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 3guw_1_C DATA FIRST_RESID 2 DATA SEQUENCE YFDSHLHSEG LGFSELVKLK ENGIKEVCSL AFFPVKPKYP QTXIDVFRKL DATA SEQUENCE TEFEPLRCEA AGVKXHPAVG IHPRCIPPDY EFVLGYLEEG EWVAFGEIGL DATA SEQUENCE ELVTDEEIEV LKSQLELAKR XDVPCIIHTP RGNKLKATRK TLEILESLDF DATA SEQUENCE PADLAVIDHV NFETLDXVLE TEYWIGLTVQ XXXXXXXDAA RIVAEHGXER DATA SEQUENCE FXLNSDAGYR XXXXXXVAEA AVKIEEAVGR EEXEKVAREN ARKFLRV 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 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 176.028 175.900 0.213 0.000 1.272 2 Y CA 0.000 58.179 58.100 0.132 0.000 1.940 2 Y CB 0.000 38.512 38.460 0.087 0.000 1.050 3 F N 1.085 121.168 119.950 0.221 0.000 2.654 3 F HA 0.523 5.153 4.527 0.171 0.000 0.308 3 F C -1.834 174.047 175.800 0.135 0.000 1.108 3 F CA -0.786 57.304 58.000 0.150 0.000 0.957 3 F CB 2.020 41.092 39.000 0.119 0.000 1.309 3 F HN 0.453 nan 8.300 nan 0.000 0.446 4 D N 2.685 123.132 120.400 0.078 0.000 2.328 4 D HA 0.289 5.029 4.640 0.166 0.000 0.243 4 D C -0.963 175.430 176.300 0.156 0.000 1.324 4 D CA -0.144 53.958 54.000 0.170 0.000 0.966 4 D CB 1.001 41.827 40.800 0.043 0.000 1.324 4 D HN 0.598 nan 8.370 nan 0.000 0.549 5 S N 2.567 118.532 115.700 0.442 0.000 2.587 5 S HA 0.160 4.729 4.470 0.166 0.000 0.260 5 S C 0.392 175.147 174.600 0.259 0.000 1.353 5 S CA -0.234 58.203 58.200 0.396 0.000 0.995 5 S CB 0.097 63.523 63.200 0.378 0.000 0.912 5 S HN 0.713 nan 8.310 nan 0.000 0.568 6 H N -0.669 118.447 119.070 0.076 0.000 2.862 6 H HA -0.130 4.523 4.556 0.161 0.000 0.299 6 H C -0.890 174.379 175.328 -0.099 0.000 0.877 6 H CA 0.579 56.608 56.048 -0.031 0.000 0.955 6 H CB -0.953 28.807 29.762 -0.003 0.000 1.579 6 H HN 0.717 nan 8.280 nan 0.000 0.321 7 L N 5.764 126.995 121.223 0.014 0.000 2.752 7 L HA 0.240 4.680 4.340 0.166 0.000 0.257 7 L C -1.083 175.732 176.870 -0.092 0.000 0.968 7 L CA -0.794 53.996 54.840 -0.083 0.000 0.953 7 L CB 0.825 42.859 42.059 -0.042 0.000 1.286 7 L HN 0.443 nan 8.230 nan 0.000 0.443 8 H N 3.539 122.662 119.070 0.088 0.000 3.145 8 H HA 0.184 4.838 4.556 0.165 0.000 0.263 8 H C 0.804 176.095 175.328 -0.062 0.000 1.057 8 H CA 0.371 56.462 56.048 0.071 0.000 1.477 8 H CB 1.343 31.186 29.762 0.135 0.000 1.529 8 H HN 0.736 nan 8.280 nan 0.000 0.508 9 S N 2.895 118.634 115.700 0.066 0.000 2.371 9 S HA -0.113 4.457 4.470 0.166 0.000 0.224 9 S C 1.609 176.159 174.600 -0.083 0.000 1.029 9 S CA 0.672 58.850 58.200 -0.035 0.000 0.978 9 S CB 0.111 63.292 63.200 -0.032 0.000 0.833 9 S HN 0.661 nan 8.310 nan 0.000 0.466 10 E N 0.772 120.954 120.200 -0.028 0.000 2.501 10 E HA -0.057 4.393 4.350 0.166 0.000 0.203 10 E C 1.304 177.690 176.600 -0.357 0.000 1.072 10 E CA 0.614 56.996 56.400 -0.029 0.000 0.885 10 E CB -0.162 29.639 29.700 0.168 0.000 0.813 10 E HN 0.534 nan 8.360 nan 0.000 0.556 11 G N 0.225 108.600 108.800 -0.707 0.000 3.651 11 G HA2 0.311 4.371 3.960 0.166 0.000 0.279 11 G HA3 0.311 4.371 3.960 0.166 0.000 0.279 11 G C -0.021 174.642 174.900 -0.396 0.000 1.024 11 G CA -0.316 44.125 45.100 -1.099 0.000 0.813 11 G HN -0.041 nan 8.290 nan 0.000 0.518 12 L N 0.417 121.505 121.223 -0.224 0.000 2.354 12 L HA 0.729 5.169 4.340 0.166 0.000 0.269 12 L C 0.559 177.390 176.870 -0.065 0.000 1.005 12 L CA -1.125 53.645 54.840 -0.117 0.000 0.819 12 L CB 2.375 44.370 42.059 -0.108 0.000 1.311 12 L HN 0.098 nan 8.230 nan 0.000 0.423 13 G N -0.302 108.486 108.800 -0.020 0.000 2.462 13 G HA2 0.283 4.342 3.960 0.166 0.000 0.319 13 G HA3 0.283 4.342 3.960 0.166 0.000 0.319 13 G C 0.116 175.056 174.900 0.067 0.000 1.171 13 G CA -0.305 44.819 45.100 0.040 0.000 0.920 13 G HN 0.532 nan 8.290 nan 0.000 0.499 14 F N 1.035 120.971 119.950 -0.023 0.000 2.154 14 F HA -0.182 4.441 4.527 0.160 0.000 0.301 14 F C 2.916 178.698 175.800 -0.030 0.000 1.087 14 F CA 2.097 60.079 58.000 -0.031 0.000 1.274 14 F CB -0.125 38.863 39.000 -0.020 0.000 1.009 14 F HN 0.446 nan 8.300 nan 0.000 0.485 15 S N 0.061 115.916 115.700 0.258 0.000 2.351 15 S HA -0.258 4.312 4.470 0.166 0.000 0.220 15 S C 1.953 176.603 174.600 0.083 0.000 1.035 15 S CA 1.744 60.030 58.200 0.144 0.000 1.031 15 S CB -0.776 62.470 63.200 0.077 0.000 0.928 15 S HN 0.609 nan 8.310 nan 0.000 0.433 16 E N 0.992 121.219 120.200 0.045 0.000 2.118 16 E HA -0.152 4.298 4.350 0.166 0.000 0.195 16 E C 2.260 178.847 176.600 -0.022 0.000 0.992 16 E CA 1.304 57.707 56.400 0.004 0.000 0.804 16 E CB -0.463 29.231 29.700 -0.010 0.000 0.741 16 E HN 0.502 nan 8.360 nan 0.000 0.458 17 L N 0.867 122.063 121.223 -0.045 0.000 1.989 17 L HA -0.198 4.242 4.340 0.166 0.000 0.211 17 L C 2.445 179.264 176.870 -0.084 0.000 1.071 17 L CA 1.015 55.783 54.840 -0.119 0.000 0.749 17 L CB -0.141 41.756 42.059 -0.270 0.000 0.890 17 L HN 0.033 nan 8.230 nan 0.000 0.431 18 V N -0.406 119.505 119.914 -0.004 0.000 2.720 18 V HA -0.309 3.910 4.120 0.166 0.000 0.256 18 V C 2.377 178.470 176.094 -0.000 0.000 1.082 18 V CA 1.752 64.072 62.300 0.032 0.000 1.101 18 V CB -0.694 31.207 31.823 0.130 0.000 0.693 18 V HN 0.443 nan 8.190 nan 0.000 0.479 19 K N -0.363 120.033 120.400 -0.007 0.000 2.211 19 K HA -0.156 4.264 4.320 0.166 0.000 0.203 19 K C 2.020 178.593 176.600 -0.046 0.000 1.050 19 K CA 1.060 57.334 56.287 -0.021 0.000 0.945 19 K CB -0.074 32.416 32.500 -0.016 0.000 0.732 19 K HN 0.294 nan 8.250 nan 0.000 0.451 20 L N 1.646 122.834 121.223 -0.058 0.000 2.005 20 L HA -0.141 4.299 4.340 0.166 0.000 0.207 20 L C 2.297 179.113 176.870 -0.090 0.000 1.072 20 L CA 1.672 56.465 54.840 -0.078 0.000 0.744 20 L CB -0.620 41.385 42.059 -0.090 0.000 0.895 20 L HN 0.073 nan 8.230 nan 0.000 0.433 21 K N 0.274 120.628 120.400 -0.078 0.000 2.089 21 K HA -0.207 4.212 4.320 0.166 0.000 0.210 21 K C 0.580 177.137 176.600 -0.071 0.000 1.048 21 K CA 1.223 57.468 56.287 -0.070 0.000 0.926 21 K CB -0.092 32.380 32.500 -0.046 0.000 0.714 21 K HN 0.179 nan 8.250 nan 0.000 0.448 22 E N 0.991 121.153 120.200 -0.063 0.000 2.206 22 E HA 0.155 4.605 4.350 0.166 0.000 0.244 22 E C -0.596 175.950 176.600 -0.090 0.000 1.055 22 E CA -0.122 56.239 56.400 -0.065 0.000 0.970 22 E CB -0.352 29.326 29.700 -0.037 0.000 1.256 22 E HN 0.156 nan 8.360 nan 0.000 0.456 23 N N 1.920 120.532 118.700 -0.147 0.000 2.032 23 N HA 0.008 4.847 4.740 0.166 0.000 0.240 23 N C 0.594 175.878 175.510 -0.376 0.000 1.470 23 N CA 0.616 53.553 53.050 -0.189 0.000 1.093 23 N CB 0.467 38.876 38.487 -0.131 0.000 1.157 23 N HN 0.419 nan 8.380 nan 0.000 0.691 24 G N 1.481 110.033 108.800 -0.413 0.000 2.349 24 G HA2 -0.228 3.832 3.960 0.166 0.000 0.213 24 G HA3 -0.228 3.832 3.960 0.166 0.000 0.213 24 G C 0.173 174.844 174.900 -0.382 0.000 1.044 24 G CA 0.048 44.689 45.100 -0.765 0.000 0.633 24 G HN 0.192 nan 8.290 nan 0.000 0.506 25 I N 2.667 123.101 120.570 -0.227 0.000 2.668 25 I HA 0.092 4.362 4.170 0.166 0.000 0.309 25 I C 1.285 177.355 176.117 -0.079 0.000 1.195 25 I CA 0.500 61.760 61.300 -0.067 0.000 1.919 25 I CB 0.049 38.012 38.000 -0.062 0.000 1.551 25 I HN 0.143 nan 8.210 nan 0.000 0.908 26 K N 3.789 124.167 120.400 -0.036 0.000 2.387 26 K HA 0.258 4.678 4.320 0.166 0.000 0.198 26 K C 0.155 176.706 176.600 -0.081 0.000 1.022 26 K CA 0.174 56.431 56.287 -0.051 0.000 1.128 26 K CB 0.584 33.080 32.500 -0.006 0.000 0.853 26 K HN 0.510 nan 8.250 nan 0.000 0.523 27 E N 1.314 121.428 120.200 -0.144 0.000 2.274 27 E HA 0.214 4.663 4.350 0.166 0.000 0.269 27 E C -1.459 174.692 176.600 -0.747 0.000 0.891 27 E CA -0.593 55.606 56.400 -0.335 0.000 0.784 27 E CB 2.146 31.788 29.700 -0.096 0.000 1.225 27 E HN -0.027 nan 8.360 nan 0.000 0.412 28 V N -0.417 119.092 119.914 -0.674 0.000 3.160 28 V HA 0.691 4.911 4.120 0.166 0.000 0.310 28 V C -1.102 174.769 176.094 -0.371 0.000 1.181 28 V CA -0.949 60.994 62.300 -0.594 0.000 1.047 28 V CB 1.895 33.545 31.823 -0.288 0.000 1.068 28 V HN 0.807 nan 8.190 nan 0.000 0.441 29 C N 2.361 121.579 119.300 -0.138 0.000 2.386 29 C HA 0.748 5.307 4.460 0.166 0.000 0.318 29 C C 0.337 175.356 174.990 0.049 0.000 1.128 29 C CA 0.135 59.199 59.018 0.078 0.000 1.438 29 C CB -0.338 27.553 27.740 0.253 0.000 1.987 29 C HN 1.191 nan 8.230 nan 0.000 0.426 30 S N 5.325 121.047 115.700 0.037 0.000 2.537 30 S HA 0.741 5.311 4.470 0.166 0.000 0.275 30 S C -0.444 174.213 174.600 0.095 0.000 1.272 30 S CA -0.387 57.844 58.200 0.052 0.000 1.050 30 S CB 0.335 63.561 63.200 0.044 0.000 0.961 30 S HN 0.750 nan 8.310 nan 0.000 0.496 31 L N 3.167 124.476 121.223 0.142 0.000 2.330 31 L HA 0.704 5.144 4.340 0.166 0.000 0.271 31 L C 0.376 177.460 176.870 0.356 0.000 1.013 31 L CA -1.267 53.685 54.840 0.187 0.000 0.816 31 L CB 1.520 43.649 42.059 0.117 0.000 1.287 31 L HN 0.691 nan 8.230 nan 0.000 0.435 32 A N 1.963 124.953 122.820 0.283 0.000 2.440 32 A HA 0.581 5.000 4.320 0.166 0.000 0.251 32 A C -0.943 176.946 177.584 0.507 0.000 1.089 32 A CA 0.233 52.496 52.037 0.377 0.000 0.779 32 A CB 0.165 19.386 19.000 0.367 0.000 1.022 32 A HN 0.549 nan 8.150 nan 0.000 0.492 33 F N 1.645 121.747 119.950 0.253 0.000 2.656 33 F HA 0.415 5.044 4.527 0.170 0.000 0.326 33 F C -2.136 173.767 175.800 0.172 0.000 1.109 33 F CA -1.311 56.764 58.000 0.125 0.000 1.086 33 F CB 0.618 39.540 39.000 -0.130 0.000 1.324 33 F HN 0.533 nan 8.300 nan 0.000 0.511 34 F N 8.870 128.432 119.950 -0.646 0.000 2.361 34 F HA 0.438 5.060 4.527 0.157 0.000 0.364 34 F C -1.403 173.739 175.800 -1.097 0.000 1.117 34 F CA -2.168 55.426 58.000 -0.677 0.000 1.071 34 F CB 1.694 40.503 39.000 -0.319 0.000 1.188 34 F HN 0.334 nan 8.300 nan 0.000 0.464 35 P HA -0.124 nan 4.420 nan 0.000 0.261 35 P C -0.332 176.550 177.300 -0.696 0.000 1.277 35 P CA 0.938 63.345 63.100 -1.154 0.000 0.748 35 P CB 0.212 31.232 31.700 -1.134 0.000 1.062 36 V N -0.500 119.060 119.914 -0.590 0.000 3.098 36 V HA 0.259 4.479 4.120 0.166 0.000 0.294 36 V C -1.124 174.934 176.094 -0.060 0.000 1.351 36 V CA -1.358 60.767 62.300 -0.291 0.000 0.999 36 V CB 2.546 34.180 31.823 -0.316 0.000 1.104 36 V HN 0.045 nan 8.190 nan 0.000 0.438 37 K N 5.525 125.921 120.400 -0.007 0.000 2.378 37 K HA 0.490 4.909 4.320 0.166 0.000 0.288 37 K C -2.615 174.025 176.600 0.067 0.000 1.057 37 K CA -1.052 55.265 56.287 0.049 0.000 0.971 37 K CB 0.359 32.873 32.500 0.024 0.000 0.975 37 K HN 0.426 nan 8.250 nan 0.000 0.475 38 P HA -0.057 nan 4.420 nan 0.000 0.266 38 P C -0.060 177.210 177.300 -0.051 0.000 1.193 38 P CA -0.289 62.836 63.100 0.040 0.000 0.770 38 P CB 0.556 32.242 31.700 -0.025 0.000 0.836 39 K N 1.030 121.361 120.400 -0.115 0.000 2.334 39 K HA 0.111 4.530 4.320 0.166 0.000 0.195 39 K C -0.052 176.084 176.600 -0.774 0.000 1.045 39 K CA 0.824 56.852 56.287 -0.432 0.000 1.004 39 K CB 0.253 32.461 32.500 -0.487 0.000 0.837 39 K HN 0.511 nan 8.250 nan 0.000 0.510 40 Y N 0.348 120.605 120.300 -0.072 0.000 2.492 40 Y HA 0.204 4.851 4.550 0.162 0.000 0.346 40 Y C -1.863 173.973 175.900 -0.107 0.000 0.997 40 Y CA -2.218 55.819 58.100 -0.106 0.000 1.025 40 Y CB 1.893 40.273 38.460 -0.133 0.000 1.263 40 Y HN -0.203 nan 8.280 nan 0.000 0.454 41 P HA -0.168 nan 4.420 nan 0.000 0.223 41 P C 0.640 178.011 177.300 0.118 0.000 1.151 41 P CA 1.456 64.611 63.100 0.091 0.000 0.787 41 P CB 0.432 32.236 31.700 0.174 0.000 0.788 42 Q N -0.332 119.515 119.800 0.079 0.000 2.224 42 Q HA -0.026 4.414 4.340 0.166 0.000 0.203 42 Q C 0.905 176.838 176.000 -0.112 0.000 0.970 42 Q CA 0.871 56.737 55.803 0.106 0.000 0.865 42 Q CB -1.968 26.788 28.738 0.030 0.000 0.922 42 Q HN 0.140 nan 8.270 nan 0.000 0.445 46 D N 1.954 122.126 120.400 -0.380 0.000 2.117 46 D HA -0.099 4.640 4.640 0.166 0.000 0.197 46 D C 2.123 178.322 176.300 -0.167 0.000 0.987 46 D CA 1.429 55.297 54.000 -0.219 0.000 0.829 46 D CB 0.056 40.740 40.800 -0.194 0.000 0.961 46 D HN 0.151 nan 8.370 nan 0.000 0.460 47 V N 0.297 120.026 119.914 -0.309 0.000 2.568 47 V HA -0.223 3.997 4.120 0.166 0.000 0.253 47 V C 1.955 178.102 176.094 0.088 0.000 1.072 47 V CA 1.282 63.488 62.300 -0.157 0.000 1.084 47 V CB -0.657 30.978 31.823 -0.313 0.000 0.676 47 V HN 0.258 nan 8.190 nan 0.000 0.469 48 F N -0.557 119.368 119.950 -0.040 0.000 2.149 48 F HA -0.052 4.570 4.527 0.158 0.000 0.294 48 F C 2.807 178.663 175.800 0.093 0.000 1.095 48 F CA 0.560 58.563 58.000 0.004 0.000 1.276 48 F CB -0.283 38.706 39.000 -0.017 0.000 1.023 48 F HN -0.048 nan 8.300 nan 0.000 0.480 49 R N 1.017 121.677 120.500 0.267 0.000 2.096 49 R HA -0.218 4.222 4.340 0.166 0.000 0.240 49 R C 2.125 178.550 176.300 0.208 0.000 1.139 49 R CA 1.495 57.728 56.100 0.221 0.000 0.952 49 R CB -0.717 29.648 30.300 0.108 0.000 0.854 49 R HN 0.294 nan 8.270 nan 0.000 0.436 50 K N 0.772 121.276 120.400 0.174 0.000 2.057 50 K HA -0.145 4.274 4.320 0.166 0.000 0.207 50 K C 2.064 178.836 176.600 0.288 0.000 1.049 50 K CA 1.010 57.428 56.287 0.218 0.000 0.931 50 K CB -0.130 32.471 32.500 0.167 0.000 0.714 50 K HN 0.023 nan 8.250 nan 0.000 0.440 51 L N 0.709 122.086 121.223 0.256 0.000 2.291 51 L HA -0.048 4.391 4.340 0.166 0.000 0.214 51 L C 1.891 178.876 176.870 0.191 0.000 1.120 51 L CA 1.649 56.624 54.840 0.225 0.000 0.799 51 L CB -0.154 42.048 42.059 0.237 0.000 0.925 51 L HN 0.170 nan 8.230 nan 0.000 0.446 52 T N -2.467 112.222 114.554 0.226 0.000 3.040 52 T HA 0.157 4.607 4.350 0.166 0.000 0.266 52 T C 1.151 175.967 174.700 0.194 0.000 1.005 52 T CA 0.271 62.501 62.100 0.217 0.000 0.906 52 T CB 0.164 69.221 68.868 0.314 0.000 1.082 52 T HN 0.427 nan 8.240 nan 0.000 0.531 53 E N -1.132 119.194 120.200 0.209 0.000 2.541 53 E HA 0.252 4.701 4.350 0.166 0.000 0.219 53 E C 0.568 177.312 176.600 0.240 0.000 0.922 53 E CA -0.084 56.431 56.400 0.193 0.000 1.095 53 E CB 0.619 30.431 29.700 0.187 0.000 1.112 53 E HN 0.434 nan 8.360 nan 0.000 0.516 54 F N 0.836 120.827 119.950 0.070 0.000 2.531 54 F HA 0.270 4.866 4.527 0.115 0.000 0.273 54 F C 1.873 177.694 175.800 0.036 0.000 0.960 54 F CA 0.421 58.452 58.000 0.052 0.000 1.207 54 F CB 0.470 39.504 39.000 0.056 0.000 1.012 54 F HN -0.237 nan 8.300 nan 0.000 0.738 55 E N 2.089 122.215 120.200 -0.123 0.000 2.058 55 E HA -0.112 4.338 4.350 0.166 0.000 0.194 55 E C -0.725 175.724 176.600 -0.252 0.000 0.997 55 E CA 2.115 58.353 56.400 -0.270 0.000 0.801 55 E CB -1.543 28.133 29.700 -0.041 0.000 0.746 55 E HN 0.301 nan 8.360 nan 0.000 0.450 56 P HA -0.180 nan 4.420 nan 0.000 0.216 56 P C 1.403 178.607 177.300 -0.160 0.000 1.150 56 P CA 1.304 64.330 63.100 -0.123 0.000 0.843 56 P CB -0.027 31.644 31.700 -0.048 0.000 0.787 57 L N -0.842 120.283 121.223 -0.165 0.000 2.005 57 L HA -0.057 4.383 4.340 0.166 0.000 0.207 57 L C 3.100 179.834 176.870 -0.226 0.000 1.072 57 L CA 1.225 55.978 54.840 -0.144 0.000 0.744 57 L CB -0.910 41.100 42.059 -0.082 0.000 0.895 57 L HN -0.160 nan 8.230 nan 0.000 0.433 58 R N -0.314 119.941 120.500 -0.408 0.000 2.139 58 R HA -0.200 4.239 4.340 0.166 0.000 0.243 58 R C 2.241 178.252 176.300 -0.481 0.000 1.145 58 R CA 1.827 57.642 56.100 -0.476 0.000 0.976 58 R CB -0.593 29.252 30.300 -0.758 0.000 0.866 58 R HN 0.467 nan 8.270 nan 0.000 0.449 59 C N 0.112 119.182 119.300 -0.382 0.000 2.544 59 C HA -0.031 4.528 4.460 0.166 0.000 0.280 59 C C 2.469 177.291 174.990 -0.279 0.000 1.295 59 C CA 0.687 59.495 59.018 -0.351 0.000 1.702 59 C CB -0.654 26.927 27.740 -0.266 0.000 2.090 59 C HN 0.597 nan 8.230 nan 0.000 0.493 60 E N 1.850 121.930 120.200 -0.200 0.000 2.265 60 E HA -0.132 4.317 4.350 0.166 0.000 0.196 60 E C 1.868 178.413 176.600 -0.092 0.000 0.996 60 E CA 1.442 57.763 56.400 -0.132 0.000 0.832 60 E CB -0.266 29.375 29.700 -0.097 0.000 0.756 60 E HN 0.571 nan 8.360 nan 0.000 0.491 61 A N 1.188 123.948 122.820 -0.099 0.000 2.119 61 A HA 0.204 4.623 4.320 0.166 0.000 0.217 61 A C 2.270 179.912 177.584 0.097 0.000 1.153 61 A CA 1.133 53.185 52.037 0.025 0.000 0.692 61 A CB -0.258 18.802 19.000 0.100 0.000 0.799 61 A HN 0.405 nan 8.150 nan 0.000 0.458 62 A N -2.126 120.619 122.820 -0.126 0.000 2.267 62 A HA 0.463 4.883 4.320 0.166 0.000 0.213 62 A C 1.504 179.069 177.584 -0.031 0.000 1.192 62 A CA 1.035 53.031 52.037 -0.068 0.000 0.851 62 A CB -0.312 18.407 19.000 -0.468 0.000 0.881 62 A HN 1.751 nan 8.150 nan 0.000 0.494 63 G N -1.343 107.420 108.800 -0.061 0.000 2.145 63 G HA2 -0.049 4.011 3.960 0.166 0.000 0.176 63 G HA3 -0.049 4.011 3.960 0.166 0.000 0.176 63 G C -0.272 174.579 174.900 -0.082 0.000 1.013 63 G CA -0.046 45.025 45.100 -0.049 0.000 0.689 63 G HN 0.929 nan 8.290 nan 0.000 0.506 64 V N 0.530 120.369 119.914 -0.125 0.000 2.577 64 V HA 0.584 4.803 4.120 0.166 0.000 0.303 64 V C 0.512 176.502 176.094 -0.173 0.000 1.042 64 V CA -0.882 61.331 62.300 -0.146 0.000 0.872 64 V CB 1.873 33.593 31.823 -0.172 0.000 0.998 64 V HN 0.441 nan 8.190 nan 0.000 0.423 68 P HA 0.385 nan 4.420 nan 0.000 0.272 68 P C -0.590 176.772 177.300 0.104 0.000 1.223 68 P CA -0.286 62.880 63.100 0.109 0.000 0.784 68 P CB 1.424 33.194 31.700 0.117 0.000 0.923 69 A N 1.974 124.825 122.820 0.051 0.000 2.486 69 A HA 0.611 5.031 4.320 0.166 0.000 0.300 69 A C -1.174 176.325 177.584 -0.141 0.000 1.048 69 A CA -0.721 51.316 52.037 0.001 0.000 0.696 69 A CB 1.875 20.898 19.000 0.039 0.000 1.278 69 A HN 0.430 nan 8.150 nan 0.000 0.405 70 V N 1.207 120.895 119.914 -0.378 0.000 2.960 70 V HA 1.004 5.223 4.120 0.166 0.000 0.315 70 V C 0.294 175.927 176.094 -0.768 0.000 1.087 70 V CA 0.774 62.590 62.300 -0.807 0.000 0.982 70 V CB 2.008 32.862 31.823 -1.615 0.000 1.039 70 V HN 2.315 nan 8.190 nan 0.000 0.437 71 G N 3.637 112.057 108.800 -0.633 0.000 2.344 71 G HA2 0.297 4.357 3.960 0.166 0.000 0.282 71 G HA3 0.297 4.357 3.960 0.166 0.000 0.282 71 G C -1.797 173.163 174.900 0.099 0.000 1.281 71 G CA -0.049 44.851 45.100 -0.334 0.000 0.877 71 G HN 1.383 nan 8.290 nan 0.000 0.494 72 I N 0.739 121.386 120.570 0.129 0.000 2.476 72 I HA 0.515 4.785 4.170 0.166 0.000 0.281 72 I C -0.192 176.071 176.117 0.243 0.000 1.040 72 I CA -0.761 60.678 61.300 0.231 0.000 1.094 72 I CB 1.169 39.294 38.000 0.209 0.000 1.219 72 I HN 0.770 nan 8.210 nan 0.000 0.450 73 H N 9.308 128.518 119.070 0.234 0.000 2.871 73 H HA 0.212 4.875 4.556 0.177 0.000 0.355 73 H C -1.649 173.800 175.328 0.202 0.000 1.092 73 H CA -0.249 55.945 56.048 0.244 0.000 1.420 73 H CB 1.152 31.148 29.762 0.390 0.000 1.400 73 H HN 0.388 nan 8.280 nan 0.000 0.604 74 P HA -0.151 nan 4.420 nan 0.000 0.218 74 P C 0.473 177.880 177.300 0.178 0.000 1.149 74 P CA 1.357 64.475 63.100 0.029 0.000 0.817 74 P CB 0.288 31.945 31.700 -0.072 0.000 0.785 75 R N -0.118 120.647 120.500 0.441 0.000 2.319 75 R HA 0.090 4.530 4.340 0.166 0.000 0.204 75 R C 0.772 177.245 176.300 0.287 0.000 0.954 75 R CA 0.519 56.849 56.100 0.383 0.000 1.066 75 R CB -0.623 29.962 30.300 0.475 0.000 0.991 75 R HN 0.324 nan 8.270 nan 0.000 0.486 76 C N -1.651 117.822 119.300 0.288 0.000 3.236 76 C HA 0.475 5.034 4.460 0.166 0.000 0.208 76 C C -0.102 174.981 174.990 0.154 0.000 1.879 76 C CA -1.340 57.791 59.018 0.188 0.000 1.262 76 C CB -1.070 26.782 27.740 0.187 0.000 2.186 76 C HN 0.124 nan 8.230 nan 0.000 0.552 77 I N 4.176 124.814 120.570 0.113 0.000 2.308 77 I HA 0.307 4.576 4.170 0.166 0.000 0.293 77 I C -1.562 174.591 176.117 0.060 0.000 1.078 77 I CA -1.289 60.059 61.300 0.081 0.000 1.292 77 I CB 0.915 38.925 38.000 0.016 0.000 1.423 77 I HN 0.334 nan 8.210 nan 0.000 0.493 78 P HA 0.139 nan 4.420 nan 0.000 0.272 78 P C -2.134 175.209 177.300 0.072 0.000 1.240 78 P CA -1.147 61.982 63.100 0.048 0.000 0.791 78 P CB 0.234 31.963 31.700 0.049 0.000 0.978 79 P HA -0.208 nan 4.420 nan 0.000 0.205 79 P C 0.598 177.983 177.300 0.142 0.000 1.181 79 P CA 1.511 64.637 63.100 0.044 0.000 0.933 79 P CB -0.336 31.351 31.700 -0.022 0.000 0.775 80 D N -0.135 120.334 120.400 0.114 0.000 2.767 80 D HA -0.029 4.710 4.640 0.166 0.000 0.231 80 D C 1.187 177.614 176.300 0.211 0.000 1.105 80 D CA -0.418 53.675 54.000 0.154 0.000 1.024 80 D CB -1.085 39.756 40.800 0.069 0.000 1.123 80 D HN 0.210 nan 8.370 nan 0.000 0.470 81 Y N 0.205 120.558 120.300 0.089 0.000 2.446 81 Y HA -0.146 4.502 4.550 0.164 0.000 0.287 81 Y C 1.498 177.476 175.900 0.131 0.000 1.159 81 Y CA 0.894 59.057 58.100 0.105 0.000 1.297 81 Y CB -0.354 38.153 38.460 0.077 0.000 0.974 81 Y HN 0.108 nan 8.280 nan 0.000 0.557 82 E N 0.137 120.010 120.200 -0.546 0.000 2.077 82 E HA -0.234 4.216 4.350 0.166 0.000 0.193 82 E C 1.915 178.457 176.600 -0.096 0.000 0.989 82 E CA 1.451 57.564 56.400 -0.480 0.000 0.800 82 E CB -0.788 28.758 29.700 -0.257 0.000 0.746 82 E HN 0.631 nan 8.360 nan 0.000 0.452 83 F N 1.698 121.589 119.950 -0.098 0.000 2.250 83 F HA -0.172 4.453 4.527 0.162 0.000 0.301 83 F C 2.080 177.896 175.800 0.028 0.000 1.077 83 F CA 0.863 58.853 58.000 -0.017 0.000 1.348 83 F CB 0.159 39.160 39.000 0.002 0.000 1.040 83 F HN -0.220 nan 8.300 nan 0.000 0.509 84 V N -0.059 119.919 119.914 0.107 0.000 2.951 84 V HA -0.183 4.036 4.120 0.166 0.000 0.255 84 V C 2.176 178.328 176.094 0.097 0.000 1.088 84 V CA 1.079 63.441 62.300 0.104 0.000 1.109 84 V CB -0.385 31.537 31.823 0.164 0.000 0.724 84 V HN 0.318 nan 8.190 nan 0.000 0.471 85 L N 0.367 121.600 121.223 0.017 0.000 2.341 85 L HA 0.095 4.534 4.340 0.166 0.000 0.214 85 L C 2.521 179.408 176.870 0.029 0.000 1.115 85 L CA 1.178 56.032 54.840 0.023 0.000 0.820 85 L CB -0.774 41.272 42.059 -0.022 0.000 0.944 85 L HN 0.448 nan 8.230 nan 0.000 0.452 86 G N -0.489 108.295 108.800 -0.026 0.000 2.414 86 G HA2 -0.352 3.707 3.960 0.166 0.000 0.215 86 G HA3 -0.352 3.707 3.960 0.166 0.000 0.215 86 G C 1.469 176.374 174.900 0.008 0.000 1.188 86 G CA 0.602 45.679 45.100 -0.038 0.000 0.783 86 G HN 0.320 nan 8.290 nan 0.000 0.537 87 Y N 1.100 121.334 120.300 -0.110 0.000 2.207 87 Y HA -0.053 4.597 4.550 0.167 0.000 0.287 87 Y C 2.488 178.503 175.900 0.191 0.000 1.156 87 Y CA 1.327 59.429 58.100 0.003 0.000 1.182 87 Y CB -0.226 38.230 38.460 -0.005 0.000 0.979 87 Y HN 0.123 nan 8.280 nan 0.000 0.521 88 L N 0.035 121.364 121.223 0.178 0.000 2.027 88 L HA -0.205 4.234 4.340 0.166 0.000 0.206 88 L C 2.325 179.374 176.870 0.298 0.000 1.074 88 L CA 1.797 56.796 54.840 0.265 0.000 0.745 88 L CB -0.497 41.612 42.059 0.083 0.000 0.898 88 L HN 0.185 nan 8.230 nan 0.000 0.433 89 E N -0.575 119.717 120.200 0.154 0.000 2.533 89 E HA -0.168 4.282 4.350 0.166 0.000 0.203 89 E C 1.237 177.849 176.600 0.019 0.000 1.101 89 E CA 0.278 56.744 56.400 0.111 0.000 0.894 89 E CB 0.337 30.081 29.700 0.073 0.000 0.843 89 E HN 0.420 nan 8.360 nan 0.000 0.552 90 E N -0.599 119.573 120.200 -0.047 0.000 2.343 90 E HA 0.110 4.559 4.350 0.166 0.000 0.223 90 E C 0.837 177.260 176.600 -0.296 0.000 0.977 90 E CA 0.376 56.684 56.400 -0.154 0.000 1.027 90 E CB -1.025 28.568 29.700 -0.179 0.000 1.769 90 E HN 0.176 nan 8.360 nan 0.000 0.531 91 G N 1.689 110.195 108.800 -0.491 0.000 2.583 91 G HA2 -0.098 3.962 3.960 0.166 0.000 0.230 91 G HA3 -0.098 3.962 3.960 0.166 0.000 0.230 91 G C -0.067 174.103 174.900 -1.217 0.000 1.249 91 G CA 0.093 44.682 45.100 -0.851 0.000 0.857 91 G HN 0.107 nan 8.290 nan 0.000 0.569 92 E N 0.099 119.682 120.200 -1.028 0.000 2.331 92 E HA 0.390 4.839 4.350 0.166 0.000 0.272 92 E C -0.671 175.384 176.600 -0.909 0.000 1.036 92 E CA -0.521 55.432 56.400 -0.744 0.000 0.864 92 E CB 0.698 30.171 29.700 -0.379 0.000 1.035 92 E HN 0.497 nan 8.360 nan 0.000 0.408 93 W N 2.090 123.398 121.300 0.013 0.000 2.975 93 W HA 0.322 5.084 4.660 0.170 0.000 0.342 93 W C 0.421 176.949 176.519 0.014 0.000 1.168 93 W CA -0.950 56.421 57.345 0.044 0.000 1.141 93 W CB 1.130 30.689 29.460 0.164 0.000 1.445 93 W HN 0.226 nan 8.180 nan 0.000 0.560 94 V N 1.388 121.494 119.914 0.320 0.000 2.725 94 V HA 0.376 4.596 4.120 0.166 0.000 0.247 94 V C 0.586 176.716 176.094 0.060 0.000 1.058 94 V CA 1.196 63.573 62.300 0.129 0.000 1.080 94 V CB -0.413 31.486 31.823 0.127 0.000 0.713 94 V HN 0.615 nan 8.190 nan 0.000 0.465 95 A N -1.242 121.675 122.820 0.160 0.000 2.571 95 A HA 0.556 4.976 4.320 0.166 0.000 0.296 95 A C -1.265 176.513 177.584 0.323 0.000 1.005 95 A CA -0.618 51.489 52.037 0.117 0.000 0.682 95 A CB 0.173 19.158 19.000 -0.026 0.000 1.292 95 A HN 0.091 nan 8.150 nan 0.000 0.420 96 F N 1.817 121.735 119.950 -0.053 0.000 2.368 96 F HA 0.468 5.096 4.527 0.169 0.000 0.362 96 F C 1.330 177.097 175.800 -0.055 0.000 1.137 96 F CA -0.217 57.732 58.000 -0.085 0.000 1.161 96 F CB 1.411 40.386 39.000 -0.041 0.000 1.265 96 F HN 0.780 nan 8.300 nan 0.000 0.530 97 G N 2.148 110.978 108.800 0.050 0.000 2.367 97 G HA2 0.318 4.377 3.960 0.166 0.000 0.314 97 G HA3 0.318 4.377 3.960 0.166 0.000 0.314 97 G C -0.496 174.442 174.900 0.063 0.000 1.130 97 G CA -0.350 44.766 45.100 0.026 0.000 0.864 97 G HN 0.564 nan 8.290 nan 0.000 0.486 98 E N -0.651 119.578 120.200 0.048 0.000 2.560 98 E HA -0.219 4.231 4.350 0.166 0.000 0.158 98 E C -0.032 176.677 176.600 0.180 0.000 1.709 98 E CA 1.135 57.644 56.400 0.180 0.000 0.653 98 E CB -1.316 28.617 29.700 0.387 0.000 1.090 98 E HN 0.796 nan 8.360 nan 0.000 0.355 99 I N -2.266 118.364 120.570 0.100 0.000 2.865 99 I HA 0.934 5.204 4.170 0.166 0.000 0.302 99 I C 0.531 176.653 176.117 0.008 0.000 1.140 99 I CA -0.288 61.043 61.300 0.052 0.000 1.021 99 I CB 2.841 40.873 38.000 0.054 0.000 1.233 99 I HN 0.322 nan 8.210 nan 0.000 0.427 100 G N 3.618 112.394 108.800 -0.040 0.000 2.345 100 G HA2 0.319 4.378 3.960 0.166 0.000 0.285 100 G HA3 0.319 4.378 3.960 0.166 0.000 0.285 100 G C -1.889 172.945 174.900 -0.109 0.000 1.297 100 G CA -1.038 44.007 45.100 -0.091 0.000 0.875 100 G HN 0.699 nan 8.290 nan 0.000 0.506 101 L N -0.512 120.623 121.223 -0.146 0.000 2.332 101 L HA 0.863 5.302 4.340 0.166 0.000 0.269 101 L C 0.877 177.666 176.870 -0.136 0.000 1.016 101 L CA -0.589 54.182 54.840 -0.115 0.000 0.809 101 L CB 1.972 43.974 42.059 -0.096 0.000 1.280 101 L HN 0.861 nan 8.230 nan 0.000 0.447 102 E N 0.350 120.510 120.200 -0.068 0.000 3.701 102 E HA 0.232 4.681 4.350 0.166 0.000 0.206 102 E C 0.551 177.144 176.600 -0.012 0.000 1.229 102 E CA 0.129 56.514 56.400 -0.024 0.000 1.573 102 E CB 0.235 29.961 29.700 0.043 0.000 1.449 102 E HN 0.520 nan 8.360 nan 0.000 0.618 103 L N 1.281 122.501 121.223 -0.006 0.000 2.928 103 L HA 0.382 4.822 4.340 0.166 0.000 0.246 103 L C 0.795 177.656 176.870 -0.015 0.000 1.239 103 L CA -0.063 54.774 54.840 -0.004 0.000 1.035 103 L CB 1.131 43.193 42.059 0.005 0.000 1.360 103 L HN 0.121 nan 8.230 nan 0.000 0.529 104 V N 0.427 120.325 119.914 -0.026 0.000 2.167 104 V HA -0.336 3.884 4.120 0.166 0.000 0.105 104 V C 1.016 177.094 176.094 -0.026 0.000 0.454 104 V CA 1.583 63.866 62.300 -0.029 0.000 1.344 104 V CB -1.552 30.257 31.823 -0.023 0.000 1.586 104 V HN 0.755 nan 8.190 nan 0.000 0.935 105 T N 1.748 116.287 114.554 -0.025 0.000 2.908 105 T HA 0.066 4.516 4.350 0.166 0.000 0.325 105 T C 1.177 175.857 174.700 -0.034 0.000 1.092 105 T CA 0.492 62.576 62.100 -0.026 0.000 1.125 105 T CB 0.583 69.435 68.868 -0.027 0.000 1.016 105 T HN 0.824 nan 8.240 nan 0.000 0.550 106 D N 1.547 121.928 120.400 -0.031 0.000 2.219 106 D HA -0.165 4.575 4.640 0.166 0.000 0.205 106 D C 1.675 177.942 176.300 -0.055 0.000 0.970 106 D CA 0.996 54.976 54.000 -0.033 0.000 0.851 106 D CB -0.332 40.454 40.800 -0.022 0.000 0.943 106 D HN 0.833 nan 8.370 nan 0.000 0.488 107 E N 1.050 121.208 120.200 -0.070 0.000 2.110 107 E HA -0.228 4.222 4.350 0.166 0.000 0.193 107 E C 1.764 178.274 176.600 -0.150 0.000 0.988 107 E CA 1.248 57.575 56.400 -0.121 0.000 0.804 107 E CB 0.046 29.683 29.700 -0.105 0.000 0.745 107 E HN 0.450 nan 8.360 nan 0.000 0.458 108 E N 0.647 120.790 120.200 -0.095 0.000 2.028 108 E HA -0.175 4.275 4.350 0.166 0.000 0.191 108 E C 2.256 178.811 176.600 -0.075 0.000 0.988 108 E CA 1.124 57.475 56.400 -0.083 0.000 0.799 108 E CB -0.172 29.493 29.700 -0.057 0.000 0.755 108 E HN 0.330 nan 8.360 nan 0.000 0.447 109 I N 1.760 122.295 120.570 -0.058 0.000 2.143 109 I HA -0.331 3.939 4.170 0.166 0.000 0.245 109 I C 2.466 178.567 176.117 -0.027 0.000 1.068 109 I CA 1.722 62.998 61.300 -0.039 0.000 1.326 109 I CB -1.262 36.721 38.000 -0.028 0.000 1.028 109 I HN 0.238 nan 8.210 nan 0.000 0.412 110 E N 0.657 120.829 120.200 -0.047 0.000 2.047 110 E HA -0.169 4.281 4.350 0.166 0.000 0.191 110 E C 2.404 179.011 176.600 0.013 0.000 0.987 110 E CA 1.129 57.520 56.400 -0.014 0.000 0.799 110 E CB 0.096 29.764 29.700 -0.053 0.000 0.752 110 E HN 0.241 nan 8.360 nan 0.000 0.449 111 V N 1.641 121.470 119.914 -0.142 0.000 2.626 111 V HA -0.160 4.060 4.120 0.166 0.000 0.252 111 V C 2.093 178.233 176.094 0.077 0.000 1.067 111 V CA 1.123 63.399 62.300 -0.039 0.000 1.081 111 V CB -0.140 31.580 31.823 -0.173 0.000 0.686 111 V HN 0.388 nan 8.190 nan 0.000 0.468 112 L N 0.163 121.395 121.223 0.015 0.000 2.068 112 L HA -0.090 4.349 4.340 0.166 0.000 0.204 112 L C 2.357 179.240 176.870 0.021 0.000 1.076 112 L CA 2.601 57.445 54.840 0.008 0.000 0.753 112 L CB -1.004 41.032 42.059 -0.038 0.000 0.910 112 L HN 0.375 nan 8.230 nan 0.000 0.439 113 K N -0.075 120.342 120.400 0.027 0.000 1.985 113 K HA -0.151 4.269 4.320 0.166 0.000 0.210 113 K C 2.035 178.690 176.600 0.092 0.000 1.047 113 K CA 1.940 58.251 56.287 0.040 0.000 0.932 113 K CB -0.041 32.485 32.500 0.044 0.000 0.716 113 K HN 0.259 nan 8.250 nan 0.000 0.439 114 S N 1.011 116.795 115.700 0.141 0.000 2.392 114 S HA -0.252 4.318 4.470 0.166 0.000 0.232 114 S C 1.894 176.599 174.600 0.176 0.000 1.041 114 S CA 1.730 60.035 58.200 0.176 0.000 1.026 114 S CB -0.307 63.058 63.200 0.276 0.000 0.845 114 S HN 0.421 nan 8.310 nan 0.000 0.465 115 Q N 0.416 120.322 119.800 0.178 0.000 1.984 115 Q HA 0.117 4.557 4.340 0.166 0.000 0.196 115 Q C 2.315 178.461 176.000 0.242 0.000 0.975 115 Q CA 0.895 56.836 55.803 0.229 0.000 0.827 115 Q CB -0.390 28.463 28.738 0.192 0.000 0.894 115 Q HN 0.417 nan 8.270 nan 0.000 0.438 116 L N 1.202 122.490 121.223 0.107 0.000 2.189 116 L HA -0.251 4.188 4.340 0.166 0.000 0.214 116 L C 2.568 179.544 176.870 0.176 0.000 1.097 116 L CA 1.176 56.004 54.840 -0.020 0.000 0.764 116 L CB -0.503 41.361 42.059 -0.325 0.000 0.900 116 L HN 0.404 nan 8.230 nan 0.000 0.436 117 E N 0.759 121.054 120.200 0.159 0.000 2.006 117 E HA -0.272 4.177 4.350 0.166 0.000 0.192 117 E C 2.248 178.959 176.600 0.185 0.000 0.993 117 E CA 1.431 57.938 56.400 0.179 0.000 0.808 117 E CB -0.152 29.628 29.700 0.133 0.000 0.764 117 E HN 0.302 nan 8.360 nan 0.000 0.449 118 L N 1.475 122.808 121.223 0.184 0.000 2.043 118 L HA -0.178 4.261 4.340 0.166 0.000 0.212 118 L C 2.356 179.311 176.870 0.142 0.000 1.075 118 L CA 2.508 57.455 54.840 0.179 0.000 0.752 118 L CB -0.980 41.226 42.059 0.245 0.000 0.891 118 L HN 0.226 nan 8.230 nan 0.000 0.432 119 A N -0.582 122.323 122.820 0.142 0.000 1.948 119 A HA -0.309 4.110 4.320 0.166 0.000 0.220 119 A C 2.489 180.074 177.584 0.001 0.000 1.177 119 A CA 2.145 54.142 52.037 -0.067 0.000 0.636 119 A CB -0.727 18.285 19.000 0.020 0.000 0.815 119 A HN 0.590 nan 8.150 nan 0.000 0.449 120 K N -0.588 119.888 120.400 0.126 0.000 2.211 120 K HA -0.075 4.344 4.320 0.166 0.000 0.203 120 K C 0.990 177.569 176.600 -0.036 0.000 1.050 120 K CA 0.318 56.593 56.287 -0.019 0.000 0.945 120 K CB -0.025 32.509 32.500 0.058 0.000 0.732 120 K HN 0.481 nan 8.250 nan 0.000 0.451 124 V N -0.456 119.319 119.914 -0.232 0.000 2.604 124 V HA 0.848 5.067 4.120 0.166 0.000 0.305 124 V C -2.423 173.515 176.094 -0.261 0.000 1.043 124 V CA -2.006 60.126 62.300 -0.281 0.000 0.888 124 V CB 1.699 33.275 31.823 -0.412 0.000 0.995 124 V HN 0.011 nan 8.190 nan 0.000 0.429 125 P HA 0.247 nan 4.420 nan 0.000 0.270 125 P C -0.670 176.649 177.300 0.032 0.000 1.223 125 P CA -0.057 62.965 63.100 -0.130 0.000 0.785 125 P CB 0.877 32.188 31.700 -0.648 0.000 0.923 126 C N 1.902 121.357 119.300 0.259 0.000 2.547 126 C HA 0.477 5.037 4.460 0.166 0.000 0.313 126 C C 0.163 175.279 174.990 0.209 0.000 1.191 126 C CA -0.341 58.804 59.018 0.211 0.000 1.474 126 C CB 0.619 28.418 27.740 0.098 0.000 2.081 126 C HN 0.393 nan 8.230 nan 0.000 0.476 127 I N 3.870 124.509 120.570 0.115 0.000 2.479 127 I HA 0.281 4.550 4.170 0.166 0.000 0.279 127 I C -0.020 176.072 176.117 -0.043 0.000 1.102 127 I CA 0.080 61.383 61.300 0.006 0.000 1.196 127 I CB -0.307 37.644 38.000 -0.082 0.000 1.427 127 I HN 0.427 nan 8.210 nan 0.000 0.503 128 I N 4.556 125.088 120.570 -0.062 0.000 2.692 128 I HA 0.073 4.342 4.170 0.166 0.000 0.284 128 I C 0.525 176.634 176.117 -0.013 0.000 1.159 128 I CA 0.077 61.339 61.300 -0.064 0.000 1.423 128 I CB 0.071 37.987 38.000 -0.141 0.000 1.380 128 I HN 0.501 nan 8.210 nan 0.000 0.580 129 H N 3.455 122.492 119.070 -0.055 0.000 2.469 129 H HA 0.554 5.213 4.556 0.172 0.000 0.342 129 H C -0.965 174.393 175.328 0.049 0.000 1.115 129 H CA -0.635 55.423 56.048 0.016 0.000 1.204 129 H CB 1.155 31.007 29.762 0.150 0.000 1.492 129 H HN 0.560 nan 8.280 nan 0.000 0.499 130 T N 8.015 122.511 114.554 -0.096 0.000 2.744 130 T HA 0.255 4.705 4.350 0.166 0.000 0.291 130 T C -2.446 172.173 174.700 -0.134 0.000 0.957 130 T CA -1.212 60.794 62.100 -0.156 0.000 1.002 130 T CB 0.923 69.807 68.868 0.026 0.000 0.919 130 T HN 0.599 nan 8.240 nan 0.000 0.468 131 P HA 0.084 nan 4.420 nan 0.000 0.267 131 P C 0.863 178.204 177.300 0.067 0.000 1.201 131 P CA -0.307 62.770 63.100 -0.039 0.000 0.775 131 P CB 0.655 32.316 31.700 -0.066 0.000 0.854 132 R N 1.833 122.392 120.500 0.098 0.000 2.210 132 R HA 0.020 4.460 4.340 0.166 0.000 0.203 132 R C 1.876 178.201 176.300 0.042 0.000 1.010 132 R CA 1.320 57.458 56.100 0.063 0.000 1.008 132 R CB -0.702 29.628 30.300 0.049 0.000 0.923 132 R HN 0.667 nan 8.270 nan 0.000 0.469 133 G N 0.843 109.666 108.800 0.038 0.000 2.654 133 G HA2 -0.185 3.875 3.960 0.166 0.000 0.215 133 G HA3 -0.185 3.875 3.960 0.166 0.000 0.215 133 G C 0.415 175.324 174.900 0.016 0.000 1.310 133 G CA 0.095 45.210 45.100 0.025 0.000 0.866 133 G HN 0.309 nan 8.290 nan 0.000 0.558 134 N N 0.679 119.383 118.700 0.008 0.000 2.802 134 N HA 0.193 5.032 4.740 0.166 0.000 0.288 134 N C 0.964 176.472 175.510 -0.004 0.000 1.268 134 N CA -0.103 52.947 53.050 -0.000 0.000 1.035 134 N CB 0.932 39.415 38.487 -0.006 0.000 1.353 134 N HN 0.364 nan 8.380 nan 0.000 0.522 135 K N 0.190 120.594 120.400 0.007 0.000 2.589 135 K HA -0.084 4.336 4.320 0.166 0.000 0.195 135 K C 0.868 177.472 176.600 0.006 0.000 1.042 135 K CA 0.899 57.193 56.287 0.012 0.000 0.940 135 K CB 0.097 32.620 32.500 0.038 0.000 0.776 135 K HN 0.268 nan 8.250 nan 0.000 0.487 136 L N -1.073 120.148 121.223 -0.002 0.000 2.730 136 L HA 0.254 4.694 4.340 0.166 0.000 0.236 136 L C 1.396 178.260 176.870 -0.010 0.000 1.061 136 L CA 0.614 55.450 54.840 -0.006 0.000 0.898 136 L CB 0.298 42.351 42.059 -0.010 0.000 1.270 136 L HN -0.181 nan 8.230 nan 0.000 0.500 137 K N -0.202 120.191 120.400 -0.011 0.000 2.305 137 K HA 0.276 4.695 4.320 0.166 0.000 0.199 137 K C 1.810 178.399 176.600 -0.019 0.000 1.047 137 K CA 1.089 57.369 56.287 -0.013 0.000 0.976 137 K CB 0.092 32.586 32.500 -0.010 0.000 0.765 137 K HN 0.374 nan 8.250 nan 0.000 0.474 138 A N -0.418 122.386 122.820 -0.026 0.000 1.887 138 A HA -0.042 4.378 4.320 0.166 0.000 0.212 138 A C 1.984 179.538 177.584 -0.049 0.000 1.198 138 A CA 1.555 53.566 52.037 -0.042 0.000 0.628 138 A CB -0.894 18.072 19.000 -0.058 0.000 0.847 138 A HN 0.356 nan 8.150 nan 0.000 0.449 139 T N -0.730 113.800 114.554 -0.042 0.000 2.849 139 T HA -0.177 4.273 4.350 0.166 0.000 0.270 139 T C 1.936 176.621 174.700 -0.025 0.000 1.066 139 T CA 1.348 63.425 62.100 -0.038 0.000 1.130 139 T CB -0.284 68.575 68.868 -0.015 0.000 0.864 139 T HN 0.454 nan 8.240 nan 0.000 0.481 140 R N 1.059 121.548 120.500 -0.017 0.000 2.075 140 R HA -0.090 4.350 4.340 0.166 0.000 0.230 140 R C 2.602 178.895 176.300 -0.013 0.000 1.140 140 R CA 1.220 57.316 56.100 -0.008 0.000 0.928 140 R CB -0.172 30.124 30.300 -0.006 0.000 0.834 140 R HN 0.080 nan 8.270 nan 0.000 0.429 141 K N 0.007 120.394 120.400 -0.021 0.000 2.059 141 K HA -0.148 4.272 4.320 0.166 0.000 0.212 141 K C 1.994 178.573 176.600 -0.036 0.000 1.050 141 K CA 2.145 58.417 56.287 -0.025 0.000 0.927 141 K CB -0.615 31.866 32.500 -0.030 0.000 0.714 141 K HN 0.263 nan 8.250 nan 0.000 0.447 142 T N 1.715 116.237 114.554 -0.055 0.000 2.652 142 T HA -0.167 4.283 4.350 0.166 0.000 0.267 142 T C 1.731 176.386 174.700 -0.075 0.000 1.039 142 T CA 1.202 63.253 62.100 -0.083 0.000 1.153 142 T CB -0.212 68.594 68.868 -0.105 0.000 0.863 142 T HN 0.040 nan 8.240 nan 0.000 0.428 143 L N 1.132 122.329 121.223 -0.042 0.000 2.353 143 L HA 0.038 4.477 4.340 0.166 0.000 0.220 143 L C 2.321 179.211 176.870 0.033 0.000 1.133 143 L CA 1.398 56.241 54.840 0.005 0.000 0.798 143 L CB -0.622 41.461 42.059 0.039 0.000 0.922 143 L HN 0.354 nan 8.230 nan 0.000 0.445 144 E N -0.580 119.626 120.200 0.010 0.000 2.060 144 E HA -0.142 4.308 4.350 0.166 0.000 0.189 144 E C 2.127 178.738 176.600 0.019 0.000 0.974 144 E CA 0.607 57.019 56.400 0.020 0.000 0.808 144 E CB 0.188 29.894 29.700 0.009 0.000 0.768 144 E HN 0.299 nan 8.360 nan 0.000 0.453 145 I N 1.469 122.034 120.570 -0.007 0.000 2.179 145 I HA -0.242 4.028 4.170 0.166 0.000 0.242 145 I C 2.636 178.748 176.117 -0.007 0.000 1.088 145 I CA 0.766 62.058 61.300 -0.013 0.000 1.357 145 I CB -1.192 36.782 38.000 -0.043 0.000 1.051 145 I HN 0.243 nan 8.210 nan 0.000 0.409 146 L N 1.149 122.346 121.223 -0.044 0.000 2.187 146 L HA -0.215 4.225 4.340 0.166 0.000 0.213 146 L C 2.474 179.435 176.870 0.151 0.000 1.100 146 L CA 1.744 56.556 54.840 -0.047 0.000 0.765 146 L CB -0.717 41.213 42.059 -0.216 0.000 0.904 146 L HN 0.300 nan 8.230 nan 0.000 0.437 147 E N -0.675 119.607 120.200 0.137 0.000 2.015 147 E HA -0.182 4.267 4.350 0.166 0.000 0.191 147 E C 2.264 178.939 176.600 0.125 0.000 0.991 147 E CA 1.878 58.370 56.400 0.154 0.000 0.802 147 E CB -0.533 29.228 29.700 0.102 0.000 0.759 147 E HN 0.542 nan 8.360 nan 0.000 0.447 148 S N 1.079 116.832 115.700 0.088 0.000 2.369 148 S HA -0.196 4.373 4.470 0.166 0.000 0.225 148 S C 1.970 176.627 174.600 0.097 0.000 1.043 148 S CA 1.518 59.763 58.200 0.075 0.000 1.074 148 S CB -0.852 62.381 63.200 0.055 0.000 0.962 148 S HN 0.324 nan 8.310 nan 0.000 0.433 149 L N 2.105 123.400 121.223 0.119 0.000 2.551 149 L HA -0.018 4.422 4.340 0.166 0.000 0.230 149 L C 0.929 177.912 176.870 0.188 0.000 1.163 149 L CA 1.591 56.526 54.840 0.158 0.000 0.826 149 L CB -2.322 39.857 42.059 0.200 0.000 0.943 149 L HN 0.502 nan 8.230 nan 0.000 0.452 150 D N -0.950 119.560 120.400 0.182 0.000 2.699 150 D HA -0.299 4.441 4.640 0.166 0.000 0.239 150 D C -0.018 176.413 176.300 0.217 0.000 1.136 150 D CA 0.213 54.310 54.000 0.161 0.000 0.668 150 D CB -1.317 39.535 40.800 0.087 0.000 1.060 150 D HN 0.087 nan 8.370 nan 0.000 0.429 151 F N 0.946 120.994 119.950 0.164 0.000 2.543 151 F HA 0.272 4.899 4.527 0.166 0.000 0.375 151 F C -1.323 174.633 175.800 0.260 0.000 1.075 151 F CA -1.615 56.505 58.000 0.202 0.000 1.225 151 F CB 0.490 39.614 39.000 0.206 0.000 1.099 151 F HN -0.002 nan 8.300 nan 0.000 0.561 152 P HA 0.016 nan 4.420 nan 0.000 0.267 152 P C -0.403 176.992 177.300 0.160 0.000 1.205 152 P CA -0.039 63.040 63.100 -0.034 0.000 0.765 152 P CB 0.910 32.519 31.700 -0.152 0.000 0.828 153 A N 2.921 125.758 122.820 0.027 0.000 2.253 153 A HA -0.076 4.343 4.320 0.166 0.000 0.203 153 A C 0.783 178.557 177.584 0.317 0.000 1.272 153 A CA 0.890 52.934 52.037 0.011 0.000 0.847 153 A CB -0.824 18.011 19.000 -0.274 0.000 0.772 153 A HN 0.487 nan 8.150 nan 0.000 0.494 154 D N -1.569 119.038 120.400 0.346 0.000 2.620 154 D HA 0.223 4.962 4.640 0.166 0.000 0.260 154 D C 0.011 176.530 176.300 0.365 0.000 1.367 154 D CA -0.033 54.252 54.000 0.476 0.000 0.805 154 D CB 0.909 41.892 40.800 0.306 0.000 1.096 154 D HN 0.319 nan 8.370 nan 0.000 0.488 155 L N 0.305 121.763 121.223 0.390 0.000 3.386 155 L HA 0.446 4.885 4.340 0.166 0.000 0.307 155 L C -0.568 176.689 176.870 0.645 0.000 1.235 155 L CA 0.102 55.150 54.840 0.347 0.000 1.056 155 L CB 0.993 43.021 42.059 -0.051 0.000 1.453 155 L HN -0.055 nan 8.230 nan 0.000 0.615 156 A N -0.848 122.324 122.820 0.587 0.000 2.515 156 A HA 0.858 5.278 4.320 0.166 0.000 0.298 156 A C -1.628 175.958 177.584 0.003 0.000 1.059 156 A CA -0.504 51.710 52.037 0.296 0.000 0.698 156 A CB 2.048 21.098 19.000 0.084 0.000 1.289 156 A HN -0.169 nan 8.150 nan 0.000 0.404 157 V N 2.587 122.393 119.914 -0.181 0.000 2.567 157 V HA 0.298 4.517 4.120 0.166 0.000 0.298 157 V C -0.981 175.028 176.094 -0.143 0.000 1.047 157 V CA -0.238 61.905 62.300 -0.261 0.000 0.880 157 V CB 1.389 32.821 31.823 -0.651 0.000 1.009 157 V HN 0.760 nan 8.190 nan 0.000 0.429 158 I N 4.578 125.107 120.570 -0.067 0.000 2.496 158 I HA 0.303 4.572 4.170 0.166 0.000 0.285 158 I C 0.422 176.518 176.117 -0.034 0.000 1.080 158 I CA 0.770 62.037 61.300 -0.055 0.000 1.404 158 I CB 0.339 38.332 38.000 -0.011 0.000 1.403 158 I HN 0.528 nan 8.210 nan 0.000 0.539 159 D N 4.342 124.696 120.400 -0.077 0.000 2.340 159 D HA 0.311 5.050 4.640 0.166 0.000 0.243 159 D C -0.087 176.145 176.300 -0.112 0.000 0.988 159 D CA -0.214 53.696 54.000 -0.149 0.000 0.959 159 D CB 0.855 41.477 40.800 -0.297 0.000 1.226 159 D HN 0.518 nan 8.370 nan 0.000 0.509 160 H N -0.714 118.450 119.070 0.156 0.000 2.770 160 H HA -0.120 4.534 4.556 0.163 0.000 0.309 160 H C -0.359 175.034 175.328 0.109 0.000 1.206 160 H CA 0.107 56.230 56.048 0.126 0.000 1.147 160 H CB -2.302 27.551 29.762 0.151 0.000 1.422 160 H HN -0.018 nan 8.280 nan 0.000 0.420 161 V N 1.493 121.521 119.914 0.190 0.000 2.377 161 V HA -0.001 4.219 4.120 0.166 0.000 0.254 161 V C 1.260 177.453 176.094 0.166 0.000 1.060 161 V CA -0.112 62.285 62.300 0.162 0.000 1.068 161 V CB 0.427 32.357 31.823 0.177 0.000 1.113 161 V HN 0.369 nan 8.190 nan 0.000 0.484 162 N N 3.215 122.005 118.700 0.150 0.000 2.399 162 N HA 0.093 4.933 4.740 0.166 0.000 0.250 162 N C 0.908 176.534 175.510 0.193 0.000 1.272 162 N CA -0.216 52.928 53.050 0.156 0.000 0.928 162 N CB 0.374 38.935 38.487 0.123 0.000 1.158 162 N HN 0.471 nan 8.380 nan 0.000 0.463 163 F N 0.526 120.502 119.950 0.044 0.000 2.154 163 F HA -0.105 4.521 4.527 0.165 0.000 0.301 163 F C 1.246 177.074 175.800 0.046 0.000 1.087 163 F CA 1.089 59.112 58.000 0.039 0.000 1.274 163 F CB 0.347 39.362 39.000 0.026 0.000 1.009 163 F HN 0.454 nan 8.300 nan 0.000 0.485 164 E N 0.567 120.665 120.200 -0.170 0.000 2.341 164 E HA 0.082 4.532 4.350 0.166 0.000 0.279 164 E C 0.198 176.733 176.600 -0.109 0.000 1.395 164 E CA 0.219 56.451 56.400 -0.280 0.000 1.648 164 E CB 0.163 29.735 29.700 -0.213 0.000 1.524 164 E HN 0.352 nan 8.360 nan 0.000 0.462 165 T N -0.781 113.742 114.554 -0.053 0.000 3.862 165 T HA -0.068 4.381 4.350 0.166 0.000 0.296 165 T C 0.887 175.616 174.700 0.050 0.000 0.900 165 T CA -0.154 61.947 62.100 0.002 0.000 0.776 165 T CB -0.435 68.448 68.868 0.024 0.000 1.186 165 T HN 0.229 nan 8.240 nan 0.000 0.832 166 L N 2.360 123.634 121.223 0.085 0.000 2.353 166 L HA 0.258 4.698 4.340 0.166 0.000 0.220 166 L C 0.549 177.507 176.870 0.147 0.000 1.133 166 L CA 1.535 56.474 54.840 0.164 0.000 0.798 166 L CB -0.456 41.748 42.059 0.240 0.000 0.922 166 L HN 0.304 nan 8.230 nan 0.000 0.445 170 L N 0.557 121.815 121.223 0.058 0.000 2.141 170 L HA 0.010 4.450 4.340 0.166 0.000 0.209 170 L C 2.009 178.879 176.870 0.001 0.000 1.094 170 L CA 2.114 56.974 54.840 0.032 0.000 0.763 170 L CB -0.141 41.964 42.059 0.077 0.000 0.908 170 L HN 0.437 nan 8.230 nan 0.000 0.437 171 E N -0.431 119.775 120.200 0.010 0.000 2.533 171 E HA -0.078 4.372 4.350 0.166 0.000 0.203 171 E C -0.053 176.539 176.600 -0.014 0.000 1.101 171 E CA 0.286 56.683 56.400 -0.004 0.000 0.894 171 E CB 0.087 29.789 29.700 0.004 0.000 0.843 171 E HN 0.449 nan 8.360 nan 0.000 0.552 172 T N -1.305 113.241 114.554 -0.014 0.000 2.883 172 T HA 0.289 4.739 4.350 0.166 0.000 0.284 172 T C 0.438 175.064 174.700 -0.123 0.000 1.041 172 T CA -0.876 61.197 62.100 -0.045 0.000 1.007 172 T CB 1.343 70.256 68.868 0.076 0.000 1.220 172 T HN -0.165 nan 8.240 nan 0.000 0.552 173 E N -0.372 119.672 120.200 -0.259 0.000 2.501 173 E HA 0.182 4.632 4.350 0.166 0.000 0.201 173 E C -0.601 175.821 176.600 -0.298 0.000 1.016 173 E CA -0.071 56.150 56.400 -0.298 0.000 0.920 173 E CB 0.149 29.663 29.700 -0.309 0.000 1.023 173 E HN 0.516 nan 8.360 nan 0.000 0.474 174 Y N -0.393 119.884 120.300 -0.039 0.000 2.299 174 Y HA 0.097 4.747 4.550 0.167 0.000 0.335 174 Y C 0.700 176.584 175.900 -0.028 0.000 1.287 174 Y CA -0.622 57.504 58.100 0.043 0.000 1.424 174 Y CB 0.279 38.788 38.460 0.082 0.000 1.326 174 Y HN -0.079 nan 8.280 nan 0.000 0.567 175 W N 1.919 123.220 121.300 0.002 0.000 2.202 175 W HA 0.482 5.243 4.660 0.169 0.000 0.332 175 W C -0.645 175.780 176.519 -0.156 0.000 1.263 175 W CA -0.313 56.928 57.345 -0.173 0.000 1.223 175 W CB 0.143 29.400 29.460 -0.338 0.000 1.128 175 W HN 0.115 nan 8.180 nan 0.000 0.573 176 I N 2.585 123.194 120.570 0.065 0.000 2.377 176 I HA 0.476 4.746 4.170 0.166 0.000 0.293 176 I C 0.782 177.010 176.117 0.185 0.000 0.987 176 I CA -0.777 60.582 61.300 0.098 0.000 1.185 176 I CB 1.219 39.275 38.000 0.094 0.000 1.341 176 I HN 0.502 nan 8.210 nan 0.000 0.455 177 G N 6.943 115.827 108.800 0.141 0.000 2.335 177 G HA2 0.628 4.687 3.960 0.166 0.000 0.316 177 G HA3 0.628 4.687 3.960 0.166 0.000 0.316 177 G C -0.733 174.275 174.900 0.180 0.000 1.129 177 G CA -0.485 44.698 45.100 0.139 0.000 0.899 177 G HN 0.450 nan 8.290 nan 0.000 0.448 178 L N 2.495 123.831 121.223 0.189 0.000 2.277 178 L HA 0.317 4.757 4.340 0.166 0.000 0.284 178 L C 0.584 177.531 176.870 0.129 0.000 1.028 178 L CA -0.605 54.319 54.840 0.140 0.000 0.835 178 L CB 1.665 43.762 42.059 0.063 0.000 1.215 178 L HN 0.506 nan 8.230 nan 0.000 0.425 179 T N 2.105 116.753 114.554 0.157 0.000 2.743 179 T HA 0.265 4.714 4.350 0.166 0.000 0.293 179 T C 1.073 175.825 174.700 0.087 0.000 0.945 179 T CA -0.574 61.618 62.100 0.153 0.000 1.030 179 T CB 1.157 70.186 68.868 0.268 0.000 0.912 179 T HN 0.308 nan 8.240 nan 0.000 0.483 180 V N 4.957 124.906 119.914 0.059 0.000 2.788 180 V HA 0.037 4.256 4.120 0.166 0.000 0.251 180 V C 1.230 177.334 176.094 0.018 0.000 1.068 180 V CA 1.151 63.470 62.300 0.031 0.000 1.090 180 V CB -1.745 30.094 31.823 0.027 0.000 0.710 180 V HN 1.142 nan 8.190 nan 0.000 0.467 190 A N 0.702 123.505 122.820 -0.029 0.000 2.238 190 A HA 0.517 4.937 4.320 0.166 0.000 0.210 190 A C 1.357 178.907 177.584 -0.057 0.000 1.179 190 A CA 1.247 53.264 52.037 -0.032 0.000 0.827 190 A CB 0.035 19.021 19.000 -0.023 0.000 0.856 190 A HN 0.284 nan 8.150 nan 0.000 0.488 191 A N -0.491 122.280 122.820 -0.081 0.000 2.268 191 A HA 0.224 4.643 4.320 0.166 0.000 0.221 191 A C 1.652 179.138 177.584 -0.163 0.000 1.287 191 A CA 0.304 52.265 52.037 -0.127 0.000 0.902 191 A CB -0.507 18.396 19.000 -0.162 0.000 0.877 191 A HN 0.312 nan 8.150 nan 0.000 0.487 192 R N -0.374 120.053 120.500 -0.122 0.000 2.246 192 R HA 0.103 4.542 4.340 0.166 0.000 0.199 192 R C 1.432 177.632 176.300 -0.165 0.000 0.984 192 R CA 0.729 56.748 56.100 -0.136 0.000 1.015 192 R CB -0.491 29.755 30.300 -0.089 0.000 0.930 192 R HN 0.621 nan 8.270 nan 0.000 0.475 193 I N -0.904 119.589 120.570 -0.129 0.000 2.194 193 I HA -0.240 4.029 4.170 0.166 0.000 0.246 193 I C 2.118 178.151 176.117 -0.141 0.000 1.093 193 I CA 1.073 62.300 61.300 -0.122 0.000 1.355 193 I CB -1.181 36.772 38.000 -0.078 0.000 1.046 193 I HN -0.080 nan 8.210 nan 0.000 0.413 194 V N 1.343 121.179 119.914 -0.131 0.000 2.688 194 V HA -0.170 4.049 4.120 0.166 0.000 0.256 194 V C 2.369 178.390 176.094 -0.122 0.000 1.084 194 V CA 1.711 63.947 62.300 -0.108 0.000 1.103 194 V CB -0.785 30.972 31.823 -0.110 0.000 0.688 194 V HN 0.527 nan 8.190 nan 0.000 0.480 195 A N 0.598 123.298 122.820 -0.199 0.000 2.250 195 A HA 0.023 4.442 4.320 0.166 0.000 0.208 195 A C 1.507 178.743 177.584 -0.579 0.000 1.254 195 A CA 0.834 52.697 52.037 -0.291 0.000 0.858 195 A CB -0.548 18.275 19.000 -0.296 0.000 0.820 195 A HN 0.881 nan 8.150 nan 0.000 0.484 196 E N -0.490 119.483 120.200 -0.378 0.000 2.465 196 E HA -0.036 4.413 4.350 0.166 0.000 0.191 196 E C 1.093 177.581 176.600 -0.187 0.000 1.053 196 E CA 0.518 56.721 56.400 -0.329 0.000 0.869 196 E CB -0.891 28.708 29.700 -0.168 0.000 0.977 196 E HN 0.774 nan 8.360 nan 0.000 0.483 197 H N -0.220 118.849 119.070 -0.002 0.000 2.444 197 H HA -0.074 4.581 4.556 0.166 0.000 0.294 197 H C 0.878 176.251 175.328 0.074 0.000 1.125 197 H CA 1.373 57.444 56.048 0.039 0.000 1.230 197 H CB -0.772 29.021 29.762 0.052 0.000 1.361 197 H HN 0.237 nan 8.280 nan 0.000 0.508 201 R N 1.211 121.327 120.500 -0.640 0.000 4.231 201 R HA 0.385 4.825 4.340 0.166 0.000 0.250 201 R C -0.794 175.196 176.300 -0.515 0.000 1.600 201 R CA -0.158 55.541 56.100 -0.669 0.000 1.523 201 R CB -0.893 28.894 30.300 -0.855 0.000 1.422 201 R HN -0.072 nan 8.270 nan 0.000 0.759 205 N N 0.265 119.054 118.700 0.149 0.000 2.397 205 N HA 0.245 5.084 4.740 0.166 0.000 0.291 205 N C 0.186 175.754 175.510 0.097 0.000 1.065 205 N CA -0.041 53.098 53.050 0.148 0.000 0.884 205 N CB 2.118 40.717 38.487 0.187 0.000 1.551 205 N HN 0.447 nan 8.380 nan 0.000 0.487 206 S N 0.934 116.673 115.700 0.065 0.000 2.425 206 S HA -0.073 4.497 4.470 0.166 0.000 0.225 206 S C 0.525 175.120 174.600 -0.008 0.000 1.024 206 S CA 1.092 59.308 58.200 0.028 0.000 0.951 206 S CB -0.399 62.810 63.200 0.016 0.000 0.796 206 S HN 0.807 nan 8.310 nan 0.000 0.498 207 D N 1.041 121.419 120.400 -0.037 0.000 2.981 207 D HA -0.158 4.581 4.640 0.166 0.000 0.223 207 D C 0.094 176.344 176.300 -0.084 0.000 1.151 207 D CA 0.755 54.663 54.000 -0.152 0.000 0.827 207 D CB -1.654 39.022 40.800 -0.206 0.000 1.101 207 D HN 0.794 nan 8.370 nan 0.000 0.426 208 A N 0.114 122.910 122.820 -0.040 0.000 2.512 208 A HA 0.495 4.914 4.320 0.166 0.000 0.278 208 A C 1.387 178.989 177.584 0.030 0.000 1.128 208 A CA 0.960 52.991 52.037 -0.010 0.000 0.818 208 A CB -0.125 18.862 19.000 -0.022 0.000 1.044 208 A HN 0.499 nan 8.150 nan 0.000 0.526 209 G N 0.746 109.600 108.800 0.091 0.000 2.882 209 G HA2 0.387 4.446 3.960 0.166 0.000 0.164 209 G HA3 0.387 4.446 3.960 0.166 0.000 0.164 209 G C 0.487 175.428 174.900 0.068 0.000 1.429 209 G CA -0.072 45.146 45.100 0.197 0.000 1.059 209 G HN 0.575 nan 8.290 nan 0.000 0.581 210 Y N 0.329 120.679 120.300 0.082 0.000 2.314 210 Y HA 0.179 4.763 4.550 0.056 0.000 0.293 210 Y C 2.198 178.113 175.900 0.025 0.000 1.129 210 Y CA 0.715 58.840 58.100 0.042 0.000 1.201 210 Y CB -0.016 38.453 38.460 0.016 0.000 0.999 210 Y HN 0.032 nan 8.280 nan 0.000 0.541 219 A N 0.788 123.604 122.820 -0.007 0.000 3.105 219 A HA 0.545 4.965 4.320 0.166 0.000 0.272 219 A C 0.364 177.940 177.584 -0.014 0.000 1.466 219 A CA 0.664 52.694 52.037 -0.012 0.000 1.101 219 A CB -0.486 18.502 19.000 -0.019 0.000 1.065 219 A HN 0.515 nan 8.150 nan 0.000 0.643 220 E N 0.001 120.196 120.200 -0.008 0.000 3.428 220 E HA 0.470 4.920 4.350 0.166 0.000 0.286 220 E C 0.184 176.787 176.600 0.006 0.000 1.204 220 E CA 0.408 56.804 56.400 -0.006 0.000 1.015 220 E CB 0.375 30.066 29.700 -0.014 0.000 1.370 220 E HN 0.403 nan 8.360 nan 0.000 0.391 221 A N 0.852 123.682 122.820 0.016 0.000 2.192 221 A HA 0.405 4.824 4.320 0.166 0.000 0.208 221 A C 1.736 179.349 177.584 0.047 0.000 1.220 221 A CA 0.716 52.769 52.037 0.026 0.000 0.900 221 A CB 0.370 19.382 19.000 0.020 0.000 0.937 221 A HN 0.368 nan 8.150 nan 0.000 0.487 222 A N 0.195 123.052 122.820 0.061 0.000 2.258 222 A HA 0.339 4.759 4.320 0.166 0.000 0.206 222 A C 1.367 179.034 177.584 0.138 0.000 1.222 222 A CA 1.536 53.632 52.037 0.099 0.000 0.822 222 A CB -0.762 18.304 19.000 0.110 0.000 0.804 222 A HN 1.171 nan 8.150 nan 0.000 0.483 223 V N -5.947 114.034 119.914 0.112 0.000 3.157 223 V HA 0.143 4.362 4.120 0.166 0.000 0.253 223 V C 1.604 177.759 176.094 0.101 0.000 1.637 223 V CA 0.530 62.922 62.300 0.153 0.000 1.058 223 V CB -0.531 31.352 31.823 0.099 0.000 0.917 223 V HN 0.207 nan 8.190 nan 0.000 0.417 224 K N 0.795 121.229 120.400 0.057 0.000 1.991 224 K HA 0.036 4.455 4.320 0.166 0.000 0.212 224 K C 1.998 178.620 176.600 0.037 0.000 1.049 224 K CA 2.164 58.474 56.287 0.038 0.000 0.932 224 K CB -0.153 32.359 32.500 0.020 0.000 0.717 224 K HN 0.339 nan 8.250 nan 0.000 0.441 225 I N 0.914 121.503 120.570 0.032 0.000 3.030 225 I HA -0.092 4.178 4.170 0.166 0.000 0.270 225 I C 2.008 178.141 176.117 0.026 0.000 1.211 225 I CA 0.914 62.224 61.300 0.016 0.000 1.479 225 I CB -0.493 37.506 38.000 -0.002 0.000 1.105 225 I HN 0.160 nan 8.210 nan 0.000 0.447 226 E N 1.387 121.621 120.200 0.057 0.000 2.333 226 E HA -0.233 4.216 4.350 0.166 0.000 0.198 226 E C 1.957 178.592 176.600 0.059 0.000 1.007 226 E CA 1.121 57.561 56.400 0.068 0.000 0.845 226 E CB 0.033 29.809 29.700 0.127 0.000 0.766 226 E HN 0.375 nan 8.360 nan 0.000 0.507 227 E N -0.925 119.317 120.200 0.070 0.000 2.372 227 E HA 0.113 4.562 4.350 0.166 0.000 0.201 227 E C 1.757 178.376 176.600 0.032 0.000 0.938 227 E CA 0.691 57.130 56.400 0.064 0.000 0.944 227 E CB -0.039 29.723 29.700 0.103 0.000 0.937 227 E HN 0.202 nan 8.360 nan 0.000 0.495 228 A N 1.446 124.279 122.820 0.021 0.000 2.042 228 A HA -0.134 4.286 4.320 0.166 0.000 0.222 228 A C 1.612 179.193 177.584 -0.005 0.000 1.167 228 A CA 1.178 53.217 52.037 0.004 0.000 0.649 228 A CB -0.859 18.137 19.000 -0.007 0.000 0.809 228 A HN 0.154 nan 8.150 nan 0.000 0.457 229 V N 1.477 121.387 119.914 -0.008 0.000 2.450 229 V HA 0.279 4.498 4.120 0.166 0.000 0.264 229 V C 1.441 177.531 176.094 -0.007 0.000 0.996 229 V CA 0.456 62.747 62.300 -0.015 0.000 1.138 229 V CB -0.069 31.743 31.823 -0.019 0.000 1.051 229 V HN 0.425 nan 8.190 nan 0.000 0.470 230 G N 6.078 114.874 108.800 -0.007 0.000 2.498 230 G HA2 -0.253 3.807 3.960 0.166 0.000 0.219 230 G HA3 -0.253 3.807 3.960 0.166 0.000 0.219 230 G C 1.357 176.256 174.900 -0.002 0.000 1.119 230 G CA 0.558 45.657 45.100 -0.002 0.000 0.766 230 G HN 0.773 nan 8.290 nan 0.000 0.552 231 R N 1.658 122.155 120.500 -0.005 0.000 2.293 231 R HA -0.019 4.421 4.340 0.166 0.000 0.219 231 R C 1.395 177.693 176.300 -0.002 0.000 1.091 231 R CA 1.001 57.099 56.100 -0.003 0.000 1.004 231 R CB -0.675 29.623 30.300 -0.004 0.000 0.865 231 R HN 0.711 nan 8.270 nan 0.000 0.469 232 E N -0.683 119.515 120.200 -0.003 0.000 4.205 232 E HA -0.404 4.045 4.350 0.166 0.000 0.218 232 E C -0.139 176.456 176.600 -0.009 0.000 1.537 232 E CA 0.980 57.377 56.400 -0.005 0.000 2.546 232 E CB -0.835 28.865 29.700 0.000 0.000 2.138 232 E HN 0.367 nan 8.360 nan 0.000 0.423 236 K N 1.854 122.233 120.400 -0.035 0.000 2.520 236 K HA -0.050 4.370 4.320 0.166 0.000 0.197 236 K C 1.076 177.671 176.600 -0.008 0.000 1.044 236 K CA 1.627 57.887 56.287 -0.045 0.000 0.938 236 K CB 0.006 32.482 32.500 -0.039 0.000 0.767 236 K HN 0.304 nan 8.250 nan 0.000 0.481 237 V N -3.524 116.402 119.914 0.018 0.000 3.177 237 V HA 0.440 4.660 4.120 0.166 0.000 0.342 237 V C 0.671 176.820 176.094 0.092 0.000 1.379 237 V CA 0.375 62.706 62.300 0.053 0.000 1.191 237 V CB 0.380 32.234 31.823 0.053 0.000 1.167 237 V HN 0.188 nan 8.190 nan 0.000 0.471 238 A N 0.274 123.139 122.820 0.076 0.000 2.377 238 A HA 0.367 4.786 4.320 0.166 0.000 0.209 238 A C 2.090 179.734 177.584 0.099 0.000 1.359 238 A CA 0.494 52.598 52.037 0.111 0.000 1.026 238 A CB 0.199 19.249 19.000 0.085 0.000 1.224 238 A HN 0.362 nan 8.150 nan 0.000 0.528 239 R N 0.577 121.113 120.500 0.060 0.000 2.102 239 R HA 0.169 4.609 4.340 0.166 0.000 0.208 239 R C -0.056 176.300 176.300 0.093 0.000 1.131 239 R CA 1.119 57.267 56.100 0.080 0.000 1.054 239 R CB 0.123 30.407 30.300 -0.027 0.000 0.954 239 R HN 0.390 nan 8.270 nan 0.000 0.465 240 E N 0.715 120.928 120.200 0.022 0.000 2.651 240 E HA 0.064 4.514 4.350 0.166 0.000 0.213 240 E C -0.302 176.262 176.600 -0.061 0.000 1.028 240 E CA -0.203 56.184 56.400 -0.022 0.000 1.183 240 E CB 0.512 30.217 29.700 0.008 0.000 1.188 240 E HN 0.251 nan 8.360 nan 0.000 0.444 241 N N 0.351 119.031 118.700 -0.032 0.000 2.282 241 N HA 0.047 4.887 4.740 0.166 0.000 0.185 241 N C 1.326 176.818 175.510 -0.030 0.000 1.099 241 N CA 0.426 53.504 53.050 0.046 0.000 0.878 241 N CB 0.422 39.006 38.487 0.161 0.000 0.993 241 N HN 0.153 nan 8.380 nan 0.000 0.481 242 A N 0.168 122.863 122.820 -0.209 0.000 2.208 242 A HA 0.118 4.537 4.320 0.166 0.000 0.209 242 A C 1.874 179.130 177.584 -0.548 0.000 1.161 242 A CA 0.218 52.050 52.037 -0.341 0.000 0.782 242 A CB -0.164 18.610 19.000 -0.377 0.000 0.816 242 A HN 0.240 nan 8.150 nan 0.000 0.477 243 R N -0.167 120.023 120.500 -0.516 0.000 2.127 243 R HA -0.020 4.420 4.340 0.166 0.000 0.217 243 R C 2.035 178.178 176.300 -0.261 0.000 1.074 243 R CA 1.269 57.110 56.100 -0.431 0.000 0.991 243 R CB -0.202 29.931 30.300 -0.279 0.000 0.895 243 R HN 0.566 nan 8.270 nan 0.000 0.450 244 K N 0.937 121.238 120.400 -0.165 0.000 2.025 244 K HA -0.144 4.275 4.320 0.166 0.000 0.207 244 K C 1.901 178.403 176.600 -0.163 0.000 1.049 244 K CA 1.169 57.410 56.287 -0.076 0.000 0.933 244 K CB -0.272 32.289 32.500 0.102 0.000 0.714 244 K HN 0.015 nan 8.250 nan 0.000 0.438 245 F N 0.921 120.562 119.950 -0.514 0.000 2.134 245 F HA -0.082 4.543 4.527 0.164 0.000 0.299 245 F C 1.303 176.844 175.800 -0.431 0.000 1.097 245 F CA 1.073 58.639 58.000 -0.723 0.000 1.264 245 F CB -0.181 38.087 39.000 -1.220 0.000 1.001 245 F HN 0.041 nan 8.300 nan 0.000 0.479 246 L N 1.211 122.016 121.223 -0.696 0.000 2.612 246 L HA 0.219 4.658 4.340 0.166 0.000 0.230 246 L C 0.326 176.933 176.870 -0.439 0.000 1.140 246 L CA 0.368 54.813 54.840 -0.659 0.000 0.896 246 L CB -1.265 40.531 42.059 -0.439 0.000 1.065 246 L HN 0.094 nan 8.230 nan 0.000 0.447 247 R N -1.059 119.230 120.500 -0.352 0.000 2.884 247 R HA -0.166 4.274 4.340 0.166 0.000 0.251 247 R C -0.388 175.790 176.300 -0.204 0.000 0.870 247 R CA 0.808 56.770 56.100 -0.230 0.000 0.647 247 R CB -1.234 28.944 30.300 -0.204 0.000 1.415 247 R HN 0.165 nan 8.270 nan 0.000 0.513 248 V N 0.000 119.800 119.914 -0.190 0.000 2.409 248 V HA 0.000 4.220 4.120 0.166 0.000 0.244 248 V CA 0.000 62.215 62.300 -0.141 0.000 1.235 248 V CB 0.000 31.675 31.823 -0.247 0.000 1.184 248 V HN 0.000 nan 8.190 nan 0.000 0.556