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 2ein_1_B DATA FIRST_RESID 2 DATA SEQUENCE AYPMQLGFQD ATSPIMEELL HFHDHTLMIV FLISSLVLYI ISLMLTTKLT DATA SEQUENCE HTSTMDAQEV ETIWTILPAI ILILIALPSL RILYMMDEIN NPSLTVKTMG DATA SEQUENCE HQWYWSYEYT DYEDLSFDSY MIPTSELKPG ELRLLEVDNR VVLPMEMTIR DATA SEQUENCE MLVSSEDVLH SWAVPSLGLK TDAIPGRLNQ TTLMSSRPGL YYGQCSEICG DATA SEQUENCE SNHSFMPIVL ELVPLKYFEK WSASML 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.621 177.584 0.061 0.000 1.274 2 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 2 A CB 0.000 18.928 19.000 -0.121 0.000 0.831 3 Y N -0.387 119.907 120.300 -0.010 0.000 2.534 3 Y HA 0.787 5.337 4.550 0.000 0.000 0.329 3 Y C -2.443 173.449 175.900 -0.013 0.000 1.154 3 Y CA -2.982 55.110 58.100 -0.014 0.000 1.192 3 Y CB -0.134 38.323 38.460 -0.004 0.000 1.275 3 Y HN 0.412 nan 8.280 nan 0.000 0.491 4 P HA 0.088 nan 4.420 nan 0.000 0.266 4 P C -0.442 176.886 177.300 0.046 0.000 1.195 4 P CA 0.290 63.418 63.100 0.048 0.000 0.768 4 P CB 0.284 32.018 31.700 0.056 0.000 0.838 5 M N -1.052 118.541 119.600 -0.011 0.000 2.537 5 M HA -0.258 4.222 4.480 0.000 0.000 0.205 5 M C 0.089 176.361 176.300 -0.046 0.000 0.450 5 M CA 0.791 56.084 55.300 -0.012 0.000 0.553 5 M CB -1.200 31.419 32.600 0.031 0.000 2.046 5 M HN 0.526 nan 8.290 nan 0.000 0.797 6 Q N 0.374 120.060 119.800 -0.189 0.000 2.293 6 Q HA 0.401 4.741 4.340 0.000 0.000 0.251 6 Q C 0.619 176.503 176.000 -0.192 0.000 0.930 6 Q CA -0.295 55.299 55.803 -0.349 0.000 0.893 6 Q CB 0.961 29.217 28.738 -0.803 0.000 1.215 6 Q HN 0.614 nan 8.270 nan 0.000 0.425 7 L N 2.147 123.296 121.223 -0.123 0.000 2.453 7 L HA 0.322 4.662 4.340 0.000 0.000 0.190 7 L C 1.263 178.062 176.870 -0.119 0.000 1.093 7 L CA 0.489 55.281 54.840 -0.082 0.000 0.834 7 L CB -0.367 41.682 42.059 -0.016 0.000 1.090 7 L HN 0.751 nan 8.230 nan 0.000 0.489 8 G N -0.614 108.131 108.800 -0.091 0.000 2.714 8 G HA2 0.259 4.219 3.960 0.000 0.000 0.197 8 G HA3 0.259 4.219 3.960 0.000 0.000 0.197 8 G C -0.628 174.179 174.900 -0.155 0.000 1.449 8 G CA -0.533 44.479 45.100 -0.147 0.000 1.065 8 G HN -0.107 nan 8.290 nan 0.000 0.575 9 F N 0.348 120.233 119.950 -0.108 0.000 2.382 9 F HA 0.272 4.799 4.527 0.000 0.000 0.331 9 F C 1.208 176.994 175.800 -0.024 0.000 1.121 9 F CA -0.560 57.379 58.000 -0.103 0.000 1.183 9 F CB 1.094 40.013 39.000 -0.134 0.000 1.207 9 F HN 0.239 nan 8.300 nan 0.000 0.555 10 Q N 1.479 121.413 119.800 0.223 0.000 2.361 10 Q HA 0.003 4.343 4.340 0.000 0.000 0.276 10 Q C -0.890 175.192 176.000 0.136 0.000 1.022 10 Q CA -0.417 55.492 55.803 0.177 0.000 0.898 10 Q CB 0.417 29.226 28.738 0.118 0.000 1.246 10 Q HN 0.453 nan 8.270 nan 0.000 0.410 11 D N 1.128 121.619 120.400 0.152 0.000 2.525 11 D HA 0.067 4.707 4.640 0.000 0.000 0.235 11 D C -0.518 175.780 176.300 -0.004 0.000 1.137 11 D CA 0.382 54.428 54.000 0.077 0.000 0.868 11 D CB 0.470 41.314 40.800 0.073 0.000 1.180 11 D HN 0.549 nan 8.370 nan 0.000 0.465 12 A N 2.450 125.252 122.820 -0.030 0.000 2.492 12 A HA 0.259 4.579 4.320 0.000 0.000 0.254 12 A C 1.112 178.633 177.584 -0.104 0.000 1.091 12 A CA -0.021 51.966 52.037 -0.084 0.000 0.768 12 A CB 0.243 19.204 19.000 -0.066 0.000 1.028 12 A HN 0.592 nan 8.150 nan 0.000 0.498 13 T N 1.253 115.697 114.554 -0.182 0.000 3.034 13 T HA 0.099 4.449 4.350 0.000 0.000 0.248 13 T C 1.150 175.743 174.700 -0.178 0.000 1.040 13 T CA 0.904 62.856 62.100 -0.246 0.000 1.107 13 T CB -0.083 68.446 68.868 -0.565 0.000 0.932 13 T HN 0.910 nan 8.240 nan 0.000 0.474 14 S N 1.302 116.909 115.700 -0.156 0.000 2.722 14 S HA 0.425 4.895 4.470 0.000 0.000 0.292 14 S C -2.386 172.171 174.600 -0.073 0.000 1.135 14 S CA -1.409 56.728 58.200 -0.104 0.000 1.003 14 S CB 1.763 64.903 63.200 -0.100 0.000 1.067 14 S HN -0.148 nan 8.310 nan 0.000 0.546 15 P HA 0.084 nan 4.420 nan 0.000 0.222 15 P C 1.287 178.571 177.300 -0.028 0.000 1.153 15 P CA 0.239 63.320 63.100 -0.031 0.000 0.798 15 P CB 0.038 31.726 31.700 -0.021 0.000 0.796 16 I N -0.868 119.678 120.570 -0.039 0.000 2.163 16 I HA -0.157 4.013 4.170 0.000 0.000 0.240 16 I C 2.071 178.156 176.117 -0.053 0.000 1.081 16 I CA 1.709 62.986 61.300 -0.039 0.000 1.353 16 I CB -1.210 36.762 38.000 -0.047 0.000 1.054 16 I HN 0.036 nan 8.210 nan 0.000 0.407 17 M N 0.785 120.333 119.600 -0.086 0.000 2.358 17 M HA -0.159 4.321 4.480 0.000 0.000 0.264 17 M C 1.900 178.140 176.300 -0.099 0.000 1.064 17 M CA 1.574 56.795 55.300 -0.133 0.000 1.093 17 M CB -0.592 31.905 32.600 -0.171 0.000 1.401 17 M HN 0.184 nan 8.290 nan 0.000 0.440 18 E N -0.805 119.365 120.200 -0.050 0.000 2.208 18 E HA -0.188 4.162 4.350 0.000 0.000 0.193 18 E C 1.771 178.402 176.600 0.053 0.000 0.988 18 E CA 0.968 57.364 56.400 -0.007 0.000 0.828 18 E CB -0.009 29.687 29.700 -0.007 0.000 0.763 18 E HN 0.497 nan 8.360 nan 0.000 0.478 19 E N 0.969 121.199 120.200 0.050 0.000 2.046 19 E HA -0.074 4.276 4.350 0.000 0.000 0.190 19 E C 1.960 178.664 176.600 0.174 0.000 0.982 19 E CA 0.686 57.155 56.400 0.115 0.000 0.800 19 E CB -0.074 29.662 29.700 0.059 0.000 0.756 19 E HN 0.156 nan 8.360 nan 0.000 0.449 20 L N 0.156 121.434 121.223 0.091 0.000 2.083 20 L HA -0.177 4.163 4.340 0.000 0.000 0.209 20 L C 2.451 179.435 176.870 0.190 0.000 1.083 20 L CA 0.808 55.730 54.840 0.136 0.000 0.752 20 L CB -0.496 41.539 42.059 -0.040 0.000 0.899 20 L HN 0.242 nan 8.230 nan 0.000 0.433 21 L N -0.587 120.686 121.223 0.083 0.000 1.989 21 L HA -0.307 4.033 4.340 0.000 0.000 0.211 21 L C 2.740 179.763 176.870 0.255 0.000 1.071 21 L CA 1.878 56.808 54.840 0.150 0.000 0.749 21 L CB -0.988 41.128 42.059 0.095 0.000 0.890 21 L HN 0.496 nan 8.230 nan 0.000 0.431 22 H N -0.521 118.646 119.070 0.162 0.000 2.387 22 H HA -0.257 4.299 4.556 0.000 0.000 0.299 22 H C 2.287 177.784 175.328 0.280 0.000 1.090 22 H CA 1.883 58.029 56.048 0.164 0.000 1.332 22 H CB -0.108 29.767 29.762 0.189 0.000 1.386 22 H HN 0.320 nan 8.280 nan 0.000 0.516 23 F N 1.278 121.305 119.950 0.128 0.000 2.102 23 F HA -0.249 4.278 4.527 0.000 0.000 0.298 23 F C 2.963 178.840 175.800 0.129 0.000 1.105 23 F CA 1.804 59.882 58.000 0.130 0.000 1.239 23 F CB -0.561 38.510 39.000 0.119 0.000 0.991 23 F HN 0.230 nan 8.300 nan 0.000 0.474 24 H N 0.113 119.116 119.070 -0.110 0.000 2.457 24 H HA -0.156 4.400 4.556 0.000 0.000 0.297 24 H C 1.382 176.576 175.328 -0.223 0.000 1.092 24 H CA 1.934 57.863 56.048 -0.198 0.000 1.309 24 H CB -0.316 29.542 29.762 0.161 0.000 1.382 24 H HN 0.343 nan 8.280 nan 0.000 0.535 25 D N -0.216 120.130 120.400 -0.091 0.000 2.097 25 D HA -0.092 4.548 4.640 0.000 0.000 0.197 25 D C 2.069 178.141 176.300 -0.381 0.000 0.984 25 D CA 1.247 55.122 54.000 -0.208 0.000 0.826 25 D CB -0.390 40.280 40.800 -0.216 0.000 0.973 25 D HN 0.630 nan 8.370 nan 0.000 0.460 26 H N -0.522 118.397 119.070 -0.252 0.000 2.395 26 H HA 0.038 4.594 4.556 0.000 0.000 0.299 26 H C 2.112 177.268 175.328 -0.287 0.000 1.070 26 H CA 1.477 57.392 56.048 -0.221 0.000 1.356 26 H CB -0.587 29.068 29.762 -0.178 0.000 1.401 26 H HN -0.014 nan 8.280 nan 0.000 0.524 27 T N 1.228 115.551 114.554 -0.385 0.000 2.622 27 T HA -0.162 4.188 4.350 0.000 0.000 0.266 27 T C 2.041 176.495 174.700 -0.410 0.000 1.047 27 T CA 1.384 63.207 62.100 -0.462 0.000 1.159 27 T CB -0.467 67.951 68.868 -0.750 0.000 0.863 27 T HN 0.117 nan 8.240 nan 0.000 0.422 28 L N 1.145 122.035 121.223 -0.554 0.000 2.129 28 L HA -0.068 4.272 4.340 0.000 0.000 0.212 28 L C 2.343 178.981 176.870 -0.387 0.000 1.087 28 L CA 1.674 56.165 54.840 -0.582 0.000 0.757 28 L CB -0.622 41.048 42.059 -0.649 0.000 0.896 28 L HN 0.309 nan 8.230 nan 0.000 0.434 29 M N -1.128 118.367 119.600 -0.176 0.000 2.080 29 M HA -0.273 4.207 4.480 0.000 0.000 0.260 29 M C 2.295 178.593 176.300 -0.004 0.000 1.068 29 M CA 2.192 57.496 55.300 0.007 0.000 1.109 29 M CB -0.298 32.307 32.600 0.008 0.000 1.342 29 M HN 0.329 nan 8.290 nan 0.000 0.405 30 I N -0.252 120.276 120.570 -0.071 0.000 2.127 30 I HA -0.311 3.859 4.170 0.000 0.000 0.241 30 I C 2.358 178.428 176.117 -0.079 0.000 1.075 30 I CA 1.261 62.527 61.300 -0.056 0.000 1.334 30 I CB -0.541 37.415 38.000 -0.072 0.000 1.040 30 I HN 0.137 nan 8.210 nan 0.000 0.405 31 V N 0.617 120.423 119.914 -0.181 0.000 2.324 31 V HA -0.334 3.786 4.120 0.000 0.000 0.250 31 V C 2.232 178.235 176.094 -0.152 0.000 1.060 31 V CA 2.138 64.304 62.300 -0.223 0.000 1.042 31 V CB -0.700 30.896 31.823 -0.379 0.000 0.650 31 V HN 0.296 nan 8.190 nan 0.000 0.450 32 F N -1.221 118.683 119.950 -0.076 0.000 2.075 32 F HA -0.204 4.323 4.527 0.000 0.000 0.297 32 F C 2.297 178.071 175.800 -0.044 0.000 1.113 32 F CA 1.318 59.283 58.000 -0.059 0.000 1.218 32 F CB -0.399 38.565 39.000 -0.060 0.000 0.984 32 F HN 0.129 nan 8.300 nan 0.000 0.472 33 L N 0.829 122.156 121.223 0.174 0.000 1.997 33 L HA -0.271 4.069 4.340 0.000 0.000 0.216 33 L C 2.061 178.963 176.870 0.054 0.000 1.074 33 L CA 1.824 56.715 54.840 0.084 0.000 0.763 33 L CB -0.960 41.131 42.059 0.053 0.000 0.890 33 L HN 0.144 nan 8.230 nan 0.000 0.434 34 I N -1.026 119.564 120.570 0.034 0.000 2.163 34 I HA -0.286 3.884 4.170 0.000 0.000 0.240 34 I C 2.506 178.636 176.117 0.022 0.000 1.081 34 I CA 1.399 62.709 61.300 0.017 0.000 1.353 34 I CB -0.399 37.595 38.000 -0.009 0.000 1.054 34 I HN 0.420 nan 8.210 nan 0.000 0.407 35 S N 0.189 115.906 115.700 0.027 0.000 2.419 35 S HA -0.179 4.291 4.470 0.000 0.000 0.233 35 S C 2.062 176.695 174.600 0.055 0.000 1.016 35 S CA 1.329 59.548 58.200 0.032 0.000 0.974 35 S CB -0.693 62.526 63.200 0.031 0.000 0.786 35 S HN 0.566 nan 8.310 nan 0.000 0.492 36 S N 1.385 117.129 115.700 0.073 0.000 2.425 36 S HA 0.106 4.576 4.470 0.000 0.000 0.225 36 S C 1.747 176.394 174.600 0.079 0.000 1.024 36 S CA 0.480 58.719 58.200 0.066 0.000 0.951 36 S CB -0.703 62.525 63.200 0.046 0.000 0.796 36 S HN 0.315 nan 8.310 nan 0.000 0.498 37 L N 2.026 123.291 121.223 0.070 0.000 1.970 37 L HA -0.022 4.318 4.340 0.000 0.000 0.212 37 L C 2.684 179.622 176.870 0.115 0.000 1.071 37 L CA 1.616 56.514 54.840 0.096 0.000 0.751 37 L CB -0.992 41.105 42.059 0.062 0.000 0.889 37 L HN 0.235 nan 8.230 nan 0.000 0.432 38 V N -0.543 119.402 119.914 0.053 0.000 2.250 38 V HA -0.352 3.768 4.120 0.000 0.000 0.250 38 V C 2.504 178.616 176.094 0.031 0.000 1.060 38 V CA 2.130 64.439 62.300 0.016 0.000 1.030 38 V CB -0.638 31.177 31.823 -0.014 0.000 0.643 38 V HN 0.509 nan 8.190 nan 0.000 0.445 39 L N -1.020 120.234 121.223 0.052 0.000 2.042 39 L HA -0.219 4.121 4.340 0.000 0.000 0.210 39 L C 2.283 179.208 176.870 0.091 0.000 1.076 39 L CA 2.258 57.130 54.840 0.054 0.000 0.749 39 L CB -0.784 41.311 42.059 0.060 0.000 0.893 39 L HN 0.496 nan 8.230 nan 0.000 0.432 40 Y N 0.173 120.469 120.300 -0.006 0.000 2.070 40 Y HA -0.280 4.270 4.550 0.000 0.000 0.280 40 Y C 2.375 178.273 175.900 -0.003 0.000 1.148 40 Y CA 2.061 60.159 58.100 -0.004 0.000 1.125 40 Y CB -0.514 37.945 38.460 -0.000 0.000 0.975 40 Y HN 0.184 nan 8.280 nan 0.000 0.492 41 I N -0.017 120.524 120.570 -0.048 0.000 2.194 41 I HA -0.388 3.782 4.170 0.000 0.000 0.246 41 I C 2.498 178.518 176.117 -0.161 0.000 1.093 41 I CA 1.870 63.074 61.300 -0.161 0.000 1.355 41 I CB -0.563 37.424 38.000 -0.020 0.000 1.046 41 I HN 0.315 nan 8.210 nan 0.000 0.413 42 I N 0.620 121.135 120.570 -0.092 0.000 2.151 42 I HA -0.358 3.812 4.170 0.000 0.000 0.243 42 I C 2.863 178.917 176.117 -0.104 0.000 1.080 42 I CA 2.010 63.263 61.300 -0.078 0.000 1.339 42 I CB -0.427 37.546 38.000 -0.045 0.000 1.039 42 I HN 0.382 nan 8.210 nan 0.000 0.409 43 S N 1.156 116.779 115.700 -0.128 0.000 2.368 43 S HA -0.209 4.261 4.470 0.000 0.000 0.225 43 S C 2.070 176.548 174.600 -0.204 0.000 1.030 43 S CA 1.007 59.126 58.200 -0.135 0.000 0.999 43 S CB -0.672 62.470 63.200 -0.097 0.000 0.844 43 S HN 0.334 nan 8.310 nan 0.000 0.459 44 L N 1.503 122.510 121.223 -0.359 0.000 2.012 44 L HA 0.020 4.360 4.340 0.000 0.000 0.210 44 L C 2.566 179.336 176.870 -0.167 0.000 1.073 44 L CA 2.009 56.644 54.840 -0.342 0.000 0.748 44 L CB -0.703 41.077 42.059 -0.464 0.000 0.891 44 L HN 0.349 nan 8.230 nan 0.000 0.431 45 M N -1.430 118.091 119.600 -0.131 0.000 2.374 45 M HA -0.102 4.378 4.480 0.000 0.000 0.264 45 M C 1.896 178.161 176.300 -0.058 0.000 1.067 45 M CA 1.276 56.531 55.300 -0.075 0.000 1.103 45 M CB -0.762 31.803 32.600 -0.059 0.000 1.402 45 M HN 0.276 nan 8.290 nan 0.000 0.444 46 L N 0.067 121.250 121.223 -0.066 0.000 2.592 46 L HA 0.054 4.394 4.340 0.000 0.000 0.227 46 L C 1.163 178.010 176.870 -0.040 0.000 1.127 46 L CA 0.295 55.108 54.840 -0.045 0.000 0.884 46 L CB -0.526 41.508 42.059 -0.042 0.000 1.065 46 L HN 0.305 nan 8.230 nan 0.000 0.457 47 T N -4.316 110.209 114.554 -0.049 0.000 3.269 47 T HA 0.193 4.543 4.350 0.000 0.000 0.269 47 T C 0.266 174.952 174.700 -0.024 0.000 0.993 47 T CA -0.302 61.777 62.100 -0.035 0.000 0.909 47 T CB 0.259 69.102 68.868 -0.042 0.000 1.115 47 T HN 0.015 nan 8.240 nan 0.000 0.543 48 T N 0.232 114.774 114.554 -0.018 0.000 2.956 48 T HA 0.413 4.763 4.350 0.000 0.000 0.312 48 T C 0.171 174.869 174.700 -0.002 0.000 1.151 48 T CA -0.704 61.391 62.100 -0.008 0.000 1.024 48 T CB 1.470 70.334 68.868 -0.007 0.000 1.140 48 T HN -0.151 nan 8.240 nan 0.000 0.473 49 K N 2.421 122.822 120.400 0.001 0.000 2.305 49 K HA 0.276 4.596 4.320 0.000 0.000 0.199 49 K C 0.930 177.536 176.600 0.009 0.000 1.047 49 K CA 0.299 56.588 56.287 0.004 0.000 0.976 49 K CB -0.295 32.207 32.500 0.003 0.000 0.765 49 K HN 0.591 nan 8.250 nan 0.000 0.474 50 L N 1.983 123.213 121.223 0.011 0.000 2.506 50 L HA -0.008 4.332 4.340 0.000 0.000 0.281 50 L C 0.769 177.657 176.870 0.029 0.000 1.228 50 L CA 0.352 55.203 54.840 0.019 0.000 0.850 50 L CB 0.070 42.142 42.059 0.021 0.000 1.110 50 L HN 0.172 nan 8.230 nan 0.000 0.496 51 T N -1.614 112.964 114.554 0.040 0.000 2.864 51 T HA 0.456 4.806 4.350 0.000 0.000 0.299 51 T C -0.877 173.894 174.700 0.118 0.000 1.166 51 T CA -0.770 61.368 62.100 0.064 0.000 1.007 51 T CB 1.871 70.766 68.868 0.044 0.000 1.219 51 T HN 0.792 nan 8.240 nan 0.000 0.506 52 H N 0.427 119.499 119.070 0.003 0.000 2.888 52 H HA 0.316 4.872 4.556 0.000 0.000 0.280 52 H C 0.446 175.777 175.328 0.005 0.000 1.431 52 H CA -0.323 55.727 56.048 0.004 0.000 1.573 52 H CB 0.607 30.372 29.762 0.005 0.000 1.924 52 H HN 0.864 nan 8.280 nan 0.000 0.645 53 T N 0.111 114.799 114.554 0.224 0.000 3.107 53 T HA 0.073 4.423 4.350 0.000 0.000 0.249 53 T C 1.133 175.922 174.700 0.149 0.000 1.096 53 T CA 0.269 62.451 62.100 0.138 0.000 1.012 53 T CB 0.110 69.020 68.868 0.070 0.000 0.977 53 T HN 0.426 nan 8.240 nan 0.000 0.527 54 S N 1.436 117.283 115.700 0.244 0.000 2.641 54 S HA 0.322 4.792 4.470 0.000 0.000 0.261 54 S C 0.203 174.901 174.600 0.165 0.000 1.257 54 S CA -0.636 57.664 58.200 0.166 0.000 0.983 54 S CB -0.002 63.267 63.200 0.117 0.000 0.990 54 S HN 0.259 nan 8.310 nan 0.000 0.572 55 T N 2.189 116.807 114.554 0.107 0.000 2.888 55 T HA 0.244 4.594 4.350 0.000 0.000 0.301 55 T C -0.084 174.654 174.700 0.065 0.000 1.001 55 T CA 0.411 62.549 62.100 0.064 0.000 1.147 55 T CB -0.350 68.544 68.868 0.044 0.000 0.931 55 T HN 0.501 nan 8.240 nan 0.000 0.541 56 M N 2.952 122.546 119.600 -0.010 0.000 2.205 56 M HA 0.274 4.754 4.480 0.000 0.000 0.344 56 M C -0.009 176.274 176.300 -0.028 0.000 1.085 56 M CA -0.940 54.328 55.300 -0.053 0.000 1.001 56 M CB 1.357 33.870 32.600 -0.145 0.000 1.626 56 M HN 0.475 nan 8.290 nan 0.000 0.442 57 D N 1.859 122.245 120.400 -0.024 0.000 2.458 57 D HA 0.265 4.905 4.640 0.000 0.000 0.243 57 D C 0.332 176.596 176.300 -0.060 0.000 1.146 57 D CA 0.322 54.303 54.000 -0.032 0.000 0.877 57 D CB 1.299 42.082 40.800 -0.028 0.000 1.176 57 D HN 0.675 nan 8.370 nan 0.000 0.461 58 A N 3.554 126.340 122.820 -0.055 0.000 1.909 58 A HA 0.016 4.336 4.320 0.000 0.000 0.210 58 A C 1.113 178.628 177.584 -0.116 0.000 1.273 58 A CA 0.177 52.167 52.037 -0.079 0.000 0.654 58 A CB -0.482 18.502 19.000 -0.025 0.000 0.945 58 A HN 0.538 nan 8.150 nan 0.000 0.471 59 Q N 0.996 120.750 119.800 -0.077 0.000 2.442 59 Q HA 0.208 4.548 4.340 0.000 0.000 0.244 59 Q C -0.164 175.778 176.000 -0.096 0.000 1.302 59 Q CA 1.336 57.092 55.803 -0.079 0.000 0.889 59 Q CB -0.287 28.423 28.738 -0.046 0.000 1.578 59 Q HN 0.712 nan 8.270 nan 0.000 0.526 60 E N 0.562 120.677 120.200 -0.142 0.000 1.232 60 E HA -0.069 4.281 4.350 0.000 0.000 0.212 60 E C 0.316 176.789 176.600 -0.212 0.000 1.047 60 E CA 0.495 56.811 56.400 -0.141 0.000 1.026 60 E CB -0.985 28.651 29.700 -0.108 0.000 4.760 60 E HN 0.161 nan 8.360 nan 0.000 0.657 61 V N 1.353 121.067 119.914 -0.333 0.000 3.471 61 V HA 0.119 4.239 4.120 0.000 0.000 0.258 61 V C 1.286 176.886 176.094 -0.822 0.000 1.192 61 V CA 1.387 63.360 62.300 -0.546 0.000 1.116 61 V CB 0.114 31.536 31.823 -0.668 0.000 0.792 61 V HN 0.318 nan 8.190 nan 0.000 0.459 62 E N -0.357 119.484 120.200 -0.598 0.000 2.347 62 E HA -0.121 4.229 4.350 0.000 0.000 0.196 62 E C 1.961 178.436 176.600 -0.208 0.000 1.008 62 E CA 1.372 57.489 56.400 -0.473 0.000 0.852 62 E CB -0.003 29.601 29.700 -0.160 0.000 0.783 62 E HN 0.557 nan 8.360 nan 0.000 0.505 63 T N 1.486 115.930 114.554 -0.184 0.000 2.857 63 T HA -0.062 4.288 4.350 0.000 0.000 0.266 63 T C 1.892 176.557 174.700 -0.058 0.000 1.048 63 T CA 0.452 62.502 62.100 -0.084 0.000 1.139 63 T CB 0.092 68.913 68.868 -0.077 0.000 0.874 63 T HN 0.063 nan 8.240 nan 0.000 0.455 64 I N 0.911 121.411 120.570 -0.117 0.000 2.133 64 I HA -0.079 4.091 4.170 0.000 0.000 0.238 64 I C 1.881 178.062 176.117 0.107 0.000 1.074 64 I CA 1.183 62.463 61.300 -0.033 0.000 1.342 64 I CB -1.281 36.677 38.000 -0.071 0.000 1.053 64 I HN 0.581 nan 8.210 nan 0.000 0.404 65 W N 1.022 122.324 121.300 0.003 0.000 3.387 65 W HA 0.380 5.040 4.660 0.000 0.000 0.403 65 W C 1.057 177.577 176.519 0.002 0.000 1.073 65 W CA -0.509 56.838 57.345 0.003 0.000 1.866 65 W CB -1.257 28.204 29.460 0.003 0.000 0.981 65 W HN -0.172 nan 8.180 nan 0.000 0.802 66 T N -0.026 114.682 114.554 0.255 0.000 3.280 66 T HA 0.061 4.411 4.350 0.000 0.000 0.256 66 T C 1.727 176.489 174.700 0.104 0.000 0.995 66 T CA 0.482 62.684 62.100 0.170 0.000 1.144 66 T CB 0.006 68.950 68.868 0.127 0.000 1.140 66 T HN -0.087 nan 8.240 nan 0.000 0.423 67 I N 2.159 122.777 120.570 0.080 0.000 2.286 67 I HA -0.042 4.128 4.170 0.000 0.000 0.248 67 I C 2.163 178.316 176.117 0.059 0.000 1.115 67 I CA 1.161 62.494 61.300 0.054 0.000 1.392 67 I CB -1.174 36.847 38.000 0.035 0.000 1.065 67 I HN 0.231 nan 8.210 nan 0.000 0.418 68 L N 0.880 122.152 121.223 0.081 0.000 1.988 68 L HA -0.097 4.243 4.340 0.000 0.000 0.207 68 L C -0.228 176.678 176.870 0.061 0.000 1.071 68 L CA 2.394 57.278 54.840 0.073 0.000 0.744 68 L CB -2.025 40.090 42.059 0.095 0.000 0.893 68 L HN 0.124 nan 8.230 nan 0.000 0.433 69 P HA -0.121 nan 4.420 nan 0.000 0.218 69 P C 1.430 178.752 177.300 0.037 0.000 1.149 69 P CA 1.587 64.712 63.100 0.042 0.000 0.817 69 P CB -0.045 31.678 31.700 0.037 0.000 0.785 70 A N -0.250 122.597 122.820 0.044 0.000 1.851 70 A HA -0.206 4.114 4.320 0.000 0.000 0.216 70 A C 2.210 179.813 177.584 0.031 0.000 1.195 70 A CA 1.579 53.638 52.037 0.036 0.000 0.622 70 A CB -1.674 17.349 19.000 0.038 0.000 0.831 70 A HN 0.096 nan 8.150 nan 0.000 0.444 71 I N -0.666 119.923 120.570 0.032 0.000 2.335 71 I HA -0.275 3.895 4.170 0.000 0.000 0.251 71 I C 2.221 178.354 176.117 0.026 0.000 1.129 71 I CA 1.320 62.637 61.300 0.027 0.000 1.402 71 I CB -0.243 37.773 38.000 0.027 0.000 1.069 71 I HN 0.318 nan 8.210 nan 0.000 0.424 72 I N 0.136 120.722 120.570 0.027 0.000 2.353 72 I HA -0.271 3.899 4.170 0.000 0.000 0.248 72 I C 2.308 178.440 176.117 0.025 0.000 1.119 72 I CA 1.169 62.483 61.300 0.023 0.000 1.417 72 I CB -0.177 37.834 38.000 0.018 0.000 1.078 72 I HN 0.132 nan 8.210 nan 0.000 0.421 73 L N 0.056 121.295 121.223 0.026 0.000 2.083 73 L HA -0.223 4.117 4.340 0.000 0.000 0.209 73 L C 2.443 179.339 176.870 0.042 0.000 1.083 73 L CA 1.481 56.340 54.840 0.032 0.000 0.752 73 L CB -0.534 41.542 42.059 0.029 0.000 0.899 73 L HN 0.234 nan 8.230 nan 0.000 0.433 74 I N -0.669 119.922 120.570 0.035 0.000 2.493 74 I HA -0.252 3.918 4.170 0.000 0.000 0.254 74 I C 1.759 177.900 176.117 0.040 0.000 1.160 74 I CA 0.744 62.065 61.300 0.034 0.000 1.445 74 I CB -0.062 37.952 38.000 0.024 0.000 1.086 74 I HN 0.197 nan 8.210 nan 0.000 0.433 75 L N 0.016 121.263 121.223 0.040 0.000 2.650 75 L HA 0.059 4.399 4.340 0.000 0.000 0.235 75 L C 1.656 178.576 176.870 0.083 0.000 1.149 75 L CA 1.384 56.249 54.840 0.042 0.000 0.887 75 L CB -0.396 41.679 42.059 0.026 0.000 1.021 75 L HN 0.212 nan 8.230 nan 0.000 0.441 76 I N -2.629 118.009 120.570 0.112 0.000 4.033 76 I HA 0.080 4.250 4.170 0.000 0.000 0.296 76 I C 2.249 178.510 176.117 0.239 0.000 1.210 76 I CA 0.637 62.069 61.300 0.219 0.000 1.341 76 I CB -0.079 38.006 38.000 0.143 0.000 1.369 76 I HN 0.064 nan 8.210 nan 0.000 0.453 77 A N 1.273 124.164 122.820 0.119 0.000 1.873 77 A HA -0.143 4.177 4.320 0.000 0.000 0.215 77 A C 2.116 179.711 177.584 0.018 0.000 1.186 77 A CA 1.331 53.408 52.037 0.066 0.000 0.616 77 A CB -0.635 18.394 19.000 0.049 0.000 0.823 77 A HN 0.231 nan 8.150 nan 0.000 0.442 78 L N 0.422 121.658 121.223 0.022 0.000 1.963 78 L HA -0.158 4.182 4.340 0.000 0.000 0.220 78 L C -0.222 176.622 176.870 -0.043 0.000 1.076 78 L CA 2.836 57.673 54.840 -0.004 0.000 0.772 78 L CB -1.690 40.371 42.059 0.003 0.000 0.892 78 L HN 0.290 nan 8.230 nan 0.000 0.435 79 P HA -0.114 nan 4.420 nan 0.000 0.221 79 P C 1.863 178.911 177.300 -0.420 0.000 1.150 79 P CA 1.422 64.440 63.100 -0.138 0.000 0.800 79 P CB 0.069 31.771 31.700 0.003 0.000 0.787 80 S N -0.727 114.664 115.700 -0.516 0.000 2.383 80 S HA -0.041 4.429 4.470 0.000 0.000 0.227 80 S C 1.928 176.367 174.600 -0.269 0.000 1.026 80 S CA 0.689 58.503 58.200 -0.643 0.000 0.981 80 S CB -0.742 62.269 63.200 -0.316 0.000 0.818 80 S HN 0.022 nan 8.310 nan 0.000 0.472 81 L N 1.017 122.177 121.223 -0.105 0.000 2.068 81 L HA 0.061 4.401 4.340 0.000 0.000 0.204 81 L C 2.817 179.765 176.870 0.130 0.000 1.076 81 L CA 1.284 56.156 54.840 0.054 0.000 0.753 81 L CB -0.647 41.478 42.059 0.111 0.000 0.910 81 L HN 0.326 nan 8.230 nan 0.000 0.439 82 R N 1.163 121.688 120.500 0.041 0.000 2.113 82 R HA -0.224 4.116 4.340 0.000 0.000 0.244 82 R C 2.163 178.483 176.300 0.034 0.000 1.142 82 R CA 1.904 58.031 56.100 0.045 0.000 0.953 82 R CB -0.406 29.888 30.300 -0.009 0.000 0.860 82 R HN 0.322 nan 8.270 nan 0.000 0.438 83 I N 0.812 121.347 120.570 -0.058 0.000 2.315 83 I HA -0.251 3.919 4.170 0.000 0.000 0.248 83 I C 2.419 178.490 176.117 -0.077 0.000 1.117 83 I CA 0.655 61.905 61.300 -0.083 0.000 1.404 83 I CB -0.240 37.652 38.000 -0.180 0.000 1.071 83 I HN 0.277 nan 8.210 nan 0.000 0.419 84 L N 0.131 121.296 121.223 -0.096 0.000 2.056 84 L HA -0.214 4.126 4.340 0.000 0.000 0.207 84 L C 2.308 179.034 176.870 -0.241 0.000 1.078 84 L CA 1.916 56.656 54.840 -0.166 0.000 0.749 84 L CB -0.690 41.248 42.059 -0.202 0.000 0.901 84 L HN 0.111 nan 8.230 nan 0.000 0.433 85 Y N -1.282 118.986 120.300 -0.053 0.000 2.352 85 Y HA -0.164 4.386 4.550 0.000 0.000 0.292 85 Y C 2.442 178.321 175.900 -0.034 0.000 1.136 85 Y CA 1.390 59.467 58.100 -0.039 0.000 1.227 85 Y CB -0.310 38.128 38.460 -0.036 0.000 0.991 85 Y HN 0.187 nan 8.280 nan 0.000 0.545 86 M N -1.009 118.615 119.600 0.041 0.000 2.099 86 M HA -0.255 4.225 4.480 0.000 0.000 0.262 86 M C 2.040 178.328 176.300 -0.019 0.000 1.067 86 M CA 1.679 56.987 55.300 0.015 0.000 1.124 86 M CB -0.261 32.341 32.600 0.004 0.000 1.353 86 M HN 0.291 nan 8.290 nan 0.000 0.410 87 M N -0.776 118.794 119.600 -0.050 0.000 2.279 87 M HA -0.214 4.266 4.480 0.000 0.000 0.264 87 M C 1.209 177.474 176.300 -0.059 0.000 1.062 87 M CA 1.329 56.595 55.300 -0.057 0.000 1.099 87 M CB -0.710 31.847 32.600 -0.072 0.000 1.394 87 M HN 0.204 nan 8.290 nan 0.000 0.426 88 D N 0.482 120.837 120.400 -0.076 0.000 2.213 88 D HA -0.009 4.631 4.640 0.000 0.000 0.205 88 D C 0.128 176.413 176.300 -0.025 0.000 0.961 88 D CA 0.236 54.195 54.000 -0.069 0.000 0.853 88 D CB 0.217 40.946 40.800 -0.118 0.000 0.967 88 D HN 0.221 nan 8.370 nan 0.000 0.496 89 E N 0.378 120.576 120.200 -0.003 0.000 3.225 89 E HA -0.156 4.194 4.350 0.000 0.000 0.289 89 E C 0.074 176.676 176.600 0.003 0.000 0.885 89 E CA 0.286 56.694 56.400 0.013 0.000 0.986 89 E CB 0.454 30.162 29.700 0.014 0.000 0.971 89 E HN 0.351 nan 8.360 nan 0.000 0.508 90 I N 3.285 123.860 120.570 0.008 0.000 2.588 90 I HA -0.064 4.106 4.170 0.000 0.000 0.283 90 I C 1.484 177.601 176.117 0.001 0.000 1.119 90 I CA 0.392 61.694 61.300 0.003 0.000 1.419 90 I CB 0.256 38.259 38.000 0.006 0.000 1.394 90 I HN 0.613 nan 8.210 nan 0.000 0.562 91 N N 3.896 122.594 118.700 -0.003 0.000 2.149 91 N HA 0.015 4.755 4.740 0.000 0.000 0.229 91 N C -0.565 174.944 175.510 -0.001 0.000 1.284 91 N CA -0.357 52.692 53.050 -0.002 0.000 0.864 91 N CB 0.449 38.932 38.487 -0.007 0.000 1.169 91 N HN 0.561 nan 8.380 nan 0.000 0.478 92 N N 2.739 121.437 118.700 -0.003 0.000 2.422 92 N HA -0.057 4.683 4.740 0.000 0.000 0.289 92 N C -2.648 172.863 175.510 0.001 0.000 1.385 92 N CA 0.453 53.503 53.050 -0.000 0.000 0.639 92 N CB -0.262 38.228 38.487 0.005 0.000 0.914 92 N HN 0.414 nan 8.380 nan 0.000 0.516 93 P HA 0.205 nan 4.420 nan 0.000 0.274 93 P C 0.245 177.552 177.300 0.011 0.000 1.231 93 P CA -0.266 62.831 63.100 -0.005 0.000 0.790 93 P CB 0.908 32.595 31.700 -0.021 0.000 0.951 94 S N 0.180 115.893 115.700 0.022 0.000 2.456 94 S HA 0.102 4.572 4.470 0.000 0.000 0.224 94 S C 0.743 175.388 174.600 0.076 0.000 1.035 94 S CA 0.258 58.492 58.200 0.058 0.000 0.940 94 S CB -0.245 62.994 63.200 0.065 0.000 0.799 94 S HN 0.460 nan 8.310 nan 0.000 0.508 95 L N 0.522 121.767 121.223 0.036 0.000 2.303 95 L HA 0.705 5.045 4.340 0.000 0.000 0.256 95 L C -1.435 175.419 176.870 -0.027 0.000 1.034 95 L CA 0.057 54.919 54.840 0.036 0.000 0.832 95 L CB 2.128 44.224 42.059 0.061 0.000 1.403 95 L HN -0.163 nan 8.230 nan 0.000 0.419 96 T N 1.705 116.233 114.554 -0.043 0.000 3.109 96 T HA 0.667 5.017 4.350 0.000 0.000 0.311 96 T C -1.508 173.117 174.700 -0.124 0.000 1.011 96 T CA -0.341 61.705 62.100 -0.091 0.000 1.026 96 T CB 1.383 70.197 68.868 -0.090 0.000 1.047 96 T HN 0.446 nan 8.240 nan 0.000 0.448 97 V N 3.694 123.476 119.914 -0.220 0.000 2.604 97 V HA 0.606 4.726 4.120 0.000 0.000 0.305 97 V C -0.269 175.634 176.094 -0.317 0.000 1.043 97 V CA -1.094 60.982 62.300 -0.373 0.000 0.888 97 V CB 2.099 33.570 31.823 -0.587 0.000 0.995 97 V HN 0.692 nan 8.190 nan 0.000 0.429 98 K N 1.423 121.660 120.400 -0.272 0.000 2.203 98 K HA 0.761 5.081 4.320 0.000 0.000 0.251 98 K C -0.532 175.915 176.600 -0.256 0.000 0.944 98 K CA -0.530 55.617 56.287 -0.233 0.000 0.829 98 K CB 2.174 34.588 32.500 -0.144 0.000 1.125 98 K HN 0.787 nan 8.250 nan 0.000 0.430 99 T N 1.559 115.921 114.554 -0.320 0.000 2.900 99 T HA 0.605 4.955 4.350 0.000 0.000 0.295 99 T C -1.264 173.308 174.700 -0.215 0.000 1.044 99 T CA -0.854 61.007 62.100 -0.398 0.000 0.995 99 T CB 0.793 69.248 68.868 -0.688 0.000 1.072 99 T HN 0.354 nan 8.240 nan 0.000 0.473 100 M N 3.333 122.856 119.600 -0.127 0.000 2.263 100 M HA 0.415 4.895 4.480 0.000 0.000 0.295 100 M C 0.446 176.662 176.300 -0.141 0.000 1.028 100 M CA -0.588 54.651 55.300 -0.101 0.000 0.921 100 M CB 1.447 33.968 32.600 -0.131 0.000 1.601 100 M HN 0.867 nan 8.290 nan 0.000 0.440 101 G N 2.602 111.204 108.800 -0.330 0.000 2.444 101 G HA2 0.605 4.565 3.960 0.000 0.000 0.268 101 G HA3 0.605 4.565 3.960 0.000 0.000 0.268 101 G C -0.688 173.496 174.900 -1.193 0.000 1.203 101 G CA -0.113 44.386 45.100 -1.002 0.000 0.835 101 G HN 0.787 nan 8.290 nan 0.000 0.543 102 H N 0.161 118.393 119.070 -1.396 0.000 3.012 102 H HA 0.223 4.779 4.556 0.000 0.000 0.367 102 H C -0.790 173.839 175.328 -1.165 0.000 1.211 102 H CA -0.611 54.753 56.048 -1.139 0.000 1.139 102 H CB 2.023 30.848 29.762 -1.562 0.000 1.838 102 H HN 0.437 nan 8.280 nan 0.000 0.550 103 Q N 1.548 120.902 119.800 -0.743 0.000 2.361 103 Q HA 0.115 4.455 4.340 0.000 0.000 0.250 103 Q C -0.730 174.805 176.000 -0.775 0.000 1.023 103 Q CA -0.031 55.034 55.803 -1.229 0.000 0.915 103 Q CB 1.210 28.958 28.738 -1.651 0.000 1.238 103 Q HN 0.368 nan 8.270 nan 0.000 0.451 104 W N 5.395 126.682 121.300 -0.022 0.000 2.423 104 W HA 0.242 4.902 4.660 0.000 0.000 0.286 104 W C -1.024 175.351 176.519 -0.240 0.000 1.001 104 W CA -0.598 56.663 57.345 -0.140 0.000 1.643 104 W CB 0.448 29.936 29.460 0.046 0.000 1.593 104 W HN 0.596 nan 8.180 nan 0.000 0.403 105 Y N -1.021 119.003 120.300 -0.460 0.000 2.741 105 Y HA 0.609 5.159 4.550 0.000 0.000 0.339 105 Y C -1.773 173.804 175.900 -0.538 0.000 1.226 105 Y CA -2.444 55.317 58.100 -0.565 0.000 1.072 105 Y CB 0.644 38.427 38.460 -1.129 0.000 1.331 105 Y HN 0.029 nan 8.280 nan 0.000 0.453 106 W N 2.082 123.416 121.300 0.057 0.000 2.529 106 W HA 0.696 5.356 4.660 0.000 0.000 0.321 106 W C -0.413 176.040 176.519 -0.110 0.000 1.047 106 W CA -0.667 56.620 57.345 -0.097 0.000 1.216 106 W CB 2.301 31.743 29.460 -0.030 0.000 1.357 106 W HN 0.693 nan 8.180 nan 0.000 0.489 107 S N 2.569 118.268 115.700 -0.002 0.000 2.501 107 S HA 0.679 5.149 4.470 0.000 0.000 0.301 107 S C -1.276 173.015 174.600 -0.514 0.000 1.096 107 S CA -0.624 57.535 58.200 -0.069 0.000 1.063 107 S CB 0.929 64.204 63.200 0.124 0.000 1.042 107 S HN 0.385 nan 8.310 nan 0.000 0.494 108 Y N 0.518 120.692 120.300 -0.210 0.000 2.509 108 Y HA 0.604 5.154 4.550 0.000 0.000 0.341 108 Y C 0.179 175.976 175.900 -0.171 0.000 1.038 108 Y CA -0.914 57.000 58.100 -0.309 0.000 1.089 108 Y CB 1.963 40.123 38.460 -0.500 0.000 1.241 108 Y HN 0.696 nan 8.280 nan 0.000 0.468 109 E N 1.732 121.952 120.200 0.032 0.000 2.343 109 E HA 0.257 4.607 4.350 0.000 0.000 0.260 109 E C -1.968 174.694 176.600 0.105 0.000 0.908 109 E CA -0.580 55.890 56.400 0.116 0.000 0.814 109 E CB 1.270 30.994 29.700 0.040 0.000 1.302 109 E HN 0.550 nan 8.360 nan 0.000 0.408 110 Y N 1.549 121.936 120.300 0.146 0.000 2.593 110 Y HA 0.191 4.741 4.550 0.000 0.000 0.331 110 Y C 1.074 177.036 175.900 0.103 0.000 0.986 110 Y CA -0.628 57.569 58.100 0.161 0.000 1.262 110 Y CB 1.199 39.838 38.460 0.300 0.000 1.098 110 Y HN 0.452 nan 8.280 nan 0.000 0.506 111 T N -3.053 111.590 114.554 0.149 0.000 3.296 111 T HA 0.096 4.446 4.350 0.000 0.000 0.285 111 T C 0.622 175.307 174.700 -0.025 0.000 1.014 111 T CA -0.361 61.785 62.100 0.076 0.000 0.920 111 T CB 0.022 68.922 68.868 0.054 0.000 1.143 111 T HN 0.356 nan 8.240 nan 0.000 0.522 112 D N 1.417 121.735 120.400 -0.137 0.000 2.084 112 D HA -0.028 4.612 4.640 0.000 0.000 0.194 112 D C 0.966 177.029 176.300 -0.395 0.000 0.990 112 D CA 1.718 55.473 54.000 -0.408 0.000 0.826 112 D CB 0.057 40.344 40.800 -0.854 0.000 0.971 112 D HN 0.585 nan 8.370 nan 0.000 0.453 113 Y N 0.334 120.686 120.300 0.087 0.000 2.543 113 Y HA 0.239 4.789 4.550 0.000 0.000 0.249 113 Y C 1.384 177.312 175.900 0.046 0.000 1.081 113 Y CA -0.331 57.804 58.100 0.058 0.000 1.336 113 Y CB -0.578 37.914 38.460 0.053 0.000 1.208 113 Y HN -0.310 nan 8.280 nan 0.000 0.502 114 E N 1.195 121.553 120.200 0.264 0.000 2.376 114 E HA 0.059 4.409 4.350 0.000 0.000 0.254 114 E C -0.871 175.796 176.600 0.112 0.000 1.213 114 E CA 0.034 56.516 56.400 0.137 0.000 0.945 114 E CB 0.456 30.210 29.700 0.092 0.000 1.057 114 E HN 0.232 nan 8.360 nan 0.000 0.479 115 D N 0.921 121.369 120.400 0.080 0.000 3.139 115 D HA 0.149 4.789 4.640 0.000 0.000 0.268 115 D C -0.690 175.669 176.300 0.097 0.000 1.322 115 D CA -0.294 53.756 54.000 0.083 0.000 0.940 115 D CB -0.360 40.476 40.800 0.060 0.000 1.050 115 D HN 0.014 nan 8.370 nan 0.000 0.503 116 L N 1.628 122.928 121.223 0.129 0.000 2.313 116 L HA 0.475 4.815 4.340 0.000 0.000 0.282 116 L C -0.176 176.864 176.870 0.283 0.000 1.092 116 L CA -0.058 54.876 54.840 0.157 0.000 0.831 116 L CB 0.536 42.650 42.059 0.091 0.000 1.159 116 L HN 0.104 nan 8.230 nan 0.000 0.442 117 S N 4.922 120.803 115.700 0.302 0.000 2.537 117 S HA 0.886 5.356 4.470 0.000 0.000 0.270 117 S C -0.961 173.912 174.600 0.454 0.000 1.142 117 S CA -0.646 57.749 58.200 0.325 0.000 0.870 117 S CB 1.237 64.552 63.200 0.191 0.000 1.112 117 S HN 0.910 nan 8.310 nan 0.000 0.466 118 F N -0.807 119.309 119.950 0.276 0.000 2.688 118 F HA 0.694 5.221 4.527 0.000 0.000 0.308 118 F C -1.355 174.635 175.800 0.316 0.000 1.117 118 F CA -0.978 57.175 58.000 0.256 0.000 0.976 118 F CB 0.371 39.529 39.000 0.264 0.000 1.291 118 F HN 0.425 nan 8.300 nan 0.000 0.439 119 D N 1.164 121.823 120.400 0.431 0.000 2.329 119 D HA 0.423 5.063 4.640 0.000 0.000 0.246 119 D C -0.801 175.852 176.300 0.588 0.000 1.111 119 D CA -0.050 54.160 54.000 0.349 0.000 0.941 119 D CB 1.846 42.725 40.800 0.131 0.000 1.169 119 D HN 0.605 nan 8.370 nan 0.000 0.441 120 S N 1.215 117.261 115.700 0.577 0.000 2.789 120 S HA 0.378 4.848 4.470 0.000 0.000 0.286 120 S C -1.486 173.430 174.600 0.527 0.000 1.153 120 S CA -0.614 57.977 58.200 0.653 0.000 1.084 120 S CB -0.251 63.452 63.200 0.839 0.000 1.036 120 S HN 0.282 nan 8.310 nan 0.000 0.484 121 Y N 2.646 123.131 120.300 0.308 0.000 2.453 121 Y HA 0.489 5.039 4.550 0.000 0.000 0.326 121 Y C 0.636 176.690 175.900 0.255 0.000 1.186 121 Y CA -1.151 57.110 58.100 0.268 0.000 1.200 121 Y CB 1.438 39.993 38.460 0.158 0.000 1.247 121 Y HN 0.539 nan 8.280 nan 0.000 0.482 122 M N 3.176 123.017 119.600 0.401 0.000 2.217 122 M HA 0.254 4.734 4.480 0.000 0.000 0.354 122 M C -1.144 175.298 176.300 0.238 0.000 1.225 122 M CA -0.550 54.930 55.300 0.300 0.000 1.137 122 M CB 0.290 33.057 32.600 0.278 0.000 1.576 122 M HN 0.425 nan 8.290 nan 0.000 0.461 123 I N 7.680 128.362 120.570 0.187 0.000 2.436 123 I HA 0.227 4.397 4.170 0.000 0.000 0.289 123 I C -1.976 174.191 176.117 0.082 0.000 1.083 123 I CA -2.329 59.048 61.300 0.127 0.000 1.372 123 I CB -0.116 37.951 38.000 0.111 0.000 1.408 123 I HN 0.492 nan 8.210 nan 0.000 0.516 124 P HA 0.028 nan 4.420 nan 0.000 0.267 124 P C 1.021 178.315 177.300 -0.011 0.000 1.201 124 P CA 0.265 63.362 63.100 -0.005 0.000 0.775 124 P CB 0.483 32.178 31.700 -0.009 0.000 0.854 125 T N 0.018 114.545 114.554 -0.045 0.000 2.833 125 T HA -0.155 4.195 4.350 0.000 0.000 0.269 125 T C 1.703 176.393 174.700 -0.017 0.000 1.054 125 T CA 2.037 64.119 62.100 -0.030 0.000 1.135 125 T CB -0.647 68.192 68.868 -0.050 0.000 0.869 125 T HN 0.592 nan 8.240 nan 0.000 0.466 126 S N 1.449 117.135 115.700 -0.023 0.000 2.481 126 S HA -0.003 4.467 4.470 0.000 0.000 0.231 126 S C 1.341 175.939 174.600 -0.004 0.000 0.996 126 S CA 0.504 58.696 58.200 -0.014 0.000 0.942 126 S CB -0.228 62.961 63.200 -0.019 0.000 0.768 126 S HN 0.613 nan 8.310 nan 0.000 0.520 127 E N 0.702 120.904 120.200 0.003 0.000 2.558 127 E HA 0.326 4.676 4.350 0.000 0.000 0.205 127 E C -0.629 175.983 176.600 0.020 0.000 1.006 127 E CA -0.292 56.114 56.400 0.011 0.000 0.961 127 E CB 0.323 30.031 29.700 0.014 0.000 1.044 127 E HN 0.504 nan 8.360 nan 0.000 0.465 128 L N 2.093 123.327 121.223 0.019 0.000 2.380 128 L HA 0.178 4.518 4.340 0.000 0.000 0.273 128 L C 0.565 177.448 176.870 0.022 0.000 1.138 128 L CA 0.002 54.858 54.840 0.027 0.000 0.832 128 L CB 0.458 42.531 42.059 0.023 0.000 1.124 128 L HN -0.098 nan 8.230 nan 0.000 0.454 129 K N 3.438 123.854 120.400 0.026 0.000 2.118 129 K HA 0.322 4.642 4.320 0.000 0.000 0.264 129 K C -2.302 174.309 176.600 0.018 0.000 1.000 129 K CA -1.814 54.485 56.287 0.020 0.000 0.929 129 K CB 0.356 32.870 32.500 0.023 0.000 1.021 129 K HN 0.250 nan 8.250 nan 0.000 0.463 130 P HA -0.109 nan 4.420 nan 0.000 0.256 130 P C 0.483 177.789 177.300 0.011 0.000 1.173 130 P CA 1.290 64.396 63.100 0.010 0.000 0.768 130 P CB 0.223 31.927 31.700 0.007 0.000 0.758 131 G N 2.250 111.055 108.800 0.009 0.000 2.195 131 G HA2 -0.200 3.760 3.960 0.000 0.000 0.224 131 G HA3 -0.200 3.760 3.960 0.000 0.000 0.224 131 G C 0.087 174.994 174.900 0.012 0.000 0.990 131 G CA -0.478 44.627 45.100 0.008 0.000 0.639 131 G HN 0.520 nan 8.290 nan 0.000 0.514 132 E N 0.378 120.590 120.200 0.020 0.000 2.331 132 E HA 0.490 4.840 4.350 0.000 0.000 0.272 132 E C 0.535 177.144 176.600 0.015 0.000 1.036 132 E CA -0.539 55.879 56.400 0.031 0.000 0.864 132 E CB 0.946 30.675 29.700 0.048 0.000 1.035 132 E HN 0.328 nan 8.360 nan 0.000 0.408 133 L N 3.349 124.572 121.223 0.000 0.000 2.410 133 L HA 0.179 4.519 4.340 0.000 0.000 0.273 133 L C 0.890 177.762 176.870 0.003 0.000 1.144 133 L CA 0.022 54.841 54.840 -0.035 0.000 0.863 133 L CB 0.198 42.171 42.059 -0.144 0.000 1.140 133 L HN 0.351 nan 8.230 nan 0.000 0.463 134 R N 3.810 124.312 120.500 0.003 0.000 2.489 134 R HA 0.172 4.512 4.340 0.000 0.000 0.287 134 R C 0.768 177.098 176.300 0.050 0.000 1.053 134 R CA -0.003 56.112 56.100 0.025 0.000 1.036 134 R CB 0.271 30.581 30.300 0.018 0.000 0.966 134 R HN 0.745 nan 8.270 nan 0.000 0.432 135 L N 2.528 123.801 121.223 0.083 0.000 5.198 135 L HA -0.366 3.974 4.340 0.000 0.000 0.414 135 L C 0.933 177.901 176.870 0.163 0.000 0.922 135 L CA 0.834 55.767 54.840 0.155 0.000 1.585 135 L CB -1.222 40.961 42.059 0.208 0.000 1.671 135 L HN 0.713 nan 8.230 nan 0.000 0.621 136 L N -0.482 120.812 121.223 0.117 0.000 2.513 136 L HA 0.151 4.491 4.340 0.000 0.000 0.222 136 L C 1.186 178.254 176.870 0.330 0.000 1.096 136 L CA 0.219 55.154 54.840 0.158 0.000 0.857 136 L CB 0.114 42.121 42.059 -0.086 0.000 1.026 136 L HN 0.152 nan 8.230 nan 0.000 0.469 137 E N 1.319 121.674 120.200 0.259 0.000 2.301 137 E HA 0.320 4.670 4.350 0.000 0.000 0.275 137 E C -0.398 176.346 176.600 0.240 0.000 1.030 137 E CA -0.119 56.446 56.400 0.276 0.000 0.852 137 E CB 2.220 32.036 29.700 0.194 0.000 1.060 137 E HN -0.080 nan 8.360 nan 0.000 0.401 138 V N -0.944 119.104 119.914 0.224 0.000 2.919 138 V HA 0.298 4.418 4.120 0.000 0.000 0.316 138 V C 0.683 176.901 176.094 0.206 0.000 1.077 138 V CA -0.794 61.654 62.300 0.247 0.000 0.977 138 V CB 1.795 33.790 31.823 0.286 0.000 1.039 138 V HN 0.553 nan 8.190 nan 0.000 0.441 139 D N 1.331 121.872 120.400 0.234 0.000 2.162 139 D HA -0.057 4.583 4.640 0.000 0.000 0.203 139 D C 0.311 176.715 176.300 0.174 0.000 0.967 139 D CA 1.010 55.118 54.000 0.180 0.000 0.840 139 D CB -0.388 40.514 40.800 0.170 0.000 0.972 139 D HN 0.550 nan 8.370 nan 0.000 0.482 140 N N 1.022 119.881 118.700 0.265 0.000 2.626 140 N HA 0.232 4.972 4.740 0.000 0.000 0.249 140 N C -0.503 175.215 175.510 0.347 0.000 1.021 140 N CA -0.412 52.796 53.050 0.264 0.000 0.886 140 N CB 1.525 40.223 38.487 0.352 0.000 1.149 140 N HN 0.142 nan 8.380 nan 0.000 0.517 141 R N 0.046 120.630 120.500 0.140 0.000 2.774 141 R HA 0.291 4.631 4.340 0.000 0.000 0.269 141 R C 0.056 176.399 176.300 0.072 0.000 1.068 141 R CA -0.402 55.725 56.100 0.044 0.000 1.180 141 R CB 0.792 31.021 30.300 -0.118 0.000 1.077 141 R HN 0.103 nan 8.270 nan 0.000 0.513 142 V N 3.294 123.178 119.914 -0.050 0.000 2.304 142 V HA 0.085 4.205 4.120 0.000 0.000 0.262 142 V C 0.093 176.117 176.094 -0.118 0.000 1.061 142 V CA -0.367 61.920 62.300 -0.022 0.000 0.872 142 V CB 0.987 32.657 31.823 -0.256 0.000 1.077 142 V HN 0.423 nan 8.190 nan 0.000 0.480 143 V N 7.393 127.072 119.914 -0.392 0.000 2.614 143 V HA 0.455 4.575 4.120 0.000 0.000 0.291 143 V C 0.101 176.174 176.094 -0.035 0.000 1.049 143 V CA -0.036 61.934 62.300 -0.549 0.000 1.038 143 V CB 1.075 31.936 31.823 -1.603 0.000 0.980 143 V HN 0.631 nan 8.190 nan 0.000 0.481 144 L N 5.266 126.441 121.223 -0.080 0.000 2.540 144 L HA 0.498 4.838 4.340 0.000 0.000 0.256 144 L C -2.827 173.916 176.870 -0.212 0.000 1.001 144 L CA -1.766 52.920 54.840 -0.257 0.000 0.843 144 L CB 3.207 45.180 42.059 -0.143 0.000 1.436 144 L HN 0.359 nan 8.230 nan 0.000 0.410 145 P HA 0.164 nan 4.420 nan 0.000 0.286 145 P C -0.565 176.709 177.300 -0.042 0.000 1.321 145 P CA -0.453 62.587 63.100 -0.101 0.000 0.790 145 P CB 0.818 32.460 31.700 -0.097 0.000 0.897 146 M N 1.079 120.683 119.600 0.007 0.000 2.228 146 M HA 0.081 4.561 4.480 0.000 0.000 0.303 146 M C 0.349 176.661 176.300 0.020 0.000 1.099 146 M CA 0.652 55.965 55.300 0.022 0.000 1.171 146 M CB -0.541 32.081 32.600 0.037 0.000 1.412 146 M HN 0.353 nan 8.290 nan 0.000 0.447 147 E N -0.922 119.288 120.200 0.018 0.000 2.539 147 E HA -0.205 4.145 4.350 0.000 0.000 0.253 147 E C -1.063 175.544 176.600 0.011 0.000 1.145 147 E CA 0.747 57.156 56.400 0.015 0.000 0.738 147 E CB -1.646 28.068 29.700 0.023 0.000 1.308 147 E HN 0.688 nan 8.360 nan 0.000 0.409 148 M N 0.013 119.612 119.600 -0.000 0.000 2.457 148 M HA 0.217 4.697 4.480 0.000 0.000 0.300 148 M C -0.219 176.072 176.300 -0.015 0.000 1.141 148 M CA -0.588 54.710 55.300 -0.003 0.000 0.901 148 M CB 2.261 34.857 32.600 -0.007 0.000 1.687 148 M HN -0.182 nan 8.290 nan 0.000 0.449 149 T N 4.225 118.774 114.554 -0.009 0.000 2.743 149 T HA 0.450 4.800 4.350 0.000 0.000 0.290 149 T C -0.115 174.570 174.700 -0.024 0.000 0.908 149 T CA 0.108 62.199 62.100 -0.016 0.000 1.092 149 T CB -0.663 68.200 68.868 -0.008 0.000 0.882 149 T HN 0.344 nan 8.240 nan 0.000 0.531 150 I N 2.694 123.241 120.570 -0.039 0.000 2.525 150 I HA 0.500 4.670 4.170 0.000 0.000 0.301 150 I C 0.506 176.583 176.117 -0.066 0.000 0.992 150 I CA -1.079 60.187 61.300 -0.058 0.000 1.162 150 I CB 1.711 39.662 38.000 -0.082 0.000 1.332 150 I HN 0.327 nan 8.210 nan 0.000 0.458 151 R N 6.195 126.647 120.500 -0.081 0.000 2.265 151 R HA 0.533 4.873 4.340 0.000 0.000 0.328 151 R C -1.326 174.888 176.300 -0.144 0.000 0.969 151 R CA -0.577 55.467 56.100 -0.093 0.000 0.832 151 R CB 0.927 31.180 30.300 -0.077 0.000 1.139 151 R HN 0.569 nan 8.270 nan 0.000 0.457 152 M N 6.213 125.714 119.600 -0.165 0.000 2.205 152 M HA 0.347 4.827 4.480 0.000 0.000 0.344 152 M C -0.888 175.278 176.300 -0.224 0.000 1.085 152 M CA -0.683 54.459 55.300 -0.264 0.000 1.001 152 M CB 1.689 34.063 32.600 -0.377 0.000 1.626 152 M HN 0.546 nan 8.290 nan 0.000 0.442 153 L N 3.992 125.073 121.223 -0.238 0.000 2.313 153 L HA 0.658 4.998 4.340 0.000 0.000 0.283 153 L C -0.583 176.162 176.870 -0.209 0.000 1.013 153 L CA -0.903 53.832 54.840 -0.175 0.000 0.816 153 L CB 1.772 43.749 42.059 -0.137 0.000 1.236 153 L HN 0.359 nan 8.230 nan 0.000 0.419 154 V N 1.821 121.647 119.914 -0.147 0.000 2.581 154 V HA 0.770 4.890 4.120 0.000 0.000 0.303 154 V C -0.061 176.006 176.094 -0.046 0.000 1.041 154 V CA -0.332 61.900 62.300 -0.113 0.000 0.907 154 V CB 1.726 33.522 31.823 -0.044 0.000 0.994 154 V HN 0.881 nan 8.190 nan 0.000 0.442 155 S N 1.991 117.676 115.700 -0.025 0.000 2.755 155 S HA 0.814 5.284 4.470 0.000 0.000 0.286 155 S C -1.037 173.541 174.600 -0.037 0.000 1.207 155 S CA 0.201 58.383 58.200 -0.030 0.000 0.892 155 S CB 1.820 64.982 63.200 -0.063 0.000 1.240 155 S HN 1.294 nan 8.310 nan 0.000 0.525 156 S N -0.675 114.966 115.700 -0.097 0.000 2.596 156 S HA 0.573 5.043 4.470 0.000 0.000 0.270 156 S C -1.002 173.448 174.600 -0.249 0.000 1.155 156 S CA -0.362 57.729 58.200 -0.182 0.000 0.827 156 S CB 1.686 64.862 63.200 -0.041 0.000 1.130 156 S HN 0.711 nan 8.310 nan 0.000 0.467 157 E N 0.172 120.130 120.200 -0.404 0.000 2.562 157 E HA 0.159 4.510 4.350 0.000 0.000 0.214 157 E C -0.483 175.991 176.600 -0.211 0.000 0.979 157 E CA 0.244 56.457 56.400 -0.311 0.000 1.002 157 E CB 0.488 29.958 29.700 -0.383 0.000 1.048 157 E HN 0.725 nan 8.360 nan 0.000 0.488 158 D N -0.930 119.350 120.400 -0.200 0.000 2.988 158 D HA 0.013 4.653 4.640 0.000 0.000 0.159 158 D C 0.886 177.098 176.300 -0.147 0.000 1.304 158 D CA -0.022 53.886 54.000 -0.153 0.000 1.564 158 D CB -0.353 40.344 40.800 -0.171 0.000 1.421 158 D HN -0.055 nan 8.370 nan 0.000 0.178 159 V N -0.649 119.151 119.914 -0.190 0.000 3.665 159 V HA 0.533 4.653 4.120 0.000 0.000 0.279 159 V C 0.264 176.158 176.094 -0.333 0.000 1.000 159 V CA -1.032 61.113 62.300 -0.258 0.000 0.935 159 V CB -0.043 31.589 31.823 -0.320 0.000 1.240 159 V HN 0.301 nan 8.190 nan 0.000 0.418 160 L N 1.457 122.459 121.223 -0.369 0.000 2.357 160 L HA 0.615 4.955 4.340 0.000 0.000 0.273 160 L C 0.136 176.690 176.870 -0.528 0.000 1.080 160 L CA -0.323 54.343 54.840 -0.290 0.000 0.803 160 L CB 0.665 42.624 42.059 -0.166 0.000 1.174 160 L HN 0.764 nan 8.230 nan 0.000 0.443 161 H N 0.426 119.474 119.070 -0.037 0.000 2.942 161 H HA 0.482 5.038 4.556 0.000 0.000 0.316 161 H C -1.247 174.189 175.328 0.181 0.000 1.323 161 H CA -0.732 55.328 56.048 0.019 0.000 1.144 161 H CB 2.248 31.896 29.762 -0.190 0.000 1.866 161 H HN 0.459 nan 8.280 nan 0.000 0.545 162 S N 0.241 116.230 115.700 0.482 0.000 2.614 162 S HA 0.198 4.668 4.470 0.000 0.000 0.275 162 S C -1.895 173.020 174.600 0.524 0.000 1.161 162 S CA -0.673 57.783 58.200 0.427 0.000 0.969 162 S CB 0.744 64.088 63.200 0.240 0.000 1.059 162 S HN 0.500 nan 8.310 nan 0.000 0.482 163 W N 5.390 126.818 121.300 0.212 0.000 2.437 163 W HA 0.637 5.297 4.660 0.000 0.000 0.312 163 W C -0.083 176.396 176.519 -0.066 0.000 1.242 163 W CA 0.046 57.316 57.345 -0.125 0.000 1.340 163 W CB 0.566 29.815 29.460 -0.351 0.000 1.327 163 W HN 0.852 nan 8.180 nan 0.000 0.476 164 A N 4.422 126.987 122.820 -0.425 0.000 2.386 164 A HA 0.801 5.121 4.320 0.000 0.000 0.311 164 A C -1.653 175.627 177.584 -0.507 0.000 1.068 164 A CA -0.704 51.133 52.037 -0.333 0.000 0.743 164 A CB 1.747 20.677 19.000 -0.117 0.000 1.258 164 A HN 0.351 nan 8.150 nan 0.000 0.429 165 V N 4.682 124.375 119.914 -0.369 0.000 2.558 165 V HA 0.207 4.327 4.120 0.000 0.000 0.261 165 V C -1.996 173.999 176.094 -0.166 0.000 0.958 165 V CA -0.797 61.321 62.300 -0.304 0.000 0.852 165 V CB 1.243 32.840 31.823 -0.377 0.000 1.067 165 V HN 0.756 nan 8.190 nan 0.000 0.468 166 P HA -0.216 nan 4.420 nan 0.000 0.219 166 P C 1.750 178.984 177.300 -0.110 0.000 1.161 166 P CA 2.154 65.208 63.100 -0.076 0.000 0.909 166 P CB 0.185 31.875 31.700 -0.017 0.000 0.793 167 S N -1.234 114.407 115.700 -0.099 0.000 2.442 167 S HA -0.094 4.376 4.470 0.000 0.000 0.236 167 S C 1.745 176.209 174.600 -0.228 0.000 1.007 167 S CA 1.054 59.164 58.200 -0.150 0.000 0.965 167 S CB -0.920 62.190 63.200 -0.149 0.000 0.773 167 S HN 0.146 nan 8.310 nan 0.000 0.504 168 L N 0.340 121.437 121.223 -0.211 0.000 2.590 168 L HA 0.319 4.659 4.340 0.000 0.000 0.227 168 L C 1.325 178.109 176.870 -0.143 0.000 1.099 168 L CA 0.262 54.988 54.840 -0.189 0.000 0.872 168 L CB -0.081 41.881 42.059 -0.162 0.000 1.088 168 L HN 0.492 nan 8.230 nan 0.000 0.479 169 G N 1.519 110.231 108.800 -0.148 0.000 2.303 169 G HA2 -0.219 3.741 3.960 0.000 0.000 0.260 169 G HA3 -0.219 3.741 3.960 0.000 0.000 0.260 169 G C -0.425 174.426 174.900 -0.082 0.000 1.106 169 G CA -0.210 44.809 45.100 -0.135 0.000 0.900 169 G HN 0.188 nan 8.290 nan 0.000 0.495 170 L N -0.958 120.221 121.223 -0.073 0.000 2.381 170 L HA 0.888 5.228 4.340 0.000 0.000 0.268 170 L C 0.021 176.879 176.870 -0.021 0.000 0.997 170 L CA -1.084 53.743 54.840 -0.021 0.000 0.818 170 L CB 2.674 44.756 42.059 0.039 0.000 1.310 170 L HN 0.166 nan 8.230 nan 0.000 0.416 171 K N 1.407 121.826 120.400 0.031 0.000 2.606 171 K HA 0.545 4.865 4.320 0.000 0.000 0.259 171 K C -1.767 174.886 176.600 0.088 0.000 1.001 171 K CA -0.225 56.094 56.287 0.052 0.000 0.881 171 K CB 2.089 34.610 32.500 0.035 0.000 1.288 171 K HN 0.685 nan 8.250 nan 0.000 0.452 172 T N 2.470 117.110 114.554 0.143 0.000 2.971 172 T HA 0.260 4.610 4.350 0.000 0.000 0.304 172 T C -1.418 173.381 174.700 0.164 0.000 1.038 172 T CA -0.798 61.379 62.100 0.128 0.000 1.007 172 T CB 1.412 70.352 68.868 0.121 0.000 1.055 172 T HN 0.429 nan 8.240 nan 0.000 0.451 173 D N 2.156 122.628 120.400 0.120 0.000 2.345 173 D HA 0.484 5.124 4.640 0.000 0.000 0.247 173 D C -0.077 176.307 176.300 0.140 0.000 1.108 173 D CA -0.258 53.823 54.000 0.135 0.000 0.894 173 D CB 0.961 41.807 40.800 0.077 0.000 1.203 173 D HN 0.641 nan 8.370 nan 0.000 0.430 174 A N 2.770 125.705 122.820 0.191 0.000 2.621 174 A HA 0.442 4.762 4.320 0.000 0.000 0.329 174 A C -0.230 177.396 177.584 0.071 0.000 1.458 174 A CA -0.501 51.637 52.037 0.169 0.000 1.052 174 A CB -0.577 18.605 19.000 0.303 0.000 1.142 174 A HN 0.464 nan 8.150 nan 0.000 0.523 175 I N 4.412 124.997 120.570 0.025 0.000 2.354 175 I HA 0.326 4.496 4.170 0.000 0.000 0.292 175 I C -2.125 173.971 176.117 -0.035 0.000 0.989 175 I CA -2.297 58.995 61.300 -0.014 0.000 1.188 175 I CB 1.961 39.952 38.000 -0.015 0.000 1.342 175 I HN 0.360 nan 8.210 nan 0.000 0.457 176 P HA 0.074 nan 4.420 nan 0.000 0.264 176 P C 0.877 178.145 177.300 -0.053 0.000 1.193 176 P CA 0.601 63.660 63.100 -0.068 0.000 0.763 176 P CB 0.738 32.389 31.700 -0.080 0.000 0.810 177 G N 2.094 110.864 108.800 -0.051 0.000 2.175 177 G HA2 -0.236 3.724 3.960 0.000 0.000 0.244 177 G HA3 -0.236 3.724 3.960 0.000 0.000 0.244 177 G C 0.258 175.137 174.900 -0.035 0.000 0.982 177 G CA -0.156 44.920 45.100 -0.040 0.000 0.641 177 G HN 0.728 nan 8.290 nan 0.000 0.527 178 R N -0.614 119.864 120.500 -0.036 0.000 2.807 178 R HA 0.746 5.086 4.340 0.000 0.000 0.276 178 R C -1.557 174.723 176.300 -0.033 0.000 0.979 178 R CA -1.017 55.065 56.100 -0.030 0.000 0.928 178 R CB 1.290 31.576 30.300 -0.024 0.000 1.191 178 R HN 0.278 nan 8.270 nan 0.000 0.471 179 L N 3.785 124.988 121.223 -0.033 0.000 2.366 179 L HA 0.412 4.752 4.340 0.000 0.000 0.266 179 L C -1.324 175.523 176.870 -0.038 0.000 1.010 179 L CA -0.362 54.453 54.840 -0.041 0.000 0.879 179 L CB 1.174 43.206 42.059 -0.045 0.000 1.228 179 L HN 0.519 nan 8.230 nan 0.000 0.439 180 N N 3.887 122.566 118.700 -0.035 0.000 2.434 180 N HA 0.222 4.962 4.740 0.000 0.000 0.272 180 N C -0.799 174.683 175.510 -0.046 0.000 1.040 180 N CA -0.179 52.854 53.050 -0.029 0.000 0.956 180 N CB 1.799 40.282 38.487 -0.006 0.000 1.108 180 N HN 0.618 nan 8.380 nan 0.000 0.481 181 Q N 1.012 120.786 119.800 -0.043 0.000 2.226 181 Q HA 0.495 4.835 4.340 0.000 0.000 0.256 181 Q C -1.014 174.961 176.000 -0.042 0.000 0.962 181 Q CA -0.368 55.402 55.803 -0.054 0.000 0.887 181 Q CB 1.289 29.997 28.738 -0.050 0.000 1.282 181 Q HN 0.546 nan 8.270 nan 0.000 0.449 182 T N 0.982 115.507 114.554 -0.048 0.000 2.957 182 T HA 0.326 4.676 4.350 0.000 0.000 0.336 182 T C -1.373 173.306 174.700 -0.035 0.000 1.462 182 T CA -0.353 61.731 62.100 -0.026 0.000 1.073 182 T CB 1.560 70.434 68.868 0.011 0.000 1.319 182 T HN 0.746 nan 8.240 nan 0.000 0.485 183 T N 3.095 117.634 114.554 -0.025 0.000 2.859 183 T HA 0.752 5.102 4.350 0.000 0.000 0.281 183 T C -0.484 174.208 174.700 -0.014 0.000 1.005 183 T CA -0.736 61.347 62.100 -0.028 0.000 1.025 183 T CB 1.047 69.898 68.868 -0.029 0.000 0.977 183 T HN 0.613 nan 8.240 nan 0.000 0.458 184 L N 3.990 125.203 121.223 -0.018 0.000 2.333 184 L HA 0.827 5.167 4.340 0.000 0.000 0.269 184 L C -0.862 175.994 176.870 -0.023 0.000 1.010 184 L CA -1.075 53.761 54.840 -0.005 0.000 0.818 184 L CB 1.929 43.997 42.059 0.015 0.000 1.306 184 L HN 0.789 nan 8.230 nan 0.000 0.430 185 M N 4.208 123.791 119.600 -0.028 0.000 2.480 185 M HA 0.110 4.590 4.480 0.000 0.000 0.186 185 M C -1.687 174.589 176.300 -0.040 0.000 0.948 185 M CA -0.104 55.178 55.300 -0.030 0.000 0.857 185 M CB 1.150 33.735 32.600 -0.026 0.000 2.723 185 M HN 0.558 nan 8.290 nan 0.000 0.410 186 S N 1.651 117.332 115.700 -0.030 0.000 2.513 186 S HA 0.450 4.920 4.470 0.000 0.000 0.276 186 S C 0.842 175.433 174.600 -0.015 0.000 1.254 186 S CA 0.035 58.211 58.200 -0.039 0.000 1.053 186 S CB 0.986 64.197 63.200 0.019 0.000 0.958 186 S HN 0.688 nan 8.310 nan 0.000 0.491 187 S N 3.975 119.657 115.700 -0.030 0.000 2.603 187 S HA 0.246 4.716 4.470 0.000 0.000 0.220 187 S C 0.379 174.992 174.600 0.022 0.000 0.967 187 S CA 0.161 58.356 58.200 -0.008 0.000 0.920 187 S CB -0.104 63.084 63.200 -0.020 0.000 0.773 187 S HN 0.702 nan 8.310 nan 0.000 0.529 188 R N 0.635 121.169 120.500 0.056 0.000 2.764 188 R HA 0.404 4.744 4.340 0.000 0.000 0.270 188 R C -3.148 173.249 176.300 0.161 0.000 1.014 188 R CA -1.961 54.200 56.100 0.103 0.000 0.904 188 R CB 1.301 31.680 30.300 0.131 0.000 1.236 188 R HN -0.018 nan 8.270 nan 0.000 0.466 189 P HA 0.472 nan 4.420 nan 0.000 0.282 189 P C -0.339 176.927 177.300 -0.055 0.000 1.259 189 P CA -0.085 63.029 63.100 0.023 0.000 0.826 189 P CB 1.778 33.461 31.700 -0.029 0.000 1.064 190 G N 0.139 108.810 108.800 -0.215 0.000 2.340 190 G HA2 0.160 4.120 3.960 0.000 0.000 0.282 190 G HA3 0.160 4.120 3.960 0.000 0.000 0.282 190 G C -2.003 172.485 174.900 -0.686 0.000 1.312 190 G CA -0.852 43.976 45.100 -0.454 0.000 0.942 190 G HN 0.472 nan 8.290 nan 0.000 0.495 191 L N 0.429 121.202 121.223 -0.750 0.000 2.296 191 L HA 0.633 4.973 4.340 0.000 0.000 0.286 191 L C -0.999 175.412 176.870 -0.764 0.000 1.023 191 L CA -0.695 53.769 54.840 -0.627 0.000 0.812 191 L CB 1.451 43.318 42.059 -0.320 0.000 1.223 191 L HN 0.588 nan 8.230 nan 0.000 0.421 192 Y N 2.297 122.473 120.300 -0.207 0.000 2.329 192 Y HA 0.424 4.974 4.550 0.000 0.000 0.328 192 Y C -0.599 175.194 175.900 -0.179 0.000 0.992 192 Y CA -0.866 57.181 58.100 -0.087 0.000 1.151 192 Y CB 1.480 39.898 38.460 -0.069 0.000 1.150 192 Y HN 0.369 nan 8.280 nan 0.000 0.450 193 Y N 1.212 121.567 120.300 0.091 0.000 2.403 193 Y HA 0.837 5.387 4.550 0.000 0.000 0.323 193 Y C 0.755 176.616 175.900 -0.065 0.000 1.226 193 Y CA -0.986 57.116 58.100 0.003 0.000 1.235 193 Y CB 1.994 40.467 38.460 0.021 0.000 1.248 193 Y HN 0.670 nan 8.280 nan 0.000 0.489 194 G N 0.417 109.254 108.800 0.060 0.000 2.649 194 G HA2 0.602 4.562 3.960 0.000 0.000 0.290 194 G HA3 0.602 4.562 3.960 0.000 0.000 0.290 194 G C -2.109 172.776 174.900 -0.024 0.000 1.426 194 G CA -0.905 44.148 45.100 -0.079 0.000 0.794 194 G HN 0.488 nan 8.290 nan 0.000 0.483 195 Q N -1.108 118.678 119.800 -0.023 0.000 2.421 195 Q HA 0.421 4.761 4.340 0.000 0.000 0.280 195 Q C -0.697 175.373 176.000 0.116 0.000 1.085 195 Q CA -0.733 55.108 55.803 0.062 0.000 0.807 195 Q CB 3.055 31.810 28.738 0.027 0.000 1.405 195 Q HN 0.753 nan 8.270 nan 0.000 0.419 196 C N 1.622 121.068 119.300 0.243 0.000 2.601 196 C HA 0.085 4.545 4.460 0.000 0.000 0.405 196 C C 0.520 175.682 174.990 0.286 0.000 1.441 196 C CA 0.248 59.493 59.018 0.379 0.000 1.555 196 C CB -1.128 26.842 27.740 0.383 0.000 2.450 196 C HN 0.688 nan 8.230 nan 0.000 0.614 197 S N 4.180 120.060 115.700 0.299 0.000 2.704 197 S HA 0.313 4.783 4.470 0.000 0.000 0.241 197 S C -0.391 174.349 174.600 0.233 0.000 1.264 197 S CA 0.006 58.352 58.200 0.244 0.000 1.236 197 S CB -0.478 62.808 63.200 0.144 0.000 0.928 197 S HN 0.876 nan 8.310 nan 0.000 0.492 198 E N 1.089 121.458 120.200 0.283 0.000 2.647 198 E HA 0.196 4.546 4.350 0.000 0.000 0.320 198 E C -0.840 175.620 176.600 -0.234 0.000 0.951 198 E CA -0.315 56.105 56.400 0.033 0.000 0.809 198 E CB 0.630 30.345 29.700 0.026 0.000 1.295 198 E HN 0.259 nan 8.360 nan 0.000 0.407 199 I N 4.838 125.068 120.570 -0.566 0.000 2.919 199 I HA -0.127 4.043 4.170 0.000 0.000 0.299 199 I C 0.582 176.458 176.117 -0.401 0.000 1.221 199 I CA 0.940 61.732 61.300 -0.848 0.000 1.424 199 I CB 0.149 37.871 38.000 -0.463 0.000 1.358 199 I HN 0.882 nan 8.210 nan 0.000 0.551 200 C N 4.555 123.718 119.300 -0.229 0.000 3.512 200 C HA 0.742 5.202 4.460 0.000 0.000 0.276 200 C C 0.593 175.732 174.990 0.249 0.000 1.592 200 C CA 0.023 58.985 59.018 -0.092 0.000 1.803 200 C CB -0.942 26.710 27.740 -0.146 0.000 2.996 200 C HN 1.152 nan 8.230 nan 0.000 0.590 201 G N 1.167 110.128 108.800 0.269 0.000 2.362 201 G HA2 0.070 4.030 3.960 0.000 0.000 0.517 201 G HA3 0.070 4.030 3.960 0.000 0.000 0.517 201 G C 0.478 175.506 174.900 0.213 0.000 1.256 201 G CA -0.053 45.290 45.100 0.405 0.000 1.027 201 G HN 0.439 nan 8.290 nan 0.000 0.491 202 S N 0.282 115.986 115.700 0.006 0.000 2.409 202 S HA -0.203 4.267 4.470 0.000 0.000 0.237 202 S C 1.473 175.707 174.600 -0.609 0.000 1.060 202 S CA 2.002 59.968 58.200 -0.390 0.000 1.052 202 S CB -0.226 62.665 63.200 -0.516 0.000 0.871 202 S HN 0.626 nan 8.310 nan 0.000 0.465 203 N N -0.130 117.820 118.700 -1.251 0.000 2.338 203 N HA 0.119 4.859 4.740 0.000 0.000 0.251 203 N C 0.726 176.054 175.510 -0.303 0.000 1.199 203 N CA 0.010 52.639 53.050 -0.702 0.000 0.879 203 N CB 0.333 38.450 38.487 -0.616 0.000 1.159 203 N HN 0.497 nan 8.380 nan 0.000 0.514 204 H N 1.230 120.167 119.070 -0.223 0.000 2.394 204 H HA -0.055 4.501 4.556 0.000 0.000 0.297 204 H C 1.280 176.522 175.328 -0.144 0.000 1.113 204 H CA 2.074 58.114 56.048 -0.013 0.000 1.277 204 H CB 0.175 29.938 29.762 0.002 0.000 1.370 204 H HN -0.008 nan 8.280 nan 0.000 0.506 205 S N -0.767 114.524 115.700 -0.681 0.000 2.522 205 S HA 0.037 4.507 4.470 0.000 0.000 0.227 205 S C 0.053 174.245 174.600 -0.681 0.000 0.986 205 S CA 0.382 58.051 58.200 -0.885 0.000 0.929 205 S CB 0.027 62.511 63.200 -1.193 0.000 0.769 205 S HN 0.424 nan 8.310 nan 0.000 0.529 206 F N 2.332 122.256 119.950 -0.043 0.000 2.471 206 F HA 0.466 4.993 4.527 0.000 0.000 0.318 206 F C 0.158 176.022 175.800 0.107 0.000 1.308 206 F CA -0.740 57.278 58.000 0.029 0.000 1.162 206 F CB 0.084 39.087 39.000 0.006 0.000 1.383 206 F HN 0.057 nan 8.300 nan 0.000 0.552 207 M N 0.604 120.369 119.600 0.275 0.000 4.463 207 M HA 0.345 4.825 4.480 0.000 0.000 0.523 207 M C -3.383 173.168 176.300 0.417 0.000 2.065 207 M CA -1.255 54.218 55.300 0.290 0.000 0.509 207 M CB 0.733 33.426 32.600 0.154 0.000 2.446 207 M HN -0.183 nan 8.290 nan 0.000 0.576 208 P HA 0.431 nan 4.420 nan 0.000 0.275 208 P C -0.687 176.813 177.300 0.334 0.000 1.270 208 P CA -0.005 63.289 63.100 0.324 0.000 0.791 208 P CB 1.352 33.219 31.700 0.279 0.000 1.089 209 I N -0.601 120.046 120.570 0.127 0.000 2.512 209 I HA 0.232 4.402 4.170 0.000 0.000 0.287 209 I C -0.652 175.424 176.117 -0.068 0.000 1.069 209 I CA -0.855 60.427 61.300 -0.031 0.000 1.056 209 I CB 2.167 39.887 38.000 -0.467 0.000 1.229 209 I HN -0.031 nan 8.210 nan 0.000 0.429 210 V N 6.808 126.678 119.914 -0.074 0.000 2.495 210 V HA 0.535 4.655 4.120 0.000 0.000 0.298 210 V C -0.234 175.731 176.094 -0.216 0.000 1.031 210 V CA -0.647 61.474 62.300 -0.298 0.000 0.871 210 V CB 1.976 33.571 31.823 -0.379 0.000 0.988 210 V HN 0.451 nan 8.190 nan 0.000 0.432 211 L N 3.469 124.551 121.223 -0.235 0.000 2.333 211 L HA 0.605 4.945 4.340 0.000 0.000 0.280 211 L C -0.124 176.631 176.870 -0.191 0.000 1.004 211 L CA -0.363 54.402 54.840 -0.125 0.000 0.820 211 L CB 2.183 44.253 42.059 0.018 0.000 1.247 211 L HN 0.706 nan 8.230 nan 0.000 0.416 212 E N 3.886 123.967 120.200 -0.199 0.000 2.073 212 E HA 0.295 4.645 4.350 0.000 0.000 0.269 212 E C -1.177 175.325 176.600 -0.164 0.000 0.917 212 E CA -0.687 55.573 56.400 -0.234 0.000 0.757 212 E CB 1.036 30.561 29.700 -0.293 0.000 1.111 212 E HN 0.356 nan 8.360 nan 0.000 0.410 213 L N 6.551 127.695 121.223 -0.131 0.000 2.288 213 L HA 0.278 4.618 4.340 0.000 0.000 0.283 213 L C 0.040 176.871 176.870 -0.064 0.000 1.072 213 L CA -0.343 54.468 54.840 -0.048 0.000 0.862 213 L CB 0.348 42.449 42.059 0.071 0.000 1.245 213 L HN 0.402 nan 8.230 nan 0.000 0.432 214 V N 2.861 122.750 119.914 -0.041 0.000 3.177 214 V HA 0.757 4.877 4.120 0.000 0.000 0.319 214 V C -2.575 173.555 176.094 0.059 0.000 1.125 214 V CA -2.600 59.677 62.300 -0.038 0.000 1.029 214 V CB 1.741 33.550 31.823 -0.024 0.000 1.119 214 V HN 0.401 nan 8.190 nan 0.000 0.452 215 P HA 0.249 nan 4.420 nan 0.000 0.274 215 P C 0.632 178.096 177.300 0.274 0.000 1.231 215 P CA -0.400 62.810 63.100 0.184 0.000 0.790 215 P CB 0.722 32.566 31.700 0.240 0.000 0.951 216 L N 3.156 124.511 121.223 0.220 0.000 2.010 216 L HA -0.273 4.067 4.340 0.000 0.000 0.219 216 L C 1.897 178.944 176.870 0.296 0.000 1.077 216 L CA 2.193 57.192 54.840 0.265 0.000 0.773 216 L CB -1.137 41.034 42.059 0.186 0.000 0.892 216 L HN 0.258 nan 8.230 nan 0.000 0.436 217 K N -0.636 119.884 120.400 0.200 0.000 2.032 217 K HA -0.261 4.059 4.320 0.000 0.000 0.218 217 K C 2.185 178.828 176.600 0.071 0.000 1.054 217 K CA 2.532 58.868 56.287 0.081 0.000 0.941 217 K CB -1.106 31.384 32.500 -0.017 0.000 0.720 217 K HN 0.509 nan 8.250 nan 0.000 0.449 218 Y N -0.324 120.041 120.300 0.107 0.000 2.274 218 Y HA -0.214 4.336 4.550 0.000 0.000 0.290 218 Y C 2.230 178.230 175.900 0.165 0.000 1.145 218 Y CA 1.227 59.392 58.100 0.107 0.000 1.203 218 Y CB -0.460 38.056 38.460 0.093 0.000 0.984 218 Y HN 0.080 nan 8.280 nan 0.000 0.533 219 F N 1.384 121.501 119.950 0.278 0.000 2.095 219 F HA -0.226 4.301 4.527 0.000 0.000 0.298 219 F C 1.981 177.942 175.800 0.268 0.000 1.104 219 F CA 1.863 60.026 58.000 0.272 0.000 1.232 219 F CB -0.584 38.546 39.000 0.216 0.000 0.987 219 F HN 0.043 nan 8.300 nan 0.000 0.475 220 E N 0.268 120.381 120.200 -0.145 0.000 2.058 220 E HA -0.233 4.117 4.350 0.000 0.000 0.194 220 E C 2.233 178.673 176.600 -0.266 0.000 0.997 220 E CA 1.672 57.896 56.400 -0.294 0.000 0.801 220 E CB -0.195 29.448 29.700 -0.095 0.000 0.746 220 E HN 0.415 nan 8.360 nan 0.000 0.450 221 K N -0.115 120.206 120.400 -0.130 0.000 2.063 221 K HA -0.205 4.115 4.320 0.000 0.000 0.208 221 K C 1.903 178.426 176.600 -0.128 0.000 1.048 221 K CA 1.443 57.661 56.287 -0.116 0.000 0.928 221 K CB -0.297 32.155 32.500 -0.080 0.000 0.713 221 K HN 0.249 nan 8.250 nan 0.000 0.442 222 W N 1.997 123.174 121.300 -0.204 0.000 2.358 222 W HA -0.211 4.449 4.660 0.000 0.000 0.303 222 W C 2.046 178.378 176.519 -0.310 0.000 1.208 222 W CA 1.900 59.122 57.345 -0.205 0.000 1.274 222 W CB -0.319 29.062 29.460 -0.131 0.000 1.138 222 W HN -0.070 nan 8.180 nan 0.000 0.515 223 S N 0.907 116.187 115.700 -0.699 0.000 2.353 223 S HA -0.253 4.217 4.470 0.000 0.000 0.222 223 S C 2.101 176.333 174.600 -0.614 0.000 1.035 223 S CA 1.861 59.548 58.200 -0.856 0.000 1.025 223 S CB -1.394 61.356 63.200 -0.749 0.000 0.902 223 S HN 0.436 nan 8.310 nan 0.000 0.440 224 A N 2.218 124.785 122.820 -0.423 0.000 1.865 224 A HA -0.171 4.149 4.320 0.000 0.000 0.217 224 A C 2.453 179.855 177.584 -0.302 0.000 1.191 224 A CA 2.429 54.291 52.037 -0.292 0.000 0.623 224 A CB -1.294 17.576 19.000 -0.216 0.000 0.826 224 A HN 0.662 nan 8.150 nan 0.000 0.444 225 S N -1.299 114.199 115.700 -0.337 0.000 2.399 225 S HA -0.178 4.292 4.470 0.000 0.000 0.231 225 S C 1.807 176.186 174.600 -0.368 0.000 1.022 225 S CA 1.896 59.919 58.200 -0.296 0.000 0.983 225 S CB -0.444 62.606 63.200 -0.249 0.000 0.803 225 S HN 0.347 nan 8.310 nan 0.000 0.480 226 M N 1.208 120.450 119.600 -0.598 0.000 2.557 226 M HA 0.358 4.838 4.480 0.000 0.000 0.259 226 M C 0.565 176.650 176.300 -0.359 0.000 1.086 226 M CA 0.276 55.206 55.300 -0.617 0.000 1.096 226 M CB -0.764 31.159 32.600 -1.130 0.000 1.424 226 M HN 0.337 nan 8.290 nan 0.000 0.488 227 L N 0.000 121.053 121.223 -0.283 0.000 2.949 227 L HA 0.000 4.340 4.340 0.000 0.000 0.249 227 L CA 0.000 54.745 54.840 -0.159 0.000 0.813 227 L CB 0.000 41.982 42.059 -0.129 0.000 0.961 227 L HN 0.000 nan 8.230 nan 0.000 0.502