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 2gcd_1_A DATA FIRST_RESID 12 DATA SEQUENCE DPDVAELFFK DDPEKLFSDL REIGHGSFGA VYFARDVRNS EVVAIKKMSY DATA SEQUENCE SGKQSNEKWQ DIIKEVRFLQ KLRHPNTIQY RGCYLREHTA WLVMEYCLGS DATA SEQUENCE ASDLLEVHKK PLQEVEIAAV THGALQGLAY LHSHNMIHRD VKAGNILLSE DATA SEQUENCE PGLVKLGDFG SASIMAPANX FVGTPYWMAP EVILAMDEGQ YDGKVDVWSL DATA SEQUENCE GITCIELAER KPPLFNMNAM SALYHIAQNE SPALQSGHWS EYFRNFVDSC DATA SEQUENCE LQKIPQDRPT SEVLLKHRFV LRERPPTVIM DLIQRTKDAV RELDNLQYRK DATA SEQUENCE MKKILFQEA 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 12 D HA 0.000 nan 4.640 nan 0.000 0.175 12 D C 0.000 176.333 176.300 0.056 0.000 2.045 12 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 12 D CB 0.000 40.785 40.800 -0.025 0.000 0.688 13 P HA -0.169 nan 4.420 nan 0.000 0.217 13 P C 0.858 178.220 177.300 0.104 0.000 1.158 13 P CA 1.540 64.683 63.100 0.072 0.000 0.887 13 P CB 0.094 31.835 31.700 0.068 0.000 0.792 14 D N -0.813 119.682 120.400 0.159 0.000 2.224 14 D HA -0.069 4.571 4.640 0.001 0.000 0.205 14 D C 2.101 178.568 176.300 0.279 0.000 0.965 14 D CA 0.611 54.735 54.000 0.207 0.000 0.852 14 D CB -0.682 40.285 40.800 0.279 0.000 0.947 14 D HN 0.054 nan 8.370 nan 0.000 0.494 15 V N 1.461 121.526 119.914 0.252 0.000 2.307 15 V HA -0.204 3.916 4.120 0.001 0.000 0.245 15 V C 2.569 178.782 176.094 0.197 0.000 1.045 15 V CA 1.610 64.032 62.300 0.202 0.000 1.024 15 V CB -0.912 30.923 31.823 0.019 0.000 0.651 15 V HN 0.167 nan 8.190 nan 0.000 0.449 16 A N -0.138 122.755 122.820 0.121 0.000 1.859 16 A HA -0.361 3.960 4.320 0.001 0.000 0.218 16 A C 2.313 179.949 177.584 0.088 0.000 1.209 16 A CA 2.499 54.590 52.037 0.090 0.000 0.639 16 A CB -0.749 18.288 19.000 0.061 0.000 0.835 16 A HN 0.602 nan 8.150 nan 0.000 0.450 17 E N -0.811 119.441 120.200 0.086 0.000 2.153 17 E HA -0.112 4.238 4.350 0.001 0.000 0.194 17 E C 1.550 178.158 176.600 0.012 0.000 0.988 17 E CA 1.271 57.698 56.400 0.044 0.000 0.811 17 E CB -0.077 29.644 29.700 0.035 0.000 0.746 17 E HN 0.664 nan 8.360 nan 0.000 0.466 18 L N -0.843 120.428 121.223 0.081 0.000 2.781 18 L HA 0.265 4.605 4.340 0.001 0.000 0.245 18 L C 0.011 176.688 176.870 -0.320 0.000 1.118 18 L CA -0.404 54.379 54.840 -0.094 0.000 0.918 18 L CB 0.512 42.489 42.059 -0.137 0.000 1.246 18 L HN -0.067 nan 8.230 nan 0.000 0.526 19 F N -0.937 118.901 119.950 -0.186 0.000 2.541 19 F HA 0.472 4.999 4.527 0.001 0.000 0.331 19 F C 0.235 175.820 175.800 -0.358 0.000 1.057 19 F CA -0.954 56.891 58.000 -0.258 0.000 0.975 19 F CB 1.119 40.084 39.000 -0.058 0.000 1.246 19 F HN -0.317 nan 8.300 nan 0.000 0.484 20 F N 1.468 121.346 119.950 -0.120 0.000 2.380 20 F HA 0.243 4.770 4.527 0.001 0.000 0.325 20 F C 1.492 177.331 175.800 0.066 0.000 1.136 20 F CA -0.529 57.405 58.000 -0.110 0.000 1.171 20 F CB 0.834 39.661 39.000 -0.289 0.000 1.230 20 F HN 0.388 nan 8.300 nan 0.000 0.554 21 K N 0.362 120.952 120.400 0.318 0.000 2.404 21 K HA 0.067 4.388 4.320 0.001 0.000 0.194 21 K C -0.669 176.058 176.600 0.210 0.000 1.023 21 K CA 0.269 56.685 56.287 0.216 0.000 1.094 21 K CB -0.489 32.094 32.500 0.139 0.000 0.841 21 K HN 0.533 nan 8.250 nan 0.000 0.523 22 D N 1.794 122.364 120.400 0.284 0.000 2.384 22 D HA 0.016 4.656 4.640 0.001 0.000 0.244 22 D C -0.469 175.898 176.300 0.111 0.000 1.251 22 D CA -0.045 54.046 54.000 0.151 0.000 0.961 22 D CB 0.356 41.201 40.800 0.074 0.000 1.116 22 D HN 0.113 nan 8.370 nan 0.000 0.484 23 D N -0.362 120.009 120.400 -0.049 0.000 2.317 23 D HA 0.169 4.809 4.640 0.001 0.000 0.234 23 D C -1.759 174.347 176.300 -0.323 0.000 1.112 23 D CA -2.210 51.710 54.000 -0.133 0.000 0.840 23 D CB 1.317 42.053 40.800 -0.107 0.000 1.078 23 D HN -0.060 nan 8.370 nan 0.000 0.486 24 P HA -0.158 nan 4.420 nan 0.000 0.219 24 P C 0.747 177.677 177.300 -0.617 0.000 1.146 24 P CA 0.871 63.468 63.100 -0.838 0.000 0.808 24 P CB 0.434 30.997 31.700 -1.896 0.000 0.779 25 E N 0.036 119.976 120.200 -0.434 0.000 2.347 25 E HA -0.082 4.268 4.350 0.001 0.000 0.196 25 E C 1.686 178.203 176.600 -0.139 0.000 1.008 25 E CA 0.812 57.115 56.400 -0.161 0.000 0.852 25 E CB -0.014 29.664 29.700 -0.035 0.000 0.783 25 E HN 0.417 nan 8.360 nan 0.000 0.505 26 K N -0.218 120.048 120.400 -0.222 0.000 2.334 26 K HA 0.074 4.394 4.320 0.001 0.000 0.195 26 K C 1.699 178.106 176.600 -0.321 0.000 1.045 26 K CA -0.083 56.077 56.287 -0.211 0.000 1.004 26 K CB 0.397 32.796 32.500 -0.168 0.000 0.837 26 K HN -0.046 nan 8.250 nan 0.000 0.510 27 L N 0.027 120.925 121.223 -0.541 0.000 2.179 27 L HA 0.111 4.452 4.340 0.001 0.000 0.208 27 L C 0.335 176.653 176.870 -0.918 0.000 1.096 27 L CA 1.391 55.678 54.840 -0.923 0.000 0.779 27 L CB -0.425 40.635 42.059 -1.664 0.000 0.922 27 L HN -0.034 nan 8.230 nan 0.000 0.443 28 F N -1.230 118.616 119.950 -0.174 0.000 2.551 28 F HA 0.503 5.030 4.527 0.000 0.000 0.316 28 F C 0.433 176.221 175.800 -0.020 0.000 1.089 28 F CA -0.701 57.252 58.000 -0.077 0.000 0.915 28 F CB 1.992 40.997 39.000 0.008 0.000 1.186 28 F HN -0.202 nan 8.300 nan 0.000 0.456 29 S N 0.043 115.836 115.700 0.155 0.000 2.671 29 S HA 0.541 5.011 4.470 0.001 0.000 0.277 29 S C -0.687 173.969 174.600 0.093 0.000 1.165 29 S CA -0.656 57.604 58.200 0.100 0.000 0.822 29 S CB 1.672 64.895 63.200 0.039 0.000 1.150 29 S HN 0.786 nan 8.310 nan 0.000 0.479 30 D N -0.108 120.342 120.400 0.084 0.000 2.870 30 D HA -0.134 4.506 4.640 0.001 0.000 0.228 30 D C -0.371 176.024 176.300 0.158 0.000 1.147 30 D CA 0.597 54.658 54.000 0.102 0.000 0.757 30 D CB -1.648 39.235 40.800 0.139 0.000 1.091 30 D HN 0.642 nan 8.370 nan 0.000 0.429 31 L N 0.175 121.467 121.223 0.115 0.000 2.578 31 L HA 0.061 4.401 4.340 0.001 0.000 0.279 31 L C 1.163 178.142 176.870 0.182 0.000 1.227 31 L CA 1.057 55.977 54.840 0.135 0.000 0.900 31 L CB 0.139 42.139 42.059 -0.099 0.000 1.144 31 L HN 0.116 nan 8.230 nan 0.000 0.496 32 R N 2.623 123.296 120.500 0.288 0.000 2.532 32 R HA 0.247 4.587 4.340 0.001 0.000 0.297 32 R C -0.590 175.911 176.300 0.335 0.000 0.984 32 R CA -0.863 55.308 56.100 0.119 0.000 0.884 32 R CB 2.304 32.333 30.300 -0.453 0.000 1.182 32 R HN 0.551 nan 8.270 nan 0.000 0.442 33 E N 3.643 123.976 120.200 0.221 0.000 2.465 33 E HA -0.044 4.306 4.350 0.001 0.000 0.260 33 E C 0.689 177.343 176.600 0.089 0.000 0.980 33 E CA 0.251 56.567 56.400 -0.140 0.000 0.927 33 E CB 0.523 30.149 29.700 -0.124 0.000 0.934 33 E HN 0.655 nan 8.360 nan 0.000 0.459 34 I N 1.037 121.630 120.570 0.038 0.000 4.327 34 I HA 0.507 4.678 4.170 0.001 0.000 0.331 34 I C 0.561 176.671 176.117 -0.012 0.000 1.348 34 I CA -0.341 61.023 61.300 0.108 0.000 1.152 34 I CB 0.952 39.087 38.000 0.226 0.000 1.151 34 I HN 0.440 nan 8.210 nan 0.000 0.410 35 G N 1.195 109.953 108.800 -0.071 0.000 2.466 35 G HA2 0.550 4.511 3.960 0.001 0.000 0.291 35 G HA3 0.550 4.511 3.960 0.001 0.000 0.291 35 G C -1.381 173.437 174.900 -0.137 0.000 1.460 35 G CA -0.373 44.626 45.100 -0.170 0.000 0.791 35 G HN 0.433 nan 8.290 nan 0.000 0.505 36 H N -1.685 117.405 119.070 0.033 0.000 3.318 36 H HA 0.872 5.429 4.556 0.001 0.000 0.291 36 H C 0.221 175.466 175.328 -0.139 0.000 1.628 36 H CA -0.572 55.492 56.048 0.026 0.000 1.202 36 H CB 1.372 31.081 29.762 -0.088 0.000 1.802 36 H HN 2.086 nan 8.280 nan 0.000 0.671 37 G N -0.604 107.997 108.800 -0.332 0.000 2.333 37 G HA2 0.152 4.113 3.960 0.001 0.000 0.288 37 G HA3 0.152 4.113 3.960 0.001 0.000 0.288 37 G C 0.119 174.311 174.900 -1.180 0.000 1.286 37 G CA 0.023 44.591 45.100 -0.888 0.000 0.865 37 G HN 0.538 nan 8.290 nan 0.000 0.506 38 S N 0.010 115.114 115.700 -0.993 0.000 2.343 38 S HA -0.068 4.403 4.470 0.001 0.000 0.219 38 S C 2.231 176.644 174.600 -0.311 0.000 1.033 38 S CA 2.527 60.476 58.200 -0.418 0.000 1.014 38 S CB -0.922 62.172 63.200 -0.177 0.000 0.915 38 S HN 1.223 nan 8.310 nan 0.000 0.435 39 F N 2.677 122.657 119.950 0.051 0.000 2.064 39 F HA 0.034 4.562 4.527 0.000 0.000 0.293 39 F C 1.470 177.318 175.800 0.080 0.000 1.086 39 F CA 0.643 58.683 58.000 0.067 0.000 1.242 39 F CB -1.506 37.528 39.000 0.056 0.000 0.970 39 F HN 0.587 nan 8.300 nan 0.000 0.494 40 G N -0.535 108.293 108.800 0.047 0.000 2.247 40 G HA2 0.442 4.403 3.960 0.001 0.000 0.229 40 G HA3 0.442 4.403 3.960 0.001 0.000 0.229 40 G C -1.055 174.034 174.900 0.315 0.000 1.345 40 G CA -0.120 45.078 45.100 0.163 0.000 1.100 40 G HN 0.983 nan 8.290 nan 0.000 0.473 41 A N -1.262 121.718 122.820 0.266 0.000 2.269 41 A HA 0.893 5.213 4.320 0.001 0.000 0.327 41 A C -0.398 177.237 177.584 0.085 0.000 1.112 41 A CA -0.223 51.894 52.037 0.134 0.000 0.865 41 A CB 1.688 20.590 19.000 -0.164 0.000 1.227 41 A HN 1.718 nan 8.150 nan 0.000 0.498 42 V N 0.344 120.194 119.914 -0.108 0.000 2.604 42 V HA 0.551 4.672 4.120 0.001 0.000 0.305 42 V C -1.510 174.450 176.094 -0.224 0.000 1.043 42 V CA -0.240 62.048 62.300 -0.020 0.000 0.888 42 V CB 1.280 33.145 31.823 0.070 0.000 0.995 42 V HN 0.756 nan 8.190 nan 0.000 0.429 43 Y N 3.019 123.394 120.300 0.125 0.000 2.512 43 Y HA 0.536 5.087 4.550 0.000 0.000 0.348 43 Y C -0.239 175.793 175.900 0.220 0.000 0.990 43 Y CA -1.124 57.076 58.100 0.168 0.000 1.033 43 Y CB 1.719 40.221 38.460 0.070 0.000 1.259 43 Y HN 0.664 nan 8.280 nan 0.000 0.461 44 F N 2.259 122.367 119.950 0.263 0.000 2.459 44 F HA 0.691 5.218 4.527 0.000 0.000 0.346 44 F C -0.198 175.613 175.800 0.018 0.000 1.128 44 F CA -0.048 57.987 58.000 0.058 0.000 1.268 44 F CB 0.324 39.387 39.000 0.104 0.000 1.161 44 F HN 0.581 nan 8.300 nan 0.000 0.583 45 A N 5.363 127.818 122.820 -0.608 0.000 2.610 45 A HA 0.697 5.018 4.320 0.001 0.000 0.291 45 A C -1.370 175.905 177.584 -0.516 0.000 1.086 45 A CA -1.104 50.744 52.037 -0.315 0.000 0.677 45 A CB 1.382 20.347 19.000 -0.058 0.000 1.278 45 A HN 0.835 nan 8.150 nan 0.000 0.414 46 R N 0.862 121.246 120.500 -0.194 0.000 2.387 46 R HA 0.430 4.771 4.340 0.001 0.000 0.314 46 R C -1.338 174.971 176.300 0.015 0.000 0.958 46 R CA -0.606 55.410 56.100 -0.140 0.000 0.846 46 R CB 1.515 31.767 30.300 -0.080 0.000 1.147 46 R HN 0.746 nan 8.270 nan 0.000 0.447 47 D N 3.090 123.498 120.400 0.014 0.000 2.295 47 D HA -0.004 4.637 4.640 0.001 0.000 0.248 47 D C 0.672 176.906 176.300 -0.110 0.000 1.154 47 D CA -0.002 54.001 54.000 0.005 0.000 0.857 47 D CB 2.035 42.866 40.800 0.052 0.000 1.117 47 D HN 0.261 nan 8.370 nan 0.000 0.468 48 V N 5.599 125.392 119.914 -0.202 0.000 2.667 48 V HA -0.135 3.985 4.120 0.001 0.000 0.252 48 V C 2.192 178.202 176.094 -0.140 0.000 1.065 48 V CA 1.451 63.657 62.300 -0.156 0.000 1.083 48 V CB -0.245 31.474 31.823 -0.173 0.000 0.692 48 V HN 0.528 nan 8.190 nan 0.000 0.468 49 R N 1.492 121.887 120.500 -0.174 0.000 2.193 49 R HA -0.069 4.271 4.340 0.001 0.000 0.229 49 R C 1.253 177.496 176.300 -0.095 0.000 1.110 49 R CA 1.599 57.615 56.100 -0.141 0.000 0.988 49 R CB -0.147 30.054 30.300 -0.164 0.000 0.871 49 R HN 0.831 nan 8.270 nan 0.000 0.458 50 N N -3.113 115.539 118.700 -0.080 0.000 1.997 50 N HA 0.039 4.780 4.740 0.001 0.000 0.225 50 N C -0.242 175.244 175.510 -0.039 0.000 1.383 50 N CA 0.034 53.053 53.050 -0.053 0.000 0.770 50 N CB 0.770 39.230 38.487 -0.045 0.000 1.178 50 N HN -0.149 nan 8.380 nan 0.000 0.515 51 S N -0.580 115.093 115.700 -0.045 0.000 3.127 51 S HA -0.214 4.256 4.470 0.001 0.000 0.281 51 S C -0.196 174.386 174.600 -0.030 0.000 1.293 51 S CA 0.969 59.149 58.200 -0.034 0.000 1.156 51 S CB -1.355 61.832 63.200 -0.022 0.000 1.389 51 S HN 0.668 nan 8.310 nan 0.000 0.672 52 E N 0.730 120.913 120.200 -0.029 0.000 2.373 52 E HA 0.261 4.611 4.350 0.001 0.000 0.267 52 E C 0.183 176.737 176.600 -0.077 0.000 1.032 52 E CA -0.225 56.159 56.400 -0.026 0.000 0.889 52 E CB 0.798 30.496 29.700 -0.003 0.000 0.984 52 E HN 0.183 nan 8.360 nan 0.000 0.425 53 V N 4.203 124.044 119.914 -0.122 0.000 2.637 53 V HA 0.131 4.251 4.120 0.001 0.000 0.296 53 V C 0.449 176.422 176.094 -0.202 0.000 1.046 53 V CA -0.029 62.080 62.300 -0.319 0.000 1.066 53 V CB 0.754 32.331 31.823 -0.410 0.000 0.968 53 V HN 0.473 nan 8.190 nan 0.000 0.483 54 V N 1.685 121.418 119.914 -0.302 0.000 3.167 54 V HA 1.045 5.165 4.120 0.001 0.000 0.310 54 V C -0.265 175.795 176.094 -0.057 0.000 1.207 54 V CA -0.910 61.344 62.300 -0.076 0.000 1.059 54 V CB 1.935 33.761 31.823 0.006 0.000 1.079 54 V HN 1.071 nan 8.190 nan 0.000 0.446 55 A N 1.484 124.389 122.820 0.142 0.000 2.337 55 A HA 0.932 5.253 4.320 0.001 0.000 0.329 55 A C -0.701 176.947 177.584 0.105 0.000 1.146 55 A CA -0.729 51.438 52.037 0.217 0.000 0.800 55 A CB 0.833 20.020 19.000 0.312 0.000 1.220 55 A HN 0.912 nan 8.150 nan 0.000 0.472 56 I N 1.727 122.371 120.570 0.124 0.000 2.499 56 I HA 0.338 4.508 4.170 0.001 0.000 0.288 56 I C -0.261 175.956 176.117 0.167 0.000 1.048 56 I CA -0.472 60.880 61.300 0.086 0.000 1.062 56 I CB 2.198 40.188 38.000 -0.017 0.000 1.238 56 I HN 0.679 nan 8.210 nan 0.000 0.426 57 K N 7.281 127.754 120.400 0.122 0.000 2.334 57 K HA 0.372 4.693 4.320 0.001 0.000 0.265 57 K C -0.708 175.956 176.600 0.108 0.000 1.039 57 K CA -0.653 55.695 56.287 0.101 0.000 0.920 57 K CB 0.846 33.336 32.500 -0.017 0.000 1.160 57 K HN 0.485 nan 8.250 nan 0.000 0.451 58 K N 4.944 125.411 120.400 0.113 0.000 2.276 58 K HA 0.241 4.561 4.320 0.001 0.000 0.283 58 K C -0.229 176.478 176.600 0.178 0.000 1.044 58 K CA -0.093 56.210 56.287 0.026 0.000 0.944 58 K CB 1.155 33.596 32.500 -0.099 0.000 1.012 58 K HN 0.531 nan 8.250 nan 0.000 0.472 59 M N 1.749 121.483 119.600 0.223 0.000 2.053 59 M HA 0.114 4.594 4.480 0.001 0.000 0.297 59 M C -0.238 176.270 176.300 0.347 0.000 0.921 59 M CA -0.447 55.026 55.300 0.288 0.000 0.918 59 M CB 2.073 34.836 32.600 0.272 0.000 1.499 59 M HN 0.437 nan 8.290 nan 0.000 0.422 60 S N 2.038 117.909 115.700 0.284 0.000 2.564 60 S HA 0.230 4.701 4.470 0.001 0.000 0.278 60 S C -0.219 174.596 174.600 0.359 0.000 1.333 60 S CA -0.111 58.251 58.200 0.270 0.000 1.048 60 S CB 0.285 63.576 63.200 0.152 0.000 0.900 60 S HN 0.650 nan 8.310 nan 0.000 0.505 61 Y N 2.119 122.564 120.300 0.242 0.000 2.721 61 Y HA 0.489 5.040 4.550 0.000 0.000 0.251 61 Y C 1.147 177.139 175.900 0.152 0.000 1.136 61 Y CA -0.275 57.971 58.100 0.244 0.000 1.142 61 Y CB -0.429 38.268 38.460 0.395 0.000 1.212 61 Y HN 0.515 nan 8.280 nan 0.000 0.565 62 S N 0.240 115.896 115.700 -0.073 0.000 2.398 62 S HA 0.309 4.780 4.470 0.001 0.000 0.220 62 S C 1.985 176.548 174.600 -0.063 0.000 1.046 62 S CA 1.184 59.279 58.200 -0.174 0.000 0.953 62 S CB -0.895 62.210 63.200 -0.157 0.000 0.856 62 S HN 0.928 nan 8.310 nan 0.000 0.506 63 G N 2.185 110.985 108.800 0.001 0.000 2.678 63 G HA2 -0.443 3.517 3.960 0.001 0.000 0.362 63 G HA3 -0.443 3.517 3.960 0.001 0.000 0.362 63 G C 0.774 175.673 174.900 -0.002 0.000 1.169 63 G CA 1.696 46.807 45.100 0.019 0.000 0.933 63 G HN 0.618 nan 8.290 nan 0.000 0.587 64 K N -0.955 119.450 120.400 0.009 0.000 2.401 64 K HA 0.377 4.697 4.320 0.001 0.000 0.230 64 K C 1.151 177.755 176.600 0.006 0.000 1.183 64 K CA 0.604 56.890 56.287 -0.001 0.000 0.798 64 K CB -0.335 32.169 32.500 0.007 0.000 1.455 64 K HN 0.390 nan 8.250 nan 0.000 0.430 65 Q N 1.806 121.624 119.800 0.030 0.000 2.402 65 Q HA 0.099 4.439 4.340 0.001 0.000 0.238 65 Q C 0.419 176.476 176.000 0.095 0.000 1.126 65 Q CA -0.070 55.764 55.803 0.052 0.000 0.904 65 Q CB 0.472 29.242 28.738 0.054 0.000 1.357 65 Q HN 0.401 nan 8.270 nan 0.000 0.491 66 S N 2.927 118.691 115.700 0.106 0.000 2.419 66 S HA -0.194 4.277 4.470 0.001 0.000 0.235 66 S C 1.514 176.272 174.600 0.263 0.000 1.019 66 S CA 1.254 59.579 58.200 0.209 0.000 0.982 66 S CB -0.164 63.151 63.200 0.192 0.000 0.789 66 S HN 0.657 nan 8.310 nan 0.000 0.490 67 N N 1.968 120.777 118.700 0.182 0.000 2.006 67 N HA -0.146 4.594 4.740 0.001 0.000 0.196 67 N C 1.770 177.402 175.510 0.203 0.000 1.057 67 N CA 2.013 55.177 53.050 0.190 0.000 0.853 67 N CB -0.695 37.867 38.487 0.125 0.000 1.051 67 N HN 0.621 nan 8.380 nan 0.000 0.423 68 E N 0.436 120.724 120.200 0.147 0.000 2.086 68 E HA -0.266 4.085 4.350 0.001 0.000 0.200 68 E C 1.764 178.453 176.600 0.149 0.000 1.012 68 E CA 1.463 57.936 56.400 0.122 0.000 0.812 68 E CB -0.034 29.721 29.700 0.092 0.000 0.743 68 E HN 0.354 nan 8.360 nan 0.000 0.453 69 K N -0.021 120.496 120.400 0.195 0.000 2.020 69 K HA -0.200 4.121 4.320 0.001 0.000 0.212 69 K C 2.049 178.805 176.600 0.261 0.000 1.050 69 K CA 1.744 58.173 56.287 0.237 0.000 0.929 69 K CB -0.505 32.169 32.500 0.290 0.000 0.714 69 K HN 0.444 nan 8.250 nan 0.000 0.443 70 W N 1.981 123.347 121.300 0.110 0.000 2.379 70 W HA -0.240 4.420 4.660 0.001 0.000 0.307 70 W C 1.909 178.431 176.519 0.005 0.000 1.200 70 W CA 1.310 58.651 57.345 -0.005 0.000 1.297 70 W CB -0.085 29.352 29.460 -0.039 0.000 1.140 70 W HN 0.151 nan 8.180 nan 0.000 0.507 71 Q N 1.263 121.069 119.800 0.011 0.000 2.077 71 Q HA -0.227 4.114 4.340 0.001 0.000 0.206 71 Q C 1.684 177.596 176.000 -0.147 0.000 0.989 71 Q CA 2.514 58.265 55.803 -0.087 0.000 0.853 71 Q CB -0.937 27.832 28.738 0.052 0.000 0.907 71 Q HN 0.217 nan 8.270 nan 0.000 0.418 72 D N -0.579 119.784 120.400 -0.062 0.000 2.104 72 D HA -0.161 4.480 4.640 0.001 0.000 0.194 72 D C 1.951 178.179 176.300 -0.120 0.000 0.994 72 D CA 1.150 55.118 54.000 -0.053 0.000 0.830 72 D CB -0.265 40.552 40.800 0.028 0.000 0.959 72 D HN 0.306 nan 8.370 nan 0.000 0.452 73 I N 0.469 120.940 120.570 -0.167 0.000 2.099 73 I HA -0.255 3.915 4.170 0.001 0.000 0.239 73 I C 2.495 178.425 176.117 -0.312 0.000 1.066 73 I CA 0.902 62.080 61.300 -0.203 0.000 1.324 73 I CB -0.122 37.739 38.000 -0.232 0.000 1.037 73 I HN -0.032 nan 8.210 nan 0.000 0.401 74 I N 0.355 120.623 120.570 -0.503 0.000 2.315 74 I HA -0.307 3.864 4.170 0.001 0.000 0.248 74 I C 2.596 178.557 176.117 -0.260 0.000 1.117 74 I CA 1.278 62.315 61.300 -0.438 0.000 1.404 74 I CB -0.217 37.440 38.000 -0.572 0.000 1.071 74 I HN 0.187 nan 8.210 nan 0.000 0.419 75 K N 0.927 121.203 120.400 -0.207 0.000 2.032 75 K HA -0.288 4.032 4.320 0.001 0.000 0.209 75 K C 2.072 178.604 176.600 -0.112 0.000 1.048 75 K CA 1.945 58.157 56.287 -0.126 0.000 0.927 75 K CB -0.111 32.329 32.500 -0.100 0.000 0.712 75 K HN 0.256 nan 8.250 nan 0.000 0.441 76 E N -0.174 119.939 120.200 -0.144 0.000 2.110 76 E HA -0.158 4.192 4.350 0.001 0.000 0.193 76 E C 1.822 178.295 176.600 -0.211 0.000 0.988 76 E CA 1.146 57.460 56.400 -0.143 0.000 0.804 76 E CB 0.175 29.786 29.700 -0.148 0.000 0.745 76 E HN 0.152 nan 8.360 nan 0.000 0.458 77 V N 0.795 120.543 119.914 -0.277 0.000 2.358 77 V HA -0.214 3.907 4.120 0.001 0.000 0.246 77 V C 2.385 178.265 176.094 -0.357 0.000 1.047 77 V CA 1.826 63.882 62.300 -0.407 0.000 1.035 77 V CB -0.435 31.144 31.823 -0.407 0.000 0.658 77 V HN 0.243 nan 8.190 nan 0.000 0.452 78 R N -1.089 119.273 120.500 -0.230 0.000 2.091 78 R HA -0.202 4.138 4.340 0.001 0.000 0.238 78 R C 2.211 178.409 176.300 -0.169 0.000 1.136 78 R CA 2.136 58.129 56.100 -0.177 0.000 0.959 78 R CB -0.464 29.767 30.300 -0.115 0.000 0.856 78 R HN 0.550 nan 8.270 nan 0.000 0.437 79 F N 0.842 120.633 119.950 -0.264 0.000 2.084 79 F HA -0.188 4.339 4.527 0.000 0.000 0.296 79 F C 1.852 177.436 175.800 -0.360 0.000 1.111 79 F CA 1.137 58.983 58.000 -0.257 0.000 1.224 79 F CB -0.151 38.728 39.000 -0.201 0.000 0.991 79 F HN -0.113 nan 8.300 nan 0.000 0.471 80 L N 0.764 121.813 121.223 -0.291 0.000 2.079 80 L HA -0.258 4.082 4.340 0.001 0.000 0.210 80 L C 2.357 178.899 176.870 -0.546 0.000 1.081 80 L CA 1.668 56.168 54.840 -0.566 0.000 0.752 80 L CB -1.523 39.940 42.059 -0.994 0.000 0.896 80 L HN 0.314 nan 8.230 nan 0.000 0.433 81 Q N -1.264 118.251 119.800 -0.475 0.000 2.443 81 Q HA -0.236 4.104 4.340 0.001 0.000 0.213 81 Q C 1.820 177.705 176.000 -0.193 0.000 0.982 81 Q CA 1.130 56.805 55.803 -0.214 0.000 0.894 81 Q CB 0.083 28.715 28.738 -0.176 0.000 0.947 81 Q HN 0.284 nan 8.270 nan 0.000 0.480 82 K N -0.737 119.473 120.400 -0.317 0.000 2.354 82 K HA 0.160 4.481 4.320 0.001 0.000 0.194 82 K C -0.184 176.236 176.600 -0.299 0.000 1.045 82 K CA -0.054 56.037 56.287 -0.326 0.000 1.026 82 K CB 0.584 32.807 32.500 -0.461 0.000 0.866 82 K HN 0.024 nan 8.250 nan 0.000 0.530 83 L N 1.642 122.683 121.223 -0.304 0.000 2.397 83 L HA 0.317 4.657 4.340 0.001 0.000 0.271 83 L C -0.031 176.797 176.870 -0.070 0.000 1.148 83 L CA -0.052 54.691 54.840 -0.162 0.000 0.825 83 L CB 0.935 42.842 42.059 -0.254 0.000 1.117 83 L HN 0.029 nan 8.230 nan 0.000 0.456 84 R N 2.032 122.525 120.500 -0.013 0.000 2.850 84 R HA 0.374 4.715 4.340 0.001 0.000 0.266 84 R C -1.480 174.653 176.300 -0.277 0.000 1.782 84 R CA -0.747 55.297 56.100 -0.093 0.000 1.310 84 R CB 1.189 31.474 30.300 -0.024 0.000 1.337 84 R HN 0.694 nan 8.270 nan 0.000 0.546 85 H N 0.909 119.708 119.070 -0.451 0.000 3.121 85 H HA 0.202 4.759 4.556 0.001 0.000 0.337 85 H C -2.338 172.818 175.328 -0.285 0.000 1.198 85 H CA -1.227 54.501 56.048 -0.533 0.000 1.274 85 H CB 2.246 31.325 29.762 -1.139 0.000 1.954 85 H HN 0.109 nan 8.280 nan 0.000 0.531 86 P HA 0.010 nan 4.420 nan 0.000 0.226 86 P C -0.122 177.162 177.300 -0.026 0.000 1.153 86 P CA 1.018 63.975 63.100 -0.238 0.000 0.777 86 P CB 0.225 31.733 31.700 -0.320 0.000 0.794 87 N N -1.103 117.761 118.700 0.274 0.000 2.276 87 N HA 0.045 4.785 4.740 0.001 0.000 0.212 87 N C 0.023 175.651 175.510 0.197 0.000 1.127 87 N CA 0.064 53.245 53.050 0.218 0.000 0.834 87 N CB 0.026 38.636 38.487 0.205 0.000 1.014 87 N HN 0.193 nan 8.380 nan 0.000 0.491 88 T N -2.482 112.186 114.554 0.190 0.000 2.932 88 T HA 0.471 4.821 4.350 0.001 0.000 0.289 88 T C -0.098 174.709 174.700 0.178 0.000 1.039 88 T CA -0.891 61.355 62.100 0.242 0.000 1.024 88 T CB 1.643 70.641 68.868 0.217 0.000 1.090 88 T HN -0.171 nan 8.240 nan 0.000 0.496 89 I N 2.119 122.840 120.570 0.252 0.000 2.556 89 I HA 0.145 4.315 4.170 0.001 0.000 0.284 89 I C 0.714 176.911 176.117 0.133 0.000 1.114 89 I CA 0.089 61.496 61.300 0.178 0.000 1.418 89 I CB 0.752 38.891 38.000 0.231 0.000 1.394 89 I HN 0.756 nan 8.210 nan 0.000 0.552 90 Q N 6.229 126.086 119.800 0.095 0.000 2.304 90 Q HA 0.043 4.384 4.340 0.001 0.000 0.260 90 Q C -1.496 174.587 176.000 0.138 0.000 0.965 90 Q CA -0.364 55.488 55.803 0.083 0.000 0.898 90 Q CB 0.607 29.374 28.738 0.048 0.000 1.196 90 Q HN 0.623 nan 8.270 nan 0.000 0.402 91 Y N 3.916 124.204 120.300 -0.021 0.000 2.308 91 Y HA 0.261 4.811 4.550 0.001 0.000 0.329 91 Y C -0.094 175.815 175.900 0.014 0.000 1.111 91 Y CA -0.255 57.835 58.100 -0.017 0.000 1.179 91 Y CB 1.018 39.433 38.460 -0.074 0.000 1.201 91 Y HN 0.737 nan 8.280 nan 0.000 0.483 92 R N 3.216 123.366 120.500 -0.582 0.000 2.509 92 R HA 0.438 4.778 4.340 0.001 0.000 0.297 92 R C -0.007 176.030 176.300 -0.439 0.000 0.951 92 R CA 0.250 56.129 56.100 -0.367 0.000 1.103 92 R CB 0.827 31.090 30.300 -0.063 0.000 1.283 92 R HN 0.961 nan 8.270 nan 0.000 0.534 93 G N 0.560 108.672 108.800 -1.147 0.000 2.343 93 G HA2 -0.002 3.958 3.960 0.001 0.000 0.465 93 G HA3 -0.002 3.958 3.960 0.001 0.000 0.465 93 G C -1.103 173.527 174.900 -0.450 0.000 1.282 93 G CA -0.664 43.956 45.100 -0.800 0.000 0.996 93 G HN 0.260 nan 8.290 nan 0.000 0.521 94 C N -1.829 117.178 119.300 -0.489 0.000 3.090 94 C HA 0.979 5.439 4.460 0.001 0.000 0.305 94 C C -0.724 174.103 174.990 -0.272 0.000 1.292 94 C CA -1.402 57.487 59.018 -0.215 0.000 1.482 94 C CB 0.807 28.372 27.740 -0.292 0.000 1.897 94 C HN 1.077 nan 8.230 nan 0.000 0.469 95 Y N -0.062 120.509 120.300 0.452 0.000 2.693 95 Y HA 0.862 5.412 4.550 0.001 0.000 0.331 95 Y C -0.302 175.937 175.900 0.565 0.000 1.092 95 Y CA -1.324 57.052 58.100 0.459 0.000 1.131 95 Y CB 1.549 40.115 38.460 0.177 0.000 1.318 95 Y HN 0.868 nan 8.280 nan 0.000 0.510 96 L N 1.747 123.222 121.223 0.421 0.000 2.562 96 L HA 0.631 4.971 4.340 0.001 0.000 0.266 96 L C -1.668 175.286 176.870 0.141 0.000 0.949 96 L CA -0.559 54.433 54.840 0.253 0.000 0.879 96 L CB 1.460 43.458 42.059 -0.103 0.000 1.278 96 L HN 0.623 nan 8.230 nan 0.000 0.404 97 R N 3.225 123.849 120.500 0.206 0.000 2.604 97 R HA 0.297 4.637 4.340 0.001 0.000 0.281 97 R C -0.820 175.563 176.300 0.137 0.000 1.020 97 R CA -0.464 55.709 56.100 0.121 0.000 0.899 97 R CB 1.527 31.881 30.300 0.089 0.000 1.205 97 R HN 0.661 nan 8.270 nan 0.000 0.450 98 E N 4.651 124.845 120.200 -0.010 0.000 2.160 98 E HA -0.334 4.016 4.350 0.001 0.000 0.180 98 E C -0.788 175.801 176.600 -0.019 0.000 1.452 98 E CA 1.237 57.608 56.400 -0.049 0.000 0.683 98 E CB -1.464 28.271 29.700 0.060 0.000 1.072 98 E HN 0.887 nan 8.360 nan 0.000 0.332 99 H N -2.235 116.763 119.070 -0.119 0.000 2.731 99 H HA -0.149 4.407 4.556 0.001 0.000 0.305 99 H C -0.436 174.735 175.328 -0.261 0.000 1.132 99 H CA 1.544 57.243 56.048 -0.582 0.000 1.148 99 H CB -1.823 27.495 29.762 -0.739 0.000 1.379 99 H HN 0.531 nan 8.280 nan 0.000 0.398 100 T N 0.097 114.839 114.554 0.312 0.000 2.840 100 T HA 0.629 4.979 4.350 0.001 0.000 0.287 100 T C 0.324 175.439 174.700 0.693 0.000 0.991 100 T CA -0.055 62.325 62.100 0.466 0.000 0.964 100 T CB 2.010 71.077 68.868 0.331 0.000 0.954 100 T HN 0.495 nan 8.240 nan 0.000 0.438 101 A N 3.058 126.300 122.820 0.702 0.000 2.328 101 A HA 0.610 4.931 4.320 0.001 0.000 0.284 101 A C -1.012 176.986 177.584 0.691 0.000 1.160 101 A CA -0.593 51.880 52.037 0.727 0.000 0.818 101 A CB 0.170 19.561 19.000 0.651 0.000 1.087 101 A HN 0.781 nan 8.150 nan 0.000 0.504 102 W N 2.426 123.972 121.300 0.409 0.000 2.391 102 W HA 0.553 5.213 4.660 0.000 0.000 0.311 102 W C -0.507 176.169 176.519 0.261 0.000 1.087 102 W CA -0.665 56.852 57.345 0.288 0.000 1.209 102 W CB 0.926 30.531 29.460 0.241 0.000 1.273 102 W HN 0.333 nan 8.180 nan 0.000 0.482 103 L N 4.986 126.427 121.223 0.364 0.000 2.319 103 L HA 0.478 4.818 4.340 0.001 0.000 0.281 103 L C -0.269 176.743 176.870 0.236 0.000 1.005 103 L CA -1.053 53.967 54.840 0.300 0.000 0.828 103 L CB 0.878 43.074 42.059 0.228 0.000 1.227 103 L HN 0.033 nan 8.230 nan 0.000 0.415 104 V N 4.454 124.481 119.914 0.189 0.000 2.567 104 V HA 0.550 4.670 4.120 0.001 0.000 0.289 104 V C 0.316 176.453 176.094 0.072 0.000 1.049 104 V CA -0.269 62.080 62.300 0.082 0.000 0.969 104 V CB 1.873 33.742 31.823 0.077 0.000 0.995 104 V HN 0.763 nan 8.190 nan 0.000 0.471 105 M N 2.271 121.926 119.600 0.092 0.000 2.683 105 M HA 0.431 4.911 4.480 0.001 0.000 0.274 105 M C -0.274 176.099 176.300 0.123 0.000 1.272 105 M CA -0.679 54.694 55.300 0.122 0.000 0.833 105 M CB 2.361 35.059 32.600 0.165 0.000 1.708 105 M HN 0.827 nan 8.290 nan 0.000 0.463 106 E N 0.603 120.875 120.200 0.120 0.000 2.410 106 E HA 0.105 4.456 4.350 0.001 0.000 0.255 106 E C -1.673 175.046 176.600 0.198 0.000 1.194 106 E CA -0.236 56.245 56.400 0.135 0.000 0.955 106 E CB 0.821 30.578 29.700 0.095 0.000 0.988 106 E HN 0.553 nan 8.360 nan 0.000 0.461 107 Y N 0.343 120.671 120.300 0.046 0.000 2.393 107 Y HA 0.397 4.947 4.550 0.000 0.000 0.341 107 Y C -1.117 174.824 175.900 0.069 0.000 0.988 107 Y CA -1.131 57.006 58.100 0.063 0.000 1.078 107 Y CB 1.220 39.711 38.460 0.052 0.000 1.203 107 Y HN 0.674 nan 8.280 nan 0.000 0.453 108 C N 5.566 124.351 119.300 -0.858 0.000 2.562 108 C HA 0.361 4.821 4.460 0.001 0.000 0.332 108 C C 1.648 176.133 174.990 -0.842 0.000 1.201 108 C CA -0.996 57.637 59.018 -0.643 0.000 1.803 108 C CB 1.239 28.802 27.740 -0.295 0.000 2.328 108 C HN 0.981 nan 8.230 nan 0.000 0.500 109 L N 1.283 122.282 121.223 -0.373 0.000 1.978 109 L HA 0.041 4.381 4.340 0.001 0.000 0.218 109 L C 1.244 177.991 176.870 -0.205 0.000 1.075 109 L CA 2.866 57.586 54.840 -0.200 0.000 0.767 109 L CB -1.329 40.678 42.059 -0.085 0.000 0.890 109 L HN 1.059 nan 8.230 nan 0.000 0.434 110 G N -2.126 106.566 108.800 -0.180 0.000 2.340 110 G HA2 0.274 4.235 3.960 0.001 0.000 0.299 110 G HA3 0.274 4.235 3.960 0.001 0.000 0.299 110 G C -1.063 173.771 174.900 -0.110 0.000 1.291 110 G CA 0.113 45.127 45.100 -0.144 0.000 0.841 110 G HN 0.233 nan 8.290 nan 0.000 0.500 111 S N -0.578 115.067 115.700 -0.091 0.000 2.652 111 S HA 0.626 5.096 4.470 0.001 0.000 0.270 111 S C 1.673 176.237 174.600 -0.059 0.000 1.243 111 S CA 0.681 58.836 58.200 -0.076 0.000 0.999 111 S CB 1.609 64.763 63.200 -0.076 0.000 0.973 111 S HN 2.007 nan 8.310 nan 0.000 0.544 112 A N 1.680 124.472 122.820 -0.047 0.000 1.972 112 A HA -0.006 4.314 4.320 0.001 0.000 0.219 112 A C 2.313 179.889 177.584 -0.013 0.000 1.169 112 A CA 1.773 53.795 52.037 -0.025 0.000 0.635 112 A CB -1.519 17.468 19.000 -0.021 0.000 0.810 112 A HN 0.803 nan 8.150 nan 0.000 0.446 113 S N 0.334 116.021 115.700 -0.021 0.000 2.359 113 S HA -0.201 4.269 4.470 0.001 0.000 0.223 113 S C 1.651 176.234 174.600 -0.030 0.000 1.039 113 S CA 1.598 59.791 58.200 -0.011 0.000 1.042 113 S CB -0.500 62.686 63.200 -0.023 0.000 0.915 113 S HN 0.661 nan 8.310 nan 0.000 0.439 114 D N 1.438 121.806 120.400 -0.054 0.000 2.158 114 D HA -0.119 4.521 4.640 0.001 0.000 0.197 114 D C 1.918 178.163 176.300 -0.093 0.000 0.995 114 D CA 0.817 54.769 54.000 -0.080 0.000 0.846 114 D CB -0.481 40.261 40.800 -0.097 0.000 0.941 114 D HN 0.343 nan 8.370 nan 0.000 0.456 115 L N 0.137 121.324 121.223 -0.060 0.000 1.989 115 L HA -0.178 4.162 4.340 0.001 0.000 0.211 115 L C 2.564 179.423 176.870 -0.018 0.000 1.071 115 L CA 1.010 55.828 54.840 -0.036 0.000 0.749 115 L CB -0.528 41.561 42.059 0.050 0.000 0.890 115 L HN 0.055 nan 8.230 nan 0.000 0.431 116 L N -0.896 120.336 121.223 0.015 0.000 2.376 116 L HA -0.120 4.221 4.340 0.001 0.000 0.219 116 L C 2.292 179.160 176.870 -0.004 0.000 1.133 116 L CA 0.721 55.582 54.840 0.036 0.000 0.816 116 L CB -0.379 41.703 42.059 0.038 0.000 0.933 116 L HN 0.249 nan 8.230 nan 0.000 0.449 117 E N -0.271 119.904 120.200 -0.041 0.000 2.076 117 E HA -0.118 4.232 4.350 0.001 0.000 0.190 117 E C 2.316 178.867 176.600 -0.082 0.000 0.979 117 E CA 0.771 57.143 56.400 -0.048 0.000 0.807 117 E CB 0.106 29.777 29.700 -0.048 0.000 0.761 117 E HN 0.189 nan 8.360 nan 0.000 0.454 118 V N 1.407 121.221 119.914 -0.166 0.000 2.295 118 V HA -0.255 3.865 4.120 0.001 0.000 0.246 118 V C 1.968 177.912 176.094 -0.250 0.000 1.049 118 V CA 1.854 63.996 62.300 -0.263 0.000 1.024 118 V CB -0.524 31.050 31.823 -0.415 0.000 0.648 118 V HN 0.379 nan 8.190 nan 0.000 0.447 119 H N 0.110 119.181 119.070 0.000 0.000 2.535 119 H HA 0.119 4.675 4.556 0.001 0.000 0.273 119 H C 0.855 176.187 175.328 0.007 0.000 0.983 119 H CA 0.302 56.353 56.048 0.006 0.000 1.238 119 H CB -0.009 29.761 29.762 0.012 0.000 1.412 119 H HN 0.385 nan 8.280 nan 0.000 0.562 120 K N 1.122 121.569 120.400 0.078 0.000 3.077 120 K HA -0.158 4.162 4.320 0.001 0.000 0.264 120 K C -0.490 176.148 176.600 0.062 0.000 1.008 120 K CA 0.576 56.891 56.287 0.047 0.000 0.740 120 K CB -1.142 31.376 32.500 0.030 0.000 1.273 120 K HN 0.374 nan 8.250 nan 0.000 0.477 121 K N -0.355 120.100 120.400 0.092 0.000 2.570 121 K HA 0.287 4.608 4.320 0.001 0.000 0.256 121 K C -2.703 173.965 176.600 0.115 0.000 0.939 121 K CA -1.473 54.869 56.287 0.091 0.000 0.833 121 K CB 2.725 35.279 32.500 0.088 0.000 1.318 121 K HN -0.171 nan 8.250 nan 0.000 0.433 122 P HA 0.175 nan 4.420 nan 0.000 0.272 122 P C 0.010 177.420 177.300 0.184 0.000 1.230 122 P CA -0.378 62.824 63.100 0.170 0.000 0.788 122 P CB 0.705 32.559 31.700 0.256 0.000 0.949 123 L N 0.703 122.029 121.223 0.171 0.000 2.475 123 L HA 0.157 4.498 4.340 0.001 0.000 0.253 123 L C 1.326 178.318 176.870 0.203 0.000 1.198 123 L CA -0.568 54.352 54.840 0.133 0.000 0.814 123 L CB -0.392 41.718 42.059 0.085 0.000 1.134 123 L HN 0.358 nan 8.230 nan 0.000 0.478 124 Q N 0.342 120.227 119.800 0.142 0.000 2.395 124 Q HA -0.059 4.281 4.340 0.001 0.000 0.271 124 Q C 0.842 176.966 176.000 0.206 0.000 1.026 124 Q CA 0.049 55.971 55.803 0.199 0.000 0.900 124 Q CB 0.709 29.513 28.738 0.110 0.000 1.266 124 Q HN 0.555 nan 8.270 nan 0.000 0.430 125 E N 1.487 121.901 120.200 0.357 0.000 2.097 125 E HA -0.259 4.091 4.350 0.001 0.000 0.196 125 E C 1.379 178.013 176.600 0.057 0.000 1.000 125 E CA 1.868 58.418 56.400 0.249 0.000 0.804 125 E CB 0.062 30.040 29.700 0.464 0.000 0.740 125 E HN 0.613 nan 8.360 nan 0.000 0.454 126 V N 0.445 120.398 119.914 0.065 0.000 2.287 126 V HA -0.261 3.860 4.120 0.001 0.000 0.248 126 V C 2.100 178.151 176.094 -0.072 0.000 1.053 126 V CA 2.309 64.600 62.300 -0.016 0.000 1.027 126 V CB -0.902 30.923 31.823 0.003 0.000 0.646 126 V HN 0.237 nan 8.190 nan 0.000 0.447 127 E N 0.511 120.690 120.200 -0.035 0.000 2.072 127 E HA -0.101 4.250 4.350 0.001 0.000 0.191 127 E C 2.168 178.713 176.600 -0.093 0.000 0.985 127 E CA 1.417 57.787 56.400 -0.050 0.000 0.801 127 E CB -0.321 29.371 29.700 -0.013 0.000 0.750 127 E HN 0.582 nan 8.360 nan 0.000 0.452 128 I N 1.251 121.754 120.570 -0.113 0.000 2.399 128 I HA -0.305 3.865 4.170 0.001 0.000 0.254 128 I C 2.411 178.369 176.117 -0.264 0.000 1.146 128 I CA 0.942 62.123 61.300 -0.198 0.000 1.412 128 I CB -0.265 37.530 38.000 -0.341 0.000 1.076 128 I HN 0.115 nan 8.210 nan 0.000 0.432 129 A N 0.576 123.195 122.820 -0.335 0.000 1.874 129 A HA 0.001 4.321 4.320 0.001 0.000 0.214 129 A C 2.582 179.901 177.584 -0.442 0.000 1.189 129 A CA 1.334 52.949 52.037 -0.703 0.000 0.615 129 A CB -0.810 17.686 19.000 -0.839 0.000 0.830 129 A HN 0.371 nan 8.150 nan 0.000 0.443 130 A N -0.328 122.343 122.820 -0.249 0.000 1.883 130 A HA -0.062 4.259 4.320 0.001 0.000 0.217 130 A C 2.242 179.772 177.584 -0.091 0.000 1.186 130 A CA 1.996 53.961 52.037 -0.121 0.000 0.624 130 A CB -1.063 17.885 19.000 -0.086 0.000 0.822 130 A HN 0.392 nan 8.150 nan 0.000 0.444 131 V N -0.415 119.435 119.914 -0.106 0.000 2.261 131 V HA -0.245 3.875 4.120 0.001 0.000 0.246 131 V C 2.760 178.807 176.094 -0.079 0.000 1.047 131 V CA 2.545 64.796 62.300 -0.081 0.000 1.015 131 V CB -1.317 30.464 31.823 -0.070 0.000 0.642 131 V HN 0.614 nan 8.190 nan 0.000 0.446 132 T N -1.283 113.198 114.554 -0.122 0.000 2.720 132 T HA -0.251 4.100 4.350 0.001 0.000 0.268 132 T C 1.926 176.594 174.700 -0.054 0.000 1.037 132 T CA 2.002 64.033 62.100 -0.114 0.000 1.144 132 T CB -0.377 68.346 68.868 -0.242 0.000 0.864 132 T HN 0.581 nan 8.240 nan 0.000 0.444 133 H N 1.052 119.984 119.070 -0.230 0.000 2.326 133 H HA 0.072 4.628 4.556 0.000 0.000 0.301 133 H C 2.447 177.729 175.328 -0.078 0.000 1.081 133 H CA 1.714 57.653 56.048 -0.181 0.000 1.334 133 H CB -0.914 28.712 29.762 -0.227 0.000 1.385 133 H HN 0.340 nan 8.280 nan 0.000 0.504 134 G N -0.087 108.659 108.800 -0.091 0.000 2.422 134 G HA2 -0.229 3.732 3.960 0.001 0.000 0.218 134 G HA3 -0.229 3.732 3.960 0.001 0.000 0.218 134 G C 1.925 176.803 174.900 -0.038 0.000 1.146 134 G CA 1.202 46.234 45.100 -0.113 0.000 0.769 134 G HN 0.617 nan 8.290 nan 0.000 0.547 135 A N 0.214 123.023 122.820 -0.019 0.000 1.930 135 A HA 0.152 4.473 4.320 0.001 0.000 0.217 135 A C 2.324 179.915 177.584 0.011 0.000 1.175 135 A CA 1.511 53.541 52.037 -0.011 0.000 0.627 135 A CB -0.365 18.622 19.000 -0.022 0.000 0.815 135 A HN 0.405 nan 8.150 nan 0.000 0.443 136 L N 0.048 121.303 121.223 0.052 0.000 2.017 136 L HA -0.226 4.114 4.340 0.001 0.000 0.208 136 L C 2.522 179.427 176.870 0.058 0.000 1.073 136 L CA 2.372 57.273 54.840 0.101 0.000 0.745 136 L CB -0.757 41.423 42.059 0.202 0.000 0.894 136 L HN 0.516 nan 8.230 nan 0.000 0.432 137 Q N -0.573 119.249 119.800 0.036 0.000 2.045 137 Q HA -0.219 4.121 4.340 0.001 0.000 0.206 137 Q C 2.128 178.073 176.000 -0.092 0.000 0.991 137 Q CA 1.704 57.523 55.803 0.028 0.000 0.851 137 Q CB -0.846 27.937 28.738 0.075 0.000 0.911 137 Q HN 0.714 nan 8.270 nan 0.000 0.418 138 G N 0.919 109.670 108.800 -0.081 0.000 2.469 138 G HA2 -0.246 3.714 3.960 0.001 0.000 0.219 138 G HA3 -0.246 3.714 3.960 0.001 0.000 0.219 138 G C 1.386 176.228 174.900 -0.097 0.000 1.150 138 G CA 0.836 45.846 45.100 -0.150 0.000 0.763 138 G HN 0.186 nan 8.290 nan 0.000 0.561 139 L N 0.422 121.585 121.223 -0.100 0.000 2.109 139 L HA 0.071 4.411 4.340 0.001 0.000 0.207 139 L C 3.381 180.014 176.870 -0.395 0.000 1.086 139 L CA 0.795 55.468 54.840 -0.279 0.000 0.760 139 L CB -0.341 41.604 42.059 -0.191 0.000 0.910 139 L HN 0.296 nan 8.230 nan 0.000 0.437 140 A N -0.534 122.212 122.820 -0.123 0.000 1.933 140 A HA -0.286 4.035 4.320 0.001 0.000 0.218 140 A C 2.169 179.726 177.584 -0.045 0.000 1.175 140 A CA 1.459 53.482 52.037 -0.023 0.000 0.628 140 A CB -0.854 18.179 19.000 0.055 0.000 0.814 140 A HN 0.463 nan 8.150 nan 0.000 0.444 141 Y N 0.930 121.105 120.300 -0.207 0.000 2.030 141 Y HA -0.290 4.261 4.550 0.001 0.000 0.274 141 Y C 2.004 177.860 175.900 -0.074 0.000 1.153 141 Y CA 2.278 60.266 58.100 -0.188 0.000 1.115 141 Y CB -0.517 37.676 38.460 -0.445 0.000 0.969 141 Y HN 0.236 nan 8.280 nan 0.000 0.488 142 L N -0.751 120.396 121.223 -0.127 0.000 2.042 142 L HA -0.304 4.037 4.340 0.001 0.000 0.210 142 L C 2.412 179.250 176.870 -0.053 0.000 1.076 142 L CA 2.071 56.852 54.840 -0.099 0.000 0.749 142 L CB -1.050 41.075 42.059 0.109 0.000 0.893 142 L HN 0.411 nan 8.230 nan 0.000 0.432 143 H N -0.557 118.502 119.070 -0.018 0.000 2.389 143 H HA -0.119 4.437 4.556 0.001 0.000 0.299 143 H C 2.578 177.841 175.328 -0.108 0.000 1.081 143 H CA 1.132 57.171 56.048 -0.015 0.000 1.345 143 H CB 0.009 29.786 29.762 0.025 0.000 1.393 143 H HN 0.423 nan 8.280 nan 0.000 0.520 144 S N 0.487 116.115 115.700 -0.120 0.000 2.469 144 S HA -0.174 4.296 4.470 0.001 0.000 0.238 144 S C 1.010 175.322 174.600 -0.480 0.000 0.998 144 S CA 1.166 59.194 58.200 -0.286 0.000 0.957 144 S CB -0.361 62.613 63.200 -0.376 0.000 0.764 144 S HN 0.566 nan 8.310 nan 0.000 0.514 145 H N 1.003 119.969 119.070 -0.173 0.000 2.507 145 H HA 0.417 4.973 4.556 0.000 0.000 0.294 145 H C 0.144 175.424 175.328 -0.080 0.000 1.064 145 H CA -0.294 55.653 56.048 -0.168 0.000 1.138 145 H CB -0.340 29.243 29.762 -0.298 0.000 1.515 145 H HN 0.341 nan 8.280 nan 0.000 0.547 146 N N 0.224 118.938 118.700 0.023 0.000 2.725 146 N HA -0.195 4.546 4.740 0.001 0.000 0.249 146 N C -0.860 174.718 175.510 0.113 0.000 1.103 146 N CA 0.614 53.701 53.050 0.061 0.000 0.707 146 N CB -0.768 37.740 38.487 0.035 0.000 1.043 146 N HN 0.423 nan 8.380 nan 0.000 0.553 147 M N 0.253 119.949 119.600 0.161 0.000 2.423 147 M HA 0.529 5.009 4.480 0.001 0.000 0.335 147 M C -0.079 176.424 176.300 0.339 0.000 1.177 147 M CA -0.512 54.941 55.300 0.255 0.000 1.038 147 M CB 1.412 34.179 32.600 0.278 0.000 1.641 147 M HN 0.008 nan 8.290 nan 0.000 0.455 148 I N 0.859 121.617 120.570 0.313 0.000 2.509 148 I HA 0.230 4.400 4.170 0.001 0.000 0.293 148 I C 0.757 177.038 176.117 0.273 0.000 1.020 148 I CA -0.769 60.732 61.300 0.334 0.000 1.088 148 I CB 1.629 39.794 38.000 0.275 0.000 1.267 148 I HN 0.760 nan 8.210 nan 0.000 0.430 149 H N 6.580 125.768 119.070 0.197 0.000 2.307 149 H HA 0.060 4.616 4.556 0.001 0.000 0.303 149 H C 0.858 176.168 175.328 -0.030 0.000 1.073 149 H CA 1.949 58.029 56.048 0.054 0.000 1.338 149 H CB 0.469 30.233 29.762 0.003 0.000 1.389 149 H HN 0.657 nan 8.280 nan 0.000 0.503 150 R N -0.537 120.128 120.500 0.276 0.000 3.840 150 R HA -0.172 4.168 4.340 0.001 0.000 0.464 150 R C -0.551 175.812 176.300 0.105 0.000 0.986 150 R CA 1.105 57.281 56.100 0.127 0.000 1.305 150 R CB -1.769 28.556 30.300 0.042 0.000 1.950 150 R HN 0.358 nan 8.270 nan 0.000 0.526 151 D N 0.300 120.870 120.400 0.284 0.000 3.216 151 D HA 0.167 4.808 4.640 0.001 0.000 0.348 151 D C -0.709 175.500 176.300 -0.151 0.000 1.407 151 D CA -0.161 53.870 54.000 0.051 0.000 0.744 151 D CB 0.770 41.578 40.800 0.013 0.000 1.264 151 D HN -0.005 nan 8.370 nan 0.000 0.543 152 V N 2.284 122.021 119.914 -0.295 0.000 2.572 152 V HA 0.369 4.489 4.120 0.001 0.000 0.291 152 V C 0.478 176.365 176.094 -0.346 0.000 1.039 152 V CA 0.463 62.508 62.300 -0.425 0.000 1.055 152 V CB 0.761 32.426 31.823 -0.263 0.000 0.969 152 V HN 0.379 nan 8.190 nan 0.000 0.482 153 K N 3.286 123.445 120.400 -0.401 0.000 2.658 153 K HA 0.694 5.015 4.320 0.001 0.000 0.293 153 K C 0.412 176.864 176.600 -0.246 0.000 1.026 153 K CA -0.283 55.698 56.287 -0.511 0.000 0.871 153 K CB 1.206 32.883 32.500 -1.372 0.000 1.524 153 K HN 0.334 nan 8.250 nan 0.000 0.400 154 A N 0.711 123.481 122.820 -0.082 0.000 1.978 154 A HA -0.040 4.280 4.320 0.001 0.000 0.220 154 A C 1.999 179.528 177.584 -0.093 0.000 1.170 154 A CA 2.122 54.137 52.037 -0.037 0.000 0.636 154 A CB -1.443 17.583 19.000 0.043 0.000 0.810 154 A HN 0.862 nan 8.150 nan 0.000 0.448 155 G N -0.488 108.223 108.800 -0.148 0.000 2.462 155 G HA2 -0.216 3.744 3.960 0.001 0.000 0.220 155 G HA3 -0.216 3.744 3.960 0.001 0.000 0.220 155 G C 0.995 175.810 174.900 -0.142 0.000 1.121 155 G CA 1.012 46.026 45.100 -0.144 0.000 0.758 155 G HN 0.522 nan 8.290 nan 0.000 0.559 156 N N -0.052 118.541 118.700 -0.178 0.000 2.273 156 N HA 0.271 5.011 4.740 0.001 0.000 0.231 156 N C -0.494 174.931 175.510 -0.141 0.000 1.134 156 N CA -0.063 52.893 53.050 -0.157 0.000 0.856 156 N CB 0.648 39.023 38.487 -0.186 0.000 1.068 156 N HN 0.229 nan 8.380 nan 0.000 0.510 157 I N 1.477 121.978 120.570 -0.115 0.000 2.420 157 I HA 0.288 4.458 4.170 0.001 0.000 0.282 157 I C -0.544 175.533 176.117 -0.066 0.000 1.019 157 I CA -0.478 60.769 61.300 -0.087 0.000 1.130 157 I CB 1.340 39.291 38.000 -0.082 0.000 1.262 157 I HN -0.275 nan 8.210 nan 0.000 0.454 158 L N 6.758 127.949 121.223 -0.053 0.000 2.334 158 L HA 0.584 4.924 4.340 0.001 0.000 0.275 158 L C -0.591 176.244 176.870 -0.058 0.000 1.036 158 L CA -0.725 54.078 54.840 -0.063 0.000 0.807 158 L CB 1.619 43.642 42.059 -0.060 0.000 1.231 158 L HN 0.397 nan 8.230 nan 0.000 0.438 159 L N 1.937 123.116 121.223 -0.073 0.000 2.322 159 L HA 0.582 4.922 4.340 0.001 0.000 0.281 159 L C -0.173 176.648 176.870 -0.082 0.000 1.014 159 L CA -0.311 54.491 54.840 -0.063 0.000 0.815 159 L CB 1.824 43.852 42.059 -0.051 0.000 1.247 159 L HN 0.650 nan 8.230 nan 0.000 0.421 160 S N 0.624 116.288 115.700 -0.060 0.000 2.526 160 S HA 0.519 4.989 4.470 0.001 0.000 0.293 160 S C -0.715 173.870 174.600 -0.025 0.000 1.092 160 S CA -1.013 57.153 58.200 -0.057 0.000 0.980 160 S CB 1.655 64.829 63.200 -0.044 0.000 1.048 160 S HN 0.638 nan 8.310 nan 0.000 0.483 161 E N 2.649 122.845 120.200 -0.007 0.000 2.366 161 E HA 0.256 4.606 4.350 0.001 0.000 0.266 161 E C -1.525 175.082 176.600 0.011 0.000 1.051 161 E CA -1.766 54.638 56.400 0.007 0.000 0.884 161 E CB -0.047 29.667 29.700 0.023 0.000 1.006 161 E HN 0.478 nan 8.360 nan 0.000 0.417 162 P HA -0.100 nan 4.420 nan 0.000 0.214 162 P C 0.419 177.717 177.300 -0.004 0.000 1.163 162 P CA 1.357 64.458 63.100 0.001 0.000 0.883 162 P CB 0.056 31.753 31.700 -0.006 0.000 0.788 163 G N -0.451 108.341 108.800 -0.013 0.000 3.876 163 G HA2 0.396 4.357 3.960 0.001 0.000 0.249 163 G HA3 0.396 4.357 3.960 0.001 0.000 0.249 163 G C -1.722 173.160 174.900 -0.029 0.000 3.894 163 G CA -0.302 44.787 45.100 -0.019 0.000 0.527 163 G HN 0.205 nan 8.290 nan 0.000 0.244 164 L N 1.579 122.783 121.223 -0.031 0.000 2.362 164 L HA 0.876 5.217 4.340 0.001 0.000 0.271 164 L C -0.319 176.530 176.870 -0.036 0.000 1.002 164 L CA -1.422 53.395 54.840 -0.038 0.000 0.818 164 L CB 2.138 44.175 42.059 -0.037 0.000 1.298 164 L HN 0.364 nan 8.230 nan 0.000 0.420 165 V N 5.082 124.973 119.914 -0.038 0.000 2.427 165 V HA 0.686 4.806 4.120 0.001 0.000 0.286 165 V C -0.930 175.158 176.094 -0.010 0.000 1.034 165 V CA -0.325 61.956 62.300 -0.031 0.000 0.893 165 V CB 1.171 32.969 31.823 -0.042 0.000 0.982 165 V HN 0.871 nan 8.190 nan 0.000 0.452 166 K N 6.641 127.041 120.400 0.000 0.000 2.464 166 K HA 0.568 4.889 4.320 0.001 0.000 0.253 166 K C -1.331 175.297 176.600 0.047 0.000 0.933 166 K CA -0.899 55.413 56.287 0.042 0.000 0.801 166 K CB 2.511 35.046 32.500 0.059 0.000 1.271 166 K HN 0.616 nan 8.250 nan 0.000 0.430 167 L N 1.793 123.076 121.223 0.099 0.000 2.426 167 L HA 0.365 4.705 4.340 0.001 0.000 0.271 167 L C 0.683 177.618 176.870 0.109 0.000 1.169 167 L CA 0.093 54.966 54.840 0.056 0.000 0.836 167 L CB 0.837 42.973 42.059 0.129 0.000 1.112 167 L HN 0.944 nan 8.230 nan 0.000 0.465 168 G N 0.310 109.082 108.800 -0.047 0.000 3.015 168 G HA2 0.371 4.332 3.960 0.001 0.000 0.281 168 G HA3 0.371 4.332 3.960 0.001 0.000 0.281 168 G C -1.060 173.670 174.900 -0.283 0.000 1.386 168 G CA -0.372 44.706 45.100 -0.037 0.000 0.959 168 G HN 0.581 nan 8.290 nan 0.000 0.522 169 D N -1.456 118.834 120.400 -0.183 0.000 3.763 169 D HA -0.166 4.474 4.640 0.001 0.000 0.232 169 D C -0.119 175.837 176.300 -0.575 0.000 1.108 169 D CA 0.345 54.191 54.000 -0.258 0.000 1.117 169 D CB -0.855 39.841 40.800 -0.174 0.000 0.846 169 D HN 0.246 nan 8.370 nan 0.000 0.405 170 F N 0.400 120.186 119.950 -0.274 0.000 2.660 170 F HA 0.293 4.820 4.527 0.000 0.000 0.302 170 F C 2.399 177.914 175.800 -0.474 0.000 1.103 170 F CA 0.207 57.924 58.000 -0.473 0.000 1.340 170 F CB 0.374 39.180 39.000 -0.323 0.000 1.048 170 F HN 0.391 nan 8.300 nan 0.000 0.551 171 G N -0.251 108.415 108.800 -0.223 0.000 2.562 171 G HA2 -0.273 3.688 3.960 0.001 0.000 0.223 171 G HA3 -0.273 3.688 3.960 0.001 0.000 0.223 171 G C 1.472 176.263 174.900 -0.183 0.000 1.102 171 G CA 1.421 46.417 45.100 -0.173 0.000 0.742 171 G HN 0.368 nan 8.290 nan 0.000 0.587 172 S N -0.047 115.504 115.700 -0.249 0.000 2.602 172 S HA 0.639 5.109 4.470 0.001 0.000 0.240 172 S C 0.856 175.314 174.600 -0.238 0.000 0.992 172 S CA -0.043 58.041 58.200 -0.193 0.000 0.971 172 S CB 0.738 63.851 63.200 -0.144 0.000 0.855 172 S HN 0.666 nan 8.310 nan 0.000 0.481 173 A N 2.059 124.636 122.820 -0.404 0.000 2.313 173 A HA 0.697 5.017 4.320 0.001 0.000 0.261 173 A C 0.464 177.870 177.584 -0.297 0.000 1.090 173 A CA -0.329 51.431 52.037 -0.461 0.000 0.807 173 A CB 0.452 18.904 19.000 -0.912 0.000 1.055 173 A HN 0.345 nan 8.150 nan 0.000 0.492 174 S N -0.200 115.446 115.700 -0.089 0.000 2.536 174 S HA 0.510 4.981 4.470 0.001 0.000 0.298 174 S C 0.195 174.894 174.600 0.165 0.000 1.083 174 S CA -0.693 57.515 58.200 0.014 0.000 0.995 174 S CB 0.706 63.938 63.200 0.052 0.000 1.058 174 S HN 0.466 nan 8.310 nan 0.000 0.488 175 I N 2.111 122.780 120.570 0.166 0.000 2.876 175 I HA 0.393 4.564 4.170 0.001 0.000 0.264 175 I C 0.572 176.759 176.117 0.115 0.000 1.204 175 I CA 0.527 61.953 61.300 0.209 0.000 1.485 175 I CB -0.686 37.406 38.000 0.153 0.000 1.103 175 I HN 0.587 nan 8.210 nan 0.000 0.446 176 M N 0.893 120.536 119.600 0.072 0.000 2.204 176 M HA 0.726 5.206 4.480 0.001 0.000 0.293 176 M C -0.673 175.634 176.300 0.012 0.000 0.994 176 M CA -1.171 54.151 55.300 0.036 0.000 0.925 176 M CB 1.382 33.987 32.600 0.009 0.000 1.577 176 M HN 0.068 nan 8.290 nan 0.000 0.439 177 A N 6.069 128.899 122.820 0.017 0.000 2.322 177 A HA 0.862 5.182 4.320 0.001 0.000 0.269 177 A C -2.630 174.928 177.584 -0.043 0.000 1.094 177 A CA -1.183 50.844 52.037 -0.018 0.000 0.807 177 A CB -0.363 18.641 19.000 0.007 0.000 1.047 177 A HN 0.635 nan 8.150 nan 0.000 0.487 178 P HA 0.521 nan 4.420 nan 0.000 0.277 178 P C -0.505 176.658 177.300 -0.229 0.000 1.240 178 P CA -0.035 62.976 63.100 -0.148 0.000 0.798 178 P CB 1.335 32.959 31.700 -0.127 0.000 0.979 179 A N 1.901 124.440 122.820 -0.469 0.000 2.437 179 A HA 0.778 5.098 4.320 0.001 0.000 0.292 179 A C -0.609 176.415 177.584 -0.933 0.000 1.173 179 A CA -0.484 51.225 52.037 -0.547 0.000 0.785 179 A CB 1.033 19.782 19.000 -0.417 0.000 1.351 179 A HN 0.740 nan 8.150 nan 0.000 0.431 183 V N 2.103 121.760 119.914 -0.429 0.000 3.159 183 V HA 1.124 5.245 4.120 0.001 0.000 0.308 183 V C -0.151 175.719 176.094 -0.373 0.000 1.190 183 V CA -0.306 61.767 62.300 -0.379 0.000 1.037 183 V CB 1.147 32.886 31.823 -0.139 0.000 1.060 183 V HN 1.789 nan 8.190 nan 0.000 0.437 184 G N 0.817 109.452 108.800 -0.274 0.000 2.325 184 G HA2 0.385 4.345 3.960 0.001 0.000 0.285 184 G HA3 0.385 4.345 3.960 0.001 0.000 0.285 184 G C -0.690 174.118 174.900 -0.154 0.000 1.303 184 G CA -0.156 44.841 45.100 -0.171 0.000 0.970 184 G HN 1.288 nan 8.290 nan 0.000 0.490 185 T N 2.601 117.120 114.554 -0.059 0.000 2.779 185 T HA 0.578 4.928 4.350 0.001 0.000 0.280 185 T C -1.419 173.351 174.700 0.116 0.000 0.987 185 T CA -0.790 61.310 62.100 -0.000 0.000 0.966 185 T CB 2.231 71.079 68.868 -0.034 0.000 0.933 185 T HN 0.256 nan 8.240 nan 0.000 0.442 186 P HA -0.186 nan 4.420 nan 0.000 0.216 186 P C 0.985 178.330 177.300 0.075 0.000 1.167 186 P CA 1.625 64.699 63.100 -0.043 0.000 0.914 186 P CB -0.082 31.507 31.700 -0.184 0.000 0.793 187 Y N -3.139 117.291 120.300 0.216 0.000 2.403 187 Y HA -0.141 4.410 4.550 0.001 0.000 0.291 187 Y C 2.200 178.076 175.900 -0.040 0.000 1.143 187 Y CA 0.123 58.197 58.100 -0.042 0.000 1.257 187 Y CB -0.636 37.576 38.460 -0.414 0.000 0.984 187 Y HN 0.141 nan 8.280 nan 0.000 0.550 188 W N -0.900 120.529 121.300 0.215 0.000 3.127 188 W HA 0.244 4.904 4.660 0.000 0.000 0.344 188 W C 0.122 176.794 176.519 0.256 0.000 1.151 188 W CA -0.323 57.159 57.345 0.228 0.000 1.765 188 W CB 0.124 29.664 29.460 0.133 0.000 1.085 188 W HN -0.006 nan 8.180 nan 0.000 0.596 189 M N 0.812 120.607 119.600 0.325 0.000 2.252 189 M HA 0.223 4.704 4.480 0.001 0.000 0.333 189 M C 0.637 176.847 176.300 -0.150 0.000 1.111 189 M CA 0.320 55.663 55.300 0.070 0.000 1.140 189 M CB 0.593 33.164 32.600 -0.048 0.000 1.538 189 M HN -0.232 nan 8.290 nan 0.000 0.448 190 A N 3.912 126.469 122.820 -0.439 0.000 2.293 190 A HA 0.505 4.826 4.320 0.001 0.000 0.302 190 A C -1.837 175.256 177.584 -0.818 0.000 1.119 190 A CA -1.626 49.711 52.037 -1.167 0.000 0.823 190 A CB -0.006 18.556 19.000 -0.729 0.000 1.097 190 A HN 0.586 nan 8.150 nan 0.000 0.491 191 P HA -0.265 nan 4.420 nan 0.000 0.215 191 P C 1.292 178.404 177.300 -0.314 0.000 1.163 191 P CA 1.973 64.757 63.100 -0.526 0.000 0.894 191 P CB -0.003 31.393 31.700 -0.507 0.000 0.791 192 E N 0.003 120.023 120.200 -0.300 0.000 2.204 192 E HA -0.111 4.239 4.350 0.001 0.000 0.195 192 E C 1.793 178.317 176.600 -0.127 0.000 0.990 192 E CA 1.332 57.649 56.400 -0.139 0.000 0.821 192 E CB -1.367 28.303 29.700 -0.051 0.000 0.750 192 E HN 0.114 nan 8.360 nan 0.000 0.477 193 V N 1.388 121.110 119.914 -0.318 0.000 2.548 193 V HA -0.181 3.940 4.120 0.001 0.000 0.249 193 V C 2.462 178.559 176.094 0.005 0.000 1.055 193 V CA 1.317 63.410 62.300 -0.345 0.000 1.065 193 V CB -0.498 31.002 31.823 -0.538 0.000 0.681 193 V HN 0.170 nan 8.190 nan 0.000 0.462 194 I N -0.684 119.876 120.570 -0.017 0.000 2.233 194 I HA -0.147 4.023 4.170 0.001 0.000 0.243 194 I C 2.213 178.352 176.117 0.036 0.000 1.093 194 I CA 0.945 62.309 61.300 0.106 0.000 1.380 194 I CB -0.368 37.661 38.000 0.049 0.000 1.067 194 I HN 0.210 nan 8.210 nan 0.000 0.413 195 L N 0.945 122.158 121.223 -0.015 0.000 2.127 195 L HA -0.167 4.173 4.340 0.001 0.000 0.211 195 L C 2.514 179.397 176.870 0.022 0.000 1.089 195 L CA 1.785 56.615 54.840 -0.017 0.000 0.757 195 L CB -1.419 40.622 42.059 -0.029 0.000 0.899 195 L HN 0.233 nan 8.230 nan 0.000 0.434 196 A N -1.733 121.138 122.820 0.084 0.000 2.239 196 A HA -0.108 4.212 4.320 0.001 0.000 0.209 196 A C 2.202 179.846 177.584 0.100 0.000 1.171 196 A CA 0.673 52.788 52.037 0.130 0.000 0.768 196 A CB -0.451 18.713 19.000 0.273 0.000 0.790 196 A HN 0.356 nan 8.150 nan 0.000 0.478 197 M N -0.257 119.364 119.600 0.034 0.000 2.200 197 M HA -0.121 4.359 4.480 0.001 0.000 0.261 197 M C 1.316 177.583 176.300 -0.055 0.000 1.074 197 M CA 1.434 56.681 55.300 -0.088 0.000 1.098 197 M CB -0.867 31.589 32.600 -0.240 0.000 1.268 197 M HN 0.464 nan 8.290 nan 0.000 0.432 198 D N 0.851 121.218 120.400 -0.055 0.000 2.309 198 D HA -0.121 4.519 4.640 0.001 0.000 0.232 198 D C -0.450 175.848 176.300 -0.003 0.000 1.319 198 D CA 0.650 54.633 54.000 -0.028 0.000 0.884 198 D CB 0.440 41.224 40.800 -0.027 0.000 1.237 198 D HN 0.042 nan 8.370 nan 0.000 0.507 199 E N -0.400 119.799 120.200 -0.002 0.000 1.893 199 E HA 0.546 4.897 4.350 0.001 0.000 0.269 199 E C 0.160 176.765 176.600 0.009 0.000 1.129 199 E CA -0.159 56.243 56.400 0.004 0.000 0.904 199 E CB 0.676 30.374 29.700 -0.002 0.000 1.077 199 E HN 0.449 nan 8.360 nan 0.000 0.407 200 G N 1.414 110.228 108.800 0.023 0.000 2.721 200 G HA2 0.623 4.584 3.960 0.001 0.000 0.296 200 G HA3 0.623 4.584 3.960 0.001 0.000 0.296 200 G C -1.107 173.810 174.900 0.029 0.000 1.383 200 G CA -0.554 44.565 45.100 0.031 0.000 0.788 200 G HN 0.304 nan 8.290 nan 0.000 0.500 201 Q N -1.456 118.363 119.800 0.032 0.000 2.462 201 Q HA 0.624 4.964 4.340 0.001 0.000 0.285 201 Q C -1.943 174.064 176.000 0.012 0.000 1.035 201 Q CA -0.885 54.871 55.803 -0.078 0.000 0.799 201 Q CB 3.077 31.759 28.738 -0.094 0.000 1.452 201 Q HN 0.744 nan 8.270 nan 0.000 0.404 202 Y N -1.870 118.423 120.300 -0.013 0.000 2.552 202 Y HA 0.551 5.102 4.550 0.001 0.000 0.337 202 Y C -0.750 175.135 175.900 -0.025 0.000 1.094 202 Y CA -1.405 56.681 58.100 -0.023 0.000 1.028 202 Y CB 0.787 39.230 38.460 -0.028 0.000 1.321 202 Y HN 0.439 nan 8.280 nan 0.000 0.456 203 D N 0.999 121.469 120.400 0.117 0.000 2.278 203 D HA 0.207 4.847 4.640 0.001 0.000 0.240 203 D C 1.390 177.741 176.300 0.085 0.000 1.347 203 D CA 1.034 55.062 54.000 0.046 0.000 0.945 203 D CB 0.507 41.306 40.800 -0.003 0.000 1.175 203 D HN 0.972 nan 8.370 nan 0.000 0.519 204 G N -0.511 108.227 108.800 -0.102 0.000 2.848 204 G HA2 -0.164 3.797 3.960 0.001 0.000 0.208 204 G HA3 -0.164 3.797 3.960 0.001 0.000 0.208 204 G C 1.093 175.763 174.900 -0.382 0.000 1.152 204 G CA 0.233 45.124 45.100 -0.349 0.000 0.789 204 G HN 0.271 nan 8.290 nan 0.000 0.531 205 K N 0.223 120.538 120.400 -0.142 0.000 2.211 205 K HA -0.035 4.286 4.320 0.001 0.000 0.203 205 K C 2.664 179.304 176.600 0.067 0.000 1.050 205 K CA 0.994 57.262 56.287 -0.032 0.000 0.945 205 K CB -0.099 32.406 32.500 0.008 0.000 0.732 205 K HN 0.325 nan 8.250 nan 0.000 0.451 206 V N -0.176 119.772 119.914 0.056 0.000 2.636 206 V HA -0.278 3.843 4.120 0.001 0.000 0.258 206 V C 1.138 177.323 176.094 0.151 0.000 1.092 206 V CA 2.098 64.430 62.300 0.053 0.000 1.110 206 V CB -0.313 31.432 31.823 -0.130 0.000 0.685 206 V HN 0.163 nan 8.190 nan 0.000 0.481 207 D N -0.168 120.338 120.400 0.178 0.000 2.277 207 D HA 0.076 4.716 4.640 0.001 0.000 0.209 207 D C 2.230 178.665 176.300 0.225 0.000 0.970 207 D CA 1.202 55.340 54.000 0.229 0.000 0.874 207 D CB 0.376 41.404 40.800 0.381 0.000 0.982 207 D HN 0.459 nan 8.370 nan 0.000 0.504 208 V N 1.295 121.339 119.914 0.217 0.000 2.261 208 V HA -0.205 3.915 4.120 0.001 0.000 0.246 208 V C 2.208 178.400 176.094 0.162 0.000 1.047 208 V CA 1.449 63.850 62.300 0.168 0.000 1.015 208 V CB -0.418 31.472 31.823 0.113 0.000 0.642 208 V HN 0.389 nan 8.190 nan 0.000 0.446 209 W N 1.342 122.659 121.300 0.029 0.000 2.304 209 W HA -0.278 4.383 4.660 0.001 0.000 0.328 209 W C 2.628 179.190 176.519 0.072 0.000 1.242 209 W CA 2.596 59.958 57.345 0.028 0.000 1.243 209 W CB -0.949 28.516 29.460 0.010 0.000 1.170 209 W HN 0.355 nan 8.180 nan 0.000 0.460 210 S N 1.552 117.502 115.700 0.417 0.000 2.400 210 S HA -0.290 4.180 4.470 0.001 0.000 0.234 210 S C 1.714 176.430 174.600 0.194 0.000 1.049 210 S CA 1.848 60.247 58.200 0.331 0.000 1.039 210 S CB -1.045 62.325 63.200 0.285 0.000 0.856 210 S HN 0.328 nan 8.310 nan 0.000 0.465 211 L N 2.061 123.365 121.223 0.136 0.000 2.131 211 L HA 0.008 4.348 4.340 0.001 0.000 0.210 211 L C 2.224 179.161 176.870 0.113 0.000 1.092 211 L CA 1.819 56.735 54.840 0.126 0.000 0.759 211 L CB -1.284 40.869 42.059 0.158 0.000 0.903 211 L HN 0.296 nan 8.230 nan 0.000 0.435 212 G N -0.157 108.645 108.800 0.003 0.000 2.433 212 G HA2 -0.221 3.739 3.960 0.001 0.000 0.216 212 G HA3 -0.221 3.739 3.960 0.001 0.000 0.216 212 G C 1.483 176.307 174.900 -0.126 0.000 1.186 212 G CA 0.884 45.919 45.100 -0.108 0.000 0.779 212 G HN 0.342 nan 8.290 nan 0.000 0.543 213 I N 1.699 122.166 120.570 -0.171 0.000 2.361 213 I HA -0.111 4.059 4.170 0.001 0.000 0.251 213 I C 2.749 178.896 176.117 0.050 0.000 1.133 213 I CA 1.363 62.591 61.300 -0.120 0.000 1.413 213 I CB -1.563 36.374 38.000 -0.103 0.000 1.073 213 I HN 0.107 nan 8.210 nan 0.000 0.424 214 T N -0.027 114.636 114.554 0.182 0.000 2.951 214 T HA -0.111 4.239 4.350 0.001 0.000 0.268 214 T C 2.129 176.901 174.700 0.120 0.000 1.073 214 T CA 0.957 63.195 62.100 0.230 0.000 1.134 214 T CB -0.288 68.694 68.868 0.190 0.000 0.884 214 T HN 0.345 nan 8.240 nan 0.000 0.479 215 C N 0.827 120.183 119.300 0.094 0.000 2.446 215 C HA 0.065 4.526 4.460 0.001 0.000 0.277 215 C C 2.614 177.639 174.990 0.058 0.000 1.275 215 C CA 0.153 59.238 59.018 0.111 0.000 1.727 215 C CB -1.117 26.752 27.740 0.216 0.000 2.010 215 C HN 0.540 nan 8.230 nan 0.000 0.486 216 I N 0.712 121.265 120.570 -0.028 0.000 2.179 216 I HA -0.223 3.948 4.170 0.001 0.000 0.242 216 I C 2.670 178.768 176.117 -0.032 0.000 1.088 216 I CA 1.852 63.099 61.300 -0.089 0.000 1.357 216 I CB -0.613 37.310 38.000 -0.128 0.000 1.051 216 I HN 0.444 nan 8.210 nan 0.000 0.409 217 E N 1.333 121.532 120.200 -0.001 0.000 2.130 217 E HA -0.246 4.104 4.350 0.001 0.000 0.196 217 E C 2.281 178.913 176.600 0.054 0.000 0.998 217 E CA 1.362 57.785 56.400 0.037 0.000 0.806 217 E CB -0.075 29.723 29.700 0.164 0.000 0.738 217 E HN 0.489 nan 8.360 nan 0.000 0.459 218 L N 0.033 121.290 121.223 0.056 0.000 2.156 218 L HA -0.058 4.283 4.340 0.001 0.000 0.208 218 L C 2.612 179.514 176.870 0.054 0.000 1.095 218 L CA 0.827 55.693 54.840 0.044 0.000 0.770 218 L CB -0.318 41.747 42.059 0.010 0.000 0.914 218 L HN 0.204 nan 8.230 nan 0.000 0.439 219 A N -0.114 122.721 122.820 0.025 0.000 1.930 219 A HA -0.102 4.219 4.320 0.001 0.000 0.215 219 A C 1.816 179.551 177.584 0.253 0.000 1.176 219 A CA 1.177 53.244 52.037 0.050 0.000 0.632 219 A CB -0.075 18.773 19.000 -0.255 0.000 0.819 219 A HN 0.457 nan 8.150 nan 0.000 0.445 220 E N -1.876 118.396 120.200 0.121 0.000 2.630 220 E HA 0.220 4.570 4.350 0.001 0.000 0.218 220 E C 0.127 176.725 176.600 -0.003 0.000 0.977 220 E CA -0.214 56.242 56.400 0.093 0.000 1.038 220 E CB 0.465 30.201 29.700 0.059 0.000 1.051 220 E HN 0.490 nan 8.360 nan 0.000 0.487 221 R N -0.660 119.841 120.500 0.002 0.000 3.862 221 R HA -0.183 4.157 4.340 0.001 0.000 0.470 221 R C -0.014 176.215 176.300 -0.118 0.000 0.879 221 R CA 1.212 57.288 56.100 -0.041 0.000 1.508 221 R CB -1.274 28.992 30.300 -0.057 0.000 2.170 221 R HN -0.085 nan 8.270 nan 0.000 0.496 222 K N -0.008 120.277 120.400 -0.191 0.000 2.546 222 K HA 0.412 4.733 4.320 0.001 0.000 0.264 222 K C -2.758 173.705 176.600 -0.228 0.000 0.937 222 K CA -2.066 54.024 56.287 -0.328 0.000 0.833 222 K CB 2.191 34.151 32.500 -0.900 0.000 1.378 222 K HN -0.240 nan 8.250 nan 0.000 0.432 223 P HA 0.360 nan 4.420 nan 0.000 0.278 223 P C -2.637 174.560 177.300 -0.172 0.000 1.266 223 P CA -1.798 61.104 63.100 -0.329 0.000 0.807 223 P CB 0.288 31.503 31.700 -0.809 0.000 1.094 224 P HA 0.186 nan 4.420 nan 0.000 0.271 224 P C 0.476 177.669 177.300 -0.178 0.000 1.218 224 P CA 0.288 63.342 63.100 -0.077 0.000 0.780 224 P CB 0.120 31.768 31.700 -0.086 0.000 0.901 225 L N -0.149 120.924 121.223 -0.250 0.000 4.110 225 L HA -0.300 4.041 4.340 0.001 0.000 0.404 225 L C 1.577 177.981 176.870 -0.776 0.000 0.763 225 L CA 0.684 55.284 54.840 -0.400 0.000 2.413 225 L CB -2.414 39.529 42.059 -0.195 0.000 1.244 225 L HN 0.381 nan 8.230 nan 0.000 0.614 226 F N 2.544 121.982 119.950 -0.853 0.000 2.304 226 F HA -0.181 4.346 4.527 0.001 0.000 0.301 226 F C 1.572 177.078 175.800 -0.491 0.000 1.052 226 F CA 1.998 59.441 58.000 -0.928 0.000 1.389 226 F CB -0.807 37.905 39.000 -0.481 0.000 1.081 226 F HN 0.526 nan 8.300 nan 0.000 0.538 227 N N -0.393 117.552 118.700 -1.258 0.000 2.238 227 N HA 0.236 4.976 4.740 0.001 0.000 0.222 227 N C -0.267 174.993 175.510 -0.417 0.000 1.133 227 N CA -0.269 52.218 53.050 -0.940 0.000 0.854 227 N CB 0.230 38.018 38.487 -1.166 0.000 1.041 227 N HN 0.339 nan 8.380 nan 0.000 0.510 228 M N 1.229 120.658 119.600 -0.286 0.000 2.591 228 M HA 0.237 4.717 4.480 0.001 0.000 0.306 228 M C -0.842 175.511 176.300 0.088 0.000 1.190 228 M CA -1.043 54.204 55.300 -0.088 0.000 0.889 228 M CB 2.010 34.565 32.600 -0.074 0.000 1.728 228 M HN 0.101 nan 8.290 nan 0.000 0.458 229 N N 0.986 119.745 118.700 0.099 0.000 2.371 229 N HA 0.258 4.998 4.740 0.001 0.000 0.243 229 N C 0.605 176.230 175.510 0.190 0.000 1.287 229 N CA 0.098 53.234 53.050 0.143 0.000 0.911 229 N CB 0.396 38.934 38.487 0.085 0.000 1.142 229 N HN 0.731 nan 8.380 nan 0.000 0.451 230 A N 0.630 123.529 122.820 0.132 0.000 1.902 230 A HA -0.160 4.161 4.320 0.001 0.000 0.217 230 A C 2.062 179.707 177.584 0.102 0.000 1.181 230 A CA 1.238 53.305 52.037 0.051 0.000 0.623 230 A CB -0.660 18.308 19.000 -0.053 0.000 0.818 230 A HN 0.766 nan 8.150 nan 0.000 0.443 231 M N -0.527 119.134 119.600 0.102 0.000 2.229 231 M HA -0.064 4.416 4.480 0.001 0.000 0.264 231 M C 2.297 178.688 176.300 0.152 0.000 1.063 231 M CA 1.682 57.050 55.300 0.113 0.000 1.114 231 M CB -0.640 32.008 32.600 0.079 0.000 1.387 231 M HN 0.473 nan 8.290 nan 0.000 0.420 232 S N 0.042 115.832 115.700 0.151 0.000 2.387 232 S HA 0.004 4.474 4.470 0.001 0.000 0.226 232 S C 1.897 176.664 174.600 0.279 0.000 1.026 232 S CA 1.126 59.444 58.200 0.197 0.000 0.972 232 S CB -0.061 63.221 63.200 0.137 0.000 0.814 232 S HN 0.558 nan 8.310 nan 0.000 0.477 233 A N 1.266 124.232 122.820 0.243 0.000 1.969 233 A HA 0.066 4.386 4.320 0.001 0.000 0.218 233 A C 2.080 179.820 177.584 0.260 0.000 1.169 233 A CA 1.120 53.320 52.037 0.272 0.000 0.635 233 A CB -0.630 18.603 19.000 0.387 0.000 0.810 233 A HN 0.547 nan 8.150 nan 0.000 0.445 234 L N -2.091 119.260 121.223 0.213 0.000 1.961 234 L HA -0.206 4.134 4.340 0.001 0.000 0.210 234 L C 2.563 179.519 176.870 0.143 0.000 1.072 234 L CA 2.079 57.022 54.840 0.171 0.000 0.749 234 L CB -0.966 41.197 42.059 0.174 0.000 0.889 234 L HN 0.596 nan 8.230 nan 0.000 0.432 235 Y N -0.189 120.160 120.300 0.081 0.000 2.096 235 Y HA -0.412 4.139 4.550 0.001 0.000 0.278 235 Y C 2.823 178.739 175.900 0.026 0.000 1.192 235 Y CA 2.089 60.208 58.100 0.032 0.000 1.143 235 Y CB -0.404 38.063 38.460 0.012 0.000 0.963 235 Y HN 0.194 nan 8.280 nan 0.000 0.505 236 H N -0.000 119.147 119.070 0.128 0.000 2.270 236 H HA -0.192 4.364 4.556 0.001 0.000 0.299 236 H C 2.448 177.750 175.328 -0.044 0.000 1.077 236 H CA 2.426 58.499 56.048 0.041 0.000 1.294 236 H CB -0.448 29.392 29.762 0.131 0.000 1.371 236 H HN 0.442 nan 8.280 nan 0.000 0.491 237 I N 0.717 121.390 120.570 0.170 0.000 2.145 237 I HA -0.365 3.805 4.170 0.001 0.000 0.244 237 I C 2.685 178.783 176.117 -0.032 0.000 1.075 237 I CA 1.349 62.722 61.300 0.121 0.000 1.332 237 I CB -0.310 37.749 38.000 0.099 0.000 1.033 237 I HN 0.254 nan 8.210 nan 0.000 0.410 238 A N 0.351 123.097 122.820 -0.124 0.000 1.881 238 A HA -0.212 4.109 4.320 0.001 0.000 0.208 238 A C 1.915 179.350 177.584 -0.248 0.000 1.264 238 A CA 1.346 53.264 52.037 -0.199 0.000 0.629 238 A CB -0.925 17.949 19.000 -0.211 0.000 0.906 238 A HN 0.477 nan 8.150 nan 0.000 0.476 239 Q N 0.858 120.402 119.800 -0.427 0.000 2.632 239 Q HA -0.088 4.252 4.340 0.001 0.000 0.220 239 Q C 0.005 175.796 176.000 -0.348 0.000 0.980 239 Q CA 0.898 56.411 55.803 -0.484 0.000 0.934 239 Q CB -0.756 27.450 28.738 -0.888 0.000 0.979 239 Q HN 0.702 nan 8.270 nan 0.000 0.557 240 N N -0.305 118.259 118.700 -0.227 0.000 3.283 240 N HA 0.197 4.937 4.740 0.001 0.000 0.338 240 N C -0.880 174.631 175.510 0.002 0.000 1.517 240 N CA -0.742 52.239 53.050 -0.115 0.000 0.733 240 N CB 1.650 40.065 38.487 -0.121 0.000 1.797 240 N HN -0.039 nan 8.380 nan 0.000 0.637 241 E N 0.099 120.331 120.200 0.053 0.000 2.292 241 E HA 0.314 4.664 4.350 0.001 0.000 0.258 241 E C -1.040 175.629 176.600 0.114 0.000 1.115 241 E CA -0.414 56.026 56.400 0.068 0.000 0.929 241 E CB 1.117 30.847 29.700 0.050 0.000 1.161 241 E HN 0.523 nan 8.360 nan 0.000 0.453 242 S N 1.505 117.273 115.700 0.112 0.000 2.509 242 S HA 0.599 5.070 4.470 0.001 0.000 0.297 242 S C -2.284 172.336 174.600 0.034 0.000 1.118 242 S CA -1.183 57.107 58.200 0.150 0.000 1.074 242 S CB 1.513 64.851 63.200 0.230 0.000 1.038 242 S HN 0.364 nan 8.310 nan 0.000 0.498 243 P HA 0.819 nan 4.420 nan 0.000 0.302 243 P C -0.817 176.415 177.300 -0.113 0.000 1.307 243 P CA -0.615 62.452 63.100 -0.054 0.000 0.754 243 P CB 0.597 32.260 31.700 -0.062 0.000 1.298 244 A N -1.381 121.373 122.820 -0.110 0.000 2.540 244 A HA 0.526 4.846 4.320 0.001 0.000 0.291 244 A C -1.129 176.379 177.584 -0.128 0.000 1.083 244 A CA -0.752 51.202 52.037 -0.138 0.000 0.650 244 A CB 0.056 18.993 19.000 -0.105 0.000 1.292 244 A HN 0.418 nan 8.150 nan 0.000 0.435 245 L N 0.864 121.984 121.223 -0.172 0.000 2.452 245 L HA 0.204 4.544 4.340 0.001 0.000 0.267 245 L C 1.885 178.741 176.870 -0.023 0.000 1.188 245 L CA 0.321 55.073 54.840 -0.147 0.000 0.821 245 L CB 1.034 42.918 42.059 -0.292 0.000 1.102 245 L HN 1.034 nan 8.230 nan 0.000 0.470 246 Q N 0.767 120.603 119.800 0.060 0.000 2.394 246 Q HA 0.077 4.417 4.340 0.001 0.000 0.218 246 Q C 1.060 177.100 176.000 0.066 0.000 0.907 246 Q CA -0.046 55.785 55.803 0.048 0.000 0.919 246 Q CB 0.413 29.177 28.738 0.042 0.000 1.051 246 Q HN 0.594 nan 8.270 nan 0.000 0.538 247 S N -0.628 115.149 115.700 0.128 0.000 2.617 247 S HA 0.373 4.843 4.470 0.001 0.000 0.255 247 S C 0.855 175.485 174.600 0.050 0.000 1.318 247 S CA 0.235 58.485 58.200 0.082 0.000 0.978 247 S CB 0.975 64.241 63.200 0.110 0.000 0.961 247 S HN 0.463 nan 8.310 nan 0.000 0.582 248 G N -0.273 108.534 108.800 0.011 0.000 2.739 248 G HA2 0.008 3.968 3.960 0.001 0.000 0.200 248 G HA3 0.008 3.968 3.960 0.001 0.000 0.200 248 G C 1.167 176.049 174.900 -0.031 0.000 1.069 248 G CA 0.380 45.479 45.100 -0.001 0.000 0.768 248 G HN 0.914 nan 8.290 nan 0.000 0.565 249 H N -0.482 118.459 119.070 -0.215 0.000 2.557 249 H HA -0.038 4.518 4.556 0.000 0.000 0.287 249 H C -0.304 174.888 175.328 -0.228 0.000 1.043 249 H CA 0.082 55.969 56.048 -0.268 0.000 1.226 249 H CB -0.269 29.262 29.762 -0.385 0.000 1.361 249 H HN 0.410 nan 8.280 nan 0.000 0.592 250 W N 2.589 123.619 121.300 -0.449 0.000 2.365 250 W HA 0.283 4.943 4.660 0.001 0.000 0.316 250 W C 0.675 177.104 176.519 -0.150 0.000 1.164 250 W CA -0.493 56.628 57.345 -0.374 0.000 1.204 250 W CB 0.924 30.183 29.460 -0.335 0.000 1.213 250 W HN 0.096 nan 8.180 nan 0.000 0.539 251 S N 1.008 116.830 115.700 0.202 0.000 2.527 251 S HA -0.234 4.236 4.470 0.001 0.000 0.274 251 S C 1.125 175.794 174.600 0.115 0.000 1.349 251 S CA 0.521 58.790 58.200 0.115 0.000 1.011 251 S CB 0.818 64.097 63.200 0.131 0.000 0.837 251 S HN 0.691 nan 8.310 nan 0.000 0.524 252 E N 0.849 121.085 120.200 0.060 0.000 2.299 252 E HA -0.071 4.279 4.350 0.001 0.000 0.193 252 E C 1.443 178.196 176.600 0.255 0.000 0.998 252 E CA 0.808 57.270 56.400 0.104 0.000 0.851 252 E CB -0.322 29.421 29.700 0.070 0.000 0.795 252 E HN 0.895 nan 8.360 nan 0.000 0.492 253 Y N -0.475 119.929 120.300 0.173 0.000 2.089 253 Y HA -0.255 4.295 4.550 0.001 0.000 0.282 253 Y C 2.354 178.368 175.900 0.190 0.000 1.139 253 Y CA 0.973 59.235 58.100 0.269 0.000 1.123 253 Y CB -0.345 38.334 38.460 0.365 0.000 0.980 253 Y HN 0.076 nan 8.280 nan 0.000 0.493 254 F N 1.569 121.463 119.950 -0.093 0.000 2.095 254 F HA -0.249 4.278 4.527 0.001 0.000 0.298 254 F C 2.546 178.103 175.800 -0.405 0.000 1.104 254 F CA 1.786 59.294 58.000 -0.820 0.000 1.232 254 F CB -0.906 37.678 39.000 -0.693 0.000 0.987 254 F HN -0.061 nan 8.300 nan 0.000 0.475 255 R N 0.466 120.894 120.500 -0.119 0.000 2.096 255 R HA -0.206 4.135 4.340 0.001 0.000 0.235 255 R C 2.272 178.523 176.300 -0.082 0.000 1.127 255 R CA 1.651 57.621 56.100 -0.216 0.000 0.968 255 R CB -0.638 29.604 30.300 -0.097 0.000 0.861 255 R HN 0.382 nan 8.270 nan 0.000 0.440 256 N N 0.131 118.875 118.700 0.074 0.000 2.216 256 N HA -0.189 4.551 4.740 0.001 0.000 0.183 256 N C 1.701 177.264 175.510 0.088 0.000 1.017 256 N CA 1.048 54.175 53.050 0.129 0.000 0.861 256 N CB -0.227 38.404 38.487 0.239 0.000 0.986 256 N HN 0.185 nan 8.380 nan 0.000 0.428 257 F N 1.907 121.808 119.950 -0.082 0.000 2.043 257 F HA -0.266 4.261 4.527 0.001 0.000 0.297 257 F C 2.403 178.087 175.800 -0.193 0.000 1.118 257 F CA 1.725 59.528 58.000 -0.329 0.000 1.202 257 F CB -0.527 38.234 39.000 -0.398 0.000 0.965 257 F HN -0.153 nan 8.300 nan 0.000 0.482 258 V N 0.211 120.126 119.914 0.002 0.000 2.343 258 V HA -0.302 3.818 4.120 0.001 0.000 0.247 258 V C 1.996 177.975 176.094 -0.192 0.000 1.051 258 V CA 2.238 64.475 62.300 -0.105 0.000 1.036 258 V CB -0.695 30.997 31.823 -0.219 0.000 0.654 258 V HN 0.359 nan 8.190 nan 0.000 0.451 259 D N -0.321 119.986 120.400 -0.154 0.000 2.224 259 D HA -0.084 4.556 4.640 0.001 0.000 0.205 259 D C 2.402 178.629 176.300 -0.121 0.000 0.965 259 D CA 1.247 55.170 54.000 -0.129 0.000 0.852 259 D CB 0.001 40.753 40.800 -0.080 0.000 0.947 259 D HN 0.369 nan 8.370 nan 0.000 0.494 260 S N 0.298 115.913 115.700 -0.141 0.000 2.343 260 S HA -0.152 4.318 4.470 0.001 0.000 0.219 260 S C 2.308 176.790 174.600 -0.196 0.000 1.033 260 S CA 0.929 59.038 58.200 -0.152 0.000 1.014 260 S CB -0.336 62.754 63.200 -0.184 0.000 0.915 260 S HN 0.390 nan 8.310 nan 0.000 0.435 261 C N 1.250 120.359 119.300 -0.319 0.000 2.410 261 C HA 0.030 4.490 4.460 0.001 0.000 0.281 261 C C 2.084 176.963 174.990 -0.186 0.000 1.318 261 C CA 0.470 59.339 59.018 -0.248 0.000 1.776 261 C CB -1.523 26.073 27.740 -0.241 0.000 1.942 261 C HN 0.494 nan 8.230 nan 0.000 0.508 262 L N 0.220 121.294 121.223 -0.249 0.000 2.592 262 L HA 0.065 4.405 4.340 0.001 0.000 0.227 262 L C 0.533 177.387 176.870 -0.027 0.000 1.127 262 L CA 0.024 54.654 54.840 -0.350 0.000 0.884 262 L CB -0.518 41.195 42.059 -0.578 0.000 1.065 262 L HN 0.296 nan 8.230 nan 0.000 0.457 263 Q N 1.608 121.434 119.800 0.043 0.000 3.251 263 Q HA -0.216 4.125 4.340 0.001 0.000 0.380 263 Q C 1.072 177.237 176.000 0.274 0.000 1.047 263 Q CA 0.802 56.679 55.803 0.123 0.000 1.231 263 Q CB 0.225 29.007 28.738 0.073 0.000 1.012 263 Q HN 0.310 nan 8.270 nan 0.000 0.438 264 K N 2.455 123.007 120.400 0.253 0.000 2.155 264 K HA -0.037 4.283 4.320 0.001 0.000 0.203 264 K C 0.437 177.085 176.600 0.081 0.000 1.052 264 K CA 0.582 57.014 56.287 0.242 0.000 0.948 264 K CB 0.422 33.021 32.500 0.165 0.000 0.728 264 K HN 0.396 nan 8.250 nan 0.000 0.448 265 I N 2.612 123.222 120.570 0.067 0.000 2.301 265 I HA 0.111 4.281 4.170 0.001 0.000 0.292 265 I C -1.850 174.291 176.117 0.040 0.000 1.046 265 I CA -2.727 58.592 61.300 0.032 0.000 1.282 265 I CB 0.715 38.728 38.000 0.022 0.000 1.409 265 I HN -0.069 nan 8.210 nan 0.000 0.484 266 P HA -0.261 nan 4.420 nan 0.000 0.222 266 P C 1.194 178.512 177.300 0.029 0.000 1.159 266 P CA 1.737 64.857 63.100 0.034 0.000 0.920 266 P CB 0.233 31.947 31.700 0.023 0.000 0.793 267 Q N -1.120 118.692 119.800 0.020 0.000 2.364 267 Q HA -0.115 4.225 4.340 0.001 0.000 0.209 267 Q C 1.427 177.437 176.000 0.018 0.000 0.977 267 Q CA 1.203 57.016 55.803 0.016 0.000 0.885 267 Q CB -0.735 28.009 28.738 0.011 0.000 0.941 267 Q HN 0.447 nan 8.270 nan 0.000 0.464 268 D N -0.444 119.971 120.400 0.025 0.000 2.346 268 D HA -0.007 4.634 4.640 0.001 0.000 0.206 268 D C 0.228 176.544 176.300 0.026 0.000 1.001 268 D CA 0.064 54.079 54.000 0.024 0.000 0.871 268 D CB 0.207 41.023 40.800 0.026 0.000 0.943 268 D HN 0.108 nan 8.370 nan 0.000 0.518 269 R N 2.478 123.001 120.500 0.037 0.000 2.316 269 R HA 0.138 4.479 4.340 0.001 0.000 0.314 269 R C -2.313 173.997 176.300 0.016 0.000 1.069 269 R CA -1.256 54.865 56.100 0.035 0.000 0.959 269 R CB 0.830 31.176 30.300 0.076 0.000 0.987 269 R HN -0.047 nan 8.270 nan 0.000 0.446 270 P HA -0.008 nan 4.420 nan 0.000 0.272 270 P C -0.417 176.892 177.300 0.015 0.000 1.230 270 P CA -0.197 62.906 63.100 0.005 0.000 0.788 270 P CB 0.725 32.423 31.700 -0.004 0.000 0.949 271 T N -1.938 112.633 114.554 0.029 0.000 2.788 271 T HA 0.115 4.465 4.350 0.001 0.000 0.287 271 T C 1.595 176.347 174.700 0.087 0.000 1.007 271 T CA -0.008 62.119 62.100 0.044 0.000 1.005 271 T CB -0.263 68.632 68.868 0.045 0.000 1.012 271 T HN 0.429 nan 8.240 nan 0.000 0.530 272 S N -0.036 115.763 115.700 0.165 0.000 2.382 272 S HA -0.179 4.292 4.470 0.001 0.000 0.228 272 S C 1.873 176.567 174.600 0.156 0.000 1.027 272 S CA 1.123 59.445 58.200 0.203 0.000 0.991 272 S CB -0.788 62.598 63.200 0.310 0.000 0.823 272 S HN 0.892 nan 8.310 nan 0.000 0.469 273 E N 1.826 122.107 120.200 0.135 0.000 2.049 273 E HA -0.156 4.195 4.350 0.001 0.000 0.198 273 E C 1.851 178.508 176.600 0.094 0.000 1.007 273 E CA 1.763 58.223 56.400 0.099 0.000 0.809 273 E CB -0.771 28.973 29.700 0.073 0.000 0.749 273 E HN 0.310 nan 8.360 nan 0.000 0.450 274 V N 0.755 120.718 119.914 0.082 0.000 2.252 274 V HA -0.292 3.828 4.120 0.001 0.000 0.249 274 V C 2.491 178.653 176.094 0.114 0.000 1.056 274 V CA 2.115 64.462 62.300 0.078 0.000 1.022 274 V CB -0.597 31.260 31.823 0.057 0.000 0.641 274 V HN 0.361 nan 8.190 nan 0.000 0.445 275 L N -0.724 120.573 121.223 0.124 0.000 2.447 275 L HA -0.186 4.154 4.340 0.001 0.000 0.225 275 L C 2.220 179.250 176.870 0.266 0.000 1.148 275 L CA 1.000 55.952 54.840 0.186 0.000 0.808 275 L CB -0.547 41.575 42.059 0.105 0.000 0.928 275 L HN 0.331 nan 8.230 nan 0.000 0.448 276 L N -0.272 121.070 121.223 0.198 0.000 2.376 276 L HA -0.110 4.230 4.340 0.001 0.000 0.219 276 L C 1.861 178.823 176.870 0.154 0.000 1.133 276 L CA 0.906 55.863 54.840 0.194 0.000 0.816 276 L CB -0.119 42.036 42.059 0.160 0.000 0.933 276 L HN 0.282 nan 8.230 nan 0.000 0.449 277 K N -1.885 118.596 120.400 0.135 0.000 2.358 277 K HA 0.124 4.445 4.320 0.001 0.000 0.200 277 K C 0.450 177.099 176.600 0.081 0.000 1.030 277 K CA -0.150 56.185 56.287 0.081 0.000 1.097 277 K CB -0.010 32.520 32.500 0.049 0.000 0.862 277 K HN 0.195 nan 8.250 nan 0.000 0.534 278 H N 2.379 121.476 119.070 0.046 0.000 2.836 278 H HA 0.037 4.593 4.556 0.000 0.000 0.368 278 H C 1.172 176.472 175.328 -0.047 0.000 1.164 278 H CA 0.856 56.936 56.048 0.053 0.000 1.425 278 H CB 0.988 30.883 29.762 0.223 0.000 1.414 278 H HN 0.081 nan 8.280 nan 0.000 0.614 279 R N 2.659 123.097 120.500 -0.103 0.000 2.200 279 R HA -0.098 4.243 4.340 0.001 0.000 0.208 279 R C 1.909 177.997 176.300 -0.354 0.000 1.033 279 R CA 0.514 56.368 56.100 -0.409 0.000 1.000 279 R CB -0.361 29.419 30.300 -0.867 0.000 0.906 279 R HN 0.404 nan 8.270 nan 0.000 0.462 280 F N 2.089 122.038 119.950 -0.001 0.000 2.065 280 F HA -0.170 4.357 4.527 0.000 0.000 0.298 280 F C 1.953 177.641 175.800 -0.187 0.000 1.112 280 F CA 1.252 59.247 58.000 -0.008 0.000 1.212 280 F CB -0.409 38.611 39.000 0.033 0.000 0.975 280 F HN -0.172 nan 8.300 nan 0.000 0.476 281 V N 0.029 119.662 119.914 -0.468 0.000 2.878 281 V HA -0.119 4.002 4.120 0.001 0.000 0.250 281 V C 2.131 177.796 176.094 -0.716 0.000 1.075 281 V CA 1.136 62.950 62.300 -0.809 0.000 1.096 281 V CB -0.095 31.367 31.823 -0.602 0.000 0.724 281 V HN 0.335 nan 8.190 nan 0.000 0.467 282 L N -0.281 120.711 121.223 -0.385 0.000 2.209 282 L HA 0.086 4.426 4.340 0.001 0.000 0.207 282 L C 1.578 178.352 176.870 -0.160 0.000 1.094 282 L CA 0.316 55.012 54.840 -0.240 0.000 0.790 282 L CB -0.386 41.588 42.059 -0.141 0.000 0.932 282 L HN 0.212 nan 8.230 nan 0.000 0.447 283 R N 2.464 122.886 120.500 -0.131 0.000 2.500 283 R HA -0.126 4.215 4.340 0.001 0.000 0.281 283 R C 0.302 176.582 176.300 -0.034 0.000 0.953 283 R CA 0.189 56.292 56.100 0.006 0.000 1.108 283 R CB 0.250 30.671 30.300 0.203 0.000 0.901 283 R HN 0.171 nan 8.270 nan 0.000 0.410 284 E N 3.264 123.464 120.200 -0.001 0.000 2.418 284 E HA -0.014 4.337 4.350 0.001 0.000 0.261 284 E C -0.482 176.107 176.600 -0.017 0.000 1.070 284 E CA 0.151 56.544 56.400 -0.012 0.000 0.931 284 E CB 0.542 30.246 29.700 0.006 0.000 0.954 284 E HN 0.701 nan 8.360 nan 0.000 0.439 285 R N 1.906 122.393 120.500 -0.023 0.000 2.710 285 R HA 0.485 4.825 4.340 0.001 0.000 0.270 285 R C -2.824 173.467 176.300 -0.015 0.000 1.021 285 R CA -1.869 54.217 56.100 -0.023 0.000 0.889 285 R CB 0.181 30.453 30.300 -0.047 0.000 1.243 285 R HN 0.225 nan 8.270 nan 0.000 0.464 286 P HA 0.007 nan 4.420 nan 0.000 0.263 286 P C -1.891 175.402 177.300 -0.012 0.000 1.168 286 P CA -0.794 62.301 63.100 -0.008 0.000 0.759 286 P CB 0.255 31.951 31.700 -0.007 0.000 0.782 287 P HA -0.097 nan 4.420 nan 0.000 0.226 287 P C 0.806 178.098 177.300 -0.013 0.000 1.153 287 P CA 1.220 64.314 63.100 -0.011 0.000 0.777 287 P CB -0.284 31.410 31.700 -0.009 0.000 0.794 288 T N -3.234 111.314 114.554 -0.010 0.000 3.148 288 T HA 0.043 4.393 4.350 0.001 0.000 0.253 288 T C 1.775 176.468 174.700 -0.010 0.000 1.134 288 T CA -0.006 62.089 62.100 -0.008 0.000 1.051 288 T CB -1.119 67.746 68.868 -0.005 0.000 0.959 288 T HN -0.161 nan 8.240 nan 0.000 0.525 289 V N 2.338 122.243 119.914 -0.015 0.000 2.222 289 V HA -0.250 3.871 4.120 0.001 0.000 0.252 289 V C 2.612 178.697 176.094 -0.016 0.000 1.060 289 V CA 1.826 64.115 62.300 -0.018 0.000 1.027 289 V CB -0.646 31.160 31.823 -0.027 0.000 0.644 289 V HN 0.450 nan 8.190 nan 0.000 0.448 290 I N -0.758 119.800 120.570 -0.020 0.000 2.099 290 I HA -0.316 3.854 4.170 0.001 0.000 0.239 290 I C 2.454 178.566 176.117 -0.008 0.000 1.066 290 I CA 2.289 63.578 61.300 -0.017 0.000 1.324 290 I CB -1.168 36.817 38.000 -0.025 0.000 1.037 290 I HN 0.396 nan 8.210 nan 0.000 0.401 291 M N 0.657 120.252 119.600 -0.007 0.000 2.149 291 M HA -0.244 4.237 4.480 0.001 0.000 0.261 291 M C 1.672 177.975 176.300 0.005 0.000 1.064 291 M CA 1.949 57.249 55.300 -0.000 0.000 1.102 291 M CB -0.422 32.178 32.600 -0.001 0.000 1.369 291 M HN 0.190 nan 8.290 nan 0.000 0.408 292 D N 0.714 121.115 120.400 0.002 0.000 2.117 292 D HA -0.152 4.488 4.640 0.001 0.000 0.197 292 D C 1.934 178.239 176.300 0.007 0.000 0.987 292 D CA 1.035 55.037 54.000 0.003 0.000 0.829 292 D CB -0.534 40.265 40.800 -0.002 0.000 0.961 292 D HN 0.336 nan 8.370 nan 0.000 0.460 293 L N 1.249 122.476 121.223 0.006 0.000 1.990 293 L HA -0.164 4.176 4.340 0.001 0.000 0.213 293 L C 2.195 179.096 176.870 0.053 0.000 1.072 293 L CA 1.437 56.289 54.840 0.021 0.000 0.755 293 L CB -0.799 41.271 42.059 0.017 0.000 0.889 293 L HN -0.009 nan 8.230 nan 0.000 0.432 294 I N -0.926 119.665 120.570 0.034 0.000 2.264 294 I HA -0.309 3.861 4.170 0.001 0.000 0.248 294 I C 2.587 178.730 176.117 0.043 0.000 1.111 294 I CA 1.189 62.509 61.300 0.034 0.000 1.382 294 I CB -0.352 37.657 38.000 0.014 0.000 1.060 294 I HN 0.454 nan 8.210 nan 0.000 0.418 295 Q N 0.951 120.773 119.800 0.037 0.000 2.033 295 Q HA -0.161 4.179 4.340 0.001 0.000 0.196 295 Q C 2.329 178.360 176.000 0.051 0.000 0.970 295 Q CA 1.491 57.316 55.803 0.036 0.000 0.828 295 Q CB -0.189 28.564 28.738 0.025 0.000 0.895 295 Q HN 0.570 nan 8.270 nan 0.000 0.440 296 R N -0.669 119.863 120.500 0.052 0.000 2.139 296 R HA -0.104 4.236 4.340 0.001 0.000 0.243 296 R C 1.940 178.350 176.300 0.183 0.000 1.145 296 R CA 1.840 57.986 56.100 0.076 0.000 0.976 296 R CB -0.936 29.366 30.300 0.003 0.000 0.866 296 R HN 0.033 nan 8.270 nan 0.000 0.449 297 T N 1.228 115.894 114.554 0.186 0.000 2.821 297 T HA -0.041 4.310 4.350 0.001 0.000 0.267 297 T C 1.555 176.277 174.700 0.037 0.000 1.046 297 T CA 1.583 63.779 62.100 0.160 0.000 1.139 297 T CB 0.009 68.943 68.868 0.110 0.000 0.871 297 T HN 0.421 nan 8.240 nan 0.000 0.454 298 K N 0.932 121.354 120.400 0.036 0.000 2.076 298 K HA -0.041 4.279 4.320 0.001 0.000 0.204 298 K C 1.993 178.608 176.600 0.025 0.000 1.051 298 K CA 1.149 57.446 56.287 0.016 0.000 0.949 298 K CB -0.167 32.346 32.500 0.022 0.000 0.726 298 K HN 0.207 nan 8.250 nan 0.000 0.443 299 D N 1.579 122.005 120.400 0.042 0.000 2.106 299 D HA -0.199 4.442 4.640 0.001 0.000 0.191 299 D C 1.935 178.262 176.300 0.044 0.000 0.997 299 D CA 1.769 55.794 54.000 0.042 0.000 0.834 299 D CB -0.348 40.480 40.800 0.046 0.000 0.956 299 D HN 0.229 nan 8.370 nan 0.000 0.448 300 A N 0.476 123.338 122.820 0.069 0.000 1.933 300 A HA -0.126 4.194 4.320 0.001 0.000 0.218 300 A C 2.539 180.129 177.584 0.011 0.000 1.175 300 A CA 1.324 53.398 52.037 0.062 0.000 0.628 300 A CB -0.661 18.422 19.000 0.137 0.000 0.814 300 A HN 0.170 nan 8.150 nan 0.000 0.444 301 V N -0.150 119.755 119.914 -0.016 0.000 2.427 301 V HA -0.215 3.905 4.120 0.001 0.000 0.248 301 V C 2.598 178.683 176.094 -0.014 0.000 1.051 301 V CA 1.984 64.263 62.300 -0.035 0.000 1.048 301 V CB -0.802 30.985 31.823 -0.061 0.000 0.666 301 V HN 0.498 nan 8.190 nan 0.000 0.456 302 R N 0.256 120.756 120.500 -0.001 0.000 2.073 302 R HA -0.108 4.232 4.340 0.001 0.000 0.234 302 R C 1.971 178.279 176.300 0.014 0.000 1.134 302 R CA 1.231 57.336 56.100 0.009 0.000 0.952 302 R CB -0.323 29.985 30.300 0.015 0.000 0.850 302 R HN 0.467 nan 8.270 nan 0.000 0.433 303 E N 0.963 121.174 120.200 0.018 0.000 2.527 303 E HA -0.070 4.281 4.350 0.001 0.000 0.204 303 E C 0.336 176.946 176.600 0.018 0.000 1.132 303 E CA 0.416 56.828 56.400 0.020 0.000 0.905 303 E CB -0.387 29.328 29.700 0.025 0.000 0.875 303 E HN 0.319 nan 8.360 nan 0.000 0.548 304 L N 1.952 123.182 121.223 0.013 0.000 2.375 304 L HA 0.106 4.446 4.340 0.001 0.000 0.271 304 L C 0.381 177.263 176.870 0.021 0.000 1.107 304 L CA -0.351 54.497 54.840 0.013 0.000 0.806 304 L CB 0.842 42.903 42.059 0.002 0.000 1.146 304 L HN -0.095 nan 8.230 nan 0.000 0.447 305 D N 3.772 124.188 120.400 0.027 0.000 2.198 305 D HA 0.058 4.698 4.640 0.001 0.000 0.245 305 D C -0.014 176.318 176.300 0.053 0.000 1.079 305 D CA -0.290 53.731 54.000 0.035 0.000 0.854 305 D CB 1.259 42.078 40.800 0.032 0.000 1.148 305 D HN 0.623 nan 8.370 nan 0.000 0.456 306 N N 1.763 120.500 118.700 0.063 0.000 2.726 306 N HA -0.212 4.528 4.740 0.001 0.000 0.253 306 N C 0.672 176.232 175.510 0.084 0.000 1.059 306 N CA -0.297 52.813 53.050 0.100 0.000 0.701 306 N CB -0.516 38.056 38.487 0.141 0.000 0.899 306 N HN 0.417 nan 8.380 nan 0.000 0.548 307 L N 1.477 122.724 121.223 0.040 0.000 2.270 307 L HA -0.206 4.134 4.340 0.001 0.000 0.217 307 L C 2.115 178.969 176.870 -0.027 0.000 1.107 307 L CA 2.103 56.949 54.840 0.010 0.000 0.772 307 L CB -0.268 41.795 42.059 0.007 0.000 0.902 307 L HN 0.464 nan 8.230 nan 0.000 0.439 308 Q N -1.087 118.678 119.800 -0.059 0.000 2.119 308 Q HA -0.098 4.242 4.340 0.001 0.000 0.201 308 Q C 0.522 176.215 176.000 -0.512 0.000 0.972 308 Q CA 1.605 57.271 55.803 -0.228 0.000 0.847 308 Q CB -0.268 28.339 28.738 -0.219 0.000 0.903 308 Q HN 0.656 nan 8.270 nan 0.000 0.433 309 Y N 0.867 121.181 120.300 0.024 0.000 2.928 309 Y HA 0.255 4.806 4.550 0.000 0.000 0.390 309 Y C -0.215 175.694 175.900 0.015 0.000 1.101 309 Y CA -0.396 57.717 58.100 0.021 0.000 1.777 309 Y CB 0.345 38.815 38.460 0.017 0.000 1.720 309 Y HN -0.213 nan 8.280 nan 0.000 0.484 310 R N 0.611 121.125 120.500 0.023 0.000 2.435 310 R HA 0.200 4.541 4.340 0.001 0.000 0.308 310 R C 0.854 177.150 176.300 -0.007 0.000 0.975 310 R CA -0.808 55.300 56.100 0.014 0.000 0.867 310 R CB 1.751 32.047 30.300 -0.008 0.000 1.171 310 R HN 0.205 nan 8.270 nan 0.000 0.470 311 K N 2.072 122.476 120.400 0.007 0.000 2.032 311 K HA -0.109 4.212 4.320 0.001 0.000 0.218 311 K C 1.451 178.013 176.600 -0.063 0.000 1.054 311 K CA 1.908 58.190 56.287 -0.009 0.000 0.941 311 K CB 0.065 32.564 32.500 -0.003 0.000 0.720 311 K HN 0.351 nan 8.250 nan 0.000 0.449 312 M N 1.376 120.931 119.600 -0.075 0.000 2.700 312 M HA -0.081 4.399 4.480 0.001 0.000 0.249 312 M C 1.318 177.512 176.300 -0.177 0.000 1.082 312 M CA 1.125 56.351 55.300 -0.122 0.000 1.077 312 M CB -0.937 31.602 32.600 -0.102 0.000 1.477 312 M HN 0.258 nan 8.290 nan 0.000 0.529 313 K N -0.093 120.204 120.400 -0.172 0.000 2.288 313 K HA -0.085 4.236 4.320 0.001 0.000 0.201 313 K C 1.593 177.891 176.600 -0.503 0.000 1.048 313 K CA 0.715 56.889 56.287 -0.189 0.000 0.956 313 K CB -0.191 32.278 32.500 -0.052 0.000 0.746 313 K HN 0.138 nan 8.250 nan 0.000 0.461 314 K N 0.726 120.632 120.400 -0.824 0.000 2.137 314 K HA -0.215 4.105 4.320 0.001 0.000 0.216 314 K C 1.821 177.928 176.600 -0.823 0.000 1.052 314 K CA 2.115 57.601 56.287 -1.335 0.000 0.939 314 K CB -0.465 31.679 32.500 -0.593 0.000 0.724 314 K HN 0.263 nan 8.250 nan 0.000 0.465 315 I N 0.663 120.995 120.570 -0.397 0.000 2.530 315 I HA -0.209 3.961 4.170 0.001 0.000 0.257 315 I C 1.887 177.949 176.117 -0.091 0.000 1.179 315 I CA 1.420 62.609 61.300 -0.185 0.000 1.440 315 I CB -0.756 37.163 38.000 -0.135 0.000 1.087 315 I HN 0.184 nan 8.210 nan 0.000 0.440 316 L N -1.878 119.275 121.223 -0.118 0.000 2.808 316 L HA 0.178 4.518 4.340 0.001 0.000 0.246 316 L C 2.078 179.022 176.870 0.123 0.000 1.153 316 L CA -0.121 54.728 54.840 0.015 0.000 0.956 316 L CB -0.308 41.759 42.059 0.012 0.000 1.270 316 L HN 0.019 nan 8.230 nan 0.000 0.528 317 F N 1.750 121.647 119.950 -0.088 0.000 2.115 317 F HA -0.360 4.168 4.527 0.000 0.000 0.300 317 F C 2.684 178.336 175.800 -0.246 0.000 1.092 317 F CA 1.455 59.251 58.000 -0.341 0.000 1.245 317 F CB -0.071 38.489 39.000 -0.733 0.000 0.995 317 F HN 0.400 nan 8.300 nan 0.000 0.481 318 Q N 1.019 120.999 119.800 0.299 0.000 2.234 318 Q HA -0.226 4.115 4.340 0.001 0.000 0.206 318 Q C 0.816 176.947 176.000 0.219 0.000 0.980 318 Q CA 1.820 57.852 55.803 0.382 0.000 0.869 318 Q CB -0.695 28.262 28.738 0.364 0.000 0.912 318 Q HN 0.536 nan 8.270 nan 0.000 0.436 319 E N 0.473 120.762 120.200 0.150 0.000 2.437 319 E HA 0.357 4.708 4.350 0.001 0.000 0.189 319 E C 0.046 176.685 176.600 0.065 0.000 1.054 319 E CA 0.071 56.530 56.400 0.098 0.000 0.874 319 E CB 0.565 30.314 29.700 0.082 0.000 1.011 319 E HN 0.433 nan 8.360 nan 0.000 0.474 320 A N 0.000 122.846 122.820 0.043 0.000 2.254 320 A HA 0.000 4.320 4.320 0.001 0.000 0.244 320 A CA 0.000 52.031 52.037 -0.009 0.000 0.836 320 A CB 0.000 18.984 19.000 -0.026 0.000 0.831 320 A HN 0.000 nan 8.150 nan 0.000 0.486