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 3js4_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMFELSDLPY EGLEPYISSH LLDRHYNGHH KTYVDVLNKL VVGTEFEGLG DATA SEQUENCE NESLGDIVVK AHNSGSAGRA IFNNAAQIWN HDFYWQSMKP NGGGNPPEKL DATA SEQUENCE REMIEHSFGS VEGFNNAFTT SGLGQFGSGW VWLVYDEDAK ALKVVSTANA DATA SEQUENCE DSPLLTQGQL PLATMDVWEH AYYLDYLNLR KKYIDVFLEH LLNWDFVLGR DATA SEQUENCE LEDAGVL 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.469 174.600 -0.218 0.000 1.055 0 S CA 0.000 58.116 58.200 -0.140 0.000 1.107 0 S CB 0.000 63.152 63.200 -0.080 0.000 0.593 1 M N 1.331 120.789 119.600 -0.237 0.000 2.619 1 M HA 0.657 4.975 4.480 -0.270 0.000 0.297 1 M C -1.379 174.707 176.300 -0.356 0.000 1.229 1 M CA -0.702 54.412 55.300 -0.309 0.000 0.860 1 M CB 1.699 34.230 32.600 -0.115 0.000 1.741 1 M HN 0.195 nan 8.290 nan 0.000 0.462 2 F N 0.959 120.937 119.950 0.047 0.000 2.429 2 F HA 0.326 4.694 4.527 -0.264 0.000 0.348 2 F C 0.374 176.190 175.800 0.028 0.000 1.109 2 F CA -0.054 57.976 58.000 0.049 0.000 1.232 2 F CB 0.350 39.386 39.000 0.061 0.000 1.157 2 F HN 0.401 nan 8.300 nan 0.000 0.564 3 E N 1.435 121.755 120.200 0.201 0.000 2.343 3 E HA 0.392 4.580 4.350 -0.270 0.000 0.270 3 E C -1.579 175.050 176.600 0.049 0.000 0.895 3 E CA -1.371 55.080 56.400 0.086 0.000 0.767 3 E CB 2.804 32.532 29.700 0.046 0.000 1.248 3 E HN 0.369 nan 8.360 nan 0.000 0.440 4 L N 1.920 123.112 121.223 -0.051 0.000 2.325 4 L HA 0.188 4.366 4.340 -0.270 0.000 0.284 4 L C -0.524 176.304 176.870 -0.071 0.000 1.089 4 L CA 0.358 55.090 54.840 -0.180 0.000 0.836 4 L CB 0.513 42.352 42.059 -0.367 0.000 1.184 4 L HN 0.331 nan 8.230 nan 0.000 0.444 5 S N 3.483 119.190 115.700 0.011 0.000 2.564 5 S HA 0.149 4.457 4.470 -0.270 0.000 0.278 5 S C -0.351 174.309 174.600 0.100 0.000 1.333 5 S CA -0.644 57.599 58.200 0.071 0.000 1.048 5 S CB 0.252 63.518 63.200 0.109 0.000 0.900 5 S HN 0.605 nan 8.310 nan 0.000 0.505 6 D N 2.019 122.440 120.400 0.036 0.000 2.472 6 D HA 0.060 4.538 4.640 -0.270 0.000 0.237 6 D C 0.459 176.644 176.300 -0.192 0.000 1.141 6 D CA 0.258 54.239 54.000 -0.032 0.000 0.875 6 D CB 0.277 41.038 40.800 -0.066 0.000 1.192 6 D HN 0.352 nan 8.370 nan 0.000 0.450 7 L N 3.448 124.395 121.223 -0.460 0.000 2.483 7 L HA 0.032 4.210 4.340 -0.270 0.000 0.276 7 L C -0.980 175.509 176.870 -0.636 0.000 1.213 7 L CA -1.152 53.226 54.840 -0.771 0.000 0.843 7 L CB 0.076 41.497 42.059 -1.063 0.000 1.107 7 L HN 0.326 nan 8.230 nan 0.000 0.487 8 P HA 0.012 nan 4.420 nan 0.000 0.245 8 P C -1.241 175.812 177.300 -0.412 0.000 1.212 8 P CA 0.759 63.536 63.100 -0.537 0.000 0.774 8 P CB 0.051 31.512 31.700 -0.399 0.000 0.999 9 Y N -4.306 115.900 120.300 -0.157 0.000 2.689 9 Y HA 0.452 4.830 4.550 -0.286 0.000 0.333 9 Y C 1.089 176.894 175.900 -0.159 0.000 1.208 9 Y CA -1.244 56.779 58.100 -0.128 0.000 1.055 9 Y CB 0.111 38.507 38.460 -0.107 0.000 1.304 9 Y HN -0.371 nan 8.280 nan 0.000 0.455 10 E N 0.713 120.978 120.200 0.108 0.000 2.230 10 E HA 0.364 4.552 4.350 -0.270 0.000 0.192 10 E C 0.376 177.004 176.600 0.047 0.000 0.987 10 E CA 0.817 57.231 56.400 0.025 0.000 0.841 10 E CB 0.475 30.183 29.700 0.012 0.000 0.783 10 E HN 0.879 nan 8.360 nan 0.000 0.481 11 G N -0.148 108.717 108.800 0.109 0.000 2.451 11 G HA2 0.386 4.184 3.960 -0.270 0.000 0.292 11 G HA3 0.386 4.184 3.960 -0.270 0.000 0.292 11 G C -1.002 173.867 174.900 -0.051 0.000 1.427 11 G CA -0.834 44.294 45.100 0.046 0.000 0.792 11 G HN 0.025 nan 8.290 nan 0.000 0.498 12 L N 0.251 121.448 121.223 -0.044 0.000 3.347 12 L HA 0.320 4.498 4.340 -0.270 0.000 0.306 12 L C 0.122 177.012 176.870 0.034 0.000 1.301 12 L CA -0.333 54.472 54.840 -0.059 0.000 0.985 12 L CB 0.667 42.685 42.059 -0.069 0.000 1.400 12 L HN 0.387 nan 8.230 nan 0.000 0.601 13 E N 1.717 121.903 120.200 -0.023 0.000 2.404 13 E HA 0.070 4.258 4.350 -0.270 0.000 0.261 13 E C -1.372 175.070 176.600 -0.263 0.000 1.074 13 E CA -1.019 55.323 56.400 -0.096 0.000 0.917 13 E CB 0.494 30.149 29.700 -0.074 0.000 0.965 13 E HN -0.008 nan 8.360 nan 0.000 0.433 14 P HA -0.008 nan 4.420 nan 0.000 0.255 14 P C 0.008 177.107 177.300 -0.336 0.000 1.248 14 P CA 0.584 63.440 63.100 -0.406 0.000 0.807 14 P CB 0.233 31.678 31.700 -0.425 0.000 1.150 15 Y N 0.440 120.778 120.300 0.064 0.000 2.242 15 Y HA 0.022 4.409 4.550 -0.271 0.000 0.291 15 Y C 1.521 177.598 175.900 0.296 0.000 1.137 15 Y CA 0.457 58.663 58.100 0.177 0.000 1.181 15 Y CB -0.240 38.292 38.460 0.122 0.000 0.989 15 Y HN -0.108 nan 8.280 nan 0.000 0.527 16 I N 0.591 121.357 120.570 0.327 0.000 2.439 16 I HA 0.181 4.189 4.170 -0.270 0.000 0.285 16 I C 0.146 176.371 176.117 0.180 0.000 1.021 16 I CA -1.043 60.451 61.300 0.323 0.000 1.091 16 I CB 1.301 39.522 38.000 0.369 0.000 1.242 16 I HN -0.019 nan 8.210 nan 0.000 0.439 17 S N 3.680 119.465 115.700 0.142 0.000 2.600 17 S HA 0.101 4.409 4.470 -0.270 0.000 0.265 17 S C 1.408 176.079 174.600 0.118 0.000 1.325 17 S CA 0.138 58.392 58.200 0.090 0.000 1.002 17 S CB 1.410 64.655 63.200 0.075 0.000 0.921 17 S HN 0.666 nan 8.310 nan 0.000 0.554 18 S N 0.227 115.985 115.700 0.096 0.000 2.359 18 S HA -0.264 4.044 4.470 -0.270 0.000 0.224 18 S C 1.880 176.578 174.600 0.164 0.000 1.035 18 S CA 1.934 60.196 58.200 0.103 0.000 1.018 18 S CB -1.035 62.207 63.200 0.070 0.000 0.876 18 S HN 0.943 nan 8.310 nan 0.000 0.448 19 H N 0.773 119.882 119.070 0.064 0.000 2.319 19 H HA -0.012 4.385 4.556 -0.266 0.000 0.299 19 H C 1.953 177.355 175.328 0.123 0.000 1.092 19 H CA 1.958 58.052 56.048 0.076 0.000 1.302 19 H CB -0.737 29.057 29.762 0.053 0.000 1.373 19 H HN 0.401 nan 8.280 nan 0.000 0.497 20 L N -0.271 120.993 121.223 0.069 0.000 2.056 20 L HA -0.048 4.130 4.340 -0.270 0.000 0.207 20 L C 2.263 179.269 176.870 0.227 0.000 1.078 20 L CA 1.450 56.337 54.840 0.079 0.000 0.749 20 L CB -1.064 41.089 42.059 0.157 0.000 0.901 20 L HN 0.393 nan 8.230 nan 0.000 0.433 21 L N -0.114 121.251 121.223 0.237 0.000 2.046 21 L HA -0.214 3.964 4.340 -0.270 0.000 0.208 21 L C 2.151 179.157 176.870 0.227 0.000 1.077 21 L CA 2.268 57.258 54.840 0.251 0.000 0.747 21 L CB -0.967 41.170 42.059 0.129 0.000 0.896 21 L HN 0.543 nan 8.230 nan 0.000 0.432 22 D N -1.019 119.485 120.400 0.174 0.000 2.084 22 D HA -0.265 4.213 4.640 -0.270 0.000 0.194 22 D C 2.300 178.706 176.300 0.177 0.000 0.990 22 D CA 1.192 55.292 54.000 0.167 0.000 0.826 22 D CB -0.067 40.821 40.800 0.146 0.000 0.971 22 D HN 0.118 nan 8.370 nan 0.000 0.453 23 R N -0.522 120.057 120.500 0.131 0.000 2.096 23 R HA -0.099 4.079 4.340 -0.270 0.000 0.235 23 R C 2.306 178.798 176.300 0.320 0.000 1.127 23 R CA 1.929 58.102 56.100 0.121 0.000 0.968 23 R CB -0.939 29.345 30.300 -0.027 0.000 0.861 23 R HN 0.507 nan 8.270 nan 0.000 0.440 24 H N -2.066 117.197 119.070 0.322 0.000 2.357 24 H HA -0.148 4.240 4.556 -0.280 0.000 0.301 24 H C 1.443 177.113 175.328 0.569 0.000 1.082 24 H CA 1.487 57.822 56.048 0.477 0.000 1.342 24 H CB 0.035 30.175 29.762 0.629 0.000 1.389 24 H HN 0.301 nan 8.280 nan 0.000 0.511 25 Y N 1.108 121.672 120.300 0.441 0.000 2.177 25 Y HA -0.044 4.337 4.550 -0.281 0.000 0.291 25 Y C 1.975 177.954 175.900 0.132 0.000 1.117 25 Y CA 1.200 59.457 58.100 0.263 0.000 1.114 25 Y CB -0.228 38.137 38.460 -0.157 0.000 1.017 25 Y HN 0.174 nan 8.280 nan 0.000 0.505 26 N N 0.131 118.830 118.700 -0.001 0.000 2.463 26 N HA 0.016 4.594 4.740 -0.270 0.000 0.181 26 N C 1.477 176.926 175.510 -0.102 0.000 1.078 26 N CA 0.934 53.890 53.050 -0.156 0.000 0.902 26 N CB 0.068 38.520 38.487 -0.058 0.000 0.970 26 N HN 0.549 nan 8.380 nan 0.000 0.451 27 G N 0.271 109.054 108.800 -0.029 0.000 2.726 27 G HA2 -0.049 3.749 3.960 -0.270 0.000 0.221 27 G HA3 -0.049 3.749 3.960 -0.270 0.000 0.221 27 G C 1.217 175.987 174.900 -0.217 0.000 1.327 27 G CA 0.027 45.048 45.100 -0.133 0.000 0.884 27 G HN 0.246 nan 8.290 nan 0.000 0.581 28 H N -0.354 118.631 119.070 -0.142 0.000 2.299 28 H HA -0.064 4.335 4.556 -0.262 0.000 0.302 28 H C 2.228 177.396 175.328 -0.266 0.000 1.078 28 H CA 1.674 57.524 56.048 -0.330 0.000 1.323 28 H CB -0.391 29.128 29.762 -0.405 0.000 1.381 28 H HN 0.486 nan 8.280 nan 0.000 0.498 29 H N 1.036 120.100 119.070 -0.009 0.000 2.321 29 H HA -0.094 4.322 4.556 -0.233 0.000 0.300 29 H C 2.578 177.883 175.328 -0.037 0.000 1.087 29 H CA 1.011 57.066 56.048 0.012 0.000 1.319 29 H CB 0.306 30.185 29.762 0.196 0.000 1.379 29 H HN 0.105 nan 8.280 nan 0.000 0.501 30 K N -0.072 120.268 120.400 -0.099 0.000 2.063 30 K HA -0.144 4.014 4.320 -0.270 0.000 0.208 30 K C 1.967 178.500 176.600 -0.111 0.000 1.048 30 K CA 1.923 58.099 56.287 -0.185 0.000 0.928 30 K CB -0.091 32.268 32.500 -0.234 0.000 0.713 30 K HN 0.297 nan 8.250 nan 0.000 0.442 31 T N 0.434 114.883 114.554 -0.175 0.000 2.788 31 T HA -0.133 4.055 4.350 -0.270 0.000 0.268 31 T C 1.537 176.144 174.700 -0.155 0.000 1.044 31 T CA 1.308 63.278 62.100 -0.216 0.000 1.139 31 T CB -0.352 68.311 68.868 -0.342 0.000 0.867 31 T HN 0.242 nan 8.240 nan 0.000 0.454 32 Y N 1.190 121.467 120.300 -0.039 0.000 2.165 32 Y HA -0.116 4.279 4.550 -0.258 0.000 0.286 32 Y C 2.595 178.490 175.900 -0.008 0.000 1.155 32 Y CA 0.085 58.171 58.100 -0.023 0.000 1.164 32 Y CB -1.183 37.270 38.460 -0.012 0.000 0.978 32 Y HN 0.015 nan 8.280 nan 0.000 0.513 33 V N 0.145 120.164 119.914 0.176 0.000 2.295 33 V HA -0.310 3.648 4.120 -0.270 0.000 0.246 33 V C 2.097 178.255 176.094 0.107 0.000 1.049 33 V CA 2.252 64.626 62.300 0.124 0.000 1.024 33 V CB -0.695 31.175 31.823 0.078 0.000 0.648 33 V HN 0.338 nan 8.190 nan 0.000 0.447 34 D N -0.059 120.372 120.400 0.052 0.000 2.092 34 D HA -0.159 4.318 4.640 -0.270 0.000 0.193 34 D C 2.032 178.367 176.300 0.058 0.000 0.994 34 D CA 1.646 55.670 54.000 0.040 0.000 0.828 34 D CB -0.151 40.643 40.800 -0.010 0.000 0.963 34 D HN 0.184 nan 8.370 nan 0.000 0.450 35 V N 0.376 120.317 119.914 0.045 0.000 2.332 35 V HA -0.209 3.749 4.120 -0.270 0.000 0.248 35 V C 2.530 178.671 176.094 0.079 0.000 1.055 35 V CA 1.524 63.857 62.300 0.054 0.000 1.038 35 V CB -0.609 31.243 31.823 0.048 0.000 0.651 35 V HN 0.289 nan 8.190 nan 0.000 0.450 36 L N 0.782 122.051 121.223 0.077 0.000 2.012 36 L HA -0.167 4.011 4.340 -0.270 0.000 0.210 36 L C 2.258 179.241 176.870 0.188 0.000 1.073 36 L CA 1.953 56.822 54.840 0.048 0.000 0.748 36 L CB -1.000 40.968 42.059 -0.151 0.000 0.891 36 L HN 0.315 nan 8.230 nan 0.000 0.431 37 N N 0.062 118.920 118.700 0.263 0.000 2.094 37 N HA -0.227 4.351 4.740 -0.270 0.000 0.191 37 N C 1.786 177.400 175.510 0.173 0.000 1.023 37 N CA 1.649 54.864 53.050 0.276 0.000 0.857 37 N CB -0.203 38.402 38.487 0.197 0.000 1.013 37 N HN 0.480 nan 8.380 nan 0.000 0.426 38 K N 0.495 120.969 120.400 0.123 0.000 2.057 38 K HA 0.030 4.188 4.320 -0.270 0.000 0.206 38 K C 2.144 178.805 176.600 0.103 0.000 1.050 38 K CA 0.651 56.993 56.287 0.092 0.000 0.935 38 K CB -0.108 32.431 32.500 0.065 0.000 0.715 38 K HN 0.138 nan 8.250 nan 0.000 0.439 39 L N 0.922 122.214 121.223 0.115 0.000 2.109 39 L HA -0.114 4.064 4.340 -0.270 0.000 0.207 39 L C 2.288 179.254 176.870 0.160 0.000 1.086 39 L CA 0.662 55.575 54.840 0.121 0.000 0.760 39 L CB -0.525 41.599 42.059 0.108 0.000 0.910 39 L HN 0.073 nan 8.230 nan 0.000 0.437 40 V N -3.231 116.809 119.914 0.211 0.000 3.305 40 V HA 0.032 3.990 4.120 -0.270 0.000 0.269 40 V C 1.199 177.412 176.094 0.198 0.000 1.157 40 V CA -0.161 62.306 62.300 0.279 0.000 1.157 40 V CB -0.775 31.299 31.823 0.419 0.000 0.772 40 V HN 0.035 nan 8.190 nan 0.000 0.498 41 V N 2.775 122.774 119.914 0.142 0.000 2.557 41 V HA 0.470 4.428 4.120 -0.270 0.000 0.301 41 V C 1.700 177.840 176.094 0.076 0.000 1.026 41 V CA 1.378 63.735 62.300 0.095 0.000 1.137 41 V CB -0.343 31.524 31.823 0.073 0.000 0.917 41 V HN 0.963 nan 8.190 nan 0.000 0.484 42 G N 3.638 112.471 108.800 0.054 0.000 2.159 42 G HA2 -0.235 3.563 3.960 -0.270 0.000 0.256 42 G HA3 -0.235 3.563 3.960 -0.270 0.000 0.256 42 G C 0.301 175.212 174.900 0.019 0.000 0.977 42 G CA 0.452 45.571 45.100 0.032 0.000 0.652 42 G HN 1.188 nan 8.290 nan 0.000 0.531 43 T N -2.683 111.889 114.554 0.030 0.000 2.938 43 T HA 0.640 4.827 4.350 -0.270 0.000 0.285 43 T C 1.367 175.994 174.700 -0.123 0.000 1.028 43 T CA 0.393 62.473 62.100 -0.034 0.000 1.005 43 T CB 1.626 70.519 68.868 0.043 0.000 1.157 43 T HN 0.524 nan 8.240 nan 0.000 0.550 44 E N -0.042 119.951 120.200 -0.344 0.000 2.333 44 E HA -0.114 4.074 4.350 -0.270 0.000 0.198 44 E C 0.601 177.006 176.600 -0.325 0.000 1.007 44 E CA 1.090 57.251 56.400 -0.399 0.000 0.845 44 E CB -0.589 28.780 29.700 -0.552 0.000 0.766 44 E HN 0.675 nan 8.360 nan 0.000 0.507 45 F N 1.492 121.502 119.950 0.100 0.000 2.776 45 F HA 0.239 4.609 4.527 -0.262 0.000 0.300 45 F C 1.012 176.903 175.800 0.152 0.000 1.116 45 F CA -0.421 57.669 58.000 0.151 0.000 1.375 45 F CB -0.191 38.929 39.000 0.199 0.000 1.109 45 F HN -0.048 nan 8.300 nan 0.000 0.585 46 E N 0.584 120.912 120.200 0.213 0.000 2.452 46 E HA 0.273 4.461 4.350 -0.270 0.000 0.261 46 E C 1.357 177.993 176.600 0.059 0.000 0.987 46 E CA 0.887 57.364 56.400 0.129 0.000 0.926 46 E CB 0.201 29.948 29.700 0.078 0.000 0.934 46 E HN 0.469 nan 8.360 nan 0.000 0.452 47 G N 3.594 112.387 108.800 -0.013 0.000 2.184 47 G HA2 -0.276 3.522 3.960 -0.270 0.000 0.264 47 G HA3 -0.276 3.522 3.960 -0.270 0.000 0.264 47 G C 0.155 175.008 174.900 -0.079 0.000 0.975 47 G CA 0.321 45.387 45.100 -0.056 0.000 0.642 47 G HN 0.438 nan 8.290 nan 0.000 0.536 48 L N 0.154 121.333 121.223 -0.074 0.000 2.421 48 L HA 0.693 4.871 4.340 -0.270 0.000 0.263 48 L C 1.284 177.958 176.870 -0.327 0.000 1.122 48 L CA -0.132 54.684 54.840 -0.040 0.000 0.804 48 L CB 1.210 43.392 42.059 0.206 0.000 1.150 48 L HN 0.226 nan 8.230 nan 0.000 0.457 49 G N -0.212 108.520 108.800 -0.112 0.000 3.016 49 G HA2 0.179 3.977 3.960 -0.270 0.000 0.270 49 G HA3 0.179 3.977 3.960 -0.270 0.000 0.270 49 G C 0.247 175.290 174.900 0.238 0.000 1.352 49 G CA -0.472 44.554 45.100 -0.124 0.000 1.060 49 G HN 0.579 nan 8.290 nan 0.000 0.538 50 N N -0.039 118.827 118.700 0.275 0.000 2.205 50 N HA -0.094 4.484 4.740 -0.270 0.000 0.186 50 N C 1.909 177.580 175.510 0.270 0.000 1.015 50 N CA 1.493 54.748 53.050 0.342 0.000 0.862 50 N CB -0.035 38.599 38.487 0.246 0.000 0.986 50 N HN 0.619 nan 8.380 nan 0.000 0.429 51 E N -0.573 119.751 120.200 0.206 0.000 2.268 51 E HA 0.025 4.213 4.350 -0.270 0.000 0.195 51 E C 1.231 177.950 176.600 0.198 0.000 0.995 51 E CA 0.715 57.224 56.400 0.182 0.000 0.836 51 E CB -0.174 29.607 29.700 0.135 0.000 0.763 51 E HN 0.127 nan 8.360 nan 0.000 0.491 52 S N 0.214 116.049 115.700 0.226 0.000 2.593 52 S HA 0.170 4.477 4.470 -0.270 0.000 0.217 52 S C 1.531 176.247 174.600 0.194 0.000 0.966 52 S CA -0.144 58.185 58.200 0.214 0.000 0.914 52 S CB -0.066 63.282 63.200 0.248 0.000 0.776 52 S HN 0.166 nan 8.310 nan 0.000 0.523 53 L N 1.266 122.625 121.223 0.227 0.000 2.013 53 L HA -0.152 4.026 4.340 -0.270 0.000 0.212 53 L C 2.757 179.667 176.870 0.065 0.000 1.073 53 L CA 1.492 56.423 54.840 0.152 0.000 0.753 53 L CB -1.108 41.101 42.059 0.249 0.000 0.890 53 L HN 0.442 nan 8.230 nan 0.000 0.432 54 G N -0.563 108.305 108.800 0.113 0.000 2.446 54 G HA2 -0.285 3.513 3.960 -0.270 0.000 0.217 54 G HA3 -0.285 3.513 3.960 -0.270 0.000 0.217 54 G C 1.161 175.994 174.900 -0.112 0.000 1.168 54 G CA 1.011 46.034 45.100 -0.129 0.000 0.771 54 G HN 0.306 nan 8.290 nan 0.000 0.551 55 D N 0.543 120.939 120.400 -0.005 0.000 2.117 55 D HA -0.069 4.409 4.640 -0.270 0.000 0.197 55 D C 2.555 178.858 176.300 0.005 0.000 0.987 55 D CA 0.526 54.539 54.000 0.022 0.000 0.829 55 D CB -0.182 40.673 40.800 0.091 0.000 0.961 55 D HN 0.387 nan 8.370 nan 0.000 0.460 56 I N 0.291 120.825 120.570 -0.060 0.000 2.252 56 I HA -0.215 3.793 4.170 -0.270 0.000 0.245 56 I C 2.422 178.392 176.117 -0.244 0.000 1.102 56 I CA 0.432 61.552 61.300 -0.300 0.000 1.385 56 I CB -0.148 37.574 38.000 -0.463 0.000 1.064 56 I HN -0.121 nan 8.210 nan 0.000 0.414 57 V N 0.614 120.436 119.914 -0.153 0.000 2.252 57 V HA -0.289 3.669 4.120 -0.270 0.000 0.249 57 V C 2.445 178.563 176.094 0.039 0.000 1.056 57 V CA 1.964 64.240 62.300 -0.039 0.000 1.022 57 V CB -0.541 31.180 31.823 -0.171 0.000 0.641 57 V HN 0.244 nan 8.190 nan 0.000 0.445 58 V N -0.623 119.260 119.914 -0.051 0.000 2.307 58 V HA -0.268 3.690 4.120 -0.270 0.000 0.245 58 V C 2.392 178.507 176.094 0.034 0.000 1.045 58 V CA 2.171 64.447 62.300 -0.040 0.000 1.024 58 V CB -0.703 31.077 31.823 -0.072 0.000 0.651 58 V HN 0.500 nan 8.190 nan 0.000 0.449 59 K N 0.228 120.671 120.400 0.071 0.000 2.057 59 K HA -0.118 4.040 4.320 -0.270 0.000 0.207 59 K C 2.301 179.013 176.600 0.186 0.000 1.049 59 K CA 1.529 57.913 56.287 0.162 0.000 0.931 59 K CB -0.467 32.225 32.500 0.321 0.000 0.714 59 K HN 0.467 nan 8.250 nan 0.000 0.440 60 A N 0.901 123.807 122.820 0.143 0.000 1.902 60 A HA -0.220 3.938 4.320 -0.270 0.000 0.217 60 A C 2.058 179.687 177.584 0.075 0.000 1.181 60 A CA 1.470 53.597 52.037 0.150 0.000 0.623 60 A CB -0.778 18.270 19.000 0.080 0.000 0.818 60 A HN 0.378 nan 8.150 nan 0.000 0.443 61 H N 0.234 119.239 119.070 -0.107 0.000 2.321 61 H HA -0.122 4.275 4.556 -0.265 0.000 0.300 61 H C 1.617 176.817 175.328 -0.213 0.000 1.087 61 H CA 1.851 57.666 56.048 -0.388 0.000 1.319 61 H CB -0.035 29.360 29.762 -0.612 0.000 1.379 61 H HN 0.389 nan 8.280 nan 0.000 0.501 62 N N 0.311 118.989 118.700 -0.036 0.000 2.289 62 N HA -0.098 4.480 4.740 -0.270 0.000 0.184 62 N C 1.886 177.359 175.510 -0.062 0.000 1.016 62 N CA 0.823 53.846 53.050 -0.044 0.000 0.872 62 N CB -0.282 38.211 38.487 0.010 0.000 0.973 62 N HN 0.193 nan 8.380 nan 0.000 0.433 63 S N -0.367 115.315 115.700 -0.030 0.000 2.515 63 S HA 0.145 4.453 4.470 -0.270 0.000 0.231 63 S C 1.415 175.984 174.600 -0.050 0.000 0.987 63 S CA 0.536 58.731 58.200 -0.008 0.000 0.936 63 S CB -0.269 62.967 63.200 0.060 0.000 0.766 63 S HN 0.648 nan 8.310 nan 0.000 0.528 64 G N 1.624 110.347 108.800 -0.129 0.000 2.556 64 G HA2 -0.398 3.400 3.960 -0.270 0.000 0.283 64 G HA3 -0.398 3.400 3.960 -0.270 0.000 0.283 64 G C 1.177 176.035 174.900 -0.071 0.000 1.177 64 G CA 0.852 45.869 45.100 -0.138 0.000 0.978 64 G HN 0.834 nan 8.290 nan 0.000 0.554 65 S N 0.487 116.165 115.700 -0.037 0.000 2.370 65 S HA 0.102 4.410 4.470 -0.270 0.000 0.226 65 S C 2.722 177.336 174.600 0.024 0.000 1.033 65 S CA 2.744 60.943 58.200 -0.003 0.000 1.011 65 S CB -0.815 62.385 63.200 0.000 0.000 0.852 65 S HN 2.168 nan 8.310 nan 0.000 0.457 66 A N 1.571 124.406 122.820 0.026 0.000 1.978 66 A HA 0.230 4.388 4.320 -0.270 0.000 0.220 66 A C 2.190 179.825 177.584 0.085 0.000 1.170 66 A CA 1.466 53.533 52.037 0.050 0.000 0.636 66 A CB -1.269 17.757 19.000 0.043 0.000 0.810 66 A HN 0.737 nan 8.150 nan 0.000 0.448 67 G N -1.842 107.009 108.800 0.085 0.000 3.277 67 G HA2 0.184 3.982 3.960 -0.270 0.000 0.243 67 G HA3 0.184 3.982 3.960 -0.270 0.000 0.243 67 G C 1.253 176.243 174.900 0.150 0.000 1.107 67 G CA 0.467 45.650 45.100 0.138 0.000 0.771 67 G HN 0.488 nan 8.290 nan 0.000 0.544 68 R N 0.477 121.051 120.500 0.124 0.000 2.075 68 R HA 0.062 4.239 4.340 -0.270 0.000 0.232 68 R C 2.713 179.149 176.300 0.226 0.000 1.126 68 R CA 1.622 57.833 56.100 0.184 0.000 0.963 68 R CB -0.168 30.204 30.300 0.121 0.000 0.858 68 R HN 0.209 nan 8.270 nan 0.000 0.435 69 A N 0.796 123.708 122.820 0.152 0.000 1.902 69 A HA -0.123 4.035 4.320 -0.270 0.000 0.217 69 A C 2.147 179.789 177.584 0.097 0.000 1.181 69 A CA 1.345 53.457 52.037 0.125 0.000 0.623 69 A CB -0.494 18.568 19.000 0.103 0.000 0.818 69 A HN 0.363 nan 8.150 nan 0.000 0.443 70 I N -1.590 119.042 120.570 0.102 0.000 2.179 70 I HA -0.237 3.771 4.170 -0.270 0.000 0.242 70 I C 2.361 178.471 176.117 -0.010 0.000 1.088 70 I CA 1.670 62.991 61.300 0.035 0.000 1.357 70 I CB -0.357 37.680 38.000 0.061 0.000 1.051 70 I HN 0.500 nan 8.210 nan 0.000 0.409 71 F N 2.488 122.410 119.950 -0.047 0.000 2.069 71 F HA -0.291 4.078 4.527 -0.264 0.000 0.298 71 F C 2.332 178.117 175.800 -0.025 0.000 1.113 71 F CA 1.868 59.842 58.000 -0.044 0.000 1.214 71 F CB -0.680 38.339 39.000 0.032 0.000 0.978 71 F HN 0.069 nan 8.300 nan 0.000 0.474 72 N N 1.166 119.673 118.700 -0.322 0.000 2.061 72 N HA -0.238 4.340 4.740 -0.270 0.000 0.193 72 N C 1.589 176.891 175.510 -0.346 0.000 1.030 72 N CA 1.781 54.602 53.050 -0.382 0.000 0.856 72 N CB -0.873 37.620 38.487 0.011 0.000 1.023 72 N HN 0.508 nan 8.380 nan 0.000 0.424 73 N N 0.737 119.330 118.700 -0.180 0.000 2.135 73 N HA -0.009 4.569 4.740 -0.270 0.000 0.186 73 N C 1.734 177.095 175.510 -0.248 0.000 1.027 73 N CA 1.033 54.005 53.050 -0.130 0.000 0.849 73 N CB -0.179 38.328 38.487 0.033 0.000 1.002 73 N HN 0.200 nan 8.380 nan 0.000 0.425 74 A N 1.529 124.180 122.820 -0.282 0.000 1.883 74 A HA -0.034 4.124 4.320 -0.270 0.000 0.217 74 A C 2.412 179.848 177.584 -0.247 0.000 1.186 74 A CA 1.965 53.823 52.037 -0.299 0.000 0.624 74 A CB -0.770 18.034 19.000 -0.327 0.000 0.822 74 A HN 0.336 nan 8.150 nan 0.000 0.444 75 A N -1.308 121.281 122.820 -0.386 0.000 1.902 75 A HA -0.170 3.988 4.320 -0.270 0.000 0.217 75 A C 2.118 179.521 177.584 -0.301 0.000 1.181 75 A CA 1.603 53.408 52.037 -0.387 0.000 0.623 75 A CB -0.471 18.070 19.000 -0.766 0.000 0.818 75 A HN 0.500 nan 8.150 nan 0.000 0.443 76 Q N -0.327 119.211 119.800 -0.436 0.000 2.170 76 Q HA -0.100 4.078 4.340 -0.270 0.000 0.203 76 Q C 2.104 177.964 176.000 -0.233 0.000 0.976 76 Q CA 1.286 56.792 55.803 -0.494 0.000 0.858 76 Q CB -0.389 27.532 28.738 -1.361 0.000 0.907 76 Q HN 0.797 nan 8.270 nan 0.000 0.433 77 I N -1.059 119.413 120.570 -0.164 0.000 2.202 77 I HA -0.250 3.758 4.170 -0.270 0.000 0.242 77 I C 2.227 178.414 176.117 0.117 0.000 1.091 77 I CA 1.111 62.457 61.300 0.077 0.000 1.368 77 I CB -0.399 37.676 38.000 0.125 0.000 1.058 77 I HN 0.241 nan 8.210 nan 0.000 0.410 78 W N 2.478 123.727 121.300 -0.084 0.000 2.335 78 W HA -0.247 4.223 4.660 -0.318 0.000 0.311 78 W C 2.453 178.917 176.519 -0.092 0.000 1.213 78 W CA 1.762 59.077 57.345 -0.051 0.000 1.274 78 W CB -0.197 29.195 29.460 -0.113 0.000 1.148 78 W HN 0.089 nan 8.180 nan 0.000 0.498 79 N N -0.644 118.106 118.700 0.084 0.000 2.120 79 N HA -0.211 4.367 4.740 -0.270 0.000 0.188 79 N C 1.292 176.475 175.510 -0.545 0.000 1.024 79 N CA 2.122 54.946 53.050 -0.376 0.000 0.852 79 N CB -1.130 36.637 38.487 -1.200 0.000 1.003 79 N HN 0.352 nan 8.380 nan 0.000 0.424 80 H N 0.604 119.433 119.070 -0.401 0.000 2.389 80 H HA -0.016 4.447 4.556 -0.154 0.000 0.299 80 H C 1.364 176.476 175.328 -0.360 0.000 1.081 80 H CA 1.308 57.079 56.048 -0.462 0.000 1.345 80 H CB -0.053 29.218 29.762 -0.818 0.000 1.393 80 H HN 0.179 nan 8.280 nan 0.000 0.520 81 D N -0.085 120.318 120.400 0.006 0.000 2.123 81 D HA -0.172 4.305 4.640 -0.270 0.000 0.196 81 D C 1.902 178.177 176.300 -0.042 0.000 0.992 81 D CA 0.912 55.006 54.000 0.157 0.000 0.833 81 D CB -0.494 40.339 40.800 0.055 0.000 0.954 81 D HN 0.248 nan 8.370 nan 0.000 0.455 82 F N 0.205 119.932 119.950 -0.371 0.000 2.186 82 F HA -0.206 4.050 4.527 -0.451 0.000 0.299 82 F C 2.236 177.933 175.800 -0.171 0.000 1.090 82 F CA 0.873 58.678 58.000 -0.325 0.000 1.307 82 F CB -0.399 38.375 39.000 -0.376 0.000 1.019 82 F HN -0.055 nan 8.300 nan 0.000 0.489 83 Y N -0.671 119.497 120.300 -0.219 0.000 2.145 83 Y HA -0.258 4.088 4.550 -0.341 0.000 0.286 83 Y C 1.935 177.707 175.900 -0.212 0.000 1.145 83 Y CA 1.729 59.683 58.100 -0.244 0.000 1.148 83 Y CB -1.188 37.036 38.460 -0.393 0.000 0.981 83 Y HN 0.145 nan 8.280 nan 0.000 0.507 84 W N 0.683 121.929 121.300 -0.089 0.000 2.363 84 W HA -0.186 4.408 4.660 -0.110 0.000 0.296 84 W C 2.346 178.704 176.519 -0.268 0.000 1.212 84 W CA 1.095 58.322 57.345 -0.197 0.000 1.260 84 W CB -0.494 28.863 29.460 -0.170 0.000 1.131 84 W HN 0.088 nan 8.180 nan 0.000 0.530 85 Q N -0.052 119.567 119.800 -0.301 0.000 2.364 85 Q HA -0.084 4.093 4.340 -0.270 0.000 0.207 85 Q C 1.809 177.268 176.000 -0.902 0.000 0.970 85 Q CA 1.154 56.507 55.803 -0.750 0.000 0.888 85 Q CB -0.296 27.630 28.738 -1.354 0.000 0.951 85 Q HN 0.129 nan 8.270 nan 0.000 0.469 86 S N 0.068 115.416 115.700 -0.587 0.000 2.603 86 S HA 0.137 4.445 4.470 -0.270 0.000 0.220 86 S C 0.415 174.893 174.600 -0.204 0.000 0.967 86 S CA 0.475 58.511 58.200 -0.273 0.000 0.920 86 S CB 0.129 63.323 63.200 -0.010 0.000 0.773 86 S HN 0.248 nan 8.310 nan 0.000 0.529 87 M N 1.094 120.575 119.600 -0.198 0.000 2.631 87 M HA 0.481 4.799 4.480 -0.270 0.000 0.288 87 M C -1.023 175.170 176.300 -0.179 0.000 1.260 87 M CA -0.756 54.389 55.300 -0.258 0.000 0.842 87 M CB 2.685 35.137 32.600 -0.247 0.000 1.743 87 M HN -0.046 nan 8.290 nan 0.000 0.461 88 K N -0.420 119.799 120.400 -0.302 0.000 2.555 88 K HA 0.733 4.891 4.320 -0.270 0.000 0.279 88 K C -3.279 173.116 176.600 -0.341 0.000 0.986 88 K CA -1.828 54.276 56.287 -0.305 0.000 0.880 88 K CB 1.471 33.915 32.500 -0.093 0.000 1.474 88 K HN 0.134 nan 8.250 nan 0.000 0.433 89 P HA 0.056 nan 4.420 nan 0.000 0.268 89 P C -0.782 176.473 177.300 -0.075 0.000 1.205 89 P CA 0.110 63.116 63.100 -0.156 0.000 0.771 89 P CB 0.182 31.823 31.700 -0.099 0.000 0.858 90 N N -0.474 118.216 118.700 -0.018 0.000 2.725 90 N HA -0.137 4.441 4.740 -0.270 0.000 0.249 90 N C 0.673 176.161 175.510 -0.037 0.000 1.103 90 N CA 1.286 54.339 53.050 0.006 0.000 0.707 90 N CB -1.432 37.065 38.487 0.016 0.000 1.043 90 N HN 0.639 nan 8.380 nan 0.000 0.553 91 G N -1.019 107.715 108.800 -0.110 0.000 2.509 91 G HA2 0.653 4.451 3.960 -0.270 0.000 0.269 91 G HA3 0.653 4.451 3.960 -0.270 0.000 0.269 91 G C 0.800 175.578 174.900 -0.202 0.000 1.416 91 G CA 0.687 45.684 45.100 -0.172 0.000 1.052 91 G HN 0.777 nan 8.290 nan 0.000 0.542 92 G N -2.125 106.497 108.800 -0.297 0.000 2.698 92 G HA2 0.460 4.258 3.960 -0.270 0.000 0.233 92 G HA3 0.460 4.258 3.960 -0.270 0.000 0.233 92 G C 0.951 175.820 174.900 -0.052 0.000 1.352 92 G CA 0.596 45.521 45.100 -0.291 0.000 0.879 92 G HN 2.843 nan 8.290 nan 0.000 0.567 93 G N -1.049 107.717 108.800 -0.056 0.000 2.632 93 G HA2 0.091 3.889 3.960 -0.270 0.000 0.224 93 G HA3 0.091 3.889 3.960 -0.270 0.000 0.224 93 G C -0.058 174.956 174.900 0.191 0.000 1.341 93 G CA 0.523 45.634 45.100 0.018 0.000 0.880 93 G HN 1.859 nan 8.290 nan 0.000 0.566 94 N N 2.374 121.107 118.700 0.054 0.000 2.508 94 N HA 0.457 5.035 4.740 -0.270 0.000 0.264 94 N C -1.923 173.368 175.510 -0.366 0.000 1.216 94 N CA -0.604 52.404 53.050 -0.069 0.000 0.943 94 N CB 0.613 39.043 38.487 -0.096 0.000 1.113 94 N HN 0.504 nan 8.380 nan 0.000 0.447 95 P HA 0.161 nan 4.420 nan 0.000 0.272 95 P C -2.381 174.504 177.300 -0.691 0.000 1.223 95 P CA -0.816 61.353 63.100 -1.551 0.000 0.784 95 P CB -0.378 30.287 31.700 -1.725 0.000 0.923 96 P HA 0.017 nan 4.420 nan 0.000 0.269 96 P C 1.200 178.363 177.300 -0.229 0.000 1.217 96 P CA 0.264 63.211 63.100 -0.255 0.000 0.783 96 P CB 0.184 31.794 31.700 -0.150 0.000 0.898 97 E N 1.858 121.969 120.200 -0.148 0.000 2.114 97 E HA -0.280 3.908 4.350 -0.270 0.000 0.199 97 E C 2.145 178.680 176.600 -0.108 0.000 1.008 97 E CA 2.993 59.324 56.400 -0.115 0.000 0.810 97 E CB -1.730 27.924 29.700 -0.078 0.000 0.739 97 E HN 0.648 nan 8.360 nan 0.000 0.456 98 K N -0.176 120.166 120.400 -0.097 0.000 2.504 98 K HA 0.434 4.592 4.320 -0.270 0.000 0.195 98 K C 2.057 178.603 176.600 -0.089 0.000 1.036 98 K CA 1.088 57.328 56.287 -0.078 0.000 0.984 98 K CB -0.349 32.116 32.500 -0.057 0.000 0.788 98 K HN 0.477 nan 8.250 nan 0.000 0.488 99 L N -1.082 120.058 121.223 -0.139 0.000 2.556 99 L HA 0.186 4.364 4.340 -0.270 0.000 0.226 99 L C 2.674 179.449 176.870 -0.158 0.000 1.089 99 L CA 0.084 54.830 54.840 -0.156 0.000 0.864 99 L CB 0.246 42.149 42.059 -0.259 0.000 1.067 99 L HN 0.372 nan 8.230 nan 0.000 0.477 100 R N 0.839 121.243 120.500 -0.161 0.000 2.094 100 R HA -0.236 3.942 4.340 -0.270 0.000 0.239 100 R C 1.879 178.148 176.300 -0.052 0.000 1.137 100 R CA 2.129 58.152 56.100 -0.129 0.000 0.943 100 R CB -0.062 30.171 30.300 -0.111 0.000 0.850 100 R HN 0.373 nan 8.270 nan 0.000 0.433 101 E N 0.064 120.245 120.200 -0.032 0.000 2.058 101 E HA -0.260 3.928 4.350 -0.270 0.000 0.194 101 E C 2.046 178.679 176.600 0.054 0.000 0.997 101 E CA 1.715 58.118 56.400 0.006 0.000 0.801 101 E CB -0.160 29.532 29.700 -0.013 0.000 0.746 101 E HN 0.384 nan 8.360 nan 0.000 0.450 102 M N 0.630 120.257 119.600 0.045 0.000 2.159 102 M HA -0.177 4.140 4.480 -0.270 0.000 0.263 102 M C 1.962 178.339 176.300 0.130 0.000 1.063 102 M CA 1.277 56.641 55.300 0.108 0.000 1.110 102 M CB 0.112 32.765 32.600 0.088 0.000 1.374 102 M HN 0.086 nan 8.290 nan 0.000 0.411 103 I N 0.233 120.858 120.570 0.091 0.000 2.179 103 I HA -0.266 3.741 4.170 -0.270 0.000 0.242 103 I C 2.101 178.346 176.117 0.214 0.000 1.088 103 I CA 1.704 63.110 61.300 0.177 0.000 1.357 103 I CB -1.278 36.733 38.000 0.018 0.000 1.051 103 I HN 0.400 nan 8.210 nan 0.000 0.409 104 E N -0.247 120.030 120.200 0.128 0.000 2.051 104 E HA -0.292 3.896 4.350 -0.270 0.000 0.192 104 E C 2.173 178.841 176.600 0.112 0.000 0.991 104 E CA 1.448 57.920 56.400 0.119 0.000 0.799 104 E CB -0.199 29.547 29.700 0.076 0.000 0.748 104 E HN 0.478 nan 8.360 nan 0.000 0.449 105 H N 0.031 119.109 119.070 0.014 0.000 2.319 105 H HA -0.069 4.324 4.556 -0.271 0.000 0.299 105 H C 1.878 177.164 175.328 -0.070 0.000 1.092 105 H CA 2.254 58.292 56.048 -0.017 0.000 1.302 105 H CB -0.057 29.696 29.762 -0.015 0.000 1.373 105 H HN -0.013 nan 8.280 nan 0.000 0.497 106 S N -1.111 114.408 115.700 -0.301 0.000 2.406 106 S HA 0.030 4.338 4.470 -0.270 0.000 0.224 106 S C 0.833 175.007 174.600 -0.710 0.000 1.030 106 S CA 0.916 58.729 58.200 -0.645 0.000 0.958 106 S CB 0.162 62.904 63.200 -0.763 0.000 0.811 106 S HN 0.419 nan 8.310 nan 0.000 0.489 107 F N 0.295 120.273 119.950 0.047 0.000 2.729 107 F HA 0.443 4.808 4.527 -0.271 0.000 0.315 107 F C 1.732 177.574 175.800 0.071 0.000 1.102 107 F CA 0.004 58.060 58.000 0.093 0.000 1.204 107 F CB 0.240 39.365 39.000 0.208 0.000 1.052 107 F HN 0.276 nan 8.300 nan 0.000 0.551 108 G N 0.751 109.643 108.800 0.153 0.000 2.498 108 G HA2 -0.266 3.532 3.960 -0.270 0.000 0.229 108 G HA3 -0.266 3.532 3.960 -0.270 0.000 0.229 108 G C 0.389 175.364 174.900 0.125 0.000 1.156 108 G CA 0.391 45.560 45.100 0.115 0.000 0.680 108 G HN 0.886 nan 8.290 nan 0.000 0.512 109 S N -2.432 113.374 115.700 0.177 0.000 2.636 109 S HA 0.599 4.906 4.470 -0.270 0.000 0.266 109 S C 0.714 175.423 174.600 0.182 0.000 1.147 109 S CA 0.387 58.671 58.200 0.140 0.000 0.815 109 S CB 1.222 64.479 63.200 0.094 0.000 1.119 109 S HN 1.106 nan 8.310 nan 0.000 0.470 110 V N 1.521 121.510 119.914 0.125 0.000 2.255 110 V HA -0.172 3.786 4.120 -0.270 0.000 0.247 110 V C 2.767 178.966 176.094 0.175 0.000 1.051 110 V CA 2.597 64.986 62.300 0.149 0.000 1.018 110 V CB -1.121 30.744 31.823 0.070 0.000 0.641 110 V HN 1.014 nan 8.190 nan 0.000 0.445 111 E N 0.233 120.496 120.200 0.106 0.000 2.118 111 E HA -0.204 3.984 4.350 -0.270 0.000 0.195 111 E C 2.270 178.909 176.600 0.065 0.000 0.992 111 E CA 1.395 57.835 56.400 0.068 0.000 0.804 111 E CB -0.474 29.253 29.700 0.044 0.000 0.741 111 E HN 0.598 nan 8.360 nan 0.000 0.458 112 G N 0.597 109.465 108.800 0.115 0.000 2.440 112 G HA2 -0.311 3.486 3.960 -0.270 0.000 0.218 112 G HA3 -0.311 3.486 3.960 -0.270 0.000 0.218 112 G C 1.327 176.286 174.900 0.098 0.000 1.154 112 G CA 0.805 45.991 45.100 0.144 0.000 0.767 112 G HN 0.411 nan 8.290 nan 0.000 0.552 113 F N 2.475 122.373 119.950 -0.087 0.000 2.075 113 F HA -0.098 4.259 4.527 -0.283 0.000 0.297 113 F C 2.389 178.056 175.800 -0.223 0.000 1.113 113 F CA 1.787 59.500 58.000 -0.478 0.000 1.218 113 F CB -0.415 38.338 39.000 -0.412 0.000 0.984 113 F HN 0.051 nan 8.300 nan 0.000 0.472 114 N N 1.153 119.637 118.700 -0.360 0.000 2.094 114 N HA -0.217 4.360 4.740 -0.270 0.000 0.191 114 N C 1.458 176.806 175.510 -0.269 0.000 1.023 114 N CA 1.595 54.417 53.050 -0.381 0.000 0.857 114 N CB -0.852 37.561 38.487 -0.123 0.000 1.013 114 N HN 0.379 nan 8.380 nan 0.000 0.426 115 N N 0.892 119.497 118.700 -0.157 0.000 2.166 115 N HA -0.052 4.526 4.740 -0.270 0.000 0.186 115 N C 1.627 177.075 175.510 -0.103 0.000 1.019 115 N CA 1.181 54.175 53.050 -0.094 0.000 0.856 115 N CB -0.429 38.039 38.487 -0.032 0.000 0.993 115 N HN 0.265 nan 8.380 nan 0.000 0.426 116 A N 0.167 122.907 122.820 -0.132 0.000 1.897 116 A HA -0.046 4.112 4.320 -0.270 0.000 0.215 116 A C 2.126 179.632 177.584 -0.130 0.000 1.181 116 A CA 0.705 52.697 52.037 -0.076 0.000 0.620 116 A CB -0.915 18.091 19.000 0.009 0.000 0.821 116 A HN 0.245 nan 8.150 nan 0.000 0.443 117 F N 1.220 120.898 119.950 -0.453 0.000 2.134 117 F HA -0.157 4.189 4.527 -0.302 0.000 0.299 117 F C 2.581 178.209 175.800 -0.287 0.000 1.097 117 F CA 2.235 59.981 58.000 -0.424 0.000 1.264 117 F CB -0.245 38.302 39.000 -0.756 0.000 1.001 117 F HN 0.213 nan 8.300 nan 0.000 0.479 118 T N -1.140 113.354 114.554 -0.100 0.000 2.777 118 T HA -0.155 4.033 4.350 -0.270 0.000 0.266 118 T C 1.881 176.499 174.700 -0.136 0.000 1.040 118 T CA 1.874 63.907 62.100 -0.113 0.000 1.141 118 T CB -0.587 68.228 68.868 -0.089 0.000 0.868 118 T HN 0.243 nan 8.240 nan 0.000 0.444 119 T N 1.554 116.041 114.554 -0.112 0.000 2.720 119 T HA -0.122 4.066 4.350 -0.270 0.000 0.268 119 T C 2.312 176.949 174.700 -0.105 0.000 1.037 119 T CA 1.533 63.581 62.100 -0.087 0.000 1.144 119 T CB -0.450 68.385 68.868 -0.054 0.000 0.864 119 T HN 0.390 nan 8.240 nan 0.000 0.444 120 S N 0.456 116.066 115.700 -0.150 0.000 2.368 120 S HA -0.016 4.292 4.470 -0.270 0.000 0.224 120 S C 2.368 176.847 174.600 -0.201 0.000 1.029 120 S CA 1.588 59.691 58.200 -0.162 0.000 0.988 120 S CB -0.767 62.311 63.200 -0.203 0.000 0.838 120 S HN 0.576 nan 8.310 nan 0.000 0.462 121 G N 1.297 109.926 108.800 -0.285 0.000 2.402 121 G HA2 -0.037 3.761 3.960 -0.270 0.000 0.216 121 G HA3 -0.037 3.761 3.960 -0.270 0.000 0.216 121 G C 1.353 176.156 174.900 -0.161 0.000 1.162 121 G CA 0.720 45.660 45.100 -0.267 0.000 0.777 121 G HN 0.533 nan 8.290 nan 0.000 0.539 122 L N 0.735 121.881 121.223 -0.128 0.000 2.395 122 L HA 0.158 4.336 4.340 -0.270 0.000 0.218 122 L C 2.853 179.700 176.870 -0.038 0.000 1.130 122 L CA 0.561 55.354 54.840 -0.078 0.000 0.826 122 L CB -0.101 41.915 42.059 -0.071 0.000 0.941 122 L HN 0.303 nan 8.230 nan 0.000 0.451 123 G N -1.210 107.561 108.800 -0.048 0.000 2.683 123 G HA2 -0.134 3.664 3.960 -0.270 0.000 0.213 123 G HA3 -0.134 3.664 3.960 -0.270 0.000 0.213 123 G C 0.771 175.680 174.900 0.014 0.000 1.142 123 G CA -0.182 44.907 45.100 -0.019 0.000 0.793 123 G HN 0.170 nan 8.290 nan 0.000 0.534 124 Q N 0.703 120.499 119.800 -0.006 0.000 2.369 124 Q HA 0.348 4.526 4.340 -0.270 0.000 0.247 124 Q C -1.050 174.978 176.000 0.047 0.000 1.083 124 Q CA -0.959 54.849 55.803 0.010 0.000 0.905 124 Q CB -0.199 28.511 28.738 -0.046 0.000 1.305 124 Q HN 0.137 nan 8.270 nan 0.000 0.465 125 F N 4.283 124.187 119.950 -0.077 0.000 2.427 125 F HA 0.544 4.909 4.527 -0.269 0.000 0.352 125 F C 1.094 176.826 175.800 -0.115 0.000 1.100 125 F CA 1.217 59.169 58.000 -0.080 0.000 1.191 125 F CB 0.263 39.228 39.000 -0.059 0.000 1.128 125 F HN 0.760 nan 8.300 nan 0.000 0.533 126 G N 3.528 111.907 108.800 -0.701 0.000 2.553 126 G HA2 -0.182 3.616 3.960 -0.270 0.000 0.242 126 G HA3 -0.182 3.616 3.960 -0.270 0.000 0.242 126 G C -0.697 173.899 174.900 -0.507 0.000 1.277 126 G CA -0.388 44.325 45.100 -0.644 0.000 0.910 126 G HN 0.908 nan 8.290 nan 0.000 0.576 127 S N 0.499 115.802 115.700 -0.662 0.000 2.586 127 S HA 0.777 5.085 4.470 -0.270 0.000 0.274 127 S C 0.801 174.941 174.600 -0.767 0.000 1.281 127 S CA 0.936 58.513 58.200 -1.040 0.000 1.035 127 S CB 1.184 63.193 63.200 -1.985 0.000 0.962 127 S HN 2.268 nan 8.310 nan 0.000 0.512 128 G N 0.598 108.976 108.800 -0.703 0.000 2.360 128 G HA2 0.423 4.221 3.960 -0.270 0.000 0.276 128 G HA3 0.423 4.221 3.960 -0.270 0.000 0.276 128 G C -2.589 172.057 174.900 -0.424 0.000 1.256 128 G CA -0.889 44.071 45.100 -0.234 0.000 0.890 128 G HN 0.579 nan 8.290 nan 0.000 0.486 129 W N -0.817 120.472 121.300 -0.019 0.000 3.127 129 W HA 0.634 5.035 4.660 -0.431 0.000 0.330 129 W C -0.551 175.771 176.519 -0.329 0.000 1.187 129 W CA -0.765 56.434 57.345 -0.244 0.000 1.198 129 W CB 2.317 31.604 29.460 -0.288 0.000 1.408 129 W HN 0.320 nan 8.180 nan 0.000 0.529 130 V N 1.980 121.691 119.914 -0.339 0.000 2.435 130 V HA 0.472 4.430 4.120 -0.270 0.000 0.290 130 V C -1.168 174.673 176.094 -0.422 0.000 1.030 130 V CA -0.728 61.338 62.300 -0.390 0.000 0.881 130 V CB 0.704 32.108 31.823 -0.699 0.000 0.983 130 V HN 0.509 nan 8.190 nan 0.000 0.445 131 W N 4.494 125.848 121.300 0.091 0.000 2.702 131 W HA 0.673 5.480 4.660 0.244 0.000 0.331 131 W C -0.580 176.156 176.519 0.362 0.000 1.049 131 W CA -0.798 56.708 57.345 0.269 0.000 1.230 131 W CB 1.537 31.125 29.460 0.213 0.000 1.408 131 W HN 0.360 nan 8.180 nan 0.000 0.492 132 L N 5.719 127.378 121.223 0.727 0.000 2.281 132 L HA 0.708 4.886 4.340 -0.270 0.000 0.285 132 L C -0.230 176.978 176.870 0.564 0.000 1.074 132 L CA -0.656 54.581 54.840 0.663 0.000 0.817 132 L CB 0.196 42.622 42.059 0.611 0.000 1.168 132 L HN 0.332 nan 8.230 nan 0.000 0.434 133 V N 2.909 123.103 119.914 0.468 0.000 3.040 133 V HA 0.541 4.499 4.120 -0.270 0.000 0.312 133 V C -1.281 175.009 176.094 0.328 0.000 1.115 133 V CA -0.995 61.519 62.300 0.358 0.000 0.998 133 V CB 1.556 33.518 31.823 0.232 0.000 1.042 133 V HN 0.692 nan 8.190 nan 0.000 0.433 134 Y N 2.075 122.474 120.300 0.165 0.000 2.353 134 Y HA 0.538 4.923 4.550 -0.275 0.000 0.340 134 Y C -0.053 175.891 175.900 0.074 0.000 0.972 134 Y CA -0.485 57.684 58.100 0.115 0.000 1.157 134 Y CB 1.116 39.634 38.460 0.096 0.000 1.157 134 Y HN 0.944 nan 8.280 nan 0.000 0.495 135 D N 5.593 125.681 120.400 -0.519 0.000 2.380 135 D HA 0.074 4.552 4.640 -0.270 0.000 0.230 135 D C 0.387 176.335 176.300 -0.586 0.000 1.154 135 D CA 0.102 53.874 54.000 -0.380 0.000 0.859 135 D CB 1.022 41.682 40.800 -0.233 0.000 1.045 135 D HN 0.856 nan 8.370 nan 0.000 0.495 136 E N 1.999 122.022 120.200 -0.295 0.000 2.204 136 E HA -0.156 4.032 4.350 -0.270 0.000 0.195 136 E C 0.672 177.214 176.600 -0.097 0.000 0.990 136 E CA 0.909 57.237 56.400 -0.121 0.000 0.821 136 E CB 0.412 30.140 29.700 0.047 0.000 0.750 136 E HN 0.489 nan 8.360 nan 0.000 0.477 137 D N -0.170 120.166 120.400 -0.106 0.000 2.249 137 D HA -0.018 4.460 4.640 -0.270 0.000 0.205 137 D C 1.590 177.845 176.300 -0.075 0.000 0.962 137 D CA 0.858 54.818 54.000 -0.067 0.000 0.860 137 D CB 0.084 40.852 40.800 -0.054 0.000 0.955 137 D HN 0.147 nan 8.370 nan 0.000 0.505 138 A N 0.245 122.990 122.820 -0.125 0.000 2.132 138 A HA 0.053 4.211 4.320 -0.270 0.000 0.213 138 A C 0.832 178.365 177.584 -0.086 0.000 1.154 138 A CA 0.173 52.146 52.037 -0.106 0.000 0.753 138 A CB -0.007 18.914 19.000 -0.132 0.000 0.826 138 A HN 0.038 nan 8.150 nan 0.000 0.469 139 K N -1.606 118.703 120.400 -0.152 0.000 3.148 139 K HA -0.144 4.014 4.320 -0.270 0.000 0.267 139 K C -0.208 176.411 176.600 0.031 0.000 0.996 139 K CA 0.835 57.095 56.287 -0.044 0.000 0.737 139 K CB -1.968 30.593 32.500 0.101 0.000 1.308 139 K HN 1.100 nan 8.250 nan 0.000 0.470 140 A N -0.330 122.359 122.820 -0.219 0.000 2.610 140 A HA 0.690 4.848 4.320 -0.270 0.000 0.291 140 A C -0.822 176.682 177.584 -0.134 0.000 1.086 140 A CA -1.025 50.978 52.037 -0.055 0.000 0.677 140 A CB 1.033 19.938 19.000 -0.159 0.000 1.278 140 A HN 0.105 nan 8.150 nan 0.000 0.414 141 L N 1.249 122.477 121.223 0.010 0.000 2.439 141 L HA 0.403 4.581 4.340 -0.270 0.000 0.269 141 L C 0.169 177.029 176.870 -0.018 0.000 1.179 141 L CA -0.205 54.705 54.840 0.116 0.000 0.828 141 L CB 0.396 42.630 42.059 0.293 0.000 1.106 141 L HN 0.541 nan 8.230 nan 0.000 0.467 142 K N 1.694 122.238 120.400 0.240 0.000 2.482 142 K HA 0.580 4.738 4.320 -0.270 0.000 0.257 142 K C -1.317 175.605 176.600 0.537 0.000 0.969 142 K CA -0.740 55.731 56.287 0.306 0.000 0.842 142 K CB 2.621 35.202 32.500 0.135 0.000 1.359 142 K HN 0.185 nan 8.250 nan 0.000 0.441 143 V N 1.948 122.183 119.914 0.536 0.000 2.398 143 V HA 0.474 4.432 4.120 -0.270 0.000 0.286 143 V C -0.099 176.140 176.094 0.242 0.000 1.026 143 V CA -0.827 61.710 62.300 0.396 0.000 0.868 143 V CB 1.477 33.484 31.823 0.308 0.000 0.982 143 V HN 0.577 nan 8.190 nan 0.000 0.443 144 V N 2.124 122.183 119.914 0.241 0.000 3.040 144 V HA 0.976 4.934 4.120 -0.270 0.000 0.312 144 V C -0.233 176.003 176.094 0.236 0.000 1.115 144 V CA -0.608 61.805 62.300 0.188 0.000 0.998 144 V CB 2.172 34.086 31.823 0.152 0.000 1.042 144 V HN 0.873 nan 8.190 nan 0.000 0.433 145 S N 1.206 117.012 115.700 0.177 0.000 2.607 145 S HA 0.930 5.238 4.470 -0.270 0.000 0.303 145 S C -0.157 174.602 174.600 0.264 0.000 1.086 145 S CA -0.074 58.257 58.200 0.219 0.000 0.995 145 S CB 1.768 65.005 63.200 0.062 0.000 1.084 145 S HN 1.771 nan 8.310 nan 0.000 0.507 146 T N -1.586 113.194 114.554 0.376 0.000 2.916 146 T HA 0.823 5.011 4.350 -0.270 0.000 0.292 146 T C -0.213 174.656 174.700 0.282 0.000 1.055 146 T CA -0.856 61.440 62.100 0.326 0.000 1.009 146 T CB 1.278 70.397 68.868 0.419 0.000 1.118 146 T HN 1.181 nan 8.240 nan 0.000 0.497 147 A N 2.415 125.359 122.820 0.207 0.000 2.327 147 A HA 0.687 4.845 4.320 -0.270 0.000 0.283 147 A C 0.930 178.658 177.584 0.240 0.000 1.127 147 A CA -0.443 51.677 52.037 0.139 0.000 0.810 147 A CB -0.530 18.520 19.000 0.084 0.000 1.066 147 A HN 1.035 nan 8.150 nan 0.000 0.492 148 N N 0.126 118.909 118.700 0.138 0.000 1.911 148 N HA -0.331 4.247 4.740 -0.270 0.000 0.160 148 N C 1.061 177.014 175.510 0.737 0.000 0.585 148 N CA 2.931 56.161 53.050 0.300 0.000 1.293 148 N CB -1.403 37.214 38.487 0.216 0.000 1.355 148 N HN 1.316 nan 8.380 nan 0.000 0.425 149 A N 0.629 123.751 122.820 0.504 0.000 2.390 149 A HA 0.222 4.379 4.320 -0.270 0.000 0.232 149 A C -0.275 177.423 177.584 0.189 0.000 1.233 149 A CA 0.029 52.241 52.037 0.293 0.000 0.907 149 A CB 0.148 19.067 19.000 -0.135 0.000 0.967 149 A HN 0.486 nan 8.150 nan 0.000 0.512 150 D N 1.561 122.165 120.400 0.340 0.000 2.423 150 D HA 0.378 4.856 4.640 -0.270 0.000 0.238 150 D C 0.595 176.945 176.300 0.083 0.000 1.142 150 D CA 1.158 55.297 54.000 0.231 0.000 0.884 150 D CB 0.954 41.865 40.800 0.186 0.000 1.199 150 D HN 0.424 nan 8.370 nan 0.000 0.438 151 S N 0.025 115.601 115.700 -0.207 0.000 2.656 151 S HA 0.508 4.816 4.470 -0.270 0.000 0.273 151 S C -2.553 171.579 174.600 -0.779 0.000 1.168 151 S CA -1.125 56.675 58.200 -0.668 0.000 0.817 151 S CB 1.862 64.607 63.200 -0.758 0.000 1.146 151 S HN -0.010 nan 8.310 nan 0.000 0.475 152 P HA 0.076 nan 4.420 nan 0.000 0.223 152 P C 1.281 178.248 177.300 -0.556 0.000 1.144 152 P CA 0.727 63.409 63.100 -0.697 0.000 0.783 152 P CB -0.130 31.171 31.700 -0.665 0.000 0.771 153 L N -1.540 119.273 121.223 -0.684 0.000 2.261 153 L HA -0.152 4.026 4.340 -0.270 0.000 0.216 153 L C 1.994 178.618 176.870 -0.410 0.000 1.114 153 L CA 1.131 55.626 54.840 -0.576 0.000 0.777 153 L CB -0.729 40.871 42.059 -0.765 0.000 0.910 153 L HN 0.060 nan 8.230 nan 0.000 0.440 154 L N -1.265 119.713 121.223 -0.410 0.000 2.492 154 L HA 0.029 4.207 4.340 -0.270 0.000 0.223 154 L C 0.347 177.058 176.870 -0.264 0.000 1.132 154 L CA 0.320 54.943 54.840 -0.363 0.000 0.850 154 L CB -0.289 41.498 42.059 -0.454 0.000 0.966 154 L HN 0.106 nan 8.230 nan 0.000 0.454 155 T N 0.563 114.968 114.554 -0.248 0.000 2.786 155 T HA 0.433 4.621 4.350 -0.270 0.000 0.283 155 T C 0.209 174.821 174.700 -0.146 0.000 0.992 155 T CA -0.346 61.647 62.100 -0.178 0.000 0.954 155 T CB 1.571 70.336 68.868 -0.172 0.000 0.934 155 T HN 0.226 nan 8.240 nan 0.000 0.440 156 Q N 1.067 120.803 119.800 -0.108 0.000 2.364 156 Q HA 0.499 4.677 4.340 -0.270 0.000 0.267 156 Q C 1.325 177.284 176.000 -0.067 0.000 0.999 156 Q CA 0.027 55.781 55.803 -0.080 0.000 0.886 156 Q CB -0.362 28.340 28.738 -0.060 0.000 1.243 156 Q HN 1.710 nan 8.270 nan 0.000 0.415 157 G N 0.266 109.037 108.800 -0.048 0.000 2.147 157 G HA2 -0.218 3.580 3.960 -0.270 0.000 0.244 157 G HA3 -0.218 3.580 3.960 -0.270 0.000 0.244 157 G C 0.110 174.988 174.900 -0.037 0.000 1.005 157 G CA 0.492 45.574 45.100 -0.031 0.000 0.713 157 G HN 1.083 nan 8.290 nan 0.000 0.515 158 Q N -0.544 119.229 119.800 -0.045 0.000 2.414 158 Q HA 0.585 4.763 4.340 -0.270 0.000 0.256 158 Q C -0.802 175.186 176.000 -0.020 0.000 0.974 158 Q CA -0.973 54.804 55.803 -0.043 0.000 0.723 158 Q CB 1.043 29.726 28.738 -0.092 0.000 1.281 158 Q HN 0.429 nan 8.270 nan 0.000 0.470 159 L N 6.509 127.781 121.223 0.082 0.000 2.260 159 L HA 0.565 4.743 4.340 -0.270 0.000 0.289 159 L C -2.430 174.539 176.870 0.165 0.000 1.057 159 L CA -1.625 53.284 54.840 0.116 0.000 0.811 159 L CB 0.797 42.969 42.059 0.187 0.000 1.184 159 L HN 0.398 nan 8.230 nan 0.000 0.429 160 P HA 0.142 nan 4.420 nan 0.000 0.275 160 P C -0.115 177.516 177.300 0.552 0.000 1.227 160 P CA -0.073 63.194 63.100 0.278 0.000 0.781 160 P CB 1.369 33.065 31.700 -0.006 0.000 0.906 161 L N 1.020 122.641 121.223 0.663 0.000 2.624 161 L HA 0.499 4.677 4.340 -0.270 0.000 0.222 161 L C 0.968 178.151 176.870 0.523 0.000 1.046 161 L CA 0.292 55.432 54.840 0.500 0.000 0.872 161 L CB 0.146 42.406 42.059 0.334 0.000 1.190 161 L HN 0.398 nan 8.230 nan 0.000 0.487 162 A N -0.804 122.458 122.820 0.737 0.000 2.604 162 A HA 0.674 4.832 4.320 -0.270 0.000 0.295 162 A C -1.069 176.924 177.584 0.682 0.000 1.067 162 A CA -0.247 52.141 52.037 0.585 0.000 0.683 162 A CB 1.899 21.104 19.000 0.341 0.000 1.281 162 A HN -0.143 nan 8.150 nan 0.000 0.407 163 T N 0.764 115.603 114.554 0.476 0.000 2.903 163 T HA 0.686 4.874 4.350 -0.270 0.000 0.299 163 T C -1.148 173.673 174.700 0.202 0.000 1.093 163 T CA -0.378 61.795 62.100 0.122 0.000 1.002 163 T CB 1.157 69.705 68.868 -0.533 0.000 1.127 163 T HN 1.002 nan 8.240 nan 0.000 0.488 164 M N 3.899 123.441 119.600 -0.097 0.000 2.142 164 M HA 0.392 4.709 4.480 -0.270 0.000 0.299 164 M C -1.048 175.030 176.300 -0.369 0.000 0.960 164 M CA -0.715 54.384 55.300 -0.335 0.000 0.920 164 M CB 1.262 33.311 32.600 -0.917 0.000 1.541 164 M HN 0.545 nan 8.290 nan 0.000 0.429 165 D N 3.973 123.978 120.400 -0.658 0.000 2.434 165 D HA 0.106 4.584 4.640 -0.270 0.000 0.252 165 D C 0.690 176.631 176.300 -0.598 0.000 1.185 165 D CA 0.145 53.415 54.000 -1.217 0.000 0.886 165 D CB 1.081 40.853 40.800 -1.713 0.000 1.148 165 D HN 0.524 nan 8.370 nan 0.000 0.483 166 V N 1.764 121.340 119.914 -0.564 0.000 3.214 166 V HA 0.345 4.303 4.120 -0.270 0.000 0.330 166 V C 0.241 176.187 176.094 -0.247 0.000 1.403 166 V CA -0.979 61.185 62.300 -0.227 0.000 1.143 166 V CB -1.056 30.673 31.823 -0.156 0.000 1.098 166 V HN 0.284 nan 8.190 nan 0.000 0.463 167 W N 1.821 122.663 121.300 -0.764 0.000 2.231 167 W HA 0.242 4.730 4.660 -0.288 0.000 0.341 167 W C 1.627 177.644 176.519 -0.836 0.000 1.298 167 W CA 0.425 57.309 57.345 -0.768 0.000 1.266 167 W CB 0.271 29.103 29.460 -1.046 0.000 1.172 167 W HN 0.292 nan 8.180 nan 0.000 0.568 168 E N 0.818 120.718 120.200 -0.499 0.000 2.118 168 E HA -0.304 3.884 4.350 -0.270 0.000 0.195 168 E C 1.995 178.099 176.600 -0.827 0.000 0.992 168 E CA 1.712 57.649 56.400 -0.772 0.000 0.804 168 E CB -0.338 29.109 29.700 -0.421 0.000 0.741 168 E HN 0.657 nan 8.360 nan 0.000 0.458 169 H N -0.426 118.363 119.070 -0.468 0.000 2.518 169 H HA 0.102 4.492 4.556 -0.276 0.000 0.289 169 H C 1.788 176.729 175.328 -0.646 0.000 1.051 169 H CA 0.864 56.607 56.048 -0.507 0.000 1.280 169 H CB -0.054 29.315 29.762 -0.656 0.000 1.380 169 H HN 0.112 nan 8.280 nan 0.000 0.566 170 A N 1.147 123.443 122.820 -0.873 0.000 2.015 170 A HA -0.118 4.040 4.320 -0.270 0.000 0.219 170 A C 1.600 179.008 177.584 -0.294 0.000 1.163 170 A CA 1.245 52.932 52.037 -0.583 0.000 0.646 170 A CB -0.616 18.087 19.000 -0.495 0.000 0.806 170 A HN 0.753 nan 8.150 nan 0.000 0.448 171 Y N -7.212 112.868 120.300 -0.367 0.000 2.515 171 Y HA 0.364 4.743 4.550 -0.285 0.000 0.267 171 Y C 1.587 177.501 175.900 0.023 0.000 1.058 171 Y CA -0.593 57.366 58.100 -0.235 0.000 1.231 171 Y CB -0.328 37.717 38.460 -0.692 0.000 1.350 171 Y HN 0.022 nan 8.280 nan 0.000 0.554 172 Y N 1.722 121.828 120.300 -0.323 0.000 2.114 172 Y HA -0.217 4.168 4.550 -0.275 0.000 0.282 172 Y C 2.116 178.018 175.900 0.003 0.000 1.165 172 Y CA 2.317 60.339 58.100 -0.131 0.000 1.148 172 Y CB -0.233 38.095 38.460 -0.219 0.000 0.972 172 Y HN 0.220 nan 8.280 nan 0.000 0.504 173 L N -0.559 120.737 121.223 0.122 0.000 2.191 173 L HA -0.238 3.939 4.340 -0.270 0.000 0.212 173 L C 1.483 178.355 176.870 0.004 0.000 1.103 173 L CA 1.510 56.401 54.840 0.085 0.000 0.769 173 L CB -0.320 41.765 42.059 0.043 0.000 0.908 173 L HN 0.223 nan 8.230 nan 0.000 0.438 174 D N -2.067 118.298 120.400 -0.058 0.000 2.394 174 D HA -0.034 4.444 4.640 -0.270 0.000 0.226 174 D C 1.174 177.141 176.300 -0.554 0.000 0.990 174 D CA 0.983 54.792 54.000 -0.319 0.000 0.902 174 D CB 0.266 40.805 40.800 -0.436 0.000 1.038 174 D HN 0.240 nan 8.370 nan 0.000 0.499 175 Y N 0.095 120.420 120.300 0.042 0.000 2.500 175 Y HA 0.356 4.744 4.550 -0.269 0.000 0.246 175 Y C 1.085 176.915 175.900 -0.116 0.000 1.146 175 Y CA -0.339 57.772 58.100 0.020 0.000 1.230 175 Y CB 0.295 38.815 38.460 0.101 0.000 1.214 175 Y HN -0.243 nan 8.280 nan 0.000 0.526 176 L N -0.196 120.863 121.223 -0.272 0.000 6.780 176 L HA -0.509 3.669 4.340 -0.270 0.000 0.053 176 L C 1.502 177.933 176.870 -0.732 0.000 1.778 176 L CA 1.417 55.742 54.840 -0.857 0.000 1.657 176 L CB -0.762 41.057 42.059 -0.399 0.000 2.738 176 L HN 0.411 nan 8.230 nan 0.000 1.065 177 N N 1.287 119.785 118.700 -0.337 0.000 2.521 177 N HA 0.003 4.580 4.740 -0.270 0.000 0.188 177 N C 0.386 175.947 175.510 0.084 0.000 1.146 177 N CA 0.677 53.763 53.050 0.060 0.000 0.893 177 N CB -0.432 38.139 38.487 0.140 0.000 0.975 177 N HN 0.556 nan 8.380 nan 0.000 0.451 178 L N 1.317 122.562 121.223 0.036 0.000 2.423 178 L HA 0.275 4.453 4.340 -0.270 0.000 0.249 178 L C 1.922 178.721 176.870 -0.119 0.000 1.276 178 L CA -0.351 54.491 54.840 0.004 0.000 1.199 178 L CB 0.075 42.162 42.059 0.046 0.000 1.407 178 L HN 0.073 nan 8.230 nan 0.000 0.410 179 R N 1.658 122.011 120.500 -0.245 0.000 2.105 179 R HA -0.200 3.978 4.340 -0.270 0.000 0.239 179 R C 2.132 178.242 176.300 -0.316 0.000 1.135 179 R CA 1.601 57.361 56.100 -0.567 0.000 0.967 179 R CB 0.111 30.133 30.300 -0.463 0.000 0.861 179 R HN 0.487 nan 8.270 nan 0.000 0.442 180 K N 0.680 120.969 120.400 -0.184 0.000 2.063 180 K HA -0.195 3.963 4.320 -0.270 0.000 0.208 180 K C 2.019 178.529 176.600 -0.151 0.000 1.048 180 K CA 1.654 57.855 56.287 -0.143 0.000 0.928 180 K CB 0.001 32.449 32.500 -0.087 0.000 0.713 180 K HN 0.084 nan 8.250 nan 0.000 0.442 181 K N -0.377 119.946 120.400 -0.129 0.000 2.032 181 K HA -0.223 3.935 4.320 -0.270 0.000 0.209 181 K C 2.191 178.582 176.600 -0.347 0.000 1.048 181 K CA 1.812 58.023 56.287 -0.128 0.000 0.927 181 K CB -0.303 32.219 32.500 0.036 0.000 0.712 181 K HN 0.246 nan 8.250 nan 0.000 0.441 182 Y N 1.360 121.244 120.300 -0.693 0.000 2.181 182 Y HA -0.174 4.197 4.550 -0.298 0.000 0.288 182 Y C 1.704 177.396 175.900 -0.346 0.000 1.146 182 Y CA 1.372 58.989 58.100 -0.806 0.000 1.164 182 Y CB -0.212 37.828 38.460 -0.701 0.000 0.982 182 Y HN -0.010 nan 8.280 nan 0.000 0.515 183 I N 0.278 120.574 120.570 -0.457 0.000 2.226 183 I HA -0.293 3.714 4.170 -0.270 0.000 0.245 183 I C 1.924 177.916 176.117 -0.209 0.000 1.100 183 I CA 1.528 62.597 61.300 -0.385 0.000 1.374 183 I CB -0.493 37.363 38.000 -0.240 0.000 1.057 183 I HN 0.192 nan 8.210 nan 0.000 0.413 184 D N 0.687 120.979 120.400 -0.180 0.000 2.104 184 D HA -0.149 4.329 4.640 -0.270 0.000 0.194 184 D C 2.374 178.602 176.300 -0.120 0.000 0.994 184 D CA 1.197 55.125 54.000 -0.119 0.000 0.830 184 D CB -0.432 40.319 40.800 -0.081 0.000 0.959 184 D HN 0.124 nan 8.370 nan 0.000 0.452 185 V N 0.729 120.565 119.914 -0.131 0.000 2.343 185 V HA -0.224 3.734 4.120 -0.270 0.000 0.247 185 V C 2.140 178.146 176.094 -0.147 0.000 1.051 185 V CA 1.213 63.468 62.300 -0.075 0.000 1.036 185 V CB -0.553 31.282 31.823 0.021 0.000 0.654 185 V HN 0.093 nan 8.190 nan 0.000 0.451 186 F N 0.347 120.087 119.950 -0.350 0.000 2.069 186 F HA -0.229 4.137 4.527 -0.268 0.000 0.298 186 F C 2.052 177.658 175.800 -0.324 0.000 1.113 186 F CA 1.896 59.689 58.000 -0.345 0.000 1.214 186 F CB -0.175 38.555 39.000 -0.450 0.000 0.978 186 F HN 0.033 nan 8.300 nan 0.000 0.474 187 L N -0.349 120.791 121.223 -0.139 0.000 2.156 187 L HA -0.154 4.024 4.340 -0.270 0.000 0.208 187 L C 2.267 178.960 176.870 -0.295 0.000 1.095 187 L CA 1.401 56.100 54.840 -0.235 0.000 0.770 187 L CB -0.581 41.389 42.059 -0.148 0.000 0.914 187 L HN 0.175 nan 8.230 nan 0.000 0.439 188 E N -1.335 118.669 120.200 -0.326 0.000 2.112 188 E HA -0.095 4.093 4.350 -0.270 0.000 0.190 188 E C 1.270 177.368 176.600 -0.836 0.000 0.979 188 E CA 0.742 56.840 56.400 -0.503 0.000 0.814 188 E CB 0.307 29.740 29.700 -0.445 0.000 0.762 188 E HN 0.496 nan 8.360 nan 0.000 0.460 189 H N -2.111 116.688 119.070 -0.451 0.000 3.680 189 H HA 0.224 4.617 4.556 -0.273 0.000 0.260 189 H C 1.300 176.301 175.328 -0.545 0.000 1.183 189 H CA 0.111 55.799 56.048 -0.600 0.000 1.159 189 H CB 0.978 29.982 29.762 -1.263 0.000 1.567 189 H HN 0.062 nan 8.280 nan 0.000 0.648 190 L N 0.052 120.972 121.223 -0.505 0.000 2.526 190 L HA 0.129 4.307 4.340 -0.270 0.000 0.210 190 L C 0.469 176.882 176.870 -0.760 0.000 1.048 190 L CA -0.157 54.336 54.840 -0.578 0.000 0.852 190 L CB 0.368 42.084 42.059 -0.570 0.000 1.128 190 L HN -0.028 nan 8.230 nan 0.000 0.482 191 L N 2.221 122.794 121.223 -1.083 0.000 2.615 191 L HA -0.055 4.123 4.340 -0.270 0.000 0.284 191 L C 0.227 176.678 176.870 -0.697 0.000 1.237 191 L CA 0.631 54.833 54.840 -1.063 0.000 0.905 191 L CB -0.196 41.201 42.059 -1.104 0.000 1.149 191 L HN 0.113 nan 8.230 nan 0.000 0.499 192 N N 4.574 122.983 118.700 -0.486 0.000 2.558 192 N HA 0.076 4.654 4.740 -0.270 0.000 0.233 192 N C 0.245 175.680 175.510 -0.125 0.000 1.038 192 N CA -0.162 52.747 53.050 -0.234 0.000 0.934 192 N CB 0.086 38.503 38.487 -0.117 0.000 1.175 192 N HN 0.699 nan 8.380 nan 0.000 0.512 193 W N 1.519 122.790 121.300 -0.047 0.000 2.425 193 W HA -0.054 4.460 4.660 -0.243 0.000 0.277 193 W C 1.332 177.851 176.519 -0.000 0.000 1.231 193 W CA -0.079 57.244 57.345 -0.037 0.000 1.248 193 W CB 0.399 29.816 29.460 -0.073 0.000 1.117 193 W HN 0.445 nan 8.180 nan 0.000 0.568 194 D N -0.234 120.303 120.400 0.228 0.000 2.144 194 D HA -0.209 4.269 4.640 -0.270 0.000 0.199 194 D C 1.733 178.138 176.300 0.175 0.000 0.984 194 D CA 1.181 55.278 54.000 0.162 0.000 0.834 194 D CB -0.870 40.004 40.800 0.123 0.000 0.955 194 D HN 0.111 nan 8.370 nan 0.000 0.465 195 F N 1.806 121.765 119.950 0.016 0.000 2.084 195 F HA -0.198 4.157 4.527 -0.286 0.000 0.296 195 F C 2.271 178.085 175.800 0.025 0.000 1.111 195 F CA 0.865 58.854 58.000 -0.018 0.000 1.224 195 F CB -0.532 38.409 39.000 -0.099 0.000 0.991 195 F HN -0.231 nan 8.300 nan 0.000 0.471 196 V N 0.731 120.676 119.914 0.052 0.000 2.231 196 V HA -0.338 3.620 4.120 -0.270 0.000 0.250 196 V C 2.420 178.529 176.094 0.025 0.000 1.058 196 V CA 2.063 64.390 62.300 0.046 0.000 1.022 196 V CB -1.182 30.779 31.823 0.229 0.000 0.640 196 V HN 0.457 nan 8.190 nan 0.000 0.445 197 L N 1.346 122.618 121.223 0.082 0.000 2.012 197 L HA -0.071 4.107 4.340 -0.270 0.000 0.210 197 L C 2.395 179.255 176.870 -0.017 0.000 1.073 197 L CA 2.559 57.421 54.840 0.037 0.000 0.748 197 L CB -1.444 40.645 42.059 0.049 0.000 0.891 197 L HN 0.297 nan 8.230 nan 0.000 0.431 198 G N -0.969 107.814 108.800 -0.029 0.000 2.440 198 G HA2 -0.284 3.514 3.960 -0.270 0.000 0.218 198 G HA3 -0.284 3.514 3.960 -0.270 0.000 0.218 198 G C 1.786 176.628 174.900 -0.097 0.000 1.154 198 G CA 0.889 45.960 45.100 -0.048 0.000 0.767 198 G HN 0.414 nan 8.290 nan 0.000 0.552 199 R N -0.455 119.931 120.500 -0.190 0.000 2.090 199 R HA 0.161 4.339 4.340 -0.270 0.000 0.228 199 R C 2.615 178.869 176.300 -0.076 0.000 1.110 199 R CA 0.579 56.580 56.100 -0.164 0.000 0.973 199 R CB -0.356 29.783 30.300 -0.267 0.000 0.869 199 R HN 0.328 nan 8.270 nan 0.000 0.440 200 L N 0.576 121.759 121.223 -0.067 0.000 2.141 200 L HA -0.165 4.013 4.340 -0.270 0.000 0.209 200 L C 2.066 178.883 176.870 -0.088 0.000 1.094 200 L CA 1.379 56.168 54.840 -0.085 0.000 0.763 200 L CB -0.263 41.751 42.059 -0.074 0.000 0.908 200 L HN 0.229 nan 8.230 nan 0.000 0.437 201 E N -0.092 120.072 120.200 -0.061 0.000 2.047 201 E HA -0.198 3.990 4.350 -0.270 0.000 0.191 201 E C 1.734 178.311 176.600 -0.038 0.000 0.987 201 E CA 1.200 57.571 56.400 -0.048 0.000 0.799 201 E CB -0.032 29.649 29.700 -0.032 0.000 0.752 201 E HN 0.436 nan 8.360 nan 0.000 0.449 202 D N 0.879 121.260 120.400 -0.032 0.000 2.104 202 D HA -0.165 4.313 4.640 -0.270 0.000 0.194 202 D C 1.754 178.046 176.300 -0.014 0.000 0.994 202 D CA 1.490 55.481 54.000 -0.014 0.000 0.830 202 D CB -0.332 40.466 40.800 -0.003 0.000 0.959 202 D HN 0.173 nan 8.370 nan 0.000 0.452 203 A N -0.404 122.399 122.820 -0.027 0.000 2.209 203 A HA 0.311 4.469 4.320 -0.270 0.000 0.212 203 A C 1.858 179.410 177.584 -0.053 0.000 1.158 203 A CA 1.396 53.415 52.037 -0.030 0.000 0.742 203 A CB -0.454 18.526 19.000 -0.034 0.000 0.790 203 A HN 0.321 nan 8.150 nan 0.000 0.472 204 G N -2.090 106.674 108.800 -0.060 0.000 2.159 204 G HA2 -0.291 3.507 3.960 -0.270 0.000 0.256 204 G HA3 -0.291 3.507 3.960 -0.270 0.000 0.256 204 G C 0.906 175.749 174.900 -0.095 0.000 0.977 204 G CA 0.568 45.632 45.100 -0.060 0.000 0.652 204 G HN 0.685 nan 8.290 nan 0.000 0.531 205 V N -0.395 119.422 119.914 -0.161 0.000 2.453 205 V HA 0.263 4.221 4.120 -0.270 0.000 0.247 205 V C 1.714 177.704 176.094 -0.172 0.000 1.048 205 V CA 1.997 64.144 62.300 -0.256 0.000 1.049 205 V CB -0.210 31.288 31.823 -0.542 0.000 0.672 205 V HN 0.448 nan 8.190 nan 0.000 0.457 206 L N 0.000 121.147 121.223 -0.126 0.000 2.949 206 L HA 0.000 4.178 4.340 -0.270 0.000 0.249 206 L CA 0.000 54.790 54.840 -0.083 0.000 0.813 206 L CB 0.000 42.014 42.059 -0.074 0.000 0.961 206 L HN 0.000 nan 8.230 nan 0.000 0.502