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 3jqq_1_C DATA FIRST_RESID 4 DATA SEQUENCE NNFINLYTVK NPLKCKIVDK INLVRPNSPN EVYHLEINHN GLFKYLEGHT DATA SEQUENCE CGIIPYYNXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXRCARLY DATA SEQUENCE SISSSNNMEN LSVAIKIHKY EQTXXXXXXT NYGYCSGFIK NLKINDDIYL DATA SEQUENCE TGAHGYFNLP NDAIQKNTNF IFIATGTGIS PYISFLKKLF AYDKNNLYNR DATA SEQUENCE NSNYTGYITI YYGVYNEDSI LYLNELEYFQ KMYPNNINIH YVFSYKQNSD DATA SEQUENCE ATSFYVQDEI YKRKTEFLNL FNNYKCELYI CGKKSIRYKV MDILKSXXXX DATA SEQUENCE DEKKKKRVHV EVY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.248 175.510 -0.436 0.000 1.280 4 N CA 0.000 52.742 53.050 -0.513 0.000 0.885 4 N CB 0.000 38.289 38.487 -0.329 0.000 1.341 5 N N 0.051 118.564 118.700 -0.311 0.000 2.783 5 N HA -0.171 4.570 4.740 0.003 0.000 0.247 5 N C -0.410 175.012 175.510 -0.148 0.000 1.089 5 N CA 1.162 54.115 53.050 -0.162 0.000 0.690 5 N CB -2.637 35.794 38.487 -0.093 0.000 0.991 5 N HN 0.475 nan 8.380 nan 0.000 0.552 6 F N -0.030 119.862 119.950 -0.096 0.000 2.722 6 F HA 0.086 4.614 4.527 0.002 0.000 0.298 6 F C 1.718 177.327 175.800 -0.318 0.000 1.175 6 F CA -0.083 57.805 58.000 -0.187 0.000 1.462 6 F CB -0.012 38.897 39.000 -0.151 0.000 1.111 6 F HN 0.472 nan 8.300 nan 0.000 0.592 7 I N -0.517 119.955 120.570 -0.162 0.000 2.496 7 I HA 0.098 4.269 4.170 0.003 0.000 0.285 7 I C 0.688 176.670 176.117 -0.225 0.000 1.080 7 I CA 0.036 61.164 61.300 -0.287 0.000 1.404 7 I CB 0.367 38.194 38.000 -0.288 0.000 1.403 7 I HN 0.317 nan 8.210 nan 0.000 0.539 8 N N 3.176 121.694 118.700 -0.303 0.000 2.850 8 N HA -0.187 4.555 4.740 0.003 0.000 0.249 8 N C 0.826 176.220 175.510 -0.195 0.000 1.060 8 N CA 0.651 53.580 53.050 -0.201 0.000 0.825 8 N CB -0.907 37.525 38.487 -0.091 0.000 1.132 8 N HN 0.696 nan 8.380 nan 0.000 0.564 9 L N -0.803 120.249 121.223 -0.285 0.000 2.127 9 L HA -0.109 4.232 4.340 0.003 0.000 0.211 9 L C 0.286 176.776 176.870 -0.633 0.000 1.089 9 L CA 1.502 56.067 54.840 -0.458 0.000 0.757 9 L CB -0.237 41.471 42.059 -0.585 0.000 0.899 9 L HN 0.208 nan 8.230 nan 0.000 0.434 10 Y N -0.955 119.283 120.300 -0.104 0.000 2.409 10 Y HA 0.437 4.989 4.550 0.003 0.000 0.343 10 Y C 0.474 176.380 175.900 0.010 0.000 0.973 10 Y CA -1.010 57.081 58.100 -0.015 0.000 1.064 10 Y CB 1.818 40.314 38.460 0.060 0.000 1.207 10 Y HN -0.154 nan 8.280 nan 0.000 0.452 11 T N -2.998 111.656 114.554 0.166 0.000 2.831 11 T HA 0.355 4.706 4.350 0.003 0.000 0.287 11 T C 0.797 175.550 174.700 0.088 0.000 1.070 11 T CA -0.345 61.828 62.100 0.121 0.000 1.010 11 T CB 0.765 69.677 68.868 0.074 0.000 1.264 11 T HN 0.493 nan 8.240 nan 0.000 0.532 12 V N -0.465 119.488 119.914 0.064 0.000 2.594 12 V HA -0.050 4.072 4.120 0.003 0.000 0.253 12 V C 2.270 178.390 176.094 0.043 0.000 1.069 12 V CA 1.102 63.419 62.300 0.028 0.000 1.082 12 V CB -1.221 30.627 31.823 0.041 0.000 0.680 12 V HN 0.721 nan 8.190 nan 0.000 0.469 13 K N 0.967 121.403 120.400 0.061 0.000 2.103 13 K HA 0.002 4.323 4.320 0.003 0.000 0.204 13 K C 0.932 177.585 176.600 0.088 0.000 1.052 13 K CA 1.126 57.457 56.287 0.073 0.000 0.945 13 K CB -0.383 32.152 32.500 0.057 0.000 0.722 13 K HN 0.603 nan 8.250 nan 0.000 0.443 14 N N 0.639 119.391 118.700 0.087 0.000 2.750 14 N HA 0.164 4.905 4.740 0.003 0.000 0.253 14 N C -2.916 172.696 175.510 0.171 0.000 1.408 14 N CA -1.792 51.332 53.050 0.123 0.000 0.780 14 N CB 1.111 39.669 38.487 0.120 0.000 1.191 14 N HN -0.115 nan 8.380 nan 0.000 0.511 15 P HA 0.184 nan 4.420 nan 0.000 0.276 15 P C -0.379 176.980 177.300 0.098 0.000 1.244 15 P CA -0.719 62.414 63.100 0.054 0.000 0.801 15 P CB 1.407 32.975 31.700 -0.220 0.000 1.006 16 L N 1.985 123.149 121.223 -0.098 0.000 2.319 16 L HA 0.251 4.593 4.340 0.003 0.000 0.280 16 L C 0.599 177.346 176.870 -0.204 0.000 1.099 16 L CA -0.079 54.596 54.840 -0.276 0.000 0.828 16 L CB -0.167 41.438 42.059 -0.755 0.000 1.150 16 L HN 0.290 nan 8.230 nan 0.000 0.442 17 K N 5.213 125.501 120.400 -0.186 0.000 2.316 17 K HA 0.341 4.663 4.320 0.003 0.000 0.289 17 K C -1.141 175.257 176.600 -0.338 0.000 1.070 17 K CA -0.409 55.602 56.287 -0.459 0.000 0.928 17 K CB 0.133 32.488 32.500 -0.240 0.000 1.039 17 K HN 0.768 nan 8.250 nan 0.000 0.480 18 C N 3.053 122.116 119.300 -0.395 0.000 2.871 18 C HA 0.570 5.031 4.460 0.003 0.000 0.351 18 C C -0.608 174.250 174.990 -0.219 0.000 1.338 18 C CA -0.977 57.898 59.018 -0.238 0.000 1.686 18 C CB 1.618 29.234 27.740 -0.208 0.000 2.135 18 C HN 0.775 nan 8.230 nan 0.000 0.476 19 K N 0.693 121.002 120.400 -0.151 0.000 2.371 19 K HA 0.558 4.879 4.320 0.003 0.000 0.251 19 K C -1.081 175.447 176.600 -0.121 0.000 0.934 19 K CA -0.479 55.730 56.287 -0.130 0.000 0.798 19 K CB 1.221 33.660 32.500 -0.102 0.000 1.204 19 K HN 0.425 nan 8.250 nan 0.000 0.427 20 I N 4.079 124.573 120.570 -0.126 0.000 2.505 20 I HA -0.048 4.124 4.170 0.003 0.000 0.287 20 I C 1.194 177.250 176.117 -0.102 0.000 1.104 20 I CA 0.496 61.717 61.300 -0.131 0.000 1.387 20 I CB 0.870 38.773 38.000 -0.161 0.000 1.404 20 I HN 0.531 nan 8.210 nan 0.000 0.528 21 V N 5.214 125.077 119.914 -0.086 0.000 2.492 21 V HA 0.069 4.190 4.120 0.003 0.000 0.241 21 V C 0.638 176.704 176.094 -0.045 0.000 1.041 21 V CA 1.198 63.463 62.300 -0.058 0.000 1.057 21 V CB -0.083 31.716 31.823 -0.039 0.000 0.711 21 V HN 0.731 nan 8.190 nan 0.000 0.468 22 D N -0.902 119.474 120.400 -0.041 0.000 2.570 22 D HA 0.429 5.070 4.640 0.003 0.000 0.244 22 D C -1.115 175.165 176.300 -0.035 0.000 1.178 22 D CA -0.546 53.444 54.000 -0.016 0.000 0.881 22 D CB 2.503 43.331 40.800 0.047 0.000 1.453 22 D HN 0.084 nan 8.370 nan 0.000 0.447 23 K N 2.663 123.049 120.400 -0.025 0.000 2.637 23 K HA 0.449 4.771 4.320 0.003 0.000 0.248 23 K C -1.545 175.086 176.600 0.052 0.000 0.971 23 K CA -0.598 55.663 56.287 -0.043 0.000 0.858 23 K CB 0.827 33.215 32.500 -0.187 0.000 1.170 23 K HN 0.290 nan 8.250 nan 0.000 0.443 24 I N 2.244 122.918 120.570 0.174 0.000 2.828 24 I HA 0.262 4.433 4.170 0.003 0.000 0.302 24 I C -0.417 175.845 176.117 0.241 0.000 1.101 24 I CA -1.006 60.400 61.300 0.176 0.000 1.031 24 I CB 1.765 39.824 38.000 0.098 0.000 1.231 24 I HN 0.645 nan 8.210 nan 0.000 0.427 25 N N 4.490 123.265 118.700 0.125 0.000 2.411 25 N HA 0.258 5.000 4.740 0.003 0.000 0.259 25 N C 0.770 176.203 175.510 -0.128 0.000 1.103 25 N CA -0.052 52.941 53.050 -0.096 0.000 0.954 25 N CB 0.795 39.216 38.487 -0.111 0.000 1.085 25 N HN 0.545 nan 8.380 nan 0.000 0.485 26 L N 2.409 123.521 121.223 -0.186 0.000 2.083 26 L HA -0.075 4.267 4.340 0.003 0.000 0.209 26 L C 0.955 177.729 176.870 -0.161 0.000 1.083 26 L CA 0.695 55.414 54.840 -0.201 0.000 0.752 26 L CB -0.545 41.363 42.059 -0.251 0.000 0.899 26 L HN 0.443 nan 8.230 nan 0.000 0.433 27 V N -2.037 117.782 119.914 -0.158 0.000 2.863 27 V HA 0.441 4.562 4.120 0.003 0.000 0.307 27 V C 0.246 176.279 176.094 -0.102 0.000 1.061 27 V CA -1.154 61.075 62.300 -0.117 0.000 1.024 27 V CB 1.475 33.227 31.823 -0.117 0.000 1.049 27 V HN 0.058 nan 8.190 nan 0.000 0.471 28 R N 2.740 123.189 120.500 -0.085 0.000 2.546 28 R HA 0.469 4.810 4.340 0.003 0.000 0.266 28 R C -1.771 174.481 176.300 -0.079 0.000 1.086 28 R CA -1.726 54.328 56.100 -0.077 0.000 1.160 28 R CB 0.174 30.429 30.300 -0.074 0.000 1.138 28 R HN 0.502 nan 8.270 nan 0.000 0.567 29 P HA -0.100 nan 4.420 nan 0.000 0.218 29 P C -0.329 176.928 177.300 -0.073 0.000 1.146 29 P CA 1.430 64.490 63.100 -0.067 0.000 0.813 29 P CB 0.141 31.807 31.700 -0.056 0.000 0.778 30 N N -1.541 117.109 118.700 -0.083 0.000 2.383 30 N HA 0.029 4.771 4.740 0.003 0.000 0.192 30 N C 0.220 175.684 175.510 -0.077 0.000 1.141 30 N CA -0.147 52.851 53.050 -0.088 0.000 0.851 30 N CB 0.012 38.429 38.487 -0.116 0.000 0.976 30 N HN 0.007 nan 8.380 nan 0.000 0.465 31 S N 1.395 117.048 115.700 -0.078 0.000 2.548 31 S HA 0.183 4.654 4.470 0.003 0.000 0.277 31 S C -1.519 173.008 174.600 -0.121 0.000 1.315 31 S CA -1.515 56.640 58.200 -0.075 0.000 1.050 31 S CB 0.761 63.917 63.200 -0.073 0.000 0.918 31 S HN 0.120 nan 8.310 nan 0.000 0.497 32 P HA 0.125 nan 4.420 nan 0.000 0.249 32 P C -0.508 176.691 177.300 -0.167 0.000 1.229 32 P CA 0.095 63.061 63.100 -0.223 0.000 0.788 32 P CB 0.001 31.460 31.700 -0.401 0.000 1.072 33 N N 0.991 119.606 118.700 -0.142 0.000 2.492 33 N HA 0.182 4.923 4.740 0.003 0.000 0.289 33 N C -0.319 175.108 175.510 -0.139 0.000 1.133 33 N CA -0.211 52.765 53.050 -0.124 0.000 0.961 33 N CB 1.430 39.859 38.487 -0.096 0.000 1.186 33 N HN 0.081 nan 8.380 nan 0.000 0.493 34 E N 1.054 121.163 120.200 -0.151 0.000 2.145 34 E HA 0.425 4.776 4.350 0.003 0.000 0.262 34 E C -1.628 174.793 176.600 -0.297 0.000 0.883 34 E CA -0.567 55.696 56.400 -0.228 0.000 0.748 34 E CB 0.737 30.355 29.700 -0.136 0.000 1.140 34 E HN 0.188 nan 8.360 nan 0.000 0.417 35 V N 5.078 124.739 119.914 -0.422 0.000 2.638 35 V HA 0.382 4.503 4.120 0.003 0.000 0.306 35 V C -1.146 174.639 176.094 -0.515 0.000 1.052 35 V CA -0.809 61.286 62.300 -0.341 0.000 0.885 35 V CB 1.269 32.989 31.823 -0.171 0.000 0.999 35 V HN 0.599 nan 8.190 nan 0.000 0.424 36 Y N 2.041 122.299 120.300 -0.070 0.000 2.377 36 Y HA 0.556 5.108 4.550 0.003 0.000 0.339 36 Y C 0.166 176.035 175.900 -0.052 0.000 1.011 36 Y CA -0.567 57.490 58.100 -0.071 0.000 1.093 36 Y CB 1.592 39.989 38.460 -0.106 0.000 1.201 36 Y HN 0.795 nan 8.280 nan 0.000 0.455 37 H N 3.437 122.530 119.070 0.037 0.000 2.562 37 H HA 0.533 5.090 4.556 0.003 0.000 0.314 37 H C -1.484 173.854 175.328 0.017 0.000 1.079 37 H CA -0.399 55.653 56.048 0.007 0.000 1.349 37 H CB 0.550 30.292 29.762 -0.033 0.000 1.432 37 H HN 0.599 nan 8.280 nan 0.000 0.479 38 L N 4.916 125.878 121.223 -0.434 0.000 2.296 38 L HA 0.305 4.647 4.340 0.003 0.000 0.286 38 L C -0.048 176.550 176.870 -0.453 0.000 1.023 38 L CA -0.645 53.986 54.840 -0.348 0.000 0.812 38 L CB 1.699 43.594 42.059 -0.273 0.000 1.223 38 L HN 0.714 nan 8.230 nan 0.000 0.421 39 E N 4.353 124.408 120.200 -0.241 0.000 2.115 39 E HA 0.453 4.804 4.350 0.003 0.000 0.282 39 E C -1.104 175.430 176.600 -0.109 0.000 0.987 39 E CA -0.464 55.858 56.400 -0.130 0.000 0.797 39 E CB 1.018 30.727 29.700 0.015 0.000 1.086 39 E HN 0.460 nan 8.360 nan 0.000 0.397 40 I N 4.257 124.767 120.570 -0.100 0.000 2.362 40 I HA 0.196 4.367 4.170 0.003 0.000 0.289 40 I C -0.225 175.885 176.117 -0.011 0.000 0.994 40 I CA -1.049 60.197 61.300 -0.091 0.000 1.158 40 I CB 1.456 39.363 38.000 -0.155 0.000 1.315 40 I HN 0.470 nan 8.210 nan 0.000 0.451 41 N N 5.131 123.801 118.700 -0.051 0.000 2.408 41 N HA 0.102 4.844 4.740 0.003 0.000 0.257 41 N C 0.146 175.617 175.510 -0.064 0.000 1.064 41 N CA -0.206 52.797 53.050 -0.078 0.000 0.952 41 N CB 0.352 38.785 38.487 -0.090 0.000 1.093 41 N HN 0.583 nan 8.380 nan 0.000 0.490 42 H N 1.553 120.579 119.070 -0.073 0.000 2.512 42 H HA 0.451 5.009 4.556 0.003 0.000 0.276 42 H C -0.027 175.284 175.328 -0.028 0.000 1.126 42 H CA -0.682 55.321 56.048 -0.076 0.000 1.060 42 H CB -0.198 29.528 29.762 -0.061 0.000 1.646 42 H HN 0.451 nan 8.280 nan 0.000 0.571 43 N N 0.660 119.242 118.700 -0.197 0.000 2.713 43 N HA -0.197 4.544 4.740 0.003 0.000 0.251 43 N C 1.295 176.741 175.510 -0.108 0.000 1.117 43 N CA 1.447 54.424 53.050 -0.121 0.000 0.770 43 N CB -1.320 37.145 38.487 -0.036 0.000 1.137 43 N HN 0.961 nan 8.380 nan 0.000 0.566 44 G N -0.694 107.954 108.800 -0.253 0.000 2.148 44 G HA2 -0.321 3.641 3.960 0.003 0.000 0.254 44 G HA3 -0.321 3.641 3.960 0.003 0.000 0.254 44 G C 0.817 175.825 174.900 0.179 0.000 0.981 44 G CA 0.636 45.705 45.100 -0.052 0.000 0.670 44 G HN 0.449 nan 8.290 nan 0.000 0.528 45 L N -1.380 120.015 121.223 0.286 0.000 2.513 45 L HA 0.428 4.770 4.340 0.003 0.000 0.222 45 L C 1.218 178.278 176.870 0.317 0.000 1.096 45 L CA -0.283 54.711 54.840 0.256 0.000 0.857 45 L CB 0.173 42.353 42.059 0.202 0.000 1.026 45 L HN 0.228 nan 8.230 nan 0.000 0.469 46 F N 2.738 122.814 119.950 0.209 0.000 2.444 46 F HA 0.210 4.739 4.527 0.003 0.000 0.360 46 F C 0.508 176.308 175.800 0.001 0.000 1.106 46 F CA -0.423 57.553 58.000 -0.039 0.000 1.170 46 F CB 0.281 39.019 39.000 -0.437 0.000 1.113 46 F HN -0.205 nan 8.300 nan 0.000 0.521 47 K N 7.119 127.273 120.400 -0.410 0.000 2.156 47 K HA 0.362 4.683 4.320 0.003 0.000 0.271 47 K C -1.277 175.036 176.600 -0.478 0.000 0.995 47 K CA -0.510 55.420 56.287 -0.595 0.000 0.890 47 K CB 1.932 33.841 32.500 -0.984 0.000 1.073 47 K HN 0.730 nan 8.250 nan 0.000 0.454 48 Y N -1.029 118.995 120.300 -0.461 0.000 2.641 48 Y HA 0.502 5.054 4.550 0.003 0.000 0.333 48 Y C -1.639 174.430 175.900 0.282 0.000 1.174 48 Y CA -1.310 56.828 58.100 0.064 0.000 1.057 48 Y CB 0.799 39.362 38.460 0.172 0.000 1.322 48 Y HN 0.333 nan 8.280 nan 0.000 0.457 49 L N 1.961 123.535 121.223 0.586 0.000 2.334 49 L HA 0.541 4.882 4.340 0.003 0.000 0.270 49 L C -0.428 176.518 176.870 0.127 0.000 1.018 49 L CA -1.328 53.597 54.840 0.141 0.000 0.811 49 L CB 1.577 43.631 42.059 -0.008 0.000 1.271 49 L HN 0.639 nan 8.230 nan 0.000 0.443 50 E N 0.961 121.208 120.200 0.079 0.000 2.465 50 E HA 0.295 4.647 4.350 0.003 0.000 0.260 50 E C 0.809 177.478 176.600 0.115 0.000 0.980 50 E CA 1.302 57.777 56.400 0.126 0.000 0.927 50 E CB 0.332 30.124 29.700 0.154 0.000 0.934 50 E HN 0.765 nan 8.360 nan 0.000 0.459 51 G N 2.501 111.284 108.800 -0.029 0.000 2.284 51 G HA2 -0.262 3.700 3.960 0.003 0.000 0.216 51 G HA3 -0.262 3.700 3.960 0.003 0.000 0.216 51 G C -0.005 174.973 174.900 0.130 0.000 1.009 51 G CA -0.119 44.983 45.100 0.004 0.000 0.625 51 G HN 0.687 nan 8.290 nan 0.000 0.501 52 H N 2.028 121.200 119.070 0.170 0.000 2.771 52 H HA 0.453 5.011 4.556 0.003 0.000 0.364 52 H C 1.182 176.558 175.328 0.081 0.000 1.133 52 H CA 0.823 56.959 56.048 0.147 0.000 1.423 52 H CB 0.794 30.670 29.762 0.191 0.000 1.425 52 H HN 0.414 nan 8.280 nan 0.000 0.606 53 T N -0.085 114.609 114.554 0.233 0.000 2.934 53 T HA 0.488 4.840 4.350 0.003 0.000 0.283 53 T C 0.233 175.059 174.700 0.210 0.000 1.005 53 T CA -1.048 61.124 62.100 0.119 0.000 1.041 53 T CB 0.726 69.603 68.868 0.015 0.000 1.042 53 T HN 0.753 nan 8.240 nan 0.000 0.505 54 C N -0.123 119.258 119.300 0.135 0.000 2.595 54 C HA 0.999 5.461 4.460 0.003 0.000 0.338 54 C C 0.723 175.794 174.990 0.135 0.000 1.219 54 C CA -0.719 58.420 59.018 0.202 0.000 1.811 54 C CB 0.568 28.203 27.740 -0.175 0.000 2.313 54 C HN 1.241 nan 8.230 nan 0.000 0.499 55 G N 0.711 109.615 108.800 0.173 0.000 2.388 55 G HA2 0.674 4.636 3.960 0.003 0.000 0.330 55 G HA3 0.674 4.636 3.960 0.003 0.000 0.330 55 G C -1.039 173.896 174.900 0.059 0.000 1.142 55 G CA -0.668 44.455 45.100 0.038 0.000 0.908 55 G HN 0.877 nan 8.290 nan 0.000 0.473 56 I N 1.865 122.498 120.570 0.105 0.000 2.378 56 I HA 0.305 4.476 4.170 0.003 0.000 0.291 56 I C -0.296 175.842 176.117 0.035 0.000 0.992 56 I CA -0.643 60.710 61.300 0.088 0.000 1.154 56 I CB 2.091 40.188 38.000 0.162 0.000 1.315 56 I HN 0.230 nan 8.210 nan 0.000 0.448 57 I N 8.253 128.806 120.570 -0.027 0.000 2.287 57 I HA 0.262 4.434 4.170 0.003 0.000 0.290 57 I C -2.223 173.740 176.117 -0.258 0.000 1.069 57 I CA -1.855 59.407 61.300 -0.064 0.000 1.237 57 I CB 0.460 38.416 38.000 -0.074 0.000 1.418 57 I HN 0.188 nan 8.210 nan 0.000 0.481 58 P HA -0.014 nan 4.420 nan 0.000 0.266 58 P C -0.429 176.369 177.300 -0.837 0.000 1.195 58 P CA 0.303 62.674 63.100 -1.215 0.000 0.768 58 P CB 0.087 31.271 31.700 -0.860 0.000 0.838 59 Y N -1.493 118.146 120.300 -1.102 0.000 4.538 59 Y HA -0.300 4.251 4.550 0.003 0.000 0.225 59 Y C 0.606 176.427 175.900 -0.133 0.000 1.074 59 Y CA 0.127 58.036 58.100 -0.319 0.000 1.942 59 Y CB -2.906 35.449 38.460 -0.175 0.000 1.618 59 Y HN 0.352 nan 8.280 nan 0.000 0.642 60 Y N 3.094 123.285 120.300 -0.182 0.000 2.810 60 Y HA 0.106 4.657 4.550 0.002 0.000 0.332 60 Y C 1.016 176.780 175.900 -0.226 0.000 1.243 60 Y CA 0.518 58.470 58.100 -0.247 0.000 1.537 60 Y CB 0.106 38.286 38.460 -0.466 0.000 1.265 60 Y HN 0.349 nan 8.280 nan 0.000 0.572 99 C N 3.100 122.445 119.300 0.076 0.000 2.492 99 C HA 0.754 5.215 4.460 0.003 0.000 0.284 99 C C 0.448 175.483 174.990 0.075 0.000 1.082 99 C CA -0.887 58.158 59.018 0.045 0.000 1.555 99 C CB 0.056 27.787 27.740 -0.017 0.000 1.798 99 C HN 0.565 nan 8.230 nan 0.000 0.413 100 A N 3.749 126.584 122.820 0.025 0.000 2.340 100 A HA 0.792 5.114 4.320 0.003 0.000 0.268 100 A C 0.045 177.607 177.584 -0.037 0.000 1.100 100 A CA -0.112 51.928 52.037 0.004 0.000 0.803 100 A CB 0.577 19.563 19.000 -0.022 0.000 1.043 100 A HN 0.753 nan 8.150 nan 0.000 0.488 101 R N 0.949 121.429 120.500 -0.034 0.000 2.732 101 R HA 0.570 4.912 4.340 0.003 0.000 0.278 101 R C -1.008 175.057 176.300 -0.391 0.000 0.976 101 R CA -0.720 55.267 56.100 -0.189 0.000 0.963 101 R CB 1.011 31.247 30.300 -0.107 0.000 1.150 101 R HN 0.688 nan 8.270 nan 0.000 0.478 102 L N 2.490 123.347 121.223 -0.610 0.000 2.334 102 L HA 0.481 4.822 4.340 0.003 0.000 0.277 102 L C -0.760 175.537 176.870 -0.955 0.000 1.075 102 L CA -0.525 53.966 54.840 -0.582 0.000 0.804 102 L CB 0.569 42.366 42.059 -0.437 0.000 1.174 102 L HN 0.445 nan 8.230 nan 0.000 0.438 103 Y N 0.114 120.326 120.300 -0.147 0.000 2.433 103 Y HA 0.240 4.792 4.550 0.003 0.000 0.337 103 Y C 0.132 175.949 175.900 -0.139 0.000 1.026 103 Y CA -0.814 57.198 58.100 -0.147 0.000 1.037 103 Y CB 2.139 40.536 38.460 -0.104 0.000 1.245 103 Y HN 0.428 nan 8.280 nan 0.000 0.443 104 S N 3.553 119.247 115.700 -0.010 0.000 2.533 104 S HA 0.277 4.749 4.470 0.003 0.000 0.282 104 S C 0.025 174.592 174.600 -0.055 0.000 1.304 104 S CA -0.355 57.813 58.200 -0.054 0.000 1.063 104 S CB -0.047 63.096 63.200 -0.093 0.000 0.881 104 S HN 0.403 nan 8.310 nan 0.000 0.493 105 I N 3.318 123.832 120.570 -0.093 0.000 2.452 105 I HA 0.031 4.202 4.170 0.003 0.000 0.287 105 I C 1.259 177.289 176.117 -0.145 0.000 1.079 105 I CA -0.063 61.137 61.300 -0.167 0.000 1.387 105 I CB 0.998 38.814 38.000 -0.307 0.000 1.404 105 I HN 0.742 nan 8.210 nan 0.000 0.522 106 S N 2.671 118.291 115.700 -0.132 0.000 2.577 106 S HA 0.122 4.594 4.470 0.003 0.000 0.219 106 S C 0.514 175.015 174.600 -0.165 0.000 0.962 106 S CA -0.440 57.643 58.200 -0.195 0.000 0.921 106 S CB -0.160 62.921 63.200 -0.199 0.000 0.789 106 S HN 0.657 nan 8.310 nan 0.000 0.497 107 S N 1.427 117.103 115.700 -0.040 0.000 2.664 107 S HA 0.750 5.221 4.470 0.003 0.000 0.304 107 S C -0.077 174.626 174.600 0.171 0.000 1.099 107 S CA -0.483 57.758 58.200 0.067 0.000 1.003 107 S CB 1.457 64.736 63.200 0.132 0.000 1.092 107 S HN 0.482 nan 8.310 nan 0.000 0.525 108 S N 0.663 116.456 115.700 0.155 0.000 2.610 108 S HA 0.261 4.733 4.470 0.003 0.000 0.273 108 S C 0.690 175.365 174.600 0.124 0.000 1.274 108 S CA -0.494 57.784 58.200 0.130 0.000 1.023 108 S CB 0.356 63.607 63.200 0.085 0.000 0.962 108 S HN 0.863 nan 8.310 nan 0.000 0.523 109 N N 1.345 119.985 118.700 -0.101 0.000 2.521 109 N HA -0.143 4.599 4.740 0.003 0.000 0.188 109 N C 0.837 176.292 175.510 -0.092 0.000 1.146 109 N CA 0.585 53.434 53.050 -0.334 0.000 0.893 109 N CB -0.743 37.272 38.487 -0.786 0.000 0.975 109 N HN 0.787 nan 8.380 nan 0.000 0.451 110 N N 0.030 118.726 118.700 -0.007 0.000 2.446 110 N HA -0.046 4.695 4.740 0.003 0.000 0.179 110 N C 0.118 175.664 175.510 0.059 0.000 1.054 110 N CA 0.083 53.147 53.050 0.024 0.000 0.905 110 N CB -0.042 38.465 38.487 0.033 0.000 0.973 110 N HN 0.256 nan 8.380 nan 0.000 0.448 111 M N 1.124 120.784 119.600 0.100 0.000 2.242 111 M HA 0.064 4.546 4.480 0.003 0.000 0.344 111 M C 1.659 178.028 176.300 0.116 0.000 1.140 111 M CA -0.067 55.302 55.300 0.114 0.000 1.160 111 M CB 1.538 34.229 32.600 0.152 0.000 1.491 111 M HN 0.081 nan 8.290 nan 0.000 0.459 112 E N 1.901 122.140 120.200 0.065 0.000 2.031 112 E HA -0.139 4.213 4.350 0.003 0.000 0.193 112 E C 0.039 176.633 176.600 -0.011 0.000 0.994 112 E CA 1.045 57.450 56.400 0.008 0.000 0.800 112 E CB 0.374 30.061 29.700 -0.022 0.000 0.752 112 E HN 0.600 nan 8.360 nan 0.000 0.447 113 N N 0.597 119.327 118.700 0.049 0.000 2.495 113 N HA 0.246 4.988 4.740 0.003 0.000 0.280 113 N C -0.277 175.369 175.510 0.226 0.000 1.168 113 N CA -0.352 52.751 53.050 0.089 0.000 0.978 113 N CB 1.390 39.903 38.487 0.044 0.000 1.191 113 N HN 0.073 nan 8.380 nan 0.000 0.497 114 L N -1.450 119.917 121.223 0.240 0.000 2.332 114 L HA 0.860 5.201 4.340 0.003 0.000 0.269 114 L C 0.159 176.991 176.870 -0.062 0.000 1.016 114 L CA -0.681 54.194 54.840 0.057 0.000 0.809 114 L CB 1.352 43.281 42.059 -0.217 0.000 1.280 114 L HN 0.596 nan 8.230 nan 0.000 0.447 115 S N -0.235 115.393 115.700 -0.119 0.000 2.588 115 S HA 0.952 5.423 4.470 0.003 0.000 0.275 115 S C -0.947 173.541 174.600 -0.187 0.000 1.130 115 S CA -0.652 57.433 58.200 -0.192 0.000 0.855 115 S CB 1.679 64.805 63.200 -0.123 0.000 1.116 115 S HN 0.763 nan 8.310 nan 0.000 0.472 116 V N -0.065 119.716 119.914 -0.222 0.000 3.188 116 V HA 0.901 5.022 4.120 0.003 0.000 0.305 116 V C -0.950 175.117 176.094 -0.045 0.000 1.232 116 V CA -0.458 61.773 62.300 -0.116 0.000 1.043 116 V CB 2.284 34.002 31.823 -0.175 0.000 1.068 116 V HN 1.453 nan 8.190 nan 0.000 0.439 117 A N 3.594 126.448 122.820 0.058 0.000 2.332 117 A HA 0.882 5.204 4.320 0.003 0.000 0.300 117 A C -1.115 176.495 177.584 0.043 0.000 1.153 117 A CA -0.311 51.778 52.037 0.087 0.000 0.764 117 A CB 0.643 19.772 19.000 0.215 0.000 1.174 117 A HN 0.670 nan 8.150 nan 0.000 0.467 118 I N 2.386 122.940 120.570 -0.027 0.000 2.382 118 I HA 0.286 4.458 4.170 0.003 0.000 0.286 118 I C 0.179 176.315 176.117 0.031 0.000 1.002 118 I CA -0.558 60.718 61.300 -0.040 0.000 1.135 118 I CB 1.885 39.722 38.000 -0.272 0.000 1.288 118 I HN 0.695 nan 8.210 nan 0.000 0.448 119 K N 6.139 126.588 120.400 0.081 0.000 2.379 119 K HA 0.330 4.652 4.320 0.003 0.000 0.284 119 K C -0.657 175.933 176.600 -0.016 0.000 1.044 119 K CA -0.412 55.859 56.287 -0.028 0.000 0.974 119 K CB 0.635 33.080 32.500 -0.092 0.000 0.962 119 K HN 0.413 nan 8.250 nan 0.000 0.474 120 I N 5.676 126.236 120.570 -0.017 0.000 2.337 120 I HA 0.051 4.223 4.170 0.003 0.000 0.291 120 I C 0.257 176.411 176.117 0.062 0.000 1.046 120 I CA 0.017 61.385 61.300 0.113 0.000 1.324 120 I CB 0.549 38.656 38.000 0.179 0.000 1.409 120 I HN 0.530 nan 8.210 nan 0.000 0.494 121 H N 6.727 125.936 119.070 0.231 0.000 2.502 121 H HA 0.468 5.025 4.556 0.003 0.000 0.327 121 H C -0.294 175.171 175.328 0.229 0.000 1.099 121 H CA -0.441 55.734 56.048 0.211 0.000 1.323 121 H CB 1.210 31.098 29.762 0.211 0.000 1.450 121 H HN 0.428 nan 8.280 nan 0.000 0.502 122 K N 2.399 122.937 120.400 0.229 0.000 2.426 122 K HA 0.350 4.672 4.320 0.003 0.000 0.251 122 K C -1.356 175.332 176.600 0.147 0.000 0.941 122 K CA -0.807 55.497 56.287 0.028 0.000 0.808 122 K CB 2.519 34.946 32.500 -0.123 0.000 1.265 122 K HN 0.539 nan 8.250 nan 0.000 0.432 123 Y N -1.086 119.167 120.300 -0.077 0.000 2.562 123 Y HA 0.430 4.981 4.550 0.003 0.000 0.345 123 Y C 0.557 176.414 175.900 -0.071 0.000 1.045 123 Y CA -1.091 56.982 58.100 -0.045 0.000 1.028 123 Y CB 1.207 39.664 38.460 -0.005 0.000 1.297 123 Y HN 0.413 nan 8.280 nan 0.000 0.463 124 E N 1.155 121.389 120.200 0.057 0.000 2.006 124 E HA -0.034 4.318 4.350 0.003 0.000 0.192 124 E C -0.363 176.224 176.600 -0.022 0.000 0.993 124 E CA 1.581 57.970 56.400 -0.018 0.000 0.808 124 E CB 0.012 29.724 29.700 0.021 0.000 0.764 124 E HN 0.768 nan 8.360 nan 0.000 0.449 125 Q N -0.312 119.533 119.800 0.075 0.000 2.266 125 Q HA 0.389 4.731 4.340 0.003 0.000 0.261 125 Q C -0.435 175.679 176.000 0.191 0.000 0.985 125 Q CA -0.359 55.490 55.803 0.077 0.000 0.873 125 Q CB 1.937 30.712 28.738 0.061 0.000 1.306 125 Q HN 0.009 nan 8.270 nan 0.000 0.447 134 N N 2.504 120.773 118.700 -0.718 0.000 2.483 134 N HA 0.775 5.517 4.740 0.003 0.000 0.285 134 N C -1.381 173.619 175.510 -0.849 0.000 1.210 134 N CA -0.539 52.037 53.050 -0.790 0.000 0.931 134 N CB 0.792 38.647 38.487 -1.053 0.000 1.220 134 N HN 0.521 nan 8.380 nan 0.000 0.542 135 Y N -0.897 119.303 120.300 -0.166 0.000 2.485 135 Y HA 0.548 5.099 4.550 0.003 0.000 0.345 135 Y C 1.098 177.160 175.900 0.269 0.000 0.998 135 Y CA -1.128 57.015 58.100 0.071 0.000 1.059 135 Y CB 1.470 39.983 38.460 0.088 0.000 1.234 135 Y HN 0.578 nan 8.280 nan 0.000 0.461 136 G N 0.665 109.766 108.800 0.502 0.000 2.720 136 G HA2 -0.151 3.811 3.960 0.003 0.000 0.237 136 G HA3 -0.151 3.811 3.960 0.003 0.000 0.237 136 G C 0.301 175.453 174.900 0.421 0.000 1.239 136 G CA 0.064 45.425 45.100 0.435 0.000 0.847 136 G HN 0.823 nan 8.290 nan 0.000 0.593 137 Y N 0.562 121.013 120.300 0.252 0.000 2.036 137 Y HA -0.224 4.327 4.550 0.003 0.000 0.273 137 Y C 2.858 178.922 175.900 0.273 0.000 1.135 137 Y CA 2.053 60.306 58.100 0.254 0.000 1.106 137 Y CB -0.756 37.812 38.460 0.181 0.000 0.976 137 Y HN 0.472 nan 8.280 nan 0.000 0.483 138 C N -0.353 119.077 119.300 0.217 0.000 2.425 138 C HA -0.138 4.324 4.460 0.003 0.000 0.277 138 C C 2.958 178.050 174.990 0.170 0.000 1.280 138 C CA 1.684 60.782 59.018 0.133 0.000 1.744 138 C CB -1.564 26.339 27.740 0.272 0.000 1.989 138 C HN 0.722 nan 8.230 nan 0.000 0.491 139 S N 0.360 116.205 115.700 0.243 0.000 2.365 139 S HA -0.110 4.362 4.470 0.003 0.000 0.225 139 S C 1.959 176.608 174.600 0.082 0.000 1.039 139 S CA 1.714 60.051 58.200 0.229 0.000 1.033 139 S CB -0.761 62.667 63.200 0.379 0.000 0.887 139 S HN 0.838 nan 8.310 nan 0.000 0.447 140 G N 0.267 109.128 108.800 0.101 0.000 2.422 140 G HA2 -0.157 3.805 3.960 0.003 0.000 0.218 140 G HA3 -0.157 3.805 3.960 0.003 0.000 0.218 140 G C 1.211 176.065 174.900 -0.078 0.000 1.140 140 G CA 0.485 45.541 45.100 -0.073 0.000 0.775 140 G HN 0.503 nan 8.290 nan 0.000 0.545 141 F N 1.545 121.350 119.950 -0.241 0.000 2.102 141 F HA -0.018 4.511 4.527 0.003 0.000 0.298 141 F C 2.330 177.917 175.800 -0.354 0.000 1.105 141 F CA 0.870 58.569 58.000 -0.501 0.000 1.239 141 F CB -0.042 38.420 39.000 -0.897 0.000 0.991 141 F HN 0.002 nan 8.300 nan 0.000 0.474 142 I N 0.590 120.925 120.570 -0.390 0.000 2.315 142 I HA -0.229 3.942 4.170 0.003 0.000 0.248 142 I C 2.429 178.274 176.117 -0.453 0.000 1.117 142 I CA 1.186 62.211 61.300 -0.458 0.000 1.404 142 I CB -1.355 36.510 38.000 -0.225 0.000 1.071 142 I HN 0.169 nan 8.210 nan 0.000 0.419 143 K N 1.511 121.702 120.400 -0.348 0.000 2.097 143 K HA -0.132 4.190 4.320 0.003 0.000 0.206 143 K C 1.379 177.739 176.600 -0.399 0.000 1.049 143 K CA 1.351 57.417 56.287 -0.368 0.000 0.933 143 K CB -0.335 31.927 32.500 -0.396 0.000 0.717 143 K HN 0.486 nan 8.250 nan 0.000 0.442 144 N N 0.355 118.834 118.700 -0.369 0.000 2.398 144 N HA -0.042 4.700 4.740 0.003 0.000 0.188 144 N C -0.220 175.084 175.510 -0.345 0.000 1.122 144 N CA -0.438 52.437 53.050 -0.293 0.000 0.866 144 N CB 0.232 38.610 38.487 -0.181 0.000 0.970 144 N HN -0.051 nan 8.380 nan 0.000 0.462 145 L N 1.972 122.906 121.223 -0.482 0.000 2.410 145 L HA 0.126 4.467 4.340 0.003 0.000 0.273 145 L C -0.015 176.644 176.870 -0.353 0.000 1.152 145 L CA 0.560 55.098 54.840 -0.504 0.000 0.855 145 L CB 0.368 42.048 42.059 -0.632 0.000 1.129 145 L HN -0.086 nan 8.230 nan 0.000 0.463 146 K N 3.908 124.148 120.400 -0.267 0.000 2.166 146 K HA 0.421 4.743 4.320 0.003 0.000 0.245 146 K C -0.681 175.815 176.600 -0.172 0.000 0.967 146 K CA -1.206 54.963 56.287 -0.196 0.000 0.863 146 K CB 1.699 34.115 32.500 -0.141 0.000 1.107 146 K HN 0.326 nan 8.250 nan 0.000 0.436 147 I N 2.985 123.471 120.570 -0.140 0.000 2.741 147 I HA -0.161 4.010 4.170 0.003 0.000 0.288 147 I C 0.825 176.886 176.117 -0.094 0.000 1.192 147 I CA 1.333 62.566 61.300 -0.112 0.000 1.426 147 I CB -0.538 37.410 38.000 -0.087 0.000 1.367 147 I HN 0.770 nan 8.210 nan 0.000 0.563 148 N N 2.477 121.122 118.700 -0.093 0.000 2.984 148 N HA -0.188 4.553 4.740 0.003 0.000 0.227 148 N C -0.240 175.224 175.510 -0.076 0.000 0.903 148 N CA 0.907 53.911 53.050 -0.077 0.000 0.995 148 N CB -1.032 37.420 38.487 -0.059 0.000 1.065 148 N HN 0.635 nan 8.380 nan 0.000 0.585 149 D N 0.980 121.324 120.400 -0.094 0.000 2.368 149 D HA 0.086 4.728 4.640 0.003 0.000 0.240 149 D C 0.022 176.277 176.300 -0.075 0.000 1.169 149 D CA 0.336 54.288 54.000 -0.079 0.000 0.906 149 D CB 0.312 41.041 40.800 -0.120 0.000 1.187 149 D HN 0.154 nan 8.370 nan 0.000 0.435 150 D N 0.510 120.892 120.400 -0.030 0.000 2.339 150 D HA 0.391 5.033 4.640 0.003 0.000 0.245 150 D C 0.011 176.291 176.300 -0.034 0.000 1.115 150 D CA 0.032 53.988 54.000 -0.073 0.000 0.917 150 D CB 1.396 42.184 40.800 -0.020 0.000 1.192 150 D HN 0.224 nan 8.370 nan 0.000 0.428 151 I N 0.990 121.451 120.570 -0.182 0.000 2.692 151 I HA 0.220 4.392 4.170 0.003 0.000 0.293 151 I C -1.728 174.231 176.117 -0.264 0.000 1.200 151 I CA -0.778 60.491 61.300 -0.051 0.000 1.036 151 I CB 1.448 39.419 38.000 -0.048 0.000 1.258 151 I HN 0.174 nan 8.210 nan 0.000 0.421 152 Y N 6.865 127.136 120.300 -0.048 0.000 2.328 152 Y HA 0.568 5.120 4.550 0.002 0.000 0.337 152 Y C -0.449 175.338 175.900 -0.189 0.000 0.966 152 Y CA -0.531 57.475 58.100 -0.157 0.000 1.136 152 Y CB 1.520 39.810 38.460 -0.282 0.000 1.170 152 Y HN 0.253 nan 8.280 nan 0.000 0.470 153 L N 3.319 124.474 121.223 -0.112 0.000 2.331 153 L HA 0.596 4.938 4.340 0.003 0.000 0.275 153 L C 0.450 177.345 176.870 0.041 0.000 1.022 153 L CA -0.983 53.770 54.840 -0.146 0.000 0.812 153 L CB 1.928 43.691 42.059 -0.494 0.000 1.257 153 L HN 0.643 nan 8.230 nan 0.000 0.435 154 T N -1.279 113.379 114.554 0.173 0.000 2.847 154 T HA 0.453 4.805 4.350 0.003 0.000 0.279 154 T C 0.422 175.422 174.700 0.499 0.000 0.984 154 T CA -0.554 61.754 62.100 0.348 0.000 0.988 154 T CB 1.425 70.580 68.868 0.478 0.000 1.040 154 T HN 0.666 nan 8.240 nan 0.000 0.528 155 G N -0.063 108.876 108.800 0.232 0.000 2.406 155 G HA2 0.483 4.444 3.960 0.003 0.000 0.251 155 G HA3 0.483 4.444 3.960 0.003 0.000 0.251 155 G C 0.431 174.975 174.900 -0.593 0.000 1.271 155 G CA -0.478 44.571 45.100 -0.085 0.000 0.859 155 G HN 1.223 nan 8.290 nan 0.000 0.540 156 A N 2.933 125.434 122.820 -0.532 0.000 2.600 156 A HA 0.113 4.435 4.320 0.003 0.000 0.253 156 A C 0.454 177.624 177.584 -0.689 0.000 0.997 156 A CA 0.616 52.350 52.037 -0.506 0.000 0.820 156 A CB -0.401 18.233 19.000 -0.609 0.000 0.888 156 A HN 0.783 nan 8.150 nan 0.000 0.508 157 H N 1.091 120.061 119.070 -0.167 0.000 2.670 157 H HA 0.677 5.235 4.556 0.003 0.000 0.361 157 H C 0.739 176.030 175.328 -0.061 0.000 1.169 157 H CA 0.284 56.251 56.048 -0.134 0.000 1.198 157 H CB 1.672 31.409 29.762 -0.042 0.000 1.700 157 H HN 1.583 nan 8.280 nan 0.000 0.542 158 G N 0.066 108.884 108.800 0.030 0.000 2.712 158 G HA2 -0.222 3.739 3.960 0.003 0.000 0.683 158 G HA3 -0.222 3.739 3.960 0.003 0.000 0.683 158 G C -1.283 173.562 174.900 -0.091 0.000 1.320 158 G CA -0.436 44.732 45.100 0.113 0.000 0.847 158 G HN 0.626 nan 8.290 nan 0.000 0.553 159 Y N -1.367 119.145 120.300 0.352 0.000 2.809 159 Y HA 0.371 4.923 4.550 0.003 0.000 0.251 159 Y C 0.838 176.945 175.900 0.346 0.000 1.136 159 Y CA -0.631 57.654 58.100 0.309 0.000 1.185 159 Y CB 0.596 39.202 38.460 0.243 0.000 1.260 159 Y HN 0.499 nan 8.280 nan 0.000 0.576 160 F N 2.958 123.091 119.950 0.304 0.000 2.666 160 F HA 0.302 4.830 4.527 0.003 0.000 0.362 160 F C -0.002 176.007 175.800 0.348 0.000 1.190 160 F CA -0.453 57.749 58.000 0.337 0.000 1.328 160 F CB -0.622 38.545 39.000 0.278 0.000 1.682 160 F HN 0.052 nan 8.300 nan 0.000 0.623 161 N N 1.859 120.655 118.700 0.161 0.000 2.471 161 N HA 0.423 5.164 4.740 0.003 0.000 0.288 161 N C -0.538 174.878 175.510 -0.157 0.000 1.220 161 N CA -0.675 52.397 53.050 0.037 0.000 0.893 161 N CB 1.524 39.999 38.487 -0.020 0.000 1.256 161 N HN 0.160 nan 8.380 nan 0.000 0.534 162 L N 1.217 122.239 121.223 -0.336 0.000 2.452 162 L HA 0.291 4.633 4.340 0.003 0.000 0.267 162 L C -1.801 175.008 176.870 -0.101 0.000 1.188 162 L CA -1.409 53.199 54.840 -0.388 0.000 0.821 162 L CB -0.154 41.607 42.059 -0.496 0.000 1.102 162 L HN 0.252 nan 8.230 nan 0.000 0.470 163 P HA 0.015 nan 4.420 nan 0.000 0.268 163 P C -0.212 177.093 177.300 0.009 0.000 1.208 163 P CA -0.234 62.891 63.100 0.041 0.000 0.777 163 P CB 0.305 32.048 31.700 0.073 0.000 0.875 164 N N 0.887 119.594 118.700 0.012 0.000 2.573 164 N HA -0.138 4.604 4.740 0.003 0.000 0.187 164 N C -0.008 175.501 175.510 -0.001 0.000 1.107 164 N CA 0.852 53.902 53.050 -0.000 0.000 0.918 164 N CB -0.716 37.773 38.487 0.003 0.000 0.966 164 N HN 0.393 nan 8.380 nan 0.000 0.448 165 D N -1.955 118.448 120.400 0.005 0.000 2.804 165 D HA 0.392 5.034 4.640 0.003 0.000 0.308 165 D C 0.928 177.239 176.300 0.017 0.000 1.371 165 D CA -0.434 53.570 54.000 0.006 0.000 0.823 165 D CB -0.043 40.758 40.800 0.003 0.000 1.126 165 D HN 0.136 nan 8.370 nan 0.000 0.467 166 A N 0.578 123.414 122.820 0.026 0.000 1.908 166 A HA -0.106 4.215 4.320 0.003 0.000 0.218 166 A C 2.027 179.670 177.584 0.098 0.000 1.181 166 A CA 1.089 53.169 52.037 0.072 0.000 0.627 166 A CB -0.538 18.528 19.000 0.110 0.000 0.818 166 A HN 0.368 nan 8.150 nan 0.000 0.445 167 I N -1.048 119.553 120.570 0.052 0.000 2.193 167 I HA -0.256 3.916 4.170 0.003 0.000 0.240 167 I C 2.785 178.956 176.117 0.089 0.000 1.084 167 I CA 1.568 62.927 61.300 0.099 0.000 1.365 167 I CB -0.450 37.567 38.000 0.029 0.000 1.064 167 I HN 0.507 nan 8.210 nan 0.000 0.410 168 Q N 1.216 121.042 119.800 0.043 0.000 2.173 168 Q HA -0.241 4.100 4.340 0.003 0.000 0.208 168 Q C 1.612 177.622 176.000 0.018 0.000 0.989 168 Q CA 1.607 57.425 55.803 0.025 0.000 0.872 168 Q CB 0.174 28.920 28.738 0.013 0.000 0.909 168 Q HN 0.300 nan 8.270 nan 0.000 0.420 169 K N 0.169 120.581 120.400 0.020 0.000 2.374 169 K HA 0.069 4.390 4.320 0.003 0.000 0.196 169 K C 0.085 176.677 176.600 -0.012 0.000 1.023 169 K CA 0.089 56.373 56.287 -0.005 0.000 1.103 169 K CB 0.388 32.877 32.500 -0.019 0.000 0.848 169 K HN 0.280 nan 8.250 nan 0.000 0.528 170 N N 1.588 120.310 118.700 0.035 0.000 2.721 170 N HA -0.130 4.612 4.740 0.003 0.000 0.249 170 N C -0.879 174.624 175.510 -0.011 0.000 1.072 170 N CA 0.989 54.028 53.050 -0.019 0.000 0.710 170 N CB -2.035 36.353 38.487 -0.165 0.000 0.993 170 N HN 0.150 nan 8.380 nan 0.000 0.547 171 T N 1.467 116.032 114.554 0.017 0.000 2.891 171 T HA -0.037 4.315 4.350 0.003 0.000 0.296 171 T C 0.947 175.396 174.700 -0.419 0.000 1.025 171 T CA 0.048 61.992 62.100 -0.260 0.000 1.149 171 T CB 0.538 69.150 68.868 -0.426 0.000 1.007 171 T HN 0.155 nan 8.240 nan 0.000 0.528 172 N N 1.711 120.153 118.700 -0.429 0.000 2.483 172 N HA 0.498 5.240 4.740 0.003 0.000 0.269 172 N C -0.710 174.407 175.510 -0.655 0.000 1.209 172 N CA -0.044 52.804 53.050 -0.337 0.000 0.969 172 N CB 0.685 39.089 38.487 -0.138 0.000 1.173 172 N HN 0.475 nan 8.380 nan 0.000 0.475 173 F N 0.098 119.946 119.950 -0.169 0.000 2.588 173 F HA 0.521 5.049 4.527 0.003 0.000 0.310 173 F C -0.113 175.438 175.800 -0.416 0.000 1.082 173 F CA -0.846 56.934 58.000 -0.366 0.000 0.929 173 F CB 1.773 40.255 39.000 -0.864 0.000 1.254 173 F HN 0.107 nan 8.300 nan 0.000 0.455 174 I N 3.229 123.788 120.570 -0.018 0.000 2.410 174 I HA 0.337 4.508 4.170 0.003 0.000 0.286 174 I C -1.268 174.955 176.117 0.177 0.000 1.009 174 I CA -0.340 60.993 61.300 0.056 0.000 1.111 174 I CB 1.224 39.380 38.000 0.259 0.000 1.262 174 I HN 0.420 nan 8.210 nan 0.000 0.443 175 F N 6.840 126.814 119.950 0.041 0.000 2.411 175 F HA 0.573 5.101 4.527 0.003 0.000 0.352 175 F C 0.098 175.838 175.800 -0.099 0.000 1.123 175 F CA -0.896 56.876 58.000 -0.379 0.000 1.044 175 F CB 1.384 39.681 39.000 -1.173 0.000 1.135 175 F HN 0.189 nan 8.300 nan 0.000 0.461 176 I N 3.469 124.266 120.570 0.378 0.000 2.406 176 I HA 0.723 4.895 4.170 0.003 0.000 0.290 176 I C -0.337 176.140 176.117 0.600 0.000 0.999 176 I CA -0.502 61.087 61.300 0.482 0.000 1.124 176 I CB 1.755 40.011 38.000 0.426 0.000 1.289 176 I HN 0.666 nan 8.210 nan 0.000 0.441 177 A N 3.792 126.948 122.820 0.561 0.000 2.556 177 A HA 0.939 5.260 4.320 0.003 0.000 0.294 177 A C -0.593 177.313 177.584 0.537 0.000 1.091 177 A CA -0.573 51.795 52.037 0.551 0.000 0.704 177 A CB 2.044 21.361 19.000 0.529 0.000 1.300 177 A HN 0.656 nan 8.150 nan 0.000 0.406 178 T N -1.488 113.307 114.554 0.401 0.000 2.912 178 T HA 0.720 5.071 4.350 0.003 0.000 0.299 178 T C 0.764 175.665 174.700 0.336 0.000 1.052 178 T CA 0.489 62.795 62.100 0.343 0.000 0.996 178 T CB 1.053 70.000 68.868 0.132 0.000 1.070 178 T HN 2.672 nan 8.240 nan 0.000 0.465 179 G N 2.631 111.635 108.800 0.341 0.000 2.634 179 G HA2 -0.382 3.580 3.960 0.003 0.000 0.309 179 G HA3 -0.382 3.580 3.960 0.003 0.000 0.309 179 G C 1.160 176.288 174.900 0.380 0.000 1.265 179 G CA 1.630 46.905 45.100 0.291 0.000 0.998 179 G HN 2.094 nan 8.290 nan 0.000 0.551 180 T N -0.635 114.088 114.554 0.281 0.000 3.155 180 T HA 0.270 4.622 4.350 0.003 0.000 0.264 180 T C 2.324 177.176 174.700 0.253 0.000 1.160 180 T CA 1.384 63.655 62.100 0.285 0.000 1.075 180 T CB -0.371 68.678 68.868 0.301 0.000 0.921 180 T HN 1.742 nan 8.240 nan 0.000 0.533 181 G N 1.272 110.211 108.800 0.231 0.000 2.527 181 G HA2 -0.092 3.870 3.960 0.003 0.000 0.219 181 G HA3 -0.092 3.870 3.960 0.003 0.000 0.219 181 G C 1.205 176.068 174.900 -0.061 0.000 1.117 181 G CA 0.433 45.603 45.100 0.118 0.000 0.759 181 G HN 0.561 nan 8.290 nan 0.000 0.556 182 I N 0.421 120.981 120.570 -0.016 0.000 2.761 182 I HA 0.028 4.200 4.170 0.003 0.000 0.261 182 I C 2.653 178.651 176.117 -0.198 0.000 1.198 182 I CA 0.655 61.866 61.300 -0.149 0.000 1.482 182 I CB -0.054 37.755 38.000 -0.319 0.000 1.100 182 I HN 0.053 nan 8.210 nan 0.000 0.445 183 S N 1.964 117.596 115.700 -0.113 0.000 2.368 183 S HA -0.143 4.329 4.470 0.003 0.000 0.226 183 S C -0.447 173.919 174.600 -0.389 0.000 1.044 183 S CA 2.189 60.295 58.200 -0.158 0.000 1.062 183 S CB -1.529 61.659 63.200 -0.020 0.000 0.931 183 S HN 0.430 nan 8.310 nan 0.000 0.440 184 P HA -0.110 nan 4.420 nan 0.000 0.216 184 P C 0.768 177.301 177.300 -1.277 0.000 1.150 184 P CA 1.310 63.901 63.100 -0.849 0.000 0.837 184 P CB -0.226 31.048 31.700 -0.710 0.000 0.786 185 Y N -0.255 119.551 120.300 -0.823 0.000 2.293 185 Y HA -0.088 4.464 4.550 0.003 0.000 0.291 185 Y C 2.580 178.165 175.900 -0.525 0.000 1.137 185 Y CA -0.034 57.575 58.100 -0.820 0.000 1.202 185 Y CB -1.476 36.667 38.460 -0.529 0.000 0.990 185 Y HN -0.125 nan 8.280 nan 0.000 0.537 186 I N -1.022 119.368 120.570 -0.301 0.000 2.252 186 I HA -0.259 3.913 4.170 0.003 0.000 0.245 186 I C 2.565 178.507 176.117 -0.292 0.000 1.102 186 I CA 1.404 62.535 61.300 -0.281 0.000 1.385 186 I CB -1.495 36.228 38.000 -0.462 0.000 1.064 186 I HN 0.174 nan 8.210 nan 0.000 0.414 187 S N 0.565 116.042 115.700 -0.372 0.000 2.368 187 S HA -0.140 4.331 4.470 0.003 0.000 0.225 187 S C 2.158 176.656 174.600 -0.171 0.000 1.030 187 S CA 1.283 59.325 58.200 -0.264 0.000 0.999 187 S CB -0.300 62.718 63.200 -0.303 0.000 0.844 187 S HN 0.365 nan 8.310 nan 0.000 0.459 188 F N 1.207 120.956 119.950 -0.335 0.000 2.075 188 F HA -0.082 4.446 4.527 0.003 0.000 0.297 188 F C 2.233 177.790 175.800 -0.404 0.000 1.113 188 F CA 0.859 58.593 58.000 -0.444 0.000 1.218 188 F CB -0.348 38.226 39.000 -0.710 0.000 0.984 188 F HN 0.178 nan 8.300 nan 0.000 0.472 189 L N 0.163 121.275 121.223 -0.185 0.000 2.042 189 L HA -0.245 4.097 4.340 0.003 0.000 0.210 189 L C 2.305 179.017 176.870 -0.263 0.000 1.076 189 L CA 1.474 56.104 54.840 -0.350 0.000 0.749 189 L CB -0.718 40.962 42.059 -0.632 0.000 0.893 189 L HN 0.111 nan 8.230 nan 0.000 0.432 190 K N 0.076 120.423 120.400 -0.088 0.000 2.103 190 K HA -0.233 4.089 4.320 0.003 0.000 0.207 190 K C 2.226 178.905 176.600 0.132 0.000 1.048 190 K CA 1.420 57.802 56.287 0.158 0.000 0.930 190 K CB -0.085 32.478 32.500 0.106 0.000 0.716 190 K HN 0.207 nan 8.250 nan 0.000 0.444 191 K N 1.148 121.548 120.400 0.000 0.000 2.007 191 K HA -0.071 4.251 4.320 0.003 0.000 0.206 191 K C 2.087 178.614 176.600 -0.121 0.000 1.047 191 K CA 0.900 57.166 56.287 -0.035 0.000 0.937 191 K CB -0.021 32.440 32.500 -0.064 0.000 0.718 191 K HN 0.042 nan 8.250 nan 0.000 0.438 192 L N -0.023 121.013 121.223 -0.313 0.000 2.083 192 L HA -0.140 4.201 4.340 0.003 0.000 0.209 192 L C 1.614 178.155 176.870 -0.549 0.000 1.083 192 L CA 1.147 55.621 54.840 -0.609 0.000 0.752 192 L CB -0.201 41.181 42.059 -1.128 0.000 0.899 192 L HN 0.138 nan 8.230 nan 0.000 0.433 193 F N -0.609 119.265 119.950 -0.125 0.000 2.664 193 F HA 0.401 4.930 4.527 0.003 0.000 0.303 193 F C 1.357 177.280 175.800 0.205 0.000 1.092 193 F CA -0.091 57.898 58.000 -0.019 0.000 1.305 193 F CB -0.291 38.667 39.000 -0.069 0.000 1.054 193 F HN 0.008 nan 8.300 nan 0.000 0.565 194 A N 0.024 123.013 122.820 0.281 0.000 2.687 194 A HA -0.341 3.981 4.320 0.003 0.000 0.299 194 A C 0.227 178.020 177.584 0.348 0.000 1.497 194 A CA 0.191 52.383 52.037 0.258 0.000 0.751 194 A CB -2.992 16.125 19.000 0.194 0.000 1.048 194 A HN 0.440 nan 8.150 nan 0.000 0.464 195 Y N 0.620 121.115 120.300 0.325 0.000 2.712 195 Y HA 0.352 4.903 4.550 0.003 0.000 0.333 195 Y C 0.514 176.482 175.900 0.115 0.000 1.225 195 Y CA 1.240 59.514 58.100 0.289 0.000 1.499 195 Y CB 0.487 39.180 38.460 0.388 0.000 1.288 195 Y HN 0.518 nan 8.280 nan 0.000 0.575 196 D N 5.932 126.072 120.400 -0.435 0.000 2.479 196 D HA 0.112 4.754 4.640 0.003 0.000 0.246 196 D C 0.379 176.279 176.300 -0.666 0.000 1.336 196 D CA -0.499 53.276 54.000 -0.374 0.000 0.967 196 D CB 1.207 41.895 40.800 -0.186 0.000 1.275 196 D HN 0.728 nan 8.370 nan 0.000 0.577 197 K N 2.526 122.562 120.400 -0.607 0.000 2.152 197 K HA -0.092 4.230 4.320 0.003 0.000 0.206 197 K C 0.730 177.112 176.600 -0.363 0.000 1.048 197 K CA 0.967 56.946 56.287 -0.514 0.000 0.933 197 K CB 0.207 32.610 32.500 -0.161 0.000 0.721 197 K HN 0.305 nan 8.250 nan 0.000 0.447 198 N N 0.972 119.515 118.700 -0.263 0.000 2.449 198 N HA -0.027 4.714 4.740 0.003 0.000 0.191 198 N C -0.252 175.081 175.510 -0.294 0.000 1.161 198 N CA 0.454 53.388 53.050 -0.194 0.000 0.863 198 N CB 0.402 38.834 38.487 -0.093 0.000 0.980 198 N HN 0.200 nan 8.380 nan 0.000 0.458 199 N N 0.288 118.694 118.700 -0.490 0.000 2.577 199 N HA 0.150 4.892 4.740 0.003 0.000 0.285 199 N C 0.833 175.869 175.510 -0.789 0.000 1.658 199 N CA 0.038 52.658 53.050 -0.716 0.000 0.865 199 N CB 0.583 38.883 38.487 -0.312 0.000 1.419 199 N HN 0.049 nan 8.380 nan 0.000 0.495 200 L N -0.079 120.644 121.223 -0.832 0.000 2.191 200 L HA -0.139 4.202 4.340 0.003 0.000 0.212 200 L C 1.883 178.642 176.870 -0.186 0.000 1.103 200 L CA 1.402 55.951 54.840 -0.485 0.000 0.769 200 L CB -0.620 41.165 42.059 -0.456 0.000 0.908 200 L HN 0.336 nan 8.230 nan 0.000 0.438 201 Y N -1.385 118.931 120.300 0.026 0.000 2.421 201 Y HA -0.002 4.549 4.550 0.003 0.000 0.292 201 Y C 1.190 177.118 175.900 0.046 0.000 1.136 201 Y CA -0.427 57.696 58.100 0.038 0.000 1.255 201 Y CB -1.296 37.172 38.460 0.014 0.000 0.991 201 Y HN 0.129 nan 8.280 nan 0.000 0.552 202 N N 2.486 121.225 118.700 0.065 0.000 2.518 202 N HA 0.068 4.809 4.740 0.003 0.000 0.266 202 N C -0.211 175.376 175.510 0.128 0.000 1.196 202 N CA -0.056 53.058 53.050 0.106 0.000 0.947 202 N CB 0.498 39.015 38.487 0.050 0.000 1.098 202 N HN 0.256 nan 8.380 nan 0.000 0.450 203 R N 2.375 122.961 120.500 0.143 0.000 2.664 203 R HA 0.177 4.519 4.340 0.003 0.000 0.281 203 R C -0.452 175.969 176.300 0.201 0.000 1.383 203 R CA -0.382 55.831 56.100 0.188 0.000 1.563 203 R CB 0.010 30.393 30.300 0.138 0.000 1.131 203 R HN 0.497 nan 8.270 nan 0.000 0.599 204 N N 0.304 119.133 118.700 0.214 0.000 2.276 204 N HA -0.033 4.709 4.740 0.003 0.000 0.212 204 N C 0.243 175.865 175.510 0.187 0.000 1.127 204 N CA 0.042 53.194 53.050 0.171 0.000 0.834 204 N CB 0.836 39.403 38.487 0.134 0.000 1.014 204 N HN 0.307 nan 8.380 nan 0.000 0.491 205 S N -0.468 115.383 115.700 0.252 0.000 2.541 205 S HA 0.361 4.832 4.470 0.003 0.000 0.283 205 S C 0.638 175.346 174.600 0.180 0.000 1.196 205 S CA -0.731 57.604 58.200 0.225 0.000 1.062 205 S CB 1.620 64.998 63.200 0.297 0.000 1.009 205 S HN 0.066 nan 8.310 nan 0.000 0.502 206 N N 0.417 119.195 118.700 0.129 0.000 2.282 206 N HA 0.017 4.759 4.740 0.003 0.000 0.185 206 N C -0.571 174.991 175.510 0.087 0.000 1.099 206 N CA 0.089 53.198 53.050 0.098 0.000 0.878 206 N CB 0.125 38.656 38.487 0.073 0.000 0.993 206 N HN 0.775 nan 8.380 nan 0.000 0.481 207 Y N 2.765 123.029 120.300 -0.060 0.000 2.526 207 Y HA 0.006 4.557 4.550 0.003 0.000 0.330 207 Y C 1.064 176.928 175.900 -0.060 0.000 1.156 207 Y CA 0.366 58.390 58.100 -0.127 0.000 1.419 207 Y CB 0.667 38.930 38.460 -0.328 0.000 1.250 207 Y HN -0.083 nan 8.280 nan 0.000 0.540 208 T N 2.009 116.145 114.554 -0.698 0.000 3.337 208 T HA 0.412 4.763 4.350 0.003 0.000 0.299 208 T C 0.511 174.852 174.700 -0.599 0.000 0.998 208 T CA -0.029 61.789 62.100 -0.470 0.000 0.948 208 T CB -0.540 68.215 68.868 -0.189 0.000 1.170 208 T HN 0.798 nan 8.240 nan 0.000 0.508 209 G N 0.454 108.487 108.800 -1.278 0.000 2.563 209 G HA2 0.503 4.465 3.960 0.003 0.000 0.283 209 G HA3 0.503 4.465 3.960 0.003 0.000 0.283 209 G C -1.512 173.275 174.900 -0.189 0.000 1.309 209 G CA -0.743 43.983 45.100 -0.625 0.000 1.022 209 G HN 0.342 nan 8.290 nan 0.000 0.501 210 Y N -0.645 119.564 120.300 -0.152 0.000 2.377 210 Y HA 0.627 5.179 4.550 0.003 0.000 0.339 210 Y C -0.193 175.694 175.900 -0.022 0.000 1.011 210 Y CA -1.125 56.920 58.100 -0.091 0.000 1.093 210 Y CB 1.521 39.843 38.460 -0.229 0.000 1.201 210 Y HN 0.265 nan 8.280 nan 0.000 0.455 211 I N 5.201 125.501 120.570 -0.451 0.000 2.418 211 I HA 0.323 4.495 4.170 0.003 0.000 0.287 211 I C -0.746 175.045 176.117 -0.544 0.000 1.008 211 I CA -0.518 60.556 61.300 -0.377 0.000 1.104 211 I CB 1.956 39.839 38.000 -0.195 0.000 1.264 211 I HN 0.519 nan 8.210 nan 0.000 0.438 212 T N 6.993 121.312 114.554 -0.393 0.000 2.779 212 T HA 0.611 4.963 4.350 0.003 0.000 0.280 212 T C -0.155 174.379 174.700 -0.276 0.000 0.987 212 T CA -0.322 61.589 62.100 -0.314 0.000 0.966 212 T CB 1.158 69.964 68.868 -0.103 0.000 0.933 212 T HN 0.268 nan 8.240 nan 0.000 0.442 213 I N 3.390 123.768 120.570 -0.320 0.000 2.404 213 I HA 0.407 4.579 4.170 0.003 0.000 0.293 213 I C -1.080 174.896 176.117 -0.236 0.000 0.992 213 I CA -1.026 60.170 61.300 -0.173 0.000 1.149 213 I CB 1.385 39.326 38.000 -0.098 0.000 1.315 213 I HN 0.598 nan 8.210 nan 0.000 0.446 214 Y N 5.915 126.327 120.300 0.188 0.000 2.335 214 Y HA 0.456 5.007 4.550 0.003 0.000 0.338 214 Y C -0.705 175.385 175.900 0.316 0.000 0.977 214 Y CA -0.686 57.555 58.100 0.235 0.000 1.114 214 Y CB 1.345 39.935 38.460 0.217 0.000 1.182 214 Y HN 0.361 nan 8.280 nan 0.000 0.463 215 Y N 2.340 122.792 120.300 0.253 0.000 2.322 215 Y HA 0.641 5.193 4.550 0.003 0.000 0.324 215 Y C -0.396 175.666 175.900 0.269 0.000 1.027 215 Y CA -1.888 56.377 58.100 0.275 0.000 1.179 215 Y CB 1.569 40.201 38.460 0.287 0.000 1.136 215 Y HN 0.692 nan 8.280 nan 0.000 0.449 216 G N 4.916 113.867 108.800 0.251 0.000 2.319 216 G HA2 0.582 4.544 3.960 0.003 0.000 0.308 216 G HA3 0.582 4.544 3.960 0.003 0.000 0.308 216 G C -0.973 173.913 174.900 -0.025 0.000 1.117 216 G CA -0.209 44.954 45.100 0.105 0.000 0.903 216 G HN 0.871 nan 8.290 nan 0.000 0.436 217 V N 0.705 120.622 119.914 0.005 0.000 3.105 217 V HA 0.550 4.672 4.120 0.003 0.000 0.311 217 V C 0.858 177.143 176.094 0.319 0.000 1.287 217 V CA -1.043 61.316 62.300 0.099 0.000 1.066 217 V CB 1.019 32.820 31.823 -0.036 0.000 1.105 217 V HN 0.596 nan 8.190 nan 0.000 0.462 218 Y N 2.012 122.429 120.300 0.194 0.000 2.153 218 Y HA 0.146 4.697 4.550 0.003 0.000 0.289 218 Y C 1.018 177.096 175.900 0.296 0.000 1.127 218 Y CA 2.207 60.445 58.100 0.229 0.000 1.131 218 Y CB 0.149 38.682 38.460 0.122 0.000 0.995 218 Y HN 1.043 nan 8.280 nan 0.000 0.505 219 N N -1.409 117.385 118.700 0.157 0.000 2.972 219 N HA 0.068 4.809 4.740 0.003 0.000 0.262 219 N C 0.263 175.481 175.510 -0.487 0.000 1.478 219 N CA -0.041 52.816 53.050 -0.321 0.000 0.841 219 N CB 0.138 38.343 38.487 -0.471 0.000 1.512 219 N HN 0.126 nan 8.380 nan 0.000 0.548 220 E N -0.498 119.153 120.200 -0.914 0.000 2.160 220 E HA -0.197 4.155 4.350 0.003 0.000 0.195 220 E C -0.221 176.233 176.600 -0.243 0.000 0.991 220 E CA 1.455 57.522 56.400 -0.555 0.000 0.810 220 E CB -0.495 28.912 29.700 -0.488 0.000 0.742 220 E HN 0.620 nan 8.360 nan 0.000 0.466 221 D N 0.455 120.726 120.400 -0.216 0.000 2.378 221 D HA 0.036 4.678 4.640 0.003 0.000 0.227 221 D C 0.873 177.131 176.300 -0.070 0.000 1.012 221 D CA 0.464 54.389 54.000 -0.124 0.000 0.905 221 D CB 0.161 40.888 40.800 -0.123 0.000 0.895 221 D HN 0.053 nan 8.370 nan 0.000 0.532 222 S N -0.524 115.154 115.700 -0.036 0.000 2.523 222 S HA 0.228 4.700 4.470 0.003 0.000 0.217 222 S C 0.867 175.497 174.600 0.050 0.000 0.996 222 S CA -0.410 57.802 58.200 0.021 0.000 0.921 222 S CB 0.796 64.052 63.200 0.093 0.000 0.829 222 S HN 0.184 nan 8.310 nan 0.000 0.495 223 I N 3.261 123.859 120.570 0.046 0.000 2.664 223 I HA 0.009 4.180 4.170 0.003 0.000 0.284 223 I C -0.272 175.972 176.117 0.211 0.000 1.154 223 I CA 0.253 61.645 61.300 0.152 0.000 1.402 223 I CB 0.208 38.257 38.000 0.081 0.000 1.395 223 I HN 0.068 nan 8.210 nan 0.000 0.545 224 L N 7.839 129.273 121.223 0.352 0.000 2.350 224 L HA 0.208 4.550 4.340 0.003 0.000 0.275 224 L C -0.172 176.851 176.870 0.255 0.000 1.099 224 L CA -0.624 54.318 54.840 0.170 0.000 0.808 224 L CB 0.116 42.269 42.059 0.157 0.000 1.149 224 L HN 0.538 nan 8.230 nan 0.000 0.442 225 Y N 0.742 121.115 120.300 0.121 0.000 3.689 225 Y HA -0.238 4.313 4.550 0.003 0.000 0.221 225 Y C 0.947 176.921 175.900 0.123 0.000 1.247 225 Y CA 0.372 58.522 58.100 0.083 0.000 1.671 225 Y CB -1.736 36.767 38.460 0.071 0.000 1.521 225 Y HN 0.487 nan 8.280 nan 0.000 0.632 226 L N 0.716 122.058 121.223 0.199 0.000 2.012 226 L HA -0.223 4.118 4.340 0.003 0.000 0.210 226 L C 1.893 178.858 176.870 0.159 0.000 1.073 226 L CA 2.394 57.345 54.840 0.185 0.000 0.748 226 L CB -0.517 41.601 42.059 0.097 0.000 0.891 226 L HN 0.395 nan 8.230 nan 0.000 0.431 227 N N -0.032 118.733 118.700 0.108 0.000 2.037 227 N HA -0.238 4.503 4.740 0.003 0.000 0.196 227 N C 1.771 177.339 175.510 0.096 0.000 1.034 227 N CA 1.863 54.964 53.050 0.084 0.000 0.861 227 N CB -0.313 38.200 38.487 0.043 0.000 1.039 227 N HN 0.435 nan 8.380 nan 0.000 0.427 228 E N 0.639 120.897 120.200 0.096 0.000 2.051 228 E HA -0.021 4.331 4.350 0.003 0.000 0.192 228 E C 2.242 178.937 176.600 0.158 0.000 0.991 228 E CA 0.524 56.924 56.400 -0.001 0.000 0.799 228 E CB -0.390 29.311 29.700 0.002 0.000 0.748 228 E HN 0.311 nan 8.360 nan 0.000 0.449 229 L N 0.704 122.096 121.223 0.282 0.000 2.046 229 L HA -0.201 4.141 4.340 0.003 0.000 0.208 229 L C 2.297 179.331 176.870 0.274 0.000 1.077 229 L CA 1.387 56.434 54.840 0.345 0.000 0.747 229 L CB -0.432 41.855 42.059 0.381 0.000 0.896 229 L HN 0.185 nan 8.230 nan 0.000 0.432 230 E N -0.790 119.542 120.200 0.221 0.000 2.077 230 E HA -0.265 4.086 4.350 0.003 0.000 0.193 230 E C 2.016 178.683 176.600 0.113 0.000 0.989 230 E CA 1.441 57.940 56.400 0.164 0.000 0.800 230 E CB -0.207 29.576 29.700 0.139 0.000 0.746 230 E HN 0.444 nan 8.360 nan 0.000 0.452 231 Y N 0.710 120.988 120.300 -0.037 0.000 2.089 231 Y HA -0.270 4.282 4.550 0.003 0.000 0.282 231 Y C 1.902 177.722 175.900 -0.133 0.000 1.139 231 Y CA 1.756 59.775 58.100 -0.135 0.000 1.123 231 Y CB -0.547 37.770 38.460 -0.237 0.000 0.980 231 Y HN -0.057 nan 8.280 nan 0.000 0.493 232 F N 0.432 120.419 119.950 0.062 0.000 2.134 232 F HA -0.266 4.263 4.527 0.003 0.000 0.299 232 F C 2.775 178.484 175.800 -0.151 0.000 1.097 232 F CA 1.714 59.663 58.000 -0.085 0.000 1.264 232 F CB -0.629 38.371 39.000 0.000 0.000 1.001 232 F HN 0.132 nan 8.300 nan 0.000 0.479 233 Q N 0.625 120.482 119.800 0.095 0.000 2.124 233 Q HA -0.242 4.100 4.340 0.003 0.000 0.202 233 Q C 2.276 178.246 176.000 -0.050 0.000 0.977 233 Q CA 1.559 57.378 55.803 0.027 0.000 0.850 233 Q CB -0.058 28.714 28.738 0.057 0.000 0.901 233 Q HN 0.336 nan 8.270 nan 0.000 0.429 234 K N -0.505 119.829 120.400 -0.110 0.000 2.031 234 K HA -0.078 4.243 4.320 0.003 0.000 0.205 234 K C 2.058 178.492 176.600 -0.276 0.000 1.049 234 K CA 1.012 57.206 56.287 -0.154 0.000 0.939 234 K CB 0.097 32.516 32.500 -0.136 0.000 0.717 234 K HN 0.219 nan 8.250 nan 0.000 0.438 235 M N -0.075 119.222 119.600 -0.505 0.000 2.175 235 M HA -0.121 4.361 4.480 0.003 0.000 0.264 235 M C 0.227 176.019 176.300 -0.847 0.000 1.063 235 M CA 1.484 56.311 55.300 -0.788 0.000 1.119 235 M CB -0.076 31.790 32.600 -1.224 0.000 1.377 235 M HN 0.056 nan 8.290 nan 0.000 0.415 236 Y N -0.483 119.686 120.300 -0.219 0.000 2.511 236 Y HA 0.282 4.833 4.550 0.003 0.000 0.356 236 Y C -1.650 174.198 175.900 -0.087 0.000 1.002 236 Y CA -2.192 55.816 58.100 -0.153 0.000 1.127 236 Y CB -0.242 38.023 38.460 -0.325 0.000 1.137 236 Y HN 0.100 nan 8.280 nan 0.000 0.652 237 P HA -0.085 nan 4.420 nan 0.000 0.223 237 P C 0.290 177.659 177.300 0.116 0.000 1.151 237 P CA 1.243 64.371 63.100 0.046 0.000 0.787 237 P CB 0.560 32.267 31.700 0.012 0.000 0.788 238 N N -0.123 118.665 118.700 0.148 0.000 2.314 238 N HA 0.038 4.780 4.740 0.003 0.000 0.200 238 N C 0.632 176.338 175.510 0.326 0.000 1.135 238 N CA 0.297 53.468 53.050 0.201 0.000 0.835 238 N CB -0.300 38.258 38.487 0.119 0.000 0.989 238 N HN 0.309 nan 8.380 nan 0.000 0.478 239 N N -0.494 118.373 118.700 0.279 0.000 2.211 239 N HA 0.295 5.037 4.740 0.003 0.000 0.216 239 N C -0.472 175.006 175.510 -0.053 0.000 1.240 239 N CA -0.040 53.165 53.050 0.258 0.000 0.895 239 N CB 1.866 40.590 38.487 0.394 0.000 1.102 239 N HN 0.054 nan 8.380 nan 0.000 0.498 240 I N 0.074 120.564 120.570 -0.132 0.000 2.656 240 I HA 0.330 4.501 4.170 0.003 0.000 0.292 240 I C -1.842 174.107 176.117 -0.280 0.000 1.144 240 I CA -0.738 60.403 61.300 -0.265 0.000 1.038 240 I CB 2.017 39.976 38.000 -0.068 0.000 1.244 240 I HN -0.053 nan 8.210 nan 0.000 0.420 241 N N 7.954 126.421 118.700 -0.388 0.000 2.430 241 N HA 0.523 5.264 4.740 0.003 0.000 0.290 241 N C -1.749 173.478 175.510 -0.471 0.000 1.063 241 N CA -0.531 52.316 53.050 -0.338 0.000 0.883 241 N CB 1.706 40.045 38.487 -0.247 0.000 1.465 241 N HN 0.453 nan 8.380 nan 0.000 0.493 242 I N 3.328 123.601 120.570 -0.495 0.000 2.406 242 I HA 0.293 4.464 4.170 0.003 0.000 0.290 242 I C -0.577 175.083 176.117 -0.761 0.000 0.999 242 I CA -0.758 60.200 61.300 -0.570 0.000 1.124 242 I CB 1.470 39.209 38.000 -0.434 0.000 1.289 242 I HN 0.397 nan 8.210 nan 0.000 0.441 243 H N 6.290 125.109 119.070 -0.420 0.000 2.511 243 H HA 0.369 4.927 4.556 0.003 0.000 0.328 243 H C -1.178 173.981 175.328 -0.282 0.000 1.044 243 H CA -0.447 55.433 56.048 -0.279 0.000 1.212 243 H CB 1.142 30.821 29.762 -0.138 0.000 1.428 243 H HN 0.427 nan 8.280 nan 0.000 0.483 244 Y N 1.075 121.397 120.300 0.037 0.000 2.352 244 Y HA 0.346 4.897 4.550 0.003 0.000 0.326 244 Y C 0.433 176.087 175.900 -0.409 0.000 1.166 244 Y CA -0.823 57.139 58.100 -0.230 0.000 1.182 244 Y CB 1.587 39.767 38.460 -0.466 0.000 1.216 244 Y HN 0.237 nan 8.280 nan 0.000 0.474 245 V N 4.502 124.256 119.914 -0.267 0.000 2.419 245 V HA 0.282 4.403 4.120 0.003 0.000 0.287 245 V C -0.926 175.057 176.094 -0.185 0.000 1.017 245 V CA -1.091 61.112 62.300 -0.161 0.000 0.844 245 V CB 0.282 32.182 31.823 0.129 0.000 1.011 245 V HN 0.550 nan 8.190 nan 0.000 0.429 246 F N 2.516 122.531 119.950 0.109 0.000 2.404 246 F HA 0.292 4.820 4.527 0.003 0.000 0.345 246 F C 1.703 177.467 175.800 -0.060 0.000 1.110 246 F CA -0.261 57.764 58.000 0.042 0.000 1.130 246 F CB 1.948 40.992 39.000 0.072 0.000 1.129 246 F HN 0.573 nan 8.300 nan 0.000 0.500 247 S N 2.344 118.148 115.700 0.173 0.000 2.489 247 S HA -0.197 4.275 4.470 0.003 0.000 0.228 247 S C 1.756 176.294 174.600 -0.104 0.000 0.995 247 S CA 0.538 58.781 58.200 0.071 0.000 0.934 247 S CB -0.829 62.555 63.200 0.306 0.000 0.771 247 S HN 0.781 nan 8.310 nan 0.000 0.522 248 Y N 1.920 121.968 120.300 -0.421 0.000 2.352 248 Y HA 0.230 4.781 4.550 0.003 0.000 0.292 248 Y C 1.828 177.605 175.900 -0.205 0.000 1.136 248 Y CA 0.843 58.615 58.100 -0.548 0.000 1.227 248 Y CB -0.508 37.359 38.460 -0.987 0.000 0.991 248 Y HN 0.070 nan 8.280 nan 0.000 0.545 249 K N 0.422 120.236 120.400 -0.975 0.000 2.281 249 K HA -0.143 4.179 4.320 0.003 0.000 0.203 249 K C 1.005 177.407 176.600 -0.330 0.000 1.046 249 K CA 1.425 57.269 56.287 -0.739 0.000 0.938 249 K CB -0.102 32.059 32.500 -0.564 0.000 0.737 249 K HN 0.609 nan 8.250 nan 0.000 0.458 250 Q N -0.253 119.411 119.800 -0.226 0.000 2.186 250 Q HA 0.137 4.478 4.340 0.003 0.000 0.241 250 Q C 0.202 176.167 176.000 -0.059 0.000 0.849 250 Q CA -0.022 55.703 55.803 -0.130 0.000 1.053 250 Q CB 0.341 29.001 28.738 -0.129 0.000 1.146 250 Q HN 0.112 nan 8.270 nan 0.000 0.475 251 N N 2.117 120.799 118.700 -0.030 0.000 2.244 251 N HA -0.071 4.671 4.740 0.003 0.000 0.183 251 N C 1.202 176.731 175.510 0.032 0.000 1.016 251 N CA 1.575 54.651 53.050 0.044 0.000 0.866 251 N CB 0.222 38.772 38.487 0.106 0.000 0.980 251 N HN 0.552 nan 8.380 nan 0.000 0.430 252 S N -1.058 114.646 115.700 0.006 0.000 2.664 252 S HA 0.418 4.890 4.470 0.003 0.000 0.245 252 S C 0.268 174.865 174.600 -0.006 0.000 1.019 252 S CA 0.052 58.257 58.200 0.008 0.000 0.996 252 S CB -0.272 62.936 63.200 0.012 0.000 0.878 252 S HN 0.338 nan 8.310 nan 0.000 0.493 253 D N -0.352 120.039 120.400 -0.015 0.000 2.490 253 D HA 0.769 5.410 4.640 0.003 0.000 0.232 253 D C 0.158 176.451 176.300 -0.011 0.000 1.053 253 D CA -0.169 53.820 54.000 -0.019 0.000 0.914 253 D CB 1.123 41.901 40.800 -0.036 0.000 1.431 253 D HN 0.554 nan 8.370 nan 0.000 0.483 254 A N 0.318 123.134 122.820 -0.008 0.000 2.648 254 A HA 0.542 4.864 4.320 0.003 0.000 0.269 254 A C 0.713 178.294 177.584 -0.004 0.000 1.392 254 A CA 0.844 52.879 52.037 -0.003 0.000 1.019 254 A CB -0.770 18.230 19.000 -0.000 0.000 1.009 254 A HN 0.821 nan 8.150 nan 0.000 0.565 255 T N -0.594 113.954 114.554 -0.010 0.000 2.982 255 T HA 0.513 4.864 4.350 0.003 0.000 0.321 255 T C -0.644 174.038 174.700 -0.030 0.000 1.229 255 T CA 0.117 62.212 62.100 -0.009 0.000 1.044 255 T CB 1.130 70.002 68.868 0.006 0.000 1.184 255 T HN 0.459 nan 8.240 nan 0.000 0.477 256 S N 3.141 118.808 115.700 -0.054 0.000 2.578 256 S HA 0.864 5.335 4.470 0.003 0.000 0.301 256 S C -1.052 173.445 174.600 -0.171 0.000 1.091 256 S CA -0.836 57.263 58.200 -0.168 0.000 1.032 256 S CB 1.594 64.651 63.200 -0.239 0.000 1.064 256 S HN 0.694 nan 8.310 nan 0.000 0.508 257 F N 1.738 121.387 119.950 -0.503 0.000 2.745 257 F HA 0.557 5.086 4.527 0.003 0.000 0.343 257 F C -1.489 174.072 175.800 -0.397 0.000 1.196 257 F CA -0.600 57.199 58.000 -0.335 0.000 1.021 257 F CB 0.782 39.663 39.000 -0.199 0.000 1.297 257 F HN 0.725 nan 8.300 nan 0.000 0.486 258 Y N 3.131 123.300 120.300 -0.218 0.000 2.732 258 Y HA 0.351 4.903 4.550 0.003 0.000 0.327 258 Y C 0.859 176.655 175.900 -0.173 0.000 1.162 258 Y CA -0.823 57.219 58.100 -0.096 0.000 1.238 258 Y CB 1.044 39.461 38.460 -0.073 0.000 1.443 258 Y HN 0.233 nan 8.280 nan 0.000 0.584 259 V N 0.760 120.770 119.914 0.161 0.000 2.594 259 V HA -0.279 3.843 4.120 0.003 0.000 0.253 259 V C 1.409 177.460 176.094 -0.071 0.000 1.069 259 V CA 2.027 64.376 62.300 0.083 0.000 1.082 259 V CB -0.343 31.581 31.823 0.169 0.000 0.680 259 V HN 0.844 nan 8.190 nan 0.000 0.469 260 Q N -0.002 119.742 119.800 -0.094 0.000 2.096 260 Q HA -0.193 4.149 4.340 0.003 0.000 0.204 260 Q C 1.967 177.815 176.000 -0.252 0.000 0.982 260 Q CA 2.272 57.973 55.803 -0.170 0.000 0.850 260 Q CB -0.386 28.277 28.738 -0.124 0.000 0.901 260 Q HN 0.654 nan 8.270 nan 0.000 0.422 261 D N 0.053 120.211 120.400 -0.403 0.000 2.149 261 D HA -0.123 4.519 4.640 0.003 0.000 0.201 261 D C 1.665 177.695 176.300 -0.449 0.000 0.972 261 D CA 0.663 54.294 54.000 -0.615 0.000 0.835 261 D CB 0.050 40.078 40.800 -1.286 0.000 0.966 261 D HN 0.204 nan 8.370 nan 0.000 0.476 262 E N 0.935 120.938 120.200 -0.329 0.000 2.077 262 E HA -0.101 4.250 4.350 0.003 0.000 0.193 262 E C 2.410 178.967 176.600 -0.071 0.000 0.989 262 E CA 0.332 56.772 56.400 0.067 0.000 0.800 262 E CB -0.157 29.659 29.700 0.194 0.000 0.746 262 E HN 0.390 nan 8.360 nan 0.000 0.452 263 I N -0.176 120.228 120.570 -0.277 0.000 2.315 263 I HA -0.279 3.893 4.170 0.003 0.000 0.248 263 I C 2.353 178.284 176.117 -0.309 0.000 1.117 263 I CA 0.913 61.905 61.300 -0.513 0.000 1.404 263 I CB -0.299 37.181 38.000 -0.867 0.000 1.071 263 I HN 0.090 nan 8.210 nan 0.000 0.419 264 Y N 1.740 121.862 120.300 -0.297 0.000 2.200 264 Y HA -0.260 4.292 4.550 0.003 0.000 0.290 264 Y C 2.602 178.449 175.900 -0.088 0.000 1.137 264 Y CA 1.723 59.711 58.100 -0.187 0.000 1.163 264 Y CB -0.096 38.263 38.460 -0.167 0.000 0.988 264 Y HN -0.016 nan 8.280 nan 0.000 0.518 265 K N 0.410 120.851 120.400 0.067 0.000 2.209 265 K HA -0.117 4.204 4.320 0.003 0.000 0.204 265 K C 1.015 177.618 176.600 0.006 0.000 1.048 265 K CA 1.184 57.515 56.287 0.073 0.000 0.940 265 K CB -0.062 32.548 32.500 0.184 0.000 0.729 265 K HN 0.262 nan 8.250 nan 0.000 0.451 266 R N 0.523 121.014 120.500 -0.014 0.000 2.702 266 R HA 0.082 4.423 4.340 0.003 0.000 0.314 266 R C 1.172 177.483 176.300 0.018 0.000 1.152 266 R CA -0.184 55.928 56.100 0.020 0.000 1.097 266 R CB 0.365 30.705 30.300 0.067 0.000 1.343 266 R HN 0.128 nan 8.270 nan 0.000 0.575 267 K N 0.738 121.085 120.400 -0.089 0.000 2.015 267 K HA -0.195 4.127 4.320 0.003 0.000 0.216 267 K C 1.353 177.975 176.600 0.036 0.000 1.052 267 K CA 2.216 58.437 56.287 -0.112 0.000 0.937 267 K CB 0.017 32.317 32.500 -0.334 0.000 0.719 267 K HN 0.041 nan 8.250 nan 0.000 0.446 268 T N 0.874 115.435 114.554 0.012 0.000 2.720 268 T HA -0.137 4.215 4.350 0.003 0.000 0.268 268 T C 1.527 176.288 174.700 0.101 0.000 1.037 268 T CA 1.872 64.000 62.100 0.046 0.000 1.144 268 T CB -0.268 68.615 68.868 0.024 0.000 0.864 268 T HN 0.359 nan 8.240 nan 0.000 0.444 269 E N 0.600 120.875 120.200 0.126 0.000 2.077 269 E HA -0.056 4.295 4.350 0.003 0.000 0.193 269 E C 1.693 178.436 176.600 0.237 0.000 0.989 269 E CA 0.816 57.320 56.400 0.173 0.000 0.800 269 E CB -0.453 29.358 29.700 0.184 0.000 0.746 269 E HN 0.464 nan 8.360 nan 0.000 0.452 270 F N 0.692 120.701 119.950 0.100 0.000 2.102 270 F HA -0.156 4.373 4.527 0.003 0.000 0.298 270 F C 1.779 177.661 175.800 0.136 0.000 1.105 270 F CA 1.313 59.381 58.000 0.113 0.000 1.239 270 F CB -0.140 38.860 39.000 -0.000 0.000 0.991 270 F HN -0.042 nan 8.300 nan 0.000 0.474 271 L N 0.025 121.361 121.223 0.189 0.000 2.056 271 L HA -0.246 4.096 4.340 0.003 0.000 0.207 271 L C 2.291 179.218 176.870 0.095 0.000 1.078 271 L CA 1.599 56.510 54.840 0.118 0.000 0.749 271 L CB -0.949 41.175 42.059 0.109 0.000 0.901 271 L HN 0.228 nan 8.230 nan 0.000 0.433 272 N N 0.622 119.383 118.700 0.101 0.000 2.036 272 N HA -0.225 4.516 4.740 0.003 0.000 0.195 272 N C 1.820 177.421 175.510 0.153 0.000 1.037 272 N CA 1.773 54.884 53.050 0.101 0.000 0.855 272 N CB -0.281 38.284 38.487 0.130 0.000 1.033 272 N HN 0.210 nan 8.380 nan 0.000 0.423 273 L N -1.227 120.104 121.223 0.179 0.000 2.017 273 L HA -0.130 4.212 4.340 0.003 0.000 0.208 273 L C 2.192 179.133 176.870 0.119 0.000 1.073 273 L CA 1.277 56.244 54.840 0.211 0.000 0.745 273 L CB -0.587 41.539 42.059 0.111 0.000 0.894 273 L HN 0.184 nan 8.230 nan 0.000 0.432 274 F N 0.845 120.706 119.950 -0.148 0.000 2.113 274 F HA -0.175 4.354 4.527 0.003 0.000 0.297 274 F C 2.403 178.156 175.800 -0.079 0.000 1.103 274 F CA 1.511 59.415 58.000 -0.159 0.000 1.248 274 F CB -0.142 38.698 39.000 -0.266 0.000 0.999 274 F HN 0.098 nan 8.300 nan 0.000 0.475 275 N N 0.422 119.142 118.700 0.034 0.000 2.124 275 N HA -0.129 4.613 4.740 0.003 0.000 0.188 275 N C 1.510 176.940 175.510 -0.133 0.000 1.045 275 N CA 1.417 54.437 53.050 -0.049 0.000 0.846 275 N CB -0.907 37.597 38.487 0.028 0.000 1.020 275 N HN 0.240 nan 8.380 nan 0.000 0.432 276 N N 0.249 118.867 118.700 -0.137 0.000 2.188 276 N HA -0.086 4.656 4.740 0.003 0.000 0.184 276 N C 1.109 176.380 175.510 -0.399 0.000 1.018 276 N CA 0.876 53.751 53.050 -0.293 0.000 0.858 276 N CB -0.308 37.942 38.487 -0.394 0.000 0.989 276 N HN 0.400 nan 8.380 nan 0.000 0.426 277 Y N 0.301 120.532 120.300 -0.115 0.000 2.457 277 Y HA 0.242 4.794 4.550 0.003 0.000 0.263 277 Y C 0.386 176.175 175.900 -0.184 0.000 1.164 277 Y CA -0.240 57.784 58.100 -0.126 0.000 1.274 277 Y CB 0.363 38.770 38.460 -0.088 0.000 1.097 277 Y HN -0.173 nan 8.280 nan 0.000 0.523 278 K N -0.246 120.063 120.400 -0.152 0.000 3.071 278 K HA -0.226 4.096 4.320 0.003 0.000 0.265 278 K C -0.429 175.988 176.600 -0.306 0.000 1.060 278 K CA 0.148 56.270 56.287 -0.274 0.000 0.767 278 K CB -1.884 30.495 32.500 -0.200 0.000 1.241 278 K HN 0.304 nan 8.250 nan 0.000 0.486 279 C N 1.888 121.021 119.300 -0.279 0.000 2.634 279 C HA 0.011 4.472 4.460 0.003 0.000 0.417 279 C C 1.045 175.945 174.990 -0.149 0.000 1.334 279 C CA -0.224 58.682 59.018 -0.186 0.000 1.829 279 C CB 0.070 27.794 27.740 -0.026 0.000 2.665 279 C HN 0.213 nan 8.230 nan 0.000 0.614 280 E N 2.015 122.190 120.200 -0.043 0.000 2.229 280 E HA 0.290 4.642 4.350 0.003 0.000 0.283 280 E C -0.564 176.331 176.600 0.491 0.000 1.030 280 E CA -0.329 56.218 56.400 0.244 0.000 0.836 280 E CB 1.355 31.288 29.700 0.389 0.000 1.068 280 E HN 0.465 nan 8.360 nan 0.000 0.401 281 L N 4.892 126.399 121.223 0.474 0.000 2.272 281 L HA 0.305 4.647 4.340 0.003 0.000 0.289 281 L C -1.498 175.632 176.870 0.434 0.000 1.032 281 L CA -0.444 54.690 54.840 0.490 0.000 0.810 281 L CB 0.264 42.557 42.059 0.390 0.000 1.205 281 L HN 0.291 nan 8.230 nan 0.000 0.422 282 Y N 5.251 125.895 120.300 0.572 0.000 2.429 282 Y HA 0.668 5.220 4.550 0.003 0.000 0.342 282 Y C -0.253 176.074 175.900 0.712 0.000 1.004 282 Y CA -0.673 57.830 58.100 0.673 0.000 1.075 282 Y CB 1.799 40.684 38.460 0.708 0.000 1.214 282 Y HN 0.389 nan 8.280 nan 0.000 0.455 283 I N 2.868 123.962 120.570 0.873 0.000 2.478 283 I HA 0.397 4.569 4.170 0.003 0.000 0.287 283 I C -1.298 175.143 176.117 0.539 0.000 1.042 283 I CA -0.556 61.119 61.300 0.626 0.000 1.067 283 I CB 1.754 39.986 38.000 0.387 0.000 1.233 283 I HN 0.557 nan 8.210 nan 0.000 0.431 284 C N 5.786 125.351 119.300 0.441 0.000 2.522 284 C HA 0.906 5.368 4.460 0.003 0.000 0.344 284 C C 0.395 175.427 174.990 0.070 0.000 1.104 284 C CA 0.662 59.763 59.018 0.137 0.000 1.317 284 C CB -0.264 27.451 27.740 -0.041 0.000 1.896 284 C HN 1.131 nan 8.230 nan 0.000 0.443 285 G N 4.868 113.607 108.800 -0.101 0.000 2.233 285 G HA2 0.112 4.074 3.960 0.003 0.000 0.162 285 G HA3 0.112 4.074 3.960 0.003 0.000 0.162 285 G C -1.227 173.521 174.900 -0.253 0.000 1.327 285 G CA -0.881 44.046 45.100 -0.288 0.000 1.187 285 G HN 0.685 nan 8.290 nan 0.000 0.479 286 K N 1.250 121.547 120.400 -0.173 0.000 2.504 286 K HA 0.197 4.519 4.320 0.003 0.000 0.278 286 K C 1.577 178.117 176.600 -0.100 0.000 1.025 286 K CA 0.816 57.012 56.287 -0.153 0.000 1.093 286 K CB 0.999 33.400 32.500 -0.165 0.000 0.873 286 K HN 0.727 nan 8.250 nan 0.000 0.483 287 K N 0.975 121.316 120.400 -0.098 0.000 2.362 287 K HA -0.039 4.283 4.320 0.003 0.000 0.200 287 K C 1.092 177.646 176.600 -0.077 0.000 1.046 287 K CA 1.373 57.624 56.287 -0.060 0.000 0.952 287 K CB 0.056 32.521 32.500 -0.058 0.000 0.753 287 K HN 0.317 nan 8.250 nan 0.000 0.466 288 S N 0.901 116.532 115.700 -0.116 0.000 2.447 288 S HA 0.033 4.505 4.470 0.003 0.000 0.233 288 S C 1.675 176.234 174.600 -0.069 0.000 1.006 288 S CA 1.022 59.142 58.200 -0.133 0.000 0.957 288 S CB -0.476 62.632 63.200 -0.154 0.000 0.773 288 S HN 0.309 nan 8.310 nan 0.000 0.507 289 I N 1.553 122.101 120.570 -0.036 0.000 2.208 289 I HA -0.252 3.920 4.170 0.003 0.000 0.245 289 I C 2.625 178.770 176.117 0.048 0.000 1.097 289 I CA 1.165 62.467 61.300 0.003 0.000 1.363 289 I CB -0.405 37.619 38.000 0.040 0.000 1.051 289 I HN 0.214 nan 8.210 nan 0.000 0.413 290 R N 0.132 120.692 120.500 0.100 0.000 2.154 290 R HA -0.251 4.091 4.340 0.003 0.000 0.236 290 R C 2.439 178.864 176.300 0.210 0.000 1.121 290 R CA 2.240 58.444 56.100 0.174 0.000 0.915 290 R CB -0.914 29.543 30.300 0.261 0.000 0.856 290 R HN 0.246 nan 8.270 nan 0.000 0.431 291 Y N 0.834 121.118 120.300 -0.026 0.000 2.081 291 Y HA -0.251 4.300 4.550 0.003 0.000 0.280 291 Y C 2.482 178.356 175.900 -0.043 0.000 1.163 291 Y CA 1.241 59.322 58.100 -0.031 0.000 1.135 291 Y CB -0.581 37.858 38.460 -0.036 0.000 0.970 291 Y HN 0.096 nan 8.280 nan 0.000 0.498 292 K N -0.209 120.248 120.400 0.095 0.000 2.097 292 K HA -0.115 4.206 4.320 0.003 0.000 0.205 292 K C 2.002 178.595 176.600 -0.011 0.000 1.050 292 K CA 1.273 57.560 56.287 -0.000 0.000 0.938 292 K CB -0.212 32.239 32.500 -0.081 0.000 0.718 292 K HN 0.133 nan 8.250 nan 0.000 0.442 293 V N 1.277 121.164 119.914 -0.044 0.000 2.307 293 V HA -0.257 3.865 4.120 0.003 0.000 0.245 293 V C 2.422 178.497 176.094 -0.032 0.000 1.045 293 V CA 1.370 63.604 62.300 -0.110 0.000 1.024 293 V CB -0.297 31.467 31.823 -0.099 0.000 0.651 293 V HN 0.374 nan 8.190 nan 0.000 0.449 294 M N -0.264 119.329 119.600 -0.012 0.000 2.149 294 M HA -0.184 4.298 4.480 0.003 0.000 0.261 294 M C 2.092 178.368 176.300 -0.041 0.000 1.064 294 M CA 1.621 56.898 55.300 -0.038 0.000 1.102 294 M CB -1.411 31.151 32.600 -0.064 0.000 1.369 294 M HN 0.439 nan 8.290 nan 0.000 0.408 295 D N 0.646 121.032 120.400 -0.024 0.000 2.117 295 D HA -0.121 4.521 4.640 0.003 0.000 0.197 295 D C 2.019 178.336 176.300 0.028 0.000 0.987 295 D CA 1.073 55.071 54.000 -0.003 0.000 0.829 295 D CB 0.052 40.865 40.800 0.022 0.000 0.961 295 D HN 0.383 nan 8.370 nan 0.000 0.460 296 I N 0.628 121.226 120.570 0.045 0.000 2.286 296 I HA -0.241 3.931 4.170 0.003 0.000 0.248 296 I C 2.305 178.447 176.117 0.041 0.000 1.115 296 I CA 0.561 61.890 61.300 0.048 0.000 1.392 296 I CB -0.117 37.903 38.000 0.034 0.000 1.065 296 I HN 0.041 nan 8.210 nan 0.000 0.418 297 L N 0.212 121.441 121.223 0.011 0.000 2.478 297 L HA -0.075 4.267 4.340 0.003 0.000 0.223 297 L C 1.861 178.722 176.870 -0.015 0.000 1.140 297 L CA 0.921 55.736 54.840 -0.042 0.000 0.842 297 L CB -0.307 41.633 42.059 -0.199 0.000 0.953 297 L HN 0.205 nan 8.230 nan 0.000 0.452 298 K N -0.774 119.621 120.400 -0.009 0.000 2.373 298 K HA 0.106 4.428 4.320 0.003 0.000 0.200 298 K C 1.002 177.604 176.600 0.004 0.000 1.054 298 K CA -0.073 56.210 56.287 -0.007 0.000 1.065 298 K CB 0.756 33.241 32.500 -0.025 0.000 0.886 298 K HN 0.227 nan 8.250 nan 0.000 0.546 305 E N 3.544 123.760 120.200 0.027 0.000 3.968 305 E HA 0.065 4.417 4.350 0.003 0.000 0.219 305 E C 1.149 177.757 176.600 0.014 0.000 1.310 305 E CA -0.191 56.217 56.400 0.014 0.000 1.622 305 E CB -0.301 29.402 29.700 0.005 0.000 1.730 305 E HN 0.225 nan 8.360 nan 0.000 0.629 306 K N 1.498 121.903 120.400 0.008 0.000 2.286 306 K HA -0.079 4.242 4.320 0.003 0.000 0.203 306 K C 2.003 178.607 176.600 0.007 0.000 1.045 306 K CA 1.554 57.840 56.287 -0.001 0.000 0.935 306 K CB 0.006 32.500 32.500 -0.010 0.000 0.737 306 K HN 0.083 nan 8.250 nan 0.000 0.460 307 K N 0.205 120.629 120.400 0.040 0.000 2.211 307 K HA -0.095 4.227 4.320 0.003 0.000 0.203 307 K C 1.800 178.469 176.600 0.114 0.000 1.050 307 K CA 1.073 57.424 56.287 0.106 0.000 0.945 307 K CB 0.055 32.681 32.500 0.209 0.000 0.732 307 K HN 0.136 nan 8.250 nan 0.000 0.451 308 K N 1.104 121.533 120.400 0.047 0.000 2.209 308 K HA -0.150 4.172 4.320 0.003 0.000 0.204 308 K C 1.909 178.479 176.600 -0.050 0.000 1.048 308 K CA 1.029 57.320 56.287 0.006 0.000 0.940 308 K CB 0.017 32.510 32.500 -0.010 0.000 0.729 308 K HN -0.070 nan 8.250 nan 0.000 0.451 309 K N 1.013 121.387 120.400 -0.043 0.000 2.360 309 K HA -0.078 4.243 4.320 0.003 0.000 0.201 309 K C 1.565 178.082 176.600 -0.137 0.000 1.046 309 K CA 1.009 57.250 56.287 -0.078 0.000 0.945 309 K CB 0.180 32.661 32.500 -0.031 0.000 0.750 309 K HN 0.030 nan 8.250 nan 0.000 0.464 310 R N -0.632 119.821 120.500 -0.078 0.000 2.290 310 R HA 0.137 4.478 4.340 0.003 0.000 0.197 310 R C -0.403 175.835 176.300 -0.103 0.000 0.913 310 R CA 0.067 56.154 56.100 -0.020 0.000 1.040 310 R CB 0.759 31.085 30.300 0.044 0.000 0.992 310 R HN -0.072 nan 8.270 nan 0.000 0.500 311 V N 2.696 122.480 119.914 -0.217 0.000 2.407 311 V HA 0.197 4.319 4.120 0.003 0.000 0.278 311 V C -0.151 175.688 176.094 -0.425 0.000 1.037 311 V CA -0.493 61.709 62.300 -0.164 0.000 0.900 311 V CB 1.286 33.094 31.823 -0.025 0.000 0.983 311 V HN 0.210 nan 8.190 nan 0.000 0.459 312 H N 3.329 122.366 119.070 -0.055 0.000 2.538 312 H HA 0.696 5.253 4.556 0.003 0.000 0.353 312 H C -1.207 174.356 175.328 0.392 0.000 1.109 312 H CA -0.605 55.468 56.048 0.041 0.000 1.192 312 H CB 2.501 32.027 29.762 -0.394 0.000 1.555 312 H HN 0.409 nan 8.280 nan 0.000 0.518 313 V N 2.406 122.648 119.914 0.547 0.000 2.623 313 V HA 0.196 4.317 4.120 0.003 0.000 0.304 313 V C -0.195 176.047 176.094 0.247 0.000 1.054 313 V CA -0.688 61.860 62.300 0.413 0.000 0.882 313 V CB 2.428 34.392 31.823 0.236 0.000 1.002 313 V HN 0.796 nan 8.190 nan 0.000 0.424 314 E N 3.686 123.872 120.200 -0.023 0.000 2.373 314 E HA 0.587 4.939 4.350 0.003 0.000 0.251 314 E C -1.262 175.317 176.600 -0.036 0.000 0.923 314 E CA -0.406 55.875 56.400 -0.199 0.000 0.798 314 E CB 1.895 31.129 29.700 -0.776 0.000 1.303 314 E HN 0.674 nan 8.360 nan 0.000 0.412 315 V N 1.820 121.773 119.914 0.065 0.000 2.715 315 V HA 0.856 4.978 4.120 0.003 0.000 0.310 315 V C -0.791 175.395 176.094 0.154 0.000 1.054 315 V CA -0.472 61.858 62.300 0.050 0.000 0.928 315 V CB 0.708 32.541 31.823 0.016 0.000 1.007 315 V HN 0.643 nan 8.190 nan 0.000 0.437 316 Y N 0.000 120.278 120.300 -0.036 0.000 2.660 316 Y HA 0.000 4.552 4.550 0.003 0.000 0.201 316 Y CA 0.000 58.077 58.100 -0.038 0.000 1.940 316 Y CB 0.000 38.424 38.460 -0.059 0.000 1.050 316 Y HN 0.000 nan 8.280 nan 0.000 0.758