2.731 32 T HA 0.339 4.689 4.350 -0.000 0.000 0.300 32 T C -0.457 174.074 174.700 -0.282 0.000 1.283 32 T CA -0.953 60.962 62.100 -0.308 0.000 1.005 32 T CB 0.625 69.371 68.868 -0.203 0.000 1.420 32 T HN -0.090 nan 8.240 nan 0.000 0.503 33 Y N -0.000 120.152 120.300 -0.247 0.000 2.702 33 Y HA 0.430 4.979 4.550 -0.000 0.000 0.336 33 Y C 0.515 176.279 175.900 -0.226 0.000 1.235 33 Y CA -0.288 57.663 58.100 -0.250 0.000 1.492 33 Y CB 0.551 38.844 38.460 -0.278 0.000 1.308 33 Y HN 0.400 nan 8.280 nan 0.000 0.589 34 V N 4.081 123.933 119.914 -0.103 0.000 2.487 34 V HA 0.269 4.389 4.120 -0.000 0.000 0.298 34 V C -0.229 175.677 176.094 -0.313 0.000 1.028 34 V CA -0.950 61.246 62.300 -0.173 0.000 0.860 34 V CB 1.112 32.841 31.823 -0.156 0.000 0.991 34 V HN 0.744 nan 8.190 nan 0.000 0.427 35 H N 2.087 121.024 119.070 -0.222 0.000 2.595 35 H HA 0.456 5.012 4.556 -0.000 0.000 0.346 35 H C -1.461 173.628 175.328 -0.399 0.000 1.181 35 H CA -0.527 55.419 56.048 -0.171 0.000 1.242 35 H CB 2.167 31.926 29.762 -0.004 0.000 1.652 35 H HN 0.596 nan 8.280 nan 0.000 0.548 36 W N 0.763 122.013 121.300 -0.084 0.000 2.702 36 W HA 0.470 5.130 4.660 -0.000 0.000 0.331 36 W C -0.927 175.522 176.519 -0.117 0.000 1.049 36 W CA -0.484 56.805 57.345 -0.093 0.000 1.230 36 W CB 1.746 31.134 29.460 -0.120 0.000 1.408 36 W HN 0.141 nan 8.180 nan 0.000 0.492 37 V N 3.057 123.142 119.914 0.286 0.000 2.789 37 V HA 0.448 4.568 4.120 -0.000 0.000 0.311 37 V C -0.485 175.802 176.094 0.321 0.000 1.073 37 V CA -1.528 60.926 62.300 0.256 0.000 0.921 37 V CB 1.927 33.922 31.823 0.288 0.000 1.009 37 V HN 0.408 nan 8.190 nan 0.000 0.426 38 K N 3.023 123.519 120.400 0.161 0.000 2.182 38 K HA 0.623 4.943 4.320 -0.000 0.000 0.262 38 K C -0.903 175.747 176.600 0.084 0.000 0.957 38 K CA -0.523 55.746 56.287 -0.030 0.000 0.842 38 K CB 1.692 34.151 32.500 -0.068 0.000 1.099 38 K HN 0.790 nan 8.250 nan 0.000 0.438 39 Q N 3.662 123.480 119.800 0.030 0.000 2.323 39 Q HA 0.392 4.732 4.340 -0.000 0.000 0.271 39 Q C -1.444 174.577 176.000 0.035 0.000 1.048 39 Q CA -0.800 55.072 55.803 0.115 0.000 0.792 39 Q CB 1.703 30.614 28.738 0.288 0.000 1.280 39 Q HN 0.599 nan 8.270 nan 0.000 0.441 40 R N 3.133 123.667 120.500 0.056 0.000 2.771 40 R HA 0.345 4.685 4.340 -0.000 0.000 0.274 40 R C -2.056 174.279 176.300 0.058 0.000 0.987 40 R CA -1.891 54.240 56.100 0.050 0.000 0.908 40 R CB 1.465 31.796 30.300 0.051 0.000 1.213 40 R HN 0.445 nan 8.270 nan 0.000 0.468 41 P HA -0.229 nan 4.420 nan 0.000 0.214 41 P C 0.746 178.074 177.300 0.047 0.000 1.163 41 P CA 1.325 64.457 63.100 0.052 0.000 0.889 41 P CB 0.356 32.090 31.700 0.055 0.000 0.790 42 E N -0.904 119.325 120.200 0.048 0.000 2.060 42 E HA -0.154 4.196 4.350 -0.000 0.000 0.189 42 E C 1.873 178.501 176.600 0.047 0.000 0.974 42 E CA 0.776 57.202 56.400 0.043 0.000 0.808 42 E CB -0.059 29.666 29.700 0.041 0.000 0.768 42 E HN 0.122 nan 8.360 nan 0.000 0.453 43 Q N -0.324 119.509 119.800 0.055 0.000 2.432 43 Q HA 0.161 4.501 4.340 -0.000 0.000 0.205 43 Q C 0.755 176.799 176.000 0.074 0.000 0.945 43 Q CA 0.621 56.463 55.803 0.065 0.000 0.924 43 Q CB 0.790 29.573 28.738 0.075 0.000 1.016 43 Q HN 0.411 nan 8.270 nan 0.000 0.503 44 G N 0.128 108.969 108.800 0.068 0.000 2.525 44 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.248 44 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.248 44 G C -0.824 174.133 174.900 0.095 0.000 1.238 44 G CA -0.471 44.670 45.100 0.069 0.000 0.926 44 G HN 0.176 nan 8.290 nan 0.000 0.574 45 L N 0.986 122.272 121.223 0.105 0.000 2.275 45 L HA 0.613 4.953 4.340 -0.000 0.000 0.288 45 L C 0.343 177.327 176.870 0.191 0.000 1.046 45 L CA -0.276 54.653 54.840 0.149 0.000 0.805 45 L CB 1.388 43.532 42.059 0.142 0.000 1.193 45 L HN 0.590 nan 8.230 nan 0.000 0.426 46 E N 2.135 122.471 120.200 0.227 0.000 2.234 46 E HA 0.159 4.509 4.350 -0.000 0.000 0.266 46 E C -1.579 175.190 176.600 0.281 0.000 0.877 46 E CA -0.735 55.840 56.400 0.291 0.000 0.758 46 E CB 2.196 32.122 29.700 0.377 0.000 1.170 46 E HN 0.419 nan 8.360 nan 0.000 0.415 47 W N 5.478 126.860 121.300 0.136 0.000 2.345 47 W HA 0.243 4.903 4.660 0.000 0.000 0.308 47 W C -0.083 176.457 176.519 0.036 0.000 1.273 47 W CA -0.080 57.317 57.345 0.087 0.000 1.243 47 W CB 0.333 29.848 29.460 0.091 0.000 1.260 47 W HN 0.659 nan 8.180 nan 0.000 0.509 48 I N 4.872 125.078 120.570 -0.608 0.000 2.339 48 I HA 0.257 4.427 4.170 -0.000 0.000 0.245 48 I C 1.525 177.108 176.117 -0.891 0.000 1.096 48 I CA 1.165 61.985 61.300 -0.800 0.000 1.408 48 I CB -0.504 37.113 38.000 -0.640 0.000 1.092 48 I HN 0.592 nan 8.210 nan 0.000 0.423 49 G N 0.501 108.470 108.800 -1.385 0.000 2.317 49 G HA2 0.427 4.387 3.960 -0.000 0.000 0.293 49 G HA3 0.427 4.387 3.960 -0.000 0.000 0.293 49 G C -1.556 172.923 174.900 -0.701 0.000 1.287 49 G CA -0.768 43.505 45.100 -1.377 0.000 0.850 49 G HN 0.262 nan 8.290 nan 0.000 0.515 50 R N -1.270 118.985 120.500 -0.408 0.000 2.764 50 R HA 0.853 5.193 4.340 -0.000 0.000 0.270 50 R C -1.792 174.374 176.300 -0.224 0.000 1.014 50 R CA -0.982 54.952 56.100 -0.277 0.000 0.904 50 R CB 1.984 32.052 30.300 -0.387 0.000 1.236 50 R HN 0.951 nan 8.270 nan 0.000 0.466 51 I N 0.897 121.391 120.570 -0.126 0.000 2.769 51 I HA 0.318 4.488 4.170 -0.000 0.000 0.298 51 I C -1.601 174.559 176.117 0.072 0.000 1.128 51 I CA -0.820 60.473 61.300 -0.011 0.000 1.031 51 I CB 2.544 40.557 38.000 0.022 0.000 1.235 51 I HN 0.809 nan 8.210 nan 0.000 0.423 52 D N 7.958 128.428 120.400 0.116 0.000 2.467 52 D HA 0.395 5.035 4.640 -0.000 0.000 0.220 52 D C -2.029 174.245 176.300 -0.044 0.000 1.103 52 D CA -2.441 51.582 54.000 0.038 0.000 0.886 52 D CB 1.605 42.439 40.800 0.057 0.000 1.025 52 D HN 0.187 nan 8.370 nan 0.000 0.514 53 P HA -0.063 nan 4.420 nan 0.000 0.225 53 P C 1.031 178.284 177.300 -0.079 0.000 1.148 53 P CA 0.746 63.815 63.100 -0.051 0.000 0.779 53 P CB 0.248 31.924 31.700 -0.040 0.000 0.780 54 A N 0.733 123.491 122.820 -0.103 0.000 1.978 54 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 54 A C 1.690 179.189 177.584 -0.142 0.000 1.170 54 A CA 2.233 54.205 52.037 -0.108 0.000 0.636 54 A CB -1.088 17.845 19.000 -0.112 0.000 0.810 54 A HN 0.398 nan 8.150 nan 0.000 0.448 55 N N -4.727 113.845 118.700 -0.213 0.000 2.067 55 N HA 0.315 5.055 4.740 -0.000 0.000 0.227 55 N C 0.870 176.081 175.510 -0.498 0.000 1.348 55 N CA 1.103 53.915 53.050 -0.396 0.000 0.879 55 N CB 0.109 38.242 38.487 -0.591 0.000 1.109 55 N HN 0.720 nan 8.380 nan 0.000 0.501 56 G N -0.748 107.892 108.800 -0.267 0.000 2.199 56 G HA2 -0.314 3.645 3.960 -0.000 0.000 0.254 56 G HA3 -0.314 3.645 3.960 -0.000 0.000 0.254 56 G C -0.549 174.338 174.900 -0.022 0.000 0.982 56 G CA 0.306 45.328 45.100 -0.130 0.000 0.632 56 G HN 0.295 nan 8.290 nan 0.000 0.529 57 Y N 2.225 122.556 120.300 0.053 0.000 2.597 57 Y HA 0.456 5.005 4.550 -0.000 0.000 0.336 57 Y C 1.360 177.288 175.900 0.046 0.000 1.216 57 Y CA 0.084 58.221 58.100 0.063 0.000 1.463 57 Y CB 0.508 39.014 38.460 0.077 0.000 1.303 57 Y HN 0.421 nan 8.280 nan 0.000 0.576 58 T N 0.814 115.483 114.554 0.193 0.000 2.901 58 T HA 0.783 5.133 4.350 -0.000 0.000 0.293 58 T C -0.962 173.705 174.700 -0.055 0.000 1.084 58 T CA -1.272 60.821 62.100 -0.012 0.000 1.008 58 T CB 2.542 71.342 68.868 -0.114 0.000 1.170 58 T HN 0.321 nan 8.240 nan 0.000 0.509 59 K N 0.861 121.112 120.400 -0.249 0.000 2.501 59 K HA 0.511 4.831 4.320 -0.000 0.000 0.252 59 K C -1.864 174.536 176.600 -0.333 0.000 0.934 59 K CA -0.519 55.718 56.287 -0.084 0.000 0.797 59 K CB 2.392 34.973 32.500 0.136 0.000 1.270 59 K HN 0.797 nan 8.250 nan 0.000 0.431 60 Y N -0.270 120.097 120.300 0.111 0.000 2.512 60 Y HA 0.185 4.735 4.550 -0.000 0.000 0.348 60 Y C 0.213 176.223 175.900 0.184 0.000 0.990 60 Y CA -0.926 57.176 58.100 0.003 0.000 1.033 60 Y CB 1.597 40.076 38.460 0.031 0.000 1.259 60 Y HN 0.488 nan 8.280 nan 0.000 0.461 61 D N 3.271 123.888 120.400 0.362 0.000 2.390 61 D HA 0.095 4.735 4.640 -0.000 0.000 0.249 61 D C -1.821 174.682 176.300 0.339 0.000 1.144 61 D CA -1.545 52.731 54.000 0.460 0.000 0.880 61 D CB 1.744 42.887 40.800 0.571 0.000 1.182 61 D HN 0.262 nan 8.370 nan 0.000 0.451 62 P HA -0.178 nan 4.420 nan 0.000 0.217 62 P C 0.985 178.319 177.300 0.056 0.000 1.148 62 P CA 1.516 64.694 63.100 0.131 0.000 0.834 62 P CB 0.257 32.017 31.700 0.100 0.000 0.783 63 K N -1.677 118.738 120.400 0.025 0.000 2.103 63 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 63 K C 1.221 177.586 176.600 -0.392 0.000 1.048 63 K CA 1.330 57.485 56.287 -0.220 0.000 0.930 63 K CB -0.458 31.827 32.500 -0.358 0.000 0.716 63 K HN 0.231 nan 8.250 nan 0.000 0.444 64 F N 0.452 120.429 119.950 0.046 0.000 2.653 64 F HA 0.162 4.689 4.527 -0.000 0.000 0.304 64 F C 0.487 176.233 175.800 -0.091 0.000 1.092 64 F CA -0.680 57.323 58.000 0.004 0.000 1.279 64 F CB 0.182 39.206 39.000 0.040 0.000 1.044 64 F HN -0.125 nan 8.300 nan 0.000 0.564 65 Q N 0.587 120.401 119.800 0.023 0.000 2.274 65 Q HA 0.397 4.737 4.340 -0.000 0.000 0.280 65 Q C 1.214 177.133 176.000 -0.133 0.000 1.047 65 Q CA 1.373 57.100 55.803 -0.127 0.000 0.907 65 Q CB 0.576 29.287 28.738 -0.046 0.000 1.171 65 Q HN 0.525 nan 8.270 nan 0.000 0.381 66 G N 3.626 112.301 108.800 -0.208 0.000 2.420 66 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.221 66 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.221 66 G C 0.964 175.798 174.900 -0.110 0.000 1.117 66 G CA 0.480 45.497 45.100 -0.137 0.000 0.657 66 G HN 0.628 nan 8.290 nan 0.000 0.512 67 K N 1.420 121.775 120.400 -0.074 0.000 2.007 67 K HA 0.488 4.808 4.320 -0.000 0.000 0.206 67 K C 1.460 178.027 176.600 -0.054 0.000 1.047 67 K CA 1.323 57.590 56.287 -0.034 0.000 0.937 67 K CB -0.170 32.350 32.500 0.033 0.000 0.718 67 K HN 0.890 nan 8.250 nan 0.000 0.438 68 A N 1.139 123.929 122.820 -0.050 0.000 2.289 68 A HA 0.369 4.689 4.320 -0.000 0.000 0.298 68 A C -0.946 176.554 177.584 -0.141 0.000 1.208 68 A CA -0.392 51.602 52.037 -0.072 0.000 0.845 68 A CB 1.133 20.144 19.000 0.019 0.000 1.125 68 A HN 0.271 nan 8.150 nan 0.000 0.517 69 T N 3.754 118.264 114.554 -0.074 0.000 2.815 69 T HA 0.461 4.811 4.350 -0.000 0.000 0.289 69 T C -0.215 174.532 174.700 0.077 0.000 1.000 69 T CA 0.016 62.130 62.100 0.024 0.000 0.958 69 T CB 0.346 69.197 68.868 -0.028 0.000 0.944 69 T HN 0.479 nan 8.240 nan 0.000 0.442 70 I N 4.043 124.756 120.570 0.238 0.000 2.365 70 I HA 0.480 4.650 4.170 -0.000 0.000 0.291 70 I C 0.871 177.083 176.117 0.157 0.000 1.004 70 I CA -0.417 60.965 61.300 0.137 0.000 1.311 70 I CB 1.269 39.341 38.000 0.119 0.000 1.401 70 I HN 0.666 nan 8.210 nan 0.000 0.491 71 T N 2.337 117.002 114.554 0.184 0.000 2.838 71 T HA 0.923 5.273 4.350 -0.000 0.000 0.292 71 T C -0.771 174.086 174.700 0.263 0.000 1.113 71 T CA -0.962 61.248 62.100 0.185 0.000 1.008 71 T CB 2.259 71.207 68.868 0.133 0.000 1.259 71 T HN 0.774 nan 8.240 nan 0.000 0.520 72 A N 0.303 123.251 122.820 0.213 0.000 2.612 72 A HA 0.737 5.057 4.320 -0.000 0.000 0.293 72 A C -2.083 175.592 177.584 0.152 0.000 1.075 72 A CA -0.686 51.461 52.037 0.182 0.000 0.680 72 A CB 1.921 20.966 19.000 0.075 0.000 1.279 72 A HN 0.884 nan 8.150 nan 0.000 0.411 73 D N 0.759 121.240 120.400 0.136 0.000 2.479 73 D HA 0.390 5.030 4.640 -0.000 0.000 0.246 73 D C 1.087 177.405 176.300 0.030 0.000 1.336 73 D CA 0.454 54.515 54.000 0.101 0.000 0.967 73 D CB 1.508 42.418 40.800 0.184 0.000 1.275 73 D HN 0.551 nan 8.370 nan 0.000 0.577 74 T N -0.120 114.434 114.554 -0.000 0.000 2.995 74 T HA -0.077 4.273 4.350 -0.000 0.000 0.269 74 T C 1.651 176.334 174.700 -0.029 0.000 1.091 74 T CA 0.890 62.973 62.100 -0.028 0.000 1.128 74 T CB -0.046 68.802 68.868 -0.033 0.000 0.891 74 T HN 0.172 nan 8.240 nan 0.000 0.492 75 S N 2.232 117.925 115.700 -0.012 0.000 2.419 75 S HA -0.049 4.421 4.470 -0.000 0.000 0.233 75 S C 1.996 176.586 174.600 -0.016 0.000 1.016 75 S CA 1.235 59.427 58.200 -0.012 0.000 0.974 75 S CB -0.321 62.878 63.200 -0.002 0.000 0.786 75 S HN 0.850 nan 8.310 nan 0.000 0.492 76 S N 0.304 115.998 115.700 -0.009 0.000 2.749 76 S HA 0.283 4.753 4.470 -0.000 0.000 0.246 76 S C 0.178 174.739 174.600 -0.064 0.000 1.023 76 S CA -0.543 57.646 58.200 -0.018 0.000 1.012 76 S CB -0.211 63.008 63.200 0.030 0.000 0.942 76 S HN 0.236 nan 8.310 nan 0.000 0.531 77 N N 1.716 120.363 118.700 -0.089 0.000 2.708 77 N HA -0.123 4.617 4.740 -0.000 0.000 0.251 77 N C -1.020 174.380 175.510 -0.183 0.000 1.017 77 N CA 1.419 54.377 53.050 -0.154 0.000 0.742 77 N CB -1.401 36.958 38.487 -0.214 0.000 0.943 77 N HN 0.656 nan 8.380 nan 0.000 0.539 78 T N -0.551 113.906 114.554 -0.161 0.000 2.893 78 T HA 0.753 5.103 4.350 -0.000 0.000 0.293 78 T C -0.040 174.454 174.700 -0.342 0.000 1.027 78 T CA -0.304 61.622 62.100 -0.291 0.000 0.988 78 T CB 2.251 70.887 68.868 -0.386 0.000 1.043 78 T HN 0.299 nan 8.240 nan 0.000 0.461 79 A N 2.271 124.886 122.820 -0.342 0.000 2.320 79 A HA 0.897 5.217 4.320 -0.000 0.000 0.334 79 A C -1.634 175.819 177.584 -0.218 0.000 1.147 79 A CA -0.644 51.300 52.037 -0.154 0.000 0.820 79 A CB 0.752 19.753 19.000 0.001 0.000 1.218 79 A HN 0.801 nan 8.150 nan 0.000 0.482 80 Y N -0.452 120.034 120.300 0.309 0.000 2.545 80 Y HA 0.608 5.158 4.550 -0.000 0.000 0.348 80 Y C -0.555 175.277 175.900 -0.114 0.000 1.002 80 Y CA -0.837 57.357 58.100 0.156 0.000 1.039 80 Y CB 2.219 40.689 38.460 0.017 0.000 1.271 80 Y HN 0.602 nan 8.280 nan 0.000 0.467 81 L N 2.809 123.732 121.223 -0.500 0.000 2.349 81 L HA 0.528 4.868 4.340 -0.000 0.000 0.278 81 L C -1.043 175.532 176.870 -0.493 0.000 0.996 81 L CA -0.495 53.816 54.840 -0.882 0.000 0.825 81 L CB 1.759 42.675 42.059 -1.905 0.000 1.243 81 L HN 0.737 nan 8.230 nan 0.000 0.412 82 Q N 4.820 124.434 119.800 -0.311 0.000 2.333 82 Q HA 0.597 4.937 4.340 -0.000 0.000 0.265 82 Q C -1.771 174.097 176.000 -0.219 0.000 0.989 82 Q CA -0.583 55.083 55.803 -0.229 0.000 0.842 82 Q CB 1.371 30.020 28.738 -0.148 0.000 1.262 82 Q HN 0.779 nan 8.270 nan 0.000 0.451 83 L N 3.482 124.572 121.223 -0.222 0.000 2.294 83 L HA 0.435 4.775 4.340 -0.000 0.000 0.283 83 L C -0.102 176.705 176.870 -0.105 0.000 1.015 83 L CA -0.562 54.179 54.840 -0.165 0.000 0.831 83 L CB 1.592 43.524 42.059 -0.212 0.000 1.217 83 L HN 0.671 nan 8.230 nan 0.000 0.420 84 S N 1.151 116.806 115.700 -0.076 0.000 2.687 84 S HA 0.450 4.920 4.470 -0.000 0.000 0.283 84 S C 0.500 175.078 174.600 -0.036 0.000 1.170 84 S CA -0.295 57.871 58.200 -0.057 0.000 1.008 84 S CB 1.675 64.841 63.200 -0.057 0.000 1.026 84 S HN 0.694 nan 8.310 nan 0.000 0.541 85 S N 0.390 116.072 115.700 -0.029 0.000 3.697 85 S HA -0.141 4.329 4.470 -0.000 0.000 0.388 85 S C -0.065 174.531 174.600 -0.007 0.000 0.941 85 S CA -0.063 58.126 58.200 -0.019 0.000 1.247 85 S CB -2.081 61.106 63.200 -0.020 0.000 0.904 85 S HN 0.695 nan 8.310 nan 0.000 0.518 86 L N 2.623 123.843 121.223 -0.005 0.000 2.499 86 L HA 0.309 4.649 4.340 -0.000 0.000 0.273 86 L C 1.257 178.139 176.870 0.020 0.000 1.195 86 L CA 0.897 55.744 54.840 0.012 0.000 0.882 86 L CB 0.518 42.584 42.059 0.011 0.000 1.133 86 L HN 0.679 nan 8.230 nan 0.000 0.483 87 T N -2.120 112.456 114.554 0.036 0.000 2.858 87 T HA 0.260 4.610 4.350 -0.000 0.000 0.285 87 T C 1.015 175.745 174.700 0.050 0.000 1.052 87 T CA -0.128 61.992 62.100 0.033 0.000 1.009 87 T CB 1.488 70.371 68.868 0.026 0.000 1.241 87 T HN 0.537 nan 8.240 nan 0.000 0.542 88 S N -0.240 115.484 115.700 0.040 0.000 2.382 88 S HA -0.140 4.330 4.470 -0.000 0.000 0.228 88 S C 1.549 176.190 174.600 0.069 0.000 1.027 88 S CA 1.273 59.503 58.200 0.049 0.000 0.991 88 S CB -0.925 62.292 63.200 0.028 0.000 0.823 88 S HN 0.765 nan 8.310 nan 0.000 0.469 89 E N 0.992 121.232 120.200 0.065 0.000 2.265 89 E HA -0.131 4.219 4.350 -0.000 0.000 0.196 89 E C 0.968 177.648 176.600 0.133 0.000 0.996 89 E CA 1.126 57.576 56.400 0.082 0.000 0.832 89 E CB -0.183 29.554 29.700 0.061 0.000 0.756 89 E HN 0.626 nan 8.360 nan 0.000 0.491 90 D N 0.251 120.742 120.400 0.152 0.000 2.355 90 D HA -0.034 4.606 4.640 -0.000 0.000 0.218 90 D C 0.138 176.601 176.300 0.271 0.000 1.004 90 D CA 0.492 54.636 54.000 0.240 0.000 0.880 90 D CB 0.018 40.928 40.800 0.184 0.000 0.911 90 D HN -0.054 nan 8.370 nan 0.000 0.528 91 T N 1.655 116.317 114.554 0.181 0.000 2.751 91 T HA 0.417 4.767 4.350 -0.000 0.000 0.279 91 T C 0.208 174.981 174.700 0.123 0.000 0.941 91 T CA 0.036 62.236 62.100 0.166 0.000 1.192 91 T CB 0.312 69.261 68.868 0.134 0.000 0.883 91 T HN 0.119 nan 8.240 nan 0.000 0.534 92 A N 3.386 126.269 122.820 0.106 0.000 2.564 92 A HA 0.703 5.023 4.320 -0.000 0.000 0.291 92 A C -1.141 176.355 177.584 -0.147 0.000 1.102 92 A CA -0.775 51.201 52.037 -0.101 0.000 0.660 92 A CB 1.019 19.808 19.000 -0.351 0.000 1.283 92 A HN 0.493 nan 8.150 nan 0.000 0.430 93 V N 0.719 120.506 119.914 -0.212 0.000 2.427 93 V HA 0.486 4.606 4.120 -0.000 0.000 0.286 93 V C -1.273 174.598 176.094 -0.371 0.000 1.034 93 V CA -0.115 62.070 62.300 -0.192 0.000 0.893 93 V CB 0.740 32.492 31.823 -0.118 0.000 0.982 93 V HN 0.659 nan 8.190 nan 0.000 0.452 94 Y N 4.013 124.223 120.300 -0.149 0.000 2.335 94 Y HA 0.627 5.177 4.550 -0.000 0.000 0.338 94 Y C -0.452 175.435 175.900 -0.020 0.000 0.977 94 Y CA -0.566 57.548 58.100 0.023 0.000 1.114 94 Y CB 1.483 39.991 38.460 0.078 0.000 1.182 94 Y HN 0.537 nan 8.280 nan 0.000 0.463 95 Y N 1.800 122.364 120.300 0.441 0.000 2.409 95 Y HA 0.552 5.102 4.550 -0.000 0.000 0.339 95 Y C 0.141 176.051 175.900 0.016 0.000 1.033 95 Y CA -1.403 56.872 58.100 0.292 0.000 1.094 95 Y CB 1.327 40.030 38.460 0.406 0.000 1.210 95 Y HN 0.689 nan 8.280 nan 0.000 0.456 96 c N 1.312 119.770 118.600 -0.235 0.000 2.376 96 c HA 0.985 5.555 4.570 -0.000 0.000 0.335 96 c C -0.508 173.289 174.090 -0.488 0.000 1.229 96 c CA -0.949 54.903 56.329 -0.795 0.000 1.867 96 c CB 0.143 41.846 42.510 -1.346 0.000 2.319 96 c HN 0.605 nan 8.230 nan 0.000 0.515 97 V N 3.393 122.985 119.914 -0.537 0.000 2.925 97 V HA 0.829 4.949 4.120 -0.000 0.000 0.311 97 V C -0.335 175.603 176.094 -0.259 0.000 1.104 97 V CA -0.595 61.355 62.300 -0.582 0.000 0.954 97 V CB 2.020 33.190 31.823 -1.089 0.000 1.022 97 V HN 1.142 nan 8.190 nan 0.000 0.427 98 R N 2.922 123.311 120.500 -0.186 0.000 2.739 98 R HA 0.756 5.096 4.340 -0.000 0.000 0.271 98 R C -3.209 173.047 176.300 -0.074 0.000 1.010 98 R CA -1.828 54.242 56.100 -0.051 0.000 0.897 98 R CB 2.180 32.438 30.300 -0.071 0.000 1.236 98 R HN 0.435 nan 8.270 nan 0.000 0.466 99 P HA 0.062 nan 4.420 nan 0.000 0.276 99 P C -0.227 176.940 177.300 -0.221 0.000 1.252 99 P CA -0.676 62.353 63.100 -0.118 0.000 0.802 99 P CB 0.983 32.669 31.700 -0.024 0.000 1.035 100 L N 1.541 122.529 121.223 -0.393 0.000 2.056 100 L HA -0.018 4.322 4.340 -0.000 0.000 0.202 100 L C 1.738 178.332 176.870 -0.459 0.000 1.086 100 L CA 2.208 56.689 54.840 -0.599 0.000 0.758 100 L CB -1.298 40.233 42.059 -0.880 0.000 0.912 100 L HN 0.290 nan 8.230 nan 0.000 0.446 101 Y N -1.844 118.436 120.300 -0.033 0.000 2.697 101 Y HA 0.270 4.820 4.550 -0.000 0.000 0.268 101 Y C 0.551 176.501 175.900 0.084 0.000 1.092 101 Y CA -0.699 57.416 58.100 0.025 0.000 1.304 101 Y CB -0.764 37.707 38.460 0.018 0.000 1.446 101 Y HN 0.074 nan 8.280 nan 0.000 0.491 102 D N 0.683 121.228 120.400 0.241 0.000 2.451 102 D HA -0.127 4.513 4.640 -0.000 0.000 0.254 102 D C 0.779 177.233 176.300 0.257 0.000 1.204 102 D CA 0.407 54.546 54.000 0.232 0.000 0.896 102 D CB 0.313 41.223 40.800 0.183 0.000 1.136 102 D HN 0.100 nan 8.370 nan 0.000 0.499 103 Y N 3.364 123.678 120.300 0.024 0.000 2.132 103 Y HA -0.292 4.258 4.550 -0.000 0.000 0.280 103 Y C 1.353 177.199 175.900 -0.089 0.000 1.193 103 Y CA 1.566 59.583 58.100 -0.138 0.000 1.157 103 Y CB -0.623 37.586 38.460 -0.418 0.000 0.966 103 Y HN 0.601 nan 8.280 nan 0.000 0.511 104 Y N -1.355 119.130 120.300 0.308 0.000 2.457 104 Y HA 0.475 5.025 4.550 -0.000 0.000 0.263 104 Y C 1.243 177.174 175.900 0.052 0.000 1.164 104 Y CA -0.215 57.996 58.100 0.185 0.000 1.274 104 Y CB -0.385 38.139 38.460 0.106 0.000 1.097 104 Y HN -0.038 nan 8.280 nan 0.000 0.523 105 A N 0.616 123.529 122.820 0.154 0.000 2.259 105 A HA 0.622 4.941 4.320 -0.000 0.000 0.278 105 A C 0.186 177.733 177.584 -0.062 0.000 1.107 105 A CA -0.331 51.728 52.037 0.036 0.000 0.828 105 A CB 0.400 19.416 19.000 0.027 0.000 1.111 105 A HN 0.182 nan 8.150 nan 0.000 0.498 106 M N 1.437 120.991 119.600 -0.077 0.000 2.067 106 M HA 0.213 4.693 4.480 -0.000 0.000 0.214 106 M C -1.112 175.222 176.300 0.057 0.000 0.891 106 M CA -0.218 55.012 55.300 -0.116 0.000 0.697 106 M CB 0.597 33.131 32.600 -0.111 0.000 1.616 106 M HN 0.743 nan 8.290 nan 0.000 0.354 107 D N 0.242 120.612 120.400 -0.049 0.000 2.615 107 D HA 0.096 4.736 4.640 -0.000 0.000 0.259 107 D C -0.149 176.172 176.300 0.035 0.000 0.999 107 D CA 1.128 55.083 54.000 -0.075 0.000 0.938 107 D CB 0.556 41.140 40.800 -0.361 0.000 1.121 107 D HN 0.253 nan 8.370 nan 0.000 0.487 108 Y N -0.234 120.096 120.300 0.049 0.000 2.320 108 Y HA 0.340 4.890 4.550 -0.000 0.000 0.334 108 Y C -0.300 175.638 175.900 0.063 0.000 1.055 108 Y CA -0.981 57.163 58.100 0.073 0.000 1.143 108 Y CB 0.772 39.169 38.460 -0.106 0.000 1.193 108 Y HN -0.181 nan 8.280 nan 0.000 0.477 109 W N 0.770 122.141 121.300 0.118 0.000 2.864 109 W HA 0.678 5.338 4.660 -0.000 0.000 0.343 109 W C 0.297 176.870 176.519 0.090 0.000 1.109 109 W CA -1.409 55.978 57.345 0.069 0.000 1.192 109 W CB 1.431 30.901 29.460 0.017 0.000 1.426 109 W HN 0.695 nan 8.180 nan 0.000 0.529 110 G N 1.181 110.165 108.800 0.307 0.000 2.599 110 G HA2 0.232 4.192 3.960 -0.000 0.000 0.264 110 G HA3 0.232 4.192 3.960 -0.000 0.000 0.264 110 G C 0.657 175.765 174.900 0.346 0.000 1.200 110 G CA -0.399 44.841 45.100 0.234 0.000 0.896 110 G HN 0.533 nan 8.290 nan 0.000 0.536 111 Q N -0.021 119.913 119.800 0.223 0.000 2.488 111 Q HA 0.190 4.530 4.340 -0.000 0.000 0.211 111 Q C 0.840 176.956 176.000 0.193 0.000 0.967 111 Q CA 0.983 56.914 55.803 0.212 0.000 0.926 111 Q CB -0.461 28.349 28.738 0.120 0.000 0.992 111 Q HN 1.794 nan 8.270 nan 0.000 0.506 112 G N 0.157 109.011 108.800 0.090 0.000 2.721 112 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 -0.907 173.920 174.900 -0.122 0.000 1.236 112 G CA -0.222 44.678 45.100 -0.333 0.000 0.786 112 G HN 0.225 nan 8.290 nan 0.000 0.616 113 T N 1.053 115.553 114.554 -0.090 0.000 2.841 113 T HA 0.616 4.966 4.350 -0.000 0.000 0.285 113 T C 0.215 174.951 174.700 0.061 0.000 0.991 113 T CA 0.163 62.283 62.100 0.032 0.000 0.966 113 T CB 1.685 70.618 68.868 0.107 0.000 0.962 113 T HN 1.067 nan 8.240 nan 0.000 0.438 114 S N 2.677 118.405 115.700 0.048 0.000 2.465 114 S HA 0.521 4.991 4.470 -0.000 0.000 0.279 114 S C -0.258 174.407 174.600 0.109 0.000 1.201 114 S CA -0.524 57.717 58.200 0.069 0.000 1.053 114 S CB 0.116 63.337 63.200 0.035 0.000 0.953 114 S HN 0.491 nan 8.310 nan 0.000 0.488 115 V N 5.641 125.663 119.914 0.179 0.000 2.409 115 V HA 0.468 4.588 4.120 -0.000 0.000 0.291 115 V C -0.171 176.021 176.094 0.162 0.000 1.020 115 V CA -0.552 61.850 62.300 0.170 0.000 0.848 115 V CB 1.956 33.916 31.823 0.229 0.000 0.990 115 V HN 0.931 nan 8.190 nan 0.000 0.430 116 T N 4.503 119.136 114.554 0.133 0.000 2.815 116 T HA 0.468 4.818 4.350 -0.000 0.000 0.289 116 T C -0.374 174.422 174.700 0.160 0.000 1.000 116 T CA -0.399 61.796 62.100 0.159 0.000 0.958 116 T CB 1.430 70.402 68.868 0.174 0.000 0.944 116 T HN 0.294 nan 8.240 nan 0.000 0.442 117 V N 3.293 123.294 119.914 0.145 0.000 2.364 117 V HA 0.736 4.856 4.120 -0.000 0.000 0.272 117 V C 0.254 176.413 176.094 0.109 0.000 1.036 117 V CA -0.316 62.051 62.300 0.113 0.000 0.880 117 V CB 1.119 32.992 31.823 0.084 0.000 0.991 117 V HN 0.922 nan 8.190 nan 0.000 0.460 118 S N 2.905 118.665 115.700 0.100 0.000 2.537 118 S HA 0.414 4.884 4.470 -0.000 0.000 0.270 118 S C 0.495 175.068 174.600 -0.046 0.000 1.142 118 S CA -0.338 57.876 58.200 0.023 0.000 0.870 118 S CB 2.345 65.600 63.200 0.090 0.000 1.112 118 S HN 0.578 nan 8.310 nan 0.000 0.466 119 S N 1.638 117.258 115.700 -0.132 0.000 2.548 119 S HA 0.368 4.838 4.470 -0.000 0.000 0.215 119 S C 0.793 175.263 174.600 -0.216 0.000 0.976 119 S CA 0.260 58.383 58.200 -0.128 0.000 0.908 119 S CB -0.003 63.135 63.200 -0.103 0.000 0.781 119 S HN 0.928 nan 8.310 nan 0.000 0.519 120 A N 2.121 124.665 122.820 -0.459 0.000 2.445 120 A HA 0.336 4.656 4.320 -0.000 0.000 0.242 120 A C 0.347 177.702 177.584 -0.382 0.000 1.075 120 A CA -0.011 51.642 52.037 -0.641 0.000 0.777 120 A CB 0.280 18.452 19.000 -1.380 0.000 1.013 120 A HN 0.353 nan 8.150 nan 0.000 0.493 121 K N 0.530 120.838 120.400 -0.154 0.000 2.090 121 K HA 0.377 4.697 4.320 -0.000 0.000 0.250 121 K C -0.080 176.667 176.600 0.244 0.000 1.004 121 K CA -0.356 55.965 56.287 0.056 0.000 0.919 121 K CB 0.646 33.168 32.500 0.037 0.000 1.045 121 K HN 0.652 nan 8.250 nan 0.000 0.471 122 T N 2.030 116.757 114.554 0.288 0.000 2.888 122 T HA 0.092 4.442 4.350 -0.000 0.000 0.301 122 T C -0.409 174.440 174.700 0.248 0.000 1.001 122 T CA 0.265 62.565 62.100 0.333 0.000 1.147 122 T CB 0.213 69.219 68.868 0.230 0.000 0.931 122 T HN 0.439 nan 8.240 nan 0.000 0.541 123 T N 2.650 117.370 114.554 0.277 0.000 2.991 123 T HA 0.593 4.943 4.350 -0.000 0.000 0.303 123 T C -0.079 174.671 174.700 0.084 0.000 1.015 123 T CA -0.745 61.451 62.100 0.160 0.000 1.007 123 T CB 1.484 70.430 68.868 0.129 0.000 1.034 123 T HN 0.723 nan 8.240 nan 0.000 0.446 124 A N 4.904 127.753 122.820 0.049 0.000 2.425 124 A HA 0.653 4.973 4.320 -0.000 0.000 0.249 124 A C -2.164 175.367 177.584 -0.088 0.000 1.084 124 A CA -1.243 50.770 52.037 -0.040 0.000 0.781 124 A CB -0.288 18.727 19.000 0.025 0.000 1.019 124 A HN 0.539 nan 8.150 nan 0.000 0.490 125 P HA 0.183 nan 4.420 nan 0.000 0.275 125 P C -0.573 176.642 177.300 -0.141 0.000 1.227 125 P CA -0.130 62.900 63.100 -0.117 0.000 0.781 125 P CB 0.875 32.424 31.700 -0.253 0.000 0.906 126 S N 1.226 116.829 115.700 -0.163 0.000 2.465 126 S HA 0.304 4.774 4.470 -0.000 0.000 0.279 126 S C 0.207 174.464 174.600 -0.571 0.000 1.201 126 S CA -0.572 57.414 58.200 -0.356 0.000 1.053 126 S CB 0.335 63.325 63.200 -0.351 0.000 0.953 126 S HN 0.198 nan 8.310 nan 0.000 0.488 127 V N 4.680 124.267 119.914 -0.545 0.000 2.435 127 V HA 0.448 4.568 4.120 -0.000 0.000 0.290 127 V C -1.173 174.643 176.094 -0.463 0.000 1.030 127 V CA -0.681 61.364 62.300 -0.424 0.000 0.881 127 V CB 0.493 32.178 31.823 -0.229 0.000 0.983 127 V HN 0.754 nan 8.190 nan 0.000 0.445 128 Y N 5.445 125.751 120.300 0.010 0.000 2.376 128 Y HA 0.569 5.118 4.550 -0.000 0.000 0.340 128 Y C -2.329 173.594 175.900 0.040 0.000 0.965 128 Y CA -3.201 54.915 58.100 0.027 0.000 1.078 128 Y CB 2.112 40.592 38.460 0.034 0.000 1.193 128 Y HN 0.427 nan 8.280 nan 0.000 0.452 129 P HA 0.314 nan 4.420 nan 0.000 0.285 129 P C -1.045 176.352 177.300 0.162 0.000 1.259 129 P CA -0.232 62.971 63.100 0.173 0.000 0.794 129 P CB 1.424 33.221 31.700 0.162 0.000 0.940 130 L N 2.528 123.841 121.223 0.150 0.000 2.318 130 L HA 0.665 5.005 4.340 -0.000 0.000 0.277 130 L C 0.442 177.339 176.870 0.046 0.000 1.008 130 L CA -0.714 54.186 54.840 0.100 0.000 0.846 130 L CB 1.474 43.593 42.059 0.101 0.000 1.220 130 L HN 0.361 nan 8.230 nan 0.000 0.423 131 A N 4.707 127.557 122.820 0.049 0.000 2.311 131 A HA 0.967 5.287 4.320 -0.000 0.000 0.334 131 A C -2.464 175.132 177.584 0.020 0.000 1.139 131 A CA -1.510 50.538 52.037 0.018 0.000 0.830 131 A CB 0.814 19.914 19.000 0.167 0.000 1.234 131 A HN 0.427 nan 8.150 nan 0.000 0.483 132 P HA 0.393 nan 4.420 nan 0.000 0.275 132 P C -0.410 176.928 177.300 0.062 0.000 1.270 132 P CA -0.339 62.775 63.100 0.023 0.000 0.791 132 P CB 0.276 31.992 31.700 0.027 0.000 1.089 133 V N -1.265 118.677 119.914 0.048 0.000 3.211 133 V HA 0.293 4.413 4.120 -0.000 0.000 0.319 133 V C 0.767 176.892 176.094 0.053 0.000 1.096 133 V CA -0.584 61.744 62.300 0.046 0.000 1.029 133 V CB 0.992 32.832 31.823 0.029 0.000 1.137 133 V HN 0.663 nan 8.190 nan 0.000 0.453 138 T N -1.443 113.134 114.554 0.039 0.000 2.864 138 T HA 0.780 5.130 4.350 -0.000 0.000 0.289 138 T C 0.868 175.589 174.700 0.034 0.000 1.082 138 T CA 0.246 62.374 62.100 0.046 0.000 1.009 138 T CB 1.198 70.106 68.868 0.068 0.000 1.234 138 T HN 1.184 nan 8.240 nan 0.000 0.526 139 G N 0.670 109.489 108.800 0.032 0.000 3.086 139 G HA2 0.327 4.287 3.960 -0.000 0.000 0.159 139 G HA3 0.327 4.287 3.960 -0.000 0.000 0.159 139 G C 1.280 176.194 174.900 0.024 0.000 1.654 139 G CA 0.593 45.707 45.100 0.023 0.000 1.078 139 G HN 0.964 nan 8.290 nan 0.000 0.558 140 S N -1.972 113.739 115.700 0.019 0.000 2.499 140 S HA 0.312 4.782 4.470 -0.000 0.000 0.225 140 S C 0.959 175.570 174.600 0.018 0.000 1.050 140 S CA 0.471 58.682 58.200 0.017 0.000 0.928 140 S CB 0.205 63.411 63.200 0.011 0.000 0.803 140 S HN 0.314 nan 8.310 nan 0.000 0.506 141 S N 0.436 116.144 115.700 0.012 0.000 2.607 141 S HA 0.783 5.253 4.470 -0.000 0.000 0.303 141 S C -1.253 173.348 174.600 0.000 0.000 1.086 141 S CA -0.594 57.608 58.200 0.003 0.000 0.995 141 S CB 2.054 65.247 63.200 -0.011 0.000 1.084 141 S HN 0.394 nan 8.310 nan 0.000 0.507 142 V N 1.910 121.812 119.914 -0.019 0.000 2.709 142 V HA 0.670 4.790 4.120 -0.000 0.000 0.308 142 V C -0.929 175.084 176.094 -0.135 0.000 1.062 142 V CA -0.158 62.114 62.300 -0.047 0.000 0.901 142 V CB 2.173 34.000 31.823 0.007 0.000 1.003 142 V HN 0.909 nan 8.190 nan 0.000 0.425 143 T N 7.891 122.355 114.554 -0.150 0.000 2.794 143 T HA 0.659 5.009 4.350 -0.000 0.000 0.280 143 T C -0.452 174.083 174.700 -0.275 0.000 0.987 143 T CA -0.218 61.769 62.100 -0.189 0.000 0.993 143 T CB 1.026 69.839 68.868 -0.092 0.000 0.939 143 T HN 0.555 nan 8.240 nan 0.000 0.449 144 L N 1.666 122.667 121.223 -0.369 0.000 2.303 144 L HA 0.918 5.258 4.340 -0.000 0.000 0.266 144 L C 0.665 177.436 176.870 -0.165 0.000 1.011 144 L CA -1.021 53.597 54.840 -0.370 0.000 0.818 144 L CB 1.976 43.677 42.059 -0.596 0.000 1.326 144 L HN 0.759 nan 8.230 nan 0.000 0.435 145 G N -0.829 107.994 108.800 0.040 0.000 2.733 145 G HA2 0.580 4.540 3.960 -0.000 0.000 0.288 145 G HA3 0.580 4.540 3.960 -0.000 0.000 0.288 145 G C -2.107 173.035 174.900 0.403 0.000 1.373 145 G CA -0.389 44.858 45.100 0.244 0.000 0.895 145 G HN 0.621 nan 8.290 nan 0.000 0.479 146 c N 0.770 119.582 118.600 0.353 0.000 2.705 146 c HA 0.616 5.186 4.570 -0.000 0.000 0.369 146 c C -1.227 172.944 174.090 0.135 0.000 1.069 146 c CA -0.731 55.706 56.329 0.180 0.000 1.260 146 c CB 0.102 42.574 42.510 -0.063 0.000 1.764 146 c HN 0.789 nan 8.230 nan 0.000 0.469 147 L N 7.076 128.383 121.223 0.139 0.000 2.282 147 L HA 0.798 5.138 4.340 -0.000 0.000 0.288 147 L C -0.668 176.253 176.870 0.086 0.000 1.033 147 L CA 0.064 54.995 54.840 0.152 0.000 0.807 147 L CB 1.664 43.857 42.059 0.225 0.000 1.209 147 L HN 0.507 nan 8.230 nan 0.000 0.423 148 V N 5.770 125.729 119.914 0.075 0.000 2.326 148 V HA 0.502 4.622 4.120 -0.000 0.000 0.281 148 V C 0.025 176.209 176.094 0.151 0.000 1.015 148 V CA -0.754 61.559 62.300 0.021 0.000 0.823 148 V CB 0.974 32.772 31.823 -0.042 0.000 1.009 148 V HN 0.689 nan 8.190 nan 0.000 0.436 149 K N 2.349 122.814 120.400 0.108 0.000 2.267 149 K HA 0.663 4.983 4.320 -0.000 0.000 0.246 149 K C 0.825 177.523 176.600 0.163 0.000 0.954 149 K CA -0.229 56.158 56.287 0.166 0.000 0.824 149 K CB 1.954 34.562 32.500 0.181 0.000 1.167 149 K HN 0.938 nan 8.250 nan 0.000 0.431 150 G N 2.303 111.179 108.800 0.127 0.000 2.295 150 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.287 150 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.287 150 G C -0.607 174.357 174.900 0.107 0.000 1.055 150 G CA 0.913 46.056 45.100 0.072 0.000 0.922 150 G HN 0.603 nan 8.290 nan 0.000 0.503 151 Y N -1.993 118.327 120.300 0.034 0.000 2.487 151 Y HA 0.867 5.417 4.550 -0.000 0.000 0.337 151 Y C -0.536 175.509 175.900 0.241 0.000 1.076 151 Y CA -2.939 55.147 58.100 -0.023 0.000 1.115 151 Y CB 1.613 39.903 38.460 -0.282 0.000 1.235 151 Y HN 0.412 nan 8.280 nan 0.000 0.468 152 F N 4.482 124.532 119.950 0.167 0.000 2.615 152 F HA 0.692 5.219 4.527 -0.000 0.000 0.312 152 F C -3.075 172.963 175.800 0.397 0.000 1.119 152 F CA -2.225 55.938 58.000 0.272 0.000 0.979 152 F CB 2.462 41.545 39.000 0.139 0.000 1.266 152 F HN 0.452 nan 8.300 nan 0.000 0.444 153 P HA 0.324 nan 4.420 nan 0.000 0.304 153 P C -1.200 176.048 177.300 -0.087 0.000 1.310 153 P CA -0.418 62.218 63.100 -0.774 0.000 0.796 153 P CB 1.228 32.282 31.700 -1.078 0.000 1.297 154 E N 0.344 120.358 120.200 -0.310 0.000 2.418 154 E HA 0.166 4.516 4.350 -0.000 0.000 0.261 154 E C -1.692 174.839 176.600 -0.115 0.000 1.070 154 E CA -0.925 55.367 56.400 -0.181 0.000 0.931 154 E CB -0.403 29.056 29.700 -0.402 0.000 0.954 154 E HN 0.442 nan 8.360 nan 0.000 0.439 155 P HA 0.259 nan 4.420 nan 0.000 0.288 155 P C -1.141 176.159 177.300 -0.001 0.000 1.297 155 P CA -0.611 62.477 63.100 -0.020 0.000 0.864 155 P CB 1.102 32.768 31.700 -0.056 0.000 1.237 156 V N -3.450 116.428 119.914 -0.061 0.000 2.919 156 V HA 0.886 5.006 4.120 -0.000 0.000 0.316 156 V C -0.330 175.695 176.094 -0.114 0.000 1.077 156 V CA -0.743 61.466 62.300 -0.153 0.000 0.977 156 V CB 1.292 32.879 31.823 -0.394 0.000 1.039 156 V HN 0.749 nan 8.190 nan 0.000 0.441 157 T N 1.371 115.853 114.554 -0.119 0.000 2.934 157 T HA 0.619 4.969 4.350 -0.000 0.000 0.328 157 T C -0.788 173.837 174.700 -0.127 0.000 1.068 157 T CA -0.264 61.777 62.100 -0.100 0.000 1.018 157 T CB 0.735 69.555 68.868 -0.081 0.000 1.009 157 T HN 0.997 nan 8.240 nan 0.000 0.471 158 L N 4.332 125.472 121.223 -0.137 0.000 2.289 158 L HA 0.782 5.122 4.340 -0.000 0.000 0.285 158 L C 0.060 176.809 176.870 -0.201 0.000 1.049 158 L CA 0.000 54.717 54.840 -0.205 0.000 0.804 158 L CB 1.288 43.214 42.059 -0.221 0.000 1.195 158 L HN 0.997 nan 8.230 nan 0.000 0.428 159 T N -0.365 114.033 114.554 -0.260 0.000 2.883 159 T HA 0.529 4.879 4.350 -0.000 0.000 0.296 159 T C -1.270 173.250 174.700 -0.300 0.000 1.117 159 T CA -0.693 61.297 62.100 -0.182 0.000 1.006 159 T CB 1.018 69.846 68.868 -0.066 0.000 1.191 159 T HN 0.555 nan 8.240 nan 0.000 0.508 160 W N 1.070 122.359 121.300 -0.018 0.000 2.529 160 W HA 0.540 5.200 4.660 0.000 0.000 0.321 160 W C 0.206 176.723 176.519 -0.004 0.000 1.047 160 W CA -0.368 56.970 57.345 -0.012 0.000 1.216 160 W CB 0.936 30.384 29.460 -0.021 0.000 1.357 160 W HN 0.805 nan 8.180 nan 0.000 0.489 161 N N 1.941 120.785 118.700 0.241 0.000 2.716 161 N HA -0.247 4.493 4.740 -0.000 0.000 0.250 161 N C 0.146 175.707 175.510 0.085 0.000 1.033 161 N CA 1.741 54.879 53.050 0.146 0.000 0.727 161 N CB -1.637 36.940 38.487 0.149 0.000 0.950 161 N HN 0.539 nan 8.380 nan 0.000 0.541 162 S N -3.010 112.720 115.700 0.049 0.000 3.587 162 S HA -0.145 4.325 4.470 -0.000 0.000 0.337 162 S C 1.316 175.933 174.600 0.029 0.000 1.119 162 S CA 1.757 59.969 58.200 0.020 0.000 0.976 162 S CB -1.630 61.579 63.200 0.015 0.000 0.922 162 S HN 1.613 nan 8.310 nan 0.000 0.503 163 G N -0.704 108.127 108.800 0.052 0.000 2.176 163 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.253 163 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.253 163 G C 0.808 175.742 174.900 0.056 0.000 0.979 163 G CA 0.655 45.786 45.100 0.053 0.000 0.641 163 G HN 0.909 nan 8.290 nan 0.000 0.530 164 S N -0.915 114.823 115.700 0.064 0.000 2.423 164 S HA 0.120 4.590 4.470 -0.000 0.000 0.231 164 S C 0.908 175.540 174.600 0.054 0.000 1.014 164 S CA 1.214 59.446 58.200 0.053 0.000 0.965 164 S CB 0.116 63.349 63.200 0.055 0.000 0.785 164 S HN 0.633 nan 8.310 nan 0.000 0.495 165 L N 2.157 123.430 121.223 0.083 0.000 2.435 165 L HA 0.374 4.714 4.340 -0.000 0.000 0.253 165 L C 0.937 177.843 176.870 0.062 0.000 1.087 165 L CA -0.170 54.703 54.840 0.055 0.000 0.950 165 L CB 0.469 42.559 42.059 0.052 0.000 1.304 165 L HN 0.094 nan 8.230 nan 0.000 0.453 166 S N -0.120 115.596 115.700 0.028 0.000 2.456 166 S HA 0.131 4.601 4.470 -0.000 0.000 0.224 166 S C 1.038 175.618 174.600 -0.033 0.000 1.035 166 S CA 0.264 58.477 58.200 0.022 0.000 0.940 166 S CB -0.065 63.143 63.200 0.015 0.000 0.799 166 S HN 0.517 nan 8.310 nan 0.000 0.508 167 S N 0.590 116.257 115.700 -0.055 0.000 2.592 167 S HA 0.490 4.960 4.470 -0.000 0.000 0.271 167 S C 1.103 175.617 174.600 -0.145 0.000 1.326 167 S CA 0.345 58.492 58.200 -0.088 0.000 1.024 167 S CB 0.124 63.285 63.200 -0.065 0.000 0.921 167 S HN 1.452 nan 8.310 nan 0.000 0.527 168 G N 1.696 110.387 108.800 -0.182 0.000 2.249 168 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.273 168 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.273 168 G C -0.159 174.534 174.900 -0.344 0.000 1.036 168 G CA 0.344 45.296 45.100 -0.246 0.000 0.824 168 G HN 0.860 nan 8.290 nan 0.000 0.504 169 V N 0.772 120.465 119.914 -0.369 0.000 2.715 169 V HA 0.690 4.810 4.120 -0.000 0.000 0.310 169 V C -0.196 175.626 176.094 -0.453 0.000 1.054 169 V CA -1.057 61.054 62.300 -0.314 0.000 0.928 169 V CB 2.026 33.796 31.823 -0.088 0.000 1.007 169 V HN 0.382 nan 8.190 nan 0.000 0.437 170 H N 1.555 120.576 119.070 -0.082 0.000 3.036 170 H HA 0.355 4.911 4.556 -0.000 0.000 0.295 170 H C -0.615 174.518 175.328 -0.324 0.000 1.124 170 H CA -0.406 55.478 56.048 -0.274 0.000 1.507 170 H CB 1.680 31.233 29.762 -0.348 0.000 1.591 170 H HN 0.557 nan 8.280 nan 0.000 0.510 171 T N 4.638 119.112 114.554 -0.133 0.000 2.733 171 T HA 0.306 4.656 4.350 -0.000 0.000 0.294 171 T C 0.413 175.018 174.700 -0.157 0.000 0.956 171 T CA -0.366 61.711 62.100 -0.038 0.000 0.987 171 T CB 0.119 69.012 68.868 0.041 0.000 0.920 171 T HN 0.146 nan 8.240 nan 0.000 0.470 172 F N 4.622 124.641 119.950 0.115 0.000 2.375 172 F HA 0.392 4.919 4.527 -0.000 0.000 0.333 172 F C -1.451 174.399 175.800 0.084 0.000 1.104 172 F CA -2.446 55.608 58.000 0.090 0.000 1.149 172 F CB 0.363 39.412 39.000 0.081 0.000 1.190 172 F HN 0.338 nan 8.300 nan 0.000 0.533 173 P HA 0.140 nan 4.420 nan 0.000 0.268 173 P C -0.804 176.611 177.300 0.191 0.000 1.205 173 P CA -0.338 62.862 63.100 0.168 0.000 0.771 173 P CB 0.583 32.363 31.700 0.133 0.000 0.858 174 A N 2.834 125.757 122.820 0.172 0.000 2.483 174 A HA 0.361 4.681 4.320 -0.000 0.000 0.238 174 A C 0.031 177.745 177.584 0.217 0.000 1.070 174 A CA 0.036 52.200 52.037 0.212 0.000 0.770 174 A CB -0.072 19.039 19.000 0.185 0.000 1.008 174 A HN 0.400 nan 8.150 nan 0.000 0.497 175 V N 2.290 122.340 119.914 0.225 0.000 2.876 175 V HA 0.411 4.531 4.120 -0.000 0.000 0.312 175 V C -0.500 175.671 176.094 0.128 0.000 1.085 175 V CA -0.640 61.765 62.300 0.174 0.000 0.945 175 V CB 1.730 33.613 31.823 0.101 0.000 1.017 175 V HN 0.863 nan 8.190 nan 0.000 0.428 176 L N 4.486 125.729 121.223 0.033 0.000 2.312 176 L HA 0.678 5.018 4.340 -0.000 0.000 0.281 176 L C -0.381 176.413 176.870 -0.128 0.000 1.070 176 L CA 0.433 55.158 54.840 -0.192 0.000 0.805 176 L CB 1.243 43.157 42.059 -0.240 0.000 1.174 176 L HN 0.845 nan 8.230 nan 0.000 0.434 177 Q N 3.219 122.921 119.800 -0.163 0.000 2.280 177 Q HA 0.317 4.657 4.340 -0.000 0.000 0.259 177 Q C -0.418 175.507 176.000 -0.124 0.000 0.964 177 Q CA 0.030 55.769 55.803 -0.107 0.000 0.844 177 Q CB 1.057 29.760 28.738 -0.058 0.000 1.334 177 Q HN 0.883 nan 8.270 nan 0.000 0.423 178 S N 2.442 118.076 115.700 -0.110 0.000 3.550 178 S HA -0.233 4.237 4.470 -0.000 0.000 0.372 178 S C -0.137 174.368 174.600 -0.159 0.000 0.966 178 S CA 1.168 59.302 58.200 -0.111 0.000 1.229 178 S CB -1.969 61.184 63.200 -0.079 0.000 0.917 178 S HN 0.920 nan 8.310 nan 0.000 0.496 179 D N -1.567 118.708 120.400 -0.210 0.000 2.978 179 D HA -0.190 4.450 4.640 -0.000 0.000 0.205 179 D C 0.118 176.208 176.300 -0.349 0.000 1.093 179 D CA 1.845 55.672 54.000 -0.289 0.000 1.006 179 D CB -1.361 39.274 40.800 -0.274 0.000 1.116 179 D HN 0.810 nan 8.370 nan 0.000 0.419 180 L N -0.430 120.613 121.223 -0.301 0.000 2.341 180 L HA 0.510 4.850 4.340 -0.000 0.000 0.267 180 L C -0.092 176.542 176.870 -0.393 0.000 1.009 180 L CA -1.123 53.563 54.840 -0.256 0.000 0.819 180 L CB 1.266 43.257 42.059 -0.114 0.000 1.323 180 L HN -0.233 nan 8.230 nan 0.000 0.425 181 Y N -0.088 120.008 120.300 -0.340 0.000 2.320 181 Y HA 0.465 5.014 4.550 -0.000 0.000 0.324 181 Y C 0.403 176.063 175.900 -0.400 0.000 1.190 181 Y CA -0.274 57.528 58.100 -0.497 0.000 1.215 181 Y CB 1.868 39.780 38.460 -0.913 0.000 1.221 181 Y HN 0.390 nan 8.280 nan 0.000 0.486 182 T N 4.562 119.153 114.554 0.061 0.000 2.876 182 T HA 0.659 5.009 4.350 -0.000 0.000 0.289 182 T C -1.466 173.391 174.700 0.263 0.000 1.014 182 T CA -0.714 61.498 62.100 0.186 0.000 0.986 182 T CB 1.248 70.184 68.868 0.115 0.000 1.021 182 T HN 0.568 nan 8.240 nan 0.000 0.458 183 L N 2.181 123.586 121.223 0.304 0.000 2.434 183 L HA 0.860 5.200 4.340 -0.000 0.000 0.260 183 L C -0.892 176.101 176.870 0.204 0.000 0.983 183 L CA -0.399 54.599 54.840 0.262 0.000 0.820 183 L CB 2.043 44.277 42.059 0.292 0.000 1.361 183 L HN 0.819 nan 8.230 nan 0.000 0.410 184 S N 1.634 117.474 115.700 0.234 0.000 2.661 184 S HA 0.875 5.345 4.470 -0.000 0.000 0.285 184 S C -0.884 173.951 174.600 0.390 0.000 1.138 184 S CA -0.680 57.668 58.200 0.246 0.000 0.855 184 S CB 1.811 65.112 63.200 0.169 0.000 1.136 184 S HN 0.776 nan 8.310 nan 0.000 0.484 185 S N 0.488 116.421 115.700 0.388 0.000 2.543 185 S HA 0.687 5.157 4.470 -0.000 0.000 0.273 185 S C -1.060 173.860 174.600 0.533 0.000 1.152 185 S CA -0.361 58.117 58.200 0.464 0.000 0.910 185 S CB 1.272 64.686 63.200 0.356 0.000 1.105 185 S HN 1.503 nan 8.310 nan 0.000 0.465 186 S N 2.835 118.804 115.700 0.448 0.000 2.537 186 S HA 0.875 5.345 4.470 -0.000 0.000 0.301 186 S C -0.846 173.728 174.600 -0.044 0.000 1.092 186 S CA -0.662 57.680 58.200 0.236 0.000 1.048 186 S CB 1.637 64.989 63.200 0.253 0.000 1.053 186 S HN 1.046 nan 8.310 nan 0.000 0.501 187 V N 1.936 121.601 119.914 -0.415 0.000 2.789 187 V HA 0.749 4.869 4.120 -0.000 0.000 0.311 187 V C -0.967 174.855 176.094 -0.454 0.000 1.073 187 V CA -0.110 61.795 62.300 -0.658 0.000 0.921 187 V CB 2.343 33.311 31.823 -1.425 0.000 1.009 187 V HN 1.154 nan 8.190 nan 0.000 0.426 188 T N 5.681 120.038 114.554 -0.329 0.000 2.824 188 T HA 0.751 5.101 4.350 -0.000 0.000 0.282 188 T C -0.628 173.957 174.700 -0.192 0.000 0.993 188 T CA -0.260 61.707 62.100 -0.223 0.000 0.967 188 T CB 1.475 70.265 68.868 -0.130 0.000 0.960 188 T HN 1.117 nan 8.240 nan 0.000 0.441 189 V N 0.131 119.954 119.914 -0.151 0.000 3.182 189 V HA 0.889 5.009 4.120 -0.000 0.000 0.308 189 V C 0.139 176.212 176.094 -0.035 0.000 1.240 189 V CA -1.263 60.983 62.300 -0.088 0.000 1.063 189 V CB 1.342 33.120 31.823 -0.075 0.000 1.076 189 V HN 0.909 nan 8.190 nan 0.000 0.446 190 T N -1.193 113.359 114.554 -0.004 0.000 2.899 190 T HA 0.288 4.638 4.350 -0.000 0.000 0.295 190 T C 1.058 175.791 174.700 0.055 0.000 1.033 190 T CA 0.473 62.584 62.100 0.018 0.000 1.084 190 T CB 1.016 69.893 68.868 0.016 0.000 0.979 190 T HN 0.877 nan 8.240 nan 0.000 0.532 191 S N 1.329 117.064 115.700 0.058 0.000 2.419 191 S HA -0.120 4.350 4.470 -0.000 0.000 0.233 191 S C 2.327 176.977 174.600 0.083 0.000 1.016 191 S CA 1.185 59.439 58.200 0.090 0.000 0.974 191 S CB -0.577 62.664 63.200 0.068 0.000 0.786 191 S HN 0.959 nan 8.310 nan 0.000 0.492 192 S N 1.005 116.737 115.700 0.054 0.000 2.428 192 S HA -0.065 4.405 4.470 -0.000 0.000 0.230 192 S C 1.769 176.397 174.600 0.048 0.000 1.014 192 S CA 1.170 59.392 58.200 0.038 0.000 0.957 192 S CB -0.796 62.418 63.200 0.023 0.000 0.784 192 S HN 0.434 nan 8.310 nan 0.000 0.499 193 T N 0.049 114.648 114.554 0.075 0.000 2.737 193 T HA 0.022 4.372 4.350 -0.000 0.000 0.265 193 T C 0.052 174.847 174.700 0.158 0.000 1.038 193 T CA 0.983 63.141 62.100 0.096 0.000 1.144 193 T CB -0.186 68.737 68.868 0.092 0.000 0.866 193 T HN 0.676 nan 8.240 nan 0.000 0.434 194 W N 2.261 123.551 121.300 -0.017 0.000 2.819 194 W HA 0.428 5.088 4.660 -0.000 0.000 0.337 194 W C -2.286 174.229 176.519 -0.006 0.000 1.077 194 W CA -2.261 55.077 57.345 -0.012 0.000 1.226 194 W CB 1.653 31.099 29.460 -0.022 0.000 1.419 194 W HN -0.182 nan 8.180 nan 0.000 0.502 195 P HA -0.060 nan 4.420 nan 0.000 0.249 195 P C 1.260 178.219 177.300 -0.568 0.000 1.229 195 P CA 1.094 63.367 63.100 -1.379 0.000 0.788 195 P CB 0.176 31.004 31.700 -1.454 0.000 1.072 196 S N -0.269 115.266 115.700 -0.275 0.000 2.372 196 S HA -0.222 4.248 4.470 -0.000 0.000 0.227 196 S C 1.112 175.651 174.600 -0.102 0.000 1.044 196 S CA 1.017 59.130 58.200 -0.146 0.000 1.050 196 S CB -1.156 62.001 63.200 -0.072 0.000 0.901 196 S HN 0.317 nan 8.310 nan 0.000 0.447 197 Q N 0.669 120.439 119.800 -0.051 0.000 2.226 197 Q HA 0.583 4.923 4.340 -0.000 0.000 0.256 197 Q C -0.747 175.287 176.000 0.057 0.000 0.962 197 Q CA -0.481 55.329 55.803 0.013 0.000 0.887 197 Q CB 1.599 30.369 28.738 0.053 0.000 1.282 197 Q HN 0.288 nan 8.270 nan 0.000 0.449 198 S N 1.487 117.235 115.700 0.080 0.000 2.499 198 S HA 0.416 4.886 4.470 -0.000 0.000 0.275 198 S C -0.570 174.158 174.600 0.212 0.000 1.257 198 S CA -0.461 57.819 58.200 0.132 0.000 1.050 198 S CB 0.089 63.342 63.200 0.090 0.000 0.937 198 S HN 0.415 nan 8.310 nan 0.000 0.490 199 I N 4.678 125.441 120.570 0.322 0.000 2.410 199 I HA 0.281 4.451 4.170 -0.000 0.000 0.286 199 I C -0.261 176.056 176.117 0.333 0.000 1.009 199 I CA -0.393 61.093 61.300 0.310 0.000 1.111 199 I CB 2.110 40.263 38.000 0.255 0.000 1.262 199 I HN 0.491 nan 8.210 nan 0.000 0.443 200 T N 4.347 119.081 114.554 0.299 0.000 2.888 200 T HA 0.244 4.594 4.350 -0.000 0.000 0.284 200 T C -0.633 174.172 174.700 0.176 0.000 1.017 200 T CA -0.379 61.854 62.100 0.221 0.000 1.022 200 T CB 1.904 70.844 68.868 0.121 0.000 1.013 200 T HN 0.587 nan 8.240 nan 0.000 0.465 201 c N 3.359 121.942 118.600 -0.029 0.000 2.388 201 c HA 0.524 5.094 4.570 -0.000 0.000 0.362 201 c C -0.099 173.815 174.090 -0.293 0.000 1.266 201 c CA -0.642 55.421 56.329 -0.444 0.000 2.028 201 c CB -1.262 40.954 42.510 -0.491 0.000 2.440 201 c HN 0.945 nan 8.230 nan 0.000 0.547 202 N N 4.012 122.498 118.700 -0.357 0.000 2.569 202 N HA 0.465 5.205 4.740 -0.000 0.000 0.254 202 N C -1.293 174.078 175.510 -0.232 0.000 1.004 202 N CA -0.466 52.454 53.050 -0.218 0.000 0.904 202 N CB 1.650 40.050 38.487 -0.146 0.000 1.165 202 N HN 0.446 nan 8.380 nan 0.000 0.513 203 V N 1.364 121.158 119.914 -0.199 0.000 2.435 203 V HA 0.810 4.930 4.120 -0.000 0.000 0.290 203 V C -0.100 175.912 176.094 -0.137 0.000 1.030 203 V CA -0.660 61.526 62.300 -0.190 0.000 0.881 203 V CB 1.340 33.039 31.823 -0.207 0.000 0.983 203 V HN 0.684 nan 8.190 nan 0.000 0.445 204 A N 3.270 126.015 122.820 -0.125 0.000 2.356 204 A HA 0.666 4.986 4.320 -0.000 0.000 0.310 204 A C -0.746 176.804 177.584 -0.056 0.000 1.075 204 A CA -0.484 51.504 52.037 -0.082 0.000 0.746 204 A CB 0.936 19.889 19.000 -0.079 0.000 1.221 204 A HN 0.957 nan 8.150 nan 0.000 0.443 205 H N 4.698 123.683 119.070 -0.141 0.000 2.675 205 H HA 0.282 4.838 4.556 -0.000 0.000 0.258 205 H C -2.287 172.993 175.328 -0.079 0.000 1.271 205 H CA -1.752 54.214 56.048 -0.137 0.000 1.462 205 H CB 1.580 31.253 29.762 -0.149 0.000 1.467 205 H HN 0.362 nan 8.280 nan 0.000 0.501 206 P HA -0.174 nan 4.420 nan 0.000 0.217 206 P C 1.374 178.504 177.300 -0.285 0.000 1.151 206 P CA 1.826 64.784 63.100 -0.237 0.000 0.849 206 P CB 0.212 31.794 31.700 -0.196 0.000 0.787 207 A N -0.169 122.326 122.820 -0.541 0.000 1.933 207 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 207 A C 2.172 179.690 177.584 -0.110 0.000 1.175 207 A CA 2.200 54.034 52.037 -0.339 0.000 0.628 207 A CB -1.287 17.484 19.000 -0.383 0.000 0.814 207 A HN 0.366 nan 8.150 nan 0.000 0.444 208 S N -2.030 113.662 115.700 -0.014 0.000 2.540 208 S HA 0.252 4.722 4.470 -0.000 0.000 0.218 208 S C 0.530 175.168 174.600 0.065 0.000 0.977 208 S CA 0.708 58.994 58.200 0.142 0.000 0.918 208 S CB -0.320 63.071 63.200 0.317 0.000 0.806 208 S HN 0.776 nan 8.310 nan 0.000 0.496 209 S N 1.544 117.245 115.700 0.002 0.000 3.706 209 S HA -0.125 4.345 4.470 -0.000 0.000 0.363 209 S C 0.222 174.827 174.600 0.009 0.000 0.999 209 S CA 0.902 59.097 58.200 -0.009 0.000 1.143 209 S CB -2.556 60.641 63.200 -0.006 0.000 0.902 209 S HN 1.140 nan 8.310 nan 0.000 0.476 210 T N -1.223 113.345 114.554 0.024 0.000 2.807 210 T HA 0.704 5.054 4.350 -0.000 0.000 0.279 210 T C -0.838 173.857 174.700 -0.008 0.000 0.993 210 T CA -0.956 61.154 62.100 0.017 0.000 0.970 210 T CB 1.860 70.749 68.868 0.035 0.000 0.950 210 T HN 0.253 nan 8.240 nan 0.000 0.441 211 K N 2.380 122.766 120.400 -0.023 0.000 2.502 211 K HA 0.666 4.986 4.320 -0.000 0.000 0.254 211 K C -1.414 175.159 176.600 -0.044 0.000 0.947 211 K CA -0.857 55.406 56.287 -0.039 0.000 0.834 211 K CB 2.501 34.980 32.500 -0.035 0.000 1.112 211 K HN 0.467 nan 8.250 nan 0.000 0.427 212 V N 2.553 122.429 119.914 -0.063 0.000 2.656 212 V HA 0.321 4.441 4.120 -0.000 0.000 0.307 212 V C -0.969 175.080 176.094 -0.075 0.000 1.051 212 V CA -0.928 61.333 62.300 -0.065 0.000 0.893 212 V CB 2.100 33.874 31.823 -0.082 0.000 0.999 212 V HN 0.702 nan 8.190 nan 0.000 0.426 213 D N 3.827 124.196 120.400 -0.052 0.000 2.256 213 D HA 0.523 5.163 4.640 -0.000 0.000 0.246 213 D C -0.502 175.783 176.300 -0.026 0.000 1.042 213 D CA -0.522 53.451 54.000 -0.045 0.000 0.841 213 D CB 2.094 42.883 40.800 -0.019 0.000 1.223 213 D HN 0.258 nan 8.370 nan 0.000 0.470 214 K N 1.803 122.188 120.400 -0.024 0.000 2.604 214 K HA 0.197 4.517 4.320 -0.000 0.000 0.247 214 K C -0.294 176.350 176.600 0.073 0.000 0.956 214 K CA -0.590 55.709 56.287 0.020 0.000 0.896 214 K CB 2.524 35.028 32.500 0.007 0.000 1.131 214 K HN 0.282 nan 8.250 nan 0.000 0.440 215 K N 3.966 124.426 120.400 0.099 0.000 2.379 215 K HA 0.130 4.450 4.320 -0.000 0.000 0.284 215 K C 0.083 176.804 176.600 0.202 0.000 1.044 215 K CA -0.456 55.923 56.287 0.153 0.000 0.974 215 K CB 0.496 33.072 32.500 0.127 0.000 0.962 215 K HN 0.370 nan 8.250 nan 0.000 0.474 216 I N 5.281 126.022 120.570 0.286 0.000 2.421 216 I HA 0.062 4.232 4.170 -0.000 0.000 0.291 216 I C 0.482 176.877 176.117 0.462 0.000 1.089 216 I CA 0.316 61.816 61.300 0.333 0.000 1.354 216 I CB 0.307 38.472 38.000 0.275 0.000 1.413 216 I HN 0.591 nan 8.210 nan 0.000 0.513 217 E N 7.897 128.304 120.200 0.346 0.000 2.202 217 E HA 0.493 4.843 4.350 -0.000 0.000 0.272 217 E C -2.253 174.553 176.600 0.342 0.000 0.951 217 E CA -1.783 54.786 56.400 0.281 0.000 0.813 217 E CB 1.324 31.114 29.700 0.150 0.000 1.151 217 E HN 0.281 nan 8.360 nan 0.000 0.398 218 P HA 0.166 nan 4.420 nan 0.000 0.274 218 P C -0.457 176.930 177.300 0.145 0.000 1.231 218 P CA -0.210 63.032 63.100 0.238 0.000 0.790 218 P CB 0.593 32.294 31.700 0.002 0.000 0.951 219 R N 1.007 121.592 120.500 0.141 0.000 2.389 219 R HA 0.488 4.828 4.340 -0.000 0.000 0.295 219 R C 0.935 177.271 176.300 0.059 0.000 1.075 219 R CA -0.235 55.918 56.100 0.090 0.000 1.005 219 R CB 0.441 30.790 30.300 0.082 0.000 0.987 219 R HN 0.594 nan 8.270 nan 0.000 0.452 220 G N 2.819 111.644 108.800 0.043 0.000 2.537 220 G HA2 0.467 4.427 3.960 -0.000 0.000 0.297 220 G HA3 0.467 4.427 3.960 -0.000 0.000 0.297 220 G C -1.593 173.321 174.900 0.023 0.000 1.310 220 G CA -0.796 44.320 45.100 0.027 0.000 1.027 220 G HN 0.484 nan 8.290 nan 0.000 0.505 221 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