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 1prc_1_H DATA FIRST_RESID 2 DATA SEQUENCE YHGALAQHLD IAQLVWYAQW LVIWTVVLLY LRREDRREGY PLVEPLGLVK DATA SEQUENCE LAPEDGQVYE LPYPKTFVLP HGGTVTVPRR RPETRELKLA QTDGFEGAPL DATA SEQUENCE QPTGNPLVDA VGPASYAERA EVVDATVDGK AKIVPLRVAT DFSIAEGDVD DATA SEQUENCE PRGLPVVAAD GVEAGTVTDL WVDRSEHYFR YLELSVAGSA RTALIPLGFC DATA SEQUENCE DVKKDKIVVT SILSEQFANV PRLQSRDQIT LREEDKVSAY YAGGLLYATP DATA SEQUENCE ERAESLL 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 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.820 175.900 -0.133 0.000 1.272 2 Y CA 0.000 58.024 58.100 -0.126 0.000 1.940 2 Y CB 0.000 38.433 38.460 -0.045 0.000 1.050 3 H N 0.863 120.029 119.070 0.159 0.000 2.646 3 H HA 0.448 5.004 4.556 0.000 0.000 0.325 3 H C 1.044 176.425 175.328 0.090 0.000 1.075 3 H CA 1.154 57.255 56.048 0.087 0.000 1.421 3 H CB 1.263 31.064 29.762 0.065 0.000 1.461 3 H HN 0.963 nan 8.280 nan 0.000 0.525 4 G N 2.187 111.097 108.800 0.184 0.000 2.258 4 G HA2 -0.274 3.686 3.960 0.000 0.000 0.233 4 G HA3 -0.274 3.686 3.960 0.000 0.000 0.233 4 G C 0.567 175.519 174.900 0.087 0.000 1.006 4 G CA -0.045 45.124 45.100 0.116 0.000 0.620 4 G HN 0.902 nan 8.290 nan 0.000 0.511 5 A N 0.387 123.268 122.820 0.102 0.000 2.511 5 A HA 0.697 5.017 4.320 0.000 0.000 0.242 5 A C 1.302 178.922 177.584 0.060 0.000 1.069 5 A CA 0.898 52.980 52.037 0.076 0.000 0.763 5 A CB 0.261 19.335 19.000 0.123 0.000 1.001 5 A HN 0.697 nan 8.150 nan 0.000 0.498 6 L N 1.094 122.346 121.223 0.049 0.000 2.670 6 L HA 0.349 4.690 4.340 0.000 0.000 0.177 6 L C 1.474 178.371 176.870 0.046 0.000 1.181 6 L CA 0.862 55.732 54.840 0.050 0.000 0.856 6 L CB -0.551 41.541 42.059 0.056 0.000 1.205 6 L HN 0.779 nan 8.230 nan 0.000 0.506 7 A N -0.625 122.224 122.820 0.050 0.000 2.624 7 A HA 0.307 4.628 4.320 0.000 0.000 0.267 7 A C 0.763 178.379 177.584 0.054 0.000 1.282 7 A CA -0.318 51.750 52.037 0.052 0.000 0.934 7 A CB 0.559 19.596 19.000 0.060 0.000 1.510 7 A HN 0.294 nan 8.150 nan 0.000 0.477 8 Q N -0.918 118.922 119.800 0.066 0.000 2.291 8 Q HA -0.077 4.263 4.340 0.000 0.000 0.205 8 Q C -0.032 176.031 176.000 0.104 0.000 0.970 8 Q CA 1.209 57.058 55.803 0.076 0.000 0.876 8 Q CB 0.115 28.900 28.738 0.079 0.000 0.935 8 Q HN 0.653 nan 8.270 nan 0.000 0.455 9 H N -0.749 118.341 119.070 0.032 0.000 2.901 9 H HA 0.385 4.941 4.556 0.000 0.000 0.227 9 H C -1.704 173.646 175.328 0.037 0.000 1.390 9 H CA -0.200 55.865 56.048 0.028 0.000 1.120 9 H CB 0.019 29.794 29.762 0.021 0.000 2.131 9 H HN 0.027 nan 8.280 nan 0.000 0.549 10 L N 2.464 123.719 121.223 0.052 0.000 2.482 10 L HA 0.310 4.650 4.340 0.000 0.000 0.263 10 L C -1.246 175.648 176.870 0.041 0.000 0.957 10 L CA -0.454 54.436 54.840 0.082 0.000 0.836 10 L CB 2.013 44.131 42.059 0.098 0.000 1.324 10 L HN 0.299 nan 8.230 nan 0.000 0.406 11 D N 3.707 124.140 120.400 0.055 0.000 2.523 11 D HA 0.323 4.963 4.640 0.000 0.000 0.236 11 D C 1.033 177.380 176.300 0.078 0.000 1.094 11 D CA -0.623 53.404 54.000 0.045 0.000 0.942 11 D CB 1.732 42.535 40.800 0.005 0.000 1.447 11 D HN 0.564 nan 8.370 nan 0.000 0.479 12 I N -2.252 118.360 120.570 0.071 0.000 2.756 12 I HA -0.055 4.115 4.170 0.000 0.000 0.262 12 I C 1.960 178.132 176.117 0.091 0.000 1.225 12 I CA 0.776 62.126 61.300 0.083 0.000 1.472 12 I CB -0.622 37.419 38.000 0.068 0.000 1.094 12 I HN 0.342 nan 8.210 nan 0.000 0.454 13 A N 0.943 123.806 122.820 0.073 0.000 2.014 13 A HA -0.119 4.201 4.320 0.000 0.000 0.218 13 A C 2.377 180.031 177.584 0.116 0.000 1.163 13 A CA 0.911 52.991 52.037 0.070 0.000 0.652 13 A CB -0.408 18.607 19.000 0.024 0.000 0.808 13 A HN 0.509 nan 8.150 nan 0.000 0.449 14 Q N -0.288 119.593 119.800 0.134 0.000 2.046 14 Q HA -0.092 4.248 4.340 0.000 0.000 0.200 14 Q C 2.065 178.294 176.000 0.383 0.000 0.975 14 Q CA 1.473 57.407 55.803 0.218 0.000 0.836 14 Q CB -0.296 28.602 28.738 0.266 0.000 0.896 14 Q HN 0.733 nan 8.270 nan 0.000 0.428 15 L N -0.157 121.276 121.223 0.350 0.000 2.083 15 L HA -0.152 4.188 4.340 0.000 0.000 0.209 15 L C 2.261 179.319 176.870 0.314 0.000 1.083 15 L CA 0.740 55.810 54.840 0.383 0.000 0.752 15 L CB -0.600 41.590 42.059 0.218 0.000 0.899 15 L HN 0.054 nan 8.230 nan 0.000 0.433 16 V N -1.441 118.599 119.914 0.211 0.000 2.970 16 V HA -0.202 3.918 4.120 0.000 0.000 0.260 16 V C 2.010 178.183 176.094 0.132 0.000 1.100 16 V CA 1.103 63.488 62.300 0.141 0.000 1.122 16 V CB -0.533 31.344 31.823 0.090 0.000 0.721 16 V HN 0.566 nan 8.190 nan 0.000 0.483 17 W N 0.277 121.547 121.300 -0.050 0.000 2.409 17 W HA -0.133 4.527 4.660 0.000 0.000 0.299 17 W C 2.251 178.689 176.519 -0.135 0.000 1.203 17 W CA 1.303 58.544 57.345 -0.173 0.000 1.298 17 W CB -0.326 28.980 29.460 -0.257 0.000 1.127 17 W HN 0.328 nan 8.180 nan 0.000 0.528 18 Y N 0.154 120.538 120.300 0.140 0.000 2.314 18 Y HA -0.022 4.528 4.550 0.000 0.000 0.293 18 Y C 2.531 178.447 175.900 0.027 0.000 1.129 18 Y CA 1.663 59.796 58.100 0.055 0.000 1.201 18 Y CB -1.439 37.103 38.460 0.136 0.000 0.999 18 Y HN 0.013 nan 8.280 nan 0.000 0.541 19 A N -0.252 122.679 122.820 0.184 0.000 1.930 19 A HA -0.244 4.076 4.320 0.000 0.000 0.217 19 A C 2.154 179.739 177.584 0.000 0.000 1.175 19 A CA 1.648 53.744 52.037 0.099 0.000 0.627 19 A CB -0.714 18.331 19.000 0.075 0.000 0.815 19 A HN 0.452 nan 8.150 nan 0.000 0.443 20 Q N -1.016 118.722 119.800 -0.103 0.000 2.061 20 Q HA -0.221 4.119 4.340 0.000 0.000 0.204 20 Q C 1.808 177.639 176.000 -0.282 0.000 0.984 20 Q CA 2.277 57.935 55.803 -0.242 0.000 0.846 20 Q CB -0.422 28.079 28.738 -0.395 0.000 0.902 20 Q HN 0.758 nan 8.270 nan 0.000 0.421 21 W N -0.179 120.933 121.300 -0.312 0.000 2.335 21 W HA -0.199 4.461 4.660 0.000 0.000 0.311 21 W C 2.042 178.488 176.519 -0.121 0.000 1.213 21 W CA 0.731 57.891 57.345 -0.307 0.000 1.274 21 W CB -0.397 28.850 29.460 -0.355 0.000 1.148 21 W HN 0.302 nan 8.180 nan 0.000 0.498 22 L N -0.160 121.207 121.223 0.240 0.000 2.042 22 L HA -0.198 4.142 4.340 0.000 0.000 0.210 22 L C 2.171 179.123 176.870 0.137 0.000 1.076 22 L CA 1.614 56.587 54.840 0.222 0.000 0.749 22 L CB -1.070 41.090 42.059 0.168 0.000 0.893 22 L HN -0.145 nan 8.230 nan 0.000 0.432 23 V N -0.452 119.488 119.914 0.043 0.000 2.343 23 V HA -0.307 3.813 4.120 0.000 0.000 0.247 23 V C 2.409 178.489 176.094 -0.023 0.000 1.051 23 V CA 2.089 64.389 62.300 0.001 0.000 1.036 23 V CB -0.265 31.531 31.823 -0.046 0.000 0.654 23 V HN 0.412 nan 8.190 nan 0.000 0.451 24 I N -1.444 119.060 120.570 -0.109 0.000 2.127 24 I HA -0.314 3.856 4.170 0.000 0.000 0.241 24 I C 2.336 178.379 176.117 -0.124 0.000 1.075 24 I CA 2.327 63.503 61.300 -0.207 0.000 1.334 24 I CB -0.348 37.405 38.000 -0.412 0.000 1.040 24 I HN 0.371 nan 8.210 nan 0.000 0.405 25 W N 0.560 121.934 121.300 0.123 0.000 2.374 25 W HA -0.195 4.465 4.660 0.000 0.000 0.288 25 W C 2.705 179.263 176.519 0.065 0.000 1.218 25 W CA 0.985 58.388 57.345 0.096 0.000 1.245 25 W CB -0.658 28.851 29.460 0.082 0.000 1.126 25 W HN 0.054 nan 8.180 nan 0.000 0.545 26 T N 0.168 114.881 114.554 0.265 0.000 2.708 26 T HA -0.193 4.157 4.350 0.000 0.000 0.266 26 T C 1.803 176.601 174.700 0.164 0.000 1.037 26 T CA 1.654 63.861 62.100 0.178 0.000 1.146 26 T CB -0.721 68.216 68.868 0.115 0.000 0.865 26 T HN -0.102 nan 8.240 nan 0.000 0.435 27 V N 0.761 120.755 119.914 0.134 0.000 2.307 27 V HA -0.099 4.021 4.120 0.000 0.000 0.245 27 V C 2.557 178.770 176.094 0.198 0.000 1.045 27 V CA 1.145 63.539 62.300 0.156 0.000 1.024 27 V CB -0.695 31.175 31.823 0.079 0.000 0.651 27 V HN 0.272 nan 8.190 nan 0.000 0.449 28 V N -0.502 119.510 119.914 0.164 0.000 2.255 28 V HA -0.251 3.869 4.120 0.000 0.000 0.247 28 V C 2.187 178.394 176.094 0.188 0.000 1.051 28 V CA 2.268 64.672 62.300 0.173 0.000 1.018 28 V CB -0.131 31.782 31.823 0.150 0.000 0.641 28 V HN 0.419 nan 8.190 nan 0.000 0.445 29 L N -1.313 120.052 121.223 0.238 0.000 1.993 29 L HA -0.099 4.241 4.340 0.000 0.000 0.206 29 L C 2.280 179.210 176.870 0.100 0.000 1.074 29 L CA 1.238 56.174 54.840 0.160 0.000 0.746 29 L CB -0.518 41.637 42.059 0.159 0.000 0.896 29 L HN 0.288 nan 8.230 nan 0.000 0.435 30 L N -1.826 119.470 121.223 0.121 0.000 2.240 30 L HA -0.147 4.193 4.340 0.000 0.000 0.211 30 L C 1.913 178.876 176.870 0.155 0.000 1.106 30 L CA 1.500 56.403 54.840 0.105 0.000 0.793 30 L CB -0.867 41.253 42.059 0.102 0.000 0.927 30 L HN 0.212 nan 8.230 nan 0.000 0.446 31 Y N -0.543 119.779 120.300 0.037 0.000 2.296 31 Y HA 0.071 4.622 4.550 0.000 0.000 0.271 31 Y C 2.203 178.115 175.900 0.019 0.000 1.102 31 Y CA 0.794 58.910 58.100 0.027 0.000 1.147 31 Y CB -0.475 38.001 38.460 0.027 0.000 1.070 31 Y HN -0.073 nan 8.280 nan 0.000 0.495 32 L N 0.436 121.574 121.223 -0.141 0.000 2.043 32 L HA -0.262 4.079 4.340 0.000 0.000 0.212 32 L C 2.553 179.327 176.870 -0.160 0.000 1.075 32 L CA 1.440 56.148 54.840 -0.220 0.000 0.752 32 L CB -0.639 41.397 42.059 -0.037 0.000 0.891 32 L HN 0.181 nan 8.230 nan 0.000 0.432 33 R N 0.313 120.771 120.500 -0.070 0.000 2.096 33 R HA -0.112 4.228 4.340 0.000 0.000 0.235 33 R C 2.386 178.603 176.300 -0.138 0.000 1.127 33 R CA 1.377 57.435 56.100 -0.069 0.000 0.968 33 R CB -0.551 29.742 30.300 -0.012 0.000 0.861 33 R HN 0.447 nan 8.270 nan 0.000 0.440 34 R N 0.326 120.738 120.500 -0.148 0.000 2.073 34 R HA -0.052 4.288 4.340 0.000 0.000 0.229 34 R C 2.065 178.239 176.300 -0.210 0.000 1.120 34 R CA 0.684 56.679 56.100 -0.175 0.000 0.967 34 R CB -0.084 30.144 30.300 -0.121 0.000 0.862 34 R HN 0.087 nan 8.270 nan 0.000 0.436 35 E N 1.025 121.065 120.200 -0.267 0.000 2.118 35 E HA -0.183 4.167 4.350 0.000 0.000 0.195 35 E C 1.332 177.838 176.600 -0.157 0.000 0.992 35 E CA 1.202 57.453 56.400 -0.248 0.000 0.804 35 E CB -0.228 29.237 29.700 -0.391 0.000 0.741 35 E HN 0.316 nan 8.360 nan 0.000 0.458 36 D N -0.066 120.243 120.400 -0.152 0.000 2.350 36 D HA -0.115 4.525 4.640 0.000 0.000 0.216 36 D C 1.020 177.266 176.300 -0.090 0.000 0.968 36 D CA 0.511 54.458 54.000 -0.087 0.000 0.894 36 D CB -0.122 40.643 40.800 -0.058 0.000 0.909 36 D HN 0.076 nan 8.370 nan 0.000 0.520 37 R N 0.247 120.611 120.500 -0.227 0.000 2.586 37 R HA 0.234 4.574 4.340 0.000 0.000 0.306 37 R C 1.574 177.806 176.300 -0.114 0.000 1.079 37 R CA -0.150 55.708 56.100 -0.404 0.000 1.083 37 R CB 0.351 30.147 30.300 -0.839 0.000 1.306 37 R HN 0.002 nan 8.270 nan 0.000 0.567 38 R N 0.342 120.832 120.500 -0.017 0.000 2.236 38 R HA 0.028 4.368 4.340 0.000 0.000 0.208 38 R C -0.070 176.294 176.300 0.107 0.000 1.036 38 R CA 0.818 56.941 56.100 0.039 0.000 1.001 38 R CB 0.311 30.634 30.300 0.038 0.000 0.896 38 R HN 0.176 nan 8.270 nan 0.000 0.464 39 E N -0.425 119.865 120.200 0.151 0.000 2.222 39 E HA 0.303 4.653 4.350 0.000 0.000 0.267 39 E C 0.205 176.910 176.600 0.176 0.000 0.884 39 E CA -0.248 56.237 56.400 0.141 0.000 0.764 39 E CB 2.007 31.766 29.700 0.098 0.000 1.169 39 E HN 0.205 nan 8.360 nan 0.000 0.413 40 G N 2.004 110.859 108.800 0.092 0.000 2.195 40 G HA2 -0.277 3.683 3.960 0.000 0.000 0.246 40 G HA3 -0.277 3.683 3.960 0.000 0.000 0.246 40 G C -0.346 174.462 174.900 -0.154 0.000 0.984 40 G CA -0.021 45.059 45.100 -0.034 0.000 0.633 40 G HN 0.452 nan 8.290 nan 0.000 0.525 41 Y N 1.677 121.973 120.300 -0.008 0.000 2.420 41 Y HA 0.600 5.150 4.550 0.000 0.000 0.334 41 Y C -1.645 174.245 175.900 -0.015 0.000 1.094 41 Y CA -2.006 56.085 58.100 -0.015 0.000 1.126 41 Y CB 1.655 40.104 38.460 -0.019 0.000 1.217 41 Y HN 0.033 nan 8.280 nan 0.000 0.462 42 P HA 0.216 nan 4.420 nan 0.000 0.279 42 P C -0.473 176.801 177.300 -0.043 0.000 1.252 42 P CA -0.508 62.659 63.100 0.112 0.000 0.811 42 P CB 0.978 32.718 31.700 0.067 0.000 1.035 43 L N 0.459 121.625 121.223 -0.095 0.000 2.473 43 L HA 0.151 4.491 4.340 0.000 0.000 0.280 43 L C 0.951 177.765 176.870 -0.095 0.000 1.266 43 L CA 0.052 54.791 54.840 -0.167 0.000 0.824 43 L CB -0.127 41.853 42.059 -0.132 0.000 1.091 43 L HN 0.254 nan 8.230 nan 0.000 0.534 44 V N -0.761 119.095 119.914 -0.098 0.000 2.769 44 V HA 0.775 4.895 4.120 0.000 0.000 0.312 44 V C -0.607 175.453 176.094 -0.056 0.000 1.061 44 V CA -0.289 61.970 62.300 -0.067 0.000 0.931 44 V CB 2.056 33.840 31.823 -0.066 0.000 1.010 44 V HN 0.965 nan 8.190 nan 0.000 0.433 45 E N 1.990 122.165 120.200 -0.041 0.000 2.357 45 E HA 0.303 4.653 4.350 0.000 0.000 0.275 45 E C -2.909 173.677 176.600 -0.024 0.000 1.208 45 E CA -0.977 55.404 56.400 -0.032 0.000 0.929 45 E CB 0.786 30.469 29.700 -0.028 0.000 1.283 45 E HN 0.880 nan 8.360 nan 0.000 0.411 46 P HA 0.087 nan 4.420 nan 0.000 0.269 46 P C -1.004 176.288 177.300 -0.013 0.000 1.205 46 P CA 0.026 63.118 63.100 -0.014 0.000 0.780 46 P CB 0.328 32.022 31.700 -0.011 0.000 0.858 47 L N 0.264 121.480 121.223 -0.012 0.000 2.322 47 L HA 0.641 4.981 4.340 0.000 0.000 0.269 47 L C 1.160 178.025 176.870 -0.008 0.000 1.012 47 L CA -0.061 54.773 54.840 -0.011 0.000 0.815 47 L CB 1.427 43.480 42.059 -0.010 0.000 1.295 47 L HN 0.649 nan 8.230 nan 0.000 0.438 48 G N 0.629 109.424 108.800 -0.008 0.000 2.509 48 G HA2 0.411 4.371 3.960 0.000 0.000 0.269 48 G HA3 0.411 4.371 3.960 0.000 0.000 0.269 48 G C 0.681 175.578 174.900 -0.006 0.000 1.416 48 G CA -0.430 44.666 45.100 -0.006 0.000 1.052 48 G HN 0.529 nan 8.290 nan 0.000 0.542 49 L N -1.054 120.166 121.223 -0.005 0.000 2.013 49 L HA 0.034 4.374 4.340 0.000 0.000 0.204 49 L C 2.757 179.624 176.870 -0.004 0.000 1.081 49 L CA 0.493 55.331 54.840 -0.004 0.000 0.751 49 L CB -0.779 41.278 42.059 -0.003 0.000 0.901 49 L HN 0.255 nan 8.230 nan 0.000 0.440 50 V N -0.424 119.488 119.914 -0.004 0.000 3.380 50 V HA -0.107 4.013 4.120 0.000 0.000 0.268 50 V C 1.346 177.437 176.094 -0.005 0.000 1.168 50 V CA 0.499 62.797 62.300 -0.004 0.000 1.156 50 V CB -0.792 31.029 31.823 -0.003 0.000 0.785 50 V HN 0.291 nan 8.190 nan 0.000 0.487 51 K N 1.331 121.728 120.400 -0.006 0.000 2.034 51 K HA -0.006 4.314 4.320 0.000 0.000 0.225 51 K C 0.967 177.561 176.600 -0.009 0.000 1.190 51 K CA -0.013 56.269 56.287 -0.008 0.000 1.152 51 K CB -0.083 32.412 32.500 -0.008 0.000 1.300 51 K HN 0.326 nan 8.250 nan 0.000 0.268 52 L N 3.366 124.584 121.223 -0.009 0.000 2.316 52 L HA 0.301 4.641 4.340 0.000 0.000 0.207 52 L C 0.481 177.343 176.870 -0.013 0.000 1.070 52 L CA 0.795 55.630 54.840 -0.009 0.000 0.820 52 L CB -0.321 41.734 42.059 -0.007 0.000 0.992 52 L HN 0.496 nan 8.230 nan 0.000 0.466 53 A N 1.581 124.393 122.820 -0.013 0.000 2.617 53 A HA 0.032 4.352 4.320 0.000 0.000 0.232 53 A C -1.914 175.655 177.584 -0.026 0.000 1.027 53 A CA -0.061 51.965 52.037 -0.018 0.000 0.806 53 A CB -1.587 17.403 19.000 -0.017 0.000 0.908 53 A HN 0.423 nan 8.150 nan 0.000 0.484 54 P HA 0.304 nan 4.420 nan 0.000 0.271 54 P C -0.508 176.754 177.300 -0.063 0.000 1.218 54 P CA -0.114 62.956 63.100 -0.050 0.000 0.780 54 P CB 0.598 32.264 31.700 -0.057 0.000 0.901 55 E N 1.061 121.214 120.200 -0.079 0.000 2.073 55 E HA 0.063 4.413 4.350 0.000 0.000 0.269 55 E C 0.197 176.702 176.600 -0.157 0.000 0.917 55 E CA -0.307 56.041 56.400 -0.087 0.000 0.757 55 E CB 0.503 30.169 29.700 -0.058 0.000 1.111 55 E HN 0.321 nan 8.360 nan 0.000 0.410 56 D N 2.933 123.222 120.400 -0.185 0.000 2.472 56 D HA -0.262 4.378 4.640 0.000 0.000 0.194 56 D C 1.801 177.744 176.300 -0.595 0.000 1.023 56 D CA 2.213 55.996 54.000 -0.362 0.000 0.869 56 D CB -0.170 40.524 40.800 -0.176 0.000 0.997 56 D HN 0.693 nan 8.370 nan 0.000 0.463 57 G N -0.502 108.135 108.800 -0.273 0.000 2.516 57 G HA2 -0.301 3.659 3.960 0.000 0.000 0.221 57 G HA3 -0.301 3.659 3.960 0.000 0.000 0.221 57 G C 1.299 176.121 174.900 -0.130 0.000 1.107 57 G CA 0.734 45.758 45.100 -0.127 0.000 0.747 57 G HN 0.365 nan 8.290 nan 0.000 0.567 58 Q N -0.422 119.283 119.800 -0.158 0.000 2.311 58 Q HA 0.052 4.392 4.340 0.000 0.000 0.203 58 Q C 2.640 178.570 176.000 -0.116 0.000 0.954 58 Q CA 0.666 56.415 55.803 -0.090 0.000 0.885 58 Q CB 0.083 28.784 28.738 -0.061 0.000 0.963 58 Q HN 0.479 nan 8.270 nan 0.000 0.471 59 V N -0.126 119.652 119.914 -0.227 0.000 2.426 59 V HA -0.192 3.928 4.120 0.000 0.000 0.242 59 V C 1.717 177.748 176.094 -0.105 0.000 1.036 59 V CA 1.270 63.452 62.300 -0.197 0.000 1.044 59 V CB -0.572 31.079 31.823 -0.286 0.000 0.688 59 V HN 0.245 nan 8.190 nan 0.000 0.462 60 Y N 1.819 122.080 120.300 -0.064 0.000 2.256 60 Y HA -0.217 4.333 4.550 0.000 0.000 0.288 60 Y C 2.567 178.411 175.900 -0.093 0.000 1.155 60 Y CA 1.221 59.278 58.100 -0.073 0.000 1.203 60 Y CB -0.971 37.461 38.460 -0.047 0.000 0.980 60 Y HN 0.552 nan 8.280 nan 0.000 0.530 61 E N 0.340 120.567 120.200 0.044 0.000 2.358 61 E HA -0.030 4.320 4.350 0.000 0.000 0.195 61 E C 0.159 176.684 176.600 -0.124 0.000 1.010 61 E CA 0.307 56.682 56.400 -0.041 0.000 0.856 61 E CB -0.210 29.454 29.700 -0.061 0.000 0.795 61 E HN 0.348 nan 8.360 nan 0.000 0.504 62 L N 2.044 123.194 121.223 -0.122 0.000 2.360 62 L HA 0.444 4.784 4.340 0.000 0.000 0.271 62 L C -1.976 174.783 176.870 -0.184 0.000 1.057 62 L CA -2.579 52.165 54.840 -0.159 0.000 0.803 62 L CB 0.943 42.928 42.059 -0.124 0.000 1.207 62 L HN 0.003 nan 8.230 nan 0.000 0.445 63 P HA 0.157 nan 4.420 nan 0.000 0.293 63 P C -1.194 175.958 177.300 -0.248 0.000 1.304 63 P CA -0.464 62.532 63.100 -0.173 0.000 0.767 63 P CB 0.507 32.161 31.700 -0.076 0.000 1.247 64 Y N -0.298 120.005 120.300 0.005 0.000 2.336 64 Y HA 0.178 4.728 4.550 0.000 0.000 0.331 64 Y C -1.199 174.690 175.900 -0.018 0.000 1.211 64 Y CA -1.502 56.597 58.100 -0.000 0.000 1.346 64 Y CB -0.633 37.829 38.460 0.003 0.000 1.271 64 Y HN 0.258 nan 8.280 nan 0.000 0.538 65 P HA -0.027 nan 4.420 nan 0.000 0.264 65 P C -0.961 176.362 177.300 0.037 0.000 1.183 65 P CA 0.137 63.282 63.100 0.075 0.000 0.763 65 P CB 0.565 32.309 31.700 0.073 0.000 0.807 66 K N 1.541 121.912 120.400 -0.050 0.000 2.292 66 K HA 0.436 4.756 4.320 0.000 0.000 0.257 66 K C -0.754 175.706 176.600 -0.233 0.000 0.940 66 K CA -0.429 55.750 56.287 -0.179 0.000 0.811 66 K CB 1.132 33.460 32.500 -0.286 0.000 1.120 66 K HN 0.316 nan 8.250 nan 0.000 0.428 67 T N 3.692 118.109 114.554 -0.229 0.000 2.779 67 T HA 0.407 4.757 4.350 0.000 0.000 0.280 67 T C -0.864 173.733 174.700 -0.172 0.000 0.987 67 T CA -0.423 61.591 62.100 -0.144 0.000 0.966 67 T CB 0.236 69.081 68.868 -0.038 0.000 0.933 67 T HN 0.240 nan 8.240 nan 0.000 0.442 68 F N 2.658 122.624 119.950 0.027 0.000 2.404 68 F HA 0.437 4.964 4.527 0.000 0.000 0.354 68 F C 0.539 176.350 175.800 0.018 0.000 1.122 68 F CA -1.137 56.876 58.000 0.023 0.000 1.080 68 F CB 1.215 40.230 39.000 0.025 0.000 1.131 68 F HN 0.316 nan 8.300 nan 0.000 0.471 69 V N 6.122 126.152 119.914 0.192 0.000 2.385 69 V HA 0.475 4.595 4.120 0.000 0.000 0.269 69 V C -0.274 175.878 176.094 0.096 0.000 1.043 69 V CA -0.672 61.697 62.300 0.115 0.000 0.906 69 V CB 0.224 32.086 31.823 0.065 0.000 0.995 69 V HN 0.615 nan 8.190 nan 0.000 0.467 70 L N 7.549 128.817 121.223 0.076 0.000 2.439 70 L HA 0.384 4.724 4.340 0.000 0.000 0.269 70 L C -0.765 176.093 176.870 -0.020 0.000 1.179 70 L CA -1.466 53.397 54.840 0.037 0.000 0.828 70 L CB 0.176 42.265 42.059 0.050 0.000 1.106 70 L HN 0.433 nan 8.230 nan 0.000 0.467 71 P HA -0.179 nan 4.420 nan 0.000 0.215 71 P C 0.722 177.767 177.300 -0.426 0.000 1.153 71 P CA 1.576 64.511 63.100 -0.275 0.000 0.853 71 P CB 0.047 31.518 31.700 -0.382 0.000 0.788 72 H N -0.636 118.449 119.070 0.025 0.000 2.503 72 H HA 0.465 5.021 4.556 0.000 0.000 0.296 72 H C 0.839 176.183 175.328 0.026 0.000 1.097 72 H CA 0.362 56.424 56.048 0.025 0.000 1.055 72 H CB -0.201 29.575 29.762 0.023 0.000 1.580 72 H HN 0.190 nan 8.280 nan 0.000 0.546 73 G N -0.097 108.747 108.800 0.072 0.000 2.785 73 G HA2 0.204 4.164 3.960 0.000 0.000 0.686 73 G HA3 0.204 4.164 3.960 0.000 0.000 0.686 73 G C 0.082 175.020 174.900 0.064 0.000 1.155 73 G CA -0.327 44.810 45.100 0.062 0.000 0.760 73 G HN 0.866 nan 8.290 nan 0.000 0.624 74 G N -0.672 108.160 108.800 0.054 0.000 2.434 74 G HA2 0.592 4.552 3.960 0.000 0.000 0.671 74 G HA3 0.592 4.552 3.960 0.000 0.000 0.671 74 G C 0.090 175.028 174.900 0.063 0.000 1.280 74 G CA 0.719 45.853 45.100 0.056 0.000 0.975 74 G HN 3.089 nan 8.290 nan 0.000 0.510 75 T N -3.673 110.924 114.554 0.071 0.000 2.816 75 T HA 0.821 5.171 4.350 0.000 0.000 0.299 75 T C -1.161 173.603 174.700 0.106 0.000 1.230 75 T CA -0.167 61.988 62.100 0.092 0.000 1.007 75 T CB 2.110 71.022 68.868 0.075 0.000 1.289 75 T HN 1.847 nan 8.240 nan 0.000 0.508 76 V N 1.047 121.051 119.914 0.151 0.000 2.733 76 V HA 0.653 4.773 4.120 0.000 0.000 0.306 76 V C -0.426 175.770 176.094 0.169 0.000 1.084 76 V CA -0.672 61.729 62.300 0.168 0.000 0.905 76 V CB 2.291 34.239 31.823 0.210 0.000 1.010 76 V HN 1.197 nan 8.190 nan 0.000 0.424 77 T N 4.179 118.802 114.554 0.115 0.000 2.829 77 T HA 0.752 5.102 4.350 0.000 0.000 0.280 77 T C -0.555 174.196 174.700 0.086 0.000 0.999 77 T CA -0.502 61.641 62.100 0.071 0.000 0.983 77 T CB 1.653 70.548 68.868 0.044 0.000 0.968 77 T HN 0.879 nan 8.240 nan 0.000 0.446 78 V N 1.475 121.425 119.914 0.060 0.000 2.925 78 V HA 0.858 4.978 4.120 0.000 0.000 0.311 78 V C -2.978 173.136 176.094 0.032 0.000 1.104 78 V CA -2.891 59.453 62.300 0.075 0.000 0.954 78 V CB 2.206 34.111 31.823 0.137 0.000 1.022 78 V HN 0.593 nan 8.190 nan 0.000 0.427 79 P HA 0.590 nan 4.420 nan 0.000 0.278 79 P C -1.144 176.187 177.300 0.052 0.000 1.258 79 P CA -0.433 62.701 63.100 0.056 0.000 0.811 79 P CB 1.207 32.937 31.700 0.049 0.000 1.063 80 R N -0.738 119.797 120.500 0.058 0.000 2.734 80 R HA 0.471 4.811 4.340 0.000 0.000 0.271 80 R C -0.804 175.521 176.300 0.043 0.000 1.021 80 R CA -1.095 55.034 56.100 0.047 0.000 0.893 80 R CB 1.064 31.394 30.300 0.050 0.000 1.244 80 R HN 0.206 nan 8.270 nan 0.000 0.464 81 R N 1.576 122.096 120.500 0.032 0.000 2.446 81 R HA 0.064 4.404 4.340 0.000 0.000 0.325 81 R C -0.197 176.117 176.300 0.023 0.000 0.997 81 R CA 0.403 56.517 56.100 0.024 0.000 1.010 81 R CB 0.391 30.701 30.300 0.017 0.000 0.946 81 R HN 0.432 nan 8.270 nan 0.000 0.422 82 R N 3.914 124.426 120.500 0.019 0.000 2.639 82 R HA 0.233 4.573 4.340 0.000 0.000 0.273 82 R C -2.205 174.097 176.300 0.003 0.000 1.732 82 R CA -1.387 54.723 56.100 0.017 0.000 1.586 82 R CB 0.842 31.157 30.300 0.026 0.000 1.263 82 R HN 0.449 nan 8.270 nan 0.000 0.615 83 P HA 0.120 nan 4.420 nan 0.000 0.277 83 P C -0.876 176.416 177.300 -0.013 0.000 1.240 83 P CA -0.245 62.848 63.100 -0.011 0.000 0.798 83 P CB 0.936 32.630 31.700 -0.010 0.000 0.979 84 E N 0.944 121.129 120.200 -0.025 0.000 2.001 84 E HA 0.070 4.420 4.350 0.000 0.000 0.279 84 E C 0.975 177.559 176.600 -0.027 0.000 1.045 84 E CA 0.021 56.401 56.400 -0.032 0.000 0.833 84 E CB 0.763 30.432 29.700 -0.052 0.000 1.077 84 E HN 0.535 nan 8.360 nan 0.000 0.397 85 T N 0.916 115.461 114.554 -0.015 0.000 2.701 85 T HA -0.185 4.165 4.350 0.000 0.000 0.263 85 T C 1.269 175.962 174.700 -0.011 0.000 1.040 85 T CA 0.236 62.331 62.100 -0.008 0.000 1.147 85 T CB -0.014 68.855 68.868 0.003 0.000 0.865 85 T HN 0.363 nan 8.240 nan 0.000 0.426 86 R N 2.402 122.895 120.500 -0.011 0.000 2.481 86 R HA -0.051 4.289 4.340 0.000 0.000 0.291 86 R C -0.046 176.240 176.300 -0.023 0.000 0.934 86 R CA 0.207 56.300 56.100 -0.012 0.000 1.116 86 R CB -0.046 30.244 30.300 -0.017 0.000 0.895 86 R HN 0.564 nan 8.270 nan 0.000 0.410 87 E N 4.126 124.318 120.200 -0.014 0.000 2.384 87 E HA 0.058 4.408 4.350 0.000 0.000 0.266 87 E C -0.727 175.858 176.600 -0.025 0.000 1.012 87 E CA -0.200 56.189 56.400 -0.018 0.000 0.901 87 E CB 0.598 30.291 29.700 -0.011 0.000 0.967 87 E HN 0.457 nan 8.360 nan 0.000 0.435 88 L N 5.090 126.294 121.223 -0.032 0.000 2.287 88 L HA 0.317 4.658 4.340 0.000 0.000 0.287 88 L C 0.343 177.192 176.870 -0.035 0.000 1.022 88 L CA -0.649 54.167 54.840 -0.039 0.000 0.814 88 L CB 1.336 43.368 42.059 -0.046 0.000 1.217 88 L HN 0.403 nan 8.230 nan 0.000 0.420 89 K N 5.466 125.843 120.400 -0.038 0.000 2.408 89 K HA 0.356 4.676 4.320 0.000 0.000 0.231 89 K C -0.903 175.667 176.600 -0.050 0.000 1.261 89 K CA 0.176 56.437 56.287 -0.042 0.000 1.193 89 K CB -0.213 32.260 32.500 -0.047 0.000 1.431 89 K HN 0.467 nan 8.250 nan 0.000 0.243 90 L N 0.319 121.518 121.223 -0.039 0.000 2.466 90 L HA 0.581 4.921 4.340 0.000 0.000 0.258 90 L C -1.070 175.784 176.870 -0.026 0.000 0.973 90 L CA -0.897 53.923 54.840 -0.034 0.000 0.826 90 L CB 2.196 44.237 42.059 -0.030 0.000 1.372 90 L HN 0.238 nan 8.230 nan 0.000 0.409 91 A N 1.641 124.449 122.820 -0.020 0.000 2.414 91 A HA 0.639 4.959 4.320 0.000 0.000 0.306 91 A C -1.114 176.465 177.584 -0.008 0.000 1.054 91 A CA -0.607 51.422 52.037 -0.014 0.000 0.724 91 A CB 1.719 20.711 19.000 -0.013 0.000 1.267 91 A HN 0.669 nan 8.150 nan 0.000 0.418 92 Q N 0.913 120.709 119.800 -0.006 0.000 2.304 92 Q HA 0.311 4.651 4.340 0.000 0.000 0.260 92 Q C 0.536 176.541 176.000 0.007 0.000 0.965 92 Q CA 0.283 56.086 55.803 -0.000 0.000 0.898 92 Q CB 0.442 29.179 28.738 -0.002 0.000 1.196 92 Q HN 0.776 nan 8.270 nan 0.000 0.402 93 T N -0.969 113.593 114.554 0.013 0.000 3.113 93 T HA 0.049 4.399 4.350 0.000 0.000 0.256 93 T C 0.092 174.809 174.700 0.029 0.000 1.131 93 T CA 0.633 62.745 62.100 0.020 0.000 1.074 93 T CB 0.163 69.044 68.868 0.022 0.000 0.944 93 T HN 0.744 nan 8.240 nan 0.000 0.516 94 D N -1.760 118.663 120.400 0.037 0.000 2.792 94 D HA 0.305 4.945 4.640 0.000 0.000 0.335 94 D C 0.908 177.246 176.300 0.064 0.000 1.353 94 D CA -0.007 54.024 54.000 0.052 0.000 0.839 94 D CB 0.940 41.783 40.800 0.073 0.000 1.396 94 D HN 0.037 nan 8.370 nan 0.000 0.479 95 G N 0.166 109.012 108.800 0.076 0.000 2.394 95 G HA2 -0.047 3.913 3.960 0.000 0.000 0.215 95 G HA3 -0.047 3.913 3.960 0.000 0.000 0.215 95 G C 0.977 175.969 174.900 0.153 0.000 1.165 95 G CA -0.037 45.113 45.100 0.082 0.000 0.784 95 G HN 0.448 nan 8.290 nan 0.000 0.535 96 F N 2.378 122.325 119.950 -0.005 0.000 2.604 96 F HA -0.097 4.430 4.527 0.000 0.000 0.390 96 F C 2.133 177.929 175.800 -0.007 0.000 1.053 96 F CA 0.304 58.301 58.000 -0.005 0.000 1.256 96 F CB 0.783 39.780 39.000 -0.004 0.000 0.996 96 F HN 0.492 nan 8.300 nan 0.000 0.564 97 E N 3.200 123.515 120.200 0.192 0.000 2.265 97 E HA -0.088 4.262 4.350 0.000 0.000 0.196 97 E C 1.298 177.702 176.600 -0.327 0.000 0.996 97 E CA 0.977 57.338 56.400 -0.065 0.000 0.832 97 E CB -0.159 29.529 29.700 -0.019 0.000 0.756 97 E HN 0.751 nan 8.360 nan 0.000 0.491 98 G N 0.652 108.929 108.800 -0.871 0.000 3.805 98 G HA2 0.498 4.458 3.960 0.000 0.000 0.290 98 G HA3 0.498 4.458 3.960 0.000 0.000 0.290 98 G C 0.058 174.652 174.900 -0.511 0.000 1.077 98 G CA 0.022 44.657 45.100 -0.775 0.000 0.852 98 G HN 0.376 nan 8.290 nan 0.000 0.531 99 A N 1.097 123.762 122.820 -0.259 0.000 2.304 99 A HA 0.779 5.099 4.320 0.000 0.000 0.271 99 A C -1.572 175.978 177.584 -0.056 0.000 1.091 99 A CA -1.015 50.989 52.037 -0.055 0.000 0.812 99 A CB 0.687 19.720 19.000 0.055 0.000 1.056 99 A HN 0.243 nan 8.150 nan 0.000 0.489 100 P HA 0.511 nan 4.420 nan 0.000 0.279 100 P C -0.893 176.403 177.300 -0.007 0.000 1.282 100 P CA -0.280 62.808 63.100 -0.019 0.000 0.788 100 P CB 0.457 32.156 31.700 -0.002 0.000 1.139 101 L N -0.649 120.573 121.223 -0.001 0.000 2.319 101 L HA 0.547 4.887 4.340 0.000 0.000 0.267 101 L C 0.340 177.221 176.870 0.019 0.000 1.011 101 L CA -0.731 54.110 54.840 0.002 0.000 0.818 101 L CB 1.598 43.654 42.059 -0.006 0.000 1.316 101 L HN 0.376 nan 8.230 nan 0.000 0.432 102 Q N 1.799 121.605 119.800 0.010 0.000 2.356 102 Q HA 0.460 4.801 4.340 0.000 0.000 0.270 102 Q C -2.587 173.401 176.000 -0.021 0.000 1.058 102 Q CA -1.906 53.904 55.803 0.013 0.000 0.802 102 Q CB 2.872 31.616 28.738 0.010 0.000 1.303 102 Q HN 0.206 nan 8.270 nan 0.000 0.444 103 P HA -0.015 nan 4.420 nan 0.000 0.268 103 P C 0.105 177.345 177.300 -0.099 0.000 1.205 103 P CA 0.201 63.228 63.100 -0.122 0.000 0.771 103 P CB 0.914 32.438 31.700 -0.294 0.000 0.858 104 T N -0.625 113.877 114.554 -0.086 0.000 3.022 104 T HA 0.317 4.667 4.350 0.000 0.000 0.250 104 T C 0.923 175.579 174.700 -0.072 0.000 1.060 104 T CA 0.555 62.616 62.100 -0.065 0.000 1.013 104 T CB -0.152 68.689 68.868 -0.045 0.000 0.982 104 T HN 0.410 nan 8.240 nan 0.000 0.508 105 G N 1.354 110.096 108.800 -0.096 0.000 3.302 105 G HA2 0.415 4.375 3.960 0.000 0.000 0.170 105 G HA3 0.415 4.375 3.960 0.000 0.000 0.170 105 G C -1.070 173.754 174.900 -0.127 0.000 1.119 105 G CA -0.685 44.361 45.100 -0.090 0.000 0.826 105 G HN 0.290 nan 8.290 nan 0.000 0.646 106 N N 1.636 120.267 118.700 -0.116 0.000 2.558 106 N HA 0.299 5.040 4.740 0.000 0.000 0.233 106 N C -1.321 174.083 175.510 -0.178 0.000 1.038 106 N CA -2.306 50.660 53.050 -0.141 0.000 0.934 106 N CB 1.733 40.171 38.487 -0.082 0.000 1.175 106 N HN -0.038 nan 8.380 nan 0.000 0.512 107 P HA -0.197 nan 4.420 nan 0.000 0.218 107 P C 1.398 178.585 177.300 -0.189 0.000 1.146 107 P CA 1.118 64.006 63.100 -0.352 0.000 0.820 107 P CB 0.486 31.649 31.700 -0.894 0.000 0.778 108 L N -1.265 119.845 121.223 -0.188 0.000 2.072 108 L HA -0.092 4.248 4.340 0.000 0.000 0.205 108 L C 2.669 179.541 176.870 0.004 0.000 1.079 108 L CA 1.210 55.934 54.840 -0.194 0.000 0.752 108 L CB -0.964 40.850 42.059 -0.409 0.000 0.906 108 L HN -0.129 nan 8.230 nan 0.000 0.436 109 V N -0.411 119.517 119.914 0.023 0.000 2.323 109 V HA -0.213 3.907 4.120 0.000 0.000 0.244 109 V C 1.851 177.974 176.094 0.048 0.000 1.041 109 V CA 1.618 63.958 62.300 0.067 0.000 1.025 109 V CB -0.470 31.372 31.823 0.031 0.000 0.656 109 V HN 0.397 nan 8.190 nan 0.000 0.451 110 D N 0.516 120.917 120.400 0.002 0.000 2.350 110 D HA 0.088 4.728 4.640 0.000 0.000 0.216 110 D C 1.289 177.611 176.300 0.037 0.000 0.968 110 D CA 1.020 55.023 54.000 0.005 0.000 0.894 110 D CB -0.295 40.480 40.800 -0.041 0.000 0.909 110 D HN 0.472 nan 8.370 nan 0.000 0.520 111 A N -0.043 122.813 122.820 0.060 0.000 2.416 111 A HA -0.096 4.224 4.320 0.000 0.000 0.293 111 A C 0.457 178.045 177.584 0.006 0.000 1.452 111 A CA 0.718 52.815 52.037 0.099 0.000 0.738 111 A CB -2.176 17.012 19.000 0.314 0.000 1.123 111 A HN 0.349 nan 8.150 nan 0.000 0.389 112 V N -2.301 117.614 119.914 0.001 0.000 2.960 112 V HA 1.004 5.124 4.120 0.000 0.000 0.315 112 V C 1.377 177.524 176.094 0.088 0.000 1.087 112 V CA 0.083 62.383 62.300 0.000 0.000 0.982 112 V CB 1.180 32.986 31.823 -0.029 0.000 1.039 112 V HN 2.665 nan 8.190 nan 0.000 0.437 113 G N 2.973 111.821 108.800 0.080 0.000 2.574 113 G HA2 -0.202 3.758 3.960 0.000 0.000 0.282 113 G HA3 -0.202 3.758 3.960 0.000 0.000 0.282 113 G C -1.045 173.905 174.900 0.084 0.000 1.257 113 G CA 0.323 45.491 45.100 0.114 0.000 0.956 113 G HN 0.908 nan 8.290 nan 0.000 0.560 114 P HA -0.008 nan 4.420 nan 0.000 0.221 114 P C 1.274 178.615 177.300 0.067 0.000 1.141 114 P CA 2.539 65.655 63.100 0.027 0.000 0.794 114 P CB -0.301 31.371 31.700 -0.046 0.000 0.764 115 A N -1.237 121.643 122.820 0.099 0.000 2.337 115 A HA 0.229 4.549 4.320 0.000 0.000 0.227 115 A C 0.905 178.558 177.584 0.114 0.000 1.259 115 A CA -0.022 52.066 52.037 0.084 0.000 0.870 115 A CB -0.479 18.556 19.000 0.058 0.000 0.927 115 A HN 0.091 nan 8.150 nan 0.000 0.497 116 S N 0.335 116.079 115.700 0.074 0.000 2.580 116 S HA 0.522 4.992 4.470 0.000 0.000 0.274 116 S C -0.351 174.277 174.600 0.048 0.000 1.329 116 S CA -0.243 57.951 58.200 -0.009 0.000 1.036 116 S CB 0.269 63.430 63.200 -0.065 0.000 0.919 116 S HN 0.530 nan 8.310 nan 0.000 0.515 117 Y N -0.429 119.892 120.300 0.035 0.000 2.598 117 Y HA 0.877 5.427 4.550 0.000 0.000 0.340 117 Y C -0.166 175.751 175.900 0.029 0.000 1.038 117 Y CA -1.816 56.306 58.100 0.038 0.000 1.100 117 Y CB 0.303 38.787 38.460 0.040 0.000 1.281 117 Y HN 0.629 nan 8.280 nan 0.000 0.488 118 A N 0.768 123.673 122.820 0.140 0.000 2.264 118 A HA 0.465 4.785 4.320 0.000 0.000 0.304 118 A C -0.346 177.352 177.584 0.189 0.000 1.100 118 A CA -0.915 51.169 52.037 0.079 0.000 0.839 118 A CB 0.275 19.332 19.000 0.094 0.000 1.121 118 A HN 0.735 nan 8.150 nan 0.000 0.496 119 E N 2.113 122.379 120.200 0.109 0.000 1.856 119 E HA 0.125 4.475 4.350 0.000 0.000 0.263 119 E C -0.252 176.417 176.600 0.113 0.000 1.137 119 E CA -0.031 56.456 56.400 0.145 0.000 1.007 119 E CB 0.034 29.788 29.700 0.089 0.000 1.117 119 E HN 0.435 nan 8.360 nan 0.000 0.438 120 R N 0.593 121.171 120.500 0.130 0.000 2.637 120 R HA 0.419 4.760 4.340 0.000 0.000 0.269 120 R C 0.402 176.743 176.300 0.069 0.000 1.089 120 R CA -0.474 55.679 56.100 0.088 0.000 1.177 120 R CB 0.696 31.047 30.300 0.085 0.000 1.091 120 R HN 0.332 nan 8.270 nan 0.000 0.540 121 A N 1.467 124.320 122.820 0.054 0.000 2.498 121 A HA -0.010 4.310 4.320 0.000 0.000 0.239 121 A C 0.279 177.884 177.584 0.035 0.000 1.068 121 A CA -0.051 52.013 52.037 0.045 0.000 0.766 121 A CB 0.193 19.219 19.000 0.043 0.000 1.003 121 A HN 0.637 nan 8.150 nan 0.000 0.497 122 E N 1.183 121.401 120.200 0.029 0.000 2.515 122 E HA 0.191 4.541 4.350 0.000 0.000 0.315 122 E C -0.160 176.450 176.600 0.017 0.000 1.523 122 E CA 0.113 56.523 56.400 0.016 0.000 1.704 122 E CB -0.459 29.246 29.700 0.009 0.000 1.395 122 E HN 0.559 nan 8.360 nan 0.000 0.490 123 V N -2.373 117.554 119.914 0.022 0.000 2.914 123 V HA 0.479 4.599 4.120 0.000 0.000 0.314 123 V C 0.078 176.186 176.094 0.023 0.000 1.084 123 V CA -1.011 61.302 62.300 0.022 0.000 0.963 123 V CB 2.085 33.924 31.823 0.027 0.000 1.025 123 V HN -0.108 nan 8.190 nan 0.000 0.432 124 V N 2.969 122.893 119.914 0.018 0.000 2.614 124 V HA 0.228 4.348 4.120 0.000 0.000 0.291 124 V C 0.334 176.439 176.094 0.020 0.000 1.049 124 V CA 0.251 62.564 62.300 0.022 0.000 1.038 124 V CB 1.002 32.833 31.823 0.013 0.000 0.980 124 V HN 1.108 nan 8.190 nan 0.000 0.481 125 D N 3.501 123.923 120.400 0.037 0.000 2.350 125 D HA 0.484 5.124 4.640 0.000 0.000 0.249 125 D C 0.064 176.373 176.300 0.014 0.000 1.119 125 D CA 0.158 54.181 54.000 0.040 0.000 0.886 125 D CB 1.504 42.341 40.800 0.061 0.000 1.195 125 D HN 0.743 nan 8.370 nan 0.000 0.437 126 A N 2.486 125.302 122.820 -0.007 0.000 2.299 126 A HA 0.678 4.998 4.320 0.000 0.000 0.332 126 A C 0.437 178.022 177.584 0.003 0.000 1.131 126 A CA -0.498 51.489 52.037 -0.083 0.000 0.844 126 A CB 0.685 19.474 19.000 -0.351 0.000 1.251 126 A HN 0.654 nan 8.150 nan 0.000 0.486 127 T N -1.653 112.898 114.554 -0.005 0.000 2.754 127 T HA 0.283 4.633 4.350 0.000 0.000 0.286 127 T C 1.112 175.902 174.700 0.149 0.000 0.997 127 T CA 0.202 62.342 62.100 0.066 0.000 0.982 127 T CB 0.811 69.716 68.868 0.061 0.000 1.027 127 T HN 1.182 nan 8.240 nan 0.000 0.529 128 V N 0.291 120.304 119.914 0.166 0.000 2.759 128 V HA -0.105 4.015 4.120 0.000 0.000 0.256 128 V C 1.846 178.085 176.094 0.241 0.000 1.080 128 V CA 2.035 64.458 62.300 0.205 0.000 1.101 128 V CB -1.033 30.855 31.823 0.109 0.000 0.698 128 V HN 0.859 nan 8.190 nan 0.000 0.477 129 D N 0.267 120.759 120.400 0.153 0.000 2.224 129 D HA 0.102 4.742 4.640 0.000 0.000 0.205 129 D C 1.751 178.101 176.300 0.084 0.000 0.965 129 D CA 1.458 55.523 54.000 0.108 0.000 0.852 129 D CB 0.110 40.949 40.800 0.066 0.000 0.947 129 D HN 0.667 nan 8.370 nan 0.000 0.494 130 G N -0.085 108.713 108.800 -0.003 0.000 2.179 130 G HA2 -0.254 3.706 3.960 0.000 0.000 0.220 130 G HA3 -0.254 3.706 3.960 0.000 0.000 0.220 130 G C 0.370 175.169 174.900 -0.168 0.000 0.990 130 G CA 0.007 44.978 45.100 -0.214 0.000 0.646 130 G HN 0.328 nan 8.290 nan 0.000 0.517 131 K N 0.610 120.963 120.400 -0.079 0.000 2.102 131 K HA 0.687 5.007 4.320 0.000 0.000 0.244 131 K C 0.844 177.409 176.600 -0.059 0.000 1.021 131 K CA -0.015 56.243 56.287 -0.050 0.000 0.913 131 K CB 0.836 33.331 32.500 -0.009 0.000 1.062 131 K HN 0.532 nan 8.250 nan 0.000 0.485 132 A N 1.471 124.266 122.820 -0.041 0.000 2.488 132 A HA 0.014 4.334 4.320 0.000 0.000 0.249 132 A C 1.017 178.592 177.584 -0.015 0.000 1.083 132 A CA 0.053 52.074 52.037 -0.027 0.000 0.768 132 A CB 0.349 19.338 19.000 -0.018 0.000 1.017 132 A HN 0.864 nan 8.150 nan 0.000 0.496 133 K N 1.820 122.225 120.400 0.008 0.000 2.031 133 K HA 0.059 4.379 4.320 0.000 0.000 0.205 133 K C -0.090 176.521 176.600 0.018 0.000 1.049 133 K CA 1.062 57.360 56.287 0.019 0.000 0.939 133 K CB -0.087 32.442 32.500 0.049 0.000 0.717 133 K HN 0.777 nan 8.250 nan 0.000 0.438 134 I N 2.575 123.196 120.570 0.085 0.000 2.390 134 I HA 0.174 4.344 4.170 0.000 0.000 0.283 134 I C -0.664 175.579 176.117 0.210 0.000 1.016 134 I CA -0.964 60.443 61.300 0.179 0.000 1.151 134 I CB 1.636 39.817 38.000 0.301 0.000 1.293 134 I HN -0.135 nan 8.210 nan 0.000 0.458 135 V N 4.229 124.135 119.914 -0.014 0.000 3.130 135 V HA 0.749 4.869 4.120 0.000 0.000 0.310 135 V C -2.863 172.769 176.094 -0.770 0.000 1.158 135 V CA -2.451 59.595 62.300 -0.424 0.000 1.029 135 V CB 2.030 33.669 31.823 -0.306 0.000 1.057 135 V HN 0.328 nan 8.190 nan 0.000 0.436 136 P HA 0.341 nan 4.420 nan 0.000 0.274 136 P C 0.986 178.005 177.300 -0.467 0.000 1.237 136 P CA -0.311 62.071 63.100 -1.197 0.000 0.793 136 P CB 1.077 32.111 31.700 -1.111 0.000 0.977 137 L N 0.737 121.825 121.223 -0.226 0.000 2.083 137 L HA -0.160 4.180 4.340 0.000 0.000 0.209 137 L C 2.742 179.568 176.870 -0.073 0.000 1.083 137 L CA 1.484 56.290 54.840 -0.057 0.000 0.752 137 L CB -0.473 41.615 42.059 0.049 0.000 0.899 137 L HN 0.440 nan 8.230 nan 0.000 0.433 138 R N -0.882 119.548 120.500 -0.117 0.000 2.153 138 R HA -0.221 4.119 4.340 0.000 0.000 0.252 138 R C 1.992 178.238 176.300 -0.090 0.000 1.158 138 R CA 1.728 57.772 56.100 -0.092 0.000 0.975 138 R CB -0.225 29.999 30.300 -0.127 0.000 0.871 138 R HN 0.252 nan 8.270 nan 0.000 0.450 139 V N -0.860 118.973 119.914 -0.136 0.000 2.788 139 V HA 0.134 4.254 4.120 0.000 0.000 0.241 139 V C 0.796 176.857 176.094 -0.055 0.000 1.083 139 V CA 0.865 63.100 62.300 -0.108 0.000 1.103 139 V CB 0.526 32.247 31.823 -0.170 0.000 0.800 139 V HN 0.247 nan 8.190 nan 0.000 0.476 140 A N 0.089 122.876 122.820 -0.055 0.000 3.063 140 A HA 0.206 4.526 4.320 0.000 0.000 0.263 140 A C 1.558 179.233 177.584 0.152 0.000 1.736 140 A CA 0.613 52.690 52.037 0.067 0.000 1.408 140 A CB -0.471 18.516 19.000 -0.021 0.000 1.108 140 A HN 0.293 nan 8.150 nan 0.000 0.621 141 T N 0.653 115.253 114.554 0.077 0.000 2.897 141 T HA -0.138 4.212 4.350 0.000 0.000 0.271 141 T C 1.369 176.091 174.700 0.036 0.000 1.084 141 T CA 2.044 64.173 62.100 0.048 0.000 1.123 141 T CB -0.441 68.435 68.868 0.014 0.000 0.865 141 T HN 0.804 nan 8.240 nan 0.000 0.496 142 D N -0.421 119.998 120.400 0.033 0.000 2.317 142 D HA 0.030 4.670 4.640 0.000 0.000 0.211 142 D C 0.319 176.423 176.300 -0.327 0.000 0.966 142 D CA 0.240 54.147 54.000 -0.156 0.000 0.876 142 D CB -0.475 40.188 40.800 -0.228 0.000 0.927 142 D HN 0.397 nan 8.370 nan 0.000 0.519 143 F N 1.151 121.056 119.950 -0.075 0.000 2.377 143 F HA 0.448 4.975 4.527 0.000 0.000 0.328 143 F C 1.112 176.911 175.800 -0.001 0.000 1.094 143 F CA -0.530 57.423 58.000 -0.079 0.000 1.093 143 F CB 1.453 40.381 39.000 -0.120 0.000 1.214 143 F HN -0.172 nan 8.300 nan 0.000 0.518 144 S N 1.107 116.932 115.700 0.207 0.000 2.638 144 S HA 0.665 5.135 4.470 0.000 0.000 0.274 144 S C -1.066 173.708 174.600 0.291 0.000 1.157 144 S CA -1.054 57.262 58.200 0.194 0.000 0.826 144 S CB 1.320 64.575 63.200 0.092 0.000 1.139 144 S HN 0.437 nan 8.310 nan 0.000 0.474 145 I N 1.941 122.654 120.570 0.238 0.000 2.371 145 I HA 0.446 4.616 4.170 0.000 0.000 0.290 145 I C 1.027 177.238 176.117 0.157 0.000 1.028 145 I CA -0.586 60.856 61.300 0.237 0.000 1.345 145 I CB 1.076 39.122 38.000 0.077 0.000 1.407 145 I HN 0.954 nan 8.210 nan 0.000 0.501 146 A N 6.058 128.980 122.820 0.171 0.000 2.547 146 A HA -0.013 4.307 4.320 0.000 0.000 0.233 146 A C 0.479 178.106 177.584 0.071 0.000 1.067 146 A CA -0.062 52.041 52.037 0.110 0.000 0.763 146 A CB 0.029 19.098 19.000 0.116 0.000 1.007 146 A HN 0.789 nan 8.150 nan 0.000 0.506 147 E N 0.058 120.290 120.200 0.053 0.000 2.493 147 E HA 0.290 4.640 4.350 0.000 0.000 0.255 147 E C 1.251 177.871 176.600 0.034 0.000 0.999 147 E CA 1.232 57.654 56.400 0.037 0.000 0.934 147 E CB -0.010 29.707 29.700 0.028 0.000 0.940 147 E HN 1.270 nan 8.360 nan 0.000 0.473 148 G N 3.972 112.788 108.800 0.026 0.000 2.213 148 G HA2 -0.187 3.773 3.960 0.000 0.000 0.226 148 G HA3 -0.187 3.773 3.960 0.000 0.000 0.226 148 G C 0.103 175.014 174.900 0.019 0.000 0.992 148 G CA -0.002 45.111 45.100 0.021 0.000 0.632 148 G HN 0.580 nan 8.290 nan 0.000 0.511 149 D N -0.150 120.264 120.400 0.023 0.000 2.437 149 D HA 0.557 5.197 4.640 0.000 0.000 0.259 149 D C 0.805 177.101 176.300 -0.008 0.000 1.118 149 D CA -0.319 53.689 54.000 0.012 0.000 1.017 149 D CB 1.688 42.504 40.800 0.027 0.000 1.120 149 D HN 0.084 nan 8.370 nan 0.000 0.541 150 V N 1.322 121.220 119.914 -0.026 0.000 2.637 150 V HA 0.007 4.127 4.120 0.000 0.000 0.296 150 V C 0.313 176.368 176.094 -0.064 0.000 1.046 150 V CA 0.041 62.318 62.300 -0.039 0.000 1.066 150 V CB 1.174 32.973 31.823 -0.041 0.000 0.968 150 V HN 0.410 nan 8.190 nan 0.000 0.483 151 D N 6.801 127.169 120.400 -0.054 0.000 2.485 151 D HA 0.291 4.931 4.640 0.000 0.000 0.221 151 D C -1.343 174.918 176.300 -0.065 0.000 1.112 151 D CA -2.062 51.899 54.000 -0.066 0.000 0.911 151 D CB 1.592 42.369 40.800 -0.038 0.000 1.019 151 D HN 0.299 nan 8.370 nan 0.000 0.516 152 P HA -0.023 nan 4.420 nan 0.000 0.242 152 P C 0.208 177.477 177.300 -0.053 0.000 1.197 152 P CA 0.014 63.071 63.100 -0.072 0.000 0.765 152 P CB 0.185 31.828 31.700 -0.094 0.000 0.936 153 R N 0.412 120.882 120.500 -0.050 0.000 2.404 153 R HA 0.316 4.656 4.340 0.000 0.000 0.315 153 R C 1.337 177.624 176.300 -0.023 0.000 1.032 153 R CA 1.027 57.110 56.100 -0.030 0.000 0.992 153 R CB -0.532 29.753 30.300 -0.025 0.000 0.959 153 R HN 0.251 nan 8.270 nan 0.000 0.428 154 G N 2.523 111.311 108.800 -0.019 0.000 2.218 154 G HA2 -0.243 3.717 3.960 0.000 0.000 0.216 154 G HA3 -0.243 3.717 3.960 0.000 0.000 0.216 154 G C 0.107 174.993 174.900 -0.023 0.000 0.994 154 G CA -0.528 44.561 45.100 -0.018 0.000 0.637 154 G HN 0.428 nan 8.290 nan 0.000 0.505 155 L N 2.299 123.506 121.223 -0.028 0.000 2.439 155 L HA 0.542 4.882 4.340 0.000 0.000 0.261 155 L C -1.709 175.138 176.870 -0.037 0.000 1.153 155 L CA -2.177 52.645 54.840 -0.030 0.000 0.808 155 L CB 0.546 42.587 42.059 -0.031 0.000 1.126 155 L HN -0.027 nan 8.230 nan 0.000 0.460 156 P HA 0.177 nan 4.420 nan 0.000 0.284 156 P C -0.937 176.325 177.300 -0.064 0.000 1.253 156 P CA -0.368 62.700 63.100 -0.054 0.000 0.800 156 P CB 1.420 33.093 31.700 -0.045 0.000 0.961 157 V N 3.794 123.646 119.914 -0.104 0.000 2.383 157 V HA 0.196 4.316 4.120 0.000 0.000 0.275 157 V C 0.384 176.397 176.094 -0.134 0.000 1.036 157 V CA -0.510 61.713 62.300 -0.127 0.000 0.889 157 V CB 1.435 33.128 31.823 -0.217 0.000 0.985 157 V HN 0.256 nan 8.190 nan 0.000 0.459 158 V N 4.836 124.715 119.914 -0.058 0.000 2.370 158 V HA 0.717 4.837 4.120 0.000 0.000 0.283 158 V C 0.636 176.756 176.094 0.044 0.000 1.023 158 V CA -0.407 61.880 62.300 -0.021 0.000 0.857 158 V CB 1.270 33.092 31.823 -0.003 0.000 0.985 158 V HN 0.991 nan 8.190 nan 0.000 0.443 159 A N 4.052 126.919 122.820 0.079 0.000 2.250 159 A HA 0.756 5.076 4.320 0.000 0.000 0.283 159 A C 1.555 179.231 177.584 0.153 0.000 1.206 159 A CA 0.300 52.462 52.037 0.209 0.000 0.840 159 A CB 0.302 19.517 19.000 0.357 0.000 1.220 159 A HN 1.221 nan 8.150 nan 0.000 0.505 160 A N -0.537 122.380 122.820 0.162 0.000 2.168 160 A HA 0.002 4.322 4.320 0.000 0.000 0.215 160 A C 1.096 178.729 177.584 0.081 0.000 1.152 160 A CA 1.567 53.668 52.037 0.106 0.000 0.716 160 A CB -0.706 18.350 19.000 0.092 0.000 0.794 160 A HN 0.772 nan 8.150 nan 0.000 0.465 161 D N -1.457 118.995 120.400 0.087 0.000 2.363 161 D HA 0.201 4.841 4.640 0.000 0.000 0.226 161 D C 1.260 177.590 176.300 0.049 0.000 1.020 161 D CA 0.854 54.891 54.000 0.063 0.000 0.892 161 D CB -0.703 40.133 40.800 0.061 0.000 0.900 161 D HN 0.663 nan 8.370 nan 0.000 0.531 162 G N -0.633 108.198 108.800 0.052 0.000 2.179 162 G HA2 -0.269 3.691 3.960 0.000 0.000 0.260 162 G HA3 -0.269 3.691 3.960 0.000 0.000 0.260 162 G C 0.168 175.084 174.900 0.027 0.000 0.977 162 G CA 0.276 45.398 45.100 0.037 0.000 0.641 162 G HN 0.400 nan 8.290 nan 0.000 0.533 163 V N 1.092 121.024 119.914 0.031 0.000 2.509 163 V HA 0.353 4.473 4.120 0.000 0.000 0.284 163 V C 0.943 177.031 176.094 -0.009 0.000 1.047 163 V CA -0.678 61.631 62.300 0.016 0.000 0.952 163 V CB 1.737 33.577 31.823 0.028 0.000 0.988 163 V HN 0.384 nan 8.190 nan 0.000 0.469 164 E N 2.183 122.368 120.200 -0.025 0.000 2.480 164 E HA 0.160 4.510 4.350 0.000 0.000 0.258 164 E C 0.556 177.101 176.600 -0.092 0.000 0.984 164 E CA 0.391 56.757 56.400 -0.057 0.000 0.930 164 E CB 0.995 30.666 29.700 -0.049 0.000 0.936 164 E HN 0.828 nan 8.360 nan 0.000 0.466 165 A N 3.417 126.127 122.820 -0.184 0.000 2.343 165 A HA 0.420 4.740 4.320 0.000 0.000 0.223 165 A C 0.607 178.010 177.584 -0.301 0.000 1.214 165 A CA 0.706 52.569 52.037 -0.291 0.000 0.900 165 A CB 0.689 19.329 19.000 -0.601 0.000 0.942 165 A HN 0.700 nan 8.150 nan 0.000 0.507 166 G N -1.508 107.155 108.800 -0.228 0.000 2.337 166 G HA2 0.454 4.414 3.960 0.000 0.000 0.298 166 G HA3 0.454 4.414 3.960 0.000 0.000 0.298 166 G C -0.806 174.019 174.900 -0.125 0.000 1.335 166 G CA 0.034 45.036 45.100 -0.163 0.000 0.875 166 G HN 0.804 nan 8.290 nan 0.000 0.579 167 T N -1.653 112.852 114.554 -0.081 0.000 2.848 167 T HA 0.634 4.984 4.350 0.000 0.000 0.285 167 T C 0.030 174.707 174.700 -0.037 0.000 0.995 167 T CA -0.643 61.422 62.100 -0.057 0.000 0.970 167 T CB 1.749 70.593 68.868 -0.040 0.000 0.976 167 T HN 1.098 nan 8.240 nan 0.000 0.441 168 V N 3.552 123.447 119.914 -0.032 0.000 2.557 168 V HA 0.094 4.214 4.120 0.000 0.000 0.301 168 V C 1.305 177.401 176.094 0.004 0.000 1.026 168 V CA 0.492 62.787 62.300 -0.009 0.000 1.137 168 V CB 0.556 32.368 31.823 -0.017 0.000 0.917 168 V HN 1.196 nan 8.190 nan 0.000 0.484 169 T N 2.333 116.905 114.554 0.030 0.000 2.978 169 T HA 0.148 4.498 4.350 0.000 0.000 0.248 169 T C 0.169 174.900 174.700 0.052 0.000 1.018 169 T CA 0.482 62.605 62.100 0.038 0.000 1.026 169 T CB 0.122 69.019 68.868 0.047 0.000 1.032 169 T HN 0.860 nan 8.240 nan 0.000 0.485 170 D N -1.058 119.395 120.400 0.088 0.000 2.779 170 D HA 0.498 5.138 4.640 0.000 0.000 0.331 170 D C -2.044 174.354 176.300 0.164 0.000 1.331 170 D CA -0.535 53.524 54.000 0.099 0.000 0.866 170 D CB 0.931 41.786 40.800 0.092 0.000 1.409 170 D HN -0.071 nan 8.370 nan 0.000 0.486 171 L N 0.285 121.608 121.223 0.166 0.000 2.370 171 L HA 0.608 4.948 4.340 0.000 0.000 0.266 171 L C -1.046 176.100 176.870 0.461 0.000 1.002 171 L CA -0.502 54.490 54.840 0.253 0.000 0.818 171 L CB 1.782 43.810 42.059 -0.051 0.000 1.325 171 L HN 0.303 nan 8.230 nan 0.000 0.418 172 W N 2.450 123.872 121.300 0.204 0.000 2.329 172 W HA 0.671 5.331 4.660 0.000 0.000 0.312 172 W C -0.153 176.511 176.519 0.241 0.000 1.054 172 W CA -0.747 56.721 57.345 0.205 0.000 1.245 172 W CB 1.396 30.981 29.460 0.209 0.000 1.255 172 W HN 0.145 nan 8.180 nan 0.000 0.436 173 V N 4.295 124.329 119.914 0.200 0.000 2.743 173 V HA 0.332 4.452 4.120 0.000 0.000 0.301 173 V C -0.429 175.585 176.094 -0.135 0.000 1.057 173 V CA -0.425 61.805 62.300 -0.118 0.000 1.006 173 V CB 1.688 33.179 31.823 -0.553 0.000 1.024 173 V HN 0.414 nan 8.190 nan 0.000 0.473 174 D N 4.454 124.764 120.400 -0.151 0.000 2.412 174 D HA 0.286 4.926 4.640 0.000 0.000 0.224 174 D C 0.949 177.133 176.300 -0.194 0.000 1.093 174 D CA -0.297 53.671 54.000 -0.054 0.000 0.850 174 D CB 1.034 41.880 40.800 0.077 0.000 1.046 174 D HN 0.536 nan 8.370 nan 0.000 0.507 175 R N 2.019 122.375 120.500 -0.240 0.000 2.280 175 R HA -0.037 4.303 4.340 0.000 0.000 0.207 175 R C 1.517 177.889 176.300 0.120 0.000 1.043 175 R CA 0.262 56.213 56.100 -0.248 0.000 1.006 175 R CB 0.190 30.415 30.300 -0.126 0.000 0.885 175 R HN 0.234 nan 8.270 nan 0.000 0.467 176 S N 0.171 115.932 115.700 0.102 0.000 2.470 176 S HA 0.034 4.504 4.470 0.000 0.000 0.222 176 S C 0.994 175.686 174.600 0.153 0.000 1.024 176 S CA 0.476 58.758 58.200 0.138 0.000 0.931 176 S CB 0.408 63.658 63.200 0.084 0.000 0.791 176 S HN 0.289 nan 8.310 nan 0.000 0.513 177 E N -0.305 119.992 120.200 0.163 0.000 2.759 177 E HA 0.153 4.503 4.350 0.000 0.000 0.220 177 E C -1.023 175.707 176.600 0.217 0.000 0.974 177 E CA -0.203 56.265 56.400 0.113 0.000 1.148 177 E CB 0.506 30.227 29.700 0.036 0.000 1.059 177 E HN 0.381 nan 8.360 nan 0.000 0.493 178 H N -0.115 118.981 119.070 0.044 0.000 2.591 178 H HA -0.240 4.316 4.556 0.000 0.000 0.325 178 H C -1.459 173.875 175.328 0.010 0.000 1.096 178 H CA 0.856 56.926 56.048 0.038 0.000 1.108 178 H CB -2.102 27.736 29.762 0.128 0.000 1.590 178 H HN 0.300 nan 8.280 nan 0.000 0.399 179 Y N 0.284 120.494 120.300 -0.148 0.000 2.441 179 Y HA 0.426 4.976 4.550 0.000 0.000 0.334 179 Y C -1.127 174.653 175.900 -0.200 0.000 1.061 179 Y CA -1.686 56.330 58.100 -0.139 0.000 1.032 179 Y CB 0.859 39.304 38.460 -0.026 0.000 1.266 179 Y HN 0.059 nan 8.280 nan 0.000 0.441 180 F N 5.601 125.369 119.950 -0.304 0.000 2.456 180 F HA 0.395 4.922 4.527 0.000 0.000 0.358 180 F C 1.208 176.843 175.800 -0.274 0.000 1.095 180 F CA 0.314 58.189 58.000 -0.209 0.000 1.216 180 F CB 1.055 39.944 39.000 -0.185 0.000 1.125 180 F HN 0.561 nan 8.300 nan 0.000 0.549 181 R N 1.710 122.282 120.500 0.120 0.000 2.342 181 R HA 0.216 4.556 4.340 0.000 0.000 0.204 181 R C -0.942 175.094 176.300 -0.440 0.000 0.882 181 R CA 0.112 56.138 56.100 -0.124 0.000 1.041 181 R CB 0.546 30.804 30.300 -0.069 0.000 1.188 181 R HN 0.583 nan 8.270 nan 0.000 0.598 182 Y N -0.170 120.206 120.300 0.126 0.000 2.588 182 Y HA 0.469 5.019 4.550 0.000 0.000 0.343 182 Y C -0.563 175.377 175.900 0.067 0.000 1.065 182 Y CA -1.246 56.867 58.100 0.023 0.000 1.038 182 Y CB 1.653 40.015 38.460 -0.162 0.000 1.297 182 Y HN -0.275 nan 8.280 nan 0.000 0.467 183 L N 1.727 123.056 121.223 0.176 0.000 2.325 183 L HA 0.523 4.863 4.340 0.000 0.000 0.278 183 L C -0.457 176.476 176.870 0.105 0.000 1.023 183 L CA -0.682 54.232 54.840 0.124 0.000 0.811 183 L CB 2.001 44.087 42.059 0.045 0.000 1.249 183 L HN 0.671 nan 8.230 nan 0.000 0.431 184 E N 3.796 124.091 120.200 0.158 0.000 2.171 184 E HA 0.629 4.979 4.350 0.000 0.000 0.271 184 E C -1.459 175.199 176.600 0.096 0.000 0.916 184 E CA -0.669 55.814 56.400 0.138 0.000 0.774 184 E CB 1.778 31.683 29.700 0.341 0.000 1.128 184 E HN 0.513 nan 8.360 nan 0.000 0.403 185 L N 0.695 121.958 121.223 0.066 0.000 2.350 185 L HA 0.707 5.047 4.340 0.000 0.000 0.260 185 L C -0.678 176.207 176.870 0.025 0.000 1.015 185 L CA -0.969 53.890 54.840 0.031 0.000 0.821 185 L CB 2.120 44.172 42.059 -0.012 0.000 1.370 185 L HN 0.352 nan 8.230 nan 0.000 0.416 186 S N 0.955 116.657 115.700 0.002 0.000 2.442 186 S HA 0.614 5.084 4.470 0.000 0.000 0.297 186 S C -0.349 174.234 174.600 -0.027 0.000 1.131 186 S CA -0.513 57.686 58.200 -0.001 0.000 1.092 186 S CB 1.079 64.278 63.200 -0.002 0.000 0.998 186 S HN 0.487 nan 8.310 nan 0.000 0.478 187 V N 4.838 124.744 119.914 -0.014 0.000 2.530 187 V HA 0.460 4.580 4.120 0.000 0.000 0.282 187 V C 0.922 177.002 176.094 -0.024 0.000 1.048 187 V CA -0.669 61.616 62.300 -0.024 0.000 0.997 187 V CB 0.676 32.512 31.823 0.022 0.000 0.987 187 V HN 1.039 nan 8.190 nan 0.000 0.477 188 A N 3.992 126.787 122.820 -0.042 0.000 2.520 188 A HA 0.506 4.826 4.320 0.000 0.000 0.245 188 A C 1.416 178.993 177.584 -0.012 0.000 1.072 188 A CA 0.402 52.420 52.037 -0.031 0.000 0.761 188 A CB -0.436 18.539 19.000 -0.042 0.000 1.004 188 A HN 2.210 nan 8.150 nan 0.000 0.499 189 G N 2.023 110.817 108.800 -0.009 0.000 2.356 189 G HA2 -0.035 3.925 3.960 0.000 0.000 0.296 189 G HA3 -0.035 3.925 3.960 0.000 0.000 0.296 189 G C 0.250 175.150 174.900 0.000 0.000 1.022 189 G CA 0.720 45.818 45.100 -0.003 0.000 0.961 189 G HN 1.379 nan 8.290 nan 0.000 0.510 190 S N -2.167 113.532 115.700 -0.001 0.000 2.688 190 S HA 0.809 5.279 4.470 0.000 0.000 0.275 190 S C 0.968 175.567 174.600 -0.002 0.000 1.175 190 S CA 0.029 58.229 58.200 0.000 0.000 0.818 190 S CB 1.435 64.638 63.200 0.005 0.000 1.157 190 S HN 1.253 nan 8.310 nan 0.000 0.482 191 A N 0.560 123.378 122.820 -0.004 0.000 1.924 191 A HA 0.216 4.536 4.320 0.000 0.000 0.211 191 A C 1.027 178.610 177.584 -0.003 0.000 1.198 191 A CA 0.365 52.399 52.037 -0.004 0.000 0.657 191 A CB -0.376 18.620 19.000 -0.007 0.000 0.852 191 A HN 0.758 nan 8.150 nan 0.000 0.454 192 R N 0.144 120.640 120.500 -0.006 0.000 2.783 192 R HA 0.475 4.815 4.340 0.000 0.000 0.276 192 R C -0.355 175.947 176.300 0.003 0.000 1.223 192 R CA 0.397 56.493 56.100 -0.007 0.000 1.173 192 R CB -0.325 29.963 30.300 -0.021 0.000 1.157 192 R HN 0.222 nan 8.270 nan 0.000 0.600 193 T N -3.493 111.063 114.554 0.003 0.000 2.912 193 T HA 0.750 5.100 4.350 0.000 0.000 0.299 193 T C -0.800 173.900 174.700 0.001 0.000 1.052 193 T CA -0.845 61.265 62.100 0.017 0.000 0.996 193 T CB 1.972 70.862 68.868 0.038 0.000 1.070 193 T HN 0.829 nan 8.240 nan 0.000 0.465 194 A N 2.401 125.238 122.820 0.027 0.000 2.386 194 A HA 0.911 5.231 4.320 0.000 0.000 0.308 194 A C -0.971 176.620 177.584 0.012 0.000 1.128 194 A CA -1.083 50.966 52.037 0.020 0.000 0.789 194 A CB 1.316 20.391 19.000 0.126 0.000 1.325 194 A HN 0.913 nan 8.150 nan 0.000 0.437 195 L N 0.792 121.992 121.223 -0.039 0.000 2.333 195 L HA 0.721 5.061 4.340 0.000 0.000 0.269 195 L C -0.832 176.104 176.870 0.109 0.000 1.010 195 L CA -0.661 54.120 54.840 -0.098 0.000 0.818 195 L CB 1.873 43.675 42.059 -0.428 0.000 1.306 195 L HN 0.760 nan 8.230 nan 0.000 0.430 196 I N 3.237 123.853 120.570 0.077 0.000 2.586 196 I HA 0.420 4.590 4.170 0.000 0.000 0.288 196 I C -2.575 173.545 176.117 0.005 0.000 1.147 196 I CA -1.843 59.359 61.300 -0.163 0.000 1.047 196 I CB 2.909 40.707 38.000 -0.337 0.000 1.244 196 I HN 0.276 nan 8.210 nan 0.000 0.429 197 P HA 0.082 nan 4.420 nan 0.000 0.266 197 P C 0.716 177.999 177.300 -0.028 0.000 1.195 197 P CA 0.042 63.113 63.100 -0.048 0.000 0.768 197 P CB 0.892 32.662 31.700 0.117 0.000 0.838 198 L N 2.449 123.589 121.223 -0.139 0.000 2.187 198 L HA -0.150 4.190 4.340 0.000 0.000 0.213 198 L C 2.535 179.358 176.870 -0.078 0.000 1.100 198 L CA 2.057 56.843 54.840 -0.089 0.000 0.765 198 L CB -0.977 41.011 42.059 -0.118 0.000 0.904 198 L HN 0.561 nan 8.230 nan 0.000 0.437 199 G N -1.240 107.484 108.800 -0.125 0.000 2.498 199 G HA2 -0.237 3.723 3.960 0.000 0.000 0.219 199 G HA3 -0.237 3.723 3.960 0.000 0.000 0.219 199 G C 1.171 175.889 174.900 -0.302 0.000 1.119 199 G CA 0.255 45.215 45.100 -0.232 0.000 0.766 199 G HN 0.349 nan 8.290 nan 0.000 0.552 200 F N 0.206 120.094 119.950 -0.103 0.000 2.776 200 F HA 0.282 4.809 4.527 0.000 0.000 0.300 200 F C 1.006 176.764 175.800 -0.071 0.000 1.116 200 F CA -0.768 57.174 58.000 -0.097 0.000 1.375 200 F CB 0.242 39.126 39.000 -0.193 0.000 1.109 200 F HN -0.066 nan 8.300 nan 0.000 0.585 201 C N 0.772 120.122 119.300 0.083 0.000 2.319 201 C HA 0.295 4.755 4.460 0.000 0.000 0.335 201 C C 0.205 175.207 174.990 0.020 0.000 1.274 201 C CA -1.118 57.930 59.018 0.049 0.000 1.806 201 C CB 0.439 28.188 27.740 0.014 0.000 2.329 201 C HN 0.169 nan 8.230 nan 0.000 0.524 202 D N 2.653 123.069 120.400 0.026 0.000 2.468 202 D HA 0.211 4.851 4.640 0.000 0.000 0.218 202 D C -0.140 176.160 176.300 0.001 0.000 1.155 202 D CA -0.106 53.901 54.000 0.011 0.000 0.924 202 D CB 0.720 41.532 40.800 0.020 0.000 1.029 202 D HN 0.339 nan 8.370 nan 0.000 0.515 203 V N 4.917 124.823 119.914 -0.013 0.000 2.421 203 V HA 0.098 4.218 4.120 0.000 0.000 0.271 203 V C 0.901 176.985 176.094 -0.016 0.000 1.031 203 V CA 0.139 62.426 62.300 -0.022 0.000 1.032 203 V CB 0.032 31.832 31.823 -0.039 0.000 1.009 203 V HN 0.324 nan 8.190 nan 0.000 0.477 204 K N 3.278 123.670 120.400 -0.014 0.000 2.258 204 K HA 0.493 4.813 4.320 0.000 0.000 0.236 204 K C 0.774 177.366 176.600 -0.014 0.000 1.008 204 K CA -0.945 55.336 56.287 -0.010 0.000 0.869 204 K CB 1.745 34.242 32.500 -0.005 0.000 1.171 204 K HN 0.332 nan 8.250 nan 0.000 0.447 205 K N 0.768 121.161 120.400 -0.011 0.000 2.283 205 K HA -0.138 4.182 4.320 0.000 0.000 0.202 205 K C 0.665 177.256 176.600 -0.014 0.000 1.048 205 K CA 1.717 57.997 56.287 -0.013 0.000 0.948 205 K CB 0.105 32.600 32.500 -0.009 0.000 0.742 205 K HN 0.568 nan 8.250 nan 0.000 0.458 206 D N -0.158 120.234 120.400 -0.013 0.000 2.489 206 D HA -0.008 4.632 4.640 0.000 0.000 0.231 206 D C 0.098 176.389 176.300 -0.015 0.000 1.114 206 D CA 0.053 54.045 54.000 -0.013 0.000 0.842 206 D CB 0.348 41.142 40.800 -0.009 0.000 1.133 206 D HN 0.115 nan 8.370 nan 0.000 0.506 207 K N -0.357 120.034 120.400 -0.015 0.000 2.548 207 K HA 0.536 4.857 4.320 0.000 0.000 0.282 207 K C -1.266 175.326 176.600 -0.015 0.000 1.006 207 K CA -0.950 55.328 56.287 -0.016 0.000 0.892 207 K CB 1.715 34.209 32.500 -0.010 0.000 1.499 207 K HN -0.220 nan 8.250 nan 0.000 0.433 208 I N 2.348 122.909 120.570 -0.015 0.000 2.411 208 I HA 0.213 4.383 4.170 0.000 0.000 0.284 208 I C -0.450 175.675 176.117 0.012 0.000 1.012 208 I CA -0.864 60.432 61.300 -0.006 0.000 1.119 208 I CB 1.519 39.511 38.000 -0.013 0.000 1.261 208 I HN 0.418 nan 8.210 nan 0.000 0.448 209 V N 7.278 127.207 119.914 0.026 0.000 2.498 209 V HA 0.350 4.470 4.120 0.000 0.000 0.279 209 V C 0.252 176.397 176.094 0.084 0.000 1.048 209 V CA -0.512 61.817 62.300 0.049 0.000 0.967 209 V CB 2.062 33.911 31.823 0.043 0.000 0.988 209 V HN 0.421 nan 8.190 nan 0.000 0.473 210 V N 4.545 124.536 119.914 0.128 0.000 2.380 210 V HA 0.233 4.353 4.120 0.000 0.000 0.286 210 V C 0.990 177.197 176.094 0.190 0.000 1.015 210 V CA 0.190 62.603 62.300 0.188 0.000 0.834 210 V CB 1.782 33.789 31.823 0.308 0.000 1.009 210 V HN 1.070 nan 8.190 nan 0.000 0.428 211 T N -0.216 114.433 114.554 0.158 0.000 3.067 211 T HA -0.069 4.281 4.350 0.000 0.000 0.257 211 T C 1.780 176.562 174.700 0.136 0.000 1.105 211 T CA 1.027 63.205 62.100 0.131 0.000 1.104 211 T CB 0.056 68.983 68.868 0.097 0.000 0.925 211 T HN 0.553 nan 8.240 nan 0.000 0.498 212 S N 2.563 118.368 115.700 0.175 0.000 2.359 212 S HA 0.036 4.506 4.470 0.000 0.000 0.223 212 S C 1.168 175.802 174.600 0.056 0.000 1.039 212 S CA 1.261 59.549 58.200 0.146 0.000 1.042 212 S CB -0.736 62.567 63.200 0.172 0.000 0.915 212 S HN 0.894 nan 8.310 nan 0.000 0.439 213 I N -2.298 118.303 120.570 0.052 0.000 3.206 213 I HA 0.581 4.751 4.170 0.000 0.000 0.313 213 I C -1.015 175.154 176.117 0.087 0.000 1.103 213 I CA -1.456 59.833 61.300 -0.017 0.000 0.985 213 I CB 1.401 39.288 38.000 -0.188 0.000 1.240 213 I HN -0.012 nan 8.210 nan 0.000 0.464 214 L N 1.611 122.878 121.223 0.073 0.000 2.360 214 L HA 0.324 4.664 4.340 0.000 0.000 0.271 214 L C 1.657 178.683 176.870 0.261 0.000 1.057 214 L CA -0.487 54.441 54.840 0.146 0.000 0.803 214 L CB 1.898 44.009 42.059 0.087 0.000 1.207 214 L HN 1.004 nan 8.230 nan 0.000 0.445 215 S N 0.283 116.151 115.700 0.280 0.000 2.390 215 S HA -0.336 4.134 4.470 0.000 0.000 0.234 215 S C 1.537 176.312 174.600 0.293 0.000 1.063 215 S CA 1.920 60.308 58.200 0.312 0.000 1.108 215 S CB -0.543 62.734 63.200 0.129 0.000 0.975 215 S HN 0.836 nan 8.310 nan 0.000 0.442 216 E N 1.827 122.127 120.200 0.167 0.000 2.171 216 E HA -0.310 4.040 4.350 0.000 0.000 0.197 216 E C 1.923 178.598 176.600 0.125 0.000 0.997 216 E CA 1.667 58.136 56.400 0.115 0.000 0.810 216 E CB -0.326 29.417 29.700 0.072 0.000 0.738 216 E HN 0.872 nan 8.360 nan 0.000 0.467 217 Q N -0.911 118.968 119.800 0.131 0.000 2.444 217 Q HA 0.004 4.344 4.340 0.000 0.000 0.206 217 Q C 1.498 177.526 176.000 0.046 0.000 0.948 217 Q CA 0.430 56.281 55.803 0.080 0.000 0.946 217 Q CB -0.081 28.668 28.738 0.018 0.000 1.027 217 Q HN 0.262 nan 8.270 nan 0.000 0.513 218 F N 1.197 121.179 119.950 0.053 0.000 2.234 218 F HA -0.077 4.450 4.527 0.000 0.000 0.299 218 F C 2.298 178.052 175.800 -0.077 0.000 1.087 218 F CA 0.910 58.915 58.000 0.007 0.000 1.340 218 F CB -0.313 38.706 39.000 0.031 0.000 1.031 218 F HN 0.134 nan 8.300 nan 0.000 0.500 219 A N 0.035 122.925 122.820 0.117 0.000 2.076 219 A HA -0.231 4.089 4.320 0.000 0.000 0.220 219 A C 1.569 179.107 177.584 -0.077 0.000 1.160 219 A CA 2.057 54.108 52.037 0.023 0.000 0.653 219 A CB -0.917 18.102 19.000 0.032 0.000 0.801 219 A HN 0.517 nan 8.150 nan 0.000 0.455 220 N N -1.014 117.603 118.700 -0.138 0.000 2.236 220 N HA 0.228 4.968 4.740 0.000 0.000 0.196 220 N C -0.378 174.739 175.510 -0.655 0.000 1.114 220 N CA -0.176 52.736 53.050 -0.230 0.000 0.859 220 N CB 0.695 39.157 38.487 -0.042 0.000 0.982 220 N HN 0.176 nan 8.380 nan 0.000 0.493 221 V N 2.829 122.179 119.914 -0.940 0.000 2.720 221 V HA -0.002 4.118 4.120 0.000 0.000 0.307 221 V C -1.858 173.838 176.094 -0.665 0.000 1.071 221 V CA -0.959 60.595 62.300 -1.243 0.000 1.199 221 V CB 0.066 31.463 31.823 -0.710 0.000 0.900 221 V HN 0.099 nan 8.190 nan 0.000 0.494 222 P HA 0.118 nan 4.420 nan 0.000 0.264 222 P C -0.381 176.769 177.300 -0.250 0.000 1.193 222 P CA 0.246 63.154 63.100 -0.321 0.000 0.763 222 P CB 0.314 31.860 31.700 -0.258 0.000 0.810 223 R N 2.787 123.173 120.500 -0.189 0.000 2.357 223 R HA 0.412 4.753 4.340 0.000 0.000 0.296 223 R C 0.479 176.700 176.300 -0.132 0.000 1.052 223 R CA -0.880 55.134 56.100 -0.143 0.000 0.988 223 R CB 0.611 30.848 30.300 -0.105 0.000 1.025 223 R HN 0.452 nan 8.270 nan 0.000 0.469 224 L N 1.503 122.654 121.223 -0.121 0.000 2.479 224 L HA 0.053 4.393 4.340 0.000 0.000 0.248 224 L C 1.742 178.577 176.870 -0.059 0.000 1.205 224 L CA 0.157 54.936 54.840 -0.103 0.000 0.817 224 L CB 0.579 42.584 42.059 -0.091 0.000 1.162 224 L HN 0.728 nan 8.230 nan 0.000 0.486 225 Q N -0.225 119.552 119.800 -0.039 0.000 2.481 225 Q HA 0.032 4.372 4.340 0.000 0.000 0.219 225 Q C 0.680 176.679 176.000 -0.001 0.000 0.920 225 Q CA 0.090 55.879 55.803 -0.023 0.000 0.915 225 Q CB 0.937 29.658 28.738 -0.028 0.000 1.057 225 Q HN 0.642 nan 8.270 nan 0.000 0.581 226 S N 0.110 115.820 115.700 0.016 0.000 2.610 226 S HA 0.202 4.672 4.470 0.000 0.000 0.273 226 S C 0.674 175.311 174.600 0.062 0.000 1.274 226 S CA -0.550 57.668 58.200 0.031 0.000 1.023 226 S CB 1.346 64.565 63.200 0.031 0.000 0.962 226 S HN 0.354 nan 8.310 nan 0.000 0.523 227 R N 1.463 122.002 120.500 0.065 0.000 2.240 227 R HA 0.061 4.401 4.340 0.000 0.000 0.203 227 R C -0.614 175.786 176.300 0.167 0.000 1.011 227 R CA 1.004 57.165 56.100 0.102 0.000 1.007 227 R CB -0.120 30.214 30.300 0.058 0.000 0.911 227 R HN 0.649 nan 8.270 nan 0.000 0.468 228 D N 0.934 121.392 120.400 0.097 0.000 2.720 228 D HA 0.074 4.714 4.640 0.000 0.000 0.285 228 D C -0.524 175.768 176.300 -0.014 0.000 1.359 228 D CA 0.016 53.996 54.000 -0.033 0.000 0.818 228 D CB 0.698 41.429 40.800 -0.115 0.000 1.108 228 D HN 0.380 nan 8.370 nan 0.000 0.474 229 Q N -0.346 119.578 119.800 0.207 0.000 2.594 229 Q HA 0.450 4.790 4.340 0.000 0.000 0.278 229 Q C -1.914 174.231 176.000 0.242 0.000 0.961 229 Q CA -0.826 55.102 55.803 0.207 0.000 0.844 229 Q CB 1.873 30.653 28.738 0.071 0.000 1.475 229 Q HN 0.060 nan 8.270 nan 0.000 0.389 230 I N 2.580 123.271 120.570 0.202 0.000 2.534 230 I HA 0.409 4.579 4.170 0.000 0.000 0.288 230 I C -0.288 175.847 176.117 0.030 0.000 1.077 230 I CA -0.525 60.803 61.300 0.048 0.000 1.051 230 I CB 2.336 40.274 38.000 -0.103 0.000 1.234 230 I HN 0.986 nan 8.210 nan 0.000 0.425 231 T N 4.077 118.631 114.554 -0.000 0.000 2.813 231 T HA 0.252 4.602 4.350 0.000 0.000 0.297 231 T C 1.254 175.960 174.700 0.010 0.000 1.036 231 T CA -0.421 61.682 62.100 0.006 0.000 1.044 231 T CB 1.073 69.937 68.868 -0.008 0.000 0.993 231 T HN 0.580 nan 8.240 nan 0.000 0.535 232 L N 0.473 121.712 121.223 0.027 0.000 2.141 232 L HA 0.060 4.400 4.340 0.000 0.000 0.209 232 L C 3.169 180.060 176.870 0.034 0.000 1.094 232 L CA 1.182 56.047 54.840 0.042 0.000 0.763 232 L CB -0.628 41.462 42.059 0.052 0.000 0.908 232 L HN 0.735 nan 8.230 nan 0.000 0.437 233 R N 0.555 121.065 120.500 0.016 0.000 2.096 233 R HA -0.183 4.157 4.340 0.000 0.000 0.235 233 R C 2.131 178.392 176.300 -0.064 0.000 1.127 233 R CA 1.522 57.623 56.100 0.002 0.000 0.968 233 R CB -0.081 30.217 30.300 -0.004 0.000 0.861 233 R HN 0.430 nan 8.270 nan 0.000 0.440 234 E N 0.282 120.433 120.200 -0.081 0.000 2.070 234 E HA -0.227 4.123 4.350 0.000 0.000 0.197 234 E C 1.897 178.445 176.600 -0.087 0.000 1.004 234 E CA 1.708 58.035 56.400 -0.122 0.000 0.805 234 E CB -0.019 29.608 29.700 -0.121 0.000 0.744 234 E HN 0.477 nan 8.360 nan 0.000 0.451 235 E N 0.546 120.731 120.200 -0.024 0.000 2.097 235 E HA -0.231 4.119 4.350 0.000 0.000 0.196 235 E C 1.749 178.421 176.600 0.120 0.000 1.000 235 E CA 1.384 57.829 56.400 0.075 0.000 0.804 235 E CB -0.112 29.687 29.700 0.163 0.000 0.740 235 E HN 0.213 nan 8.360 nan 0.000 0.454 236 D N 0.266 120.722 120.400 0.093 0.000 2.144 236 D HA -0.087 4.553 4.640 0.000 0.000 0.200 236 D C 1.728 178.099 176.300 0.118 0.000 0.978 236 D CA 0.938 55.022 54.000 0.141 0.000 0.833 236 D CB 0.108 41.012 40.800 0.173 0.000 0.961 236 D HN 0.030 nan 8.370 nan 0.000 0.470 237 K N -0.153 120.227 120.400 -0.033 0.000 2.026 237 K HA -0.089 4.231 4.320 0.000 0.000 0.208 237 K C 2.072 178.678 176.600 0.011 0.000 1.048 237 K CA 0.779 56.993 56.287 -0.122 0.000 0.929 237 K CB -0.224 32.077 32.500 -0.333 0.000 0.713 237 K HN 0.013 nan 8.250 nan 0.000 0.439 238 V N 1.249 121.171 119.914 0.014 0.000 2.343 238 V HA -0.252 3.868 4.120 0.000 0.000 0.247 238 V C 2.133 178.395 176.094 0.280 0.000 1.051 238 V CA 1.965 64.315 62.300 0.083 0.000 1.036 238 V CB -0.289 31.558 31.823 0.041 0.000 0.654 238 V HN 0.294 nan 8.190 nan 0.000 0.451 239 S N 0.442 116.318 115.700 0.294 0.000 2.355 239 S HA -0.107 4.363 4.470 0.000 0.000 0.222 239 S C 2.185 176.971 174.600 0.310 0.000 1.031 239 S CA 1.282 59.704 58.200 0.371 0.000 0.993 239 S CB -0.507 62.892 63.200 0.332 0.000 0.859 239 S HN 0.638 nan 8.310 nan 0.000 0.453 240 A N 0.589 123.552 122.820 0.238 0.000 2.015 240 A HA -0.061 4.259 4.320 0.000 0.000 0.219 240 A C 1.854 179.499 177.584 0.102 0.000 1.163 240 A CA 1.193 53.345 52.037 0.192 0.000 0.646 240 A CB -0.893 18.233 19.000 0.210 0.000 0.806 240 A HN 0.526 nan 8.150 nan 0.000 0.448 241 Y N -0.354 119.908 120.300 -0.063 0.000 2.040 241 Y HA -0.349 4.201 4.550 0.000 0.000 0.275 241 Y C 2.145 177.832 175.900 -0.355 0.000 1.171 241 Y CA 2.435 60.379 58.100 -0.260 0.000 1.123 241 Y CB -0.659 37.507 38.460 -0.491 0.000 0.963 241 Y HN 0.412 nan 8.280 nan 0.000 0.493 242 Y N -0.651 119.476 120.300 -0.288 0.000 2.352 242 Y HA -0.089 4.461 4.550 0.000 0.000 0.292 242 Y C 2.505 178.123 175.900 -0.470 0.000 1.136 242 Y CA 0.841 58.550 58.100 -0.652 0.000 1.227 242 Y CB -0.865 36.734 38.460 -1.436 0.000 0.991 242 Y HN 0.249 nan 8.280 nan 0.000 0.545 243 A N 0.175 122.996 122.820 0.001 0.000 1.897 243 A HA -0.033 4.287 4.320 0.000 0.000 0.215 243 A C 2.596 180.214 177.584 0.057 0.000 1.181 243 A CA 1.417 53.601 52.037 0.245 0.000 0.620 243 A CB -1.418 17.773 19.000 0.318 0.000 0.821 243 A HN 0.441 nan 8.150 nan 0.000 0.443 244 G N -0.216 108.568 108.800 -0.027 0.000 2.469 244 G HA2 -0.085 3.875 3.960 0.000 0.000 0.220 244 G HA3 -0.085 3.875 3.960 0.000 0.000 0.220 244 G C 1.443 176.301 174.900 -0.069 0.000 1.136 244 G CA 1.248 46.327 45.100 -0.035 0.000 0.759 244 G HN 0.769 nan 8.290 nan 0.000 0.562 245 G N 0.281 108.979 108.800 -0.170 0.000 2.625 245 G HA2 0.038 3.998 3.960 0.000 0.000 0.214 245 G HA3 0.038 3.998 3.960 0.000 0.000 0.214 245 G C 1.628 176.502 174.900 -0.044 0.000 1.132 245 G CA 0.264 45.287 45.100 -0.128 0.000 0.782 245 G HN 0.452 nan 8.290 nan 0.000 0.538 246 L N -0.887 120.324 121.223 -0.020 0.000 2.291 246 L HA 0.148 4.488 4.340 0.000 0.000 0.214 246 L C 2.425 179.253 176.870 -0.070 0.000 1.120 246 L CA 0.326 55.167 54.840 0.002 0.000 0.799 246 L CB -0.061 42.027 42.059 0.048 0.000 0.925 246 L HN 0.240 nan 8.230 nan 0.000 0.446 247 L N -2.345 118.778 121.223 -0.167 0.000 2.500 247 L HA 0.047 4.387 4.340 0.000 0.000 0.219 247 L C 1.410 178.090 176.870 -0.317 0.000 1.057 247 L CA 1.100 55.741 54.840 -0.332 0.000 0.854 247 L CB 0.173 41.865 42.059 -0.611 0.000 1.078 247 L HN 0.063 nan 8.230 nan 0.000 0.480 248 Y N -1.874 118.390 120.300 -0.060 0.000 2.481 248 Y HA 0.367 4.917 4.550 0.000 0.000 0.247 248 Y C 2.080 177.931 175.900 -0.080 0.000 1.151 248 Y CA 0.103 58.159 58.100 -0.072 0.000 1.238 248 Y CB 0.126 38.528 38.460 -0.097 0.000 1.179 248 Y HN 0.162 nan 8.280 nan 0.000 0.524 249 A N -0.055 122.790 122.820 0.042 0.000 2.019 249 A HA -0.019 4.301 4.320 0.000 0.000 0.219 249 A C 1.079 178.677 177.584 0.024 0.000 1.164 249 A CA 1.454 53.495 52.037 0.007 0.000 0.644 249 A CB -0.326 18.668 19.000 -0.010 0.000 0.805 249 A HN 0.196 nan 8.150 nan 0.000 0.449 250 T N -1.665 112.910 114.554 0.036 0.000 2.906 250 T HA 0.478 4.828 4.350 0.000 0.000 0.295 250 T C -2.324 172.402 174.700 0.043 0.000 1.075 250 T CA -0.929 61.191 62.100 0.033 0.000 1.005 250 T CB 2.033 70.917 68.868 0.025 0.000 1.136 250 T HN -0.106 nan 8.240 nan 0.000 0.498 251 P HA -0.075 nan 4.420 nan 0.000 0.222 251 P C 1.150 178.472 177.300 0.036 0.000 1.147 251 P CA 0.863 63.988 63.100 0.042 0.000 0.790 251 P CB 0.181 31.898 31.700 0.029 0.000 0.780 252 E N 0.031 120.245 120.200 0.024 0.000 2.371 252 E HA -0.060 4.290 4.350 0.000 0.000 0.194 252 E C 1.812 178.416 176.600 0.006 0.000 1.012 252 E CA 0.080 56.489 56.400 0.015 0.000 0.860 252 E CB -0.383 29.324 29.700 0.012 0.000 0.811 252 E HN 0.140 nan 8.360 nan 0.000 0.502 253 R N 1.090 121.593 120.500 0.005 0.000 2.103 253 R HA -0.122 4.218 4.340 0.000 0.000 0.242 253 R C 2.451 178.723 176.300 -0.047 0.000 1.142 253 R CA 1.752 57.839 56.100 -0.021 0.000 0.960 253 R CB -0.502 29.781 30.300 -0.029 0.000 0.858 253 R HN 0.276 nan 8.270 nan 0.000 0.439 254 A N 1.306 124.101 122.820 -0.042 0.000 2.121 254 A HA -0.090 4.230 4.320 0.000 0.000 0.218 254 A C 0.575 178.141 177.584 -0.031 0.000 1.154 254 A CA 0.880 52.880 52.037 -0.063 0.000 0.679 254 A CB -0.143 18.853 19.000 -0.007 0.000 0.795 254 A HN 0.180 nan 8.150 nan 0.000 0.458 255 E N 0.760 120.953 120.200 -0.012 0.000 2.351 255 E HA 0.302 4.652 4.350 0.000 0.000 0.255 255 E C 0.320 176.914 176.600 -0.010 0.000 1.188 255 E CA 0.046 56.443 56.400 -0.005 0.000 0.940 255 E CB 0.143 29.846 29.700 0.005 0.000 1.094 255 E HN 0.328 nan 8.360 nan 0.000 0.474 256 S N 0.125 115.823 115.700 -0.004 0.000 2.549 256 S HA 0.060 4.530 4.470 0.000 0.000 0.286 256 S C 1.224 175.822 174.600 -0.004 0.000 1.314 256 S CA -0.549 57.649 58.200 -0.005 0.000 1.062 256 S CB 0.276 63.475 63.200 -0.001 0.000 0.865 256 S HN 0.491 nan 8.310 nan 0.000 0.498 257 L N 1.712 122.932 121.223 -0.005 0.000 2.291 257 L HA 0.124 4.464 4.340 0.000 0.000 0.214 257 L C 0.270 177.140 176.870 -0.001 0.000 1.120 257 L CA 0.931 55.769 54.840 -0.004 0.000 0.799 257 L CB -0.670 41.386 42.059 -0.005 0.000 0.925 257 L HN 0.676 nan 8.230 nan 0.000 0.446 258 L N 0.000 121.223 121.223 0.000 0.000 2.949 258 L HA 0.000 4.340 4.340 0.000 0.000 0.249 258 L CA 0.000 54.841 54.840 0.001 0.000 0.813 258 L CB 0.000 42.060 42.059 0.001 0.000 0.961 258 L HN 0.000 nan 8.230 nan 0.000 0.502