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 1fcq_1_A DATA FIRST_RESID 10 DATA SEQUENCE EFNVYWNVPT FMcHKYGLRF EEVSEKYGIL QNWMDKFRGE EIAILYDPGM DATA SEQUENCE FPALLXXXXX XXVARNGGVP QLGNLTKHLQ VFRDHLINQI PDKSFPGVGV DATA SEQUENCE IDFESWRPIF RQNWASLQPY KKLSVEVVRR EHPFWDDQRV EQEAKRRFEK DATA SEQUENCE YGQLFMEETL KAAKRMRPAA NWGYYAYPYc YNLTPNQPSA QcEATTMQEN DATA SEQUENCE DKMSWLFESE DVLLPSVYLR WNLTSGERVG LVGGRVKEAL RIARQMTTSR DATA SEQUENCE KKVLPYYWYK YQDRRDTDLS RADLEATLRK ITDLGADGFI IWGSSDDINT DATA SEQUENCE KAKcLQFREY LNNELGPAVK R 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 10 E HA 0.000 nan 4.350 nan 0.000 0.291 10 E C 0.000 176.705 176.600 0.175 0.000 1.382 10 E CA 0.000 56.460 56.400 0.099 0.000 0.976 10 E CB 0.000 29.731 29.700 0.052 0.000 0.812 11 F N 3.510 123.453 119.950 -0.012 0.000 2.553 11 F HA 0.493 5.540 4.527 0.867 0.000 0.335 11 F C -1.274 174.478 175.800 -0.080 0.000 1.148 11 F CA -0.369 57.622 58.000 -0.016 0.000 0.963 11 F CB 1.126 40.129 39.000 0.005 0.000 1.217 11 F HN 0.333 nan 8.300 nan 0.000 0.441 12 N N 4.667 123.094 118.700 -0.455 0.000 2.417 12 N HA 0.562 5.820 4.740 0.864 0.000 0.274 12 N C -1.552 173.528 175.510 -0.716 0.000 0.987 12 N CA -0.714 52.038 53.050 -0.496 0.000 0.912 12 N CB 2.349 40.590 38.487 -0.410 0.000 1.177 12 N HN 0.205 nan 8.380 nan 0.000 0.490 13 V N 3.047 122.552 119.914 -0.681 0.000 2.394 13 V HA 0.323 4.961 4.120 0.864 0.000 0.282 13 V C -0.787 174.997 176.094 -0.517 0.000 1.031 13 V CA -0.543 61.326 62.300 -0.718 0.000 0.881 13 V CB 0.042 31.431 31.823 -0.723 0.000 0.982 13 V HN 0.569 nan 8.190 nan 0.000 0.451 14 Y N 2.409 122.595 120.300 -0.190 0.000 2.360 14 Y HA 0.343 5.417 4.550 0.873 0.000 0.337 14 Y C 0.070 176.066 175.900 0.161 0.000 1.039 14 Y CA -0.536 57.563 58.100 -0.001 0.000 1.109 14 Y CB 1.577 40.014 38.460 -0.039 0.000 1.201 14 Y HN 0.670 nan 8.280 nan 0.000 0.458 15 W N 5.815 127.218 121.300 0.170 0.000 2.387 15 W HA 0.185 5.366 4.660 0.868 0.000 0.310 15 W C -0.360 176.282 176.519 0.205 0.000 1.181 15 W CA -0.064 57.392 57.345 0.186 0.000 1.333 15 W CB 0.673 30.238 29.460 0.175 0.000 1.286 15 W HN 0.699 nan 8.180 nan 0.000 0.455 16 N N 5.150 123.799 118.700 -0.086 0.000 2.433 16 N HA 0.090 5.348 4.740 0.864 0.000 0.270 16 N C -1.361 174.106 175.510 -0.071 0.000 1.354 16 N CA -0.083 52.967 53.050 0.001 0.000 0.889 16 N CB 0.634 39.207 38.487 0.143 0.000 1.285 16 N HN 0.025 nan 8.380 nan 0.000 0.503 17 V N 2.591 122.144 119.914 -0.601 0.000 2.481 17 V HA 0.362 5.000 4.120 0.864 0.000 0.286 17 V C -1.871 174.070 176.094 -0.255 0.000 1.042 17 V CA -1.382 60.532 62.300 -0.643 0.000 0.928 17 V CB 1.614 32.719 31.823 -1.197 0.000 0.986 17 V HN 0.188 nan 8.190 nan 0.000 0.462 18 P HA 0.100 nan 4.420 nan 0.000 0.218 18 P C 0.926 177.962 177.300 -0.440 0.000 1.793 18 P CA -0.110 62.793 63.100 -0.328 0.000 0.941 18 P CB -0.356 30.903 31.700 -0.735 0.000 1.919 19 T N -3.019 111.428 114.554 -0.179 0.000 3.098 19 T HA -0.152 4.716 4.350 0.864 0.000 0.266 19 T C 1.427 175.952 174.700 -0.291 0.000 1.145 19 T CA 0.270 62.210 62.100 -0.266 0.000 1.092 19 T CB -1.307 67.358 68.868 -0.338 0.000 0.908 19 T HN 0.196 nan 8.240 nan 0.000 0.526 20 F N 1.658 121.393 119.950 -0.359 0.000 2.250 20 F HA 0.058 5.103 4.527 0.863 0.000 0.301 20 F C 1.989 177.410 175.800 -0.631 0.000 1.077 20 F CA 0.590 58.064 58.000 -0.877 0.000 1.348 20 F CB -1.060 37.724 39.000 -0.359 0.000 1.040 20 F HN 0.069 nan 8.300 nan 0.000 0.509 21 M N -0.145 118.692 119.600 -1.271 0.000 2.460 21 M HA -0.108 4.891 4.480 0.864 0.000 0.263 21 M C 1.467 177.569 176.300 -0.330 0.000 1.071 21 M CA 0.951 55.762 55.300 -0.816 0.000 1.096 21 M CB -0.774 31.341 32.600 -0.808 0.000 1.408 21 M HN 0.353 nan 8.290 nan 0.000 0.463 22 c N -1.193 117.316 118.600 -0.152 0.000 2.799 22 c HA 0.076 5.164 4.570 0.864 0.000 0.267 22 c C 2.144 176.384 174.090 0.251 0.000 1.257 22 c CA -0.168 56.299 56.329 0.231 0.000 1.702 22 c CB -1.572 41.233 42.510 0.492 0.000 1.934 22 c HN 0.568 nan 8.230 nan 0.000 0.594 23 H N 2.268 121.368 119.070 0.050 0.000 2.421 23 H HA -0.152 4.922 4.556 0.864 0.000 0.298 23 H C 2.269 177.560 175.328 -0.062 0.000 1.087 23 H CA 1.400 57.475 56.048 0.045 0.000 1.330 23 H CB -0.033 29.769 29.762 0.066 0.000 1.388 23 H HN 0.607 nan 8.280 nan 0.000 0.526 24 K N 0.983 121.306 120.400 -0.128 0.000 2.280 24 K HA -0.168 4.670 4.320 0.864 0.000 0.202 24 K C 0.552 176.998 176.600 -0.256 0.000 1.047 24 K CA 1.564 57.690 56.287 -0.269 0.000 0.942 24 K CB -0.190 32.025 32.500 -0.475 0.000 0.739 24 K HN 0.468 nan 8.250 nan 0.000 0.457 25 Y N 0.446 120.798 120.300 0.087 0.000 2.468 25 Y HA 0.275 5.343 4.550 0.863 0.000 0.268 25 Y C 1.177 177.113 175.900 0.061 0.000 1.177 25 Y CA -0.217 57.923 58.100 0.067 0.000 1.265 25 Y CB 0.846 39.347 38.460 0.068 0.000 1.103 25 Y HN 0.313 nan 8.280 nan 0.000 0.522 26 G N 1.091 109.984 108.800 0.155 0.000 2.137 26 G HA2 -0.281 4.197 3.960 0.864 0.000 0.237 26 G HA3 -0.281 4.197 3.960 0.864 0.000 0.237 26 G C -0.366 174.585 174.900 0.085 0.000 1.002 26 G CA -0.170 44.986 45.100 0.092 0.000 0.702 26 G HN 0.312 nan 8.290 nan 0.000 0.515 27 L N -0.009 121.317 121.223 0.171 0.000 2.301 27 L HA 0.505 5.364 4.340 0.864 0.000 0.278 27 L C 1.514 178.558 176.870 0.289 0.000 1.022 27 L CA -0.831 54.090 54.840 0.135 0.000 0.854 27 L CB 1.184 43.355 42.059 0.186 0.000 1.226 27 L HN 0.069 nan 8.230 nan 0.000 0.429 28 R N 2.256 122.803 120.500 0.078 0.000 2.334 28 R HA 0.172 5.030 4.340 0.864 0.000 0.216 28 R C -0.189 176.246 176.300 0.226 0.000 0.905 28 R CA -0.181 55.927 56.100 0.014 0.000 1.064 28 R CB 0.138 30.315 30.300 -0.205 0.000 1.046 28 R HN 0.485 nan 8.270 nan 0.000 0.508 29 F N 0.925 120.889 119.950 0.023 0.000 3.067 29 F HA -0.251 4.796 4.527 0.867 0.000 0.279 29 F C 0.744 176.468 175.800 -0.127 0.000 0.945 29 F CA 0.624 58.613 58.000 -0.017 0.000 0.948 29 F CB -1.564 37.488 39.000 0.087 0.000 0.898 29 F HN 0.131 nan 8.300 nan 0.000 0.746 30 E N 0.583 120.747 120.200 -0.060 0.000 2.204 30 E HA -0.207 4.661 4.350 0.864 0.000 0.195 30 E C 2.136 178.649 176.600 -0.145 0.000 0.990 30 E CA 1.199 57.537 56.400 -0.102 0.000 0.821 30 E CB -0.182 29.450 29.700 -0.114 0.000 0.750 30 E HN 0.698 nan 8.360 nan 0.000 0.477 31 E N 1.231 121.330 120.200 -0.169 0.000 2.265 31 E HA -0.148 4.720 4.350 0.864 0.000 0.196 31 E C 1.943 178.409 176.600 -0.223 0.000 0.996 31 E CA 0.880 57.130 56.400 -0.250 0.000 0.832 31 E CB -0.437 29.113 29.700 -0.249 0.000 0.756 31 E HN 0.191 nan 8.360 nan 0.000 0.491 32 V N 2.302 122.110 119.914 -0.177 0.000 2.250 32 V HA -0.331 4.307 4.120 0.864 0.000 0.250 32 V C 2.769 178.774 176.094 -0.149 0.000 1.060 32 V CA 2.648 64.794 62.300 -0.257 0.000 1.030 32 V CB -0.761 30.602 31.823 -0.768 0.000 0.643 32 V HN 0.534 nan 8.190 nan 0.000 0.445 33 S N -1.115 114.489 115.700 -0.160 0.000 2.441 33 S HA -0.003 4.985 4.470 0.864 0.000 0.224 33 S C 1.726 176.252 174.600 -0.123 0.000 1.043 33 S CA 0.579 58.716 58.200 -0.105 0.000 0.948 33 S CB -0.193 62.964 63.200 -0.072 0.000 0.810 33 S HN 0.680 nan 8.310 nan 0.000 0.504 34 E N 1.552 121.655 120.200 -0.161 0.000 2.152 34 E HA 0.021 4.890 4.350 0.864 0.000 0.192 34 E C 1.806 178.264 176.600 -0.237 0.000 0.983 34 E CA 0.808 57.107 56.400 -0.168 0.000 0.818 34 E CB 0.010 29.615 29.700 -0.157 0.000 0.758 34 E HN 0.559 nan 8.360 nan 0.000 0.467 35 K N -0.561 119.597 120.400 -0.403 0.000 2.329 35 K HA 0.091 4.929 4.320 0.864 0.000 0.198 35 K C 1.292 177.571 176.600 -0.535 0.000 1.085 35 K CA 0.328 56.263 56.287 -0.587 0.000 0.961 35 K CB 0.378 32.285 32.500 -0.987 0.000 0.971 35 K HN 0.123 nan 8.250 nan 0.000 0.502 36 Y N 0.193 120.446 120.300 -0.078 0.000 2.458 36 Y HA 0.183 5.251 4.550 0.863 0.000 0.256 36 Y C 1.200 177.072 175.900 -0.046 0.000 1.159 36 Y CA 0.006 58.072 58.100 -0.057 0.000 1.261 36 Y CB 1.061 39.484 38.460 -0.062 0.000 1.119 36 Y HN 0.217 nan 8.280 nan 0.000 0.524 37 G N 1.594 110.408 108.800 0.024 0.000 2.160 37 G HA2 -0.314 4.164 3.960 0.864 0.000 0.251 37 G HA3 -0.314 4.164 3.960 0.864 0.000 0.251 37 G C -0.053 174.836 174.900 -0.018 0.000 1.008 37 G CA 0.050 45.148 45.100 -0.003 0.000 0.724 37 G HN 0.343 nan 8.290 nan 0.000 0.514 38 I N 0.676 121.244 120.570 -0.004 0.000 2.428 38 I HA 0.323 5.012 4.170 0.864 0.000 0.289 38 I C 1.211 177.295 176.117 -0.054 0.000 1.019 38 I CA -0.883 60.401 61.300 -0.026 0.000 1.351 38 I CB 1.049 39.092 38.000 0.070 0.000 1.412 38 I HN -0.040 nan 8.210 nan 0.000 0.513 39 L N 6.298 127.441 121.223 -0.134 0.000 2.410 39 L HA 0.210 5.068 4.340 0.864 0.000 0.273 39 L C 0.008 176.921 176.870 0.072 0.000 1.144 39 L CA 0.301 55.075 54.840 -0.110 0.000 0.863 39 L CB 0.219 42.066 42.059 -0.353 0.000 1.140 39 L HN 0.627 nan 8.230 nan 0.000 0.463 40 Q N 3.119 122.980 119.800 0.102 0.000 2.323 40 Q HA 0.286 5.144 4.340 0.864 0.000 0.271 40 Q C -0.885 175.233 176.000 0.197 0.000 1.048 40 Q CA -0.918 54.989 55.803 0.174 0.000 0.792 40 Q CB 1.805 30.577 28.738 0.057 0.000 1.280 40 Q HN 0.540 nan 8.270 nan 0.000 0.441 41 N N 2.158 121.011 118.700 0.256 0.000 2.407 41 N HA -0.076 5.182 4.740 0.864 0.000 0.250 41 N C -0.721 174.948 175.510 0.264 0.000 1.236 41 N CA 0.254 53.459 53.050 0.258 0.000 0.879 41 N CB 0.308 38.942 38.487 0.244 0.000 1.088 41 N HN 0.561 nan 8.380 nan 0.000 0.450 42 W N 4.038 125.398 121.300 0.100 0.000 2.314 42 W HA -0.067 5.110 4.660 0.861 0.000 0.339 42 W C 0.698 177.276 176.519 0.098 0.000 1.293 42 W CA 0.109 57.502 57.345 0.079 0.000 1.288 42 W CB 0.109 29.605 29.460 0.061 0.000 1.186 42 W HN 0.449 nan 8.180 nan 0.000 0.566 43 M N 4.472 123.703 119.600 -0.616 0.000 2.762 43 M HA -0.359 4.640 4.480 0.864 0.000 0.190 43 M C 0.676 176.899 176.300 -0.129 0.000 0.586 43 M CA 1.975 56.925 55.300 -0.583 0.000 0.620 43 M CB -2.637 29.409 32.600 -0.925 0.000 2.269 43 M HN 0.758 nan 8.290 nan 0.000 0.563 44 D N 0.632 121.063 120.400 0.051 0.000 2.772 44 D HA -0.163 4.996 4.640 0.864 0.000 0.233 44 D C 0.159 176.718 176.300 0.431 0.000 1.143 44 D CA 1.450 55.626 54.000 0.292 0.000 0.700 44 D CB -0.097 40.925 40.800 0.370 0.000 1.076 44 D HN 0.622 nan 8.370 nan 0.000 0.430 45 K N -0.504 120.067 120.400 0.286 0.000 2.258 45 K HA 0.135 4.974 4.320 0.864 0.000 0.264 45 K C 1.156 177.918 176.600 0.271 0.000 1.007 45 K CA -0.523 55.909 56.287 0.241 0.000 0.941 45 K CB 0.269 32.869 32.500 0.168 0.000 0.966 45 K HN 0.036 nan 8.250 nan 0.000 0.480 46 F N 2.122 122.046 119.950 -0.043 0.000 2.146 46 F HA -0.043 5.001 4.527 0.862 0.000 0.298 46 F C 0.470 176.259 175.800 -0.019 0.000 1.096 46 F CA 1.297 59.285 58.000 -0.020 0.000 1.275 46 F CB 0.328 39.175 39.000 -0.255 0.000 1.008 46 F HN 0.314 nan 8.300 nan 0.000 0.480 47 R N -0.236 120.202 120.500 -0.103 0.000 2.393 47 R HA 0.560 5.418 4.340 0.864 0.000 0.315 47 R C -0.168 176.081 176.300 -0.086 0.000 0.952 47 R CA -0.023 55.949 56.100 -0.213 0.000 0.842 47 R CB 1.280 31.429 30.300 -0.251 0.000 1.163 47 R HN 0.309 nan 8.270 nan 0.000 0.450 48 G N 0.850 109.621 108.800 -0.047 0.000 2.753 48 G HA2 0.022 4.500 3.960 0.864 0.000 0.303 48 G HA3 0.022 4.500 3.960 0.864 0.000 0.303 48 G C 0.108 175.118 174.900 0.185 0.000 1.242 48 G CA -0.505 44.644 45.100 0.081 0.000 0.810 48 G HN 0.481 nan 8.290 nan 0.000 0.515 49 E N 0.254 120.593 120.200 0.233 0.000 2.268 49 E HA -0.070 4.798 4.350 0.864 0.000 0.195 49 E C 1.242 177.982 176.600 0.233 0.000 0.995 49 E CA 1.296 57.855 56.400 0.265 0.000 0.836 49 E CB 0.001 29.791 29.700 0.150 0.000 0.763 49 E HN 0.442 nan 8.360 nan 0.000 0.491 50 E N 0.566 120.907 120.200 0.236 0.000 2.102 50 E HA 0.271 5.139 4.350 0.864 0.000 0.190 50 E C 1.059 177.770 176.600 0.185 0.000 0.971 50 E CA 0.278 56.828 56.400 0.249 0.000 0.821 50 E CB 0.783 30.674 29.700 0.317 0.000 0.777 50 E HN 0.298 nan 8.360 nan 0.000 0.460 51 I N -1.034 119.643 120.570 0.178 0.000 2.842 51 I HA 0.475 5.163 4.170 0.864 0.000 0.297 51 I C -2.095 173.992 176.117 -0.049 0.000 1.380 51 I CA -0.777 60.549 61.300 0.043 0.000 1.018 51 I CB 2.041 40.003 38.000 -0.064 0.000 1.311 51 I HN -0.089 nan 8.210 nan 0.000 0.439 52 A N 7.312 130.047 122.820 -0.143 0.000 2.465 52 A HA 0.662 5.501 4.320 0.864 0.000 0.292 52 A C -1.766 175.637 177.584 -0.303 0.000 1.041 52 A CA -0.361 51.462 52.037 -0.356 0.000 0.718 52 A CB 1.290 19.945 19.000 -0.575 0.000 1.266 52 A HN 0.725 nan 8.150 nan 0.000 0.403 53 I N 2.857 123.191 120.570 -0.393 0.000 2.412 53 I HA 0.599 5.288 4.170 0.864 0.000 0.296 53 I C -1.221 174.659 176.117 -0.395 0.000 0.987 53 I CA -1.175 59.923 61.300 -0.337 0.000 1.180 53 I CB 1.112 38.905 38.000 -0.344 0.000 1.340 53 I HN 0.603 nan 8.210 nan 0.000 0.455 54 L N 8.312 129.406 121.223 -0.214 0.000 2.276 54 L HA 0.373 5.231 4.340 0.864 0.000 0.286 54 L C -1.173 175.666 176.870 -0.051 0.000 1.024 54 L CA -0.588 54.191 54.840 -0.102 0.000 0.826 54 L CB 0.833 42.958 42.059 0.111 0.000 1.211 54 L HN 0.552 nan 8.230 nan 0.000 0.422 55 Y N 2.149 122.514 120.300 0.108 0.000 2.486 55 Y HA 0.029 5.094 4.550 0.858 0.000 0.348 55 Y C 0.671 176.649 175.900 0.130 0.000 1.000 55 Y CA -0.459 57.701 58.100 0.101 0.000 1.253 55 Y CB 0.554 39.068 38.460 0.090 0.000 1.140 55 Y HN 0.650 nan 8.280 nan 0.000 0.526 56 D N 3.180 123.793 120.400 0.356 0.000 2.735 56 D HA -0.153 5.005 4.640 0.864 0.000 0.235 56 D C -2.562 174.005 176.300 0.445 0.000 1.175 56 D CA -0.168 54.064 54.000 0.387 0.000 0.683 56 D CB -0.041 40.928 40.800 0.282 0.000 1.008 56 D HN 0.209 nan 8.370 nan 0.000 0.416 57 P HA 0.469 nan 4.420 nan 0.000 0.277 57 P C 1.159 178.902 177.300 0.738 0.000 1.240 57 P CA 0.759 64.215 63.100 0.594 0.000 0.798 57 P CB 1.322 33.390 31.700 0.614 0.000 0.979 58 G N 2.104 111.337 108.800 0.721 0.000 2.498 58 G HA2 -0.248 4.230 3.960 0.864 0.000 0.245 58 G HA3 -0.248 4.230 3.960 0.864 0.000 0.245 58 G C -0.397 174.745 174.900 0.403 0.000 1.204 58 G CA 0.226 45.536 45.100 0.350 0.000 0.933 58 G HN 0.692 nan 8.290 nan 0.000 0.574 59 M N 0.163 120.064 119.600 0.501 0.000 3.269 59 M HA 0.534 5.532 4.480 0.864 0.000 0.340 59 M C -0.683 175.757 176.300 0.233 0.000 1.662 59 M CA -0.441 55.068 55.300 0.347 0.000 0.547 59 M CB 0.118 32.860 32.600 0.237 0.000 1.449 59 M HN 0.343 nan 8.290 nan 0.000 0.459 60 F N 2.448 122.468 119.950 0.117 0.000 2.572 60 F HA 0.227 5.151 4.527 0.661 0.000 0.370 60 F C -1.721 174.065 175.800 -0.023 0.000 1.103 60 F CA -0.873 56.999 58.000 -0.213 0.000 1.286 60 F CB 0.197 39.048 39.000 -0.248 0.000 1.105 60 F HN 0.284 nan 8.300 nan 0.000 0.583 61 P HA 0.180 nan 4.420 nan 0.000 0.262 61 P C -1.014 176.568 177.300 0.471 0.000 1.182 61 P CA 0.342 63.531 63.100 0.148 0.000 0.761 61 P CB 0.625 32.270 31.700 -0.091 0.000 0.795 62 A N 3.305 126.369 122.820 0.406 0.000 2.610 62 A HA 0.630 5.468 4.320 0.864 0.000 0.291 62 A C -1.704 176.095 177.584 0.359 0.000 1.086 62 A CA -0.633 51.724 52.037 0.533 0.000 0.677 62 A CB 0.896 20.137 19.000 0.402 0.000 1.278 62 A HN 0.384 nan 8.150 nan 0.000 0.414 63 L N 1.801 123.221 121.223 0.328 0.000 2.276 63 L HA 0.544 5.402 4.340 0.864 0.000 0.286 63 L C -0.587 176.325 176.870 0.071 0.000 1.024 63 L CA -0.159 54.708 54.840 0.044 0.000 0.826 63 L CB 0.870 42.761 42.059 -0.280 0.000 1.211 63 L HN 0.614 nan 8.230 nan 0.000 0.422 73 A N 3.418 126.255 122.820 0.028 0.000 2.276 73 A HA 0.773 5.612 4.320 0.864 0.000 0.300 73 A C -0.005 177.621 177.584 0.070 0.000 1.235 73 A CA -0.352 51.713 52.037 0.048 0.000 0.867 73 A CB 0.439 19.457 19.000 0.031 0.000 1.137 73 A HN 0.854 nan 8.150 nan 0.000 0.527 74 R N 3.127 123.691 120.500 0.107 0.000 2.265 74 R HA 0.240 5.098 4.340 0.864 0.000 0.319 74 R C 0.259 176.628 176.300 0.114 0.000 1.006 74 R CA -0.137 56.032 56.100 0.115 0.000 0.880 74 R CB 0.070 30.460 30.300 0.149 0.000 1.077 74 R HN 0.990 nan 8.270 nan 0.000 0.454 75 N N 3.103 121.858 118.700 0.092 0.000 2.705 75 N HA -0.264 4.994 4.740 0.864 0.000 0.255 75 N C 0.410 175.948 175.510 0.046 0.000 1.008 75 N CA 0.703 53.800 53.050 0.078 0.000 0.742 75 N CB -0.613 37.934 38.487 0.099 0.000 0.906 75 N HN 1.090 nan 8.380 nan 0.000 0.541 76 G N -1.461 107.363 108.800 0.040 0.000 2.268 76 G HA2 -0.215 4.263 3.960 0.864 0.000 0.240 76 G HA3 -0.215 4.263 3.960 0.864 0.000 0.240 76 G C 1.181 176.104 174.900 0.037 0.000 1.010 76 G CA 0.886 45.997 45.100 0.017 0.000 0.618 76 G HN 1.636 nan 8.290 nan 0.000 0.516 77 G N -1.382 107.472 108.800 0.089 0.000 4.655 77 G HA2 -0.027 4.451 3.960 0.864 0.000 0.220 77 G HA3 -0.027 4.451 3.960 0.864 0.000 0.220 77 G C 1.171 176.222 174.900 0.251 0.000 1.403 77 G CA 2.247 47.439 45.100 0.153 0.000 0.931 77 G HN 2.275 nan 8.290 nan 0.000 0.654 78 V N -0.812 119.178 119.914 0.128 0.000 2.612 78 V HA 0.724 5.362 4.120 0.864 0.000 0.301 78 V C -0.482 175.510 176.094 -0.169 0.000 1.046 78 V CA -1.056 61.281 62.300 0.063 0.000 0.946 78 V CB 1.644 33.560 31.823 0.156 0.000 1.003 78 V HN 0.275 nan 8.190 nan 0.000 0.459 79 P HA -0.198 nan 4.420 nan 0.000 0.218 79 P C 1.394 178.567 177.300 -0.212 0.000 1.148 79 P CA 1.547 64.330 63.100 -0.528 0.000 0.822 79 P CB 0.138 31.346 31.700 -0.820 0.000 0.784 80 Q N -0.142 119.549 119.800 -0.182 0.000 2.437 80 Q HA -0.053 4.805 4.340 0.864 0.000 0.210 80 Q C 1.621 177.437 176.000 -0.307 0.000 0.972 80 Q CA 1.051 56.673 55.803 -0.301 0.000 0.903 80 Q CB -0.805 27.867 28.738 -0.109 0.000 0.967 80 Q HN 0.354 nan 8.270 nan 0.000 0.486 81 L N 0.652 121.777 121.223 -0.164 0.000 2.808 81 L HA 0.373 5.231 4.340 0.864 0.000 0.246 81 L C 0.917 177.750 176.870 -0.062 0.000 1.153 81 L CA -0.189 54.584 54.840 -0.113 0.000 0.956 81 L CB 0.610 42.631 42.059 -0.064 0.000 1.270 81 L HN 0.098 nan 8.230 nan 0.000 0.528 82 G N -0.208 108.566 108.800 -0.044 0.000 2.507 82 G HA2 0.066 4.544 3.960 0.864 0.000 0.271 82 G HA3 0.066 4.544 3.960 0.864 0.000 0.271 82 G C -0.440 174.609 174.900 0.249 0.000 1.189 82 G CA -0.314 44.824 45.100 0.063 0.000 0.859 82 G HN 0.019 nan 8.290 nan 0.000 0.542 83 N N 1.953 120.804 118.700 0.252 0.000 2.500 83 N HA 0.094 5.352 4.740 0.864 0.000 0.236 83 N C 1.287 176.949 175.510 0.254 0.000 1.022 83 N CA -0.445 52.717 53.050 0.186 0.000 0.935 83 N CB 1.098 39.650 38.487 0.107 0.000 1.147 83 N HN 0.404 nan 8.380 nan 0.000 0.512 84 L N 2.829 124.101 121.223 0.082 0.000 2.027 84 L HA -0.167 4.691 4.340 0.864 0.000 0.206 84 L C 2.138 178.944 176.870 -0.107 0.000 1.074 84 L CA 1.715 56.397 54.840 -0.263 0.000 0.745 84 L CB -0.438 41.333 42.059 -0.481 0.000 0.898 84 L HN 0.645 nan 8.230 nan 0.000 0.433 85 T N -2.809 111.705 114.554 -0.068 0.000 2.746 85 T HA -0.297 4.571 4.350 0.864 0.000 0.267 85 T C 1.888 176.570 174.700 -0.029 0.000 1.039 85 T CA 1.548 63.612 62.100 -0.059 0.000 1.142 85 T CB -0.298 68.542 68.868 -0.048 0.000 0.866 85 T HN 0.257 nan 8.240 nan 0.000 0.444 86 K N 0.388 120.799 120.400 0.019 0.000 2.026 86 K HA -0.252 4.586 4.320 0.864 0.000 0.208 86 K C 2.492 179.119 176.600 0.044 0.000 1.048 86 K CA 1.584 57.891 56.287 0.034 0.000 0.929 86 K CB -0.481 32.059 32.500 0.068 0.000 0.713 86 K HN 0.668 nan 8.250 nan 0.000 0.439 87 H N 0.785 119.864 119.070 0.015 0.000 2.319 87 H HA -0.133 4.907 4.556 0.807 0.000 0.299 87 H C 2.061 177.353 175.328 -0.060 0.000 1.092 87 H CA 1.929 57.970 56.048 -0.011 0.000 1.302 87 H CB -0.067 29.732 29.762 0.063 0.000 1.373 87 H HN 0.202 nan 8.280 nan 0.000 0.497 88 L N 0.583 121.620 121.223 -0.310 0.000 2.141 88 L HA -0.181 4.677 4.340 0.864 0.000 0.209 88 L C 2.951 179.722 176.870 -0.165 0.000 1.094 88 L CA 0.986 55.639 54.840 -0.312 0.000 0.763 88 L CB -0.386 41.554 42.059 -0.199 0.000 0.908 88 L HN 0.374 nan 8.230 nan 0.000 0.437 89 Q N -0.466 119.257 119.800 -0.128 0.000 2.079 89 Q HA -0.155 4.703 4.340 0.864 0.000 0.200 89 Q C 2.405 178.324 176.000 -0.135 0.000 0.974 89 Q CA 1.453 57.195 55.803 -0.103 0.000 0.840 89 Q CB -0.156 28.537 28.738 -0.075 0.000 0.898 89 Q HN 0.389 nan 8.270 nan 0.000 0.430 90 V N 0.688 120.509 119.914 -0.154 0.000 2.358 90 V HA -0.232 4.406 4.120 0.864 0.000 0.246 90 V C 1.966 177.888 176.094 -0.287 0.000 1.047 90 V CA 1.657 63.814 62.300 -0.239 0.000 1.035 90 V CB -0.668 31.045 31.823 -0.183 0.000 0.658 90 V HN 0.278 nan 8.190 nan 0.000 0.452 91 F N 1.404 121.140 119.950 -0.357 0.000 2.095 91 F HA -0.203 4.879 4.527 0.925 0.000 0.298 91 F C 2.659 178.358 175.800 -0.169 0.000 1.104 91 F CA 2.239 60.078 58.000 -0.268 0.000 1.232 91 F CB -0.391 38.325 39.000 -0.472 0.000 0.987 91 F HN -0.062 nan 8.300 nan 0.000 0.475 92 R N 0.471 120.867 120.500 -0.175 0.000 2.083 92 R HA -0.198 4.660 4.340 0.864 0.000 0.237 92 R C 1.833 177.990 176.300 -0.238 0.000 1.137 92 R CA 2.317 58.285 56.100 -0.220 0.000 0.951 92 R CB -0.851 29.386 30.300 -0.105 0.000 0.851 92 R HN 0.268 nan 8.270 nan 0.000 0.434 93 D N -0.373 119.905 120.400 -0.203 0.000 2.117 93 D HA -0.149 5.010 4.640 0.864 0.000 0.197 93 D C 1.958 178.187 176.300 -0.118 0.000 0.987 93 D CA 1.124 55.029 54.000 -0.159 0.000 0.829 93 D CB -0.441 40.259 40.800 -0.167 0.000 0.961 93 D HN 0.369 nan 8.370 nan 0.000 0.460 94 H N 0.269 119.230 119.070 -0.181 0.000 2.321 94 H HA -0.029 5.037 4.556 0.850 0.000 0.300 94 H C 2.287 177.469 175.328 -0.243 0.000 1.087 94 H CA 0.529 56.477 56.048 -0.168 0.000 1.319 94 H CB -0.738 28.948 29.762 -0.127 0.000 1.379 94 H HN 0.155 nan 8.280 nan 0.000 0.501 95 L N 0.160 121.197 121.223 -0.310 0.000 2.017 95 L HA -0.146 4.712 4.340 0.864 0.000 0.208 95 L C 2.197 178.971 176.870 -0.159 0.000 1.073 95 L CA 1.230 55.878 54.840 -0.319 0.000 0.745 95 L CB -0.320 41.387 42.059 -0.587 0.000 0.894 95 L HN 0.121 nan 8.230 nan 0.000 0.432 96 I N -0.027 120.459 120.570 -0.139 0.000 2.252 96 I HA -0.298 4.390 4.170 0.864 0.000 0.245 96 I C 2.046 178.128 176.117 -0.059 0.000 1.102 96 I CA 1.378 62.630 61.300 -0.080 0.000 1.385 96 I CB -0.471 37.487 38.000 -0.070 0.000 1.064 96 I HN 0.348 nan 8.210 nan 0.000 0.414 97 N N 0.207 118.879 118.700 -0.045 0.000 2.166 97 N HA -0.181 5.077 4.740 0.864 0.000 0.186 97 N C 1.829 177.315 175.510 -0.039 0.000 1.019 97 N CA 1.131 54.168 53.050 -0.022 0.000 0.856 97 N CB 0.017 38.516 38.487 0.021 0.000 0.993 97 N HN 0.291 nan 8.380 nan 0.000 0.426 98 Q N -0.537 119.225 119.800 -0.064 0.000 2.302 98 Q HA 0.210 5.069 4.340 0.864 0.000 0.202 98 Q C 0.070 175.981 176.000 -0.148 0.000 0.936 98 Q CA 0.554 56.300 55.803 -0.095 0.000 0.886 98 Q CB 0.997 29.674 28.738 -0.102 0.000 0.986 98 Q HN 0.413 nan 8.270 nan 0.000 0.487 99 I N 2.549 123.028 120.570 -0.152 0.000 2.862 99 I HA 0.131 4.819 4.170 0.864 0.000 0.285 99 I C -1.791 174.269 176.117 -0.095 0.000 1.339 99 I CA -1.309 59.868 61.300 -0.204 0.000 1.002 99 I CB 1.592 39.410 38.000 -0.304 0.000 1.618 99 I HN -0.152 nan 8.210 nan 0.000 0.593 100 P HA -0.115 nan 4.420 nan 0.000 0.221 100 P C 0.386 177.685 177.300 -0.002 0.000 1.150 100 P CA 0.980 64.064 63.100 -0.027 0.000 0.800 100 P CB 0.242 31.930 31.700 -0.020 0.000 0.787 101 D N 0.710 121.114 120.400 0.007 0.000 2.338 101 D HA 0.026 5.185 4.640 0.864 0.000 0.255 101 D C 1.107 177.461 176.300 0.090 0.000 1.237 101 D CA 0.013 54.039 54.000 0.045 0.000 0.883 101 D CB 0.731 41.567 40.800 0.059 0.000 1.087 101 D HN -0.029 nan 8.370 nan 0.000 0.485 102 K N 1.169 121.613 120.400 0.073 0.000 2.211 102 K HA -0.120 4.718 4.320 0.864 0.000 0.204 102 K C 1.570 178.244 176.600 0.124 0.000 1.047 102 K CA 1.066 57.409 56.287 0.093 0.000 0.935 102 K CB 0.023 32.557 32.500 0.057 0.000 0.728 102 K HN 0.351 nan 8.250 nan 0.000 0.452 103 S N 0.692 116.454 115.700 0.103 0.000 2.671 103 S HA -0.003 4.985 4.470 0.864 0.000 0.220 103 S C 0.365 175.035 174.600 0.115 0.000 0.951 103 S CA -0.694 57.557 58.200 0.086 0.000 0.932 103 S CB -0.677 62.549 63.200 0.043 0.000 0.777 103 S HN 0.233 nan 8.310 nan 0.000 0.508 104 F N 4.711 124.667 119.950 0.010 0.000 2.548 104 F HA 0.184 5.224 4.527 0.854 0.000 0.403 104 F C -1.925 173.854 175.800 -0.035 0.000 1.004 104 F CA -1.895 56.094 58.000 -0.018 0.000 1.177 104 F CB 0.703 39.693 39.000 -0.017 0.000 0.974 104 F HN 0.122 nan 8.300 nan 0.000 0.541 105 P HA 0.228 nan 4.420 nan 0.000 0.282 105 P C 0.455 177.378 177.300 -0.630 0.000 1.373 105 P CA 0.318 63.147 63.100 -0.452 0.000 1.001 105 P CB 0.587 32.181 31.700 -0.178 0.000 1.489 106 G N 0.487 108.627 108.800 -1.101 0.000 2.630 106 G HA2 0.354 4.832 3.960 0.864 0.000 0.223 106 G HA3 0.354 4.832 3.960 0.864 0.000 0.223 106 G C -0.696 173.749 174.900 -0.759 0.000 1.434 106 G CA -0.299 44.402 45.100 -0.665 0.000 1.057 106 G HN -0.091 nan 8.290 nan 0.000 0.570 107 V N 0.831 120.472 119.914 -0.455 0.000 2.385 107 V HA 0.532 5.170 4.120 0.864 0.000 0.269 107 V C 0.857 176.778 176.094 -0.289 0.000 1.043 107 V CA -0.127 61.913 62.300 -0.434 0.000 0.906 107 V CB 0.661 32.164 31.823 -0.533 0.000 0.995 107 V HN 0.797 nan 8.190 nan 0.000 0.467 108 G N 4.178 112.649 108.800 -0.547 0.000 2.347 108 G HA2 0.546 5.024 3.960 0.864 0.000 0.314 108 G HA3 0.546 5.024 3.960 0.864 0.000 0.314 108 G C -0.839 173.897 174.900 -0.273 0.000 1.126 108 G CA -0.300 44.352 45.100 -0.748 0.000 0.929 108 G HN 0.532 nan 8.290 nan 0.000 0.441 109 V N 4.634 124.511 119.914 -0.061 0.000 2.357 109 V HA 0.326 4.964 4.120 0.864 0.000 0.284 109 V C 0.101 176.277 176.094 0.136 0.000 1.018 109 V CA -0.616 61.731 62.300 0.078 0.000 0.841 109 V CB 1.346 33.213 31.823 0.074 0.000 0.991 109 V HN 0.636 nan 8.190 nan 0.000 0.437 110 I N 3.938 124.604 120.570 0.159 0.000 2.312 110 I HA 0.265 4.953 4.170 0.864 0.000 0.291 110 I C -0.104 176.137 176.117 0.207 0.000 1.031 110 I CA -0.084 61.303 61.300 0.145 0.000 1.293 110 I CB 1.000 38.906 38.000 -0.157 0.000 1.403 110 I HN 0.552 nan 8.210 nan 0.000 0.484 111 D N 7.492 128.016 120.400 0.207 0.000 2.485 111 D HA 0.179 5.337 4.640 0.864 0.000 0.221 111 D C -1.165 175.298 176.300 0.271 0.000 1.112 111 D CA -0.247 53.866 54.000 0.187 0.000 0.911 111 D CB 0.286 41.111 40.800 0.042 0.000 1.019 111 D HN 0.232 nan 8.370 nan 0.000 0.516 112 F N 2.611 122.642 119.950 0.134 0.000 2.403 112 F HA 0.408 5.420 4.527 0.808 0.000 0.355 112 F C 0.072 175.773 175.800 -0.165 0.000 1.119 112 F CA -0.726 57.179 58.000 -0.158 0.000 1.007 112 F CB 1.470 40.175 39.000 -0.491 0.000 1.194 112 F HN 0.236 nan 8.300 nan 0.000 0.443 113 E N 2.343 122.061 120.200 -0.804 0.000 2.660 113 E HA 0.067 4.935 4.350 0.864 0.000 0.216 113 E C 1.318 177.449 176.600 -0.782 0.000 0.986 113 E CA 0.056 56.061 56.400 -0.659 0.000 1.037 113 E CB 0.681 30.245 29.700 -0.227 0.000 1.041 113 E HN 0.627 nan 8.360 nan 0.000 0.480 114 S N 1.294 116.279 115.700 -1.192 0.000 2.356 114 S HA -0.069 4.919 4.470 0.864 0.000 0.223 114 S C 0.602 174.875 174.600 -0.544 0.000 1.032 114 S CA 1.145 58.969 58.200 -0.627 0.000 1.005 114 S CB -0.114 62.867 63.200 -0.365 0.000 0.867 114 S HN 0.443 nan 8.310 nan 0.000 0.449 115 W N -0.219 120.701 121.300 -0.633 0.000 3.074 115 W HA 0.605 5.839 4.660 0.957 0.000 0.332 115 W C -1.254 175.121 176.519 -0.241 0.000 1.253 115 W CA -1.122 55.921 57.345 -0.503 0.000 1.180 115 W CB 0.602 29.640 29.460 -0.703 0.000 1.445 115 W HN -0.299 nan 8.180 nan 0.000 0.573 116 R N 1.970 122.620 120.500 0.251 0.000 2.404 116 R HA 0.242 5.100 4.340 0.864 0.000 0.291 116 R C -1.466 175.214 176.300 0.632 0.000 1.025 116 R CA -2.013 54.265 56.100 0.298 0.000 0.991 116 R CB 1.265 31.572 30.300 0.012 0.000 1.053 116 R HN 0.218 nan 8.270 nan 0.000 0.479 117 P HA 0.008 nan 4.420 nan 0.000 0.237 117 P C 0.271 177.851 177.300 0.467 0.000 1.178 117 P CA 0.764 64.178 63.100 0.523 0.000 0.766 117 P CB 0.448 32.467 31.700 0.532 0.000 0.876 118 I N 0.452 121.265 120.570 0.405 0.000 2.304 118 I HA 0.090 4.778 4.170 0.864 0.000 0.291 118 I C 1.589 177.832 176.117 0.209 0.000 1.018 118 I CA -1.132 60.343 61.300 0.293 0.000 1.260 118 I CB 0.098 38.208 38.000 0.182 0.000 1.390 118 I HN -0.154 nan 8.210 nan 0.000 0.475 119 F N 7.283 127.278 119.950 0.076 0.000 2.091 119 F HA -0.253 4.790 4.527 0.860 0.000 0.299 119 F C 2.591 178.181 175.800 -0.350 0.000 1.103 119 F CA 1.963 59.813 58.000 -0.251 0.000 1.228 119 F CB -0.094 38.809 39.000 -0.162 0.000 0.984 119 F HN 0.552 nan 8.300 nan 0.000 0.477 120 R N 0.215 120.633 120.500 -0.137 0.000 2.127 120 R HA -0.201 4.657 4.340 0.864 0.000 0.238 120 R C 1.997 177.731 176.300 -0.944 0.000 1.134 120 R CA 1.884 57.775 56.100 -0.348 0.000 0.975 120 R CB -0.341 29.907 30.300 -0.085 0.000 0.865 120 R HN 0.473 nan 8.270 nan 0.000 0.447 121 Q N -0.054 119.170 119.800 -0.960 0.000 2.482 121 Q HA 0.028 4.886 4.340 0.864 0.000 0.209 121 Q C -0.178 175.047 176.000 -1.291 0.000 0.961 121 Q CA 0.122 54.948 55.803 -1.628 0.000 0.945 121 Q CB 0.261 28.534 28.738 -0.776 0.000 1.012 121 Q HN 0.282 nan 8.270 nan 0.000 0.515 122 N N 1.075 119.251 118.700 -0.873 0.000 3.050 122 N HA -0.005 5.253 4.740 0.864 0.000 0.289 122 N C -0.850 174.405 175.510 -0.425 0.000 1.209 122 N CA 0.330 53.068 53.050 -0.521 0.000 1.154 122 N CB 0.171 38.381 38.487 -0.461 0.000 1.444 122 N HN 0.194 nan 8.380 nan 0.000 0.529 123 W N 0.074 121.248 121.300 -0.209 0.000 2.367 123 W HA 0.457 5.638 4.660 0.868 0.000 0.369 123 W C 1.185 177.630 176.519 -0.123 0.000 1.276 123 W CA -0.639 56.597 57.345 -0.182 0.000 1.415 123 W CB 0.013 29.348 29.460 -0.208 0.000 1.306 123 W HN 0.310 nan 8.180 nan 0.000 0.669 124 A N 1.017 123.943 122.820 0.177 0.000 5.195 124 A HA -0.433 4.405 4.320 0.864 0.000 0.339 124 A C 1.794 179.407 177.584 0.048 0.000 1.740 124 A CA 3.553 55.636 52.037 0.076 0.000 0.704 124 A CB -2.339 16.701 19.000 0.066 0.000 1.441 124 A HN 1.077 nan 8.150 nan 0.000 0.397 125 S N 0.058 115.788 115.700 0.050 0.000 2.474 125 S HA 0.191 5.179 4.470 0.864 0.000 0.235 125 S C 1.415 176.048 174.600 0.055 0.000 0.997 125 S CA 1.677 59.901 58.200 0.040 0.000 0.949 125 S CB -0.453 62.774 63.200 0.045 0.000 0.766 125 S HN 0.819 nan 8.310 nan 0.000 0.517 126 L N 0.384 121.653 121.223 0.076 0.000 2.607 126 L HA 0.279 5.137 4.340 0.864 0.000 0.228 126 L C 2.544 179.454 176.870 0.067 0.000 1.123 126 L CA 0.056 54.989 54.840 0.154 0.000 0.890 126 L CB -0.340 41.780 42.059 0.102 0.000 1.103 126 L HN 0.324 nan 8.230 nan 0.000 0.468 127 Q N 1.193 120.980 119.800 -0.021 0.000 2.152 127 Q HA -0.181 4.677 4.340 0.864 0.000 0.206 127 Q C -0.636 175.287 176.000 -0.128 0.000 0.985 127 Q CA 1.971 57.719 55.803 -0.091 0.000 0.863 127 Q CB -0.542 28.162 28.738 -0.057 0.000 0.904 127 Q HN 0.271 nan 8.270 nan 0.000 0.422 128 P HA -0.191 nan 4.420 nan 0.000 0.218 128 P C 0.142 177.279 177.300 -0.272 0.000 1.146 128 P CA 1.292 64.259 63.100 -0.221 0.000 0.813 128 P CB -0.125 31.404 31.700 -0.285 0.000 0.778 129 Y N -0.019 120.200 120.300 -0.135 0.000 2.242 129 Y HA -0.136 4.940 4.550 0.878 0.000 0.291 129 Y C 2.273 177.984 175.900 -0.315 0.000 1.137 129 Y CA 1.180 59.176 58.100 -0.173 0.000 1.181 129 Y CB -0.588 37.771 38.460 -0.168 0.000 0.989 129 Y HN -0.075 nan 8.280 nan 0.000 0.527 130 K N 0.114 120.307 120.400 -0.345 0.000 2.025 130 K HA -0.143 4.695 4.320 0.864 0.000 0.207 130 K C 1.994 178.553 176.600 -0.069 0.000 1.049 130 K CA 1.163 57.164 56.287 -0.476 0.000 0.933 130 K CB -0.101 31.987 32.500 -0.687 0.000 0.714 130 K HN 0.111 nan 8.250 nan 0.000 0.438 131 K N 1.104 121.450 120.400 -0.091 0.000 2.032 131 K HA -0.150 4.688 4.320 0.864 0.000 0.209 131 K C 2.177 178.772 176.600 -0.008 0.000 1.048 131 K CA 0.957 57.224 56.287 -0.034 0.000 0.927 131 K CB -0.596 31.869 32.500 -0.057 0.000 0.712 131 K HN 0.090 nan 8.250 nan 0.000 0.441 132 L N 1.625 122.833 121.223 -0.024 0.000 2.093 132 L HA -0.090 4.768 4.340 0.864 0.000 0.208 132 L C 2.046 178.943 176.870 0.044 0.000 1.085 132 L CA 1.597 56.434 54.840 -0.005 0.000 0.755 132 L CB -0.609 41.436 42.059 -0.024 0.000 0.904 132 L HN 0.020 nan 8.230 nan 0.000 0.435 133 S N -1.020 114.742 115.700 0.104 0.000 2.359 133 S HA -0.176 4.813 4.470 0.864 0.000 0.224 133 S C 1.955 176.617 174.600 0.103 0.000 1.035 133 S CA 1.561 59.855 58.200 0.157 0.000 1.018 133 S CB -0.509 62.882 63.200 0.317 0.000 0.876 133 S HN 0.355 nan 8.310 nan 0.000 0.448 134 V N 1.894 121.876 119.914 0.113 0.000 2.358 134 V HA -0.175 4.463 4.120 0.864 0.000 0.246 134 V C 2.509 178.622 176.094 0.032 0.000 1.047 134 V CA 1.923 64.268 62.300 0.074 0.000 1.035 134 V CB -0.659 31.217 31.823 0.089 0.000 0.658 134 V HN 0.555 nan 8.190 nan 0.000 0.452 135 E N 0.241 120.450 120.200 0.015 0.000 2.085 135 E HA -0.220 4.648 4.350 0.864 0.000 0.194 135 E C 2.202 178.783 176.600 -0.032 0.000 0.994 135 E CA 1.905 58.296 56.400 -0.014 0.000 0.801 135 E CB -0.067 29.620 29.700 -0.021 0.000 0.743 135 E HN 0.418 nan 8.360 nan 0.000 0.453 136 V N 0.631 120.531 119.914 -0.023 0.000 2.343 136 V HA -0.237 4.401 4.120 0.864 0.000 0.247 136 V C 2.471 178.521 176.094 -0.072 0.000 1.051 136 V CA 1.463 63.734 62.300 -0.048 0.000 1.036 136 V CB -0.206 31.601 31.823 -0.027 0.000 0.654 136 V HN 0.218 nan 8.190 nan 0.000 0.451 137 V N -0.265 119.633 119.914 -0.026 0.000 2.307 137 V HA -0.240 4.398 4.120 0.864 0.000 0.245 137 V C 2.577 178.627 176.094 -0.074 0.000 1.045 137 V CA 1.994 64.288 62.300 -0.010 0.000 1.024 137 V CB -0.776 31.101 31.823 0.089 0.000 0.651 137 V HN 0.453 nan 8.190 nan 0.000 0.449 138 R N -0.278 120.192 120.500 -0.051 0.000 2.091 138 R HA -0.195 4.663 4.340 0.864 0.000 0.238 138 R C 2.543 178.752 176.300 -0.152 0.000 1.136 138 R CA 1.862 57.912 56.100 -0.084 0.000 0.959 138 R CB -0.420 29.844 30.300 -0.059 0.000 0.856 138 R HN 0.440 nan 8.270 nan 0.000 0.437 139 R N 1.300 121.713 120.500 -0.145 0.000 2.081 139 R HA -0.149 4.709 4.340 0.864 0.000 0.235 139 R C 1.652 177.813 176.300 -0.232 0.000 1.131 139 R CA 1.673 57.677 56.100 -0.161 0.000 0.960 139 R CB 0.041 30.266 30.300 -0.124 0.000 0.856 139 R HN 0.301 nan 8.270 nan 0.000 0.436 140 E N -1.004 118.999 120.200 -0.328 0.000 2.158 140 E HA -0.090 4.778 4.350 0.864 0.000 0.191 140 E C -0.038 176.095 176.600 -0.779 0.000 0.982 140 E CA 0.655 56.724 56.400 -0.551 0.000 0.823 140 E CB 0.219 29.510 29.700 -0.680 0.000 0.766 140 E HN 0.482 nan 8.360 nan 0.000 0.468 141 H N -0.480 118.314 119.070 -0.460 0.000 2.380 141 H HA 0.160 5.234 4.556 0.863 0.000 0.231 141 H C -2.050 173.030 175.328 -0.413 0.000 1.415 141 H CA -1.799 53.857 56.048 -0.653 0.000 1.433 141 H CB 0.878 29.673 29.762 -1.612 0.000 1.544 141 H HN 0.090 nan 8.280 nan 0.000 0.503 142 P HA -0.077 nan 4.420 nan 0.000 0.225 142 P C 0.594 177.471 177.300 -0.706 0.000 1.148 142 P CA 1.030 63.838 63.100 -0.486 0.000 0.779 142 P CB -0.017 31.292 31.700 -0.652 0.000 0.780 143 F N -3.750 116.239 119.950 0.066 0.000 2.654 143 F HA 0.247 5.292 4.527 0.864 0.000 0.303 143 F C 0.725 176.687 175.800 0.270 0.000 1.099 143 F CA -0.866 57.214 58.000 0.133 0.000 1.270 143 F CB -0.201 38.863 39.000 0.105 0.000 1.024 143 F HN -0.200 nan 8.300 nan 0.000 0.548 144 W N 2.726 124.083 121.300 0.096 0.000 2.218 144 W HA 0.227 5.404 4.660 0.862 0.000 0.326 144 W C 0.458 176.989 176.519 0.020 0.000 1.276 144 W CA -1.560 55.813 57.345 0.046 0.000 1.210 144 W CB 0.107 29.568 29.460 0.002 0.000 1.143 144 W HN 0.143 nan 8.180 nan 0.000 0.563 145 D N -0.130 120.380 120.400 0.184 0.000 2.378 145 D HA -0.085 5.073 4.640 0.864 0.000 0.238 145 D C 0.808 177.164 176.300 0.095 0.000 1.180 145 D CA -0.039 54.019 54.000 0.098 0.000 0.895 145 D CB 0.778 41.597 40.800 0.032 0.000 1.192 145 D HN 0.401 nan 8.370 nan 0.000 0.438 146 D N -0.589 119.849 120.400 0.064 0.000 2.123 146 D HA -0.253 4.905 4.640 0.864 0.000 0.196 146 D C 1.794 178.118 176.300 0.040 0.000 0.992 146 D CA 1.474 55.507 54.000 0.055 0.000 0.833 146 D CB 0.001 40.824 40.800 0.037 0.000 0.954 146 D HN 0.622 nan 8.370 nan 0.000 0.455 147 Q N -0.115 119.694 119.800 0.014 0.000 2.084 147 Q HA -0.222 4.636 4.340 0.864 0.000 0.202 147 Q C 2.310 178.294 176.000 -0.027 0.000 0.978 147 Q CA 1.232 57.030 55.803 -0.009 0.000 0.844 147 Q CB -0.041 28.682 28.738 -0.025 0.000 0.898 147 Q HN 0.167 nan 8.270 nan 0.000 0.426 148 R N -0.537 119.933 120.500 -0.051 0.000 2.081 148 R HA -0.132 4.726 4.340 0.864 0.000 0.235 148 R C 2.149 178.478 176.300 0.049 0.000 1.131 148 R CA 1.512 57.538 56.100 -0.123 0.000 0.960 148 R CB -0.202 29.896 30.300 -0.336 0.000 0.856 148 R HN 0.182 nan 8.270 nan 0.000 0.436 149 V N 1.400 121.420 119.914 0.176 0.000 2.261 149 V HA -0.239 4.399 4.120 0.864 0.000 0.246 149 V C 2.290 178.445 176.094 0.102 0.000 1.047 149 V CA 1.961 64.400 62.300 0.232 0.000 1.015 149 V CB -0.463 31.465 31.823 0.174 0.000 0.642 149 V HN 0.388 nan 8.190 nan 0.000 0.446 150 E N -0.070 120.156 120.200 0.044 0.000 2.058 150 E HA -0.297 4.571 4.350 0.864 0.000 0.194 150 E C 2.226 178.773 176.600 -0.088 0.000 0.997 150 E CA 1.828 58.221 56.400 -0.011 0.000 0.801 150 E CB -0.378 29.327 29.700 0.008 0.000 0.746 150 E HN 0.777 nan 8.360 nan 0.000 0.450 151 Q N 0.831 120.594 119.800 -0.062 0.000 2.096 151 Q HA -0.236 4.622 4.340 0.864 0.000 0.204 151 Q C 2.060 178.005 176.000 -0.091 0.000 0.982 151 Q CA 1.962 57.711 55.803 -0.090 0.000 0.850 151 Q CB -0.050 28.641 28.738 -0.079 0.000 0.901 151 Q HN 0.063 nan 8.270 nan 0.000 0.422 152 E N 0.324 120.515 120.200 -0.015 0.000 2.072 152 E HA -0.139 4.729 4.350 0.864 0.000 0.191 152 E C 1.782 178.381 176.600 -0.002 0.000 0.985 152 E CA 1.585 58.020 56.400 0.059 0.000 0.801 152 E CB -0.417 29.453 29.700 0.284 0.000 0.750 152 E HN 0.479 nan 8.360 nan 0.000 0.452 153 A N 1.246 124.030 122.820 -0.059 0.000 1.865 153 A HA -0.275 4.563 4.320 0.864 0.000 0.217 153 A C 2.215 179.554 177.584 -0.407 0.000 1.191 153 A CA 2.175 54.126 52.037 -0.143 0.000 0.623 153 A CB -0.738 18.182 19.000 -0.133 0.000 0.826 153 A HN 0.306 nan 8.150 nan 0.000 0.444 154 K N -0.535 119.418 120.400 -0.745 0.000 2.026 154 K HA -0.190 4.648 4.320 0.864 0.000 0.208 154 K C 2.369 178.802 176.600 -0.278 0.000 1.048 154 K CA 1.506 57.226 56.287 -0.945 0.000 0.929 154 K CB -0.270 31.794 32.500 -0.727 0.000 0.713 154 K HN 0.426 nan 8.250 nan 0.000 0.439 155 R N 0.696 121.098 120.500 -0.164 0.000 2.083 155 R HA -0.130 4.729 4.340 0.864 0.000 0.237 155 R C 2.322 178.613 176.300 -0.014 0.000 1.137 155 R CA 1.669 57.730 56.100 -0.065 0.000 0.951 155 R CB -0.085 30.186 30.300 -0.048 0.000 0.851 155 R HN 0.222 nan 8.270 nan 0.000 0.434 156 R N -0.690 119.835 120.500 0.043 0.000 2.075 156 R HA -0.141 4.717 4.340 0.864 0.000 0.232 156 R C 2.249 178.658 176.300 0.182 0.000 1.126 156 R CA 1.640 57.836 56.100 0.159 0.000 0.963 156 R CB -0.489 29.915 30.300 0.173 0.000 0.858 156 R HN 0.247 nan 8.270 nan 0.000 0.435 157 F N 2.257 122.200 119.950 -0.012 0.000 2.102 157 F HA -0.188 4.861 4.527 0.870 0.000 0.298 157 F C 1.963 177.726 175.800 -0.061 0.000 1.105 157 F CA 1.633 59.620 58.000 -0.021 0.000 1.239 157 F CB 0.018 39.077 39.000 0.097 0.000 0.991 157 F HN -0.031 nan 8.300 nan 0.000 0.474 158 E N 0.149 120.410 120.200 0.101 0.000 2.106 158 E HA -0.246 4.622 4.350 0.864 0.000 0.192 158 E C 2.147 178.611 176.600 -0.228 0.000 0.984 158 E CA 1.198 57.583 56.400 -0.024 0.000 0.806 158 E CB -0.247 29.509 29.700 0.093 0.000 0.750 158 E HN 0.426 nan 8.360 nan 0.000 0.458 159 K N 0.529 120.785 120.400 -0.240 0.000 2.009 159 K HA -0.195 4.643 4.320 0.864 0.000 0.210 159 K C 1.744 177.992 176.600 -0.587 0.000 1.049 159 K CA 1.525 57.545 56.287 -0.444 0.000 0.929 159 K CB -0.136 32.062 32.500 -0.503 0.000 0.714 159 K HN 0.127 nan 8.250 nan 0.000 0.440 160 Y N -0.205 119.962 120.300 -0.221 0.000 2.475 160 Y HA 0.087 5.151 4.550 0.857 0.000 0.289 160 Y C 2.347 178.147 175.900 -0.166 0.000 1.121 160 Y CA 0.726 58.740 58.100 -0.143 0.000 1.257 160 Y CB -0.238 38.177 38.460 -0.076 0.000 1.026 160 Y HN 0.251 nan 8.280 nan 0.000 0.555 161 G N -0.149 108.418 108.800 -0.388 0.000 2.421 161 G HA2 -0.318 4.160 3.960 0.864 0.000 0.216 161 G HA3 -0.318 4.160 3.960 0.864 0.000 0.216 161 G C 1.528 176.396 174.900 -0.054 0.000 1.171 161 G CA 0.976 45.812 45.100 -0.440 0.000 0.775 161 G HN 0.399 nan 8.290 nan 0.000 0.543 162 Q N -0.483 119.098 119.800 -0.366 0.000 2.061 162 Q HA -0.128 4.730 4.340 0.864 0.000 0.204 162 Q C 2.479 178.179 176.000 -0.501 0.000 0.984 162 Q CA 1.507 56.803 55.803 -0.845 0.000 0.846 162 Q CB -0.291 27.681 28.738 -1.276 0.000 0.902 162 Q HN 0.358 nan 8.270 nan 0.000 0.421 163 L N 0.183 121.204 121.223 -0.336 0.000 2.013 163 L HA -0.169 4.689 4.340 0.864 0.000 0.212 163 L C 2.011 178.796 176.870 -0.142 0.000 1.073 163 L CA 1.848 56.543 54.840 -0.242 0.000 0.753 163 L CB -0.770 41.157 42.059 -0.221 0.000 0.890 163 L HN 0.284 nan 8.230 nan 0.000 0.432 164 F N -1.026 118.892 119.950 -0.053 0.000 2.102 164 F HA -0.229 4.795 4.527 0.827 0.000 0.298 164 F C 2.439 178.273 175.800 0.057 0.000 1.105 164 F CA 1.897 59.897 58.000 -0.001 0.000 1.239 164 F CB -0.402 38.655 39.000 0.095 0.000 0.991 164 F HN 0.046 nan 8.300 nan 0.000 0.474 165 M N -0.662 119.087 119.600 0.247 0.000 2.099 165 M HA -0.206 4.793 4.480 0.864 0.000 0.262 165 M C 2.251 178.696 176.300 0.243 0.000 1.067 165 M CA 1.712 57.115 55.300 0.171 0.000 1.124 165 M CB -0.543 32.034 32.600 -0.039 0.000 1.353 165 M HN 0.142 nan 8.290 nan 0.000 0.410 166 E N 0.312 120.611 120.200 0.165 0.000 2.072 166 E HA -0.195 4.673 4.350 0.864 0.000 0.191 166 E C 1.876 178.495 176.600 0.033 0.000 0.985 166 E CA 0.971 57.466 56.400 0.159 0.000 0.801 166 E CB 0.230 29.988 29.700 0.097 0.000 0.750 166 E HN 0.318 nan 8.360 nan 0.000 0.452 167 E N -0.058 120.110 120.200 -0.054 0.000 2.106 167 E HA -0.120 4.748 4.350 0.864 0.000 0.192 167 E C 2.130 178.634 176.600 -0.160 0.000 0.984 167 E CA 1.312 57.642 56.400 -0.118 0.000 0.806 167 E CB -0.298 29.291 29.700 -0.185 0.000 0.750 167 E HN 0.285 nan 8.360 nan 0.000 0.458 168 T N 1.876 116.330 114.554 -0.167 0.000 2.777 168 T HA -0.140 4.728 4.350 0.864 0.000 0.266 168 T C 1.928 176.390 174.700 -0.397 0.000 1.040 168 T CA 0.960 62.801 62.100 -0.432 0.000 1.141 168 T CB -0.267 68.389 68.868 -0.353 0.000 0.868 168 T HN 0.054 nan 8.240 nan 0.000 0.444 169 L N 1.094 122.230 121.223 -0.145 0.000 2.056 169 L HA 0.043 4.901 4.340 0.864 0.000 0.207 169 L C 2.202 178.958 176.870 -0.190 0.000 1.078 169 L CA 1.778 56.517 54.840 -0.169 0.000 0.749 169 L CB -0.465 41.626 42.059 0.054 0.000 0.901 169 L HN 0.058 nan 8.230 nan 0.000 0.433 170 K N -0.620 119.712 120.400 -0.113 0.000 2.057 170 K HA -0.116 4.722 4.320 0.864 0.000 0.207 170 K C 2.092 178.611 176.600 -0.135 0.000 1.049 170 K CA 1.289 57.517 56.287 -0.099 0.000 0.931 170 K CB -0.347 32.115 32.500 -0.065 0.000 0.714 170 K HN 0.499 nan 8.250 nan 0.000 0.440 171 A N 1.420 124.152 122.820 -0.147 0.000 1.877 171 A HA -0.149 4.689 4.320 0.864 0.000 0.216 171 A C 2.353 179.861 177.584 -0.127 0.000 1.186 171 A CA 1.934 53.914 52.037 -0.094 0.000 0.620 171 A CB -0.724 18.255 19.000 -0.036 0.000 0.822 171 A HN 0.351 nan 8.150 nan 0.000 0.443 172 A N -0.232 122.429 122.820 -0.265 0.000 1.877 172 A HA -0.177 4.661 4.320 0.864 0.000 0.216 172 A C 2.125 179.230 177.584 -0.798 0.000 1.186 172 A CA 1.875 53.482 52.037 -0.717 0.000 0.620 172 A CB -0.447 17.681 19.000 -1.454 0.000 0.822 172 A HN 0.547 nan 8.150 nan 0.000 0.443 173 K N -0.793 119.242 120.400 -0.608 0.000 2.097 173 K HA -0.084 4.754 4.320 0.864 0.000 0.205 173 K C 2.334 178.902 176.600 -0.052 0.000 1.050 173 K CA 1.319 57.465 56.287 -0.235 0.000 0.938 173 K CB -0.153 32.296 32.500 -0.085 0.000 0.718 173 K HN 0.377 nan 8.250 nan 0.000 0.442 174 R N 0.279 120.733 120.500 -0.078 0.000 2.075 174 R HA 0.012 4.871 4.340 0.864 0.000 0.232 174 R C 2.290 178.591 176.300 0.002 0.000 1.126 174 R CA 1.396 57.482 56.100 -0.024 0.000 0.963 174 R CB -0.108 30.171 30.300 -0.035 0.000 0.858 174 R HN 0.170 nan 8.270 nan 0.000 0.435 175 M N -0.309 119.283 119.600 -0.014 0.000 2.254 175 M HA -0.049 4.949 4.480 0.864 0.000 0.265 175 M C 0.368 176.729 176.300 0.103 0.000 1.066 175 M CA 1.278 56.591 55.300 0.022 0.000 1.123 175 M CB 0.439 33.031 32.600 -0.014 0.000 1.388 175 M HN -0.189 nan 8.290 nan 0.000 0.425 176 R N 0.406 121.022 120.500 0.193 0.000 2.564 176 R HA 0.264 5.122 4.340 0.864 0.000 0.282 176 R C -2.216 174.319 176.300 0.392 0.000 1.573 176 R CA -1.401 54.925 56.100 0.378 0.000 1.588 176 R CB 0.017 30.753 30.300 0.726 0.000 1.154 176 R HN 0.082 nan 8.270 nan 0.000 0.606 177 P HA 0.001 nan 4.420 nan 0.000 0.236 177 P C 0.825 178.190 177.300 0.108 0.000 1.177 177 P CA 0.552 63.745 63.100 0.155 0.000 0.773 177 P CB 0.504 32.256 31.700 0.087 0.000 0.878 178 A N -0.435 122.426 122.820 0.068 0.000 2.218 178 A HA 0.443 5.282 4.320 0.864 0.000 0.209 178 A C 1.378 178.880 177.584 -0.136 0.000 1.168 178 A CA 0.295 52.319 52.037 -0.022 0.000 0.804 178 A CB -0.574 18.405 19.000 -0.034 0.000 0.834 178 A HN 0.287 nan 8.150 nan 0.000 0.482 179 A N -0.063 122.655 122.820 -0.169 0.000 2.264 179 A HA 0.577 5.415 4.320 0.864 0.000 0.304 179 A C -0.186 177.208 177.584 -0.317 0.000 1.100 179 A CA -0.636 51.092 52.037 -0.515 0.000 0.839 179 A CB 0.183 18.622 19.000 -0.935 0.000 1.121 179 A HN 0.489 nan 8.150 nan 0.000 0.496 180 N N -0.029 118.413 118.700 -0.431 0.000 2.444 180 N HA 0.365 5.623 4.740 0.864 0.000 0.262 180 N C -1.673 173.682 175.510 -0.259 0.000 0.974 180 N CA -0.081 52.847 53.050 -0.204 0.000 0.933 180 N CB 0.869 39.265 38.487 -0.152 0.000 1.137 180 N HN 0.662 nan 8.380 nan 0.000 0.498 181 W N 1.597 122.888 121.300 -0.015 0.000 2.512 181 W HA 0.679 5.843 4.660 0.841 0.000 0.335 181 W C 0.563 177.084 176.519 0.004 0.000 1.088 181 W CA -0.252 57.095 57.345 0.004 0.000 1.236 181 W CB 1.950 31.416 29.460 0.010 0.000 1.307 181 W HN 0.372 nan 8.180 nan 0.000 0.567 182 G N 0.795 109.755 108.800 0.266 0.000 2.646 182 G HA2 0.468 4.947 3.960 0.864 0.000 0.291 182 G HA3 0.468 4.947 3.960 0.864 0.000 0.291 182 G C -2.479 172.492 174.900 0.117 0.000 1.445 182 G CA -0.978 44.232 45.100 0.184 0.000 0.814 182 G HN 0.269 nan 8.290 nan 0.000 0.495 183 Y N 0.125 120.529 120.300 0.173 0.000 2.313 183 Y HA 0.397 5.095 4.550 0.247 0.000 0.332 183 Y C 0.462 176.481 175.900 0.198 0.000 1.071 183 Y CA -0.261 57.953 58.100 0.191 0.000 1.169 183 Y CB 1.364 39.888 38.460 0.107 0.000 1.192 183 Y HN 0.607 nan 8.280 nan 0.000 0.487 184 Y N 3.170 123.563 120.300 0.154 0.000 2.717 184 Y HA 0.190 5.240 4.550 0.834 0.000 0.330 184 Y C 0.947 176.790 175.900 -0.096 0.000 1.217 184 Y CA 0.470 58.492 58.100 -0.130 0.000 1.506 184 Y CB 0.199 38.453 38.460 -0.343 0.000 1.268 184 Y HN 0.866 nan 8.280 nan 0.000 0.561 185 A N 2.970 125.132 122.820 -1.096 0.000 3.383 185 A HA -0.310 4.529 4.320 0.864 0.000 0.264 185 A C -0.457 176.473 177.584 -1.091 0.000 1.154 185 A CA 1.063 52.311 52.037 -1.315 0.000 1.179 185 A CB -2.807 15.225 19.000 -1.614 0.000 1.133 185 A HN 0.757 nan 8.150 nan 0.000 0.933 186 Y N 0.888 120.952 120.300 -0.393 0.000 2.334 186 Y HA 0.545 5.614 4.550 0.866 0.000 0.328 186 Y C -1.789 174.099 175.900 -0.019 0.000 1.130 186 Y CA -1.624 56.408 58.100 -0.115 0.000 1.163 186 Y CB 1.055 39.605 38.460 0.150 0.000 1.207 186 Y HN 0.201 nan 8.280 nan 0.000 0.471 187 P HA 0.115 nan 4.420 nan 0.000 0.281 187 P C -1.212 175.922 177.300 -0.276 0.000 1.249 187 P CA -0.267 62.876 63.100 0.071 0.000 0.810 187 P CB 1.015 32.609 31.700 -0.177 0.000 1.008 188 Y N 0.161 120.301 120.300 -0.266 0.000 2.299 188 Y HA 0.181 5.238 4.550 0.846 0.000 0.335 188 Y C 1.792 177.405 175.900 -0.477 0.000 1.287 188 Y CA 0.120 57.895 58.100 -0.542 0.000 1.424 188 Y CB 0.624 38.618 38.460 -0.777 0.000 1.326 188 Y HN 0.515 nan 8.280 nan 0.000 0.567 189 c N -0.955 117.359 118.600 -0.477 0.000 3.123 189 c HA 0.164 5.252 4.570 0.864 0.000 0.536 189 c C -0.118 173.918 174.090 -0.089 0.000 1.281 189 c CA -0.237 55.958 56.329 -0.223 0.000 2.595 189 c CB -0.690 41.726 42.510 -0.157 0.000 3.423 189 c HN 0.939 nan 8.230 nan 0.000 0.496 190 Y N 2.954 123.325 120.300 0.118 0.000 3.477 190 Y HA -0.189 4.877 4.550 0.860 0.000 0.216 190 Y C 0.146 176.060 175.900 0.024 0.000 1.296 190 Y CA 0.490 58.643 58.100 0.088 0.000 1.535 190 Y CB -2.568 35.965 38.460 0.120 0.000 1.482 190 Y HN 0.704 nan 8.280 nan 0.000 0.597 191 N N 0.516 119.276 118.700 0.100 0.000 2.483 191 N HA 0.445 5.703 4.740 0.864 0.000 0.269 191 N C 0.499 176.040 175.510 0.051 0.000 1.209 191 N CA -0.361 52.724 53.050 0.059 0.000 0.969 191 N CB 0.828 39.333 38.487 0.031 0.000 1.173 191 N HN 0.407 nan 8.380 nan 0.000 0.475 192 L N -2.556 118.685 121.223 0.031 0.000 3.737 192 L HA -0.239 4.619 4.340 0.864 0.000 0.418 192 L C -0.422 176.462 176.870 0.023 0.000 1.216 192 L CA 0.583 55.437 54.840 0.023 0.000 0.915 192 L CB -2.403 39.673 42.059 0.029 0.000 1.834 192 L HN 0.665 nan 8.230 nan 0.000 0.943 193 T N -2.064 112.495 114.554 0.007 0.000 2.937 193 T HA 0.370 5.239 4.350 0.864 0.000 0.283 193 T C -1.397 173.265 174.700 -0.063 0.000 1.012 193 T CA -1.198 60.885 62.100 -0.028 0.000 0.997 193 T CB 1.957 70.787 68.868 -0.062 0.000 1.136 193 T HN -0.180 nan 8.240 nan 0.000 0.551 194 P HA -0.090 nan 4.420 nan 0.000 0.213 194 P C 1.384 178.625 177.300 -0.098 0.000 1.170 194 P CA 1.111 64.158 63.100 -0.088 0.000 0.898 194 P CB 0.024 31.666 31.700 -0.098 0.000 0.787 195 N N -0.682 117.927 118.700 -0.152 0.000 2.258 195 N HA -0.172 5.086 4.740 0.864 0.000 0.187 195 N C 0.941 176.386 175.510 -0.108 0.000 1.012 195 N CA 1.065 54.020 53.050 -0.158 0.000 0.870 195 N CB -0.333 37.991 38.487 -0.272 0.000 0.977 195 N HN 0.273 nan 8.380 nan 0.000 0.434 196 Q N 0.124 119.869 119.800 -0.091 0.000 2.771 196 Q HA 0.257 5.115 4.340 0.864 0.000 0.247 196 Q C -2.232 173.755 176.000 -0.022 0.000 0.986 196 Q CA -1.694 54.085 55.803 -0.040 0.000 0.713 196 Q CB 1.823 30.552 28.738 -0.015 0.000 1.241 196 Q HN -0.049 nan 8.270 nan 0.000 0.488 197 P HA -0.060 nan 4.420 nan 0.000 0.222 197 P C 0.226 177.524 177.300 -0.003 0.000 1.153 197 P CA 0.600 63.692 63.100 -0.014 0.000 0.798 197 P CB 0.311 32.000 31.700 -0.018 0.000 0.796 198 S N -0.331 115.369 115.700 0.000 0.000 2.641 198 S HA 0.433 5.421 4.470 0.864 0.000 0.261 198 S C 1.501 176.108 174.600 0.011 0.000 1.257 198 S CA 0.014 58.216 58.200 0.005 0.000 0.983 198 S CB 0.441 63.644 63.200 0.005 0.000 0.990 198 S HN 0.082 nan 8.310 nan 0.000 0.572 199 A N -0.117 122.710 122.820 0.011 0.000 2.167 199 A HA 0.141 4.979 4.320 0.864 0.000 0.214 199 A C 1.038 178.631 177.584 0.015 0.000 1.151 199 A CA 0.138 52.184 52.037 0.014 0.000 0.735 199 A CB -0.706 18.302 19.000 0.013 0.000 0.802 199 A HN 0.861 nan 8.150 nan 0.000 0.467 200 Q N -0.469 119.341 119.800 0.016 0.000 2.373 200 Q HA 0.310 5.168 4.340 0.864 0.000 0.255 200 Q C -0.323 175.694 176.000 0.028 0.000 0.980 200 Q CA -0.716 55.099 55.803 0.019 0.000 0.882 200 Q CB 0.638 29.387 28.738 0.020 0.000 1.249 200 Q HN 0.435 nan 8.270 nan 0.000 0.438 201 c N 1.594 120.211 118.600 0.029 0.000 2.700 201 c HA 0.029 5.118 4.570 0.864 0.000 0.397 201 c C 0.946 175.084 174.090 0.081 0.000 1.301 201 c CA -0.469 55.890 56.329 0.050 0.000 2.219 201 c CB -0.244 42.286 42.510 0.033 0.000 2.699 201 c HN 0.756 nan 8.230 nan 0.000 0.669 202 E N 0.574 120.856 120.200 0.136 0.000 2.415 202 E HA 0.138 5.007 4.350 0.864 0.000 0.263 202 E C 0.847 177.527 176.600 0.134 0.000 0.995 202 E CA 0.288 56.773 56.400 0.141 0.000 0.915 202 E CB 0.688 30.517 29.700 0.215 0.000 0.951 202 E HN 0.781 nan 8.360 nan 0.000 0.449 203 A N 3.904 126.783 122.820 0.098 0.000 1.902 203 A HA -0.161 4.678 4.320 0.864 0.000 0.217 203 A C 2.106 179.757 177.584 0.112 0.000 1.181 203 A CA 1.978 54.068 52.037 0.088 0.000 0.623 203 A CB -0.477 18.563 19.000 0.065 0.000 0.818 203 A HN 0.748 nan 8.150 nan 0.000 0.443 204 T N -0.317 114.318 114.554 0.134 0.000 2.788 204 T HA -0.109 4.759 4.350 0.864 0.000 0.268 204 T C 1.960 176.771 174.700 0.185 0.000 1.044 204 T CA 1.860 64.051 62.100 0.150 0.000 1.139 204 T CB -0.496 68.469 68.868 0.161 0.000 0.867 204 T HN 0.538 nan 8.240 nan 0.000 0.454 205 T N 2.242 116.943 114.554 0.245 0.000 2.788 205 T HA 0.004 4.872 4.350 0.864 0.000 0.268 205 T C 2.028 176.843 174.700 0.192 0.000 1.044 205 T CA 1.022 63.294 62.100 0.286 0.000 1.139 205 T CB -0.326 68.807 68.868 0.442 0.000 0.867 205 T HN 0.355 nan 8.240 nan 0.000 0.454 206 M N 0.818 120.503 119.600 0.141 0.000 2.117 206 M HA -0.142 4.857 4.480 0.864 0.000 0.262 206 M C 2.556 178.911 176.300 0.091 0.000 1.065 206 M CA 1.646 57.000 55.300 0.089 0.000 1.114 206 M CB -0.496 32.141 32.600 0.062 0.000 1.361 206 M HN 0.292 nan 8.290 nan 0.000 0.408 207 Q N 0.240 120.102 119.800 0.102 0.000 2.084 207 Q HA -0.188 4.670 4.340 0.864 0.000 0.202 207 Q C 1.827 177.898 176.000 0.119 0.000 0.978 207 Q CA 1.448 57.310 55.803 0.098 0.000 0.844 207 Q CB -0.253 28.541 28.738 0.093 0.000 0.898 207 Q HN 0.600 nan 8.270 nan 0.000 0.426 208 E N 0.599 120.887 120.200 0.147 0.000 2.110 208 E HA -0.141 4.727 4.350 0.864 0.000 0.193 208 E C 1.793 178.508 176.600 0.192 0.000 0.988 208 E CA 0.738 57.241 56.400 0.172 0.000 0.804 208 E CB 0.026 29.840 29.700 0.190 0.000 0.745 208 E HN 0.305 nan 8.360 nan 0.000 0.458 209 N N 1.164 119.980 118.700 0.193 0.000 2.166 209 N HA -0.137 5.121 4.740 0.864 0.000 0.186 209 N C 1.215 176.833 175.510 0.180 0.000 1.019 209 N CA 1.053 54.243 53.050 0.234 0.000 0.856 209 N CB -0.222 38.327 38.487 0.104 0.000 0.993 209 N HN 0.164 nan 8.380 nan 0.000 0.426 210 D N 0.949 121.414 120.400 0.107 0.000 2.178 210 D HA -0.141 5.018 4.640 0.864 0.000 0.201 210 D C 1.469 177.833 176.300 0.107 0.000 0.980 210 D CA 1.101 55.151 54.000 0.083 0.000 0.842 210 D CB -0.065 40.773 40.800 0.064 0.000 0.948 210 D HN 0.487 nan 8.370 nan 0.000 0.472 211 K N -0.388 120.087 120.400 0.124 0.000 2.444 211 K HA 0.161 5.000 4.320 0.864 0.000 0.193 211 K C 1.083 177.763 176.600 0.134 0.000 1.024 211 K CA 0.187 56.553 56.287 0.131 0.000 1.077 211 K CB -0.147 32.436 32.500 0.138 0.000 0.833 211 K HN 0.008 nan 8.250 nan 0.000 0.517 212 M N 1.512 121.150 119.600 0.064 0.000 3.029 212 M HA 0.180 5.178 4.480 0.864 0.000 0.267 212 M C 0.130 176.186 176.300 -0.407 0.000 1.270 212 M CA -0.210 54.912 55.300 -0.298 0.000 1.101 212 M CB 0.271 32.649 32.600 -0.370 0.000 1.266 212 M HN 0.178 nan 8.290 nan 0.000 0.503 213 S N 0.704 116.351 115.700 -0.090 0.000 2.419 213 S HA -0.128 4.860 4.470 0.864 0.000 0.233 213 S C 1.591 176.160 174.600 -0.050 0.000 1.016 213 S CA 1.098 59.295 58.200 -0.004 0.000 0.974 213 S CB -0.200 63.048 63.200 0.080 0.000 0.786 213 S HN 0.836 nan 8.310 nan 0.000 0.492 214 W N 1.185 122.478 121.300 -0.011 0.000 2.350 214 W HA -0.049 5.109 4.660 0.830 0.000 0.289 214 W C 1.605 178.068 176.519 -0.094 0.000 1.215 214 W CA 0.398 57.716 57.345 -0.046 0.000 1.236 214 W CB -0.919 28.505 29.460 -0.061 0.000 1.130 214 W HN 0.300 nan 8.180 nan 0.000 0.541 215 L N 0.233 120.904 121.223 -0.919 0.000 2.130 215 L HA 0.184 5.042 4.340 0.864 0.000 0.200 215 L C 2.561 179.111 176.870 -0.535 0.000 1.075 215 L CA 1.561 55.854 54.840 -0.911 0.000 0.768 215 L CB -1.243 39.732 42.059 -1.805 0.000 0.933 215 L HN -0.176 nan 8.230 nan 0.000 0.451 216 F N 0.164 119.953 119.950 -0.268 0.000 2.293 216 F HA -0.091 4.962 4.527 0.876 0.000 0.300 216 F C 2.322 178.094 175.800 -0.046 0.000 1.086 216 F CA 0.864 58.795 58.000 -0.116 0.000 1.375 216 F CB -0.241 38.692 39.000 -0.111 0.000 1.045 216 F HN 0.175 nan 8.300 nan 0.000 0.516 217 E N -0.152 120.108 120.200 0.100 0.000 2.274 217 E HA -0.089 4.779 4.350 0.864 0.000 0.194 217 E C 2.071 178.718 176.600 0.079 0.000 0.996 217 E CA 1.055 57.509 56.400 0.089 0.000 0.840 217 E CB -0.142 29.604 29.700 0.076 0.000 0.772 217 E HN 0.335 nan 8.360 nan 0.000 0.491 218 S N 0.786 116.524 115.700 0.064 0.000 2.425 218 S HA -0.014 4.974 4.470 0.864 0.000 0.225 218 S C 0.770 175.425 174.600 0.093 0.000 1.024 218 S CA 0.271 58.515 58.200 0.073 0.000 0.951 218 S CB 0.097 63.343 63.200 0.076 0.000 0.796 218 S HN 0.223 nan 8.310 nan 0.000 0.498 219 E N 1.705 121.967 120.200 0.103 0.000 2.404 219 E HA 0.035 4.904 4.350 0.864 0.000 0.261 219 E C -0.120 176.564 176.600 0.139 0.000 1.074 219 E CA 0.016 56.503 56.400 0.146 0.000 0.917 219 E CB 0.352 30.163 29.700 0.186 0.000 0.965 219 E HN 0.251 nan 8.360 nan 0.000 0.433 220 D N 0.532 121.018 120.400 0.144 0.000 2.355 220 D HA 0.036 5.195 4.640 0.864 0.000 0.206 220 D C 0.079 176.426 176.300 0.078 0.000 1.010 220 D CA 0.510 54.570 54.000 0.101 0.000 0.875 220 D CB 0.896 41.750 40.800 0.089 0.000 0.966 220 D HN 0.077 nan 8.370 nan 0.000 0.512 221 V N 1.285 121.256 119.914 0.096 0.000 2.851 221 V HA 0.323 4.961 4.120 0.864 0.000 0.307 221 V C -1.673 174.492 176.094 0.119 0.000 1.129 221 V CA -0.793 61.553 62.300 0.076 0.000 0.932 221 V CB 2.349 34.189 31.823 0.027 0.000 1.024 221 V HN -0.115 nan 8.190 nan 0.000 0.426 222 L N 6.823 128.108 121.223 0.103 0.000 2.307 222 L HA 0.561 5.419 4.340 0.864 0.000 0.282 222 L C -0.601 176.327 176.870 0.097 0.000 1.051 222 L CA -0.553 54.355 54.840 0.114 0.000 0.804 222 L CB 1.594 43.676 42.059 0.040 0.000 1.197 222 L HN 0.570 nan 8.230 nan 0.000 0.431 223 L N 4.890 126.173 121.223 0.101 0.000 2.732 223 L HA 0.295 5.154 4.340 0.864 0.000 0.246 223 L C -2.224 174.611 176.870 -0.059 0.000 1.407 223 L CA -1.479 53.428 54.840 0.112 0.000 0.861 223 L CB 0.837 43.014 42.059 0.197 0.000 1.161 223 L HN 0.362 nan 8.230 nan 0.000 0.510 224 P HA -0.036 nan 4.420 nan 0.000 0.268 224 P C -0.067 177.070 177.300 -0.271 0.000 1.204 224 P CA 0.332 63.269 63.100 -0.272 0.000 0.768 224 P CB 1.518 33.109 31.700 -0.182 0.000 0.842 225 S N 2.217 117.594 115.700 -0.539 0.000 2.452 225 S HA 0.294 5.282 4.470 0.864 0.000 0.284 225 S C 0.607 175.004 174.600 -0.338 0.000 1.171 225 S CA -0.708 57.176 58.200 -0.526 0.000 1.064 225 S CB -0.311 62.310 63.200 -0.965 0.000 0.967 225 S HN 0.330 nan 8.310 nan 0.000 0.484 226 V N 4.131 123.989 119.914 -0.093 0.000 2.843 226 V HA 0.494 5.132 4.120 0.864 0.000 0.366 226 V C -0.980 175.206 176.094 0.153 0.000 1.283 226 V CA -0.876 61.444 62.300 0.034 0.000 1.303 226 V CB -1.162 30.724 31.823 0.106 0.000 1.418 226 V HN 0.736 nan 8.190 nan 0.000 0.598 227 Y N 1.315 121.637 120.300 0.036 0.000 2.526 227 Y HA 0.490 5.559 4.550 0.865 0.000 0.330 227 Y C 0.827 176.754 175.900 0.044 0.000 1.156 227 Y CA -1.339 56.796 58.100 0.058 0.000 1.419 227 Y CB 0.200 38.799 38.460 0.231 0.000 1.250 227 Y HN 0.306 nan 8.280 nan 0.000 0.540 228 L N 4.596 125.902 121.223 0.138 0.000 2.436 228 L HA 0.437 5.295 4.340 0.864 0.000 0.265 228 L C 0.555 177.607 176.870 0.302 0.000 1.168 228 L CA -0.612 54.330 54.840 0.169 0.000 0.815 228 L CB 0.500 42.639 42.059 0.133 0.000 1.109 228 L HN 0.491 nan 8.230 nan 0.000 0.462 229 R N 0.217 120.889 120.500 0.286 0.000 2.514 229 R HA 0.076 4.934 4.340 0.864 0.000 0.301 229 R C 0.020 176.458 176.300 0.229 0.000 0.962 229 R CA -0.551 55.715 56.100 0.278 0.000 0.882 229 R CB 1.752 32.159 30.300 0.177 0.000 1.143 229 R HN 0.680 nan 8.270 nan 0.000 0.452 230 W N 3.133 124.389 121.300 -0.073 0.000 2.418 230 W HA -0.028 5.149 4.660 0.862 0.000 0.292 230 W C 0.842 177.245 176.519 -0.193 0.000 1.213 230 W CA 1.016 58.123 57.345 -0.397 0.000 1.283 230 W CB 0.212 29.360 29.460 -0.521 0.000 1.119 230 W HN 0.529 nan 8.180 nan 0.000 0.542 231 N N 1.224 119.989 118.700 0.108 0.000 3.254 231 N HA 0.191 5.449 4.740 0.864 0.000 0.308 231 N C -1.142 174.339 175.510 -0.048 0.000 1.281 231 N CA -0.044 53.020 53.050 0.022 0.000 1.212 231 N CB -0.574 37.983 38.487 0.117 0.000 1.478 231 N HN -0.004 nan 8.380 nan 0.000 0.548 232 L N -0.017 121.123 121.223 -0.139 0.000 2.622 232 L HA 0.291 5.149 4.340 0.864 0.000 0.258 232 L C 0.334 177.111 176.870 -0.154 0.000 0.996 232 L CA -1.044 53.738 54.840 -0.097 0.000 0.858 232 L CB 2.119 44.158 42.059 -0.033 0.000 1.449 232 L HN 0.164 nan 8.230 nan 0.000 0.411 233 T N -2.483 112.007 114.554 -0.106 0.000 2.766 233 T HA 0.147 5.015 4.350 0.864 0.000 0.295 233 T C 1.069 175.718 174.700 -0.085 0.000 1.024 233 T CA -0.158 61.876 62.100 -0.109 0.000 1.018 233 T CB 1.229 70.055 68.868 -0.071 0.000 1.002 233 T HN 0.553 nan 8.240 nan 0.000 0.532 234 S N 1.281 116.935 115.700 -0.076 0.000 2.370 234 S HA -0.024 4.964 4.470 0.864 0.000 0.226 234 S C 2.380 176.974 174.600 -0.010 0.000 1.033 234 S CA 1.342 59.520 58.200 -0.036 0.000 1.011 234 S CB -1.144 62.039 63.200 -0.028 0.000 0.852 234 S HN 0.961 nan 8.310 nan 0.000 0.457 235 G N 1.086 109.877 108.800 -0.015 0.000 2.422 235 G HA2 -0.175 4.304 3.960 0.864 0.000 0.218 235 G HA3 -0.175 4.304 3.960 0.864 0.000 0.218 235 G C 1.242 176.143 174.900 0.002 0.000 1.146 235 G CA 0.604 45.702 45.100 -0.004 0.000 0.769 235 G HN 0.527 nan 8.290 nan 0.000 0.547 236 E N 0.035 120.231 120.200 -0.007 0.000 2.150 236 E HA -0.047 4.821 4.350 0.864 0.000 0.193 236 E C 2.727 179.337 176.600 0.018 0.000 0.985 236 E CA 0.357 56.757 56.400 0.001 0.000 0.814 236 E CB -0.050 29.644 29.700 -0.010 0.000 0.752 236 E HN 0.344 nan 8.360 nan 0.000 0.466 237 R N 0.244 120.757 120.500 0.022 0.000 2.092 237 R HA -0.089 4.769 4.340 0.864 0.000 0.231 237 R C 2.371 178.706 176.300 0.058 0.000 1.119 237 R CA 0.972 57.103 56.100 0.053 0.000 0.970 237 R CB -0.212 30.133 30.300 0.075 0.000 0.864 237 R HN 0.056 nan 8.270 nan 0.000 0.440 238 V N 0.161 120.103 119.914 0.047 0.000 2.358 238 V HA -0.149 4.490 4.120 0.864 0.000 0.246 238 V C 2.378 178.496 176.094 0.040 0.000 1.047 238 V CA 2.095 64.424 62.300 0.048 0.000 1.035 238 V CB -0.846 30.998 31.823 0.036 0.000 0.658 238 V HN 0.531 nan 8.190 nan 0.000 0.452 239 G N -0.317 108.501 108.800 0.029 0.000 2.418 239 G HA2 -0.263 4.215 3.960 0.864 0.000 0.217 239 G HA3 -0.263 4.215 3.960 0.864 0.000 0.217 239 G C 1.655 176.570 174.900 0.026 0.000 1.158 239 G CA 1.107 46.221 45.100 0.024 0.000 0.771 239 G HN 0.473 nan 8.290 nan 0.000 0.545 240 L N 0.474 121.716 121.223 0.032 0.000 1.989 240 L HA -0.127 4.731 4.340 0.864 0.000 0.211 240 L C 2.908 179.796 176.870 0.030 0.000 1.071 240 L CA 1.491 56.351 54.840 0.032 0.000 0.749 240 L CB -0.321 41.767 42.059 0.048 0.000 0.890 240 L HN 0.126 nan 8.230 nan 0.000 0.431 241 V N 0.363 120.306 119.914 0.048 0.000 2.261 241 V HA -0.234 4.405 4.120 0.864 0.000 0.246 241 V C 2.699 178.818 176.094 0.042 0.000 1.047 241 V CA 1.942 64.277 62.300 0.059 0.000 1.015 241 V CB -1.583 30.298 31.823 0.096 0.000 0.642 241 V HN 0.686 nan 8.190 nan 0.000 0.446 242 G N 0.062 108.885 108.800 0.038 0.000 2.446 242 G HA2 -0.204 4.274 3.960 0.864 0.000 0.217 242 G HA3 -0.204 4.274 3.960 0.864 0.000 0.217 242 G C 1.653 176.562 174.900 0.015 0.000 1.168 242 G CA 1.077 46.195 45.100 0.030 0.000 0.771 242 G HN 0.600 nan 8.290 nan 0.000 0.551 243 G N 0.466 109.271 108.800 0.009 0.000 2.446 243 G HA2 -0.208 4.270 3.960 0.864 0.000 0.217 243 G HA3 -0.208 4.270 3.960 0.864 0.000 0.217 243 G C 1.982 176.869 174.900 -0.021 0.000 1.168 243 G CA 0.943 46.042 45.100 -0.002 0.000 0.771 243 G HN 0.469 nan 8.290 nan 0.000 0.551 244 R N -0.387 120.095 120.500 -0.030 0.000 2.092 244 R HA 0.035 4.893 4.340 0.864 0.000 0.231 244 R C 2.636 178.905 176.300 -0.053 0.000 1.119 244 R CA 0.999 57.059 56.100 -0.067 0.000 0.970 244 R CB -0.420 29.828 30.300 -0.086 0.000 0.864 244 R HN 0.307 nan 8.270 nan 0.000 0.440 245 V N 1.430 121.337 119.914 -0.011 0.000 2.453 245 V HA -0.199 4.439 4.120 0.864 0.000 0.247 245 V C 2.006 178.098 176.094 -0.003 0.000 1.048 245 V CA 1.604 63.909 62.300 0.009 0.000 1.049 245 V CB -0.337 31.517 31.823 0.051 0.000 0.672 245 V HN 0.270 nan 8.190 nan 0.000 0.457 246 K N 0.034 120.431 120.400 -0.005 0.000 2.057 246 K HA -0.240 4.599 4.320 0.864 0.000 0.207 246 K C 2.198 178.777 176.600 -0.035 0.000 1.049 246 K CA 1.714 57.995 56.287 -0.011 0.000 0.931 246 K CB -0.146 32.351 32.500 -0.004 0.000 0.714 246 K HN 0.378 nan 8.250 nan 0.000 0.440 247 E N 1.117 121.285 120.200 -0.053 0.000 2.051 247 E HA -0.166 4.702 4.350 0.864 0.000 0.192 247 E C 1.783 178.306 176.600 -0.128 0.000 0.991 247 E CA 1.595 57.945 56.400 -0.084 0.000 0.799 247 E CB -0.177 29.467 29.700 -0.093 0.000 0.748 247 E HN 0.285 nan 8.360 nan 0.000 0.449 248 A N 0.305 123.051 122.820 -0.123 0.000 1.902 248 A HA -0.121 4.717 4.320 0.864 0.000 0.217 248 A C 2.310 179.830 177.584 -0.107 0.000 1.181 248 A CA 1.421 53.372 52.037 -0.144 0.000 0.623 248 A CB -0.720 18.225 19.000 -0.092 0.000 0.818 248 A HN 0.342 nan 8.150 nan 0.000 0.443 249 L N -1.131 120.058 121.223 -0.055 0.000 2.093 249 L HA -0.149 4.709 4.340 0.864 0.000 0.208 249 L C 2.753 179.596 176.870 -0.046 0.000 1.085 249 L CA 1.562 56.384 54.840 -0.031 0.000 0.755 249 L CB -0.427 41.631 42.059 -0.001 0.000 0.904 249 L HN 0.467 nan 8.230 nan 0.000 0.435 250 R N 0.478 120.943 120.500 -0.059 0.000 2.081 250 R HA -0.178 4.680 4.340 0.864 0.000 0.235 250 R C 2.230 178.481 176.300 -0.082 0.000 1.131 250 R CA 1.461 57.527 56.100 -0.056 0.000 0.960 250 R CB -0.017 30.252 30.300 -0.051 0.000 0.856 250 R HN 0.209 nan 8.270 nan 0.000 0.436 251 I N 0.895 121.375 120.570 -0.151 0.000 2.353 251 I HA -0.118 4.570 4.170 0.864 0.000 0.248 251 I C 2.453 178.483 176.117 -0.144 0.000 1.119 251 I CA 1.250 62.418 61.300 -0.220 0.000 1.417 251 I CB -1.411 36.278 38.000 -0.518 0.000 1.078 251 I HN 0.265 nan 8.210 nan 0.000 0.421 252 A N 0.832 123.586 122.820 -0.111 0.000 1.969 252 A HA -0.150 4.688 4.320 0.864 0.000 0.218 252 A C 2.405 179.980 177.584 -0.016 0.000 1.169 252 A CA 1.159 53.169 52.037 -0.044 0.000 0.635 252 A CB -0.415 18.572 19.000 -0.023 0.000 0.810 252 A HN 0.353 nan 8.150 nan 0.000 0.445 253 R N -1.181 119.307 120.500 -0.019 0.000 2.254 253 R HA 0.081 4.939 4.340 0.864 0.000 0.195 253 R C 2.100 178.399 176.300 -0.002 0.000 0.957 253 R CA 0.664 56.762 56.100 -0.003 0.000 1.024 253 R CB -0.104 30.195 30.300 -0.001 0.000 0.952 253 R HN 0.715 nan 8.270 nan 0.000 0.484 254 Q N 0.935 120.726 119.800 -0.014 0.000 1.376 254 Q HA -0.086 4.772 4.340 0.864 0.000 0.623 254 Q C -0.072 175.937 176.000 0.014 0.000 0.932 254 Q CA 0.753 56.553 55.803 -0.004 0.000 0.900 254 Q CB 0.022 28.748 28.738 -0.020 0.000 0.934 254 Q HN -0.025 nan 8.270 nan 0.000 0.343 255 M N 0.159 119.773 119.600 0.024 0.000 3.984 255 M HA -0.284 4.715 4.480 0.864 0.000 0.185 255 M C 0.446 176.768 176.300 0.037 0.000 1.526 255 M CA 0.900 56.226 55.300 0.043 0.000 1.077 255 M CB 0.135 32.765 32.600 0.050 0.000 1.373 255 M HN 0.641 nan 8.290 nan 0.000 0.224 256 T N 2.270 116.849 114.554 0.042 0.000 2.706 256 T HA -0.076 4.793 4.350 0.864 0.000 0.255 256 T C 1.426 176.148 174.700 0.036 0.000 1.048 256 T CA 1.879 64.001 62.100 0.037 0.000 1.153 256 T CB -0.014 68.877 68.868 0.038 0.000 0.865 256 T HN 0.873 nan 8.240 nan 0.000 0.414 257 T N 1.348 115.927 114.554 0.042 0.000 2.635 257 T HA -0.043 4.825 4.350 0.864 0.000 0.267 257 T C 1.126 175.849 174.700 0.039 0.000 1.040 257 T CA 1.473 63.597 62.100 0.041 0.000 1.156 257 T CB -0.191 68.705 68.868 0.047 0.000 0.863 257 T HN 0.378 nan 8.240 nan 0.000 0.430 258 S N -1.108 114.617 115.700 0.043 0.000 2.776 258 S HA 0.538 5.526 4.470 0.864 0.000 0.292 258 S C -1.793 172.830 174.600 0.038 0.000 1.187 258 S CA -1.012 57.211 58.200 0.039 0.000 0.834 258 S CB 1.129 64.355 63.200 0.043 0.000 1.199 258 S HN 0.208 nan 8.310 nan 0.000 0.514 259 R N 1.840 122.360 120.500 0.034 0.000 2.233 259 R HA 0.394 5.253 4.340 0.864 0.000 0.334 259 R C -0.694 175.627 176.300 0.035 0.000 1.037 259 R CA -0.789 55.329 56.100 0.031 0.000 0.920 259 R CB 0.843 31.160 30.300 0.028 0.000 1.137 259 R HN 0.352 nan 8.270 nan 0.000 0.492 260 K N 2.738 123.160 120.400 0.037 0.000 2.144 260 K HA 0.258 5.096 4.320 0.864 0.000 0.270 260 K C 0.214 176.836 176.600 0.037 0.000 1.005 260 K CA -0.526 55.787 56.287 0.043 0.000 0.932 260 K CB 1.458 33.991 32.500 0.055 0.000 1.021 260 K HN 0.281 nan 8.250 nan 0.000 0.462 261 K N 0.770 121.193 120.400 0.038 0.000 2.202 261 K HA 0.290 5.129 4.320 0.864 0.000 0.264 261 K C -0.346 176.278 176.600 0.040 0.000 1.010 261 K CA -0.576 55.733 56.287 0.036 0.000 0.940 261 K CB 0.915 33.431 32.500 0.026 0.000 0.983 261 K HN 0.164 nan 8.250 nan 0.000 0.475 262 V N 4.468 124.409 119.914 0.045 0.000 2.376 262 V HA 0.286 4.925 4.120 0.864 0.000 0.287 262 V C -0.634 175.500 176.094 0.067 0.000 1.015 262 V CA -0.691 61.640 62.300 0.052 0.000 0.834 262 V CB 0.936 32.787 31.823 0.046 0.000 1.001 262 V HN 0.564 nan 8.190 nan 0.000 0.428 263 L N 7.288 128.558 121.223 0.079 0.000 2.454 263 L HA 0.429 5.287 4.340 0.864 0.000 0.258 263 L C -2.656 174.311 176.870 0.161 0.000 1.025 263 L CA -1.562 53.337 54.840 0.099 0.000 0.901 263 L CB 2.083 44.175 42.059 0.055 0.000 1.210 263 L HN 0.408 nan 8.230 nan 0.000 0.457 264 P HA -0.020 nan 4.420 nan 0.000 0.268 264 P C -0.993 176.495 177.300 0.313 0.000 1.205 264 P CA 0.134 63.371 63.100 0.228 0.000 0.771 264 P CB 0.346 32.182 31.700 0.227 0.000 0.858 265 Y N 2.508 122.945 120.300 0.229 0.000 2.359 265 Y HA 0.283 5.364 4.550 0.884 0.000 0.334 265 Y C -0.025 176.227 175.900 0.588 0.000 1.058 265 Y CA 0.540 58.872 58.100 0.387 0.000 1.244 265 Y CB 0.309 38.959 38.460 0.318 0.000 1.187 265 Y HN 0.337 nan 8.280 nan 0.000 0.510 266 Y N 4.482 125.119 120.300 0.562 0.000 2.391 266 Y HA 0.378 5.445 4.550 0.862 0.000 0.341 266 Y C -1.461 174.771 175.900 0.553 0.000 0.965 266 Y CA -1.335 57.094 58.100 0.549 0.000 1.067 266 Y CB 0.878 39.543 38.460 0.341 0.000 1.199 266 Y HN 0.691 nan 8.280 nan 0.000 0.450 267 W N 7.119 128.318 121.300 -0.168 0.000 2.627 267 W HA 0.289 5.476 4.660 0.877 0.000 0.339 267 W C -0.577 175.801 176.519 -0.235 0.000 1.058 267 W CA -2.025 55.125 57.345 -0.325 0.000 1.223 267 W CB 0.894 29.754 29.460 -0.999 0.000 1.389 267 W HN 0.650 nan 8.180 nan 0.000 0.541 268 Y N 1.793 122.099 120.300 0.010 0.000 2.461 268 Y HA 0.418 5.486 4.550 0.863 0.000 0.277 268 Y C 0.263 175.812 175.900 -0.586 0.000 1.182 268 Y CA -0.126 57.920 58.100 -0.090 0.000 1.276 268 Y CB -0.268 38.378 38.460 0.311 0.000 1.087 268 Y HN -0.188 nan 8.280 nan 0.000 0.519 269 K N 0.604 120.051 120.400 -1.588 0.000 2.281 269 K HA 0.283 5.121 4.320 0.864 0.000 0.242 269 K C -1.455 174.438 176.600 -1.179 0.000 0.971 269 K CA -1.027 54.346 56.287 -1.522 0.000 0.834 269 K CB 1.405 32.598 32.500 -2.179 0.000 1.181 269 K HN 0.113 nan 8.250 nan 0.000 0.435 270 Y N 1.447 121.430 120.300 -0.529 0.000 2.359 270 Y HA -0.026 5.042 4.550 0.864 0.000 0.330 270 Y C 2.046 177.849 175.900 -0.161 0.000 1.143 270 Y CA 0.339 58.316 58.100 -0.206 0.000 1.318 270 Y CB 0.901 39.360 38.460 -0.001 0.000 1.234 270 Y HN 0.628 nan 8.280 nan 0.000 0.522 271 Q N 1.525 121.461 119.800 0.227 0.000 2.170 271 Q HA -0.204 4.654 4.340 0.864 0.000 0.203 271 Q C 0.859 177.017 176.000 0.262 0.000 0.976 271 Q CA 1.839 57.861 55.803 0.365 0.000 0.858 271 Q CB 0.143 29.133 28.738 0.421 0.000 0.907 271 Q HN 0.911 nan 8.270 nan 0.000 0.433 272 D N -1.433 119.094 120.400 0.212 0.000 2.369 272 D HA -0.014 5.145 4.640 0.864 0.000 0.211 272 D C 0.207 176.550 176.300 0.071 0.000 1.077 272 D CA 0.102 54.189 54.000 0.146 0.000 0.842 272 D CB 0.245 41.136 40.800 0.151 0.000 0.947 272 D HN 0.029 nan 8.370 nan 0.000 0.509 273 R N 0.838 121.371 120.500 0.055 0.000 2.653 273 R HA 0.308 5.166 4.340 0.864 0.000 0.269 273 R C 0.555 176.806 176.300 -0.083 0.000 1.603 273 R CA -0.277 55.777 56.100 -0.076 0.000 1.671 273 R CB 0.598 30.749 30.300 -0.248 0.000 1.300 273 R HN -0.014 nan 8.270 nan 0.000 0.668 274 R N -0.057 120.398 120.500 -0.075 0.000 2.249 274 R HA -0.115 4.743 4.340 0.864 0.000 0.230 274 R C 0.299 176.473 176.300 -0.211 0.000 1.121 274 R CA 1.061 57.075 56.100 -0.143 0.000 0.997 274 R CB 0.208 30.553 30.300 0.075 0.000 0.867 274 R HN 0.227 nan 8.270 nan 0.000 0.465 275 D N -0.598 119.710 120.400 -0.153 0.000 2.349 275 D HA 0.026 5.185 4.640 0.864 0.000 0.214 275 D C -0.173 176.034 176.300 -0.155 0.000 1.063 275 D CA 0.596 54.512 54.000 -0.140 0.000 0.847 275 D CB 0.613 41.355 40.800 -0.096 0.000 0.933 275 D HN -0.027 nan 8.370 nan 0.000 0.513 276 T N 1.866 116.327 114.554 -0.156 0.000 2.744 276 T HA 0.159 5.028 4.350 0.864 0.000 0.291 276 T C -0.098 174.542 174.700 -0.100 0.000 0.957 276 T CA -0.696 61.359 62.100 -0.075 0.000 1.002 276 T CB 1.495 70.352 68.868 -0.018 0.000 0.919 276 T HN -0.111 nan 8.240 nan 0.000 0.468 277 D N 2.400 122.703 120.400 -0.162 0.000 2.382 277 D HA 0.124 5.282 4.640 0.864 0.000 0.245 277 D C 0.358 176.580 176.300 -0.131 0.000 1.120 277 D CA -0.446 53.350 54.000 -0.340 0.000 0.890 277 D CB 0.827 41.176 40.800 -0.751 0.000 1.201 277 D HN 0.220 nan 8.370 nan 0.000 0.433 278 L N 1.889 122.972 121.223 -0.234 0.000 2.490 278 L HA -0.040 4.818 4.340 0.864 0.000 0.274 278 L C 1.146 178.161 176.870 0.242 0.000 1.201 278 L CA 0.324 55.069 54.840 -0.159 0.000 0.869 278 L CB 0.214 42.203 42.059 -0.117 0.000 1.123 278 L HN 0.388 nan 8.230 nan 0.000 0.484 279 S N 3.811 119.708 115.700 0.329 0.000 2.589 279 S HA 0.145 5.133 4.470 0.864 0.000 0.265 279 S C 1.261 175.991 174.600 0.217 0.000 1.342 279 S CA -0.205 58.163 58.200 0.280 0.000 1.005 279 S CB 0.541 63.894 63.200 0.255 0.000 0.909 279 S HN 0.674 nan 8.310 nan 0.000 0.555 280 R N 0.826 121.423 120.500 0.163 0.000 2.096 280 R HA -0.088 4.771 4.340 0.864 0.000 0.235 280 R C 2.362 178.718 176.300 0.092 0.000 1.127 280 R CA 1.399 57.562 56.100 0.104 0.000 0.968 280 R CB -1.045 29.296 30.300 0.067 0.000 0.861 280 R HN 0.851 nan 8.270 nan 0.000 0.440 281 A N 1.047 123.923 122.820 0.094 0.000 1.902 281 A HA -0.185 4.653 4.320 0.864 0.000 0.217 281 A C 1.652 179.290 177.584 0.090 0.000 1.181 281 A CA 1.883 53.965 52.037 0.075 0.000 0.623 281 A CB -0.502 18.535 19.000 0.062 0.000 0.818 281 A HN 0.364 nan 8.150 nan 0.000 0.443 282 D N -0.054 120.423 120.400 0.129 0.000 2.117 282 D HA -0.083 5.075 4.640 0.864 0.000 0.198 282 D C 1.994 178.388 176.300 0.156 0.000 0.982 282 D CA 0.878 54.967 54.000 0.148 0.000 0.828 282 D CB -0.334 40.591 40.800 0.207 0.000 0.967 282 D HN 0.436 nan 8.370 nan 0.000 0.464 283 L N 0.890 122.211 121.223 0.164 0.000 1.989 283 L HA -0.205 4.653 4.340 0.864 0.000 0.211 283 L C 2.385 179.305 176.870 0.083 0.000 1.071 283 L CA 1.370 56.309 54.840 0.165 0.000 0.749 283 L CB -0.393 41.744 42.059 0.130 0.000 0.890 283 L HN 0.044 nan 8.230 nan 0.000 0.431 284 E N -0.035 120.201 120.200 0.061 0.000 2.038 284 E HA -0.253 4.615 4.350 0.864 0.000 0.195 284 E C 2.259 178.878 176.600 0.031 0.000 1.000 284 E CA 1.345 57.764 56.400 0.032 0.000 0.803 284 E CB -0.254 29.463 29.700 0.029 0.000 0.750 284 E HN 0.516 nan 8.360 nan 0.000 0.448 285 A N 1.100 123.948 122.820 0.047 0.000 1.898 285 A HA -0.177 4.661 4.320 0.864 0.000 0.216 285 A C 2.456 180.069 177.584 0.049 0.000 1.181 285 A CA 2.150 54.212 52.037 0.041 0.000 0.620 285 A CB -0.976 18.050 19.000 0.044 0.000 0.819 285 A HN 0.424 nan 8.150 nan 0.000 0.442 286 T N -1.854 112.750 114.554 0.083 0.000 2.896 286 T HA 0.054 4.922 4.350 0.864 0.000 0.263 286 T C 1.824 176.548 174.700 0.041 0.000 1.050 286 T CA 1.168 63.334 62.100 0.110 0.000 1.140 286 T CB -0.472 68.526 68.868 0.217 0.000 0.877 286 T HN 0.270 nan 8.240 nan 0.000 0.457 287 L N 0.057 121.247 121.223 -0.055 0.000 2.093 287 L HA 0.085 4.943 4.340 0.864 0.000 0.208 287 L C 3.229 180.052 176.870 -0.079 0.000 1.085 287 L CA 1.106 55.810 54.840 -0.227 0.000 0.755 287 L CB -0.443 41.439 42.059 -0.295 0.000 0.904 287 L HN 0.175 nan 8.230 nan 0.000 0.435 288 R N 0.155 120.636 120.500 -0.032 0.000 2.096 288 R HA -0.194 4.664 4.340 0.864 0.000 0.235 288 R C 2.316 178.612 176.300 -0.006 0.000 1.127 288 R CA 1.278 57.365 56.100 -0.021 0.000 0.968 288 R CB -0.150 30.144 30.300 -0.010 0.000 0.861 288 R HN 0.043 nan 8.270 nan 0.000 0.440 289 K N 1.204 121.612 120.400 0.013 0.000 2.057 289 K HA -0.078 4.760 4.320 0.864 0.000 0.207 289 K C 1.684 178.313 176.600 0.048 0.000 1.049 289 K CA 1.457 57.762 56.287 0.030 0.000 0.931 289 K CB -0.283 32.242 32.500 0.041 0.000 0.714 289 K HN 0.113 nan 8.250 nan 0.000 0.440 290 I N 0.256 120.861 120.570 0.059 0.000 2.163 290 I HA -0.298 4.390 4.170 0.864 0.000 0.243 290 I C 1.870 178.098 176.117 0.185 0.000 1.085 290 I CA 1.770 63.147 61.300 0.128 0.000 1.347 290 I CB -0.496 37.574 38.000 0.116 0.000 1.044 290 I HN 0.214 nan 8.210 nan 0.000 0.408 291 T N -0.311 114.305 114.554 0.105 0.000 2.812 291 T HA -0.135 4.733 4.350 0.864 0.000 0.264 291 T C 1.490 176.167 174.700 -0.038 0.000 1.042 291 T CA 1.295 63.361 62.100 -0.056 0.000 1.140 291 T CB -0.292 68.375 68.868 -0.335 0.000 0.870 291 T HN 0.260 nan 8.240 nan 0.000 0.445 292 D N 1.257 121.645 120.400 -0.020 0.000 2.178 292 D HA -0.006 5.152 4.640 0.864 0.000 0.201 292 D C 1.891 178.201 176.300 0.018 0.000 0.980 292 D CA 0.680 54.674 54.000 -0.010 0.000 0.842 292 D CB -0.310 40.487 40.800 -0.006 0.000 0.948 292 D HN 0.316 nan 8.370 nan 0.000 0.472 293 L N -0.846 120.403 121.223 0.044 0.000 2.478 293 L HA 0.106 4.964 4.340 0.864 0.000 0.223 293 L C 1.423 178.333 176.870 0.067 0.000 1.140 293 L CA 0.643 55.513 54.840 0.051 0.000 0.842 293 L CB -0.042 42.051 42.059 0.057 0.000 0.953 293 L HN 0.178 nan 8.230 nan 0.000 0.452 294 G N -0.354 108.502 108.800 0.094 0.000 2.131 294 G HA2 -0.182 4.296 3.960 0.864 0.000 0.201 294 G HA3 -0.182 4.296 3.960 0.864 0.000 0.201 294 G C 0.345 175.346 174.900 0.168 0.000 1.000 294 G CA -0.144 45.025 45.100 0.115 0.000 0.680 294 G HN 0.459 nan 8.290 nan 0.000 0.514 295 A N -0.133 122.825 122.820 0.229 0.000 2.429 295 A HA 0.513 5.351 4.320 0.864 0.000 0.242 295 A C 1.114 178.864 177.584 0.276 0.000 1.088 295 A CA 0.731 52.907 52.037 0.232 0.000 0.784 295 A CB 0.303 19.460 19.000 0.262 0.000 1.038 295 A HN 0.240 nan 8.150 nan 0.000 0.501 296 D N 0.085 120.557 120.400 0.121 0.000 2.340 296 D HA 0.341 5.499 4.640 0.864 0.000 0.220 296 D C 0.878 176.989 176.300 -0.315 0.000 1.039 296 D CA 1.456 55.476 54.000 0.033 0.000 0.866 296 D CB 0.260 41.077 40.800 0.028 0.000 0.913 296 D HN 0.899 nan 8.370 nan 0.000 0.523 297 G N 0.774 109.190 108.800 -0.640 0.000 2.302 297 G HA2 0.256 4.734 3.960 0.864 0.000 0.264 297 G HA3 0.256 4.734 3.960 0.864 0.000 0.264 297 G C -1.583 173.131 174.900 -0.311 0.000 1.335 297 G CA -0.607 43.713 45.100 -1.300 0.000 0.982 297 G HN 0.159 nan 8.290 nan 0.000 0.473 298 F N -1.988 117.818 119.950 -0.241 0.000 2.741 298 F HA 0.835 5.878 4.527 0.860 0.000 0.311 298 F C -1.194 174.639 175.800 0.055 0.000 1.149 298 F CA -1.544 56.444 58.000 -0.019 0.000 0.930 298 F CB 1.206 40.234 39.000 0.046 0.000 1.312 298 F HN 0.508 nan 8.300 nan 0.000 0.450 299 I N 2.748 123.453 120.570 0.225 0.000 2.389 299 I HA 0.411 5.099 4.170 0.864 0.000 0.288 299 I C -0.804 175.424 176.117 0.185 0.000 0.999 299 I CA -0.631 60.687 61.300 0.030 0.000 1.129 299 I CB 1.832 39.560 38.000 -0.453 0.000 1.288 299 I HN 0.475 nan 8.210 nan 0.000 0.444 300 I N 5.469 126.203 120.570 0.274 0.000 2.337 300 I HA 0.160 4.848 4.170 0.864 0.000 0.291 300 I C -0.611 175.659 176.117 0.256 0.000 1.046 300 I CA -0.126 61.407 61.300 0.389 0.000 1.324 300 I CB 0.555 38.784 38.000 0.380 0.000 1.409 300 I HN 0.575 nan 8.210 nan 0.000 0.494 301 W N 6.405 127.820 121.300 0.191 0.000 2.578 301 W HA 0.735 5.920 4.660 0.875 0.000 0.353 301 W C -0.139 176.455 176.519 0.125 0.000 1.088 301 W CA -0.347 57.075 57.345 0.127 0.000 1.235 301 W CB 1.828 31.439 29.460 0.252 0.000 1.362 301 W HN 0.441 nan 8.180 nan 0.000 0.592 302 G N 1.672 109.846 108.800 -1.043 0.000 2.660 302 G HA2 0.446 4.924 3.960 0.864 0.000 0.294 302 G HA3 0.446 4.924 3.960 0.864 0.000 0.294 302 G C -1.696 172.109 174.900 -1.825 0.000 1.369 302 G CA -0.801 43.690 45.100 -1.015 0.000 0.912 302 G HN 0.469 nan 8.290 nan 0.000 0.479 303 S N -0.301 114.660 115.700 -1.233 0.000 2.554 303 S HA 0.398 5.386 4.470 0.864 0.000 0.278 303 S C 1.777 176.088 174.600 -0.482 0.000 1.242 303 S CA 0.389 58.091 58.200 -0.831 0.000 1.051 303 S CB 1.501 64.471 63.200 -0.382 0.000 0.986 303 S HN 0.956 nan 8.310 nan 0.000 0.502 304 S N 2.939 118.407 115.700 -0.387 0.000 2.383 304 S HA -0.133 4.855 4.470 0.864 0.000 0.229 304 S C 1.124 175.583 174.600 -0.234 0.000 1.030 304 S CA 1.880 59.883 58.200 -0.327 0.000 1.002 304 S CB -0.668 62.377 63.200 -0.259 0.000 0.829 304 S HN 0.841 nan 8.310 nan 0.000 0.467 305 D N 1.230 121.527 120.400 -0.170 0.000 2.263 305 D HA -0.058 5.100 4.640 0.864 0.000 0.208 305 D C 0.983 177.229 176.300 -0.091 0.000 0.971 305 D CA 0.870 54.807 54.000 -0.105 0.000 0.867 305 D CB -0.411 40.350 40.800 -0.064 0.000 0.929 305 D HN 0.497 nan 8.370 nan 0.000 0.492 306 D N -0.121 120.211 120.400 -0.114 0.000 2.339 306 D HA 0.081 5.240 4.640 0.864 0.000 0.217 306 D C 1.139 177.391 176.300 -0.079 0.000 1.050 306 D CA 0.153 54.108 54.000 -0.076 0.000 0.856 306 D CB 0.507 41.274 40.800 -0.055 0.000 0.922 306 D HN 0.435 nan 8.370 nan 0.000 0.518 307 I N -1.555 118.938 120.570 -0.129 0.000 2.814 307 I HA 0.263 4.951 4.170 0.864 0.000 0.329 307 I C -0.260 175.800 176.117 -0.095 0.000 1.451 307 I CA -0.560 60.681 61.300 -0.099 0.000 0.830 307 I CB 0.179 38.070 38.000 -0.183 0.000 1.945 307 I HN -0.297 nan 8.210 nan 0.000 0.572 308 N N 0.924 119.586 118.700 -0.063 0.000 2.234 308 N HA 0.125 5.383 4.740 0.864 0.000 0.227 308 N C 0.171 175.715 175.510 0.056 0.000 1.151 308 N CA 0.114 53.142 53.050 -0.037 0.000 0.865 308 N CB 0.410 38.853 38.487 -0.073 0.000 1.066 308 N HN 0.564 nan 8.380 nan 0.000 0.515 309 T N -4.338 110.239 114.554 0.038 0.000 2.896 309 T HA 0.366 5.234 4.350 0.864 0.000 0.297 309 T C 0.641 175.170 174.700 -0.285 0.000 1.108 309 T CA -0.878 61.190 62.100 -0.053 0.000 1.004 309 T CB 2.740 71.561 68.868 -0.079 0.000 1.159 309 T HN -0.068 nan 8.240 nan 0.000 0.499 310 K N 0.692 120.590 120.400 -0.837 0.000 2.032 310 K HA -0.054 4.784 4.320 0.864 0.000 0.209 310 K C 2.383 178.795 176.600 -0.313 0.000 1.048 310 K CA 1.664 57.378 56.287 -0.955 0.000 0.927 310 K CB -0.807 31.062 32.500 -1.051 0.000 0.712 310 K HN 0.716 nan 8.250 nan 0.000 0.441 311 A N 1.235 123.931 122.820 -0.207 0.000 1.933 311 A HA -0.182 4.656 4.320 0.864 0.000 0.218 311 A C 1.876 179.449 177.584 -0.019 0.000 1.175 311 A CA 1.721 53.707 52.037 -0.085 0.000 0.628 311 A CB -0.346 18.614 19.000 -0.066 0.000 0.814 311 A HN 0.330 nan 8.150 nan 0.000 0.444 312 K N -0.835 119.556 120.400 -0.015 0.000 2.097 312 K HA -0.118 4.720 4.320 0.864 0.000 0.205 312 K C 2.061 178.744 176.600 0.138 0.000 1.050 312 K CA 1.343 57.660 56.287 0.049 0.000 0.938 312 K CB -0.473 32.039 32.500 0.021 0.000 0.718 312 K HN 0.560 nan 8.250 nan 0.000 0.442 313 c N 1.054 119.737 118.600 0.139 0.000 2.413 313 c HA -0.098 4.990 4.570 0.864 0.000 0.276 313 c C 2.512 176.797 174.090 0.325 0.000 1.236 313 c CA 0.663 57.175 56.329 0.306 0.000 1.735 313 c CB -0.848 41.856 42.510 0.325 0.000 2.031 313 c HN 0.411 nan 8.230 nan 0.000 0.474 314 L N 0.361 121.674 121.223 0.150 0.000 2.093 314 L HA -0.175 4.683 4.340 0.864 0.000 0.208 314 L C 2.891 179.826 176.870 0.109 0.000 1.085 314 L CA 1.296 56.193 54.840 0.095 0.000 0.755 314 L CB -0.819 41.255 42.059 0.024 0.000 0.904 314 L HN 0.409 nan 8.230 nan 0.000 0.435 315 Q N 0.121 119.997 119.800 0.127 0.000 2.079 315 Q HA -0.237 4.622 4.340 0.864 0.000 0.200 315 Q C 2.220 178.342 176.000 0.202 0.000 0.974 315 Q CA 1.783 57.664 55.803 0.130 0.000 0.840 315 Q CB -0.232 28.570 28.738 0.107 0.000 0.898 315 Q HN 0.443 nan 8.270 nan 0.000 0.430 316 F N 1.358 121.398 119.950 0.150 0.000 2.146 316 F HA -0.096 4.951 4.527 0.866 0.000 0.298 316 F C 2.497 178.468 175.800 0.286 0.000 1.096 316 F CA 1.588 59.700 58.000 0.187 0.000 1.275 316 F CB -0.258 38.828 39.000 0.143 0.000 1.008 316 F HN 0.018 nan 8.300 nan 0.000 0.480 317 R N 0.383 120.973 120.500 0.149 0.000 2.096 317 R HA -0.204 4.654 4.340 0.864 0.000 0.235 317 R C 2.363 178.600 176.300 -0.106 0.000 1.127 317 R CA 1.830 57.924 56.100 -0.010 0.000 0.968 317 R CB -0.465 29.762 30.300 -0.123 0.000 0.861 317 R HN 0.481 nan 8.270 nan 0.000 0.440 318 E N -0.787 119.395 120.200 -0.030 0.000 2.077 318 E HA -0.260 4.608 4.350 0.864 0.000 0.193 318 E C 1.688 178.272 176.600 -0.026 0.000 0.989 318 E CA 1.365 57.753 56.400 -0.019 0.000 0.800 318 E CB -0.223 29.494 29.700 0.029 0.000 0.746 318 E HN 0.419 nan 8.360 nan 0.000 0.452 319 Y N 0.866 121.076 120.300 -0.149 0.000 2.181 319 Y HA -0.217 4.850 4.550 0.863 0.000 0.288 319 Y C 2.044 177.795 175.900 -0.249 0.000 1.146 319 Y CA 1.534 59.539 58.100 -0.157 0.000 1.164 319 Y CB -0.423 37.971 38.460 -0.110 0.000 0.982 319 Y HN 0.178 nan 8.280 nan 0.000 0.515 320 L N 1.005 121.941 121.223 -0.479 0.000 2.042 320 L HA -0.254 4.604 4.340 0.864 0.000 0.210 320 L C 1.838 178.468 176.870 -0.401 0.000 1.076 320 L CA 2.192 56.733 54.840 -0.498 0.000 0.749 320 L CB -0.998 40.828 42.059 -0.388 0.000 0.893 320 L HN 0.251 nan 8.230 nan 0.000 0.432 321 N N -0.500 118.067 118.700 -0.223 0.000 2.333 321 N HA -0.087 5.171 4.740 0.864 0.000 0.178 321 N C 1.468 176.904 175.510 -0.123 0.000 1.018 321 N CA 0.921 53.917 53.050 -0.091 0.000 0.882 321 N CB -0.295 38.182 38.487 -0.016 0.000 0.984 321 N HN 0.439 nan 8.380 nan 0.000 0.434 322 N N 0.909 119.515 118.700 -0.157 0.000 2.135 322 N HA -0.054 5.205 4.740 0.864 0.000 0.186 322 N C 1.245 176.645 175.510 -0.184 0.000 1.027 322 N CA 1.138 54.115 53.050 -0.122 0.000 0.849 322 N CB 0.161 38.610 38.487 -0.064 0.000 1.002 322 N HN 0.294 nan 8.380 nan 0.000 0.425 323 E N -0.776 119.209 120.200 -0.357 0.000 2.940 323 E HA 0.097 4.965 4.350 0.864 0.000 0.203 323 E C 1.781 178.107 176.600 -0.456 0.000 0.995 323 E CA -0.175 55.998 56.400 -0.378 0.000 1.396 323 E CB -0.615 28.848 29.700 -0.395 0.000 1.310 323 E HN 0.034 nan 8.360 nan 0.000 0.613 324 L N 1.891 122.687 121.223 -0.713 0.000 2.017 324 L HA 0.037 4.895 4.340 0.864 0.000 0.208 324 L C 2.084 178.733 176.870 -0.369 0.000 1.073 324 L CA 2.573 57.154 54.840 -0.431 0.000 0.745 324 L CB -1.017 40.834 42.059 -0.348 0.000 0.894 324 L HN 0.214 nan 8.230 nan 0.000 0.432 325 G N -0.443 107.962 108.800 -0.658 0.000 2.545 325 G HA2 -0.236 4.242 3.960 0.864 0.000 0.217 325 G HA3 -0.236 4.242 3.960 0.864 0.000 0.217 325 G C -0.542 173.881 174.900 -0.796 0.000 1.218 325 G CA 1.038 45.362 45.100 -1.295 0.000 0.787 325 G HN 0.371 nan 8.290 nan 0.000 0.571 326 P HA -0.108 nan 4.420 nan 0.000 0.215 326 P C 2.237 179.487 177.300 -0.083 0.000 1.157 326 P CA 2.239 65.252 63.100 -0.146 0.000 0.874 326 P CB -0.179 31.460 31.700 -0.102 0.000 0.790 327 A N -0.828 121.928 122.820 -0.108 0.000 1.877 327 A HA -0.170 4.668 4.320 0.864 0.000 0.216 327 A C 2.364 179.956 177.584 0.013 0.000 1.186 327 A CA 1.892 53.906 52.037 -0.039 0.000 0.620 327 A CB -1.712 17.265 19.000 -0.037 0.000 0.822 327 A HN 0.031 nan 8.150 nan 0.000 0.443 328 V N 0.204 120.132 119.914 0.023 0.000 2.343 328 V HA -0.267 4.371 4.120 0.864 0.000 0.247 328 V C 2.552 178.723 176.094 0.128 0.000 1.051 328 V CA 2.386 64.772 62.300 0.144 0.000 1.036 328 V CB -0.620 31.307 31.823 0.173 0.000 0.654 328 V HN 0.671 nan 8.190 nan 0.000 0.451 329 K N -0.475 119.982 120.400 0.095 0.000 2.032 329 K HA -0.135 4.703 4.320 0.864 0.000 0.209 329 K C 1.126 177.772 176.600 0.077 0.000 1.048 329 K CA 1.438 57.797 56.287 0.121 0.000 0.927 329 K CB 0.180 32.795 32.500 0.192 0.000 0.712 329 K HN 0.372 nan 8.250 nan 0.000 0.441 330 R N 0.000 120.532 120.500 0.054 0.000 2.786 330 R HA 0.000 4.858 4.340 0.864 0.000 0.208 330 R CA 0.000 56.118 56.100 0.030 0.000 0.921 330 R CB 0.000 30.314 30.300 0.022 0.000 0.687 330 R HN 0.000 nan 8.270 nan 0.000 0.535