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 1uoc_1_B DATA FIRST_RESID 4 DATA SEQUENCE PPIFLPPPNY LFVRDVWKSN LYSEFAVIRQ LVSQYNHVSI STEFVGXXXX DATA SEQUENCE XXXXXXXXVD YHYQTMRANV DFLNPIQLGL SLSDANGNKP DNGPSTWQFN DATA SEQUENCE FEFDPKKEIM STESLELLRK SGINFEKHEN LGIDVFEFSQ LLMDSGLMMD DATA SEQUENCE DSVTWITYHA AYDLGFLINI LMNDSMPNNK EDFEWWVHQY MPNFYDLNLV DATA SEQUENCE YKIIXXXXXX XXXXXXXXXX XXXXSLTTLA DELGLPRFSI FTTTGGQSLL DATA SEQUENCE MLLSFCQLSK LSMHKFPNGT DFAKYQGVIY GIDGDQ 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.311 177.300 0.019 0.000 1.155 4 P CA 0.000 63.110 63.100 0.016 0.000 0.800 4 P CB 0.000 31.710 31.700 0.017 0.000 0.726 5 P HA 0.129 nan 4.420 nan 0.000 0.266 5 P C 0.487 177.816 177.300 0.048 0.000 1.215 5 P CA -0.322 62.793 63.100 0.024 0.000 0.763 5 P CB 0.492 32.202 31.700 0.017 0.000 0.806 6 I N 3.620 124.217 120.570 0.044 0.000 3.076 6 I HA -0.166 4.003 4.170 -0.001 0.000 0.321 6 I C -0.388 175.817 176.117 0.147 0.000 1.216 6 I CA 0.496 61.833 61.300 0.060 0.000 1.460 6 I CB 0.083 38.095 38.000 0.020 0.000 1.313 6 I HN 0.206 nan 8.210 nan 0.000 0.546 7 F N 9.299 129.235 119.950 -0.023 0.000 2.375 7 F HA 0.515 5.042 4.527 -0.001 0.000 0.361 7 F C -1.506 174.305 175.800 0.019 0.000 1.117 7 F CA -1.246 56.750 58.000 -0.006 0.000 1.037 7 F CB 0.966 39.959 39.000 -0.012 0.000 1.192 7 F HN 0.277 nan 8.300 nan 0.000 0.452 8 L N 8.817 129.966 121.223 -0.124 0.000 2.294 8 L HA 0.594 4.933 4.340 -0.001 0.000 0.283 8 L C -2.253 174.442 176.870 -0.291 0.000 1.015 8 L CA -1.955 52.758 54.840 -0.211 0.000 0.831 8 L CB 1.031 43.073 42.059 -0.028 0.000 1.217 8 L HN 0.483 nan 8.230 nan 0.000 0.420 9 P HA 0.361 nan 4.420 nan 0.000 0.274 9 P C -2.564 174.551 177.300 -0.309 0.000 1.246 9 P CA -1.245 61.659 63.100 -0.328 0.000 0.795 9 P CB -0.077 31.504 31.700 -0.199 0.000 1.006 10 P HA 0.020 nan 4.420 nan 0.000 0.266 10 P C -1.857 175.250 177.300 -0.322 0.000 1.195 10 P CA -0.661 62.140 63.100 -0.498 0.000 0.768 10 P CB -0.510 30.687 31.700 -0.838 0.000 0.838 11 P HA -0.242 nan 4.420 nan 0.000 0.216 11 P C 1.058 178.308 177.300 -0.084 0.000 1.157 11 P CA 1.618 64.632 63.100 -0.144 0.000 0.880 11 P CB -0.355 31.270 31.700 -0.124 0.000 0.791 12 N N -1.593 117.085 118.700 -0.037 0.000 2.550 12 N HA -0.166 4.573 4.740 -0.001 0.000 0.186 12 N C 1.420 177.044 175.510 0.190 0.000 1.110 12 N CA 0.946 54.021 53.050 0.043 0.000 0.912 12 N CB -1.049 37.447 38.487 0.014 0.000 0.968 12 N HN 0.383 nan 8.380 nan 0.000 0.448 13 Y N 0.552 120.816 120.300 -0.061 0.000 2.519 13 Y HA 0.185 4.734 4.550 -0.001 0.000 0.287 13 Y C 1.859 177.733 175.900 -0.044 0.000 1.128 13 Y CA -0.097 57.973 58.100 -0.049 0.000 1.282 13 Y CB 0.299 38.746 38.460 -0.022 0.000 1.027 13 Y HN -0.010 nan 8.280 nan 0.000 0.551 14 L N -0.690 120.582 121.223 0.082 0.000 2.591 14 L HA -0.023 4.317 4.340 -0.001 0.000 0.228 14 L C 0.209 177.028 176.870 -0.085 0.000 1.133 14 L CA -0.116 54.691 54.840 -0.055 0.000 0.880 14 L CB -0.138 41.774 42.059 -0.245 0.000 1.033 14 L HN 0.085 nan 8.230 nan 0.000 0.450 15 F N 1.125 120.975 119.950 -0.167 0.000 2.456 15 F HA 0.312 4.839 4.527 -0.001 0.000 0.358 15 F C -0.081 175.568 175.800 -0.251 0.000 1.095 15 F CA -0.367 57.511 58.000 -0.204 0.000 1.216 15 F CB 0.709 39.591 39.000 -0.196 0.000 1.125 15 F HN -0.401 nan 8.300 nan 0.000 0.549 16 V N 6.884 126.166 119.914 -1.054 0.000 2.444 16 V HA 0.382 4.502 4.120 -0.001 0.000 0.294 16 V C -0.481 174.952 176.094 -1.101 0.000 1.022 16 V CA -0.969 60.825 62.300 -0.844 0.000 0.850 16 V CB 1.491 33.014 31.823 -0.499 0.000 0.992 16 V HN 0.661 nan 8.190 nan 0.000 0.426 17 R N 3.451 123.436 120.500 -0.859 0.000 2.234 17 R HA 0.291 4.631 4.340 -0.001 0.000 0.324 17 R C -0.245 175.805 176.300 -0.416 0.000 1.054 17 R CA -0.036 55.729 56.100 -0.558 0.000 0.912 17 R CB 0.396 30.462 30.300 -0.390 0.000 1.030 17 R HN 0.685 nan 8.270 nan 0.000 0.455 18 D N 3.102 123.310 120.400 -0.319 0.000 2.345 18 D HA 0.190 4.829 4.640 -0.001 0.000 0.247 18 D C -0.702 175.345 176.300 -0.420 0.000 1.108 18 D CA 0.072 53.848 54.000 -0.374 0.000 0.894 18 D CB 1.409 42.111 40.800 -0.163 0.000 1.203 18 D HN 0.222 nan 8.370 nan 0.000 0.430 19 V N 3.313 122.784 119.914 -0.739 0.000 2.487 19 V HA 0.465 4.584 4.120 -0.001 0.000 0.298 19 V C -0.531 175.080 176.094 -0.804 0.000 1.028 19 V CA -0.764 61.170 62.300 -0.611 0.000 0.860 19 V CB 1.336 32.702 31.823 -0.761 0.000 0.991 19 V HN 0.554 nan 8.190 nan 0.000 0.427 20 W N 1.911 123.156 121.300 -0.092 0.000 3.335 20 W HA 0.552 5.211 4.660 -0.001 0.000 0.335 20 W C 1.416 177.946 176.519 0.019 0.000 1.164 20 W CA -0.789 56.517 57.345 -0.065 0.000 1.010 20 W CB 1.181 30.599 29.460 -0.070 0.000 1.524 20 W HN 0.338 nan 8.180 nan 0.000 0.605 21 K N 0.171 120.775 120.400 0.340 0.000 2.063 21 K HA -0.194 4.125 4.320 -0.001 0.000 0.208 21 K C 1.896 178.642 176.600 0.242 0.000 1.048 21 K CA 2.151 58.590 56.287 0.254 0.000 0.928 21 K CB -0.298 32.334 32.500 0.219 0.000 0.713 21 K HN 0.443 nan 8.250 nan 0.000 0.442 22 S N 0.937 116.771 115.700 0.225 0.000 2.507 22 S HA -0.091 4.378 4.470 -0.001 0.000 0.235 22 S C 0.945 175.659 174.600 0.189 0.000 0.988 22 S CA 1.109 59.418 58.200 0.181 0.000 0.944 22 S CB -0.215 63.063 63.200 0.130 0.000 0.762 22 S HN 0.443 nan 8.310 nan 0.000 0.526 23 N N 0.056 118.880 118.700 0.206 0.000 2.167 23 N HA 0.120 4.860 4.740 -0.001 0.000 0.234 23 N C 0.873 176.492 175.510 0.182 0.000 1.312 23 N CA -0.150 53.009 53.050 0.183 0.000 0.861 23 N CB -0.355 38.224 38.487 0.154 0.000 1.217 23 N HN 0.312 nan 8.380 nan 0.000 0.504 24 L N 0.875 122.223 121.223 0.209 0.000 1.989 24 L HA -0.053 4.286 4.340 -0.001 0.000 0.211 24 L C 1.624 178.588 176.870 0.158 0.000 1.071 24 L CA 1.910 56.863 54.840 0.188 0.000 0.749 24 L CB -0.805 41.330 42.059 0.127 0.000 0.890 24 L HN 0.072 nan 8.230 nan 0.000 0.431 25 Y N -0.137 120.290 120.300 0.211 0.000 2.242 25 Y HA -0.170 4.379 4.550 -0.001 0.000 0.291 25 Y C 2.930 178.927 175.900 0.161 0.000 1.137 25 Y CA 1.495 59.701 58.100 0.178 0.000 1.181 25 Y CB -0.930 37.591 38.460 0.102 0.000 0.989 25 Y HN 0.443 nan 8.280 nan 0.000 0.527 26 S N -0.276 115.585 115.700 0.268 0.000 2.382 26 S HA -0.164 4.305 4.470 -0.001 0.000 0.228 26 S C 1.675 176.358 174.600 0.138 0.000 1.027 26 S CA 1.312 59.621 58.200 0.182 0.000 0.991 26 S CB -0.272 63.021 63.200 0.155 0.000 0.823 26 S HN 0.372 nan 8.310 nan 0.000 0.469 27 E N 0.733 120.999 120.200 0.110 0.000 2.152 27 E HA 0.071 4.421 4.350 -0.001 0.000 0.192 27 E C 1.610 178.084 176.600 -0.211 0.000 0.983 27 E CA 0.623 57.017 56.400 -0.010 0.000 0.818 27 E CB -0.503 29.154 29.700 -0.072 0.000 0.758 27 E HN 0.668 nan 8.360 nan 0.000 0.467 28 F N 1.250 121.136 119.950 -0.107 0.000 2.325 28 F HA -0.088 4.438 4.527 -0.001 0.000 0.299 28 F C 2.334 178.069 175.800 -0.108 0.000 1.090 28 F CA 0.795 58.701 58.000 -0.158 0.000 1.392 28 F CB -0.024 38.882 39.000 -0.157 0.000 1.053 28 F HN -0.004 nan 8.300 nan 0.000 0.521 29 A N -0.341 122.562 122.820 0.138 0.000 1.877 29 A HA -0.139 4.180 4.320 -0.001 0.000 0.216 29 A C 2.266 179.882 177.584 0.054 0.000 1.186 29 A CA 1.895 53.994 52.037 0.103 0.000 0.620 29 A CB -1.164 17.903 19.000 0.113 0.000 0.822 29 A HN 0.147 nan 8.150 nan 0.000 0.443 30 V N 0.365 120.300 119.914 0.035 0.000 2.343 30 V HA -0.278 3.841 4.120 -0.001 0.000 0.247 30 V C 2.417 178.499 176.094 -0.019 0.000 1.051 30 V CA 1.978 64.312 62.300 0.057 0.000 1.036 30 V CB -0.803 31.119 31.823 0.164 0.000 0.654 30 V HN 0.562 nan 8.190 nan 0.000 0.451 31 I N -0.452 119.970 120.570 -0.247 0.000 2.163 31 I HA -0.287 3.883 4.170 -0.001 0.000 0.243 31 I C 2.839 178.893 176.117 -0.105 0.000 1.085 31 I CA 1.725 62.806 61.300 -0.365 0.000 1.347 31 I CB -0.439 37.129 38.000 -0.721 0.000 1.044 31 I HN 0.222 nan 8.210 nan 0.000 0.408 32 R N 0.616 121.101 120.500 -0.024 0.000 2.083 32 R HA -0.266 4.073 4.340 -0.001 0.000 0.237 32 R C 2.340 178.663 176.300 0.038 0.000 1.137 32 R CA 2.114 58.231 56.100 0.029 0.000 0.951 32 R CB -0.420 29.912 30.300 0.054 0.000 0.851 32 R HN 0.492 nan 8.270 nan 0.000 0.434 33 Q N 0.521 120.351 119.800 0.049 0.000 2.291 33 Q HA -0.096 4.244 4.340 -0.001 0.000 0.205 33 Q C 1.562 177.620 176.000 0.096 0.000 0.970 33 Q CA 1.472 57.315 55.803 0.066 0.000 0.876 33 Q CB -0.145 28.636 28.738 0.070 0.000 0.935 33 Q HN 0.369 nan 8.270 nan 0.000 0.455 34 L N -0.160 121.134 121.223 0.119 0.000 2.354 34 L HA 0.042 4.381 4.340 -0.001 0.000 0.212 34 L C 2.095 179.095 176.870 0.217 0.000 1.091 34 L CA 0.194 55.167 54.840 0.222 0.000 0.828 34 L CB -0.110 42.101 42.059 0.253 0.000 0.973 34 L HN 0.150 nan 8.230 nan 0.000 0.461 35 V N -0.625 119.356 119.914 0.111 0.000 2.282 35 V HA -0.322 3.797 4.120 -0.001 0.000 0.249 35 V C 2.712 178.834 176.094 0.048 0.000 1.057 35 V CA 2.089 64.431 62.300 0.071 0.000 1.032 35 V CB -1.493 30.341 31.823 0.019 0.000 0.645 35 V HN 0.628 nan 8.190 nan 0.000 0.447 36 S N 0.142 115.861 115.700 0.031 0.000 2.380 36 S HA -0.408 4.061 4.470 -0.001 0.000 0.229 36 S C 2.062 176.637 174.600 -0.040 0.000 1.043 36 S CA 2.309 60.511 58.200 0.003 0.000 1.038 36 S CB -0.560 62.642 63.200 0.004 0.000 0.872 36 S HN 0.731 nan 8.310 nan 0.000 0.456 37 Q N -0.113 119.627 119.800 -0.099 0.000 2.134 37 Q HA 0.082 4.421 4.340 -0.001 0.000 0.195 37 Q C -0.062 175.681 176.000 -0.429 0.000 0.958 37 Q CA 0.548 56.165 55.803 -0.311 0.000 0.840 37 Q CB 0.156 28.603 28.738 -0.484 0.000 0.918 37 Q HN 0.759 nan 8.270 nan 0.000 0.467 38 Y N 1.871 122.194 120.300 0.038 0.000 2.812 38 Y HA 0.136 4.686 4.550 -0.001 0.000 0.354 38 Y C 0.161 176.095 175.900 0.056 0.000 1.276 38 Y CA -0.709 57.419 58.100 0.046 0.000 1.639 38 Y CB -0.188 38.289 38.460 0.029 0.000 1.741 38 Y HN 0.303 nan 8.280 nan 0.000 0.479 39 N N -1.239 117.549 118.700 0.146 0.000 2.501 39 N HA -0.074 4.665 4.740 -0.001 0.000 0.195 39 N C -0.714 174.816 175.510 0.032 0.000 1.213 39 N CA 0.257 53.358 53.050 0.087 0.000 0.864 39 N CB -0.461 38.068 38.487 0.070 0.000 0.999 39 N HN 0.331 nan 8.380 nan 0.000 0.454 40 H N -0.665 118.397 119.070 -0.013 0.000 2.476 40 H HA 0.567 5.122 4.556 -0.001 0.000 0.328 40 H C -0.749 174.505 175.328 -0.123 0.000 1.073 40 H CA -0.925 55.093 56.048 -0.051 0.000 1.229 40 H CB 1.462 31.242 29.762 0.030 0.000 1.432 40 H HN -0.138 nan 8.280 nan 0.000 0.477 41 V N 2.843 122.605 119.914 -0.254 0.000 2.577 41 V HA 0.426 4.546 4.120 -0.001 0.000 0.303 41 V C -0.229 175.741 176.094 -0.207 0.000 1.042 41 V CA -0.973 61.115 62.300 -0.354 0.000 0.872 41 V CB 1.593 32.866 31.823 -0.917 0.000 0.998 41 V HN 0.890 nan 8.190 nan 0.000 0.423 42 S N 4.955 120.640 115.700 -0.025 0.000 2.593 42 S HA 0.887 5.356 4.470 -0.001 0.000 0.297 42 S C -0.662 174.063 174.600 0.208 0.000 1.112 42 S CA -0.691 57.575 58.200 0.110 0.000 1.043 42 S CB 2.317 65.576 63.200 0.099 0.000 1.054 42 S HN 0.827 nan 8.310 nan 0.000 0.516 43 I N 0.948 121.706 120.570 0.314 0.000 2.619 43 I HA 0.667 4.836 4.170 -0.001 0.000 0.292 43 I C -1.091 175.206 176.117 0.300 0.000 1.100 43 I CA -0.190 61.331 61.300 0.368 0.000 1.043 43 I CB 2.118 40.444 38.000 0.543 0.000 1.239 43 I HN 0.766 nan 8.210 nan 0.000 0.420 44 S N 4.037 119.886 115.700 0.249 0.000 2.541 44 S HA 0.803 5.272 4.470 -0.001 0.000 0.280 44 S C -0.717 173.959 174.600 0.127 0.000 1.112 44 S CA -0.308 58.003 58.200 0.185 0.000 0.925 44 S CB 1.721 64.995 63.200 0.123 0.000 1.067 44 S HN 0.788 nan 8.310 nan 0.000 0.479 45 T N 0.587 115.171 114.554 0.049 0.000 2.901 45 T HA 0.803 5.152 4.350 -0.001 0.000 0.293 45 T C -1.293 173.208 174.700 -0.333 0.000 1.084 45 T CA -0.729 61.240 62.100 -0.219 0.000 1.008 45 T CB 1.868 70.471 68.868 -0.442 0.000 1.170 45 T HN 0.470 nan 8.240 nan 0.000 0.509 46 E N 0.446 120.292 120.200 -0.591 0.000 2.274 46 E HA 0.589 4.938 4.350 -0.001 0.000 0.269 46 E C -2.006 174.208 176.600 -0.643 0.000 0.891 46 E CA -0.676 55.473 56.400 -0.418 0.000 0.784 46 E CB 0.904 30.465 29.700 -0.233 0.000 1.225 46 E HN 0.582 nan 8.360 nan 0.000 0.412 47 F N 2.279 122.119 119.950 -0.182 0.000 2.557 47 F HA 0.635 5.161 4.527 -0.001 0.000 0.336 47 F C -0.011 175.675 175.800 -0.191 0.000 1.058 47 F CA -1.141 56.725 58.000 -0.223 0.000 0.988 47 F CB 1.688 40.539 39.000 -0.247 0.000 1.275 47 F HN 0.231 nan 8.300 nan 0.000 0.488 48 V N 0.026 119.952 119.914 0.019 0.000 2.376 48 V HA 1.029 5.148 4.120 -0.001 0.000 0.287 48 V C -0.361 175.655 176.094 -0.131 0.000 1.015 48 V CA -0.319 61.960 62.300 -0.035 0.000 0.834 48 V CB 0.518 32.347 31.823 0.009 0.000 1.001 48 V HN 1.172 nan 8.190 nan 0.000 0.428 63 D N 0.285 120.704 120.400 0.033 0.000 2.178 63 D HA -0.177 4.462 4.640 -0.001 0.000 0.201 63 D C 1.753 178.140 176.300 0.145 0.000 0.980 63 D CA 2.124 56.143 54.000 0.032 0.000 0.842 63 D CB -0.151 40.678 40.800 0.048 0.000 0.948 63 D HN 0.717 nan 8.370 nan 0.000 0.472 64 Y N 0.390 120.734 120.300 0.074 0.000 2.133 64 Y HA -0.142 4.407 4.550 -0.001 0.000 0.287 64 Y C 2.272 178.269 175.900 0.162 0.000 1.134 64 Y CA 2.275 60.431 58.100 0.095 0.000 1.133 64 Y CB -1.000 37.511 38.460 0.086 0.000 0.987 64 Y HN 0.210 nan 8.280 nan 0.000 0.502 65 H N -1.889 117.185 119.070 0.006 0.000 2.387 65 H HA -0.247 4.309 4.556 -0.001 0.000 0.299 65 H C 2.066 177.388 175.328 -0.009 0.000 1.090 65 H CA 1.437 57.483 56.048 -0.002 0.000 1.332 65 H CB -0.291 29.668 29.762 0.327 0.000 1.386 65 H HN 0.522 nan 8.280 nan 0.000 0.516 66 Y N 0.829 121.090 120.300 -0.065 0.000 2.220 66 Y HA -0.174 4.375 4.550 -0.001 0.000 0.291 66 Y C 2.758 178.534 175.900 -0.206 0.000 1.129 66 Y CA 1.304 59.284 58.100 -0.201 0.000 1.161 66 Y CB -0.189 38.039 38.460 -0.387 0.000 0.997 66 Y HN 0.168 nan 8.280 nan 0.000 0.522 67 Q N -0.051 119.628 119.800 -0.202 0.000 2.050 67 Q HA -0.218 4.121 4.340 -0.001 0.000 0.202 67 Q C 2.379 178.193 176.000 -0.310 0.000 0.980 67 Q CA 2.274 57.945 55.803 -0.220 0.000 0.840 67 Q CB -0.663 28.069 28.738 -0.010 0.000 0.898 67 Q HN 0.567 nan 8.270 nan 0.000 0.424 68 T N 0.471 114.853 114.554 -0.286 0.000 2.708 68 T HA -0.168 4.181 4.350 -0.001 0.000 0.266 68 T C 1.851 176.427 174.700 -0.206 0.000 1.037 68 T CA 1.775 63.738 62.100 -0.228 0.000 1.146 68 T CB -0.249 68.447 68.868 -0.287 0.000 0.865 68 T HN 0.252 nan 8.240 nan 0.000 0.435 69 M N 0.752 120.142 119.600 -0.350 0.000 2.082 69 M HA -0.120 4.359 4.480 -0.001 0.000 0.258 69 M C 2.385 178.308 176.300 -0.627 0.000 1.069 69 M CA 1.749 56.605 55.300 -0.740 0.000 1.102 69 M CB -0.963 31.042 32.600 -0.992 0.000 1.336 69 M HN 0.206 nan 8.290 nan 0.000 0.404 70 R N 0.516 120.575 120.500 -0.734 0.000 2.091 70 R HA -0.067 4.273 4.340 -0.001 0.000 0.238 70 R C 2.128 178.246 176.300 -0.302 0.000 1.136 70 R CA 2.002 57.740 56.100 -0.603 0.000 0.959 70 R CB -1.284 28.597 30.300 -0.698 0.000 0.856 70 R HN 0.584 nan 8.270 nan 0.000 0.437 71 A N 0.156 122.838 122.820 -0.230 0.000 1.930 71 A HA -0.124 4.195 4.320 -0.001 0.000 0.217 71 A C 1.778 179.334 177.584 -0.046 0.000 1.175 71 A CA 1.683 53.646 52.037 -0.124 0.000 0.627 71 A CB -0.405 18.527 19.000 -0.114 0.000 0.815 71 A HN 0.488 nan 8.150 nan 0.000 0.443 72 N N -0.154 118.559 118.700 0.023 0.000 2.415 72 N HA 0.001 4.740 4.740 -0.001 0.000 0.176 72 N C 1.578 177.197 175.510 0.182 0.000 1.042 72 N CA 0.998 54.182 53.050 0.224 0.000 0.902 72 N CB -0.179 38.529 38.487 0.370 0.000 0.986 72 N HN 0.402 nan 8.380 nan 0.000 0.447 73 V N -0.618 119.310 119.914 0.023 0.000 2.313 73 V HA -0.313 3.807 4.120 -0.001 0.000 0.253 73 V C 1.137 177.249 176.094 0.030 0.000 1.070 73 V CA 2.107 64.396 62.300 -0.018 0.000 1.057 73 V CB -0.755 31.010 31.823 -0.097 0.000 0.653 73 V HN 0.102 nan 8.190 nan 0.000 0.450 74 D N 0.204 120.636 120.400 0.053 0.000 2.183 74 D HA -0.023 4.616 4.640 -0.001 0.000 0.203 74 D C 1.611 177.986 176.300 0.125 0.000 0.969 74 D CA 1.533 55.577 54.000 0.073 0.000 0.842 74 D CB -0.234 40.599 40.800 0.056 0.000 0.957 74 D HN 0.727 nan 8.370 nan 0.000 0.484 75 F N 0.513 120.450 119.950 -0.023 0.000 2.797 75 F HA 0.295 4.822 4.527 -0.000 0.000 0.302 75 F C -0.315 175.475 175.800 -0.017 0.000 1.130 75 F CA -0.084 57.907 58.000 -0.016 0.000 1.387 75 F CB 0.115 39.102 39.000 -0.021 0.000 1.107 75 F HN -0.228 nan 8.300 nan 0.000 0.577 76 L N 2.228 123.308 121.223 -0.238 0.000 2.294 76 L HA 0.353 4.693 4.340 -0.001 0.000 0.283 76 L C -0.886 175.919 176.870 -0.109 0.000 1.015 76 L CA -0.646 53.981 54.840 -0.355 0.000 0.831 76 L CB 0.788 42.566 42.059 -0.468 0.000 1.217 76 L HN -0.026 nan 8.230 nan 0.000 0.420 77 N N 4.605 123.274 118.700 -0.052 0.000 2.426 77 N HA 0.382 5.121 4.740 -0.001 0.000 0.275 77 N C -2.580 172.952 175.510 0.037 0.000 1.019 77 N CA -1.577 51.489 53.050 0.025 0.000 0.941 77 N CB 1.403 39.909 38.487 0.032 0.000 1.123 77 N HN 0.190 nan 8.380 nan 0.000 0.486 78 P HA 0.175 nan 4.420 nan 0.000 0.276 78 P C 0.287 177.378 177.300 -0.348 0.000 1.230 78 P CA -0.232 62.504 63.100 -0.607 0.000 0.776 78 P CB 0.957 31.946 31.700 -1.185 0.000 0.888 79 I N 1.724 122.147 120.570 -0.245 0.000 3.883 79 I HA 0.179 4.348 4.170 -0.001 0.000 0.305 79 I C 0.114 176.331 176.117 0.167 0.000 1.247 79 I CA 1.084 62.353 61.300 -0.051 0.000 1.350 79 I CB 0.522 38.350 38.000 -0.286 0.000 1.194 79 I HN 0.288 nan 8.210 nan 0.000 0.441 80 Q N 0.731 120.556 119.800 0.042 0.000 2.377 80 Q HA 0.598 4.937 4.340 -0.001 0.000 0.279 80 Q C -1.808 174.212 176.000 0.034 0.000 1.049 80 Q CA -0.676 55.162 55.803 0.057 0.000 0.825 80 Q CB 3.314 32.014 28.738 -0.063 0.000 1.401 80 Q HN 0.187 nan 8.270 nan 0.000 0.404 81 L N 0.407 121.688 121.223 0.096 0.000 2.505 81 L HA 0.805 5.145 4.340 -0.001 0.000 0.266 81 L C -1.165 175.829 176.870 0.205 0.000 0.954 81 L CA -0.409 54.513 54.840 0.136 0.000 0.852 81 L CB 1.770 43.962 42.059 0.222 0.000 1.282 81 L HN 0.741 nan 8.230 nan 0.000 0.403 82 G N 5.107 114.021 108.800 0.190 0.000 2.388 82 G HA2 0.678 4.637 3.960 -0.001 0.000 0.330 82 G HA3 0.678 4.637 3.960 -0.001 0.000 0.330 82 G C -1.453 173.625 174.900 0.297 0.000 1.142 82 G CA -0.538 44.688 45.100 0.211 0.000 0.908 82 G HN 0.512 nan 8.290 nan 0.000 0.473 83 L N 1.163 122.600 121.223 0.357 0.000 2.410 83 L HA 0.624 4.963 4.340 -0.001 0.000 0.270 83 L C -0.214 176.853 176.870 0.328 0.000 0.983 83 L CA -0.808 54.240 54.840 0.346 0.000 0.822 83 L CB 2.433 44.730 42.059 0.397 0.000 1.285 83 L HN 0.563 nan 8.230 nan 0.000 0.409 84 S N 2.837 118.660 115.700 0.205 0.000 2.538 84 S HA 0.811 5.280 4.470 -0.001 0.000 0.288 84 S C -1.207 173.459 174.600 0.112 0.000 1.108 84 S CA -0.426 57.861 58.200 0.145 0.000 0.971 84 S CB 1.359 64.599 63.200 0.067 0.000 1.041 84 S HN 0.341 nan 8.310 nan 0.000 0.483 85 L N 3.452 124.749 121.223 0.123 0.000 2.362 85 L HA 0.856 5.195 4.340 -0.001 0.000 0.271 85 L C -0.125 176.766 176.870 0.035 0.000 1.002 85 L CA 0.041 54.941 54.840 0.101 0.000 0.818 85 L CB 1.914 44.079 42.059 0.177 0.000 1.298 85 L HN 0.874 nan 8.230 nan 0.000 0.420 86 S N -0.601 115.188 115.700 0.149 0.000 2.615 86 S HA 0.623 5.093 4.470 -0.001 0.000 0.268 86 S C -1.393 173.384 174.600 0.296 0.000 1.146 86 S CA -1.009 57.310 58.200 0.199 0.000 0.818 86 S CB 1.353 64.582 63.200 0.048 0.000 1.111 86 S HN 0.592 nan 8.310 nan 0.000 0.465 87 D N 0.814 121.367 120.400 0.256 0.000 2.478 87 D HA 0.640 5.280 4.640 -0.001 0.000 0.274 87 D C 1.633 177.767 176.300 -0.276 0.000 1.234 87 D CA -0.121 53.888 54.000 0.014 0.000 1.069 87 D CB 0.011 40.771 40.800 -0.067 0.000 1.113 87 D HN 0.817 nan 8.370 nan 0.000 0.571 88 A N -0.229 122.324 122.820 -0.446 0.000 1.978 88 A HA -0.232 4.087 4.320 -0.001 0.000 0.220 88 A C 1.650 179.072 177.584 -0.271 0.000 1.170 88 A CA 1.604 53.269 52.037 -0.621 0.000 0.636 88 A CB -1.158 17.667 19.000 -0.292 0.000 0.810 88 A HN 0.696 nan 8.150 nan 0.000 0.448 89 N N -1.116 117.501 118.700 -0.138 0.000 2.370 89 N HA 0.324 5.064 4.740 -0.001 0.000 0.198 89 N C 0.871 176.393 175.510 0.020 0.000 1.156 89 N CA 0.461 53.477 53.050 -0.057 0.000 0.839 89 N CB 0.231 38.699 38.487 -0.032 0.000 0.989 89 N HN 0.596 nan 8.380 nan 0.000 0.468 90 G N 0.659 109.477 108.800 0.029 0.000 2.148 90 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.254 90 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.254 90 G C -0.310 174.686 174.900 0.161 0.000 0.981 90 G CA -0.245 44.925 45.100 0.117 0.000 0.670 90 G HN 0.429 nan 8.290 nan 0.000 0.528 91 N N 0.286 119.078 118.700 0.155 0.000 2.508 91 N HA 0.509 5.248 4.740 -0.001 0.000 0.264 91 N C 0.118 175.664 175.510 0.059 0.000 1.216 91 N CA 0.211 53.388 53.050 0.211 0.000 0.943 91 N CB 0.600 39.227 38.487 0.233 0.000 1.113 91 N HN 0.302 nan 8.380 nan 0.000 0.447 92 K N 1.182 121.408 120.400 -0.289 0.000 2.443 92 K HA 0.459 4.778 4.320 -0.001 0.000 0.251 92 K C -2.628 173.693 176.600 -0.465 0.000 0.972 92 K CA -1.856 54.003 56.287 -0.713 0.000 0.833 92 K CB 1.893 33.607 32.500 -1.309 0.000 1.317 92 K HN 0.348 nan 8.250 nan 0.000 0.441 93 P HA -0.009 nan 4.420 nan 0.000 0.268 93 P C -0.549 176.698 177.300 -0.089 0.000 1.205 93 P CA 0.114 63.057 63.100 -0.263 0.000 0.771 93 P CB 0.721 32.233 31.700 -0.313 0.000 0.858 94 D N 0.765 121.176 120.400 0.017 0.000 2.149 94 D HA -0.030 4.609 4.640 -0.001 0.000 0.201 94 D C 0.425 176.710 176.300 -0.024 0.000 0.972 94 D CA 1.280 55.301 54.000 0.036 0.000 0.835 94 D CB 0.030 40.857 40.800 0.045 0.000 0.966 94 D HN 0.479 nan 8.370 nan 0.000 0.476 95 N N 0.015 118.692 118.700 -0.039 0.000 2.430 95 N HA 0.436 5.176 4.740 -0.001 0.000 0.292 95 N C 0.244 175.698 175.510 -0.093 0.000 1.051 95 N CA -0.180 52.828 53.050 -0.070 0.000 0.917 95 N CB 2.117 40.578 38.487 -0.043 0.000 1.164 95 N HN 0.069 nan 8.380 nan 0.000 0.484 96 G N 2.193 110.903 108.800 -0.149 0.000 2.781 96 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.683 96 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.683 96 G C -2.869 171.922 174.900 -0.182 0.000 1.390 96 G CA -1.116 43.892 45.100 -0.153 0.000 0.850 96 G HN 0.415 nan 8.290 nan 0.000 0.557 97 P HA 0.404 nan 4.420 nan 0.000 0.275 97 P C 0.215 177.172 177.300 -0.573 0.000 1.228 97 P CA 0.298 63.230 63.100 -0.279 0.000 0.786 97 P CB 1.830 33.322 31.700 -0.348 0.000 0.927 98 S N 0.184 115.476 115.700 -0.680 0.000 2.687 98 S HA 0.178 4.648 4.470 -0.001 0.000 0.247 98 S C 0.013 174.195 174.600 -0.697 0.000 1.050 98 S CA 0.013 57.846 58.200 -0.611 0.000 1.063 98 S CB 0.252 63.191 63.200 -0.434 0.000 1.039 98 S HN 0.567 nan 8.310 nan 0.000 0.580 99 T N 1.804 115.797 114.554 -0.934 0.000 2.921 99 T HA 0.485 4.834 4.350 -0.001 0.000 0.297 99 T C -1.632 172.604 174.700 -0.773 0.000 1.013 99 T CA -0.507 61.264 62.100 -0.548 0.000 0.990 99 T CB 0.956 69.652 68.868 -0.285 0.000 1.023 99 T HN 0.241 nan 8.240 nan 0.000 0.447 100 W N 1.905 123.093 121.300 -0.187 0.000 2.761 100 W HA 0.502 5.161 4.660 -0.001 0.000 0.340 100 W C -0.213 176.090 176.519 -0.360 0.000 1.072 100 W CA -0.739 56.385 57.345 -0.368 0.000 1.215 100 W CB 2.054 31.184 29.460 -0.551 0.000 1.420 100 W HN 0.504 nan 8.180 nan 0.000 0.519 101 Q N 2.425 122.037 119.800 -0.313 0.000 2.381 101 Q HA 0.335 4.675 4.340 -0.001 0.000 0.263 101 Q C -1.506 174.181 176.000 -0.523 0.000 1.030 101 Q CA -0.475 55.153 55.803 -0.292 0.000 0.772 101 Q CB 0.795 29.359 28.738 -0.290 0.000 1.232 101 Q HN 0.275 nan 8.270 nan 0.000 0.476 102 F N 2.559 122.297 119.950 -0.352 0.000 2.410 102 F HA 0.312 4.838 4.527 -0.001 0.000 0.348 102 F C 0.113 175.420 175.800 -0.822 0.000 1.106 102 F CA -0.346 57.273 58.000 -0.634 0.000 1.163 102 F CB 0.982 39.514 39.000 -0.779 0.000 1.129 102 F HN 0.496 nan 8.300 nan 0.000 0.516 103 N N 3.419 121.632 118.700 -0.811 0.000 2.446 103 N HA 0.425 5.165 4.740 -0.001 0.000 0.265 103 N C -1.145 174.084 175.510 -0.468 0.000 0.975 103 N CA -0.513 52.119 53.050 -0.696 0.000 0.928 103 N CB 0.980 38.555 38.487 -1.519 0.000 1.160 103 N HN 0.267 nan 8.380 nan 0.000 0.495 104 F N 0.678 120.700 119.950 0.120 0.000 2.380 104 F HA 0.237 4.764 4.527 -0.001 0.000 0.321 104 F C 1.391 177.403 175.800 0.352 0.000 1.103 104 F CA -0.988 57.119 58.000 0.179 0.000 1.067 104 F CB 0.633 39.687 39.000 0.090 0.000 1.265 104 F HN 0.383 nan 8.300 nan 0.000 0.517 105 E N 0.631 121.131 120.200 0.499 0.000 2.404 105 E HA 0.245 4.595 4.350 -0.001 0.000 0.261 105 E C -1.458 175.435 176.600 0.489 0.000 1.074 105 E CA -0.212 56.447 56.400 0.431 0.000 0.917 105 E CB 1.018 30.904 29.700 0.309 0.000 0.965 105 E HN 0.484 nan 8.360 nan 0.000 0.433 106 F N 1.685 121.797 119.950 0.270 0.000 2.588 106 F HA 0.208 4.735 4.527 -0.001 0.000 0.318 106 F C -1.789 174.106 175.800 0.159 0.000 1.155 106 F CA -1.222 56.901 58.000 0.205 0.000 0.967 106 F CB 2.026 41.173 39.000 0.245 0.000 1.236 106 F HN 0.499 nan 8.300 nan 0.000 0.455 107 D N 7.954 128.059 120.400 -0.491 0.000 2.396 107 D HA 0.421 5.060 4.640 -0.001 0.000 0.225 107 D C -2.056 173.818 176.300 -0.710 0.000 1.121 107 D CA -2.401 51.353 54.000 -0.410 0.000 0.853 107 D CB 1.860 42.524 40.800 -0.227 0.000 1.043 107 D HN 0.252 nan 8.370 nan 0.000 0.500 108 P HA -0.090 nan 4.420 nan 0.000 0.226 108 P C 0.206 177.364 177.300 -0.237 0.000 1.146 108 P CA 0.934 63.843 63.100 -0.319 0.000 0.773 108 P CB 0.191 31.846 31.700 -0.075 0.000 0.772 109 K N -0.550 119.723 120.400 -0.213 0.000 2.469 109 K HA 0.112 4.431 4.320 -0.001 0.000 0.201 109 K C 0.145 176.662 176.600 -0.137 0.000 1.028 109 K CA 0.171 56.376 56.287 -0.137 0.000 1.170 109 K CB 0.170 32.615 32.500 -0.092 0.000 0.874 109 K HN 0.204 nan 8.250 nan 0.000 0.507 110 K N 1.866 122.147 120.400 -0.197 0.000 2.358 110 K HA 0.080 4.399 4.320 -0.001 0.000 0.260 110 K C 0.204 176.746 176.600 -0.097 0.000 0.956 110 K CA -0.359 55.844 56.287 -0.142 0.000 0.834 110 K CB 1.349 33.747 32.500 -0.170 0.000 1.102 110 K HN 0.119 nan 8.250 nan 0.000 0.431 111 E N 4.636 124.808 120.200 -0.047 0.000 2.385 111 E HA -0.084 4.265 4.350 -0.001 0.000 0.201 111 E C 0.704 177.312 176.600 0.014 0.000 1.250 111 E CA 0.311 56.701 56.400 -0.016 0.000 1.104 111 E CB -0.552 29.145 29.700 -0.005 0.000 1.174 111 E HN 0.623 nan 8.360 nan 0.000 0.461 112 I N 0.461 121.041 120.570 0.016 0.000 2.623 112 I HA -0.229 3.940 4.170 -0.001 0.000 0.261 112 I C 1.582 177.732 176.117 0.055 0.000 1.204 112 I CA 0.998 62.325 61.300 0.045 0.000 1.444 112 I CB -0.599 37.445 38.000 0.073 0.000 1.094 112 I HN 0.352 nan 8.210 nan 0.000 0.451 113 M N -1.326 118.305 119.600 0.050 0.000 2.846 113 M HA 0.582 5.061 4.480 -0.001 0.000 0.282 113 M C -0.394 175.926 176.300 0.033 0.000 1.266 113 M CA -0.830 54.496 55.300 0.044 0.000 0.766 113 M CB 2.113 34.737 32.600 0.041 0.000 1.739 113 M HN -0.135 nan 8.290 nan 0.000 0.442 114 S N -0.975 114.745 115.700 0.033 0.000 2.648 114 S HA 0.478 4.948 4.470 -0.001 0.000 0.305 114 S C 0.795 175.409 174.600 0.023 0.000 1.094 114 S CA 0.058 58.274 58.200 0.027 0.000 0.983 114 S CB 1.401 64.620 63.200 0.032 0.000 1.101 114 S HN 0.921 nan 8.310 nan 0.000 0.514 115 T N -1.776 112.790 114.554 0.020 0.000 2.803 115 T HA -0.165 4.184 4.350 -0.001 0.000 0.269 115 T C 1.366 176.083 174.700 0.028 0.000 1.052 115 T CA 1.586 63.699 62.100 0.022 0.000 1.136 115 T CB -0.726 68.154 68.868 0.019 0.000 0.864 115 T HN 0.793 nan 8.240 nan 0.000 0.467 116 E N 0.840 121.056 120.200 0.026 0.000 2.106 116 E HA -0.103 4.247 4.350 -0.001 0.000 0.192 116 E C 2.249 178.867 176.600 0.030 0.000 0.984 116 E CA 1.124 57.540 56.400 0.027 0.000 0.806 116 E CB -0.163 29.551 29.700 0.024 0.000 0.750 116 E HN 0.587 nan 8.360 nan 0.000 0.458 117 S N 1.273 116.993 115.700 0.032 0.000 2.355 117 S HA -0.105 4.364 4.470 -0.001 0.000 0.222 117 S C 1.796 176.426 174.600 0.050 0.000 1.031 117 S CA 0.560 58.780 58.200 0.033 0.000 0.993 117 S CB -0.290 62.929 63.200 0.032 0.000 0.859 117 S HN 0.308 nan 8.310 nan 0.000 0.453 118 L N 2.403 123.660 121.223 0.056 0.000 2.013 118 L HA -0.145 4.194 4.340 -0.001 0.000 0.212 118 L C 2.188 179.128 176.870 0.118 0.000 1.073 118 L CA 2.038 56.936 54.840 0.096 0.000 0.753 118 L CB -1.229 40.862 42.059 0.052 0.000 0.890 118 L HN 0.220 nan 8.230 nan 0.000 0.432 119 E N -0.064 120.179 120.200 0.071 0.000 2.077 119 E HA -0.197 4.152 4.350 -0.001 0.000 0.193 119 E C 2.389 179.011 176.600 0.038 0.000 0.989 119 E CA 0.911 57.344 56.400 0.055 0.000 0.800 119 E CB -0.468 29.255 29.700 0.038 0.000 0.746 119 E HN 0.509 nan 8.360 nan 0.000 0.452 120 L N 0.397 121.638 121.223 0.030 0.000 2.013 120 L HA -0.235 4.104 4.340 -0.001 0.000 0.212 120 L C 2.607 179.474 176.870 -0.005 0.000 1.073 120 L CA 1.172 56.019 54.840 0.012 0.000 0.753 120 L CB -0.635 41.430 42.059 0.010 0.000 0.890 120 L HN 0.131 nan 8.230 nan 0.000 0.432 121 L N -1.113 120.111 121.223 0.003 0.000 1.976 121 L HA -0.211 4.128 4.340 -0.001 0.000 0.209 121 L C 2.888 179.702 176.870 -0.094 0.000 1.071 121 L CA 1.200 56.008 54.840 -0.053 0.000 0.746 121 L CB -0.676 41.386 42.059 0.005 0.000 0.890 121 L HN 0.192 nan 8.230 nan 0.000 0.432 122 R N 0.609 121.095 120.500 -0.024 0.000 2.133 122 R HA -0.236 4.104 4.340 -0.001 0.000 0.245 122 R C 2.342 178.613 176.300 -0.049 0.000 1.137 122 R CA 1.995 58.071 56.100 -0.040 0.000 0.947 122 R CB -0.393 29.941 30.300 0.057 0.000 0.865 122 R HN 0.405 nan 8.270 nan 0.000 0.437 123 K N -0.173 120.214 120.400 -0.021 0.000 2.097 123 K HA -0.092 4.227 4.320 -0.001 0.000 0.206 123 K C 2.077 178.656 176.600 -0.034 0.000 1.049 123 K CA 1.357 57.632 56.287 -0.019 0.000 0.933 123 K CB -0.258 32.239 32.500 -0.004 0.000 0.717 123 K HN 0.058 nan 8.250 nan 0.000 0.442 124 S N -0.212 115.460 115.700 -0.047 0.000 2.465 124 S HA -0.116 4.353 4.470 -0.001 0.000 0.241 124 S C 1.200 175.758 174.600 -0.069 0.000 1.000 124 S CA 1.415 59.582 58.200 -0.055 0.000 0.964 124 S CB -0.289 62.869 63.200 -0.071 0.000 0.763 124 S HN 0.580 nan 8.310 nan 0.000 0.512 125 G N 0.016 108.766 108.800 -0.083 0.000 2.143 125 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.175 125 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.175 125 G C -0.062 174.771 174.900 -0.112 0.000 1.004 125 G CA -0.089 44.962 45.100 -0.082 0.000 0.671 125 G HN 0.504 nan 8.290 nan 0.000 0.512 126 I N 1.234 121.683 120.570 -0.201 0.000 2.352 126 I HA 0.226 4.396 4.170 -0.001 0.000 0.290 126 I C 0.462 176.327 176.117 -0.421 0.000 1.036 126 I CA -0.350 60.746 61.300 -0.341 0.000 1.336 126 I CB 1.255 38.887 38.000 -0.614 0.000 1.407 126 I HN 0.250 nan 8.210 nan 0.000 0.497 127 N N 4.953 123.532 118.700 -0.202 0.000 2.501 127 N HA 0.252 4.992 4.740 -0.001 0.000 0.245 127 N C 0.467 175.969 175.510 -0.012 0.000 0.974 127 N CA -0.489 52.500 53.050 -0.102 0.000 0.941 127 N CB 0.686 39.183 38.487 0.018 0.000 1.122 127 N HN 0.353 nan 8.380 nan 0.000 0.507 128 F N 1.680 121.723 119.950 0.154 0.000 2.234 128 F HA -0.072 4.454 4.527 -0.001 0.000 0.299 128 F C 2.322 178.265 175.800 0.238 0.000 1.087 128 F CA 0.788 58.913 58.000 0.207 0.000 1.340 128 F CB -0.204 38.903 39.000 0.178 0.000 1.031 128 F HN 0.645 nan 8.300 nan 0.000 0.500 129 E N 0.713 121.089 120.200 0.294 0.000 2.077 129 E HA -0.228 4.121 4.350 -0.001 0.000 0.193 129 E C 2.072 178.732 176.600 0.100 0.000 0.989 129 E CA 1.358 57.861 56.400 0.172 0.000 0.800 129 E CB 0.008 29.759 29.700 0.086 0.000 0.746 129 E HN 0.368 nan 8.360 nan 0.000 0.452 130 K N -0.469 119.947 120.400 0.026 0.000 2.057 130 K HA -0.142 4.177 4.320 -0.001 0.000 0.207 130 K C 2.249 178.825 176.600 -0.040 0.000 1.049 130 K CA 1.221 57.371 56.287 -0.228 0.000 0.931 130 K CB -0.235 31.985 32.500 -0.467 0.000 0.714 130 K HN 0.338 nan 8.250 nan 0.000 0.440 131 H N 0.500 119.738 119.070 0.281 0.000 2.357 131 H HA -0.108 4.447 4.556 -0.001 0.000 0.301 131 H C 2.120 177.654 175.328 0.343 0.000 1.082 131 H CA 1.386 57.684 56.048 0.418 0.000 1.342 131 H CB 0.239 30.233 29.762 0.387 0.000 1.389 131 H HN 0.388 nan 8.280 nan 0.000 0.511 132 E N 0.628 121.073 120.200 0.408 0.000 2.150 132 E HA -0.137 4.213 4.350 -0.001 0.000 0.193 132 E C 1.326 178.028 176.600 0.171 0.000 0.985 132 E CA 0.888 57.455 56.400 0.278 0.000 0.814 132 E CB 0.285 30.122 29.700 0.229 0.000 0.752 132 E HN 0.357 nan 8.360 nan 0.000 0.466 133 N N -0.316 118.452 118.700 0.113 0.000 2.432 133 N HA 0.051 4.790 4.740 -0.001 0.000 0.174 133 N C 1.403 176.938 175.510 0.041 0.000 1.037 133 N CA 0.629 53.709 53.050 0.051 0.000 0.892 133 N CB 0.393 38.874 38.487 -0.009 0.000 1.049 133 N HN 0.223 nan 8.380 nan 0.000 0.442 134 L N -0.425 120.813 121.223 0.025 0.000 2.817 134 L HA 0.413 4.752 4.340 -0.001 0.000 0.248 134 L C 1.061 178.134 176.870 0.339 0.000 1.133 134 L CA -0.371 54.515 54.840 0.077 0.000 0.935 134 L CB 0.165 42.079 42.059 -0.243 0.000 1.266 134 L HN -0.095 nan 8.230 nan 0.000 0.535 135 G N 2.232 111.246 108.800 0.356 0.000 2.391 135 G HA2 0.252 4.211 3.960 -0.001 0.000 0.234 135 G HA3 0.252 4.211 3.960 -0.001 0.000 0.234 135 G C 0.098 175.163 174.900 0.275 0.000 1.284 135 G CA -0.239 45.072 45.100 0.352 0.000 0.873 135 G HN 0.259 nan 8.290 nan 0.000 0.549 136 I N -0.160 120.522 120.570 0.185 0.000 2.612 136 I HA 0.338 4.507 4.170 -0.001 0.000 0.295 136 I C -0.079 176.238 176.117 0.333 0.000 1.011 136 I CA -0.977 60.449 61.300 0.210 0.000 1.326 136 I CB 1.521 39.595 38.000 0.123 0.000 1.427 136 I HN 0.330 nan 8.210 nan 0.000 0.537 137 D N 4.172 124.767 120.400 0.326 0.000 2.348 137 D HA 0.057 4.696 4.640 -0.001 0.000 0.253 137 D C 1.034 177.601 176.300 0.445 0.000 1.161 137 D CA -0.145 54.067 54.000 0.353 0.000 0.876 137 D CB 1.975 42.955 40.800 0.299 0.000 1.160 137 D HN 0.542 nan 8.370 nan 0.000 0.459 138 V N 5.107 125.287 119.914 0.444 0.000 2.469 138 V HA -0.244 3.875 4.120 -0.001 0.000 0.251 138 V C 1.923 178.251 176.094 0.390 0.000 1.064 138 V CA 1.292 63.839 62.300 0.412 0.000 1.066 138 V CB -0.687 31.246 31.823 0.183 0.000 0.667 138 V HN 0.589 nan 8.190 nan 0.000 0.461 139 F N 1.090 121.155 119.950 0.191 0.000 2.113 139 F HA -0.117 4.410 4.527 -0.001 0.000 0.297 139 F C 2.383 178.242 175.800 0.097 0.000 1.103 139 F CA 1.980 60.051 58.000 0.118 0.000 1.248 139 F CB -0.282 38.770 39.000 0.087 0.000 0.999 139 F HN 0.182 nan 8.300 nan 0.000 0.475 140 E N -0.669 119.605 120.200 0.124 0.000 2.118 140 E HA -0.265 4.085 4.350 -0.001 0.000 0.195 140 E C 2.153 178.668 176.600 -0.142 0.000 0.992 140 E CA 1.495 57.882 56.400 -0.020 0.000 0.804 140 E CB -0.502 29.288 29.700 0.150 0.000 0.741 140 E HN 0.490 nan 8.360 nan 0.000 0.458 141 F N 1.638 121.540 119.950 -0.080 0.000 2.102 141 F HA -0.243 4.283 4.527 -0.001 0.000 0.298 141 F C 2.554 178.208 175.800 -0.244 0.000 1.105 141 F CA 1.854 59.788 58.000 -0.109 0.000 1.239 141 F CB -0.442 38.680 39.000 0.202 0.000 0.991 141 F HN -0.034 nan 8.300 nan 0.000 0.474 142 S N -0.464 115.096 115.700 -0.233 0.000 2.383 142 S HA -0.262 4.207 4.470 -0.001 0.000 0.227 142 S C 1.962 176.235 174.600 -0.545 0.000 1.026 142 S CA 1.121 59.083 58.200 -0.397 0.000 0.981 142 S CB -0.815 62.257 63.200 -0.213 0.000 0.818 142 S HN 0.543 nan 8.310 nan 0.000 0.472 143 Q N 1.561 121.008 119.800 -0.588 0.000 2.079 143 Q HA 0.110 4.449 4.340 -0.001 0.000 0.200 143 Q C 2.029 177.700 176.000 -0.548 0.000 0.974 143 Q CA 1.564 57.042 55.803 -0.543 0.000 0.840 143 Q CB -0.763 27.648 28.738 -0.546 0.000 0.898 143 Q HN 0.664 nan 8.270 nan 0.000 0.430 144 L N -0.278 120.505 121.223 -0.734 0.000 2.083 144 L HA -0.164 4.175 4.340 -0.001 0.000 0.209 144 L C 2.235 178.440 176.870 -1.108 0.000 1.083 144 L CA 0.712 54.925 54.840 -1.045 0.000 0.752 144 L CB -0.537 40.521 42.059 -1.668 0.000 0.899 144 L HN 0.309 nan 8.230 nan 0.000 0.433 145 L N -0.726 119.889 121.223 -1.014 0.000 2.017 145 L HA -0.217 4.122 4.340 -0.001 0.000 0.208 145 L C 2.474 179.138 176.870 -0.344 0.000 1.073 145 L CA 1.794 56.288 54.840 -0.577 0.000 0.745 145 L CB -0.455 41.235 42.059 -0.614 0.000 0.894 145 L HN 0.173 nan 8.230 nan 0.000 0.432 146 M N -0.721 118.646 119.600 -0.388 0.000 2.202 146 M HA -0.173 4.306 4.480 -0.001 0.000 0.262 146 M C 0.611 176.790 176.300 -0.202 0.000 1.063 146 M CA 1.465 56.589 55.300 -0.295 0.000 1.097 146 M CB -0.705 31.702 32.600 -0.322 0.000 1.382 146 M HN 0.337 nan 8.290 nan 0.000 0.413 147 D N -1.143 119.121 120.400 -0.227 0.000 2.424 147 D HA 0.085 4.724 4.640 -0.001 0.000 0.220 147 D C 1.630 177.863 176.300 -0.112 0.000 1.150 147 D CA 0.260 54.171 54.000 -0.148 0.000 0.831 147 D CB 0.102 40.812 40.800 -0.149 0.000 0.981 147 D HN 0.335 nan 8.370 nan 0.000 0.500 148 S N -0.289 115.350 115.700 -0.102 0.000 2.414 148 S HA 0.107 4.576 4.470 -0.001 0.000 0.227 148 S C 1.853 176.470 174.600 0.028 0.000 1.022 148 S CA 0.982 59.183 58.200 0.001 0.000 0.958 148 S CB 0.093 63.358 63.200 0.107 0.000 0.797 148 S HN 0.282 nan 8.310 nan 0.000 0.493 149 G N 0.674 109.487 108.800 0.023 0.000 2.179 149 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.220 149 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.220 149 G C 0.532 175.473 174.900 0.068 0.000 0.990 149 G CA 0.259 45.381 45.100 0.037 0.000 0.646 149 G HN 0.481 nan 8.290 nan 0.000 0.517 150 L N -0.170 121.117 121.223 0.107 0.000 2.477 150 L HA 0.383 4.722 4.340 -0.001 0.000 0.220 150 L C 1.245 178.333 176.870 0.363 0.000 1.106 150 L CA 0.334 55.295 54.840 0.201 0.000 0.851 150 L CB -0.370 41.830 42.059 0.234 0.000 0.994 150 L HN 0.188 nan 8.230 nan 0.000 0.462 151 M N -0.087 119.633 119.600 0.201 0.000 2.444 151 M HA 0.277 4.756 4.480 -0.001 0.000 0.319 151 M C 0.567 176.930 176.300 0.105 0.000 1.183 151 M CA -0.519 54.857 55.300 0.127 0.000 1.032 151 M CB 1.208 33.788 32.600 -0.034 0.000 1.569 151 M HN 0.043 nan 8.290 nan 0.000 0.468 152 M N 1.384 121.041 119.600 0.095 0.000 2.175 152 M HA -0.233 4.246 4.480 -0.001 0.000 0.192 152 M C -0.757 175.576 176.300 0.054 0.000 0.473 152 M CA 0.898 56.238 55.300 0.066 0.000 0.414 152 M CB -1.463 31.187 32.600 0.083 0.000 1.069 152 M HN 0.584 nan 8.290 nan 0.000 0.933 153 D N 0.431 120.876 120.400 0.075 0.000 2.452 153 D HA 0.099 4.739 4.640 -0.001 0.000 0.226 153 D C 0.502 176.849 176.300 0.079 0.000 1.366 153 D CA -0.225 53.815 54.000 0.066 0.000 0.986 153 D CB 0.819 41.662 40.800 0.072 0.000 1.420 153 D HN 0.446 nan 8.370 nan 0.000 0.583 154 D N 1.328 121.759 120.400 0.052 0.000 2.351 154 D HA -0.169 4.470 4.640 -0.001 0.000 0.216 154 D C 1.060 177.401 176.300 0.067 0.000 0.968 154 D CA 0.608 54.645 54.000 0.060 0.000 0.899 154 D CB 0.056 40.877 40.800 0.035 0.000 0.907 154 D HN 0.233 nan 8.370 nan 0.000 0.514 155 S N -0.422 115.312 115.700 0.056 0.000 2.603 155 S HA 0.076 4.545 4.470 -0.001 0.000 0.229 155 S C 0.829 175.451 174.600 0.036 0.000 0.972 155 S CA -0.388 57.841 58.200 0.049 0.000 0.935 155 S CB -0.112 63.111 63.200 0.038 0.000 0.769 155 S HN 0.090 nan 8.310 nan 0.000 0.536 156 V N 2.154 122.093 119.914 0.042 0.000 2.435 156 V HA 0.441 4.560 4.120 -0.001 0.000 0.290 156 V C -0.142 175.940 176.094 -0.020 0.000 1.030 156 V CA -0.523 61.767 62.300 -0.016 0.000 0.881 156 V CB 1.620 33.454 31.823 0.019 0.000 0.983 156 V HN 0.315 nan 8.190 nan 0.000 0.445 157 T N 4.069 118.486 114.554 -0.227 0.000 2.779 157 T HA 0.421 4.771 4.350 -0.001 0.000 0.280 157 T C -0.843 173.753 174.700 -0.173 0.000 0.987 157 T CA -0.230 61.762 62.100 -0.180 0.000 0.966 157 T CB 0.634 69.180 68.868 -0.537 0.000 0.933 157 T HN 0.553 nan 8.240 nan 0.000 0.442 158 W N 3.284 124.606 121.300 0.037 0.000 2.417 158 W HA 0.592 5.252 4.660 -0.001 0.000 0.317 158 W C -0.382 176.151 176.519 0.024 0.000 1.121 158 W CA -0.981 56.415 57.345 0.084 0.000 1.208 158 W CB 0.770 30.356 29.460 0.210 0.000 1.253 158 W HN 0.315 nan 8.180 nan 0.000 0.533 159 I N 3.706 124.367 120.570 0.152 0.000 2.406 159 I HA 0.392 4.561 4.170 -0.001 0.000 0.290 159 I C 0.374 176.592 176.117 0.168 0.000 0.999 159 I CA -0.734 60.544 61.300 -0.035 0.000 1.124 159 I CB 0.744 38.594 38.000 -0.249 0.000 1.289 159 I HN 0.450 nan 8.210 nan 0.000 0.441 160 T N 2.627 117.265 114.554 0.141 0.000 2.864 160 T HA 0.687 5.036 4.350 -0.001 0.000 0.289 160 T C -1.409 173.433 174.700 0.237 0.000 1.082 160 T CA -0.767 61.477 62.100 0.240 0.000 1.009 160 T CB 2.470 71.512 68.868 0.289 0.000 1.234 160 T HN 0.343 nan 8.240 nan 0.000 0.526 161 Y N 0.723 121.102 120.300 0.132 0.000 2.330 161 Y HA 0.370 4.919 4.550 -0.001 0.000 0.324 161 Y C -0.110 175.903 175.900 0.189 0.000 1.093 161 Y CA -0.440 57.710 58.100 0.083 0.000 1.103 161 Y CB 0.607 39.127 38.460 0.099 0.000 1.183 161 Y HN 0.997 nan 8.280 nan 0.000 0.433 162 H N 2.681 121.771 119.070 0.034 0.000 2.748 162 H HA -0.175 4.380 4.556 -0.001 0.000 0.322 162 H C 0.760 176.214 175.328 0.211 0.000 1.208 162 H CA 0.635 56.769 56.048 0.144 0.000 1.151 162 H CB -1.094 28.816 29.762 0.246 0.000 1.505 162 H HN 0.753 nan 8.280 nan 0.000 0.429 163 A N -0.135 122.828 122.820 0.239 0.000 2.176 163 A HA 0.324 4.644 4.320 -0.001 0.000 0.214 163 A C 1.976 179.698 177.584 0.229 0.000 1.327 163 A CA 0.996 53.202 52.037 0.280 0.000 1.015 163 A CB -0.379 18.826 19.000 0.341 0.000 0.818 163 A HN 0.647 nan 8.150 nan 0.000 0.500 164 A N -0.772 122.151 122.820 0.172 0.000 1.844 164 A HA 0.094 4.413 4.320 -0.001 0.000 0.212 164 A C 1.846 179.452 177.584 0.037 0.000 1.221 164 A CA 1.151 53.192 52.037 0.006 0.000 0.607 164 A CB -0.660 18.148 19.000 -0.319 0.000 0.878 164 A HN 0.543 nan 8.150 nan 0.000 0.451 165 Y N 1.046 121.423 120.300 0.128 0.000 2.293 165 Y HA -0.163 4.386 4.550 -0.001 0.000 0.291 165 Y C 2.246 178.329 175.900 0.305 0.000 1.137 165 Y CA 1.341 59.504 58.100 0.105 0.000 1.202 165 Y CB -0.091 38.375 38.460 0.009 0.000 0.990 165 Y HN 0.337 nan 8.280 nan 0.000 0.537 166 D N -0.002 120.717 120.400 0.533 0.000 2.087 166 D HA -0.171 4.469 4.640 -0.001 0.000 0.192 166 D C 2.106 178.659 176.300 0.421 0.000 0.993 166 D CA 1.300 55.648 54.000 0.580 0.000 0.828 166 D CB -0.492 40.582 40.800 0.456 0.000 0.968 166 D HN 0.190 nan 8.370 nan 0.000 0.448 167 L N 1.076 122.474 121.223 0.292 0.000 2.046 167 L HA -0.047 4.292 4.340 -0.001 0.000 0.208 167 L C 2.611 179.648 176.870 0.279 0.000 1.077 167 L CA 1.713 56.669 54.840 0.193 0.000 0.747 167 L CB -1.329 40.825 42.059 0.159 0.000 0.896 167 L HN 0.083 nan 8.230 nan 0.000 0.432 168 G N -1.059 107.907 108.800 0.277 0.000 2.440 168 G HA2 -0.356 3.603 3.960 -0.001 0.000 0.218 168 G HA3 -0.356 3.603 3.960 -0.001 0.000 0.218 168 G C 1.600 176.561 174.900 0.102 0.000 1.154 168 G CA 0.952 46.081 45.100 0.047 0.000 0.767 168 G HN 0.406 nan 8.290 nan 0.000 0.552 169 F N 1.308 121.310 119.950 0.086 0.000 2.084 169 F HA 0.101 4.627 4.527 -0.001 0.000 0.296 169 F C 2.357 178.228 175.800 0.118 0.000 1.111 169 F CA 1.015 59.095 58.000 0.134 0.000 1.224 169 F CB -0.652 38.563 39.000 0.359 0.000 0.991 169 F HN 0.057 nan 8.300 nan 0.000 0.471 170 L N 0.171 121.068 121.223 -0.543 0.000 1.989 170 L HA -0.265 4.074 4.340 -0.001 0.000 0.211 170 L C 2.626 179.300 176.870 -0.326 0.000 1.071 170 L CA 1.159 55.610 54.840 -0.648 0.000 0.749 170 L CB -0.838 41.005 42.059 -0.360 0.000 0.890 170 L HN 0.212 nan 8.230 nan 0.000 0.431 171 I N 0.130 120.640 120.570 -0.101 0.000 2.454 171 I HA -0.286 3.883 4.170 -0.001 0.000 0.254 171 I C 2.357 178.457 176.117 -0.028 0.000 1.156 171 I CA 1.297 62.609 61.300 0.019 0.000 1.433 171 I CB -1.271 36.862 38.000 0.222 0.000 1.082 171 I HN 0.489 nan 8.210 nan 0.000 0.432 172 N N 1.621 120.294 118.700 -0.044 0.000 2.148 172 N HA -0.133 4.606 4.740 -0.001 0.000 0.186 172 N C 2.083 177.570 175.510 -0.038 0.000 1.031 172 N CA 1.601 54.632 53.050 -0.031 0.000 0.848 172 N CB 0.161 38.659 38.487 0.019 0.000 1.005 172 N HN 0.436 nan 8.380 nan 0.000 0.427 173 I N -0.875 119.656 120.570 -0.065 0.000 2.163 173 I HA -0.152 4.017 4.170 -0.001 0.000 0.240 173 I C 1.963 178.037 176.117 -0.072 0.000 1.081 173 I CA 0.897 62.181 61.300 -0.026 0.000 1.353 173 I CB -0.680 37.310 38.000 -0.017 0.000 1.054 173 I HN -0.072 nan 8.210 nan 0.000 0.407 174 L N 0.498 121.610 121.223 -0.185 0.000 2.450 174 L HA 0.005 4.344 4.340 -0.001 0.000 0.225 174 L C 1.230 178.006 176.870 -0.157 0.000 1.145 174 L CA 1.612 56.307 54.840 -0.242 0.000 0.801 174 L CB -0.767 41.056 42.059 -0.393 0.000 0.924 174 L HN 0.399 nan 8.230 nan 0.000 0.447 175 M N -1.809 117.739 119.600 -0.086 0.000 2.849 175 M HA 0.208 4.687 4.480 -0.001 0.000 0.299 175 M C 0.700 176.978 176.300 -0.036 0.000 1.223 175 M CA -0.575 54.685 55.300 -0.067 0.000 0.856 175 M CB 0.916 33.423 32.600 -0.154 0.000 1.680 175 M HN -0.227 nan 8.290 nan 0.000 0.506 176 N N 1.075 119.747 118.700 -0.046 0.000 2.648 176 N HA -0.052 4.687 4.740 -0.001 0.000 0.210 176 N C -0.680 174.815 175.510 -0.024 0.000 1.464 176 N CA 0.346 53.386 53.050 -0.016 0.000 0.890 176 N CB -0.478 37.997 38.487 -0.021 0.000 1.179 176 N HN 0.512 nan 8.380 nan 0.000 0.476 177 D N -1.278 119.108 120.400 -0.023 0.000 3.077 177 D HA -0.167 4.473 4.640 -0.001 0.000 0.217 177 D C -0.973 175.301 176.300 -0.044 0.000 1.162 177 D CA 0.858 54.847 54.000 -0.019 0.000 0.943 177 D CB -1.209 39.589 40.800 -0.003 0.000 1.122 177 D HN 0.269 nan 8.370 nan 0.000 0.413 178 S N 0.825 116.478 115.700 -0.080 0.000 2.955 178 S HA 0.255 4.725 4.470 -0.001 0.000 0.294 178 S C 0.567 175.084 174.600 -0.138 0.000 1.198 178 S CA -0.468 57.671 58.200 -0.103 0.000 1.008 178 S CB 0.722 63.847 63.200 -0.126 0.000 1.279 178 S HN 0.129 nan 8.310 nan 0.000 0.508 179 M N 3.993 123.541 119.600 -0.087 0.000 2.188 179 M HA 0.292 4.771 4.480 -0.001 0.000 0.354 179 M C -2.314 173.965 176.300 -0.035 0.000 1.342 179 M CA -2.479 52.777 55.300 -0.073 0.000 1.117 179 M CB -0.090 32.469 32.600 -0.069 0.000 1.670 179 M HN 0.191 nan 8.290 nan 0.000 0.466 180 P HA 0.038 nan 4.420 nan 0.000 0.267 180 P C 0.017 177.396 177.300 0.132 0.000 1.201 180 P CA 0.163 63.323 63.100 0.101 0.000 0.775 180 P CB 0.494 32.340 31.700 0.243 0.000 0.854 181 N N 1.125 119.890 118.700 0.110 0.000 2.336 181 N HA 0.018 4.757 4.740 -0.001 0.000 0.189 181 N C 0.001 175.594 175.510 0.137 0.000 1.113 181 N CA 0.355 53.467 53.050 0.104 0.000 0.858 181 N CB -0.368 38.151 38.487 0.053 0.000 0.970 181 N HN 0.512 nan 8.380 nan 0.000 0.471 182 N N -1.480 117.272 118.700 0.087 0.000 2.961 182 N HA 0.051 4.790 4.740 -0.001 0.000 0.245 182 N C 0.313 175.516 175.510 -0.513 0.000 1.404 182 N CA -0.480 52.500 53.050 -0.116 0.000 0.880 182 N CB 1.571 40.020 38.487 -0.064 0.000 1.461 182 N HN -0.285 nan 8.380 nan 0.000 0.510 183 K N 0.686 120.576 120.400 -0.850 0.000 2.189 183 K HA -0.261 4.059 4.320 -0.001 0.000 0.207 183 K C 1.506 177.952 176.600 -0.257 0.000 1.046 183 K CA 2.362 58.189 56.287 -0.768 0.000 0.928 183 K CB -0.058 32.137 32.500 -0.508 0.000 0.720 183 K HN 0.676 nan 8.250 nan 0.000 0.458 184 E N 0.105 120.214 120.200 -0.150 0.000 2.006 184 E HA -0.203 4.147 4.350 -0.001 0.000 0.192 184 E C 1.331 177.970 176.600 0.064 0.000 0.993 184 E CA 1.911 58.294 56.400 -0.029 0.000 0.808 184 E CB -0.226 29.453 29.700 -0.034 0.000 0.764 184 E HN 0.449 nan 8.360 nan 0.000 0.449 185 D N -0.083 120.373 120.400 0.093 0.000 2.178 185 D HA -0.144 4.495 4.640 -0.001 0.000 0.201 185 D C 1.547 178.115 176.300 0.446 0.000 0.980 185 D CA 0.985 55.140 54.000 0.258 0.000 0.842 185 D CB -0.260 40.691 40.800 0.252 0.000 0.948 185 D HN 0.209 nan 8.370 nan 0.000 0.472 186 F N 1.933 121.958 119.950 0.125 0.000 2.075 186 F HA -0.142 4.384 4.527 -0.001 0.000 0.297 186 F C 1.933 177.783 175.800 0.083 0.000 1.113 186 F CA 1.473 59.555 58.000 0.138 0.000 1.218 186 F CB -0.367 38.690 39.000 0.096 0.000 0.984 186 F HN -0.083 nan 8.300 nan 0.000 0.472 187 E N -0.962 119.103 120.200 -0.224 0.000 2.077 187 E HA -0.290 4.059 4.350 -0.001 0.000 0.193 187 E C 2.049 178.371 176.600 -0.464 0.000 0.989 187 E CA 1.494 57.582 56.400 -0.521 0.000 0.800 187 E CB -0.787 28.785 29.700 -0.213 0.000 0.746 187 E HN 0.641 nan 8.360 nan 0.000 0.452 188 W N 0.912 122.084 121.300 -0.214 0.000 2.311 188 W HA -0.253 4.406 4.660 -0.001 0.000 0.326 188 W C 1.731 178.077 176.519 -0.287 0.000 1.239 188 W CA 1.843 59.078 57.345 -0.184 0.000 1.258 188 W CB -0.767 28.559 29.460 -0.224 0.000 1.165 188 W HN 0.082 nan 8.180 nan 0.000 0.466 189 W N -0.151 121.146 121.300 -0.006 0.000 2.321 189 W HA -0.262 4.397 4.660 -0.001 0.000 0.306 189 W C 2.405 178.624 176.519 -0.501 0.000 1.217 189 W CA 2.160 59.352 57.345 -0.253 0.000 1.257 189 W CB -1.248 28.202 29.460 -0.018 0.000 1.145 189 W HN -0.291 nan 8.180 nan 0.000 0.509 190 V N -0.241 119.465 119.914 -0.346 0.000 2.287 190 V HA -0.361 3.759 4.120 -0.001 0.000 0.248 190 V C 2.294 178.054 176.094 -0.557 0.000 1.053 190 V CA 2.130 64.108 62.300 -0.536 0.000 1.027 190 V CB -1.137 30.151 31.823 -0.891 0.000 0.646 190 V HN 0.241 nan 8.190 nan 0.000 0.447 191 H N -0.158 118.603 119.070 -0.514 0.000 2.422 191 H HA -0.129 4.427 4.556 -0.001 0.000 0.298 191 H C 2.474 177.488 175.328 -0.523 0.000 1.098 191 H CA 1.498 57.246 56.048 -0.500 0.000 1.315 191 H CB -0.140 29.338 29.762 -0.474 0.000 1.382 191 H HN 0.464 nan 8.280 nan 0.000 0.523 192 Q N -0.026 119.425 119.800 -0.583 0.000 2.020 192 Q HA -0.073 4.266 4.340 -0.001 0.000 0.198 192 Q C 2.346 178.139 176.000 -0.344 0.000 0.974 192 Q CA 1.044 56.467 55.803 -0.634 0.000 0.829 192 Q CB -0.597 27.512 28.738 -1.048 0.000 0.894 192 Q HN 0.621 nan 8.270 nan 0.000 0.433 193 Y N -0.691 119.457 120.300 -0.254 0.000 2.314 193 Y HA 0.035 4.584 4.550 -0.001 0.000 0.293 193 Y C 1.132 176.863 175.900 -0.280 0.000 1.129 193 Y CA 0.128 58.099 58.100 -0.215 0.000 1.201 193 Y CB 0.414 38.760 38.460 -0.190 0.000 0.999 193 Y HN 0.010 nan 8.280 nan 0.000 0.541 194 M N 1.322 120.792 119.600 -0.217 0.000 2.066 194 M HA 0.175 4.655 4.480 -0.001 0.000 0.264 194 M C -1.997 174.193 176.300 -0.184 0.000 0.886 194 M CA -1.619 53.502 55.300 -0.297 0.000 0.810 194 M CB 1.305 33.536 32.600 -0.615 0.000 1.451 194 M HN -0.139 nan 8.290 nan 0.000 0.373 195 P HA -0.113 nan 4.420 nan 0.000 0.221 195 P C -0.107 177.196 177.300 0.006 0.000 1.145 195 P CA 1.357 64.421 63.100 -0.059 0.000 0.795 195 P CB 0.153 31.828 31.700 -0.040 0.000 0.775 196 N N -0.420 118.338 118.700 0.098 0.000 2.577 196 N HA 0.303 5.042 4.740 -0.001 0.000 0.275 196 N C -1.304 174.392 175.510 0.310 0.000 1.091 196 N CA -0.939 52.205 53.050 0.156 0.000 0.843 196 N CB 0.369 38.943 38.487 0.144 0.000 1.295 196 N HN 0.013 nan 8.380 nan 0.000 0.530 197 F N 1.530 121.453 119.950 -0.046 0.000 2.685 197 F HA 0.730 5.257 4.527 -0.001 0.000 0.315 197 F C -1.890 173.780 175.800 -0.217 0.000 1.126 197 F CA -0.914 57.103 58.000 0.027 0.000 0.950 197 F CB 1.580 40.641 39.000 0.101 0.000 1.360 197 F HN 0.122 nan 8.300 nan 0.000 0.469 198 Y N 0.458 120.454 120.300 -0.507 0.000 2.534 198 Y HA 0.298 4.848 4.550 -0.001 0.000 0.345 198 Y C -1.247 174.260 175.900 -0.656 0.000 1.031 198 Y CA -1.035 56.739 58.100 -0.542 0.000 1.022 198 Y CB 1.713 40.075 38.460 -0.162 0.000 1.292 198 Y HN 0.578 nan 8.280 nan 0.000 0.459 199 D N 2.961 123.144 120.400 -0.361 0.000 2.412 199 D HA 0.090 4.729 4.640 -0.001 0.000 0.224 199 D C 0.607 176.848 176.300 -0.098 0.000 1.093 199 D CA -0.221 53.629 54.000 -0.249 0.000 0.850 199 D CB 1.515 42.170 40.800 -0.241 0.000 1.046 199 D HN 0.590 nan 8.370 nan 0.000 0.507 200 L N 5.612 126.833 121.223 -0.003 0.000 2.043 200 L HA -0.167 4.172 4.340 -0.001 0.000 0.212 200 L C 1.754 178.560 176.870 -0.107 0.000 1.075 200 L CA 1.743 56.653 54.840 0.116 0.000 0.752 200 L CB -0.832 41.466 42.059 0.398 0.000 0.891 200 L HN 0.498 nan 8.230 nan 0.000 0.432 201 N N -0.410 117.880 118.700 -0.684 0.000 2.149 201 N HA -0.208 4.531 4.740 -0.001 0.000 0.188 201 N C 1.843 177.172 175.510 -0.302 0.000 1.019 201 N CA 1.449 53.987 53.050 -0.853 0.000 0.857 201 N CB -0.157 37.390 38.487 -1.566 0.000 0.997 201 N HN 0.385 nan 8.380 nan 0.000 0.426 202 L N 0.966 122.053 121.223 -0.225 0.000 2.005 202 L HA -0.079 4.261 4.340 -0.001 0.000 0.207 202 L C 2.439 179.269 176.870 -0.066 0.000 1.072 202 L CA 0.910 55.701 54.840 -0.082 0.000 0.744 202 L CB -1.071 40.987 42.059 -0.001 0.000 0.895 202 L HN 0.009 nan 8.230 nan 0.000 0.433 203 V N -0.874 119.002 119.914 -0.064 0.000 2.332 203 V HA -0.342 3.777 4.120 -0.001 0.000 0.248 203 V C 2.304 178.394 176.094 -0.007 0.000 1.055 203 V CA 1.755 63.990 62.300 -0.108 0.000 1.038 203 V CB -0.856 30.788 31.823 -0.298 0.000 0.651 203 V HN 0.417 nan 8.190 nan 0.000 0.450 204 Y N 1.265 121.497 120.300 -0.113 0.000 2.293 204 Y HA -0.153 4.397 4.550 -0.001 0.000 0.291 204 Y C 2.393 178.278 175.900 -0.026 0.000 1.137 204 Y CA 1.803 59.872 58.100 -0.051 0.000 1.202 204 Y CB -0.301 38.163 38.460 0.005 0.000 0.990 204 Y HN 0.208 nan 8.280 nan 0.000 0.537 205 K N 0.472 120.822 120.400 -0.083 0.000 1.985 205 K HA -0.159 4.160 4.320 -0.001 0.000 0.210 205 K C 1.815 178.335 176.600 -0.132 0.000 1.047 205 K CA 2.031 58.233 56.287 -0.142 0.000 0.932 205 K CB -0.814 31.648 32.500 -0.064 0.000 0.716 205 K HN 0.205 nan 8.250 nan 0.000 0.439 206 I N 1.083 121.591 120.570 -0.103 0.000 2.103 206 I HA -0.284 3.886 4.170 -0.001 0.000 0.241 206 I C 1.289 177.377 176.117 -0.049 0.000 1.036 206 I CA 1.463 62.690 61.300 -0.123 0.000 1.300 206 I CB -0.516 37.302 38.000 -0.304 0.000 1.010 206 I HN 0.206 nan 8.210 nan 0.000 0.406 229 L N 3.510 124.714 121.223 -0.032 0.000 2.013 229 L HA -0.121 4.218 4.340 -0.001 0.000 0.212 229 L C 2.293 179.044 176.870 -0.198 0.000 1.073 229 L CA 2.505 57.112 54.840 -0.389 0.000 0.753 229 L CB -0.755 40.922 42.059 -0.638 0.000 0.890 229 L HN 0.886 nan 8.230 nan 0.000 0.432 230 T N -1.135 113.360 114.554 -0.098 0.000 2.622 230 T HA -0.237 4.112 4.350 -0.001 0.000 0.266 230 T C 1.797 176.474 174.700 -0.037 0.000 1.047 230 T CA 2.325 64.388 62.100 -0.062 0.000 1.159 230 T CB -0.648 68.214 68.868 -0.010 0.000 0.863 230 T HN 0.632 nan 8.240 nan 0.000 0.422 231 T N 1.352 115.920 114.554 0.023 0.000 2.759 231 T HA -0.108 4.242 4.350 -0.001 0.000 0.269 231 T C 1.981 176.686 174.700 0.009 0.000 1.042 231 T CA 1.280 63.414 62.100 0.057 0.000 1.140 231 T CB -0.671 68.281 68.868 0.141 0.000 0.864 231 T HN 0.186 nan 8.240 nan 0.000 0.455 232 L N 2.038 123.197 121.223 -0.106 0.000 1.994 232 L HA 0.185 4.525 4.340 -0.001 0.000 0.208 232 L C 2.933 179.678 176.870 -0.208 0.000 1.071 232 L CA 2.099 56.717 54.840 -0.369 0.000 0.745 232 L CB -1.396 40.270 42.059 -0.656 0.000 0.892 232 L HN 0.353 nan 8.230 nan 0.000 0.431 233 A N -0.692 122.022 122.820 -0.177 0.000 1.908 233 A HA -0.254 4.065 4.320 -0.001 0.000 0.218 233 A C 2.006 179.550 177.584 -0.066 0.000 1.181 233 A CA 2.027 53.983 52.037 -0.135 0.000 0.627 233 A CB -0.984 17.898 19.000 -0.197 0.000 0.818 233 A HN 0.596 nan 8.150 nan 0.000 0.445 234 D N -0.279 120.090 120.400 -0.051 0.000 2.092 234 D HA -0.152 4.488 4.640 -0.001 0.000 0.193 234 D C 1.945 178.245 176.300 0.000 0.000 0.994 234 D CA 1.528 55.517 54.000 -0.018 0.000 0.828 234 D CB -0.521 40.278 40.800 -0.001 0.000 0.963 234 D HN 0.629 nan 8.370 nan 0.000 0.450 235 E N 0.277 120.481 120.200 0.007 0.000 2.070 235 E HA -0.151 4.198 4.350 -0.001 0.000 0.197 235 E C 2.339 178.945 176.600 0.010 0.000 1.004 235 E CA 0.524 56.939 56.400 0.025 0.000 0.805 235 E CB -0.188 29.548 29.700 0.059 0.000 0.744 235 E HN 0.288 nan 8.360 nan 0.000 0.451 236 L N -0.499 120.719 121.223 -0.008 0.000 2.362 236 L HA -0.072 4.268 4.340 -0.001 0.000 0.219 236 L C 1.491 178.406 176.870 0.076 0.000 1.134 236 L CA 0.755 55.598 54.840 0.005 0.000 0.807 236 L CB -0.268 41.793 42.059 0.003 0.000 0.927 236 L HN 0.389 nan 8.230 nan 0.000 0.447 237 G N 0.083 108.921 108.800 0.064 0.000 2.131 237 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.223 237 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.223 237 G C 0.073 175.017 174.900 0.073 0.000 0.990 237 G CA -0.414 44.730 45.100 0.075 0.000 0.671 237 G HN 0.186 nan 8.290 nan 0.000 0.521 238 L N 1.174 122.426 121.223 0.048 0.000 2.367 238 L HA 0.368 4.708 4.340 -0.001 0.000 0.275 238 L C -1.441 175.356 176.870 -0.122 0.000 1.129 238 L CA -1.837 52.981 54.840 -0.036 0.000 0.839 238 L CB 0.807 42.831 42.059 -0.059 0.000 1.133 238 L HN -0.056 nan 8.230 nan 0.000 0.453 239 P HA 0.079 nan 4.420 nan 0.000 0.270 239 P C -0.415 176.673 177.300 -0.354 0.000 1.223 239 P CA -0.356 62.436 63.100 -0.512 0.000 0.785 239 P CB 0.456 31.455 31.700 -1.169 0.000 0.923 240 R N 2.064 122.427 120.500 -0.228 0.000 4.779 240 R HA 0.185 4.524 4.340 -0.001 0.000 0.217 240 R C -0.011 176.291 176.300 0.003 0.000 1.934 240 R CA -0.223 55.860 56.100 -0.027 0.000 1.623 240 R CB -1.106 29.187 30.300 -0.012 0.000 1.364 240 R HN 0.540 nan 8.270 nan 0.000 0.799 241 F N 0.331 120.261 119.950 -0.033 0.000 2.602 241 F HA -0.163 4.364 4.527 -0.001 0.000 0.367 241 F C 2.114 177.772 175.800 -0.237 0.000 1.126 241 F CA 0.067 57.901 58.000 -0.277 0.000 1.321 241 F CB 0.681 39.267 39.000 -0.690 0.000 1.094 241 F HN 0.266 nan 8.300 nan 0.000 0.594 242 S N 2.366 118.078 115.700 0.019 0.000 2.447 242 S HA -0.191 4.278 4.470 -0.001 0.000 0.233 242 S C 1.725 176.284 174.600 -0.068 0.000 1.006 242 S CA 0.643 58.833 58.200 -0.017 0.000 0.957 242 S CB -0.396 62.788 63.200 -0.026 0.000 0.773 242 S HN 0.680 nan 8.310 nan 0.000 0.507 243 I N 1.354 121.811 120.570 -0.189 0.000 2.567 243 I HA 0.069 4.239 4.170 -0.001 0.000 0.257 243 I C 1.492 177.566 176.117 -0.071 0.000 1.184 243 I CA 0.659 61.835 61.300 -0.208 0.000 1.451 243 I CB -0.670 37.125 38.000 -0.342 0.000 1.089 243 I HN 0.352 nan 8.210 nan 0.000 0.441 244 F N 0.032 119.994 119.950 0.020 0.000 2.748 244 F HA -0.096 4.430 4.527 -0.001 0.000 0.299 244 F C 2.244 178.033 175.800 -0.018 0.000 1.154 244 F CA 0.681 58.683 58.000 0.004 0.000 1.446 244 F CB -0.484 38.530 39.000 0.022 0.000 1.112 244 F HN 0.225 nan 8.300 nan 0.000 0.584 245 T N -3.395 111.242 114.554 0.139 0.000 3.081 245 T HA -0.007 4.342 4.350 -0.001 0.000 0.255 245 T C 0.955 175.669 174.700 0.024 0.000 1.113 245 T CA 0.384 62.525 62.100 0.068 0.000 1.082 245 T CB -0.747 68.144 68.868 0.039 0.000 0.939 245 T HN 0.125 nan 8.240 nan 0.000 0.506 246 T N -0.650 113.911 114.554 0.012 0.000 2.899 246 T HA 0.334 4.683 4.350 -0.001 0.000 0.284 246 T C 1.338 176.028 174.700 -0.017 0.000 1.004 246 T CA -0.265 61.819 62.100 -0.026 0.000 1.043 246 T CB 1.211 70.043 68.868 -0.059 0.000 1.013 246 T HN 0.035 nan 8.240 nan 0.000 0.518 247 T N 2.221 116.751 114.554 -0.040 0.000 2.653 247 T HA -0.085 4.264 4.350 -0.001 0.000 0.268 247 T C 2.265 176.960 174.700 -0.007 0.000 1.035 247 T CA 1.947 64.030 62.100 -0.029 0.000 1.154 247 T CB -1.084 67.750 68.868 -0.057 0.000 0.862 247 T HN 0.880 nan 8.240 nan 0.000 0.441 248 G N 0.845 109.621 108.800 -0.041 0.000 2.418 248 G HA2 -0.047 3.912 3.960 -0.001 0.000 0.217 248 G HA3 -0.047 3.912 3.960 -0.001 0.000 0.217 248 G C 1.749 176.647 174.900 -0.004 0.000 1.158 248 G CA 0.952 46.027 45.100 -0.042 0.000 0.771 248 G HN 0.587 nan 8.290 nan 0.000 0.545 249 G N -0.218 108.589 108.800 0.013 0.000 2.422 249 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.218 249 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.218 249 G C 1.817 176.816 174.900 0.164 0.000 1.146 249 G CA 0.986 46.165 45.100 0.131 0.000 0.769 249 G HN 0.358 nan 8.290 nan 0.000 0.547 250 Q N 1.024 120.871 119.800 0.078 0.000 2.084 250 Q HA -0.133 4.207 4.340 -0.001 0.000 0.202 250 Q C 3.057 179.063 176.000 0.010 0.000 0.978 250 Q CA 1.766 57.581 55.803 0.020 0.000 0.844 250 Q CB -0.550 28.198 28.738 0.015 0.000 0.898 250 Q HN 0.657 nan 8.270 nan 0.000 0.426 251 S N 0.518 116.250 115.700 0.054 0.000 2.402 251 S HA -0.133 4.336 4.470 -0.001 0.000 0.229 251 S C 1.956 176.589 174.600 0.056 0.000 1.021 251 S CA 1.012 59.258 58.200 0.078 0.000 0.974 251 S CB -0.345 62.926 63.200 0.120 0.000 0.800 251 S HN 0.274 nan 8.310 nan 0.000 0.484 252 L N 0.924 122.181 121.223 0.056 0.000 2.027 252 L HA 0.202 4.541 4.340 -0.001 0.000 0.206 252 L C 2.270 179.137 176.870 -0.005 0.000 1.074 252 L CA 1.530 56.411 54.840 0.069 0.000 0.745 252 L CB -1.061 41.090 42.059 0.153 0.000 0.898 252 L HN 0.379 nan 8.230 nan 0.000 0.433 253 L N -0.540 120.593 121.223 -0.151 0.000 2.042 253 L HA -0.235 4.105 4.340 -0.001 0.000 0.210 253 L C 2.572 179.307 176.870 -0.224 0.000 1.076 253 L CA 2.358 56.917 54.840 -0.467 0.000 0.749 253 L CB -0.647 41.011 42.059 -0.667 0.000 0.893 253 L HN 0.510 nan 8.230 nan 0.000 0.432 254 M N -1.788 117.737 119.600 -0.125 0.000 2.080 254 M HA -0.239 4.240 4.480 -0.001 0.000 0.260 254 M C 2.103 178.450 176.300 0.078 0.000 1.068 254 M CA 2.073 57.351 55.300 -0.037 0.000 1.109 254 M CB -0.167 32.441 32.600 0.013 0.000 1.342 254 M HN 0.392 nan 8.290 nan 0.000 0.405 255 L N 0.282 121.556 121.223 0.086 0.000 2.072 255 L HA -0.091 4.248 4.340 -0.001 0.000 0.205 255 L C 1.966 178.948 176.870 0.186 0.000 1.079 255 L CA 1.353 56.283 54.840 0.150 0.000 0.752 255 L CB -0.774 41.350 42.059 0.109 0.000 0.906 255 L HN 0.276 nan 8.230 nan 0.000 0.436 256 L N -0.786 120.516 121.223 0.132 0.000 2.046 256 L HA -0.168 4.171 4.340 -0.001 0.000 0.208 256 L C 2.615 179.608 176.870 0.205 0.000 1.077 256 L CA 1.764 56.720 54.840 0.194 0.000 0.747 256 L CB -1.251 40.890 42.059 0.137 0.000 0.896 256 L HN 0.259 nan 8.230 nan 0.000 0.432 257 S N -1.160 114.602 115.700 0.103 0.000 2.368 257 S HA -0.175 4.295 4.470 -0.001 0.000 0.224 257 S C 1.840 176.477 174.600 0.062 0.000 1.029 257 S CA 1.149 59.379 58.200 0.050 0.000 0.988 257 S CB -0.454 62.717 63.200 -0.050 0.000 0.838 257 S HN 0.417 nan 8.310 nan 0.000 0.462 258 F N 1.963 121.920 119.950 0.011 0.000 2.075 258 F HA -0.205 4.321 4.527 -0.001 0.000 0.297 258 F C 2.446 178.264 175.800 0.030 0.000 1.113 258 F CA 1.247 59.259 58.000 0.021 0.000 1.218 258 F CB -0.790 38.242 39.000 0.053 0.000 0.984 258 F HN 0.197 nan 8.300 nan 0.000 0.472 259 C N 0.087 119.465 119.300 0.131 0.000 2.429 259 C HA -0.196 4.264 4.460 -0.001 0.000 0.277 259 C C 2.694 177.616 174.990 -0.113 0.000 1.262 259 C CA 1.375 60.395 59.018 0.003 0.000 1.733 259 C CB -1.321 26.492 27.740 0.122 0.000 2.010 259 C HN 0.622 nan 8.230 nan 0.000 0.483 260 Q N 0.560 120.310 119.800 -0.083 0.000 2.167 260 Q HA -0.116 4.223 4.340 -0.001 0.000 0.202 260 Q C 1.935 177.805 176.000 -0.217 0.000 0.970 260 Q CA 1.332 57.006 55.803 -0.216 0.000 0.855 260 Q CB -0.468 28.053 28.738 -0.361 0.000 0.911 260 Q HN 0.599 nan 8.270 nan 0.000 0.438 261 L N -0.383 120.729 121.223 -0.185 0.000 2.072 261 L HA -0.029 4.311 4.340 -0.001 0.000 0.205 261 L C 2.282 179.079 176.870 -0.123 0.000 1.079 261 L CA 2.131 56.883 54.840 -0.147 0.000 0.752 261 L CB -1.103 40.869 42.059 -0.145 0.000 0.906 261 L HN 0.280 nan 8.230 nan 0.000 0.436 262 S N -0.869 114.703 115.700 -0.214 0.000 2.383 262 S HA -0.221 4.248 4.470 -0.001 0.000 0.229 262 S C 2.216 176.665 174.600 -0.253 0.000 1.030 262 S CA 1.392 59.466 58.200 -0.211 0.000 1.002 262 S CB -0.393 62.581 63.200 -0.377 0.000 0.829 262 S HN 0.424 nan 8.310 nan 0.000 0.467 263 K N 1.125 121.399 120.400 -0.210 0.000 1.984 263 K HA 0.034 4.354 4.320 -0.001 0.000 0.209 263 K C 2.154 178.652 176.600 -0.170 0.000 1.046 263 K CA 1.499 57.676 56.287 -0.183 0.000 0.934 263 K CB -0.875 31.526 32.500 -0.166 0.000 0.717 263 K HN 0.476 nan 8.250 nan 0.000 0.438 264 L N 0.949 122.074 121.223 -0.163 0.000 2.191 264 L HA -0.117 4.223 4.340 -0.001 0.000 0.212 264 L C 1.908 178.707 176.870 -0.119 0.000 1.103 264 L CA 0.993 55.754 54.840 -0.132 0.000 0.769 264 L CB -0.140 41.844 42.059 -0.125 0.000 0.908 264 L HN 0.043 nan 8.230 nan 0.000 0.438 265 S N -1.068 114.543 115.700 -0.148 0.000 2.556 265 S HA 0.131 4.600 4.470 -0.001 0.000 0.216 265 S C 0.957 175.373 174.600 -0.307 0.000 0.970 265 S CA -0.168 57.925 58.200 -0.180 0.000 0.912 265 S CB 0.325 63.465 63.200 -0.099 0.000 0.790 265 S HN 0.279 nan 8.310 nan 0.000 0.504 266 M N 2.057 121.504 119.600 -0.256 0.000 2.612 266 M HA -0.202 4.277 4.480 -0.001 0.000 0.194 266 M C 0.405 176.542 176.300 -0.272 0.000 0.530 266 M CA 0.964 56.136 55.300 -0.212 0.000 0.548 266 M CB -2.527 29.990 32.600 -0.139 0.000 2.013 266 M HN 0.850 nan 8.290 nan 0.000 0.711 267 H N -0.413 118.143 119.070 -0.857 0.000 2.677 267 H HA -0.160 4.396 4.556 -0.001 0.000 0.321 267 H C -1.110 173.391 175.328 -1.379 0.000 1.171 267 H CA 1.779 56.917 56.048 -1.518 0.000 1.139 267 H CB -0.958 28.374 29.762 -0.717 0.000 1.515 267 H HN 0.638 nan 8.280 nan 0.000 0.423 268 K N 0.809 120.396 120.400 -1.356 0.000 2.532 268 K HA 0.374 4.693 4.320 -0.001 0.000 0.265 268 K C -0.091 176.324 176.600 -0.308 0.000 0.948 268 K CA -0.696 55.216 56.287 -0.626 0.000 0.842 268 K CB 1.452 33.771 32.500 -0.301 0.000 1.392 268 K HN -0.014 nan 8.250 nan 0.000 0.436 269 F N 1.059 121.063 119.950 0.090 0.000 2.348 269 F HA 0.235 4.761 4.527 -0.001 0.000 0.308 269 F C -0.910 174.921 175.800 0.051 0.000 1.175 269 F CA -1.554 56.528 58.000 0.137 0.000 1.080 269 F CB 0.055 39.116 39.000 0.101 0.000 1.341 269 F HN 0.398 nan 8.300 nan 0.000 0.518 270 P HA -0.167 nan 4.420 nan 0.000 0.215 270 P C 0.772 178.138 177.300 0.109 0.000 1.153 270 P CA 1.488 64.671 63.100 0.139 0.000 0.853 270 P CB -0.075 31.693 31.700 0.114 0.000 0.788 271 N N -0.999 117.776 118.700 0.125 0.000 2.521 271 N HA 0.012 4.751 4.740 -0.001 0.000 0.188 271 N C 1.238 176.800 175.510 0.088 0.000 1.146 271 N CA 1.201 54.301 53.050 0.084 0.000 0.893 271 N CB -1.045 37.478 38.487 0.060 0.000 0.975 271 N HN 0.219 nan 8.380 nan 0.000 0.451 272 G N -1.655 107.213 108.800 0.113 0.000 2.175 272 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.244 272 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.244 272 G C 0.042 175.003 174.900 0.102 0.000 0.982 272 G CA 0.373 45.520 45.100 0.078 0.000 0.641 272 G HN 0.497 nan 8.290 nan 0.000 0.527 273 T N 0.879 115.546 114.554 0.189 0.000 2.913 273 T HA 0.447 4.796 4.350 -0.001 0.000 0.297 273 T C 0.200 175.090 174.700 0.317 0.000 1.029 273 T CA 0.357 62.598 62.100 0.236 0.000 1.104 273 T CB 1.617 70.634 68.868 0.248 0.000 0.964 273 T HN 0.327 nan 8.240 nan 0.000 0.532 274 D N -0.137 120.383 120.400 0.200 0.000 2.339 274 D HA 0.207 4.847 4.640 -0.001 0.000 0.245 274 D C 0.815 177.326 176.300 0.352 0.000 1.115 274 D CA -0.105 53.913 54.000 0.029 0.000 0.917 274 D CB 0.420 41.184 40.800 -0.060 0.000 1.192 274 D HN 0.533 nan 8.370 nan 0.000 0.428 275 F N 1.341 121.195 119.950 -0.160 0.000 2.126 275 F HA -0.221 4.305 4.527 -0.001 0.000 0.299 275 F C 2.458 178.542 175.800 0.473 0.000 1.096 275 F CA 0.433 58.440 58.000 0.011 0.000 1.255 275 F CB -0.099 38.776 39.000 -0.209 0.000 0.997 275 F HN 0.476 nan 8.300 nan 0.000 0.479 276 A N 0.026 123.203 122.820 0.596 0.000 2.054 276 A HA -0.289 4.030 4.320 -0.001 0.000 0.223 276 A C 2.031 179.878 177.584 0.439 0.000 1.169 276 A CA 1.678 54.061 52.037 0.577 0.000 0.655 276 A CB -0.809 18.427 19.000 0.394 0.000 0.812 276 A HN 0.313 nan 8.150 nan 0.000 0.462 277 K N -2.060 118.621 120.400 0.468 0.000 2.442 277 K HA -0.136 4.184 4.320 -0.001 0.000 0.198 277 K C 0.150 176.913 176.600 0.273 0.000 1.044 277 K CA 1.053 57.547 56.287 0.345 0.000 0.948 277 K CB -0.141 32.588 32.500 0.382 0.000 0.762 277 K HN 0.686 nan 8.250 nan 0.000 0.472 278 Y N -0.216 120.237 120.300 0.256 0.000 2.557 278 Y HA 0.134 4.683 4.550 -0.001 0.000 0.247 278 Y C 0.484 176.387 175.900 0.006 0.000 1.164 278 Y CA -0.626 57.571 58.100 0.161 0.000 1.218 278 Y CB 0.360 38.962 38.460 0.236 0.000 1.210 278 Y HN -0.042 nan 8.280 nan 0.000 0.529 279 Q N 0.979 120.772 119.800 -0.012 0.000 2.361 279 Q HA 0.172 4.512 4.340 -0.001 0.000 0.276 279 Q C 1.353 177.294 176.000 -0.098 0.000 1.022 279 Q CA 1.446 56.970 55.803 -0.465 0.000 0.898 279 Q CB 0.944 29.447 28.738 -0.392 0.000 1.246 279 Q HN 0.747 nan 8.270 nan 0.000 0.410 280 G N 2.702 111.582 108.800 0.132 0.000 2.220 280 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.269 280 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.269 280 G C 0.067 175.317 174.900 0.585 0.000 0.977 280 G CA 0.308 45.688 45.100 0.467 0.000 0.634 280 G HN 0.577 nan 8.290 nan 0.000 0.539 281 V N 1.403 121.501 119.914 0.308 0.000 2.470 281 V HA 0.404 4.523 4.120 -0.001 0.000 0.276 281 V C 1.605 177.850 176.094 0.251 0.000 1.040 281 V CA 0.620 63.059 62.300 0.231 0.000 1.008 281 V CB 1.171 33.056 31.823 0.104 0.000 0.990 281 V HN 0.308 nan 8.190 nan 0.000 0.477 282 I N 3.867 124.576 120.570 0.233 0.000 2.681 282 I HA 0.049 4.218 4.170 -0.001 0.000 0.247 282 I C 1.019 177.064 176.117 -0.119 0.000 1.091 282 I CA 0.944 62.296 61.300 0.086 0.000 1.442 282 I CB 0.001 38.001 38.000 -0.000 0.000 1.219 282 I HN 0.538 nan 8.210 nan 0.000 0.451 283 Y N 1.205 121.602 120.300 0.161 0.000 2.571 283 Y HA 0.540 5.090 4.550 -0.001 0.000 0.275 283 Y C 0.786 176.763 175.900 0.129 0.000 1.179 283 Y CA -0.090 58.102 58.100 0.154 0.000 1.242 283 Y CB 0.212 38.760 38.460 0.147 0.000 1.126 283 Y HN 0.169 nan 8.280 nan 0.000 0.524 284 G N 1.139 110.059 108.800 0.201 0.000 2.697 284 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.686 284 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.686 284 G C -0.568 174.358 174.900 0.043 0.000 1.179 284 G CA -0.704 44.482 45.100 0.143 0.000 0.765 284 G HN 0.333 nan 8.290 nan 0.000 0.649 285 I N 0.591 121.096 120.570 -0.107 0.000 2.872 285 I HA 0.291 4.460 4.170 -0.001 0.000 0.291 285 I C 0.514 176.578 176.117 -0.090 0.000 1.216 285 I CA 0.027 61.196 61.300 -0.219 0.000 1.424 285 I CB 0.632 38.323 38.000 -0.515 0.000 1.351 285 I HN 0.648 nan 8.210 nan 0.000 0.592 286 D N 5.306 125.662 120.400 -0.073 0.000 2.426 286 D HA 0.291 4.930 4.640 -0.001 0.000 0.261 286 D C 0.692 176.969 176.300 -0.038 0.000 1.245 286 D CA 1.392 55.371 54.000 -0.034 0.000 0.917 286 D CB 0.253 41.034 40.800 -0.032 0.000 1.123 286 D HN 0.849 nan 8.370 nan 0.000 0.508 287 G N 3.757 112.547 108.800 -0.015 0.000 2.421 287 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.188 287 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.188 287 G C 0.653 175.555 174.900 0.003 0.000 1.001 287 G CA 0.002 45.096 45.100 -0.011 0.000 0.693 287 G HN 0.531 nan 8.290 nan 0.000 0.479 288 D N 0.805 121.210 120.400 0.009 0.000 2.431 288 D HA 0.209 4.849 4.640 -0.001 0.000 0.213 288 D C 1.183 177.517 176.300 0.057 0.000 1.130 288 D CA 0.197 54.218 54.000 0.034 0.000 0.834 288 D CB 0.605 41.433 40.800 0.047 0.000 0.985 288 D HN 0.542 nan 8.370 nan 0.000 0.504 289 Q N 0.000 119.832 119.800 0.053 0.000 2.315 289 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 289 Q CA 0.000 55.846 55.803 0.072 0.000 1.022 289 Q CB 0.000 28.780 28.738 0.070 0.000 1.108 289 Q HN 0.000 nan 8.270 nan 0.000 0.481