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 1a2q_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQSVPYGVSQ IKAPALHSQG YcGSNVKVAV IDSGIDSSHP DLKVAGGASM DATA SEQUENCE VPSETNPFQD NNSHGTHVAG TVAALNNSIG VLGVAPcASL YAVKVLGADG DATA SEQUENCE SGQYSWIING IEWAIANNMD VINMSLGGPS GSAALKAAVD KAVASGVVVV DATA SEQUENCE AAAGNEGTSG SSSTVGYPAK YPSVIAVGAV DSSNQRASFS SVGPELDVMA DATA SEQUENCE PGVSIQSTLP GNKYGAYSGT XMASPHVAGA AALILSKHPN WTNTQVRSSL DATA SEQUENCE ENTTTKLGDS FYYGKGLINV QAAAQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.542 177.584 -0.070 0.000 1.274 1 A CA 0.000 52.011 52.037 -0.043 0.000 0.836 1 A CB 0.000 18.980 19.000 -0.034 0.000 0.831 2 Q N 0.846 120.610 119.800 -0.060 0.000 2.243 2 Q HA 0.676 5.017 4.340 0.002 0.000 0.252 2 Q C -0.662 175.299 176.000 -0.065 0.000 0.909 2 Q CA -0.232 55.526 55.803 -0.076 0.000 0.922 2 Q CB 1.035 29.743 28.738 -0.049 0.000 1.215 2 Q HN 0.732 nan 8.270 nan 0.000 0.427 3 S N 1.972 117.620 115.700 -0.087 0.000 2.537 3 S HA 0.499 4.970 4.470 0.002 0.000 0.301 3 S C -1.002 173.578 174.600 -0.032 0.000 1.092 3 S CA -0.715 57.452 58.200 -0.054 0.000 1.048 3 S CB 1.742 64.902 63.200 -0.067 0.000 1.053 3 S HN 0.505 nan 8.310 nan 0.000 0.501 4 V N 4.240 124.156 119.914 0.003 0.000 2.347 4 V HA 0.318 4.439 4.120 0.002 0.000 0.280 4 V C -2.267 173.851 176.094 0.040 0.000 1.021 4 V CA -1.903 60.410 62.300 0.023 0.000 0.847 4 V CB 0.674 32.521 31.823 0.040 0.000 0.990 4 V HN 0.679 nan 8.190 nan 0.000 0.444 5 P HA 0.030 nan 4.420 nan 0.000 0.265 5 P C 0.612 177.947 177.300 0.059 0.000 1.193 5 P CA -0.081 63.045 63.100 0.043 0.000 0.765 5 P CB 0.250 31.945 31.700 -0.008 0.000 0.823 6 Y N 1.817 122.161 120.300 0.073 0.000 2.139 6 Y HA -0.242 4.309 4.550 0.002 0.000 0.282 6 Y C 2.173 178.119 175.900 0.078 0.000 1.179 6 Y CA 1.850 59.988 58.100 0.064 0.000 1.161 6 Y CB -1.746 36.746 38.460 0.054 0.000 0.970 6 Y HN 0.381 nan 8.280 nan 0.000 0.511 7 G N 0.820 109.299 108.800 -0.534 0.000 2.422 7 G HA2 -0.215 3.746 3.960 0.002 0.000 0.218 7 G HA3 -0.215 3.746 3.960 0.002 0.000 0.218 7 G C 1.624 176.523 174.900 -0.002 0.000 1.146 7 G CA 1.580 46.443 45.100 -0.395 0.000 0.769 7 G HN 0.431 nan 8.290 nan 0.000 0.547 8 V N 1.049 121.006 119.914 0.071 0.000 2.295 8 V HA -0.183 3.938 4.120 0.002 0.000 0.246 8 V C 3.097 179.219 176.094 0.047 0.000 1.049 8 V CA 2.262 64.615 62.300 0.089 0.000 1.024 8 V CB -0.581 31.278 31.823 0.061 0.000 0.648 8 V HN 0.365 nan 8.190 nan 0.000 0.447 9 S N -0.899 114.828 115.700 0.045 0.000 2.383 9 S HA -0.269 4.202 4.470 0.002 0.000 0.227 9 S C 1.991 176.618 174.600 0.045 0.000 1.026 9 S CA 1.636 59.859 58.200 0.039 0.000 0.981 9 S CB -0.326 62.913 63.200 0.065 0.000 0.818 9 S HN 0.672 nan 8.310 nan 0.000 0.472 10 Q N 0.933 120.772 119.800 0.065 0.000 2.135 10 Q HA -0.132 4.209 4.340 0.002 0.000 0.204 10 Q C 1.969 177.988 176.000 0.033 0.000 0.981 10 Q CA 1.581 57.424 55.803 0.067 0.000 0.856 10 Q CB -0.300 28.500 28.738 0.104 0.000 0.902 10 Q HN 0.803 nan 8.270 nan 0.000 0.425 11 I N -2.917 117.666 120.570 0.022 0.000 3.564 11 I HA 0.092 4.263 4.170 0.002 0.000 0.294 11 I C -0.174 175.953 176.117 0.016 0.000 1.289 11 I CA 0.292 61.607 61.300 0.024 0.000 1.325 11 I CB 0.078 38.104 38.000 0.043 0.000 1.039 11 I HN 0.053 nan 8.210 nan 0.000 0.474 12 K N 0.314 120.717 120.400 0.003 0.000 3.230 12 K HA -0.217 4.104 4.320 0.002 0.000 0.285 12 K C 1.225 177.787 176.600 -0.064 0.000 1.196 12 K CA 0.399 56.675 56.287 -0.019 0.000 0.838 12 K CB -1.962 30.536 32.500 -0.003 0.000 1.262 12 K HN 0.618 nan 8.250 nan 0.000 0.492 13 A N 0.550 123.311 122.820 -0.098 0.000 1.908 13 A HA -0.098 4.223 4.320 0.002 0.000 0.218 13 A C -0.575 176.684 177.584 -0.541 0.000 1.181 13 A CA 1.516 53.405 52.037 -0.247 0.000 0.627 13 A CB -0.732 18.165 19.000 -0.173 0.000 0.818 13 A HN 0.284 nan 8.150 nan 0.000 0.445 14 P HA -0.098 nan 4.420 nan 0.000 0.219 14 P C 1.639 178.846 177.300 -0.155 0.000 1.146 14 P CA 1.633 64.538 63.100 -0.325 0.000 0.808 14 P CB -0.059 31.584 31.700 -0.096 0.000 0.779 15 A N -0.467 122.291 122.820 -0.103 0.000 1.902 15 A HA -0.169 4.152 4.320 0.002 0.000 0.217 15 A C 2.134 179.725 177.584 0.010 0.000 1.181 15 A CA 1.434 53.456 52.037 -0.025 0.000 0.623 15 A CB -1.591 17.403 19.000 -0.011 0.000 0.818 15 A HN 0.129 nan 8.150 nan 0.000 0.443 16 L N -1.558 119.659 121.223 -0.010 0.000 2.093 16 L HA -0.171 4.170 4.340 0.002 0.000 0.208 16 L C 2.488 179.477 176.870 0.198 0.000 1.085 16 L CA 1.472 56.382 54.840 0.116 0.000 0.755 16 L CB -0.928 41.193 42.059 0.104 0.000 0.904 16 L HN 0.553 nan 8.230 nan 0.000 0.435 17 H N -0.984 118.128 119.070 0.070 0.000 2.352 17 H HA -0.142 4.415 4.556 0.002 0.000 0.299 17 H C 2.549 177.880 175.328 0.004 0.000 1.097 17 H CA 1.086 57.155 56.048 0.035 0.000 1.311 17 H CB 0.079 29.854 29.762 0.021 0.000 1.377 17 H HN 0.227 nan 8.280 nan 0.000 0.504 18 S N 0.566 116.341 115.700 0.125 0.000 2.400 18 S HA -0.176 4.295 4.470 0.002 0.000 0.232 18 S C 1.911 176.519 174.600 0.012 0.000 1.025 18 S CA 1.175 59.407 58.200 0.054 0.000 0.993 18 S CB -0.115 63.107 63.200 0.037 0.000 0.808 18 S HN 0.496 nan 8.310 nan 0.000 0.478 19 Q N -0.496 119.313 119.800 0.016 0.000 2.378 19 Q HA 0.183 4.524 4.340 0.002 0.000 0.205 19 Q C 1.405 177.239 176.000 -0.276 0.000 0.954 19 Q CA 0.546 56.309 55.803 -0.066 0.000 0.901 19 Q CB 0.173 28.954 28.738 0.073 0.000 0.981 19 Q HN 0.615 nan 8.270 nan 0.000 0.483 20 G N -0.088 108.589 108.800 -0.204 0.000 2.148 20 G HA2 -0.227 3.734 3.960 0.002 0.000 0.203 20 G HA3 -0.227 3.734 3.960 0.002 0.000 0.203 20 G C -0.687 174.015 174.900 -0.330 0.000 0.993 20 G CA -0.546 44.386 45.100 -0.279 0.000 0.661 20 G HN 0.225 nan 8.290 nan 0.000 0.518 21 Y N 0.219 120.528 120.300 0.014 0.000 2.342 21 Y HA 0.504 5.055 4.550 0.002 0.000 0.338 21 Y C 1.350 177.291 175.900 0.069 0.000 0.965 21 Y CA -0.785 57.320 58.100 0.009 0.000 1.159 21 Y CB 1.112 39.560 38.460 -0.020 0.000 1.157 21 Y HN 0.621 nan 8.280 nan 0.000 0.486 22 c N -0.888 117.802 118.600 0.150 0.000 3.486 22 c HA 0.662 5.233 4.570 0.002 0.000 0.264 22 c C 1.303 175.420 174.090 0.044 0.000 1.756 22 c CA -0.341 56.023 56.329 0.058 0.000 1.764 22 c CB -0.268 42.182 42.510 -0.100 0.000 3.238 22 c HN 1.175 nan 8.230 nan 0.000 0.524 23 G N 1.981 110.828 108.800 0.078 0.000 2.137 23 G HA2 -0.183 3.778 3.960 0.002 0.000 0.237 23 G HA3 -0.183 3.778 3.960 0.002 0.000 0.237 23 G C -0.058 174.869 174.900 0.045 0.000 1.002 23 G CA 0.249 45.385 45.100 0.059 0.000 0.702 23 G HN 0.851 nan 8.290 nan 0.000 0.515 24 S N 0.086 115.808 115.700 0.037 0.000 2.552 24 S HA 0.345 4.817 4.470 0.002 0.000 0.289 24 S C 1.143 175.765 174.600 0.035 0.000 1.304 24 S CA 0.650 58.866 58.200 0.026 0.000 1.063 24 S CB 0.317 63.524 63.200 0.012 0.000 0.848 24 S HN 0.914 nan 8.310 nan 0.000 0.499 25 N N -1.486 117.239 118.700 0.040 0.000 2.878 25 N HA -0.151 4.590 4.740 0.002 0.000 0.247 25 N C -0.859 174.686 175.510 0.059 0.000 1.021 25 N CA 0.522 53.600 53.050 0.048 0.000 0.873 25 N CB -1.319 37.190 38.487 0.035 0.000 1.128 25 N HN 0.339 nan 8.380 nan 0.000 0.571 26 V N 1.131 121.085 119.914 0.066 0.000 2.394 26 V HA 0.231 4.352 4.120 0.002 0.000 0.282 26 V C 0.419 176.577 176.094 0.106 0.000 1.031 26 V CA -0.412 61.929 62.300 0.070 0.000 0.881 26 V CB 1.669 33.528 31.823 0.059 0.000 0.982 26 V HN 0.047 nan 8.190 nan 0.000 0.451 27 K N 4.112 124.573 120.400 0.101 0.000 2.253 27 K HA 0.587 4.908 4.320 0.002 0.000 0.277 27 K C -1.035 175.633 176.600 0.113 0.000 1.053 27 K CA -0.416 55.960 56.287 0.147 0.000 0.892 27 K CB 1.662 34.165 32.500 0.005 0.000 1.102 27 K HN 0.446 nan 8.250 nan 0.000 0.469 28 V N 2.404 122.440 119.914 0.202 0.000 2.417 28 V HA 0.437 4.558 4.120 0.002 0.000 0.291 28 V C -0.220 176.017 176.094 0.239 0.000 1.024 28 V CA -0.982 61.419 62.300 0.168 0.000 0.861 28 V CB 1.467 33.369 31.823 0.132 0.000 0.985 28 V HN 0.850 nan 8.190 nan 0.000 0.436 29 A N 4.730 127.662 122.820 0.186 0.000 2.260 29 A HA 0.742 5.063 4.320 0.002 0.000 0.314 29 A C -0.485 177.194 177.584 0.157 0.000 1.257 29 A CA -0.464 51.707 52.037 0.224 0.000 0.871 29 A CB 1.060 20.197 19.000 0.228 0.000 1.166 29 A HN 0.676 nan 8.150 nan 0.000 0.522 30 V N 5.071 125.072 119.914 0.144 0.000 2.334 30 V HA 0.190 4.311 4.120 0.002 0.000 0.267 30 V C -0.019 176.120 176.094 0.076 0.000 1.040 30 V CA 0.036 62.395 62.300 0.099 0.000 0.866 30 V CB 0.449 32.325 31.823 0.088 0.000 1.019 30 V HN 0.719 nan 8.190 nan 0.000 0.468 31 I N 5.370 125.982 120.570 0.070 0.000 2.269 31 I HA 0.420 4.591 4.170 0.002 0.000 0.293 31 I C 0.200 176.343 176.117 0.043 0.000 1.106 31 I CA 0.489 61.819 61.300 0.049 0.000 1.248 31 I CB 0.324 38.359 38.000 0.058 0.000 1.444 31 I HN 0.658 nan 8.210 nan 0.000 0.497 32 D N 2.469 122.891 120.400 0.035 0.000 3.948 32 D HA 0.080 4.721 4.640 0.002 0.000 0.338 32 D C 0.581 176.906 176.300 0.043 0.000 1.541 32 D CA -0.063 53.966 54.000 0.049 0.000 0.973 32 D CB 1.008 41.851 40.800 0.072 0.000 1.449 32 D HN 0.269 nan 8.370 nan 0.000 0.624 33 S N 0.005 115.743 115.700 0.064 0.000 2.631 33 S HA 0.494 4.965 4.470 0.002 0.000 0.217 33 S C 0.986 175.596 174.600 0.018 0.000 0.958 33 S CA 0.964 59.197 58.200 0.053 0.000 0.920 33 S CB -0.087 63.168 63.200 0.092 0.000 0.776 33 S HN 0.965 nan 8.310 nan 0.000 0.517 34 G N 0.511 109.312 108.800 0.002 0.000 2.498 34 G HA2 0.039 4.000 3.960 0.002 0.000 0.651 34 G HA3 0.039 4.000 3.960 0.002 0.000 0.651 34 G C -1.205 173.712 174.900 0.028 0.000 1.284 34 G CA -0.610 44.476 45.100 -0.024 0.000 0.950 34 G HN 0.552 nan 8.290 nan 0.000 0.511 35 I N 0.083 120.688 120.570 0.059 0.000 2.571 35 I HA 0.278 4.449 4.170 0.002 0.000 0.289 35 I C -0.979 175.205 176.117 0.112 0.000 1.115 35 I CA -0.797 60.551 61.300 0.080 0.000 1.045 35 I CB 2.177 40.230 38.000 0.087 0.000 1.238 35 I HN 0.539 nan 8.210 nan 0.000 0.424 36 D N 3.946 124.390 120.400 0.072 0.000 2.346 36 D HA 0.012 4.653 4.640 0.002 0.000 0.267 36 D C 1.331 177.673 176.300 0.070 0.000 1.320 36 D CA 0.260 54.306 54.000 0.078 0.000 0.951 36 D CB 0.927 41.765 40.800 0.064 0.000 1.079 36 D HN 0.594 nan 8.370 nan 0.000 0.509 37 S N 1.588 117.328 115.700 0.068 0.000 2.507 37 S HA -0.162 4.309 4.470 0.002 0.000 0.235 37 S C 1.699 176.272 174.600 -0.045 0.000 0.988 37 S CA 0.818 58.993 58.200 -0.041 0.000 0.944 37 S CB -0.261 62.796 63.200 -0.238 0.000 0.762 37 S HN 0.361 nan 8.310 nan 0.000 0.526 38 S N 0.055 115.750 115.700 -0.009 0.000 2.562 38 S HA 0.051 4.522 4.470 0.002 0.000 0.221 38 S C 0.691 175.278 174.600 -0.022 0.000 0.975 38 S CA -0.429 57.755 58.200 -0.027 0.000 0.918 38 S CB -0.799 62.381 63.200 -0.033 0.000 0.772 38 S HN 0.670 nan 8.310 nan 0.000 0.531 39 H N 3.863 122.891 119.070 -0.069 0.000 2.929 39 H HA 0.183 4.740 4.556 0.002 0.000 0.317 39 H C -1.784 173.506 175.328 -0.063 0.000 1.031 39 H CA -1.267 54.730 56.048 -0.084 0.000 1.466 39 H CB 1.363 31.060 29.762 -0.110 0.000 1.482 39 H HN 0.127 nan 8.280 nan 0.000 0.561 40 P HA -0.102 nan 4.420 nan 0.000 0.222 40 P C 0.732 178.137 177.300 0.176 0.000 1.147 40 P CA 1.018 64.153 63.100 0.058 0.000 0.790 40 P CB 0.417 32.110 31.700 -0.011 0.000 0.780 41 D N -1.187 119.461 120.400 0.413 0.000 2.342 41 D HA 0.170 4.811 4.640 0.002 0.000 0.221 41 D C 0.129 176.465 176.300 0.059 0.000 1.101 41 D CA 0.164 54.296 54.000 0.220 0.000 0.837 41 D CB -0.146 40.834 40.800 0.301 0.000 0.938 41 D HN 0.107 nan 8.370 nan 0.000 0.508 42 L N 0.028 121.277 121.223 0.045 0.000 2.370 42 L HA 0.496 4.837 4.340 0.002 0.000 0.266 42 L C -0.365 176.488 176.870 -0.028 0.000 1.002 42 L CA -1.147 53.677 54.840 -0.026 0.000 0.818 42 L CB 2.158 44.178 42.059 -0.064 0.000 1.325 42 L HN -0.396 nan 8.230 nan 0.000 0.418 43 K N 1.746 122.115 120.400 -0.052 0.000 2.572 43 K HA 0.479 4.800 4.320 0.002 0.000 0.244 43 K C -1.463 175.074 176.600 -0.105 0.000 0.965 43 K CA -0.334 55.907 56.287 -0.076 0.000 0.943 43 K CB 1.380 33.840 32.500 -0.066 0.000 1.154 43 K HN 0.293 nan 8.250 nan 0.000 0.447 44 V N 4.403 124.228 119.914 -0.148 0.000 2.406 44 V HA 0.352 4.473 4.120 0.002 0.000 0.272 44 V C 1.060 176.990 176.094 -0.274 0.000 1.043 44 V CA -0.051 62.138 62.300 -0.185 0.000 0.915 44 V CB 1.023 32.742 31.823 -0.173 0.000 0.988 44 V HN 0.930 nan 8.190 nan 0.000 0.466 45 A N 3.781 126.394 122.820 -0.344 0.000 2.021 45 A HA 0.614 4.935 4.320 0.002 0.000 0.216 45 A C 1.125 178.462 177.584 -0.411 0.000 1.163 45 A CA 1.107 52.901 52.037 -0.405 0.000 0.676 45 A CB -0.044 18.627 19.000 -0.549 0.000 0.818 45 A HN 1.223 nan 8.150 nan 0.000 0.453 46 G N -3.716 104.830 108.800 -0.424 0.000 2.348 46 G HA2 0.601 4.562 3.960 0.002 0.000 0.296 46 G HA3 0.601 4.562 3.960 0.002 0.000 0.296 46 G C -0.231 174.860 174.900 0.318 0.000 1.258 46 G CA 0.113 45.235 45.100 0.036 0.000 0.868 46 G HN 1.727 nan 8.290 nan 0.000 0.488 47 G N -2.033 107.018 108.800 0.418 0.000 2.369 47 G HA2 0.687 4.648 3.960 0.002 0.000 0.295 47 G HA3 0.687 4.648 3.960 0.002 0.000 0.295 47 G C -0.826 173.840 174.900 -0.391 0.000 1.298 47 G CA 0.912 45.991 45.100 -0.036 0.000 0.940 47 G HN 2.498 nan 8.290 nan 0.000 0.536 48 A N -1.159 121.208 122.820 -0.754 0.000 2.604 48 A HA 0.953 5.274 4.320 0.002 0.000 0.295 48 A C -0.432 176.803 177.584 -0.582 0.000 1.067 48 A CA 0.547 52.149 52.037 -0.725 0.000 0.683 48 A CB 1.484 19.809 19.000 -1.126 0.000 1.281 48 A HN 2.204 nan 8.150 nan 0.000 0.407 49 S N 1.252 116.694 115.700 -0.431 0.000 2.449 49 S HA 0.552 5.023 4.470 0.002 0.000 0.310 49 S C 0.466 174.887 174.600 -0.298 0.000 1.096 49 S CA -0.626 57.366 58.200 -0.347 0.000 1.095 49 S CB 0.442 63.453 63.200 -0.315 0.000 1.007 49 S HN 0.537 nan 8.310 nan 0.000 0.474 50 M N 3.935 123.369 119.600 -0.276 0.000 2.371 50 M HA 0.236 4.717 4.480 0.002 0.000 0.246 50 M C -0.185 175.807 176.300 -0.514 0.000 1.103 50 M CA 0.262 55.409 55.300 -0.254 0.000 1.010 50 M CB -0.194 32.355 32.600 -0.086 0.000 1.457 50 M HN 0.343 nan 8.290 nan 0.000 0.486 51 V N 2.808 122.378 119.914 -0.574 0.000 2.406 51 V HA 0.146 4.267 4.120 0.002 0.000 0.272 51 V C -1.480 174.225 176.094 -0.648 0.000 1.043 51 V CA -0.922 60.812 62.300 -0.943 0.000 0.915 51 V CB 0.909 32.351 31.823 -0.635 0.000 0.988 51 V HN 0.102 nan 8.190 nan 0.000 0.466 52 P HA -0.106 nan 4.420 nan 0.000 0.217 52 P C 1.511 178.665 177.300 -0.244 0.000 1.150 52 P CA 1.344 64.229 63.100 -0.358 0.000 0.832 52 P CB 0.182 31.733 31.700 -0.248 0.000 0.787 53 S N -1.916 113.638 115.700 -0.244 0.000 2.593 53 S HA 0.085 4.556 4.470 0.002 0.000 0.217 53 S C 0.518 175.035 174.600 -0.138 0.000 0.966 53 S CA 0.004 58.120 58.200 -0.140 0.000 0.914 53 S CB -0.607 62.546 63.200 -0.079 0.000 0.776 53 S HN 0.146 nan 8.310 nan 0.000 0.523 54 E N 1.621 121.708 120.200 -0.189 0.000 2.731 54 E HA 0.161 4.512 4.350 0.002 0.000 0.248 54 E C 0.059 176.548 176.600 -0.186 0.000 1.084 54 E CA -0.105 56.202 56.400 -0.156 0.000 0.776 54 E CB 1.185 30.800 29.700 -0.140 0.000 1.404 54 E HN 0.473 nan 8.360 nan 0.000 0.395 55 T N -0.853 113.607 114.554 -0.158 0.000 3.118 55 T HA -0.041 4.310 4.350 0.002 0.000 0.260 55 T C 0.739 175.330 174.700 -0.181 0.000 1.139 55 T CA 0.143 62.145 62.100 -0.164 0.000 1.085 55 T CB 0.004 68.800 68.868 -0.119 0.000 0.934 55 T HN 0.062 nan 8.240 nan 0.000 0.518 56 N N 2.403 120.999 118.700 -0.172 0.000 2.437 56 N HA 0.304 5.045 4.740 0.002 0.000 0.259 56 N C -2.033 173.293 175.510 -0.307 0.000 0.983 56 N CA -2.565 50.361 53.050 -0.206 0.000 0.937 56 N CB 2.231 40.664 38.487 -0.089 0.000 1.122 56 N HN 0.005 nan 8.380 nan 0.000 0.499 57 P HA 0.045 nan 4.420 nan 0.000 0.236 57 P C 0.268 177.275 177.300 -0.489 0.000 1.177 57 P CA 0.645 63.389 63.100 -0.593 0.000 0.773 57 P CB 0.003 31.210 31.700 -0.821 0.000 0.878 58 F N -0.288 119.625 119.950 -0.062 0.000 2.732 58 F HA 0.293 4.822 4.527 0.002 0.000 0.303 58 F C 1.039 176.817 175.800 -0.037 0.000 1.110 58 F CA -0.260 57.711 58.000 -0.048 0.000 1.355 58 F CB -0.519 38.453 39.000 -0.047 0.000 1.081 58 F HN -0.112 nan 8.300 nan 0.000 0.565 59 Q N 0.826 120.654 119.800 0.047 0.000 2.341 59 Q HA 0.245 4.586 4.340 0.002 0.000 0.268 59 Q C -1.163 174.840 176.000 0.004 0.000 1.013 59 Q CA -0.510 55.310 55.803 0.027 0.000 0.798 59 Q CB 1.921 30.662 28.738 0.004 0.000 1.253 59 Q HN -0.047 nan 8.270 nan 0.000 0.457 60 D N 2.137 122.550 120.400 0.022 0.000 2.472 60 D HA 0.153 4.795 4.640 0.002 0.000 0.234 60 D C 0.126 176.438 176.300 0.021 0.000 1.088 60 D CA -0.326 53.687 54.000 0.022 0.000 0.882 60 D CB 0.666 41.487 40.800 0.035 0.000 1.037 60 D HN 0.358 nan 8.370 nan 0.000 0.520 61 N N 2.929 121.640 118.700 0.018 0.000 2.463 61 N HA -0.092 4.649 4.740 0.002 0.000 0.181 61 N C 1.084 176.613 175.510 0.032 0.000 1.078 61 N CA 0.155 53.217 53.050 0.019 0.000 0.902 61 N CB 0.225 38.720 38.487 0.014 0.000 0.970 61 N HN 0.530 nan 8.380 nan 0.000 0.451 62 N N 0.744 119.472 118.700 0.047 0.000 2.349 62 N HA -0.113 4.628 4.740 0.002 0.000 0.180 62 N C 0.708 176.236 175.510 0.030 0.000 1.024 62 N CA 1.706 54.801 53.050 0.075 0.000 0.869 62 N CB 0.398 38.961 38.487 0.127 0.000 1.022 62 N HN 0.160 nan 8.380 nan 0.000 0.433 63 S N -1.791 113.917 115.700 0.013 0.000 1.699 63 S HA -0.168 4.303 4.470 0.002 0.000 0.247 63 S C 0.955 175.544 174.600 -0.018 0.000 0.992 63 S CA 0.943 59.132 58.200 -0.020 0.000 1.257 63 S CB -2.040 61.149 63.200 -0.018 0.000 1.518 63 S HN 0.529 nan 8.310 nan 0.000 0.537 64 H N 1.890 121.069 119.070 0.182 0.000 2.326 64 H HA 0.269 4.826 4.556 0.002 0.000 0.301 64 H C 2.566 177.997 175.328 0.171 0.000 1.081 64 H CA 2.212 58.376 56.048 0.193 0.000 1.334 64 H CB -0.807 28.987 29.762 0.053 0.000 1.385 64 H HN 0.626 nan 8.280 nan 0.000 0.504 65 G N -0.502 108.415 108.800 0.194 0.000 2.442 65 G HA2 -0.280 3.681 3.960 0.002 0.000 0.219 65 G HA3 -0.280 3.681 3.960 0.002 0.000 0.219 65 G C 1.696 176.655 174.900 0.098 0.000 1.141 65 G CA 1.532 46.710 45.100 0.129 0.000 0.763 65 G HN 0.364 nan 8.290 nan 0.000 0.554 66 T N -0.385 114.216 114.554 0.078 0.000 2.777 66 T HA -0.092 4.259 4.350 0.002 0.000 0.266 66 T C 2.029 176.725 174.700 -0.007 0.000 1.040 66 T CA 1.164 63.272 62.100 0.014 0.000 1.141 66 T CB -0.348 68.515 68.868 -0.009 0.000 0.868 66 T HN 0.386 nan 8.240 nan 0.000 0.444 67 H N 0.815 119.867 119.070 -0.031 0.000 2.321 67 H HA -0.024 4.533 4.556 0.002 0.000 0.300 67 H C 2.261 177.595 175.328 0.010 0.000 1.087 67 H CA 1.370 57.396 56.048 -0.037 0.000 1.319 67 H CB -0.361 29.398 29.762 -0.004 0.000 1.379 67 H HN 0.150 nan 8.280 nan 0.000 0.501 68 V N 1.311 121.352 119.914 0.212 0.000 2.287 68 V HA -0.274 3.847 4.120 0.002 0.000 0.248 68 V C 3.044 179.150 176.094 0.020 0.000 1.053 68 V CA 1.682 64.060 62.300 0.130 0.000 1.027 68 V CB -1.217 30.696 31.823 0.150 0.000 0.646 68 V HN 0.566 nan 8.190 nan 0.000 0.447 69 A N 0.402 123.228 122.820 0.011 0.000 1.933 69 A HA -0.094 4.227 4.320 0.002 0.000 0.218 69 A C 2.391 179.930 177.584 -0.075 0.000 1.175 69 A CA 1.906 53.932 52.037 -0.018 0.000 0.628 69 A CB -1.114 17.883 19.000 -0.006 0.000 0.814 69 A HN 0.547 nan 8.150 nan 0.000 0.444 70 G N -1.344 107.375 108.800 -0.136 0.000 2.422 70 G HA2 -0.095 3.866 3.960 0.002 0.000 0.218 70 G HA3 -0.095 3.866 3.960 0.002 0.000 0.218 70 G C 1.531 176.331 174.900 -0.167 0.000 1.140 70 G CA 1.546 46.536 45.100 -0.183 0.000 0.775 70 G HN 0.427 nan 8.290 nan 0.000 0.545 71 T N 0.935 115.376 114.554 -0.188 0.000 2.777 71 T HA -0.098 4.253 4.350 0.002 0.000 0.266 71 T C 2.605 177.197 174.700 -0.180 0.000 1.040 71 T CA 1.248 63.207 62.100 -0.235 0.000 1.141 71 T CB -0.213 68.477 68.868 -0.296 0.000 0.868 71 T HN 0.078 nan 8.240 nan 0.000 0.444 72 V N 1.065 120.916 119.914 -0.105 0.000 2.237 72 V HA 0.008 4.130 4.120 0.002 0.000 0.245 72 V C 1.881 177.954 176.094 -0.034 0.000 1.046 72 V CA 1.707 63.978 62.300 -0.048 0.000 1.007 72 V CB -0.631 31.192 31.823 -0.001 0.000 0.638 72 V HN 0.555 nan 8.190 nan 0.000 0.445 73 A N -1.052 121.740 122.820 -0.045 0.000 2.709 73 A HA 0.726 5.047 4.320 0.002 0.000 0.241 73 A C 0.389 177.939 177.584 -0.055 0.000 0.879 73 A CA 0.264 52.278 52.037 -0.039 0.000 1.120 73 A CB -0.214 18.776 19.000 -0.015 0.000 1.226 73 A HN 0.520 nan 8.150 nan 0.000 0.468 74 A N 0.608 123.386 122.820 -0.069 0.000 2.520 74 A HA 0.501 4.822 4.320 0.002 0.000 0.245 74 A C 0.459 178.015 177.584 -0.045 0.000 1.072 74 A CA 0.132 52.132 52.037 -0.062 0.000 0.761 74 A CB -0.171 18.796 19.000 -0.056 0.000 1.004 74 A HN 0.669 nan 8.150 nan 0.000 0.499 75 L N 1.706 122.910 121.223 -0.030 0.000 2.483 75 L HA 0.026 4.367 4.340 0.002 0.000 0.275 75 L C 0.841 177.688 176.870 -0.039 0.000 1.220 75 L CA -0.242 54.577 54.840 -0.036 0.000 0.833 75 L CB 0.165 42.214 42.059 -0.017 0.000 1.102 75 L HN 0.820 nan 8.230 nan 0.000 0.490 76 N N 2.308 120.971 118.700 -0.061 0.000 2.437 76 N HA 0.207 4.948 4.740 0.002 0.000 0.243 76 N C -0.860 174.627 175.510 -0.039 0.000 1.041 76 N CA -0.248 52.766 53.050 -0.061 0.000 0.940 76 N CB 0.102 38.529 38.487 -0.100 0.000 1.133 76 N HN 0.715 nan 8.380 nan 0.000 0.506 77 N N -0.155 118.529 118.700 -0.026 0.000 3.635 77 N HA 0.187 4.928 4.740 0.002 0.000 0.347 77 N C -0.567 174.933 175.510 -0.017 0.000 1.596 77 N CA -0.386 52.653 53.050 -0.018 0.000 0.778 77 N CB -0.214 38.268 38.487 -0.008 0.000 2.436 77 N HN 0.112 nan 8.380 nan 0.000 0.569 78 S N -1.216 114.476 115.700 -0.013 0.000 2.575 78 S HA 0.439 4.910 4.470 0.002 0.000 0.237 78 S C 0.453 175.040 174.600 -0.022 0.000 0.975 78 S CA -0.604 57.585 58.200 -0.017 0.000 0.960 78 S CB -1.307 61.884 63.200 -0.014 0.000 0.822 78 S HN 0.611 nan 8.310 nan 0.000 0.472 79 I N -4.124 116.436 120.570 -0.018 0.000 3.042 79 I HA 0.877 5.048 4.170 0.002 0.000 0.310 79 I C 0.963 177.036 176.117 -0.073 0.000 1.117 79 I CA -0.573 60.712 61.300 -0.026 0.000 1.003 79 I CB 1.152 39.175 38.000 0.039 0.000 1.228 79 I HN 0.234 nan 8.210 nan 0.000 0.443 80 G N 2.387 111.049 108.800 -0.231 0.000 2.660 80 G HA2 -0.220 3.741 3.960 0.002 0.000 0.321 80 G HA3 -0.220 3.741 3.960 0.002 0.000 0.321 80 G C 0.222 174.872 174.900 -0.417 0.000 1.246 80 G CA 1.578 46.295 45.100 -0.639 0.000 1.000 80 G HN 1.761 nan 8.290 nan 0.000 0.550 81 V N -2.530 117.259 119.914 -0.209 0.000 3.240 81 V HA 0.931 5.052 4.120 0.002 0.000 0.306 81 V C -0.153 175.914 176.094 -0.045 0.000 1.227 81 V CA -0.214 62.023 62.300 -0.106 0.000 1.047 81 V CB 1.634 33.418 31.823 -0.064 0.000 1.203 81 V HN 1.715 nan 8.190 nan 0.000 0.471 82 L N 0.816 122.021 121.223 -0.030 0.000 2.410 82 L HA 0.929 5.270 4.340 0.002 0.000 0.270 82 L C 0.240 177.104 176.870 -0.010 0.000 0.983 82 L CA 0.367 55.200 54.840 -0.011 0.000 0.822 82 L CB 1.335 43.408 42.059 0.025 0.000 1.285 82 L HN 1.131 nan 8.230 nan 0.000 0.409 83 G N 2.693 111.479 108.800 -0.023 0.000 2.580 83 G HA2 0.432 4.393 3.960 0.002 0.000 0.278 83 G HA3 0.432 4.393 3.960 0.002 0.000 0.278 83 G C 0.646 175.578 174.900 0.054 0.000 1.212 83 G CA -0.201 44.882 45.100 -0.028 0.000 0.939 83 G HN 0.560 nan 8.290 nan 0.000 0.513 84 V N 0.576 120.512 119.914 0.036 0.000 2.427 84 V HA 0.086 4.207 4.120 0.002 0.000 0.248 84 V C 1.889 178.117 176.094 0.223 0.000 1.051 84 V CA 2.134 64.513 62.300 0.132 0.000 1.048 84 V CB -0.339 31.519 31.823 0.059 0.000 0.666 84 V HN 0.841 nan 8.190 nan 0.000 0.456 85 A N 0.024 122.900 122.820 0.094 0.000 3.159 85 A HA 0.553 4.874 4.320 0.002 0.000 0.330 85 A C -1.531 176.042 177.584 -0.018 0.000 1.032 85 A CA -0.950 51.124 52.037 0.063 0.000 0.841 85 A CB 0.374 19.414 19.000 0.066 0.000 1.093 85 A HN 0.293 nan 8.150 nan 0.000 0.478 86 P HA -0.086 nan 4.420 nan 0.000 0.223 86 P C 0.894 178.145 177.300 -0.082 0.000 1.144 86 P CA 1.115 64.147 63.100 -0.115 0.000 0.783 86 P CB -0.091 31.491 31.700 -0.195 0.000 0.771 87 c N -1.438 117.122 118.600 -0.066 0.000 2.906 87 c HA 0.560 5.131 4.570 0.002 0.000 0.274 87 c C 1.522 175.609 174.090 -0.005 0.000 1.257 87 c CA -0.683 55.624 56.329 -0.037 0.000 1.695 87 c CB -1.413 41.076 42.510 -0.035 0.000 1.958 87 c HN 0.210 nan 8.230 nan 0.000 0.619 88 A N 1.144 123.969 122.820 0.009 0.000 2.448 88 A HA 0.429 4.750 4.320 0.002 0.000 0.239 88 A C 0.378 177.991 177.584 0.048 0.000 1.080 88 A CA 0.476 52.538 52.037 0.042 0.000 0.779 88 A CB 0.172 19.205 19.000 0.054 0.000 1.026 88 A HN 0.452 nan 8.150 nan 0.000 0.499 89 S N 0.682 116.440 115.700 0.096 0.000 2.411 89 S HA 0.389 4.860 4.470 0.002 0.000 0.294 89 S C -0.441 174.266 174.600 0.177 0.000 1.115 89 S CA -0.295 57.971 58.200 0.109 0.000 1.071 89 S CB 0.293 63.615 63.200 0.203 0.000 0.967 89 S HN 0.559 nan 8.310 nan 0.000 0.488 90 L N 5.037 126.279 121.223 0.031 0.000 2.275 90 L HA 0.505 4.846 4.340 0.002 0.000 0.288 90 L C -1.533 175.308 176.870 -0.048 0.000 1.046 90 L CA -0.205 54.674 54.840 0.065 0.000 0.805 90 L CB 0.186 42.251 42.059 0.011 0.000 1.193 90 L HN 0.530 nan 8.230 nan 0.000 0.426 91 Y N 3.819 124.193 120.300 0.123 0.000 2.341 91 Y HA 0.666 5.217 4.550 0.001 0.000 0.338 91 Y C 0.301 176.258 175.900 0.094 0.000 0.965 91 Y CA -0.895 57.301 58.100 0.159 0.000 1.108 91 Y CB 1.780 40.395 38.460 0.258 0.000 1.180 91 Y HN 0.687 nan 8.280 nan 0.000 0.458 92 A N 3.444 126.367 122.820 0.172 0.000 2.310 92 A HA 0.613 4.934 4.320 0.002 0.000 0.300 92 A C -0.885 176.621 177.584 -0.130 0.000 1.269 92 A CA -0.496 51.568 52.037 0.046 0.000 0.909 92 A CB -0.138 18.895 19.000 0.056 0.000 1.144 92 A HN 0.542 nan 8.150 nan 0.000 0.540 93 V N 4.416 124.257 119.914 -0.122 0.000 2.275 93 V HA 0.223 4.344 4.120 0.002 0.000 0.272 93 V C 0.331 176.330 176.094 -0.158 0.000 1.028 93 V CA -0.544 61.606 62.300 -0.250 0.000 0.810 93 V CB 0.891 32.619 31.823 -0.159 0.000 1.043 93 V HN 0.889 nan 8.190 nan 0.000 0.453 94 K N 3.613 123.887 120.400 -0.210 0.000 2.276 94 K HA 0.420 4.741 4.320 0.002 0.000 0.285 94 K C 0.504 177.042 176.600 -0.105 0.000 1.062 94 K CA -0.139 56.065 56.287 -0.140 0.000 0.918 94 K CB 1.254 33.642 32.500 -0.187 0.000 1.055 94 K HN 0.589 nan 8.250 nan 0.000 0.477 95 V N 2.794 122.705 119.914 -0.006 0.000 3.382 95 V HA 0.332 4.453 4.120 0.002 0.000 0.296 95 V C -0.440 175.798 176.094 0.238 0.000 1.529 95 V CA -0.441 61.924 62.300 0.108 0.000 1.048 95 V CB -0.101 31.789 31.823 0.111 0.000 0.878 95 V HN 0.509 nan 8.190 nan 0.000 0.442 96 L N 1.329 122.645 121.223 0.154 0.000 2.354 96 L HA 0.915 5.256 4.340 0.002 0.000 0.269 96 L C 0.819 177.769 176.870 0.132 0.000 1.005 96 L CA -0.319 54.631 54.840 0.183 0.000 0.819 96 L CB 1.780 43.902 42.059 0.105 0.000 1.311 96 L HN 0.231 nan 8.230 nan 0.000 0.423 97 G N 0.134 109.040 108.800 0.177 0.000 2.543 97 G HA2 0.427 4.388 3.960 0.002 0.000 0.290 97 G HA3 0.427 4.388 3.960 0.002 0.000 0.290 97 G C 0.893 175.838 174.900 0.075 0.000 1.310 97 G CA 0.162 45.325 45.100 0.105 0.000 1.025 97 G HN 0.796 nan 8.290 nan 0.000 0.502 98 A N -0.203 122.648 122.820 0.051 0.000 1.978 98 A HA -0.099 4.222 4.320 0.002 0.000 0.220 98 A C 1.866 179.484 177.584 0.056 0.000 1.170 98 A CA 2.319 54.383 52.037 0.045 0.000 0.636 98 A CB -0.461 18.557 19.000 0.030 0.000 0.810 98 A HN 0.655 nan 8.150 nan 0.000 0.448 99 D N -2.046 118.388 120.400 0.058 0.000 2.349 99 D HA 0.256 4.897 4.640 0.002 0.000 0.224 99 D C 1.164 177.492 176.300 0.047 0.000 1.029 99 D CA 0.867 54.896 54.000 0.049 0.000 0.879 99 D CB -0.769 40.057 40.800 0.044 0.000 0.906 99 D HN 0.802 nan 8.370 nan 0.000 0.528 100 G N -0.031 108.807 108.800 0.063 0.000 2.148 100 G HA2 -0.265 3.696 3.960 0.002 0.000 0.254 100 G HA3 -0.265 3.696 3.960 0.002 0.000 0.254 100 G C 0.290 175.210 174.900 0.032 0.000 0.981 100 G CA 0.615 45.742 45.100 0.046 0.000 0.670 100 G HN 0.908 nan 8.290 nan 0.000 0.528 101 S N -0.970 114.765 115.700 0.060 0.000 2.638 101 S HA 0.945 5.416 4.470 0.002 0.000 0.298 101 S C 0.108 174.771 174.600 0.105 0.000 1.111 101 S CA 0.248 58.475 58.200 0.046 0.000 1.027 101 S CB 2.842 66.058 63.200 0.025 0.000 1.064 101 S HN 1.885 nan 8.310 nan 0.000 0.525 102 G N 0.578 109.383 108.800 0.009 0.000 2.720 102 G HA2 0.509 4.470 3.960 0.002 0.000 0.295 102 G HA3 0.509 4.470 3.960 0.002 0.000 0.295 102 G C -1.710 172.941 174.900 -0.415 0.000 1.437 102 G CA -0.785 44.272 45.100 -0.072 0.000 0.886 102 G HN 0.595 nan 8.290 nan 0.000 0.509 103 Q N 0.017 119.172 119.800 -1.075 0.000 2.299 103 Q HA 0.249 4.590 4.340 0.002 0.000 0.246 103 Q C 0.441 176.219 176.000 -0.371 0.000 0.935 103 Q CA -0.576 54.718 55.803 -0.849 0.000 0.887 103 Q CB 1.374 29.234 28.738 -1.463 0.000 1.223 103 Q HN 0.625 nan 8.270 nan 0.000 0.439 104 Y N 1.024 121.142 120.300 -0.303 0.000 2.207 104 Y HA -0.275 4.276 4.550 0.001 0.000 0.287 104 Y C 2.488 178.341 175.900 -0.079 0.000 1.156 104 Y CA 1.941 59.959 58.100 -0.137 0.000 1.182 104 Y CB -0.251 38.149 38.460 -0.100 0.000 0.979 104 Y HN 0.701 nan 8.280 nan 0.000 0.521 105 S N -1.080 114.638 115.700 0.031 0.000 2.383 105 S HA -0.210 4.261 4.470 0.002 0.000 0.229 105 S C 1.784 176.512 174.600 0.214 0.000 1.030 105 S CA 1.306 59.563 58.200 0.094 0.000 1.002 105 S CB -0.958 62.297 63.200 0.091 0.000 0.829 105 S HN 0.500 nan 8.310 nan 0.000 0.467 106 W N 1.735 123.057 121.300 0.035 0.000 2.381 106 W HA 0.245 4.905 4.660 0.000 0.000 0.301 106 W C 2.258 178.771 176.519 -0.010 0.000 1.205 106 W CA -0.595 56.753 57.345 0.007 0.000 1.285 106 W CB -1.442 28.015 29.460 -0.005 0.000 1.133 106 W HN 0.327 nan 8.180 nan 0.000 0.521 107 I N 0.341 121.009 120.570 0.163 0.000 2.179 107 I HA -0.313 3.858 4.170 0.002 0.000 0.242 107 I C 2.315 178.465 176.117 0.055 0.000 1.088 107 I CA 1.552 62.881 61.300 0.047 0.000 1.357 107 I CB -0.747 37.181 38.000 -0.120 0.000 1.051 107 I HN -0.188 nan 8.210 nan 0.000 0.409 108 I N 0.839 121.441 120.570 0.054 0.000 2.226 108 I HA -0.294 3.877 4.170 0.002 0.000 0.245 108 I C 2.220 178.395 176.117 0.097 0.000 1.100 108 I CA 1.256 62.596 61.300 0.066 0.000 1.374 108 I CB -0.594 37.447 38.000 0.069 0.000 1.057 108 I HN 0.284 nan 8.210 nan 0.000 0.413 109 N N 1.203 119.978 118.700 0.126 0.000 2.104 109 N HA -0.146 4.596 4.740 0.002 0.000 0.190 109 N C 1.925 177.531 175.510 0.160 0.000 1.024 109 N CA 1.705 54.838 53.050 0.138 0.000 0.853 109 N CB -0.806 37.769 38.487 0.146 0.000 1.008 109 N HN 0.454 nan 8.380 nan 0.000 0.424 110 G N 0.861 109.744 108.800 0.139 0.000 2.408 110 G HA2 -0.136 3.825 3.960 0.002 0.000 0.217 110 G HA3 -0.136 3.825 3.960 0.002 0.000 0.217 110 G C 1.675 176.700 174.900 0.208 0.000 1.150 110 G CA 0.330 45.519 45.100 0.147 0.000 0.776 110 G HN 0.273 nan 8.290 nan 0.000 0.542 111 I N 0.422 121.076 120.570 0.140 0.000 2.179 111 I HA -0.112 4.059 4.170 0.002 0.000 0.242 111 I C 2.723 178.913 176.117 0.120 0.000 1.088 111 I CA 0.928 62.300 61.300 0.119 0.000 1.357 111 I CB -0.136 37.908 38.000 0.074 0.000 1.051 111 I HN 0.085 nan 8.210 nan 0.000 0.409 112 E N 0.017 120.287 120.200 0.116 0.000 2.118 112 E HA -0.282 4.069 4.350 0.002 0.000 0.195 112 E C 1.798 178.453 176.600 0.093 0.000 0.992 112 E CA 1.453 57.903 56.400 0.085 0.000 0.804 112 E CB -0.347 29.402 29.700 0.081 0.000 0.741 112 E HN 0.621 nan 8.360 nan 0.000 0.458 113 W N 1.527 122.828 121.300 0.001 0.000 2.355 113 W HA -0.205 4.456 4.660 0.001 0.000 0.309 113 W C 2.448 178.953 176.519 -0.024 0.000 1.206 113 W CA 2.465 59.807 57.345 -0.006 0.000 1.284 113 W CB -0.319 29.142 29.460 0.001 0.000 1.145 113 W HN 0.057 nan 8.180 nan 0.000 0.502 114 A N 0.442 123.425 122.820 0.271 0.000 1.908 114 A HA -0.222 4.099 4.320 0.002 0.000 0.218 114 A C 1.945 179.434 177.584 -0.159 0.000 1.181 114 A CA 2.186 54.263 52.037 0.067 0.000 0.627 114 A CB -1.055 18.059 19.000 0.191 0.000 0.818 114 A HN 0.433 nan 8.150 nan 0.000 0.445 115 I N -0.308 120.202 120.570 -0.099 0.000 2.202 115 I HA -0.254 3.917 4.170 0.002 0.000 0.242 115 I C 2.947 178.952 176.117 -0.187 0.000 1.091 115 I CA 1.109 62.343 61.300 -0.110 0.000 1.368 115 I CB -0.386 37.580 38.000 -0.056 0.000 1.058 115 I HN 0.328 nan 8.210 nan 0.000 0.410 116 A N 0.558 123.237 122.820 -0.235 0.000 1.972 116 A HA -0.167 4.154 4.320 0.002 0.000 0.219 116 A C 1.860 179.214 177.584 -0.383 0.000 1.169 116 A CA 1.650 53.524 52.037 -0.272 0.000 0.635 116 A CB -0.575 18.271 19.000 -0.257 0.000 0.810 116 A HN 0.477 nan 8.150 nan 0.000 0.446 117 N N 0.004 118.345 118.700 -0.598 0.000 2.268 117 N HA 0.015 4.756 4.740 0.002 0.000 0.204 117 N C -0.684 174.556 175.510 -0.450 0.000 1.124 117 N CA 0.334 52.986 53.050 -0.663 0.000 0.838 117 N CB -0.235 37.459 38.487 -1.323 0.000 0.994 117 N HN 0.600 nan 8.380 nan 0.000 0.489 118 N N 0.639 119.152 118.700 -0.311 0.000 2.738 118 N HA -0.139 4.602 4.740 0.002 0.000 0.249 118 N C -0.593 174.796 175.510 -0.202 0.000 1.047 118 N CA 0.157 53.086 53.050 -0.202 0.000 0.707 118 N CB -0.578 37.820 38.487 -0.148 0.000 0.937 118 N HN 0.164 nan 8.380 nan 0.000 0.545 119 M N 0.397 119.868 119.600 -0.216 0.000 2.238 119 M HA 0.059 4.540 4.480 0.002 0.000 0.347 119 M C 1.321 177.582 176.300 -0.065 0.000 1.173 119 M CA 0.547 55.751 55.300 -0.159 0.000 1.147 119 M CB 0.405 32.947 32.600 -0.097 0.000 1.547 119 M HN 0.105 nan 8.290 nan 0.000 0.455 120 D N 1.219 121.603 120.400 -0.027 0.000 2.216 120 D HA 0.085 4.726 4.640 0.002 0.000 0.208 120 D C 0.121 176.438 176.300 0.029 0.000 0.960 120 D CA 1.079 55.084 54.000 0.009 0.000 0.861 120 D CB 0.627 41.444 40.800 0.027 0.000 0.985 120 D HN 0.304 nan 8.370 nan 0.000 0.493 121 V N 1.537 121.475 119.914 0.041 0.000 2.709 121 V HA 0.392 4.513 4.120 0.002 0.000 0.308 121 V C -0.231 175.902 176.094 0.065 0.000 1.062 121 V CA -0.738 61.596 62.300 0.057 0.000 0.901 121 V CB 2.737 34.601 31.823 0.068 0.000 1.003 121 V HN -0.107 nan 8.190 nan 0.000 0.425 122 I N 3.413 124.023 120.570 0.066 0.000 2.441 122 I HA 0.443 4.614 4.170 0.002 0.000 0.295 122 I C -0.348 175.815 176.117 0.076 0.000 0.994 122 I CA -0.387 60.960 61.300 0.077 0.000 1.144 122 I CB 1.914 39.958 38.000 0.073 0.000 1.314 122 I HN 0.682 nan 8.210 nan 0.000 0.445 123 N N 6.891 125.639 118.700 0.080 0.000 2.417 123 N HA 0.517 5.258 4.740 0.002 0.000 0.274 123 N C -1.271 174.279 175.510 0.067 0.000 0.987 123 N CA -0.441 52.653 53.050 0.073 0.000 0.912 123 N CB 1.051 39.584 38.487 0.075 0.000 1.177 123 N HN 0.482 nan 8.380 nan 0.000 0.490 124 M N 2.456 122.090 119.600 0.058 0.000 2.006 124 M HA 0.226 4.707 4.480 0.002 0.000 0.314 124 M C -0.456 175.867 176.300 0.037 0.000 0.926 124 M CA -0.416 54.911 55.300 0.044 0.000 0.906 124 M CB 1.363 33.985 32.600 0.036 0.000 1.422 124 M HN 0.419 nan 8.290 nan 0.000 0.397 125 S N 4.362 120.086 115.700 0.041 0.000 3.513 125 S HA 0.414 4.885 4.470 0.002 0.000 0.209 125 S C -0.500 174.103 174.600 0.004 0.000 1.446 125 S CA -0.519 57.702 58.200 0.035 0.000 1.150 125 S CB -0.847 62.390 63.200 0.061 0.000 1.266 125 S HN 0.546 nan 8.310 nan 0.000 0.502 126 L N -2.220 118.999 121.223 -0.007 0.000 2.469 126 L HA 1.092 5.433 4.340 0.002 0.000 0.256 126 L C -0.406 176.448 176.870 -0.027 0.000 1.006 126 L CA -0.845 53.979 54.840 -0.028 0.000 0.832 126 L CB 1.146 43.185 42.059 -0.032 0.000 1.421 126 L HN 0.090 nan 8.230 nan 0.000 0.410 127 G N -1.324 107.460 108.800 -0.027 0.000 2.667 127 G HA2 0.700 4.661 3.960 0.002 0.000 0.294 127 G HA3 0.700 4.661 3.960 0.002 0.000 0.294 127 G C -1.435 173.487 174.900 0.036 0.000 1.467 127 G CA -0.118 44.980 45.100 -0.004 0.000 0.852 127 G HN 1.043 nan 8.290 nan 0.000 0.521 128 G N 0.026 108.891 108.800 0.108 0.000 2.660 128 G HA2 0.777 4.738 3.960 0.002 0.000 0.294 128 G HA3 0.777 4.738 3.960 0.002 0.000 0.294 128 G C -1.715 173.313 174.900 0.213 0.000 1.369 128 G CA -1.157 44.053 45.100 0.184 0.000 0.912 128 G HN 0.404 nan 8.290 nan 0.000 0.479 129 P HA 0.037 nan 4.420 nan 0.000 0.231 129 P C 0.598 178.053 177.300 0.259 0.000 1.168 129 P CA 0.556 63.751 63.100 0.158 0.000 0.779 129 P CB 0.442 32.184 31.700 0.069 0.000 0.844 130 S N -1.521 114.276 115.700 0.161 0.000 2.568 130 S HA 0.757 5.228 4.470 0.002 0.000 0.293 130 S C 0.161 174.536 174.600 -0.376 0.000 1.089 130 S CA -0.564 57.572 58.200 -0.108 0.000 0.945 130 S CB 2.140 65.248 63.200 -0.153 0.000 1.077 130 S HN 0.135 nan 8.310 nan 0.000 0.485 131 G N 0.349 108.608 108.800 -0.902 0.000 2.971 131 G HA2 0.809 4.770 3.960 0.002 0.000 0.235 131 G HA3 0.809 4.770 3.960 0.002 0.000 0.235 131 G C -0.574 174.216 174.900 -0.184 0.000 1.351 131 G CA -0.420 44.324 45.100 -0.592 0.000 1.039 131 G HN 1.762 nan 8.290 nan 0.000 0.563 132 S N -3.123 112.592 115.700 0.026 0.000 2.587 132 S HA 0.581 5.052 4.470 0.002 0.000 0.269 132 S C 0.796 175.413 174.600 0.028 0.000 1.154 132 S CA 0.483 58.687 58.200 0.007 0.000 0.824 132 S CB 1.185 64.394 63.200 0.015 0.000 1.118 132 S HN 1.640 nan 8.310 nan 0.000 0.462 133 A N 1.258 124.074 122.820 -0.007 0.000 1.933 133 A HA 0.305 4.626 4.320 0.002 0.000 0.218 133 A C 2.258 179.820 177.584 -0.036 0.000 1.175 133 A CA 1.980 53.999 52.037 -0.031 0.000 0.628 133 A CB -1.503 17.481 19.000 -0.026 0.000 0.814 133 A HN 1.631 nan 8.150 nan 0.000 0.444 134 A N -0.640 122.180 122.820 0.000 0.000 1.930 134 A HA 0.045 4.366 4.320 0.002 0.000 0.217 134 A C 2.102 179.698 177.584 0.019 0.000 1.175 134 A CA 1.581 53.625 52.037 0.013 0.000 0.627 134 A CB -0.514 18.507 19.000 0.035 0.000 0.815 134 A HN 0.638 nan 8.150 nan 0.000 0.443 135 L N -0.112 121.150 121.223 0.064 0.000 2.056 135 L HA -0.067 4.274 4.340 0.002 0.000 0.207 135 L C 2.254 179.101 176.870 -0.039 0.000 1.078 135 L CA 2.545 57.440 54.840 0.091 0.000 0.749 135 L CB -0.502 41.703 42.059 0.243 0.000 0.901 135 L HN 0.420 nan 8.230 nan 0.000 0.433 136 K N -0.697 119.549 120.400 -0.257 0.000 2.057 136 K HA -0.150 4.171 4.320 0.002 0.000 0.207 136 K C 2.026 178.440 176.600 -0.311 0.000 1.049 136 K CA 1.304 57.182 56.287 -0.682 0.000 0.931 136 K CB -0.264 31.791 32.500 -0.741 0.000 0.714 136 K HN 0.443 nan 8.250 nan 0.000 0.440 137 A N 0.986 123.704 122.820 -0.170 0.000 1.908 137 A HA -0.146 4.175 4.320 0.002 0.000 0.218 137 A C 2.308 179.853 177.584 -0.066 0.000 1.181 137 A CA 1.990 53.968 52.037 -0.098 0.000 0.627 137 A CB -0.844 18.122 19.000 -0.057 0.000 0.818 137 A HN 0.491 nan 8.150 nan 0.000 0.445 138 A N -0.068 122.725 122.820 -0.044 0.000 1.873 138 A HA -0.001 4.320 4.320 0.002 0.000 0.215 138 A C 2.381 179.959 177.584 -0.011 0.000 1.186 138 A CA 2.352 54.382 52.037 -0.011 0.000 0.616 138 A CB -1.341 17.668 19.000 0.016 0.000 0.823 138 A HN 1.189 nan 8.150 nan 0.000 0.442 139 V N -1.449 118.454 119.914 -0.018 0.000 2.343 139 V HA -0.221 3.900 4.120 0.002 0.000 0.247 139 V C 1.766 177.852 176.094 -0.014 0.000 1.051 139 V CA 2.555 64.859 62.300 0.007 0.000 1.036 139 V CB -1.043 30.818 31.823 0.063 0.000 0.654 139 V HN 0.397 nan 8.190 nan 0.000 0.451 140 D N 0.639 121.004 120.400 -0.059 0.000 2.117 140 D HA -0.153 4.488 4.640 0.002 0.000 0.197 140 D C 2.122 178.404 176.300 -0.029 0.000 0.987 140 D CA 2.051 56.021 54.000 -0.050 0.000 0.829 140 D CB -0.276 40.477 40.800 -0.078 0.000 0.961 140 D HN 0.629 nan 8.370 nan 0.000 0.460 141 K N 0.637 121.020 120.400 -0.029 0.000 2.057 141 K HA -0.076 4.245 4.320 0.002 0.000 0.206 141 K C 2.006 178.598 176.600 -0.014 0.000 1.050 141 K CA 1.196 57.471 56.287 -0.021 0.000 0.935 141 K CB -0.021 32.467 32.500 -0.020 0.000 0.715 141 K HN 0.019 nan 8.250 nan 0.000 0.439 142 A N 0.729 123.545 122.820 -0.007 0.000 1.883 142 A HA -0.127 4.194 4.320 0.002 0.000 0.217 142 A C 2.239 179.824 177.584 0.001 0.000 1.186 142 A CA 1.816 53.852 52.037 -0.001 0.000 0.624 142 A CB -0.748 18.260 19.000 0.013 0.000 0.822 142 A HN 0.178 nan 8.150 nan 0.000 0.444 143 V N -0.190 119.727 119.914 0.005 0.000 2.407 143 V HA -0.222 3.899 4.120 0.002 0.000 0.248 143 V C 2.976 179.070 176.094 0.001 0.000 1.055 143 V CA 1.852 64.157 62.300 0.008 0.000 1.049 143 V CB -1.183 30.648 31.823 0.013 0.000 0.662 143 V HN 0.612 nan 8.190 nan 0.000 0.455 144 A N -0.731 122.086 122.820 -0.006 0.000 2.067 144 A HA -0.120 4.201 4.320 0.002 0.000 0.219 144 A C 2.246 179.825 177.584 -0.009 0.000 1.158 144 A CA 1.756 53.787 52.037 -0.009 0.000 0.661 144 A CB -0.352 18.640 19.000 -0.013 0.000 0.801 144 A HN 0.502 nan 8.150 nan 0.000 0.452 145 S N -1.534 114.160 115.700 -0.010 0.000 2.605 145 S HA 0.383 4.854 4.470 0.002 0.000 0.217 145 S C 1.268 175.863 174.600 -0.009 0.000 0.958 145 S CA 0.623 58.815 58.200 -0.014 0.000 0.919 145 S CB 0.156 63.342 63.200 -0.023 0.000 0.780 145 S HN 1.534 nan 8.310 nan 0.000 0.507 146 G N 1.113 109.912 108.800 -0.000 0.000 2.132 146 G HA2 -0.231 3.730 3.960 0.002 0.000 0.234 146 G HA3 -0.231 3.730 3.960 0.002 0.000 0.234 146 G C 0.039 174.948 174.900 0.015 0.000 0.989 146 G CA -0.036 45.070 45.100 0.010 0.000 0.676 146 G HN 0.404 nan 8.290 nan 0.000 0.522 147 V N 0.803 120.723 119.914 0.011 0.000 2.546 147 V HA 0.504 4.625 4.120 0.002 0.000 0.284 147 V C 1.036 177.148 176.094 0.031 0.000 1.050 147 V CA -0.715 61.595 62.300 0.017 0.000 0.981 147 V CB 1.853 33.681 31.823 0.009 0.000 0.990 147 V HN 0.240 nan 8.190 nan 0.000 0.474 148 V N 5.692 125.631 119.914 0.042 0.000 2.432 148 V HA 0.249 4.370 4.120 0.002 0.000 0.271 148 V C 0.047 176.171 176.094 0.051 0.000 1.046 148 V CA -0.231 62.099 62.300 0.051 0.000 0.945 148 V CB 1.308 33.169 31.823 0.062 0.000 0.992 148 V HN 0.613 nan 8.190 nan 0.000 0.471 149 V N 6.269 126.214 119.914 0.051 0.000 2.384 149 V HA 0.494 4.615 4.120 0.002 0.000 0.287 149 V C -0.168 175.960 176.094 0.057 0.000 1.020 149 V CA -0.504 61.829 62.300 0.056 0.000 0.850 149 V CB 1.734 33.591 31.823 0.056 0.000 0.987 149 V HN 0.611 nan 8.190 nan 0.000 0.436 150 V N 3.598 123.548 119.914 0.059 0.000 2.540 150 V HA 0.946 5.067 4.120 0.002 0.000 0.302 150 V C 0.161 176.287 176.094 0.054 0.000 1.035 150 V CA -0.450 61.885 62.300 0.057 0.000 0.873 150 V CB 1.626 33.486 31.823 0.063 0.000 0.992 150 V HN 1.022 nan 8.190 nan 0.000 0.428 151 A N 3.070 125.916 122.820 0.043 0.000 2.498 151 A HA 0.957 5.278 4.320 0.002 0.000 0.298 151 A C -0.193 177.406 177.584 0.023 0.000 1.075 151 A CA -0.362 51.695 52.037 0.033 0.000 0.714 151 A CB 1.694 20.708 19.000 0.023 0.000 1.299 151 A HN 1.471 nan 8.150 nan 0.000 0.407 152 A N 0.503 123.336 122.820 0.023 0.000 2.401 152 A HA 0.558 4.879 4.320 0.002 0.000 0.259 152 A C 1.305 178.882 177.584 -0.010 0.000 1.103 152 A CA 0.306 52.357 52.037 0.023 0.000 0.789 152 A CB 0.109 19.124 19.000 0.026 0.000 1.035 152 A HN 2.130 nan 8.150 nan 0.000 0.491 153 A N 2.178 124.988 122.820 -0.016 0.000 1.969 153 A HA 0.445 4.766 4.320 0.002 0.000 0.218 153 A C 1.427 178.973 177.584 -0.063 0.000 1.169 153 A CA 1.705 53.705 52.037 -0.061 0.000 0.635 153 A CB -0.726 18.232 19.000 -0.071 0.000 0.810 153 A HN 2.770 nan 8.150 nan 0.000 0.445 154 G N -2.005 106.784 108.800 -0.019 0.000 2.362 154 G HA2 0.114 4.075 3.960 0.002 0.000 0.656 154 G HA3 0.114 4.075 3.960 0.002 0.000 0.656 154 G C -0.946 173.979 174.900 0.041 0.000 1.376 154 G CA -0.261 44.831 45.100 -0.013 0.000 0.971 154 G HN 0.163 nan 8.290 nan 0.000 0.636 155 N N 0.451 119.177 118.700 0.043 0.000 2.538 155 N HA 0.201 4.942 4.740 0.002 0.000 0.291 155 N C 0.754 176.320 175.510 0.093 0.000 1.323 155 N CA -0.241 52.880 53.050 0.118 0.000 0.934 155 N CB 1.058 39.550 38.487 0.007 0.000 1.255 155 N HN 0.540 nan 8.380 nan 0.000 0.509 156 E N -0.036 120.198 120.200 0.055 0.000 2.474 156 E HA 0.144 4.495 4.350 0.002 0.000 0.194 156 E C 1.392 178.020 176.600 0.047 0.000 1.041 156 E CA -0.075 56.346 56.400 0.035 0.000 0.874 156 E CB 0.218 29.919 29.700 0.002 0.000 0.914 156 E HN 0.428 nan 8.360 nan 0.000 0.498 157 G N 1.741 110.578 108.800 0.061 0.000 2.564 157 G HA2 -0.326 3.635 3.960 0.002 0.000 0.273 157 G HA3 -0.326 3.635 3.960 0.002 0.000 0.273 157 G C 0.335 175.268 174.900 0.055 0.000 1.242 157 G CA 0.500 45.635 45.100 0.059 0.000 0.951 157 G HN 0.365 nan 8.290 nan 0.000 0.564 158 T N -3.068 111.539 114.554 0.088 0.000 2.928 158 T HA 0.650 5.001 4.350 0.002 0.000 0.284 158 T C 0.259 175.010 174.700 0.085 0.000 1.008 158 T CA 0.660 62.832 62.100 0.121 0.000 1.057 158 T CB 1.923 70.909 68.868 0.197 0.000 1.018 158 T HN 1.929 nan 8.240 nan 0.000 0.493 159 S N 1.399 117.153 115.700 0.090 0.000 2.440 159 S HA 0.558 5.029 4.470 0.002 0.000 0.142 159 S C 0.889 175.529 174.600 0.066 0.000 1.578 159 S CA 0.311 58.549 58.200 0.064 0.000 1.260 159 S CB -0.840 62.387 63.200 0.044 0.000 1.407 159 S HN 1.798 nan 8.310 nan 0.000 0.392 160 G N 3.083 111.919 108.800 0.060 0.000 2.687 160 G HA2 -0.340 3.621 3.960 0.002 0.000 0.303 160 G HA3 -0.340 3.621 3.960 0.002 0.000 0.303 160 G C 0.802 175.721 174.900 0.031 0.000 1.209 160 G CA 0.915 46.039 45.100 0.039 0.000 0.968 160 G HN 1.797 nan 8.290 nan 0.000 0.549 161 S N -0.575 115.136 115.700 0.017 0.000 2.701 161 S HA 0.651 5.122 4.470 0.002 0.000 0.242 161 S C 0.548 175.200 174.600 0.085 0.000 1.025 161 S CA 0.989 59.168 58.200 -0.035 0.000 1.016 161 S CB 0.762 63.910 63.200 -0.087 0.000 0.977 161 S HN 0.973 nan 8.310 nan 0.000 0.546 162 S N 2.245 118.025 115.700 0.134 0.000 2.632 162 S HA 0.536 5.008 4.470 0.002 0.000 0.271 162 S C 0.122 174.832 174.600 0.184 0.000 1.260 162 S CA -0.452 57.835 58.200 0.145 0.000 1.010 162 S CB 1.433 64.673 63.200 0.067 0.000 0.965 162 S HN 0.479 nan 8.310 nan 0.000 0.534 163 S N 1.145 116.880 115.700 0.059 0.000 2.505 163 S HA 0.232 4.703 4.470 0.002 0.000 0.276 163 S C 0.939 175.465 174.600 -0.123 0.000 1.274 163 S CA -0.400 57.716 58.200 -0.141 0.000 1.053 163 S CB 0.112 63.200 63.200 -0.186 0.000 0.919 163 S HN 0.823 nan 8.310 nan 0.000 0.490 164 T N 1.811 116.267 114.554 -0.163 0.000 3.174 164 T HA 0.273 4.624 4.350 0.002 0.000 0.269 164 T C 0.148 174.754 174.700 -0.157 0.000 1.017 164 T CA -0.384 61.647 62.100 -0.116 0.000 0.899 164 T CB -0.287 68.544 68.868 -0.060 0.000 1.077 164 T HN 0.342 nan 8.240 nan 0.000 0.552 165 V N 2.268 122.046 119.914 -0.228 0.000 2.572 165 V HA 0.542 4.663 4.120 0.002 0.000 0.291 165 V C 1.384 177.299 176.094 -0.298 0.000 1.039 165 V CA -0.182 61.967 62.300 -0.251 0.000 1.055 165 V CB 0.524 32.173 31.823 -0.291 0.000 0.969 165 V HN 0.637 nan 8.190 nan 0.000 0.482 166 G N 3.313 111.968 108.800 -0.240 0.000 2.543 166 G HA2 0.472 4.433 3.960 0.002 0.000 0.290 166 G HA3 0.472 4.433 3.960 0.002 0.000 0.290 166 G C -1.280 173.390 174.900 -0.385 0.000 1.310 166 G CA -0.423 44.539 45.100 -0.231 0.000 1.025 166 G HN 0.516 nan 8.290 nan 0.000 0.502 167 Y N -0.236 119.983 120.300 -0.135 0.000 2.420 167 Y HA 0.363 4.915 4.550 0.002 0.000 0.334 167 Y C -1.126 174.710 175.900 -0.106 0.000 1.094 167 Y CA -1.950 56.024 58.100 -0.210 0.000 1.126 167 Y CB 2.582 40.937 38.460 -0.176 0.000 1.217 167 Y HN 0.315 nan 8.280 nan 0.000 0.462 168 P HA 0.006 nan 4.420 nan 0.000 0.249 168 P C 0.783 178.059 177.300 -0.040 0.000 1.229 168 P CA 0.870 64.022 63.100 0.085 0.000 0.788 168 P CB 0.206 32.047 31.700 0.234 0.000 1.072 169 A N 1.507 124.269 122.820 -0.098 0.000 1.948 169 A HA -0.220 4.101 4.320 0.002 0.000 0.220 169 A C 2.354 179.827 177.584 -0.185 0.000 1.177 169 A CA 1.787 53.759 52.037 -0.109 0.000 0.636 169 A CB -1.254 17.678 19.000 -0.114 0.000 0.815 169 A HN 0.143 nan 8.150 nan 0.000 0.449 170 K N -1.625 118.536 120.400 -0.399 0.000 2.211 170 K HA -0.129 4.192 4.320 0.002 0.000 0.204 170 K C -0.471 175.969 176.600 -0.266 0.000 1.047 170 K CA 0.530 56.522 56.287 -0.493 0.000 0.935 170 K CB -0.215 31.682 32.500 -1.006 0.000 0.728 170 K HN 0.530 nan 8.250 nan 0.000 0.452 171 Y N 0.876 121.169 120.300 -0.012 0.000 2.425 171 Y HA 0.047 4.598 4.550 0.002 0.000 0.331 171 Y C -1.531 174.374 175.900 0.009 0.000 1.157 171 Y CA -2.687 55.439 58.100 0.043 0.000 1.372 171 Y CB 0.164 38.677 38.460 0.089 0.000 1.253 171 Y HN 0.060 nan 8.280 nan 0.000 0.536 172 P HA -0.198 nan 4.420 nan 0.000 0.216 172 P C 1.347 178.693 177.300 0.077 0.000 1.150 172 P CA 2.188 65.342 63.100 0.090 0.000 0.843 172 P CB 0.083 31.825 31.700 0.070 0.000 0.787 173 S N -1.962 113.793 115.700 0.093 0.000 2.515 173 S HA 0.013 4.484 4.470 0.002 0.000 0.231 173 S C 0.827 175.467 174.600 0.068 0.000 0.987 173 S CA 0.169 58.406 58.200 0.061 0.000 0.936 173 S CB -1.024 62.200 63.200 0.040 0.000 0.766 173 S HN -0.102 nan 8.310 nan 0.000 0.528 174 V N 2.229 122.199 119.914 0.093 0.000 2.472 174 V HA 0.419 4.540 4.120 0.002 0.000 0.290 174 V C 0.051 176.174 176.094 0.047 0.000 1.037 174 V CA -0.962 61.386 62.300 0.079 0.000 0.908 174 V CB 1.366 33.258 31.823 0.115 0.000 0.985 174 V HN 0.372 nan 8.190 nan 0.000 0.454 175 I N 3.906 124.499 120.570 0.040 0.000 2.396 175 I HA 0.457 4.628 4.170 0.002 0.000 0.289 175 I C 0.642 176.769 176.117 0.016 0.000 1.056 175 I CA 0.205 61.522 61.300 0.027 0.000 1.365 175 I CB 1.070 39.092 38.000 0.037 0.000 1.407 175 I HN 0.712 nan 8.210 nan 0.000 0.509 176 A N 7.124 129.941 122.820 -0.005 0.000 2.276 176 A HA 0.695 5.016 4.320 0.002 0.000 0.316 176 A C -0.518 177.056 177.584 -0.017 0.000 1.229 176 A CA -0.463 51.558 52.037 -0.027 0.000 0.851 176 A CB 0.775 19.733 19.000 -0.071 0.000 1.165 176 A HN 0.473 nan 8.150 nan 0.000 0.513 177 V N 2.699 122.612 119.914 -0.002 0.000 2.417 177 V HA 0.686 4.807 4.120 0.002 0.000 0.291 177 V C 0.864 176.965 176.094 0.013 0.000 1.024 177 V CA -0.097 62.213 62.300 0.018 0.000 0.861 177 V CB 1.358 33.210 31.823 0.049 0.000 0.985 177 V HN 1.096 nan 8.190 nan 0.000 0.436 178 G N 2.663 111.464 108.800 0.002 0.000 2.552 178 G HA2 0.761 4.722 3.960 0.002 0.000 0.324 178 G HA3 0.761 4.722 3.960 0.002 0.000 0.324 178 G C -0.690 174.217 174.900 0.012 0.000 1.217 178 G CA -0.426 44.666 45.100 -0.014 0.000 0.989 178 G HN 1.080 nan 8.290 nan 0.000 0.490 179 A N -0.494 122.321 122.820 -0.009 0.000 2.318 179 A HA 0.741 5.062 4.320 0.002 0.000 0.324 179 A C 0.023 177.572 177.584 -0.058 0.000 1.170 179 A CA -0.468 51.575 52.037 0.009 0.000 0.810 179 A CB 1.294 20.355 19.000 0.102 0.000 1.198 179 A HN 1.809 nan 8.150 nan 0.000 0.484 180 V N 0.181 120.103 119.914 0.012 0.000 3.096 180 V HA 0.826 4.948 4.120 0.002 0.000 0.319 180 V C -0.242 175.906 176.094 0.090 0.000 1.103 180 V CA -0.690 61.635 62.300 0.041 0.000 1.016 180 V CB 1.606 33.490 31.823 0.102 0.000 1.090 180 V HN 0.945 nan 8.190 nan 0.000 0.449 181 D N 0.719 121.171 120.400 0.087 0.000 2.539 181 D HA 0.308 4.949 4.640 0.002 0.000 0.276 181 D C 1.375 177.750 176.300 0.124 0.000 1.206 181 D CA 0.141 54.211 54.000 0.117 0.000 1.081 181 D CB 0.702 41.526 40.800 0.041 0.000 1.142 181 D HN 0.738 nan 8.370 nan 0.000 0.595 182 S N -1.195 114.476 115.700 -0.049 0.000 2.447 182 S HA -0.164 4.307 4.470 0.002 0.000 0.233 182 S C 1.623 176.201 174.600 -0.037 0.000 1.006 182 S CA 1.005 59.120 58.200 -0.142 0.000 0.957 182 S CB -0.965 61.869 63.200 -0.610 0.000 0.773 182 S HN 0.560 nan 8.310 nan 0.000 0.507 183 S N 1.249 116.934 115.700 -0.026 0.000 2.593 183 S HA 0.201 4.673 4.470 0.002 0.000 0.217 183 S C 0.487 175.101 174.600 0.022 0.000 0.966 183 S CA 0.063 58.259 58.200 -0.006 0.000 0.914 183 S CB -0.568 62.624 63.200 -0.014 0.000 0.776 183 S HN 0.446 nan 8.310 nan 0.000 0.523 184 N N 0.189 118.919 118.700 0.051 0.000 2.901 184 N HA -0.150 4.592 4.740 0.002 0.000 0.248 184 N C -0.315 175.270 175.510 0.126 0.000 1.044 184 N CA 1.299 54.393 53.050 0.075 0.000 0.847 184 N CB -1.430 37.078 38.487 0.035 0.000 1.127 184 N HN 0.708 nan 8.380 nan 0.000 0.562 185 Q N 1.307 121.171 119.800 0.106 0.000 2.259 185 Q HA 0.341 4.682 4.340 0.002 0.000 0.249 185 Q C 0.231 176.296 176.000 0.109 0.000 0.914 185 Q CA -0.484 55.402 55.803 0.139 0.000 0.904 185 Q CB 0.838 29.613 28.738 0.063 0.000 1.213 185 Q HN 0.282 nan 8.270 nan 0.000 0.428 186 R N 2.291 122.842 120.500 0.085 0.000 2.489 186 R HA 0.409 4.750 4.340 0.002 0.000 0.287 186 R C -0.805 175.372 176.300 -0.205 0.000 1.053 186 R CA 0.167 56.166 56.100 -0.169 0.000 1.036 186 R CB 0.284 30.299 30.300 -0.475 0.000 0.966 186 R HN 0.732 nan 8.270 nan 0.000 0.432 187 A N 3.141 125.760 122.820 -0.335 0.000 2.462 187 A HA 0.082 4.403 4.320 0.002 0.000 0.243 187 A C 1.330 178.581 177.584 -0.555 0.000 1.076 187 A CA 0.239 51.932 52.037 -0.573 0.000 0.773 187 A CB 0.479 18.745 19.000 -1.223 0.000 1.010 187 A HN 1.031 nan 8.150 nan 0.000 0.493 188 S N 1.677 117.158 115.700 -0.366 0.000 2.419 188 S HA -0.218 4.253 4.470 0.002 0.000 0.235 188 S C 1.350 175.883 174.600 -0.112 0.000 1.019 188 S CA 1.816 59.915 58.200 -0.168 0.000 0.982 188 S CB -0.823 62.351 63.200 -0.044 0.000 0.789 188 S HN 1.105 nan 8.310 nan 0.000 0.490 189 F N 1.885 121.839 119.950 0.007 0.000 2.456 189 F HA 0.409 4.937 4.527 0.002 0.000 0.298 189 F C 1.119 176.911 175.800 -0.013 0.000 1.104 189 F CA -0.287 57.712 58.000 -0.001 0.000 1.435 189 F CB -1.189 37.809 39.000 -0.002 0.000 1.078 189 F HN 0.107 nan 8.300 nan 0.000 0.546 190 S N 1.413 116.984 115.700 -0.215 0.000 2.544 190 S HA 0.097 4.568 4.470 0.002 0.000 0.290 190 S C 0.549 175.124 174.600 -0.042 0.000 1.276 190 S CA -0.391 57.761 58.200 -0.081 0.000 1.075 190 S CB -0.115 62.946 63.200 -0.232 0.000 0.849 190 S HN 0.392 nan 8.310 nan 0.000 0.494 191 S N 2.632 118.319 115.700 -0.022 0.000 2.573 191 S HA 0.339 4.811 4.470 0.002 0.000 0.277 191 S C 0.073 174.566 174.600 -0.178 0.000 1.346 191 S CA -0.232 57.919 58.200 -0.082 0.000 1.034 191 S CB 0.621 63.767 63.200 -0.089 0.000 0.879 191 S HN 0.834 nan 8.310 nan 0.000 0.528 192 V N -0.882 118.875 119.914 -0.261 0.000 3.102 192 V HA 1.103 5.224 4.120 0.002 0.000 0.312 192 V C 0.073 175.691 176.094 -0.794 0.000 1.135 192 V CA -0.122 61.868 62.300 -0.516 0.000 1.022 192 V CB 1.365 32.877 31.823 -0.517 0.000 1.056 192 V HN 1.230 nan 8.190 nan 0.000 0.436 193 G N 1.377 109.359 108.800 -1.364 0.000 2.350 193 G HA2 0.383 4.344 3.960 0.002 0.000 0.304 193 G HA3 0.383 4.344 3.960 0.002 0.000 0.304 193 G C -2.957 171.386 174.900 -0.928 0.000 1.421 193 G CA 0.084 44.328 45.100 -1.426 0.000 0.934 193 G HN 0.585 nan 8.290 nan 0.000 0.632 194 P HA 0.044 nan 4.420 nan 0.000 0.222 194 P C 1.071 178.266 177.300 -0.175 0.000 1.147 194 P CA 1.208 64.186 63.100 -0.204 0.000 0.790 194 P CB 0.212 31.882 31.700 -0.051 0.000 0.780 195 E N -0.903 119.166 120.200 -0.219 0.000 2.481 195 E HA 0.019 4.370 4.350 0.002 0.000 0.195 195 E C 0.554 177.060 176.600 -0.156 0.000 1.047 195 E CA -0.101 56.200 56.400 -0.164 0.000 0.867 195 E CB -0.636 28.950 29.700 -0.189 0.000 0.858 195 E HN 0.134 nan 8.360 nan 0.000 0.513 196 L N 1.633 122.737 121.223 -0.198 0.000 2.462 196 L HA -0.001 4.340 4.340 0.002 0.000 0.272 196 L C 0.467 177.291 176.870 -0.078 0.000 1.166 196 L CA 0.667 55.419 54.840 -0.146 0.000 0.880 196 L CB 0.571 42.508 42.059 -0.203 0.000 1.142 196 L HN -0.045 nan 8.230 nan 0.000 0.473 197 D N 3.440 123.815 120.400 -0.042 0.000 2.468 197 D HA 0.112 4.753 4.640 0.002 0.000 0.243 197 D C 0.150 176.458 176.300 0.013 0.000 0.994 197 D CA 1.310 55.304 54.000 -0.011 0.000 0.932 197 D CB 0.389 41.187 40.800 -0.002 0.000 1.078 197 D HN 0.399 nan 8.370 nan 0.000 0.473 198 V N -2.277 117.648 119.914 0.018 0.000 3.181 198 V HA 0.627 4.748 4.120 0.002 0.000 0.308 198 V C -0.980 175.139 176.094 0.042 0.000 1.214 198 V CA -1.033 61.290 62.300 0.039 0.000 1.053 198 V CB 2.715 34.563 31.823 0.041 0.000 1.069 198 V HN -0.156 nan 8.190 nan 0.000 0.441 199 M N 1.578 121.214 119.600 0.060 0.000 2.598 199 M HA 0.956 5.437 4.480 0.002 0.000 0.317 199 M C -0.179 176.144 176.300 0.037 0.000 1.179 199 M CA -0.378 54.958 55.300 0.059 0.000 0.936 199 M CB 1.733 34.399 32.600 0.110 0.000 1.713 199 M HN 1.336 nan 8.290 nan 0.000 0.460 200 A N 2.050 124.878 122.820 0.014 0.000 2.609 200 A HA 0.894 5.215 4.320 0.002 0.000 0.291 200 A C -2.898 174.616 177.584 -0.116 0.000 1.096 200 A CA -1.424 50.572 52.037 -0.067 0.000 0.684 200 A CB 1.354 20.337 19.000 -0.029 0.000 1.282 200 A HN 0.505 nan 8.150 nan 0.000 0.412 201 P HA 0.319 nan 4.420 nan 0.000 0.267 201 P C 0.632 177.878 177.300 -0.089 0.000 1.205 201 P CA 0.820 63.791 63.100 -0.215 0.000 0.765 201 P CB 0.814 32.232 31.700 -0.470 0.000 0.828 202 G N 1.708 110.584 108.800 0.127 0.000 4.399 202 G HA2 0.248 4.209 3.960 0.002 0.000 0.268 202 G HA3 0.248 4.209 3.960 0.002 0.000 0.268 202 G C -0.649 174.469 174.900 0.363 0.000 1.038 202 G CA 0.066 45.316 45.100 0.250 0.000 0.811 202 G HN 0.393 nan 8.290 nan 0.000 0.408 203 V N 1.050 121.181 119.914 0.362 0.000 2.448 203 V HA 0.507 4.628 4.120 0.002 0.000 0.295 203 V C 0.554 176.884 176.094 0.395 0.000 1.025 203 V CA -0.406 62.121 62.300 0.379 0.000 0.859 203 V CB 1.291 33.294 31.823 0.300 0.000 0.988 203 V HN 0.387 nan 8.190 nan 0.000 0.431 204 S N 4.430 120.320 115.700 0.316 0.000 3.608 204 S HA -0.127 4.344 4.470 0.002 0.000 0.382 204 S C -0.009 174.806 174.600 0.357 0.000 0.945 204 S CA 0.089 58.465 58.200 0.294 0.000 1.256 204 S CB -1.058 62.288 63.200 0.243 0.000 0.913 204 S HN 0.507 nan 8.310 nan 0.000 0.518 205 I N 1.971 122.736 120.570 0.324 0.000 2.337 205 I HA 0.190 4.361 4.170 0.002 0.000 0.291 205 I C 0.967 177.259 176.117 0.293 0.000 1.046 205 I CA -0.025 61.443 61.300 0.280 0.000 1.324 205 I CB 0.463 38.655 38.000 0.319 0.000 1.409 205 I HN 0.341 nan 8.210 nan 0.000 0.494 206 Q N 4.068 123.975 119.800 0.178 0.000 2.314 206 Q HA 0.420 4.761 4.340 0.002 0.000 0.258 206 Q C -0.026 175.939 176.000 -0.058 0.000 0.954 206 Q CA 0.157 56.029 55.803 0.114 0.000 0.890 206 Q CB 2.119 30.911 28.738 0.090 0.000 1.210 206 Q HN 0.757 nan 8.270 nan 0.000 0.410 207 S N 0.299 115.878 115.700 -0.201 0.000 2.724 207 S HA 0.435 4.906 4.470 0.002 0.000 0.278 207 S C -1.138 173.313 174.600 -0.249 0.000 1.190 207 S CA -0.412 57.531 58.200 -0.428 0.000 0.860 207 S CB 0.870 63.478 63.200 -0.987 0.000 1.206 207 S HN 0.639 nan 8.310 nan 0.000 0.507 208 T N 1.293 115.656 114.554 -0.319 0.000 2.907 208 T HA 0.648 4.999 4.350 0.002 0.000 0.298 208 T C -0.191 174.321 174.700 -0.313 0.000 1.017 208 T CA -0.376 61.461 62.100 -0.438 0.000 1.118 208 T CB -0.017 68.382 68.868 -0.781 0.000 0.948 208 T HN 0.475 nan 8.240 nan 0.000 0.531 209 L N 2.608 123.691 121.223 -0.233 0.000 2.333 209 L HA 0.532 4.873 4.340 0.002 0.000 0.263 209 L C -2.484 174.384 176.870 -0.003 0.000 1.014 209 L CA -3.147 51.629 54.840 -0.107 0.000 0.820 209 L CB 2.421 44.410 42.059 -0.117 0.000 1.352 209 L HN 0.401 nan 8.230 nan 0.000 0.421 210 P HA 0.062 nan 4.420 nan 0.000 0.266 210 P C 0.351 177.636 177.300 -0.025 0.000 1.193 210 P CA 0.595 63.709 63.100 0.024 0.000 0.770 210 P CB 0.491 32.198 31.700 0.010 0.000 0.836 211 G N 2.426 111.193 108.800 -0.055 0.000 2.248 211 G HA2 -0.293 3.668 3.960 0.002 0.000 0.263 211 G HA3 -0.293 3.668 3.960 0.002 0.000 0.263 211 G C 0.397 175.177 174.900 -0.200 0.000 1.082 211 G CA 0.109 45.145 45.100 -0.106 0.000 0.863 211 G HN 0.773 nan 8.290 nan 0.000 0.495 212 N N -1.423 117.032 118.700 -0.408 0.000 2.714 212 N HA -0.186 4.555 4.740 0.002 0.000 0.253 212 N C 0.284 175.545 175.510 -0.416 0.000 1.024 212 N CA 2.160 54.810 53.050 -0.667 0.000 0.726 212 N CB -0.757 37.480 38.487 -0.418 0.000 0.908 212 N HN 0.990 nan 8.380 nan 0.000 0.542 213 K N 0.013 120.196 120.400 -0.361 0.000 2.346 213 K HA 0.633 4.954 4.320 0.002 0.000 0.238 213 K C -0.990 175.281 176.600 -0.548 0.000 1.039 213 K CA -0.628 55.505 56.287 -0.256 0.000 0.861 213 K CB 1.197 33.633 32.500 -0.107 0.000 1.278 213 K HN 0.117 nan 8.250 nan 0.000 0.460 214 Y N -1.227 119.101 120.300 0.047 0.000 2.534 214 Y HA 0.624 5.175 4.550 0.002 0.000 0.345 214 Y C 0.105 175.991 175.900 -0.024 0.000 1.031 214 Y CA -0.829 57.272 58.100 0.002 0.000 1.022 214 Y CB 2.877 41.341 38.460 0.006 0.000 1.292 214 Y HN 0.741 nan 8.280 nan 0.000 0.459 215 G N 0.147 108.999 108.800 0.087 0.000 2.523 215 G HA2 0.619 4.580 3.960 0.002 0.000 0.291 215 G HA3 0.619 4.580 3.960 0.002 0.000 0.291 215 G C -2.065 172.862 174.900 0.045 0.000 1.450 215 G CA -0.468 44.647 45.100 0.025 0.000 0.790 215 G HN 0.769 nan 8.290 nan 0.000 0.496 216 A N -0.149 122.708 122.820 0.062 0.000 2.305 216 A HA 0.861 5.182 4.320 0.002 0.000 0.322 216 A C -1.407 176.260 177.584 0.138 0.000 1.187 216 A CA -0.457 51.675 52.037 0.160 0.000 0.825 216 A CB 0.754 19.860 19.000 0.177 0.000 1.164 216 A HN 0.715 nan 8.150 nan 0.000 0.498 217 Y N -0.003 120.300 120.300 0.006 0.000 2.545 217 Y HA 0.668 5.219 4.550 0.002 0.000 0.348 217 Y C 0.346 176.250 175.900 0.006 0.000 1.002 217 Y CA -1.585 56.427 58.100 -0.146 0.000 1.039 217 Y CB 2.331 40.514 38.460 -0.463 0.000 1.271 217 Y HN 0.581 nan 8.280 nan 0.000 0.467 218 S N 0.285 116.052 115.700 0.113 0.000 2.526 218 S HA 0.907 5.378 4.470 0.002 0.000 0.293 218 S C -0.320 174.174 174.600 -0.176 0.000 1.092 218 S CA -0.388 57.850 58.200 0.062 0.000 0.980 218 S CB 1.976 65.194 63.200 0.031 0.000 1.048 218 S HN 1.101 nan 8.310 nan 0.000 0.483 219 G N 1.263 110.023 108.800 -0.066 0.000 2.339 219 G HA2 0.360 4.321 3.960 0.002 0.000 0.302 219 G HA3 0.360 4.321 3.960 0.002 0.000 0.302 219 G C -0.448 174.566 174.900 0.191 0.000 1.425 219 G CA -0.304 44.679 45.100 -0.195 0.000 0.899 219 G HN 0.829 nan 8.290 nan 0.000 0.619 223 A N -0.526 122.442 122.820 0.248 0.000 1.898 223 A HA 0.053 4.374 4.320 0.002 0.000 0.214 223 A C 2.152 179.876 177.584 0.233 0.000 1.183 223 A CA 2.106 54.283 52.037 0.233 0.000 0.622 223 A CB -0.791 18.293 19.000 0.140 0.000 0.824 223 A HN 0.421 nan 8.150 nan 0.000 0.444 224 S N 0.181 115.980 115.700 0.165 0.000 2.374 224 S HA -0.103 4.368 4.470 0.002 0.000 0.227 224 S C -0.147 174.529 174.600 0.126 0.000 1.037 224 S CA 1.762 60.037 58.200 0.125 0.000 1.024 224 S CB -0.785 62.470 63.200 0.092 0.000 0.861 224 S HN 0.492 nan 8.310 nan 0.000 0.456 225 P HA -0.050 nan 4.420 nan 0.000 0.223 225 P C 0.485 177.799 177.300 0.024 0.000 1.151 225 P CA 1.264 64.393 63.100 0.050 0.000 0.787 225 P CB -0.309 31.396 31.700 0.008 0.000 0.788 226 H N -0.574 118.523 119.070 0.046 0.000 2.387 226 H HA -0.060 4.497 4.556 0.002 0.000 0.299 226 H C 1.957 177.311 175.328 0.043 0.000 1.090 226 H CA 1.279 57.347 56.048 0.035 0.000 1.332 226 H CB -0.847 28.928 29.762 0.022 0.000 1.386 226 H HN -0.077 nan 8.280 nan 0.000 0.516 227 V N 0.301 120.318 119.914 0.173 0.000 2.488 227 V HA -0.135 3.986 4.120 0.002 0.000 0.246 227 V C 2.526 178.676 176.094 0.094 0.000 1.046 227 V CA 1.280 63.649 62.300 0.115 0.000 1.053 227 V CB -0.840 31.041 31.823 0.097 0.000 0.679 227 V HN 0.549 nan 8.190 nan 0.000 0.458 228 A N 0.952 123.823 122.820 0.086 0.000 1.902 228 A HA -0.112 4.209 4.320 0.002 0.000 0.217 228 A C 2.411 180.037 177.584 0.071 0.000 1.181 228 A CA 2.052 54.134 52.037 0.075 0.000 0.623 228 A CB -1.242 17.800 19.000 0.070 0.000 0.818 228 A HN 0.514 nan 8.150 nan 0.000 0.443 229 G N -0.730 108.108 108.800 0.063 0.000 2.422 229 G HA2 0.038 3.999 3.960 0.002 0.000 0.218 229 G HA3 0.038 3.999 3.960 0.002 0.000 0.218 229 G C 1.704 176.649 174.900 0.075 0.000 1.146 229 G CA 1.375 46.511 45.100 0.059 0.000 0.769 229 G HN 0.794 nan 8.290 nan 0.000 0.547 230 A N 1.172 124.041 122.820 0.083 0.000 1.898 230 A HA 0.330 4.651 4.320 0.002 0.000 0.216 230 A C 2.807 180.436 177.584 0.075 0.000 1.181 230 A CA 2.049 54.133 52.037 0.080 0.000 0.620 230 A CB -0.741 18.311 19.000 0.086 0.000 0.819 230 A HN 0.737 nan 8.150 nan 0.000 0.442 231 A N -0.027 122.841 122.820 0.080 0.000 1.940 231 A HA 0.121 4.442 4.320 0.002 0.000 0.219 231 A C 2.479 180.106 177.584 0.070 0.000 1.176 231 A CA 2.141 54.228 52.037 0.083 0.000 0.631 231 A CB -0.950 18.099 19.000 0.083 0.000 0.814 231 A HN 1.034 nan 8.150 nan 0.000 0.446 232 A N -0.251 122.609 122.820 0.066 0.000 1.898 232 A HA -0.001 4.320 4.320 0.002 0.000 0.216 232 A C 2.155 179.767 177.584 0.047 0.000 1.181 232 A CA 1.415 53.487 52.037 0.059 0.000 0.620 232 A CB -0.585 18.454 19.000 0.065 0.000 0.819 232 A HN 0.477 nan 8.150 nan 0.000 0.442 233 L N -0.594 120.662 121.223 0.053 0.000 2.046 233 L HA -0.191 4.150 4.340 0.002 0.000 0.208 233 L C 2.477 179.318 176.870 -0.049 0.000 1.077 233 L CA 1.330 56.194 54.840 0.038 0.000 0.747 233 L CB -0.596 41.502 42.059 0.065 0.000 0.896 233 L HN 0.363 nan 8.230 nan 0.000 0.432 234 I N -0.259 120.291 120.570 -0.033 0.000 2.226 234 I HA -0.309 3.862 4.170 0.002 0.000 0.245 234 I C 2.420 178.452 176.117 -0.142 0.000 1.100 234 I CA 1.347 62.596 61.300 -0.086 0.000 1.374 234 I CB -0.240 37.788 38.000 0.047 0.000 1.057 234 I HN 0.212 nan 8.210 nan 0.000 0.413 235 L N 0.421 121.617 121.223 -0.045 0.000 2.191 235 L HA -0.193 4.148 4.340 0.002 0.000 0.212 235 L C 2.737 179.567 176.870 -0.066 0.000 1.103 235 L CA 1.537 56.358 54.840 -0.031 0.000 0.769 235 L CB -0.585 41.493 42.059 0.033 0.000 0.908 235 L HN 0.394 nan 8.230 nan 0.000 0.438 236 S N -0.603 115.060 115.700 -0.062 0.000 2.428 236 S HA -0.201 4.271 4.470 0.002 0.000 0.230 236 S C 1.971 176.520 174.600 -0.084 0.000 1.014 236 S CA 0.920 59.111 58.200 -0.015 0.000 0.957 236 S CB -0.080 63.161 63.200 0.069 0.000 0.784 236 S HN 0.397 nan 8.310 nan 0.000 0.499 237 K N 0.578 120.739 120.400 -0.400 0.000 2.128 237 K HA 0.027 4.348 4.320 0.002 0.000 0.202 237 K C 0.110 176.202 176.600 -0.848 0.000 1.050 237 K CA 0.698 56.463 56.287 -0.870 0.000 0.966 237 K CB 0.095 31.709 32.500 -1.478 0.000 0.759 237 K HN 0.469 nan 8.250 nan 0.000 0.454 238 H N 0.636 119.388 119.070 -0.531 0.000 2.423 238 H HA 0.177 4.734 4.556 0.002 0.000 0.237 238 H C -2.190 172.941 175.328 -0.328 0.000 1.391 238 H CA -1.894 53.773 56.048 -0.634 0.000 1.453 238 H CB 1.561 30.324 29.762 -1.665 0.000 1.484 238 H HN 0.204 nan 8.280 nan 0.000 0.505 239 P HA -0.102 nan 4.420 nan 0.000 0.222 239 P C 0.867 178.204 177.300 0.063 0.000 1.147 239 P CA 0.896 63.995 63.100 -0.001 0.000 0.790 239 P CB 0.597 32.296 31.700 -0.001 0.000 0.780 240 N N -1.878 116.884 118.700 0.103 0.000 2.336 240 N HA -0.013 4.728 4.740 0.002 0.000 0.189 240 N C 0.131 175.811 175.510 0.283 0.000 1.113 240 N CA 0.106 53.253 53.050 0.161 0.000 0.858 240 N CB -0.125 38.445 38.487 0.138 0.000 0.970 240 N HN 0.152 nan 8.380 nan 0.000 0.471 241 W N 2.741 124.067 121.300 0.043 0.000 2.181 241 W HA 0.068 4.729 4.660 0.002 0.000 0.335 241 W C 1.374 177.897 176.519 0.007 0.000 1.310 241 W CA -0.738 56.612 57.345 0.009 0.000 1.226 241 W CB 0.020 29.477 29.460 -0.005 0.000 1.155 241 W HN -0.120 nan 8.180 nan 0.000 0.565 242 T N 0.131 114.784 114.554 0.165 0.000 2.816 242 T HA 0.063 4.414 4.350 0.002 0.000 0.282 242 T C 1.292 176.045 174.700 0.088 0.000 0.993 242 T CA -0.306 61.844 62.100 0.084 0.000 0.994 242 T CB 0.782 69.661 68.868 0.018 0.000 1.025 242 T HN 0.455 nan 8.240 nan 0.000 0.529 243 N N 0.984 119.722 118.700 0.063 0.000 2.149 243 N HA -0.151 4.590 4.740 0.002 0.000 0.188 243 N C 1.506 177.035 175.510 0.033 0.000 1.019 243 N CA 1.918 55.003 53.050 0.059 0.000 0.857 243 N CB -1.704 36.809 38.487 0.043 0.000 0.997 243 N HN 0.676 nan 8.380 nan 0.000 0.426 244 T N 1.278 115.833 114.554 0.001 0.000 2.708 244 T HA -0.143 4.208 4.350 0.002 0.000 0.266 244 T C 1.895 176.550 174.700 -0.075 0.000 1.037 244 T CA 1.610 63.691 62.100 -0.032 0.000 1.146 244 T CB -0.281 68.559 68.868 -0.046 0.000 0.865 244 T HN 0.391 nan 8.240 nan 0.000 0.435 245 Q N 0.208 119.934 119.800 -0.124 0.000 2.084 245 Q HA -0.070 4.271 4.340 0.002 0.000 0.202 245 Q C 2.588 178.485 176.000 -0.173 0.000 0.978 245 Q CA 1.166 56.787 55.803 -0.303 0.000 0.844 245 Q CB -0.441 27.947 28.738 -0.583 0.000 0.898 245 Q HN 0.329 nan 8.270 nan 0.000 0.426 246 V N 0.976 120.934 119.914 0.073 0.000 2.261 246 V HA -0.305 3.816 4.120 0.002 0.000 0.246 246 V C 2.365 178.517 176.094 0.097 0.000 1.047 246 V CA 2.139 64.563 62.300 0.208 0.000 1.015 246 V CB -0.627 31.323 31.823 0.211 0.000 0.642 246 V HN 0.337 nan 8.190 nan 0.000 0.446 247 R N -0.076 120.452 120.500 0.048 0.000 2.083 247 R HA -0.207 4.134 4.340 0.002 0.000 0.237 247 R C 2.644 178.947 176.300 0.004 0.000 1.137 247 R CA 2.066 58.183 56.100 0.029 0.000 0.951 247 R CB -0.544 29.767 30.300 0.018 0.000 0.851 247 R HN 0.483 nan 8.270 nan 0.000 0.434 248 S N -0.500 115.177 115.700 -0.037 0.000 2.368 248 S HA -0.142 4.329 4.470 0.002 0.000 0.225 248 S C 2.021 176.591 174.600 -0.049 0.000 1.030 248 S CA 1.774 59.939 58.200 -0.059 0.000 0.999 248 S CB -0.321 62.812 63.200 -0.111 0.000 0.844 248 S HN 0.463 nan 8.310 nan 0.000 0.459 249 S N 0.501 116.168 115.700 -0.054 0.000 2.368 249 S HA 0.030 4.501 4.470 0.002 0.000 0.225 249 S C 1.814 176.445 174.600 0.051 0.000 1.030 249 S CA 1.335 59.537 58.200 0.005 0.000 0.999 249 S CB -0.518 62.749 63.200 0.111 0.000 0.844 249 S HN 0.571 nan 8.310 nan 0.000 0.459 250 L N 0.815 122.076 121.223 0.064 0.000 2.046 250 L HA -0.085 4.256 4.340 0.002 0.000 0.208 250 L C 2.607 179.502 176.870 0.041 0.000 1.077 250 L CA 1.483 56.361 54.840 0.063 0.000 0.747 250 L CB -0.457 41.643 42.059 0.068 0.000 0.896 250 L HN 0.379 nan 8.230 nan 0.000 0.432 251 E N -0.268 119.949 120.200 0.027 0.000 2.107 251 E HA -0.131 4.220 4.350 0.002 0.000 0.191 251 E C 1.623 178.232 176.600 0.014 0.000 0.982 251 E CA 0.721 57.132 56.400 0.020 0.000 0.809 251 E CB 0.016 29.723 29.700 0.011 0.000 0.756 251 E HN 0.447 nan 8.360 nan 0.000 0.459 252 N N 0.243 118.947 118.700 0.006 0.000 2.494 252 N HA -0.060 4.681 4.740 0.002 0.000 0.182 252 N C 1.146 176.661 175.510 0.009 0.000 1.076 252 N CA 1.125 54.175 53.050 0.000 0.000 0.908 252 N CB 0.335 38.812 38.487 -0.017 0.000 0.967 252 N HN 0.178 nan 8.380 nan 0.000 0.449 253 T N -2.755 111.812 114.554 0.021 0.000 3.228 253 T HA 0.122 4.473 4.350 0.002 0.000 0.278 253 T C 0.598 175.314 174.700 0.026 0.000 1.014 253 T CA -0.590 61.525 62.100 0.025 0.000 0.904 253 T CB -0.533 68.358 68.868 0.039 0.000 1.110 253 T HN 0.076 nan 8.240 nan 0.000 0.541 254 T N 0.280 114.848 114.554 0.023 0.000 2.860 254 T HA 0.317 4.668 4.350 0.002 0.000 0.299 254 T C 0.146 174.854 174.700 0.014 0.000 1.045 254 T CA -0.298 61.816 62.100 0.024 0.000 1.071 254 T CB 0.601 69.485 68.868 0.028 0.000 0.985 254 T HN 0.135 nan 8.240 nan 0.000 0.537 255 T N 3.210 117.771 114.554 0.011 0.000 2.729 255 T HA 0.238 4.589 4.350 0.002 0.000 0.296 255 T C 0.414 175.104 174.700 -0.017 0.000 0.928 255 T CA -0.571 61.527 62.100 -0.003 0.000 1.045 255 T CB 0.172 69.039 68.868 -0.003 0.000 0.902 255 T HN 0.472 nan 8.240 nan 0.000 0.500 256 K N 3.504 123.888 120.400 -0.027 0.000 2.401 256 K HA 0.224 4.545 4.320 0.002 0.000 0.278 256 K C 0.564 177.097 176.600 -0.111 0.000 1.018 256 K CA -0.116 56.143 56.287 -0.047 0.000 0.981 256 K CB 0.790 33.270 32.500 -0.034 0.000 0.933 256 K HN 0.546 nan 8.250 nan 0.000 0.477 257 L N 0.784 121.886 121.223 -0.201 0.000 2.902 257 L HA 0.232 4.573 4.340 0.002 0.000 0.254 257 L C 0.889 177.325 176.870 -0.723 0.000 1.115 257 L CA -0.108 54.464 54.840 -0.447 0.000 0.947 257 L CB 0.912 42.645 42.059 -0.543 0.000 1.369 257 L HN 0.927 nan 8.230 nan 0.000 0.538 258 G N -0.562 107.931 108.800 -0.512 0.000 2.335 258 G HA2 0.049 4.011 3.960 0.002 0.000 0.291 258 G HA3 0.049 4.011 3.960 0.002 0.000 0.291 258 G C -2.021 172.944 174.900 0.108 0.000 1.261 258 G CA -0.655 44.292 45.100 -0.255 0.000 0.871 258 G HN -0.093 nan 8.290 nan 0.000 0.491 259 D N -0.418 120.149 120.400 0.277 0.000 2.443 259 D HA 0.341 4.982 4.640 0.002 0.000 0.239 259 D C 2.002 178.526 176.300 0.374 0.000 1.136 259 D CA 0.911 55.092 54.000 0.301 0.000 0.879 259 D CB 1.181 42.177 40.800 0.327 0.000 1.195 259 D HN 0.546 nan 8.370 nan 0.000 0.443 260 S N 2.832 118.681 115.700 0.248 0.000 2.442 260 S HA -0.225 4.246 4.470 0.002 0.000 0.236 260 S C 1.881 176.580 174.600 0.165 0.000 1.007 260 S CA 0.389 58.703 58.200 0.191 0.000 0.965 260 S CB -0.510 62.760 63.200 0.117 0.000 0.773 260 S HN 0.633 nan 8.310 nan 0.000 0.504 261 F N 0.977 120.948 119.950 0.035 0.000 2.293 261 F HA 0.069 4.597 4.527 0.002 0.000 0.300 261 F C 1.527 177.097 175.800 -0.383 0.000 1.086 261 F CA 1.008 58.905 58.000 -0.172 0.000 1.375 261 F CB -0.033 38.836 39.000 -0.219 0.000 1.045 261 F HN 0.190 nan 8.300 nan 0.000 0.516 262 Y N -3.545 116.853 120.300 0.162 0.000 2.535 262 Y HA 0.106 4.657 4.550 0.002 0.000 0.266 262 Y C 0.718 176.440 175.900 -0.297 0.000 1.088 262 Y CA 0.407 58.459 58.100 -0.080 0.000 1.285 262 Y CB 0.044 38.455 38.460 -0.082 0.000 1.166 262 Y HN -0.047 nan 8.280 nan 0.000 0.525 263 Y N -0.885 119.490 120.300 0.125 0.000 2.610 263 Y HA 0.410 4.962 4.550 0.002 0.000 0.254 263 Y C 1.519 177.433 175.900 0.024 0.000 1.110 263 Y CA -0.207 57.931 58.100 0.064 0.000 1.238 263 Y CB 0.635 39.142 38.460 0.077 0.000 1.322 263 Y HN 0.098 nan 8.280 nan 0.000 0.547 264 G N 1.281 110.162 108.800 0.136 0.000 2.596 264 G HA2 -0.438 3.523 3.960 0.002 0.000 0.295 264 G HA3 -0.438 3.523 3.960 0.002 0.000 0.295 264 G C 0.916 175.873 174.900 0.095 0.000 1.240 264 G CA 0.798 45.938 45.100 0.066 0.000 0.985 264 G HN 0.252 nan 8.290 nan 0.000 0.555 265 K N 1.886 122.324 120.400 0.063 0.000 2.504 265 K HA 0.449 4.770 4.320 0.002 0.000 0.195 265 K C 1.385 178.019 176.600 0.057 0.000 1.036 265 K CA 1.828 58.146 56.287 0.052 0.000 0.984 265 K CB -0.318 32.203 32.500 0.034 0.000 0.788 265 K HN 1.984 nan 8.250 nan 0.000 0.488 266 G N -0.055 108.797 108.800 0.087 0.000 2.352 266 G HA2 -0.143 3.818 3.960 0.002 0.000 0.324 266 G HA3 -0.143 3.818 3.960 0.002 0.000 0.324 266 G C -1.851 173.096 174.900 0.078 0.000 1.249 266 G CA -0.669 44.477 45.100 0.077 0.000 1.053 266 G HN 0.086 nan 8.290 nan 0.000 0.492 267 L N 1.580 122.837 121.223 0.057 0.000 2.319 267 L HA 0.689 5.030 4.340 0.002 0.000 0.280 267 L C 1.186 178.078 176.870 0.038 0.000 1.099 267 L CA -0.602 54.268 54.840 0.050 0.000 0.828 267 L CB 0.404 42.488 42.059 0.041 0.000 1.150 267 L HN 0.854 nan 8.230 nan 0.000 0.442 268 I N 2.048 122.641 120.570 0.039 0.000 2.892 268 I HA 0.277 4.449 4.170 0.002 0.000 0.287 268 I C -0.102 176.036 176.117 0.035 0.000 1.205 268 I CA 0.053 61.378 61.300 0.040 0.000 1.409 268 I CB 0.394 38.424 38.000 0.050 0.000 1.367 268 I HN 0.756 nan 8.210 nan 0.000 0.597 269 N N 4.548 123.270 118.700 0.037 0.000 2.577 269 N HA 0.153 4.894 4.740 0.002 0.000 0.275 269 N C -0.119 175.414 175.510 0.039 0.000 1.091 269 N CA -0.607 52.462 53.050 0.033 0.000 0.843 269 N CB 1.890 40.394 38.487 0.028 0.000 1.295 269 N HN 0.674 nan 8.380 nan 0.000 0.530 270 V N 3.636 123.571 119.914 0.036 0.000 2.548 270 V HA -0.124 3.997 4.120 0.002 0.000 0.249 270 V C 2.151 178.262 176.094 0.028 0.000 1.055 270 V CA 2.073 64.395 62.300 0.037 0.000 1.065 270 V CB -0.256 31.587 31.823 0.034 0.000 0.681 270 V HN 0.779 nan 8.190 nan 0.000 0.462 271 Q N -0.275 119.537 119.800 0.020 0.000 2.050 271 Q HA -0.191 4.150 4.340 0.002 0.000 0.202 271 Q C 2.220 178.241 176.000 0.035 0.000 0.980 271 Q CA 2.209 58.024 55.803 0.019 0.000 0.840 271 Q CB -0.331 28.416 28.738 0.015 0.000 0.898 271 Q HN 0.713 nan 8.270 nan 0.000 0.424 272 A N 0.523 123.367 122.820 0.039 0.000 1.898 272 A HA -0.047 4.274 4.320 0.002 0.000 0.216 272 A C 2.244 179.871 177.584 0.072 0.000 1.181 272 A CA 1.505 53.571 52.037 0.049 0.000 0.620 272 A CB -0.870 18.153 19.000 0.040 0.000 0.819 272 A HN 0.541 nan 8.150 nan 0.000 0.442 273 A N -0.221 122.645 122.820 0.077 0.000 1.972 273 A HA 0.204 4.525 4.320 0.002 0.000 0.219 273 A C 2.347 180.032 177.584 0.168 0.000 1.169 273 A CA 1.819 53.927 52.037 0.118 0.000 0.635 273 A CB -0.760 18.305 19.000 0.109 0.000 0.810 273 A HN 1.035 nan 8.150 nan 0.000 0.446 274 A N -1.689 121.191 122.820 0.100 0.000 2.119 274 A HA 0.221 4.542 4.320 0.002 0.000 0.216 274 A C 0.901 178.578 177.584 0.155 0.000 1.152 274 A CA 0.914 52.991 52.037 0.067 0.000 0.708 274 A CB -0.320 18.637 19.000 -0.072 0.000 0.805 274 A HN 0.664 nan 8.150 nan 0.000 0.460 275 Q N 0.000 119.888 119.800 0.147 0.000 2.315 275 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 275 Q CA 0.000 55.902 55.803 0.165 0.000 1.022 275 Q CB 0.000 28.877 28.738 0.232 0.000 1.108 275 Q HN 0.000 nan 8.270 nan 0.000 0.481