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 1de4_1_G DATA FIRST_RESID 4 DATA SEQUENCE RSHSLHYLFM GASEQDLGLS LFEALGYVDD QLFVFYDHES RRVEPRTPWV DATA SEQUENCE SSRISSQMWL QLSQSLKGWD HMFTVDFWTI MENHNHSKES HTLQVILGcE DATA SEQUENCE MQEDNSTEGY WKYGYDGQDH LEFCPDTLDW RAAEPRAWPT KLEWERHKIR DATA SEQUENCE ARQNRAYLER DcPAQLQQLL ELGRGVLDQQ VPPLVKVTHH VTSSVTTLRc DATA SEQUENCE RALNYYPQNI TMKWLKDKQP MDAKEFEPKD VLPNGDGTYQ GWITLAVPPG DATA SEQUENCE EEQRYTcQVE HPGLDQPLIV IW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.117 176.300 -0.306 0.000 0.893 4 R CA 0.000 55.991 56.100 -0.181 0.000 0.921 4 R CB 0.000 30.209 30.300 -0.152 0.000 0.687 5 S N 2.817 118.347 115.700 -0.282 0.000 2.475 5 S HA 0.671 5.141 4.470 -0.000 0.000 0.298 5 S C -0.174 174.232 174.600 -0.323 0.000 1.119 5 S CA -0.715 57.325 58.200 -0.268 0.000 1.085 5 S CB 1.588 64.724 63.200 -0.108 0.000 1.028 5 S HN 0.614 nan 8.310 nan 0.000 0.489 6 H N 1.187 120.276 119.070 0.032 0.000 2.559 6 H HA 0.782 5.338 4.556 -0.000 0.000 0.343 6 H C 0.145 175.521 175.328 0.080 0.000 1.209 6 H CA -0.520 55.558 56.048 0.050 0.000 1.287 6 H CB 1.762 31.553 29.762 0.049 0.000 1.650 6 H HN 0.882 nan 8.280 nan 0.000 0.567 7 S N 1.015 116.868 115.700 0.256 0.000 2.541 7 S HA 0.493 4.963 4.470 -0.000 0.000 0.271 7 S C -1.610 173.167 174.600 0.296 0.000 1.133 7 S CA -0.893 57.454 58.200 0.245 0.000 0.876 7 S CB 1.998 65.325 63.200 0.210 0.000 1.105 7 S HN 0.389 nan 8.310 nan 0.000 0.470 8 L N 3.115 124.515 121.223 0.294 0.000 2.410 8 L HA 0.806 5.146 4.340 -0.000 0.000 0.270 8 L C -1.175 175.861 176.870 0.276 0.000 0.983 8 L CA -0.031 54.965 54.840 0.260 0.000 0.822 8 L CB 1.808 43.992 42.059 0.208 0.000 1.285 8 L HN 1.084 nan 8.230 nan 0.000 0.409 9 H N 2.326 121.388 119.070 -0.013 0.000 3.079 9 H HA 0.425 4.981 4.556 -0.000 0.000 0.356 9 H C -2.047 173.140 175.328 -0.234 0.000 1.221 9 H CA -0.683 55.341 56.048 -0.040 0.000 1.185 9 H CB 0.588 30.444 29.762 0.157 0.000 1.882 9 H HN 0.547 nan 8.280 nan 0.000 0.543 10 Y N 1.078 121.340 120.300 -0.065 0.000 2.446 10 Y HA 0.538 5.088 4.550 -0.000 0.000 0.338 10 Y C -0.387 175.378 175.900 -0.225 0.000 1.055 10 Y CA -1.027 56.912 58.100 -0.268 0.000 1.101 10 Y CB 1.887 40.105 38.460 -0.402 0.000 1.221 10 Y HN 0.405 nan 8.280 nan 0.000 0.460 11 L N 3.027 124.106 121.223 -0.240 0.000 2.365 11 L HA 0.573 4.913 4.340 -0.000 0.000 0.273 11 L C -1.348 175.273 176.870 -0.415 0.000 1.000 11 L CA -0.559 54.203 54.840 -0.129 0.000 0.819 11 L CB 1.072 43.164 42.059 0.056 0.000 1.284 11 L HN 0.406 nan 8.230 nan 0.000 0.418 12 F N 3.598 123.515 119.950 -0.054 0.000 2.551 12 F HA 0.805 5.332 4.527 -0.000 0.000 0.316 12 F C -0.121 175.748 175.800 0.116 0.000 1.089 12 F CA -0.772 57.261 58.000 0.055 0.000 0.915 12 F CB 1.957 40.922 39.000 -0.058 0.000 1.186 12 F HN 0.284 nan 8.300 nan 0.000 0.456 13 M N 1.649 121.461 119.600 0.353 0.000 2.277 13 M HA 0.837 5.317 4.480 -0.000 0.000 0.282 13 M C -0.833 175.393 176.300 -0.123 0.000 1.074 13 M CA -0.606 54.753 55.300 0.099 0.000 0.954 13 M CB 2.054 34.672 32.600 0.030 0.000 1.672 13 M HN 0.648 nan 8.290 nan 0.000 0.471 14 G N 1.565 110.054 108.800 -0.518 0.000 2.619 14 G HA2 0.911 4.871 3.960 -0.000 0.000 0.296 14 G HA3 0.911 4.871 3.960 -0.000 0.000 0.296 14 G C -2.014 172.689 174.900 -0.328 0.000 1.334 14 G CA -0.828 43.840 45.100 -0.720 0.000 0.934 14 G HN 1.026 nan 8.290 nan 0.000 0.476 15 A N 0.130 122.945 122.820 -0.008 0.000 2.386 15 A HA 0.767 5.087 4.320 -0.000 0.000 0.311 15 A C 1.007 178.776 177.584 0.308 0.000 1.068 15 A CA 0.312 52.450 52.037 0.168 0.000 0.743 15 A CB 1.583 20.619 19.000 0.059 0.000 1.258 15 A HN 1.615 nan 8.150 nan 0.000 0.429 16 S N 0.982 116.874 115.700 0.321 0.000 2.341 16 S HA -0.134 4.336 4.470 -0.000 0.000 0.204 16 S C 1.598 176.255 174.600 0.095 0.000 1.038 16 S CA 1.279 59.546 58.200 0.113 0.000 1.013 16 S CB -1.004 62.211 63.200 0.025 0.000 0.994 16 S HN 0.853 nan 8.310 nan 0.000 0.430 17 E N 1.649 121.895 120.200 0.075 0.000 2.136 17 E HA -0.254 4.096 4.350 -0.000 0.000 0.208 17 E C 0.250 176.885 176.600 0.059 0.000 1.035 17 E CA 1.521 57.953 56.400 0.054 0.000 0.838 17 E CB -0.313 29.404 29.700 0.028 0.000 0.748 17 E HN 0.732 nan 8.360 nan 0.000 0.459 18 Q N 1.486 121.326 119.800 0.068 0.000 2.296 18 Q HA 0.247 4.587 4.340 -0.000 0.000 0.262 18 Q C -0.340 175.725 176.000 0.108 0.000 0.981 18 Q CA 0.252 56.100 55.803 0.074 0.000 0.905 18 Q CB 1.765 30.540 28.738 0.061 0.000 1.186 18 Q HN 0.147 nan 8.270 nan 0.000 0.399 19 D N 0.647 121.102 120.400 0.092 0.000 3.087 19 D HA -0.024 4.616 4.640 -0.000 0.000 0.308 19 D C -0.883 175.453 176.300 0.061 0.000 1.218 19 D CA -0.565 53.487 54.000 0.087 0.000 0.696 19 D CB -0.008 40.842 40.800 0.083 0.000 1.295 19 D HN 0.436 nan 8.370 nan 0.000 0.467 20 L N 0.092 121.345 121.223 0.049 0.000 3.888 20 L HA 0.379 4.719 4.340 -0.000 0.000 0.369 20 L C -0.038 176.858 176.870 0.043 0.000 1.200 20 L CA 1.233 56.098 54.840 0.042 0.000 1.268 20 L CB 0.767 42.847 42.059 0.035 0.000 1.573 20 L HN 0.618 nan 8.230 nan 0.000 0.632 21 G N 1.612 110.440 108.800 0.046 0.000 4.101 21 G HA2 0.434 4.394 3.960 -0.000 0.000 0.262 21 G HA3 0.434 4.394 3.960 -0.000 0.000 0.262 21 G C 0.014 174.958 174.900 0.073 0.000 1.181 21 G CA 0.188 45.321 45.100 0.054 0.000 0.640 21 G HN 0.297 nan 8.290 nan 0.000 0.467 22 L N -1.292 120.010 121.223 0.131 0.000 0.858 22 L HA -0.160 4.180 4.340 -0.000 0.000 0.360 22 L C 0.344 177.259 176.870 0.075 0.000 1.107 22 L CA 0.534 55.492 54.840 0.197 0.000 1.217 22 L CB -1.142 41.063 42.059 0.244 0.000 0.131 22 L HN 1.980 nan 8.230 nan 0.000 0.169 23 S N -0.327 115.372 115.700 -0.001 0.000 3.388 23 S HA -0.107 4.363 4.470 -0.000 0.000 0.569 23 S C 0.134 174.779 174.600 0.076 0.000 0.676 23 S CA 0.620 58.841 58.200 0.035 0.000 1.373 23 S CB -0.982 62.276 63.200 0.096 0.000 1.106 23 S HN 0.809 nan 8.310 nan 0.000 0.833 24 L N 4.299 125.647 121.223 0.208 0.000 2.728 24 L HA 0.441 4.781 4.340 -0.000 0.000 0.238 24 L C 0.101 177.003 176.870 0.053 0.000 1.143 24 L CA -0.244 54.642 54.840 0.076 0.000 0.937 24 L CB 0.160 42.251 42.059 0.052 0.000 1.225 24 L HN 0.500 nan 8.230 nan 0.000 0.507 25 F N -0.029 120.049 119.950 0.212 0.000 2.470 25 F HA 0.480 5.007 4.527 -0.000 0.000 0.329 25 F C 0.510 176.485 175.800 0.291 0.000 1.072 25 F CA -1.019 57.176 58.000 0.324 0.000 0.989 25 F CB 1.201 40.450 39.000 0.416 0.000 1.193 25 F HN -0.156 nan 8.300 nan 0.000 0.481 26 E N 0.708 121.146 120.200 0.397 0.000 2.221 26 E HA 0.811 5.161 4.350 -0.000 0.000 0.268 26 E C -1.110 175.520 176.600 0.050 0.000 0.933 26 E CA -1.056 55.393 56.400 0.081 0.000 0.809 26 E CB 2.327 32.013 29.700 -0.024 0.000 1.190 26 E HN 0.689 nan 8.360 nan 0.000 0.406 27 A N 2.436 125.135 122.820 -0.201 0.000 2.515 27 A HA 0.768 5.088 4.320 -0.000 0.000 0.296 27 A C -1.521 175.810 177.584 -0.422 0.000 1.094 27 A CA -0.629 51.157 52.037 -0.419 0.000 0.718 27 A CB 1.037 19.636 19.000 -0.669 0.000 1.307 27 A HN 0.499 nan 8.150 nan 0.000 0.408 28 L N 0.848 121.826 121.223 -0.408 0.000 2.410 28 L HA 0.687 5.027 4.340 -0.000 0.000 0.270 28 L C 0.364 176.885 176.870 -0.583 0.000 0.983 28 L CA -0.677 53.932 54.840 -0.385 0.000 0.822 28 L CB 2.495 44.417 42.059 -0.228 0.000 1.285 28 L HN 0.874 nan 8.230 nan 0.000 0.409 29 G N 1.613 109.893 108.800 -0.868 0.000 2.417 29 G HA2 0.635 4.595 3.960 -0.000 0.000 0.320 29 G HA3 0.635 4.595 3.960 -0.000 0.000 0.320 29 G C -1.684 172.410 174.900 -1.343 0.000 1.204 29 G CA -0.187 44.159 45.100 -1.257 0.000 0.923 29 G HN 0.359 nan 8.290 nan 0.000 0.466 30 Y N 1.038 120.885 120.300 -0.756 0.000 2.391 30 Y HA 0.508 5.058 4.550 -0.000 0.000 0.341 30 Y C -0.191 175.762 175.900 0.089 0.000 0.965 30 Y CA -0.947 56.975 58.100 -0.296 0.000 1.067 30 Y CB 2.788 40.933 38.460 -0.525 0.000 1.199 30 Y HN 0.445 nan 8.280 nan 0.000 0.450 31 V N 4.328 124.572 119.914 0.550 0.000 2.409 31 V HA 0.403 4.523 4.120 -0.000 0.000 0.291 31 V C -0.544 175.756 176.094 0.344 0.000 1.020 31 V CA -0.608 61.936 62.300 0.406 0.000 0.848 31 V CB 1.028 33.040 31.823 0.316 0.000 0.990 31 V HN 0.923 nan 8.190 nan 0.000 0.430 32 D N 4.929 125.503 120.400 0.290 0.000 2.686 32 D HA -0.174 4.466 4.640 -0.000 0.000 0.235 32 D C 0.353 176.778 176.300 0.209 0.000 1.160 32 D CA 1.388 55.525 54.000 0.228 0.000 0.645 32 D CB -0.687 40.230 40.800 0.194 0.000 1.039 32 D HN 0.985 nan 8.370 nan 0.000 0.423 33 D N -0.688 119.874 120.400 0.269 0.000 2.751 33 D HA -0.226 4.414 4.640 -0.000 0.000 0.233 33 D C 0.028 176.505 176.300 0.296 0.000 1.149 33 D CA 0.896 55.019 54.000 0.205 0.000 0.682 33 D CB -0.471 40.345 40.800 0.027 0.000 1.068 33 D HN 0.511 nan 8.370 nan 0.000 0.429 34 Q N 0.409 120.473 119.800 0.440 0.000 2.394 34 Q HA 0.313 4.653 4.340 -0.000 0.000 0.261 34 Q C 0.023 176.305 176.000 0.470 0.000 1.023 34 Q CA -0.558 55.528 55.803 0.472 0.000 0.720 34 Q CB 1.657 30.673 28.738 0.465 0.000 1.241 34 Q HN 0.380 nan 8.270 nan 0.000 0.483 35 L N 5.056 126.474 121.223 0.325 0.000 2.615 35 L HA -0.069 4.271 4.340 -0.000 0.000 0.271 35 L C 0.215 177.107 176.870 0.036 0.000 1.183 35 L CA 0.628 55.362 54.840 -0.177 0.000 0.933 35 L CB -0.002 41.935 42.059 -0.202 0.000 1.199 35 L HN 0.657 nan 8.230 nan 0.000 0.487 36 F N 4.322 124.217 119.950 -0.092 0.000 2.784 36 F HA 0.461 4.988 4.527 -0.000 0.000 0.323 36 F C -0.378 175.422 175.800 0.001 0.000 1.085 36 F CA -0.431 57.550 58.000 -0.032 0.000 1.196 36 F CB 0.178 39.161 39.000 -0.029 0.000 1.053 36 F HN 0.147 nan 8.300 nan 0.000 0.578 37 V N 0.840 120.480 119.914 -0.457 0.000 3.120 37 V HA 0.631 4.751 4.120 -0.000 0.000 0.303 37 V C -2.396 173.625 176.094 -0.123 0.000 1.238 37 V CA -1.032 61.163 62.300 -0.175 0.000 1.008 37 V CB 2.454 34.108 31.823 -0.281 0.000 1.064 37 V HN 0.188 nan 8.190 nan 0.000 0.434 38 F N 6.384 126.279 119.950 -0.092 0.000 2.585 38 F HA 0.595 5.122 4.527 -0.000 0.000 0.319 38 F C -1.825 174.018 175.800 0.072 0.000 1.165 38 F CA -0.696 57.266 58.000 -0.064 0.000 0.949 38 F CB 1.632 40.594 39.000 -0.063 0.000 1.218 38 F HN 0.654 nan 8.300 nan 0.000 0.453 39 Y N 7.122 126.959 120.300 -0.772 0.000 2.434 39 Y HA 0.374 4.924 4.550 -0.000 0.000 0.341 39 Y C -0.371 175.079 175.900 -0.750 0.000 0.965 39 Y CA -1.208 56.585 58.100 -0.511 0.000 1.205 39 Y CB 0.111 38.392 38.460 -0.298 0.000 1.121 39 Y HN 0.701 nan 8.280 nan 0.000 0.507 40 D N 1.768 121.783 120.400 -0.642 0.000 2.432 40 D HA 0.117 4.757 4.640 -0.000 0.000 0.258 40 D C 0.450 176.554 176.300 -0.328 0.000 1.146 40 D CA 0.097 53.885 54.000 -0.353 0.000 1.015 40 D CB 0.655 41.563 40.800 0.180 0.000 1.107 40 D HN 0.596 nan 8.370 nan 0.000 0.529 41 H N -0.583 118.369 119.070 -0.197 0.000 2.276 41 H HA 0.154 4.710 4.556 -0.000 0.000 0.307 41 H C 0.029 175.302 175.328 -0.092 0.000 1.061 41 H CA 1.014 56.975 56.048 -0.145 0.000 1.336 41 H CB -0.212 29.522 29.762 -0.048 0.000 1.396 41 H HN 0.499 nan 8.280 nan 0.000 0.503 42 E N 0.751 121.012 120.200 0.102 0.000 2.324 42 E HA 0.181 4.531 4.350 -0.000 0.000 0.271 42 E C 0.097 176.712 176.600 0.025 0.000 1.028 42 E CA 0.539 56.971 56.400 0.053 0.000 0.890 42 E CB 0.521 30.262 29.700 0.068 0.000 1.004 42 E HN 0.460 nan 8.360 nan 0.000 0.431 43 S N 3.071 118.780 115.700 0.015 0.000 3.667 43 S HA -0.245 4.225 4.470 -0.000 0.000 0.405 43 S C -0.122 174.485 174.600 0.012 0.000 0.913 43 S CA -0.086 58.128 58.200 0.024 0.000 1.288 43 S CB -1.016 62.209 63.200 0.041 0.000 0.905 43 S HN 0.545 nan 8.310 nan 0.000 0.550 44 R N 1.581 122.068 120.500 -0.023 0.000 4.362 44 R HA -0.089 4.251 4.340 -0.000 0.000 0.180 44 R C 1.106 177.474 176.300 0.114 0.000 0.910 44 R CA 1.384 57.450 56.100 -0.056 0.000 0.949 44 R CB -1.303 29.017 30.300 0.034 0.000 1.007 44 R HN 0.952 nan 8.270 nan 0.000 0.402 45 R N -1.846 118.711 120.500 0.096 0.000 2.854 45 R HA 0.524 4.864 4.340 -0.000 0.000 0.271 45 R C -0.845 175.607 176.300 0.253 0.000 0.994 45 R CA -1.026 55.190 56.100 0.193 0.000 0.945 45 R CB 1.318 31.707 30.300 0.149 0.000 1.194 45 R HN -0.078 nan 8.270 nan 0.000 0.476 46 V N 2.437 122.513 119.914 0.271 0.000 2.304 46 V HA 0.184 4.304 4.120 -0.000 0.000 0.262 46 V C -0.158 176.219 176.094 0.472 0.000 1.061 46 V CA -0.397 62.062 62.300 0.266 0.000 0.872 46 V CB 0.303 32.133 31.823 0.012 0.000 1.077 46 V HN 0.728 nan 8.190 nan 0.000 0.480 47 E N 7.057 127.498 120.200 0.403 0.000 2.283 47 E HA 0.430 4.780 4.350 -0.000 0.000 0.271 47 E C -2.423 174.442 176.600 0.442 0.000 1.031 47 E CA -1.854 54.775 56.400 0.382 0.000 0.868 47 E CB 1.518 31.368 29.700 0.250 0.000 1.094 47 E HN 0.413 nan 8.360 nan 0.000 0.401 48 P HA 0.276 nan 4.420 nan 0.000 0.281 48 P C -0.863 176.508 177.300 0.118 0.000 1.264 48 P CA -0.656 62.595 63.100 0.251 0.000 0.824 48 P CB 1.029 32.670 31.700 -0.098 0.000 1.092 49 R N 0.103 120.660 120.500 0.095 0.000 2.574 49 R HA 0.544 4.884 4.340 -0.000 0.000 0.288 49 R C -0.790 175.541 176.300 0.051 0.000 1.004 49 R CA -0.270 55.857 56.100 0.046 0.000 0.895 49 R CB 1.043 31.356 30.300 0.022 0.000 1.191 49 R HN 0.654 nan 8.270 nan 0.000 0.444 50 T N 2.507 117.090 114.554 0.049 0.000 0.551 50 T HA -0.082 4.268 4.350 -0.000 0.000 0.773 50 T C -1.680 173.027 174.700 0.012 0.000 0.992 50 T CA -0.299 61.859 62.100 0.098 0.000 4.071 50 T CB -0.395 68.626 68.868 0.254 0.000 2.299 50 T HN 0.441 nan 8.240 nan 0.000 0.397 51 P HA -0.142 nan 4.420 nan 0.000 0.218 51 P C 1.917 179.239 177.300 0.036 0.000 1.148 51 P CA 1.942 65.057 63.100 0.024 0.000 0.822 51 P CB -0.280 31.451 31.700 0.051 0.000 0.784 52 W N 2.057 123.355 121.300 -0.003 0.000 2.611 52 W HA -0.003 4.657 4.660 -0.000 0.000 0.251 52 W C 1.258 177.778 176.519 0.002 0.000 1.265 52 W CA 1.206 58.548 57.345 -0.006 0.000 1.295 52 W CB -1.327 28.130 29.460 -0.004 0.000 1.129 52 W HN -0.095 nan 8.180 nan 0.000 0.630 53 V N -0.897 118.544 119.914 -0.789 0.000 2.922 53 V HA 0.125 4.245 4.120 -0.000 0.000 0.242 53 V C 2.029 177.887 176.094 -0.395 0.000 1.094 53 V CA 1.430 63.266 62.300 -0.773 0.000 1.106 53 V CB -0.533 30.834 31.823 -0.761 0.000 0.799 53 V HN 0.075 nan 8.190 nan 0.000 0.474 54 S N 0.823 116.332 115.700 -0.318 0.000 2.803 54 S HA 0.093 4.563 4.470 -0.000 0.000 0.226 54 S C 1.395 175.850 174.600 -0.242 0.000 0.962 54 S CA 0.973 58.983 58.200 -0.317 0.000 0.968 54 S CB -0.655 62.412 63.200 -0.223 0.000 0.786 54 S HN 1.037 nan 8.310 nan 0.000 0.527 55 S N -0.177 115.406 115.700 -0.194 0.000 3.718 55 S HA 0.243 4.713 4.470 -0.000 0.000 0.238 55 S C 1.358 175.910 174.600 -0.081 0.000 1.136 55 S CA -0.538 57.591 58.200 -0.118 0.000 0.950 55 S CB -0.392 62.772 63.200 -0.059 0.000 1.096 55 S HN 0.376 nan 8.310 nan 0.000 0.467 56 R N 0.906 121.377 120.500 -0.048 0.000 2.148 56 R HA 0.311 4.651 4.340 -0.000 0.000 0.223 56 R C 0.127 176.418 176.300 -0.015 0.000 1.088 56 R CA 0.701 56.808 56.100 0.012 0.000 0.985 56 R CB -0.392 29.991 30.300 0.139 0.000 0.880 56 R HN 0.465 nan 8.270 nan 0.000 0.451 57 I N 2.821 123.341 120.570 -0.084 0.000 2.505 57 I HA -0.057 4.113 4.170 -0.000 0.000 0.287 57 I C 0.773 176.891 176.117 0.003 0.000 1.104 57 I CA -0.168 61.117 61.300 -0.026 0.000 1.387 57 I CB 0.795 38.811 38.000 0.026 0.000 1.404 57 I HN 0.158 nan 8.210 nan 0.000 0.528 58 S N 3.727 119.450 115.700 0.038 0.000 2.576 58 S HA -0.027 4.443 4.470 -0.000 0.000 0.272 58 S C 1.272 175.916 174.600 0.074 0.000 1.352 58 S CA -0.331 57.892 58.200 0.038 0.000 1.021 58 S CB 1.430 64.654 63.200 0.040 0.000 0.887 58 S HN 0.697 nan 8.310 nan 0.000 0.542 59 S N 0.316 116.045 115.700 0.048 0.000 2.399 59 S HA -0.195 4.275 4.470 -0.000 0.000 0.231 59 S C 1.864 176.533 174.600 0.115 0.000 1.022 59 S CA 1.578 59.823 58.200 0.074 0.000 0.983 59 S CB -0.638 62.581 63.200 0.033 0.000 0.803 59 S HN 0.828 nan 8.310 nan 0.000 0.480 60 Q N 0.127 119.975 119.800 0.080 0.000 1.965 60 Q HA -0.094 4.246 4.340 -0.000 0.000 0.200 60 Q C 2.252 178.300 176.000 0.079 0.000 0.981 60 Q CA 1.602 57.443 55.803 0.063 0.000 0.834 60 Q CB -0.303 28.459 28.738 0.039 0.000 0.900 60 Q HN 0.551 nan 8.270 nan 0.000 0.426 61 M N -0.446 119.210 119.600 0.092 0.000 2.144 61 M HA -0.244 4.236 4.480 -0.000 0.000 0.260 61 M C 2.018 178.392 176.300 0.125 0.000 1.067 61 M CA 1.584 56.940 55.300 0.093 0.000 1.095 61 M CB -0.512 32.147 32.600 0.099 0.000 1.365 61 M HN 0.524 nan 8.290 nan 0.000 0.406 62 W N 0.662 121.955 121.300 -0.011 0.000 2.388 62 W HA -0.221 4.439 4.660 -0.000 0.000 0.294 62 W C 1.994 178.505 176.519 -0.013 0.000 1.212 62 W CA 1.096 58.440 57.345 -0.003 0.000 1.271 62 W CB -0.189 29.265 29.460 -0.010 0.000 1.126 62 W HN 0.199 nan 8.180 nan 0.000 0.535 63 L N 1.607 122.882 121.223 0.086 0.000 1.994 63 L HA -0.271 4.069 4.340 -0.000 0.000 0.208 63 L C 2.693 179.487 176.870 -0.126 0.000 1.071 63 L CA 2.066 56.895 54.840 -0.018 0.000 0.745 63 L CB -1.152 40.916 42.059 0.015 0.000 0.892 63 L HN -0.111 nan 8.230 nan 0.000 0.431 64 Q N -0.519 119.223 119.800 -0.097 0.000 2.112 64 Q HA -0.258 4.082 4.340 -0.000 0.000 0.206 64 Q C 2.310 178.180 176.000 -0.217 0.000 0.987 64 Q CA 2.099 57.820 55.803 -0.136 0.000 0.858 64 Q CB -1.033 27.661 28.738 -0.072 0.000 0.905 64 Q HN 0.508 nan 8.270 nan 0.000 0.420 65 L N 0.733 121.815 121.223 -0.235 0.000 2.017 65 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 65 L C 2.261 178.872 176.870 -0.433 0.000 1.073 65 L CA 1.737 56.391 54.840 -0.310 0.000 0.745 65 L CB -0.643 41.176 42.059 -0.400 0.000 0.894 65 L HN 0.032 nan 8.230 nan 0.000 0.432 66 S N -0.763 114.635 115.700 -0.503 0.000 2.359 66 S HA -0.254 4.216 4.470 -0.000 0.000 0.224 66 S C 1.848 176.216 174.600 -0.386 0.000 1.035 66 S CA 1.662 59.604 58.200 -0.431 0.000 1.018 66 S CB -0.316 62.703 63.200 -0.301 0.000 0.876 66 S HN 0.567 nan 8.310 nan 0.000 0.448 67 Q N 0.741 120.334 119.800 -0.345 0.000 2.050 67 Q HA -0.055 4.285 4.340 -0.000 0.000 0.202 67 Q C 2.503 178.200 176.000 -0.505 0.000 0.980 67 Q CA 1.591 57.175 55.803 -0.365 0.000 0.840 67 Q CB -0.318 28.245 28.738 -0.292 0.000 0.898 67 Q HN 0.410 nan 8.270 nan 0.000 0.424 68 S N 1.134 116.484 115.700 -0.584 0.000 2.387 68 S HA -0.148 4.322 4.470 -0.000 0.000 0.230 68 S C 1.961 176.025 174.600 -0.895 0.000 1.035 68 S CA 1.072 58.695 58.200 -0.961 0.000 1.014 68 S CB -0.261 62.325 63.200 -1.024 0.000 0.836 68 S HN 0.260 nan 8.310 nan 0.000 0.466 69 L N 0.966 121.880 121.223 -0.515 0.000 2.044 69 L HA -0.070 4.270 4.340 -0.000 0.000 0.205 69 L C 2.465 179.004 176.870 -0.551 0.000 1.075 69 L CA 1.150 55.796 54.840 -0.325 0.000 0.747 69 L CB -0.469 41.314 42.059 -0.458 0.000 0.903 69 L HN 0.237 nan 8.230 nan 0.000 0.435 70 K N 0.202 120.196 120.400 -0.676 0.000 2.097 70 K HA -0.108 4.212 4.320 -0.000 0.000 0.206 70 K C 2.139 178.467 176.600 -0.454 0.000 1.049 70 K CA 1.317 57.260 56.287 -0.573 0.000 0.933 70 K CB -0.478 31.766 32.500 -0.427 0.000 0.717 70 K HN 0.391 nan 8.250 nan 0.000 0.442 71 G N 1.233 109.723 108.800 -0.518 0.000 2.433 71 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.216 71 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.216 71 G C 1.071 175.689 174.900 -0.470 0.000 1.186 71 G CA 0.458 45.244 45.100 -0.523 0.000 0.779 71 G HN 0.265 nan 8.290 nan 0.000 0.543 72 W N 1.331 122.284 121.300 -0.578 0.000 2.342 72 W HA -0.063 4.597 4.660 0.000 0.000 0.297 72 W C 2.220 178.256 176.519 -0.806 0.000 1.213 72 W CA 1.222 57.995 57.345 -0.953 0.000 1.251 72 W CB -0.770 28.131 29.460 -0.931 0.000 1.136 72 W HN 0.284 nan 8.180 nan 0.000 0.526 73 D N -0.868 119.485 120.400 -0.079 0.000 2.087 73 D HA -0.214 4.426 4.640 -0.000 0.000 0.192 73 D C 1.901 178.221 176.300 0.034 0.000 0.993 73 D CA 1.985 56.068 54.000 0.137 0.000 0.828 73 D CB -0.470 40.567 40.800 0.396 0.000 0.968 73 D HN 0.033 nan 8.370 nan 0.000 0.448 74 H N -0.088 118.889 119.070 -0.155 0.000 2.319 74 H HA -0.095 4.461 4.556 -0.000 0.000 0.299 74 H C 2.059 177.238 175.328 -0.248 0.000 1.092 74 H CA 1.682 57.632 56.048 -0.163 0.000 1.302 74 H CB -0.716 28.962 29.762 -0.141 0.000 1.373 74 H HN 0.298 nan 8.280 nan 0.000 0.497 75 M N -0.538 118.918 119.600 -0.239 0.000 2.117 75 M HA -0.175 4.305 4.480 -0.000 0.000 0.262 75 M C 1.415 177.520 176.300 -0.325 0.000 1.065 75 M CA 1.820 56.914 55.300 -0.344 0.000 1.114 75 M CB -0.269 32.035 32.600 -0.493 0.000 1.361 75 M HN 0.199 nan 8.290 nan 0.000 0.408 76 F N 0.030 119.772 119.950 -0.346 0.000 2.325 76 F HA -0.109 4.418 4.527 -0.000 0.000 0.299 76 F C 2.269 177.833 175.800 -0.393 0.000 1.090 76 F CA 1.008 58.689 58.000 -0.531 0.000 1.392 76 F CB -0.496 37.759 39.000 -1.242 0.000 1.053 76 F HN 0.195 nan 8.300 nan 0.000 0.521 77 T N -0.118 114.334 114.554 -0.170 0.000 2.788 77 T HA -0.140 4.210 4.350 -0.000 0.000 0.268 77 T C 2.144 176.522 174.700 -0.537 0.000 1.044 77 T CA 1.064 63.071 62.100 -0.154 0.000 1.139 77 T CB -0.407 68.210 68.868 -0.418 0.000 0.867 77 T HN 0.017 nan 8.240 nan 0.000 0.454 78 V N 1.962 121.707 119.914 -0.282 0.000 2.270 78 V HA -0.166 3.954 4.120 -0.000 0.000 0.245 78 V C 2.368 178.562 176.094 0.166 0.000 1.043 78 V CA 1.794 64.104 62.300 0.016 0.000 1.014 78 V CB -0.571 31.283 31.823 0.052 0.000 0.645 78 V HN 0.394 nan 8.190 nan 0.000 0.447 79 D N -0.359 120.140 120.400 0.165 0.000 2.158 79 D HA -0.193 4.447 4.640 -0.000 0.000 0.197 79 D C 1.892 178.422 176.300 0.384 0.000 0.995 79 D CA 1.226 55.407 54.000 0.301 0.000 0.846 79 D CB -0.360 40.662 40.800 0.370 0.000 0.941 79 D HN 0.385 nan 8.370 nan 0.000 0.456 80 F N 0.675 120.749 119.950 0.206 0.000 2.102 80 F HA -0.168 4.359 4.527 -0.000 0.000 0.298 80 F C 1.863 177.789 175.800 0.210 0.000 1.105 80 F CA 0.883 59.020 58.000 0.228 0.000 1.239 80 F CB -0.728 38.466 39.000 0.323 0.000 0.991 80 F HN 0.030 nan 8.300 nan 0.000 0.474 81 W N 0.890 122.293 121.300 0.171 0.000 2.355 81 W HA -0.168 4.492 4.660 -0.000 0.000 0.309 81 W C 2.596 179.118 176.519 0.006 0.000 1.206 81 W CA 2.007 59.343 57.345 -0.015 0.000 1.284 81 W CB -1.795 27.666 29.460 0.001 0.000 1.145 81 W HN -0.018 nan 8.180 nan 0.000 0.502 82 T N 1.240 115.977 114.554 0.306 0.000 2.622 82 T HA -0.208 4.142 4.350 -0.000 0.000 0.266 82 T C 1.946 176.682 174.700 0.059 0.000 1.047 82 T CA 2.061 64.262 62.100 0.168 0.000 1.159 82 T CB -0.599 68.389 68.868 0.200 0.000 0.863 82 T HN -0.002 nan 8.240 nan 0.000 0.422 83 I N 0.427 121.011 120.570 0.024 0.000 2.208 83 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 83 I C 2.588 178.525 176.117 -0.301 0.000 1.097 83 I CA 1.404 62.594 61.300 -0.184 0.000 1.363 83 I CB -0.355 37.445 38.000 -0.333 0.000 1.051 83 I HN 0.269 nan 8.210 nan 0.000 0.413 84 M N -0.145 119.356 119.600 -0.165 0.000 2.080 84 M HA -0.254 4.226 4.480 -0.000 0.000 0.260 84 M C 2.384 178.651 176.300 -0.055 0.000 1.068 84 M CA 1.745 56.980 55.300 -0.109 0.000 1.109 84 M CB -0.437 32.170 32.600 0.011 0.000 1.342 84 M HN 0.173 nan 8.290 nan 0.000 0.405 85 E N 0.546 120.740 120.200 -0.010 0.000 2.110 85 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 85 E C 1.087 177.673 176.600 -0.024 0.000 0.988 85 E CA 1.117 57.511 56.400 -0.009 0.000 0.804 85 E CB -0.232 29.470 29.700 0.003 0.000 0.745 85 E HN 0.464 nan 8.360 nan 0.000 0.458 86 N N 0.044 118.737 118.700 -0.012 0.000 2.521 86 N HA -0.071 4.669 4.740 -0.000 0.000 0.188 86 N C 0.324 175.806 175.510 -0.047 0.000 1.146 86 N CA 0.501 53.538 53.050 -0.021 0.000 0.893 86 N CB -0.099 38.370 38.487 -0.029 0.000 0.975 86 N HN 0.253 nan 8.380 nan 0.000 0.451 87 H N -0.515 118.380 119.070 -0.291 0.000 3.058 87 H HA 0.297 4.853 4.556 -0.000 0.000 0.266 87 H C 0.014 175.026 175.328 -0.527 0.000 1.135 87 H CA -0.332 55.418 56.048 -0.498 0.000 1.174 87 H CB 0.335 29.535 29.762 -0.938 0.000 1.581 87 H HN -0.026 nan 8.280 nan 0.000 0.553 88 N N 0.902 119.511 118.700 -0.152 0.000 2.741 88 N HA -0.227 4.513 4.740 -0.000 0.000 0.250 88 N C -0.860 174.673 175.510 0.039 0.000 1.115 88 N CA 0.729 53.747 53.050 -0.053 0.000 0.724 88 N CB -1.683 36.786 38.487 -0.029 0.000 1.090 88 N HN 0.641 nan 8.380 nan 0.000 0.558 89 H N -0.811 118.300 119.070 0.069 0.000 2.481 89 H HA 0.464 5.020 4.556 -0.000 0.000 0.339 89 H C 1.266 176.628 175.328 0.055 0.000 1.131 89 H CA 0.323 56.408 56.048 0.062 0.000 1.301 89 H CB 1.238 30.904 29.762 -0.160 0.000 1.476 89 H HN 0.344 nan 8.280 nan 0.000 0.529 90 S N 0.985 116.829 115.700 0.239 0.000 5.323 90 S HA -0.049 4.421 4.470 -0.000 0.000 0.152 90 S C 0.801 175.471 174.600 0.116 0.000 1.116 90 S CA -0.682 57.596 58.200 0.131 0.000 1.363 90 S CB -0.065 63.178 63.200 0.071 0.000 1.891 90 S HN 0.444 nan 8.310 nan 0.000 0.543 91 K N 1.853 122.315 120.400 0.104 0.000 2.569 91 K HA 0.287 4.607 4.320 -0.000 0.000 0.193 91 K C -0.105 176.535 176.600 0.067 0.000 1.026 91 K CA 0.429 56.758 56.287 0.069 0.000 1.093 91 K CB 0.036 32.569 32.500 0.054 0.000 0.849 91 K HN 0.420 nan 8.250 nan 0.000 0.509 92 E N 0.524 120.792 120.200 0.115 0.000 2.232 92 E HA 0.248 4.598 4.350 -0.000 0.000 0.264 92 E C -0.690 175.901 176.600 -0.015 0.000 0.973 92 E CA -0.433 55.983 56.400 0.026 0.000 0.849 92 E CB 1.970 31.741 29.700 0.119 0.000 1.198 92 E HN -0.171 nan 8.360 nan 0.000 0.407 93 S N 1.480 117.041 115.700 -0.231 0.000 2.438 93 S HA 0.400 4.870 4.470 -0.000 0.000 0.316 93 S C -0.385 173.983 174.600 -0.387 0.000 1.084 93 S CA -0.634 57.471 58.200 -0.159 0.000 1.107 93 S CB 0.469 63.602 63.200 -0.110 0.000 0.981 93 S HN 0.319 nan 8.310 nan 0.000 0.466 94 H N 0.893 119.982 119.070 0.031 0.000 2.927 94 H HA 0.695 5.251 4.556 -0.000 0.000 0.316 94 H C -0.079 175.335 175.328 0.144 0.000 1.403 94 H CA -0.736 55.310 56.048 -0.003 0.000 1.288 94 H CB 1.858 31.625 29.762 0.010 0.000 1.944 94 H HN 0.628 nan 8.280 nan 0.000 0.629 95 T N -0.552 114.069 114.554 0.112 0.000 2.933 95 T HA 0.508 4.858 4.350 -0.000 0.000 0.305 95 T C -1.285 173.238 174.700 -0.294 0.000 1.092 95 T CA -0.848 61.208 62.100 -0.073 0.000 1.008 95 T CB 1.778 70.576 68.868 -0.115 0.000 1.102 95 T HN 0.256 nan 8.240 nan 0.000 0.469 96 L N 1.600 122.415 121.223 -0.680 0.000 2.386 96 L HA 0.684 5.024 4.340 -0.000 0.000 0.271 96 L C -1.036 175.730 176.870 -0.174 0.000 0.993 96 L CA -0.296 54.276 54.840 -0.446 0.000 0.819 96 L CB 2.110 43.692 42.059 -0.795 0.000 1.294 96 L HN 0.914 nan 8.230 nan 0.000 0.414 97 Q N 3.486 123.278 119.800 -0.013 0.000 2.359 97 Q HA 0.802 5.142 4.340 -0.000 0.000 0.274 97 Q C -1.684 174.276 176.000 -0.068 0.000 1.074 97 Q CA -0.944 54.867 55.803 0.013 0.000 0.810 97 Q CB 3.134 31.876 28.738 0.008 0.000 1.342 97 Q HN 0.466 nan 8.270 nan 0.000 0.427 98 V N 2.286 122.098 119.914 -0.169 0.000 2.841 98 V HA 0.611 4.731 4.120 -0.000 0.000 0.310 98 V C -0.941 175.025 176.094 -0.213 0.000 1.090 98 V CA -0.789 61.235 62.300 -0.459 0.000 0.930 98 V CB 2.309 33.349 31.823 -1.305 0.000 1.014 98 V HN 0.755 nan 8.190 nan 0.000 0.425 99 I N 5.692 126.147 120.570 -0.192 0.000 2.499 99 I HA 0.760 4.930 4.170 -0.000 0.000 0.288 99 I C -1.766 174.299 176.117 -0.087 0.000 1.048 99 I CA -0.778 60.514 61.300 -0.012 0.000 1.062 99 I CB 1.689 39.764 38.000 0.126 0.000 1.238 99 I HN 0.725 nan 8.210 nan 0.000 0.426 100 L N 6.079 127.200 121.223 -0.170 0.000 2.466 100 L HA 1.139 5.479 4.340 -0.000 0.000 0.258 100 L C -0.640 176.014 176.870 -0.360 0.000 0.973 100 L CA -0.125 54.472 54.840 -0.405 0.000 0.826 100 L CB 1.623 43.091 42.059 -0.984 0.000 1.372 100 L HN 0.714 nan 8.230 nan 0.000 0.409 101 G N -0.188 108.159 108.800 -0.754 0.000 2.321 101 G HA2 0.555 4.515 3.960 -0.000 0.000 0.296 101 G HA3 0.555 4.515 3.960 -0.000 0.000 0.296 101 G C -1.461 173.041 174.900 -0.663 0.000 1.287 101 G CA -0.115 44.685 45.100 -0.500 0.000 0.846 101 G HN 1.496 nan 8.290 nan 0.000 0.508 102 c N -1.408 117.097 118.600 -0.159 0.000 2.898 102 c HA 0.917 5.487 4.570 -0.000 0.000 0.304 102 c C -0.596 173.610 174.090 0.193 0.000 1.237 102 c CA -0.995 55.351 56.329 0.029 0.000 1.529 102 c CB 1.494 44.014 42.510 0.017 0.000 2.021 102 c HN 1.025 nan 8.230 nan 0.000 0.474 103 E N 1.506 121.833 120.200 0.211 0.000 2.216 103 E HA 0.501 4.851 4.350 -0.000 0.000 0.260 103 E C -1.379 175.289 176.600 0.112 0.000 0.880 103 E CA -0.357 56.148 56.400 0.173 0.000 0.765 103 E CB 1.433 31.230 29.700 0.162 0.000 1.174 103 E HN 0.839 nan 8.360 nan 0.000 0.417 104 M N 4.157 123.820 119.600 0.105 0.000 2.129 104 M HA 0.245 4.725 4.480 -0.000 0.000 0.348 104 M C -0.590 175.734 176.300 0.040 0.000 1.116 104 M CA -0.641 54.708 55.300 0.081 0.000 1.022 104 M CB 1.052 33.719 32.600 0.112 0.000 1.599 104 M HN 0.455 nan 8.290 nan 0.000 0.449 105 Q N 2.299 122.112 119.800 0.021 0.000 2.318 105 Q HA 0.207 4.547 4.340 -0.000 0.000 0.222 105 Q C 1.172 177.165 176.000 -0.012 0.000 1.003 105 Q CA 0.649 56.446 55.803 -0.010 0.000 0.936 105 Q CB 0.492 29.227 28.738 -0.005 0.000 1.204 105 Q HN 0.881 nan 8.270 nan 0.000 0.524 106 E N 1.477 121.657 120.200 -0.033 0.000 2.086 106 E HA -0.233 4.117 4.350 -0.000 0.000 0.200 106 E C 0.954 177.557 176.600 0.004 0.000 1.012 106 E CA 1.988 58.374 56.400 -0.022 0.000 0.812 106 E CB -0.782 28.900 29.700 -0.029 0.000 0.743 106 E HN 0.769 nan 8.360 nan 0.000 0.453 107 D N -0.392 120.010 120.400 0.003 0.000 2.371 107 D HA -0.048 4.592 4.640 -0.000 0.000 0.234 107 D C 0.149 176.459 176.300 0.018 0.000 1.049 107 D CA 0.763 54.768 54.000 0.010 0.000 0.907 107 D CB -0.313 40.490 40.800 0.006 0.000 0.891 107 D HN 0.428 nan 8.370 nan 0.000 0.531 108 N N -0.623 118.092 118.700 0.025 0.000 2.972 108 N HA -0.211 4.529 4.740 -0.000 0.000 0.225 108 N C -0.151 175.379 175.510 0.033 0.000 0.883 108 N CA 1.198 54.270 53.050 0.036 0.000 1.010 108 N CB -1.648 36.860 38.487 0.034 0.000 1.052 108 N HN 0.498 nan 8.380 nan 0.000 0.598 109 S N -0.697 115.018 115.700 0.025 0.000 2.566 109 S HA 0.429 4.899 4.470 -0.000 0.000 0.280 109 S C 0.398 175.018 174.600 0.034 0.000 1.343 109 S CA 0.147 58.362 58.200 0.025 0.000 1.036 109 S CB 1.356 64.567 63.200 0.018 0.000 0.866 109 S HN 0.190 nan 8.310 nan 0.000 0.526 110 T N 1.628 116.204 114.554 0.038 0.000 2.887 110 T HA 0.582 4.932 4.350 -0.000 0.000 0.288 110 T C -0.910 173.826 174.700 0.060 0.000 1.021 110 T CA -0.529 61.602 62.100 0.051 0.000 1.000 110 T CB 1.656 70.552 68.868 0.047 0.000 1.034 110 T HN 0.792 nan 8.240 nan 0.000 0.467 111 E N 0.466 120.719 120.200 0.089 0.000 2.234 111 E HA 0.635 4.985 4.350 -0.000 0.000 0.266 111 E C -0.469 176.239 176.600 0.181 0.000 0.877 111 E CA -0.510 55.959 56.400 0.116 0.000 0.758 111 E CB 1.267 31.033 29.700 0.110 0.000 1.170 111 E HN 0.796 nan 8.360 nan 0.000 0.415 112 G N 2.462 111.373 108.800 0.186 0.000 2.473 112 G HA2 0.641 4.601 3.960 -0.000 0.000 0.321 112 G HA3 0.641 4.601 3.960 -0.000 0.000 0.321 112 G C -1.562 173.544 174.900 0.343 0.000 1.200 112 G CA -0.699 44.520 45.100 0.198 0.000 0.963 112 G HN 0.495 nan 8.290 nan 0.000 0.483 113 Y N -1.979 118.467 120.300 0.242 0.000 2.571 113 Y HA 0.798 5.348 4.550 -0.000 0.000 0.341 113 Y C -1.823 174.317 175.900 0.399 0.000 1.076 113 Y CA -2.546 55.721 58.100 0.278 0.000 1.029 113 Y CB 1.968 40.522 38.460 0.157 0.000 1.308 113 Y HN 0.585 nan 8.280 nan 0.000 0.461 114 W N 3.619 125.144 121.300 0.375 0.000 3.423 114 W HA 0.551 5.211 4.660 -0.000 0.000 0.330 114 W C -2.167 174.532 176.519 0.301 0.000 1.102 114 W CA -1.196 56.308 57.345 0.265 0.000 1.261 114 W CB 2.367 32.015 29.460 0.312 0.000 1.283 114 W HN 0.793 nan 8.180 nan 0.000 0.447 115 K N 4.157 124.798 120.400 0.402 0.000 2.426 115 K HA 0.506 4.826 4.320 -0.000 0.000 0.251 115 K C -1.588 175.087 176.600 0.126 0.000 0.941 115 K CA -0.875 55.627 56.287 0.359 0.000 0.808 115 K CB 3.014 35.672 32.500 0.262 0.000 1.265 115 K HN 0.174 nan 8.250 nan 0.000 0.432 116 Y N -0.572 119.917 120.300 0.314 0.000 2.377 116 Y HA 0.479 5.029 4.550 -0.000 0.000 0.339 116 Y C 0.592 176.621 175.900 0.216 0.000 1.011 116 Y CA -0.692 57.549 58.100 0.234 0.000 1.093 116 Y CB 2.391 41.028 38.460 0.296 0.000 1.201 116 Y HN 0.696 nan 8.280 nan 0.000 0.455 117 G N 2.489 111.452 108.800 0.271 0.000 2.728 117 G HA2 0.329 4.289 3.960 -0.000 0.000 0.296 117 G HA3 0.329 4.289 3.960 -0.000 0.000 0.296 117 G C -2.129 172.883 174.900 0.186 0.000 1.401 117 G CA -0.433 44.795 45.100 0.213 0.000 1.007 117 G HN 0.453 nan 8.290 nan 0.000 0.527 118 Y N 2.655 122.964 120.300 0.015 0.000 2.327 118 Y HA 0.269 4.819 4.550 -0.000 0.000 0.336 118 Y C 0.718 176.610 175.900 -0.013 0.000 1.035 118 Y CA -0.711 57.319 58.100 -0.115 0.000 1.165 118 Y CB 0.952 39.129 38.460 -0.471 0.000 1.181 118 Y HN 0.683 nan 8.280 nan 0.000 0.494 119 D N 4.523 124.644 120.400 -0.464 0.000 2.701 119 D HA -0.201 4.439 4.640 -0.000 0.000 0.235 119 D C 1.095 177.321 176.300 -0.122 0.000 1.155 119 D CA 1.741 55.543 54.000 -0.329 0.000 0.649 119 D CB -1.095 39.461 40.800 -0.407 0.000 1.050 119 D HN 1.164 nan 8.370 nan 0.000 0.425 120 G N -0.365 108.399 108.800 -0.060 0.000 2.143 120 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.248 120 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.248 120 G C 0.105 175.027 174.900 0.037 0.000 0.991 120 G CA 0.623 45.718 45.100 -0.009 0.000 0.689 120 G HN 0.520 nan 8.290 nan 0.000 0.522 121 Q N -0.295 119.552 119.800 0.078 0.000 2.416 121 Q HA 0.409 4.749 4.340 -0.000 0.000 0.281 121 Q C -1.352 174.761 176.000 0.189 0.000 1.067 121 Q CA -1.236 54.641 55.803 0.123 0.000 0.809 121 Q CB 1.563 30.381 28.738 0.134 0.000 1.418 121 Q HN 0.156 nan 8.270 nan 0.000 0.411 122 D N 1.238 121.743 120.400 0.176 0.000 2.533 122 D HA -0.053 4.587 4.640 -0.000 0.000 0.236 122 D C 0.212 176.688 176.300 0.294 0.000 1.137 122 D CA 1.130 55.255 54.000 0.210 0.000 0.867 122 D CB 0.607 41.500 40.800 0.156 0.000 1.170 122 D HN 0.535 nan 8.370 nan 0.000 0.474 123 H N 1.518 120.704 119.070 0.193 0.000 2.143 123 H HA 0.427 4.983 4.556 -0.000 0.000 0.238 123 H C -0.510 174.887 175.328 0.115 0.000 0.914 123 H CA 0.395 56.545 56.048 0.171 0.000 1.154 123 H CB 0.432 30.318 29.762 0.206 0.000 1.359 123 H HN 0.254 nan 8.280 nan 0.000 0.493 124 L N 1.180 122.557 121.223 0.256 0.000 2.431 124 L HA 0.377 4.717 4.340 -0.000 0.000 0.266 124 L C -1.077 176.073 176.870 0.466 0.000 0.978 124 L CA -0.585 54.386 54.840 0.219 0.000 0.822 124 L CB 2.677 44.770 42.059 0.056 0.000 1.310 124 L HN 0.215 nan 8.230 nan 0.000 0.409 125 E N 2.418 122.870 120.200 0.419 0.000 2.191 125 E HA 0.302 4.652 4.350 -0.000 0.000 0.263 125 E C -1.502 175.365 176.600 0.445 0.000 0.881 125 E CA -0.811 55.845 56.400 0.427 0.000 0.757 125 E CB 1.549 31.394 29.700 0.241 0.000 1.147 125 E HN 0.390 nan 8.360 nan 0.000 0.414 126 F N 4.559 124.709 119.950 0.334 0.000 2.495 126 F HA 0.218 4.745 4.527 -0.000 0.000 0.365 126 F C -0.678 175.057 175.800 -0.109 0.000 1.090 126 F CA -0.785 57.156 58.000 -0.097 0.000 1.235 126 F CB 0.458 39.437 39.000 -0.035 0.000 1.119 126 F HN 0.416 nan 8.300 nan 0.000 0.562 127 C N 9.930 128.617 119.300 -1.022 0.000 2.301 127 C HA 0.268 4.728 4.460 -0.000 0.000 0.313 127 C C -1.142 173.150 174.990 -1.162 0.000 1.121 127 C CA -0.873 57.674 59.018 -0.785 0.000 1.507 127 C CB 0.559 28.057 27.740 -0.403 0.000 1.975 127 C HN 0.690 nan 8.230 nan 0.000 0.425 128 P HA -0.155 nan 4.420 nan 0.000 0.216 128 P C 1.122 178.219 177.300 -0.339 0.000 1.153 128 P CA 1.559 64.252 63.100 -0.679 0.000 0.858 128 P CB 0.168 31.728 31.700 -0.234 0.000 0.789 129 D N -1.582 118.668 120.400 -0.251 0.000 2.351 129 D HA -0.061 4.579 4.640 -0.000 0.000 0.216 129 D C 1.075 177.290 176.300 -0.142 0.000 0.968 129 D CA 1.493 55.405 54.000 -0.147 0.000 0.899 129 D CB -0.282 40.455 40.800 -0.105 0.000 0.907 129 D HN 0.344 nan 8.370 nan 0.000 0.514 130 T N -2.753 111.678 114.554 -0.206 0.000 3.209 130 T HA 0.221 4.571 4.350 -0.000 0.000 0.295 130 T C 1.113 175.713 174.700 -0.165 0.000 0.977 130 T CA -0.381 61.628 62.100 -0.151 0.000 0.922 130 T CB 0.009 68.800 68.868 -0.128 0.000 1.152 130 T HN 0.050 nan 8.240 nan 0.000 0.527 131 L N 2.130 123.213 121.223 -0.233 0.000 3.781 131 L HA -0.236 4.104 4.340 -0.000 0.000 0.426 131 L C -0.418 176.333 176.870 -0.197 0.000 1.197 131 L CA 1.046 55.784 54.840 -0.170 0.000 0.907 131 L CB -1.993 40.046 42.059 -0.034 0.000 1.812 131 L HN 0.693 nan 8.230 nan 0.000 0.956 132 D N -2.812 117.372 120.400 -0.359 0.000 2.732 132 D HA 0.615 5.255 4.640 -0.000 0.000 0.292 132 D C -0.640 175.443 176.300 -0.363 0.000 1.135 132 D CA -0.685 53.194 54.000 -0.202 0.000 1.071 132 D CB 0.774 41.566 40.800 -0.014 0.000 1.457 132 D HN 0.050 nan 8.370 nan 0.000 0.547 133 W N -0.364 120.972 121.300 0.060 0.000 2.882 133 W HA 0.462 5.122 4.660 -0.000 0.000 0.345 133 W C -0.144 176.303 176.519 -0.121 0.000 1.125 133 W CA -0.800 56.575 57.345 0.049 0.000 1.167 133 W CB 2.166 31.684 29.460 0.097 0.000 1.431 133 W HN 0.472 nan 8.180 nan 0.000 0.543 134 R N 1.143 121.703 120.500 0.100 0.000 2.393 134 R HA 0.723 5.063 4.340 -0.000 0.000 0.315 134 R C -0.577 175.646 176.300 -0.128 0.000 0.952 134 R CA -0.633 55.429 56.100 -0.063 0.000 0.842 134 R CB 1.434 31.732 30.300 -0.005 0.000 1.163 134 R HN 0.350 nan 8.270 nan 0.000 0.450 135 A N 2.977 125.564 122.820 -0.388 0.000 2.409 135 A HA 0.447 4.767 4.320 -0.000 0.000 0.267 135 A C 1.115 178.633 177.584 -0.110 0.000 1.127 135 A CA -0.028 51.762 52.037 -0.411 0.000 0.795 135 A CB 0.668 19.126 19.000 -0.902 0.000 1.061 135 A HN 1.004 nan 8.150 nan 0.000 0.502 136 A N 2.337 125.126 122.820 -0.051 0.000 2.167 136 A HA 0.275 4.595 4.320 -0.000 0.000 0.214 136 A C 0.728 178.374 177.584 0.103 0.000 1.151 136 A CA 1.232 53.306 52.037 0.061 0.000 0.735 136 A CB -0.283 18.779 19.000 0.104 0.000 0.802 136 A HN 0.964 nan 8.150 nan 0.000 0.467 137 E N -2.803 117.453 120.200 0.094 0.000 2.407 137 E HA 0.359 4.709 4.350 -0.000 0.000 0.279 137 E C -2.783 173.947 176.600 0.216 0.000 1.012 137 E CA -1.844 54.650 56.400 0.157 0.000 0.800 137 E CB 0.598 30.402 29.700 0.173 0.000 1.276 137 E HN -0.137 nan 8.360 nan 0.000 0.452 138 P HA -0.202 nan 4.420 nan 0.000 0.216 138 P C 0.701 178.097 177.300 0.159 0.000 1.157 138 P CA 1.570 64.782 63.100 0.187 0.000 0.880 138 P CB 0.047 31.767 31.700 0.033 0.000 0.791 139 R N -0.855 119.678 120.500 0.056 0.000 2.357 139 R HA 0.076 4.416 4.340 -0.000 0.000 0.202 139 R C 1.877 178.122 176.300 -0.092 0.000 1.047 139 R CA 0.953 56.991 56.100 -0.103 0.000 1.034 139 R CB -0.606 29.558 30.300 -0.226 0.000 0.875 139 R HN 0.197 nan 8.270 nan 0.000 0.473 140 A N -0.289 122.474 122.820 -0.094 0.000 2.147 140 A HA 0.001 4.321 4.320 -0.000 0.000 0.211 140 A C 1.190 178.565 177.584 -0.348 0.000 1.160 140 A CA -0.202 51.557 52.037 -0.463 0.000 0.781 140 A CB -0.332 18.089 19.000 -0.964 0.000 0.842 140 A HN 0.342 nan 8.150 nan 0.000 0.475 141 W N 0.943 122.102 121.300 -0.234 0.000 2.342 141 W HA -0.071 4.589 4.660 -0.000 0.000 0.297 141 W C -0.801 175.603 176.519 -0.191 0.000 1.213 141 W CA 2.046 59.283 57.345 -0.181 0.000 1.251 141 W CB -1.408 27.980 29.460 -0.119 0.000 1.136 141 W HN 0.321 nan 8.180 nan 0.000 0.526 142 P HA -0.177 nan 4.420 nan 0.000 0.213 142 P C 1.617 178.795 177.300 -0.204 0.000 1.170 142 P CA 2.878 65.936 63.100 -0.070 0.000 0.898 142 P CB -0.375 31.275 31.700 -0.083 0.000 0.787 143 T N -0.168 114.177 114.554 -0.348 0.000 2.759 143 T HA -0.203 4.147 4.350 -0.000 0.000 0.269 143 T C 1.742 175.906 174.700 -0.893 0.000 1.042 143 T CA 1.455 63.139 62.100 -0.693 0.000 1.140 143 T CB -0.561 67.793 68.868 -0.856 0.000 0.864 143 T HN 0.233 nan 8.240 nan 0.000 0.455 144 K N 0.868 120.870 120.400 -0.664 0.000 2.020 144 K HA -0.115 4.205 4.320 -0.000 0.000 0.212 144 K C 2.223 178.660 176.600 -0.271 0.000 1.050 144 K CA 1.393 57.359 56.287 -0.534 0.000 0.929 144 K CB -0.360 31.788 32.500 -0.588 0.000 0.714 144 K HN 0.312 nan 8.250 nan 0.000 0.443 145 L N 0.621 121.746 121.223 -0.162 0.000 2.017 145 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 145 L C 2.736 179.605 176.870 -0.001 0.000 1.073 145 L CA 1.646 56.476 54.840 -0.016 0.000 0.745 145 L CB -0.663 41.423 42.059 0.044 0.000 0.894 145 L HN 0.410 nan 8.230 nan 0.000 0.432 146 E N -0.185 119.973 120.200 -0.071 0.000 2.130 146 E HA -0.261 4.089 4.350 -0.000 0.000 0.196 146 E C 2.064 178.746 176.600 0.137 0.000 0.998 146 E CA 1.686 58.086 56.400 0.000 0.000 0.806 146 E CB -0.051 29.613 29.700 -0.060 0.000 0.738 146 E HN 0.439 nan 8.360 nan 0.000 0.459 147 W N 0.825 122.007 121.300 -0.197 0.000 2.476 147 W HA 0.049 4.709 4.660 -0.000 0.000 0.281 147 W C 1.766 178.300 176.519 0.024 0.000 1.230 147 W CA 0.508 57.694 57.345 -0.266 0.000 1.287 147 W CB -0.377 28.594 29.460 -0.815 0.000 1.108 147 W HN 0.193 nan 8.180 nan 0.000 0.567 148 E N -0.053 120.340 120.200 0.322 0.000 2.427 148 E HA -0.091 4.259 4.350 -0.000 0.000 0.196 148 E C 2.119 178.863 176.600 0.239 0.000 1.028 148 E CA 0.407 57.018 56.400 0.353 0.000 0.864 148 E CB 0.111 29.986 29.700 0.293 0.000 0.813 148 E HN 0.005 nan 8.360 nan 0.000 0.514 149 R N 0.151 120.770 120.500 0.199 0.000 2.062 149 R HA -0.080 4.260 4.340 -0.000 0.000 0.229 149 R C 2.033 178.432 176.300 0.166 0.000 1.128 149 R CA 1.244 57.435 56.100 0.152 0.000 0.960 149 R CB -1.166 29.209 30.300 0.124 0.000 0.855 149 R HN 0.291 nan 8.270 nan 0.000 0.432 150 H N 1.625 120.751 119.070 0.094 0.000 2.321 150 H HA -0.201 4.355 4.556 -0.000 0.000 0.295 150 H C 0.678 176.048 175.328 0.071 0.000 1.102 150 H CA 2.679 58.767 56.048 0.068 0.000 1.266 150 H CB 0.296 30.088 29.762 0.049 0.000 1.363 150 H HN 0.015 nan 8.280 nan 0.000 0.492 151 K N -2.396 118.092 120.400 0.146 0.000 3.467 151 K HA -0.250 4.070 4.320 -0.000 0.000 0.375 151 K C 1.758 178.381 176.600 0.039 0.000 0.589 151 K CA 1.758 58.091 56.287 0.076 0.000 1.651 151 K CB -1.995 30.505 32.500 -0.000 0.000 1.135 151 K HN 0.406 nan 8.250 nan 0.000 0.459 152 I N 1.138 121.640 120.570 -0.113 0.000 2.113 152 I HA -0.226 3.944 4.170 -0.000 0.000 0.238 152 I C 2.809 178.995 176.117 0.114 0.000 1.070 152 I CA 1.837 63.100 61.300 -0.062 0.000 1.332 152 I CB -0.332 37.519 38.000 -0.249 0.000 1.044 152 I HN 0.290 nan 8.210 nan 0.000 0.402 153 R N 1.183 121.872 120.500 0.315 0.000 2.162 153 R HA -0.310 4.030 4.340 -0.000 0.000 0.245 153 R C 2.312 178.650 176.300 0.063 0.000 1.129 153 R CA 2.412 58.580 56.100 0.112 0.000 0.940 153 R CB -0.487 29.810 30.300 -0.006 0.000 0.875 153 R HN 0.417 nan 8.270 nan 0.000 0.437 154 A N 1.069 124.024 122.820 0.225 0.000 1.883 154 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 154 A C 2.219 179.819 177.584 0.027 0.000 1.186 154 A CA 1.810 53.869 52.037 0.037 0.000 0.624 154 A CB -0.554 18.495 19.000 0.082 0.000 0.822 154 A HN 0.476 nan 8.150 nan 0.000 0.444 155 R N -0.479 120.054 120.500 0.055 0.000 2.105 155 R HA -0.171 4.169 4.340 -0.000 0.000 0.239 155 R C 2.442 178.765 176.300 0.037 0.000 1.135 155 R CA 1.648 57.778 56.100 0.050 0.000 0.967 155 R CB -0.432 29.887 30.300 0.033 0.000 0.861 155 R HN 0.714 nan 8.270 nan 0.000 0.442 156 Q N 0.609 120.412 119.800 0.005 0.000 2.016 156 Q HA -0.106 4.234 4.340 -0.000 0.000 0.200 156 Q C 1.845 177.858 176.000 0.023 0.000 0.978 156 Q CA 1.410 57.219 55.803 0.009 0.000 0.833 156 Q CB -0.262 28.463 28.738 -0.021 0.000 0.895 156 Q HN 0.496 nan 8.270 nan 0.000 0.427 157 N N 0.593 119.198 118.700 -0.159 0.000 2.094 157 N HA -0.220 4.519 4.740 -0.000 0.000 0.191 157 N C 1.912 177.475 175.510 0.089 0.000 1.023 157 N CA 0.908 53.783 53.050 -0.292 0.000 0.857 157 N CB -0.134 37.588 38.487 -1.275 0.000 1.013 157 N HN 0.147 nan 8.380 nan 0.000 0.426 158 R N 1.140 121.725 120.500 0.141 0.000 2.073 158 R HA -0.075 4.265 4.340 -0.000 0.000 0.234 158 R C 2.261 178.681 176.300 0.201 0.000 1.134 158 R CA 1.346 57.620 56.100 0.289 0.000 0.952 158 R CB -0.212 30.230 30.300 0.238 0.000 0.850 158 R HN 0.147 nan 8.270 nan 0.000 0.433 159 A N 0.204 123.117 122.820 0.154 0.000 1.917 159 A HA -0.252 4.068 4.320 -0.000 0.000 0.219 159 A C 2.041 179.720 177.584 0.158 0.000 1.182 159 A CA 1.587 53.700 52.037 0.126 0.000 0.633 159 A CB -0.968 18.092 19.000 0.101 0.000 0.819 159 A HN 0.652 nan 8.150 nan 0.000 0.448 160 Y N 0.574 120.967 120.300 0.156 0.000 2.114 160 Y HA -0.156 4.394 4.550 -0.000 0.000 0.284 160 Y C 1.980 178.007 175.900 0.211 0.000 1.143 160 Y CA 1.887 60.108 58.100 0.202 0.000 1.135 160 Y CB -0.433 38.225 38.460 0.330 0.000 0.980 160 Y HN 0.213 nan 8.280 nan 0.000 0.499 161 L N -0.132 121.143 121.223 0.087 0.000 2.046 161 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 161 L C 2.410 179.256 176.870 -0.040 0.000 1.077 161 L CA 1.863 56.703 54.840 0.000 0.000 0.747 161 L CB -0.575 41.643 42.059 0.265 0.000 0.896 161 L HN 0.277 nan 8.230 nan 0.000 0.432 162 E N -0.608 119.608 120.200 0.026 0.000 2.076 162 E HA -0.158 4.192 4.350 -0.000 0.000 0.190 162 E C 2.254 178.846 176.600 -0.013 0.000 0.979 162 E CA 0.719 57.130 56.400 0.018 0.000 0.807 162 E CB 0.210 29.938 29.700 0.046 0.000 0.761 162 E HN 0.310 nan 8.360 nan 0.000 0.454 163 R N 0.418 120.904 120.500 -0.024 0.000 2.038 163 R HA -0.056 4.284 4.340 -0.000 0.000 0.214 163 R C 1.723 177.990 176.300 -0.056 0.000 1.249 163 R CA 0.901 56.988 56.100 -0.021 0.000 1.025 163 R CB 0.076 30.382 30.300 0.010 0.000 0.911 163 R HN -0.001 nan 8.270 nan 0.000 0.456 164 D N 0.903 121.253 120.400 -0.083 0.000 2.088 164 D HA -0.236 4.404 4.640 -0.000 0.000 0.191 164 D C 1.929 178.130 176.300 -0.165 0.000 0.992 164 D CA 1.417 55.370 54.000 -0.077 0.000 0.831 164 D CB -0.922 39.923 40.800 0.075 0.000 0.973 164 D HN 0.301 nan 8.370 nan 0.000 0.447 165 c N 1.500 119.773 118.600 -0.545 0.000 2.349 165 c HA -0.188 4.382 4.570 -0.000 0.000 0.274 165 c C -0.355 173.698 174.090 -0.062 0.000 1.178 165 c CA 1.641 57.768 56.329 -0.337 0.000 1.769 165 c CB -1.334 40.871 42.510 -0.508 0.000 2.047 165 c HN 0.211 nan 8.230 nan 0.000 0.448 166 P HA -0.099 nan 4.420 nan 0.000 0.215 166 P C 1.721 179.036 177.300 0.024 0.000 1.157 166 P CA 2.911 66.013 63.100 0.004 0.000 0.874 166 P CB -0.308 31.391 31.700 -0.002 0.000 0.790 167 A N -0.325 122.502 122.820 0.011 0.000 1.883 167 A HA -0.296 4.024 4.320 -0.000 0.000 0.217 167 A C 2.384 179.996 177.584 0.048 0.000 1.186 167 A CA 1.906 53.960 52.037 0.027 0.000 0.624 167 A CB -1.560 17.453 19.000 0.021 0.000 0.822 167 A HN 0.205 nan 8.150 nan 0.000 0.444 168 Q N -1.064 118.779 119.800 0.072 0.000 2.224 168 Q HA -0.120 4.220 4.340 -0.000 0.000 0.203 168 Q C 1.915 177.973 176.000 0.096 0.000 0.970 168 Q CA 1.284 57.149 55.803 0.104 0.000 0.865 168 Q CB -0.145 28.704 28.738 0.184 0.000 0.922 168 Q HN 0.573 nan 8.270 nan 0.000 0.445 169 L N 0.696 121.976 121.223 0.095 0.000 2.056 169 L HA -0.180 4.160 4.340 -0.000 0.000 0.207 169 L C 2.181 179.080 176.870 0.049 0.000 1.078 169 L CA 1.664 56.556 54.840 0.087 0.000 0.749 169 L CB -0.474 41.647 42.059 0.103 0.000 0.901 169 L HN 0.153 nan 8.230 nan 0.000 0.433 170 Q N -0.121 119.706 119.800 0.044 0.000 2.002 170 Q HA -0.274 4.066 4.340 -0.000 0.000 0.204 170 Q C 2.189 178.202 176.000 0.022 0.000 0.988 170 Q CA 2.362 58.181 55.803 0.026 0.000 0.843 170 Q CB -0.577 28.179 28.738 0.030 0.000 0.908 170 Q HN 0.689 nan 8.270 nan 0.000 0.420 171 Q N 0.258 120.078 119.800 0.033 0.000 2.133 171 Q HA -0.160 4.180 4.340 -0.000 0.000 0.208 171 Q C 2.303 178.331 176.000 0.046 0.000 0.991 171 Q CA 1.212 57.037 55.803 0.037 0.000 0.867 171 Q CB -0.285 28.477 28.738 0.040 0.000 0.911 171 Q HN 0.328 nan 8.270 nan 0.000 0.417 172 L N 0.150 121.396 121.223 0.038 0.000 2.141 172 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 172 L C 2.224 179.163 176.870 0.116 0.000 1.094 172 L CA 0.678 55.562 54.840 0.073 0.000 0.763 172 L CB -0.247 41.796 42.059 -0.028 0.000 0.908 172 L HN 0.274 nan 8.230 nan 0.000 0.437 173 L N -0.701 120.523 121.223 0.000 0.000 2.007 173 L HA -0.174 4.166 4.340 -0.000 0.000 0.205 173 L C 2.502 179.327 176.870 -0.075 0.000 1.073 173 L CA 1.285 56.061 54.840 -0.106 0.000 0.744 173 L CB -0.543 41.405 42.059 -0.184 0.000 0.898 173 L HN 0.225 nan 8.230 nan 0.000 0.435 174 E N 0.160 120.345 120.200 -0.026 0.000 2.097 174 E HA -0.299 4.051 4.350 -0.000 0.000 0.196 174 E C 2.049 178.666 176.600 0.027 0.000 1.000 174 E CA 1.323 57.720 56.400 -0.006 0.000 0.804 174 E CB -0.244 29.463 29.700 0.012 0.000 0.740 174 E HN 0.213 nan 8.360 nan 0.000 0.454 175 L N 0.069 121.347 121.223 0.093 0.000 2.456 175 L HA -0.031 4.309 4.340 -0.000 0.000 0.224 175 L C 1.855 178.902 176.870 0.295 0.000 1.148 175 L CA 1.483 56.443 54.840 0.199 0.000 0.825 175 L CB -0.123 42.081 42.059 0.242 0.000 0.937 175 L HN 0.112 nan 8.230 nan 0.000 0.450 176 G N -1.766 107.050 108.800 0.027 0.000 2.673 176 G HA2 0.004 3.964 3.960 -0.000 0.000 0.208 176 G HA3 0.004 3.964 3.960 -0.000 0.000 0.208 176 G C 0.966 175.657 174.900 -0.348 0.000 1.128 176 G CA 0.145 44.951 45.100 -0.489 0.000 0.805 176 G HN 0.406 nan 8.290 nan 0.000 0.526 177 R N 0.673 121.056 120.500 -0.195 0.000 3.924 177 R HA 0.362 4.702 4.340 -0.000 0.000 0.279 177 R C 1.362 177.594 176.300 -0.114 0.000 0.562 177 R CA 1.556 57.575 56.100 -0.135 0.000 1.007 177 R CB -1.828 28.429 30.300 -0.073 0.000 0.920 177 R HN 1.606 nan 8.270 nan 0.000 0.332 178 G N -0.581 108.136 108.800 -0.139 0.000 3.898 178 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.196 178 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.196 178 G C 0.896 175.715 174.900 -0.135 0.000 1.322 178 G CA 0.323 45.362 45.100 -0.102 0.000 0.942 178 G HN 1.047 nan 8.290 nan 0.000 0.400 179 V N 1.229 121.008 119.914 -0.225 0.000 3.645 179 V HA 0.376 4.496 4.120 -0.000 0.000 0.275 179 V C 1.958 177.810 176.094 -0.402 0.000 1.356 179 V CA 1.243 63.389 62.300 -0.257 0.000 1.051 179 V CB 1.076 32.807 31.823 -0.152 0.000 0.828 179 V HN 0.301 nan 8.190 nan 0.000 0.441 180 L N 1.237 122.147 121.223 -0.523 0.000 2.298 180 L HA 0.164 4.504 4.340 -0.000 0.000 0.209 180 L C 1.761 178.574 176.870 -0.096 0.000 1.084 180 L CA 1.710 56.283 54.840 -0.444 0.000 0.816 180 L CB -0.079 41.547 42.059 -0.722 0.000 0.967 180 L HN 0.483 nan 8.230 nan 0.000 0.460 181 D N -1.502 118.841 120.400 -0.096 0.000 2.363 181 D HA -0.029 4.611 4.640 -0.000 0.000 0.214 181 D C 0.671 177.003 176.300 0.054 0.000 1.093 181 D CA -0.174 53.839 54.000 0.022 0.000 0.837 181 D CB -0.203 40.594 40.800 -0.006 0.000 0.948 181 D HN 0.255 nan 8.370 nan 0.000 0.507 182 Q N 2.659 122.456 119.800 -0.006 0.000 2.359 182 Q HA 0.021 4.361 4.340 -0.000 0.000 0.249 182 Q C -0.448 175.586 176.000 0.057 0.000 1.181 182 Q CA -0.021 55.769 55.803 -0.021 0.000 0.897 182 Q CB 0.124 28.794 28.738 -0.113 0.000 1.424 182 Q HN 0.314 nan 8.270 nan 0.000 0.478 183 Q N 1.747 121.643 119.800 0.161 0.000 2.278 183 Q HA 0.495 4.835 4.340 -0.000 0.000 0.257 183 Q C -0.872 175.261 176.000 0.222 0.000 0.928 183 Q CA -0.883 55.103 55.803 0.305 0.000 0.932 183 Q CB 1.808 30.725 28.738 0.299 0.000 1.221 183 Q HN 0.370 nan 8.270 nan 0.000 0.434 184 V N 4.426 124.488 119.914 0.247 0.000 2.394 184 V HA 0.474 4.594 4.120 -0.000 0.000 0.282 184 V C -2.282 173.856 176.094 0.073 0.000 1.031 184 V CA -2.502 59.877 62.300 0.132 0.000 0.881 184 V CB 1.675 33.553 31.823 0.092 0.000 0.982 184 V HN 0.818 nan 8.190 nan 0.000 0.451 185 P HA 0.307 nan 4.420 nan 0.000 0.272 185 P C -2.854 174.342 177.300 -0.173 0.000 1.230 185 P CA -1.391 61.578 63.100 -0.220 0.000 0.788 185 P CB 0.446 32.088 31.700 -0.096 0.000 0.949 186 P HA 0.195 nan 4.420 nan 0.000 0.282 186 P C -0.715 176.530 177.300 -0.093 0.000 1.249 186 P CA -0.479 62.522 63.100 -0.166 0.000 0.806 186 P CB 0.749 32.193 31.700 -0.426 0.000 0.984 187 L N 4.313 125.522 121.223 -0.023 0.000 2.353 187 L HA 0.215 4.555 4.340 -0.000 0.000 0.269 187 L C -0.633 176.232 176.870 -0.009 0.000 1.085 187 L CA -0.621 54.215 54.840 -0.008 0.000 0.938 187 L CB -0.109 41.964 42.059 0.022 0.000 1.312 187 L HN 0.017 nan 8.230 nan 0.000 0.429 188 V N 4.750 124.642 119.914 -0.037 0.000 2.572 188 V HA 0.262 4.382 4.120 -0.000 0.000 0.291 188 V C 0.341 176.436 176.094 0.002 0.000 1.039 188 V CA -0.205 62.073 62.300 -0.037 0.000 1.055 188 V CB 0.593 32.372 31.823 -0.073 0.000 0.969 188 V HN 0.627 nan 8.190 nan 0.000 0.482 189 K N 3.700 124.112 120.400 0.021 0.000 2.668 189 K HA 0.426 4.746 4.320 -0.000 0.000 0.246 189 K C -1.411 175.230 176.600 0.068 0.000 0.976 189 K CA -0.601 55.718 56.287 0.054 0.000 0.902 189 K CB 2.228 34.768 32.500 0.066 0.000 1.172 189 K HN 0.444 nan 8.250 nan 0.000 0.452 190 V N 2.776 122.750 119.914 0.100 0.000 2.427 190 V HA 0.138 4.258 4.120 -0.000 0.000 0.268 190 V C 0.688 176.858 176.094 0.125 0.000 1.046 190 V CA 0.073 62.458 62.300 0.141 0.000 0.970 190 V CB 1.049 33.020 31.823 0.247 0.000 1.001 190 V HN 0.766 nan 8.190 nan 0.000 0.476 191 T N 3.700 118.290 114.554 0.060 0.000 2.804 191 T HA 0.707 5.057 4.350 -0.000 0.000 0.272 191 T C -1.073 173.599 174.700 -0.048 0.000 0.986 191 T CA -0.427 61.675 62.100 0.003 0.000 0.999 191 T CB 1.310 70.187 68.868 0.015 0.000 1.307 191 T HN 1.044 nan 8.240 nan 0.000 0.586 192 H N 0.757 119.639 119.070 -0.313 0.000 3.141 192 H HA 0.268 4.824 4.556 -0.000 0.000 0.309 192 H C -2.047 173.147 175.328 -0.223 0.000 1.083 192 H CA -0.711 55.136 56.048 -0.335 0.000 1.466 192 H CB -0.480 28.916 29.762 -0.611 0.000 2.095 192 H HN 0.760 nan 8.280 nan 0.000 0.467 193 H N 3.355 122.220 119.070 -0.341 0.000 2.489 193 H HA 0.650 5.206 4.556 -0.000 0.000 0.322 193 H C -1.044 174.093 175.328 -0.317 0.000 1.091 193 H CA -0.308 55.539 56.048 -0.334 0.000 1.291 193 H CB 1.108 30.742 29.762 -0.212 0.000 1.436 193 H HN 0.499 nan 8.280 nan 0.000 0.480 194 V N 5.151 124.596 119.914 -0.781 0.000 2.715 194 V HA 0.592 4.712 4.120 -0.000 0.000 0.310 194 V C 0.011 175.726 176.094 -0.631 0.000 1.054 194 V CA -0.201 61.735 62.300 -0.606 0.000 0.928 194 V CB 1.734 33.331 31.823 -0.376 0.000 1.007 194 V HN 1.106 nan 8.190 nan 0.000 0.437 195 T N -1.381 112.938 114.554 -0.392 0.000 2.792 195 T HA 0.325 4.675 4.350 -0.000 0.000 0.303 195 T C 0.908 175.523 174.700 -0.143 0.000 1.310 195 T CA 0.089 62.041 62.100 -0.247 0.000 1.007 195 T CB 1.478 70.220 68.868 -0.210 0.000 1.335 195 T HN 0.692 nan 8.240 nan 0.000 0.504 196 S N 1.040 116.685 115.700 -0.092 0.000 2.368 196 S HA -0.128 4.342 4.470 -0.000 0.000 0.225 196 S C 2.016 176.583 174.600 -0.056 0.000 1.030 196 S CA 1.481 59.645 58.200 -0.060 0.000 0.999 196 S CB -1.264 61.911 63.200 -0.041 0.000 0.844 196 S HN 0.749 nan 8.310 nan 0.000 0.459 197 S N 1.016 116.681 115.700 -0.059 0.000 2.377 197 S HA 0.053 4.523 4.470 -0.000 0.000 0.224 197 S C 0.893 175.459 174.600 -0.057 0.000 1.042 197 S CA 1.328 59.498 58.200 -0.050 0.000 1.086 197 S CB -0.706 62.466 63.200 -0.048 0.000 0.995 197 S HN 0.763 nan 8.310 nan 0.000 0.428 198 V N -0.819 119.046 119.914 -0.082 0.000 3.301 198 V HA 0.423 4.543 4.120 -0.000 0.000 0.291 198 V C -1.824 174.190 176.094 -0.133 0.000 1.549 198 V CA -0.785 61.463 62.300 -0.087 0.000 1.061 198 V CB 1.756 33.533 31.823 -0.077 0.000 1.154 198 V HN 0.294 nan 8.190 nan 0.000 0.466 199 T N 2.488 116.969 114.554 -0.122 0.000 2.770 199 T HA 0.579 4.929 4.350 -0.000 0.000 0.283 199 T C -0.526 174.082 174.700 -0.154 0.000 0.988 199 T CA -0.160 61.848 62.100 -0.153 0.000 0.957 199 T CB 1.099 69.921 68.868 -0.078 0.000 0.930 199 T HN 0.849 nan 8.240 nan 0.000 0.443 200 T N 4.621 119.079 114.554 -0.160 0.000 2.795 200 T HA 0.530 4.880 4.350 -0.000 0.000 0.282 200 T C -0.012 174.615 174.700 -0.121 0.000 0.980 200 T CA -0.646 61.372 62.100 -0.137 0.000 1.012 200 T CB 0.489 69.314 68.868 -0.071 0.000 0.936 200 T HN 0.332 nan 8.240 nan 0.000 0.457 201 L N 3.370 124.484 121.223 -0.181 0.000 2.295 201 L HA 0.606 4.946 4.340 -0.000 0.000 0.285 201 L C 0.457 177.416 176.870 0.147 0.000 1.035 201 L CA -0.825 53.959 54.840 -0.093 0.000 0.806 201 L CB 1.352 43.200 42.059 -0.351 0.000 1.214 201 L HN 0.432 nan 8.230 nan 0.000 0.426 202 R N 2.762 123.377 120.500 0.192 0.000 2.409 202 R HA 0.406 4.746 4.340 -0.000 0.000 0.313 202 R C -1.420 174.978 176.300 0.164 0.000 0.953 202 R CA -0.439 55.753 56.100 0.154 0.000 0.849 202 R CB 1.604 31.848 30.300 -0.093 0.000 1.171 202 R HN 0.734 nan 8.270 nan 0.000 0.458 203 c N 6.489 125.139 118.600 0.084 0.000 2.225 203 c HA 0.505 5.075 4.570 -0.000 0.000 0.323 203 c C -0.166 173.920 174.090 -0.006 0.000 1.164 203 c CA -0.659 55.608 56.329 -0.103 0.000 1.565 203 c CB -0.400 41.755 42.510 -0.592 0.000 2.124 203 c HN 0.857 nan 8.230 nan 0.000 0.461 204 R N 4.204 124.756 120.500 0.087 0.000 2.297 204 R HA 0.603 4.943 4.340 -0.000 0.000 0.308 204 R C -0.106 176.235 176.300 0.069 0.000 1.029 204 R CA -0.087 56.121 56.100 0.179 0.000 0.929 204 R CB 1.263 31.726 30.300 0.272 0.000 1.046 204 R HN 0.784 nan 8.270 nan 0.000 0.461 205 A N 5.262 128.103 122.820 0.035 0.000 2.280 205 A HA 0.362 4.682 4.320 -0.000 0.000 0.320 205 A C -0.131 177.500 177.584 0.078 0.000 1.366 205 A CA -0.624 51.374 52.037 -0.065 0.000 0.938 205 A CB 0.222 19.053 19.000 -0.281 0.000 1.157 205 A HN 0.626 nan 8.150 nan 0.000 0.536 206 L N 1.764 123.047 121.223 0.100 0.000 2.399 206 L HA 0.279 4.619 4.340 -0.000 0.000 0.265 206 L C 0.257 177.265 176.870 0.230 0.000 1.089 206 L CA -0.964 53.976 54.840 0.167 0.000 0.802 206 L CB 0.425 42.548 42.059 0.107 0.000 1.180 206 L HN 0.745 nan 8.230 nan 0.000 0.454 207 N N 1.733 120.543 118.700 0.185 0.000 2.770 207 N HA -0.266 4.474 4.740 -0.000 0.000 0.283 207 N C -0.984 174.647 175.510 0.202 0.000 1.009 207 N CA 0.953 54.081 53.050 0.130 0.000 0.828 207 N CB -1.328 37.198 38.487 0.066 0.000 0.939 207 N HN 0.573 nan 8.380 nan 0.000 0.580 208 Y N -1.524 118.828 120.300 0.087 0.000 2.686 208 Y HA 0.801 5.351 4.550 -0.000 0.000 0.330 208 Y C -0.555 175.538 175.900 0.323 0.000 1.082 208 Y CA -1.586 56.579 58.100 0.109 0.000 1.158 208 Y CB 1.334 39.782 38.460 -0.020 0.000 1.333 208 Y HN 0.127 nan 8.280 nan 0.000 0.519 209 Y N 1.641 122.089 120.300 0.247 0.000 2.457 209 Y HA 0.407 4.957 4.550 -0.000 0.000 0.322 209 Y C -3.032 173.066 175.900 0.331 0.000 1.218 209 Y CA -2.425 55.805 58.100 0.217 0.000 1.116 209 Y CB 1.834 40.384 38.460 0.151 0.000 1.335 209 Y HN 0.561 nan 8.280 nan 0.000 0.452 210 P HA 0.090 nan 4.420 nan 0.000 0.327 210 P C -0.400 176.694 177.300 -0.342 0.000 1.342 210 P CA 0.699 63.391 63.100 -0.680 0.000 0.761 210 P CB 1.073 32.451 31.700 -0.537 0.000 1.675 211 Q N -1.666 117.826 119.800 -0.514 0.000 2.250 211 Q HA 0.045 4.385 4.340 -0.000 0.000 0.200 211 Q C 1.164 177.096 176.000 -0.114 0.000 0.941 211 Q CA 0.228 55.711 55.803 -0.533 0.000 0.872 211 Q CB -0.196 28.068 28.738 -0.790 0.000 0.965 211 Q HN 0.402 nan 8.270 nan 0.000 0.480 212 N N 1.566 120.182 118.700 -0.140 0.000 2.447 212 N HA 0.085 4.825 4.740 -0.000 0.000 0.263 212 N C -1.012 174.468 175.510 -0.049 0.000 1.226 212 N CA 0.677 53.667 53.050 -0.099 0.000 0.906 212 N CB 0.451 38.848 38.487 -0.150 0.000 1.060 212 N HN 0.204 nan 8.380 nan 0.000 0.468 213 I N 1.093 121.654 120.570 -0.015 0.000 2.947 213 I HA 0.206 4.376 4.170 -0.000 0.000 0.301 213 I C -1.313 174.775 176.117 -0.048 0.000 1.453 213 I CA -0.494 60.791 61.300 -0.025 0.000 0.984 213 I CB 2.277 40.263 38.000 -0.023 0.000 1.333 213 I HN 0.297 nan 8.210 nan 0.000 0.475 214 T N 6.897 121.413 114.554 -0.063 0.000 2.812 214 T HA 0.608 4.958 4.350 -0.000 0.000 0.282 214 T C -0.715 173.926 174.700 -0.098 0.000 0.990 214 T CA -0.430 61.636 62.100 -0.057 0.000 0.960 214 T CB 1.093 69.938 68.868 -0.037 0.000 0.948 214 T HN 0.389 nan 8.240 nan 0.000 0.438 215 M N 4.668 124.199 119.600 -0.116 0.000 2.106 215 M HA 0.430 4.910 4.480 -0.000 0.000 0.288 215 M C -0.712 175.394 176.300 -0.323 0.000 0.941 215 M CA -0.803 54.359 55.300 -0.230 0.000 0.934 215 M CB 1.914 34.362 32.600 -0.253 0.000 1.551 215 M HN 0.509 nan 8.290 nan 0.000 0.437 216 K N 1.510 121.688 120.400 -0.370 0.000 2.502 216 K HA 0.615 4.935 4.320 -0.000 0.000 0.257 216 K C -1.841 174.512 176.600 -0.412 0.000 0.938 216 K CA -0.868 55.157 56.287 -0.436 0.000 0.819 216 K CB 1.911 34.427 32.500 0.026 0.000 1.333 216 K HN 0.455 nan 8.250 nan 0.000 0.434 217 W N 1.990 123.069 121.300 -0.369 0.000 2.237 217 W HA 0.426 5.086 4.660 -0.000 0.000 0.335 217 W C -0.254 176.319 176.519 0.091 0.000 1.230 217 W CA -0.728 56.560 57.345 -0.095 0.000 1.253 217 W CB 0.871 30.291 29.460 -0.067 0.000 1.129 217 W HN 0.210 nan 8.180 nan 0.000 0.590 218 L N 3.130 124.607 121.223 0.423 0.000 2.372 218 L HA 0.330 4.670 4.340 -0.000 0.000 0.273 218 L C -0.106 176.940 176.870 0.292 0.000 0.989 218 L CA -1.003 54.011 54.840 0.289 0.000 0.841 218 L CB 1.332 43.494 42.059 0.172 0.000 1.225 218 L HN 0.330 nan 8.230 nan 0.000 0.414 219 K N 4.147 124.692 120.400 0.242 0.000 2.276 219 K HA 0.128 4.448 4.320 -0.000 0.000 0.285 219 K C -0.368 176.196 176.600 -0.059 0.000 1.062 219 K CA -0.251 56.056 56.287 0.033 0.000 0.918 219 K CB 0.560 33.121 32.500 0.102 0.000 1.055 219 K HN 0.547 nan 8.250 nan 0.000 0.477 220 D N 4.291 124.599 120.400 -0.154 0.000 2.751 220 D HA -0.184 4.456 4.640 -0.000 0.000 0.233 220 D C -0.701 175.581 176.300 -0.030 0.000 1.149 220 D CA 1.208 55.149 54.000 -0.098 0.000 0.682 220 D CB -0.652 40.092 40.800 -0.094 0.000 1.068 220 D HN 0.878 nan 8.370 nan 0.000 0.429 221 K N -2.085 118.316 120.400 0.003 0.000 3.160 221 K HA -0.243 4.077 4.320 -0.000 0.000 0.280 221 K C 0.125 176.747 176.600 0.036 0.000 1.154 221 K CA 1.036 57.338 56.287 0.026 0.000 0.822 221 K CB -0.610 31.895 32.500 0.007 0.000 1.239 221 K HN 0.314 nan 8.250 nan 0.000 0.489 222 Q N -0.381 119.450 119.800 0.052 0.000 2.433 222 Q HA 0.393 4.733 4.340 -0.000 0.000 0.279 222 Q C -2.620 173.441 176.000 0.102 0.000 1.105 222 Q CA -2.261 53.579 55.803 0.061 0.000 0.815 222 Q CB 1.641 30.405 28.738 0.043 0.000 1.403 222 Q HN -0.093 nan 8.270 nan 0.000 0.435 223 P HA 0.160 nan 4.420 nan 0.000 0.276 223 P C -0.488 176.904 177.300 0.153 0.000 1.264 223 P CA 0.155 63.334 63.100 0.132 0.000 0.769 223 P CB 0.475 32.235 31.700 0.100 0.000 0.840 224 M N 2.371 122.107 119.600 0.226 0.000 2.114 224 M HA 0.192 4.672 4.480 -0.000 0.000 0.280 224 M C 1.044 177.453 176.300 0.181 0.000 1.209 224 M CA -0.238 55.197 55.300 0.225 0.000 1.044 224 M CB 0.253 33.051 32.600 0.331 0.000 1.404 224 M HN 0.364 nan 8.290 nan 0.000 0.499 225 D N 0.394 120.855 120.400 0.101 0.000 2.253 225 D HA 0.278 4.918 4.640 -0.000 0.000 0.249 225 D C 0.363 176.568 176.300 -0.159 0.000 1.049 225 D CA -0.446 53.556 54.000 0.004 0.000 0.929 225 D CB 1.223 42.013 40.800 -0.017 0.000 1.176 225 D HN 0.658 nan 8.370 nan 0.000 0.437 226 A N 1.947 124.632 122.820 -0.226 0.000 2.076 226 A HA -0.232 4.088 4.320 -0.000 0.000 0.220 226 A C 2.003 179.234 177.584 -0.588 0.000 1.160 226 A CA 1.577 53.301 52.037 -0.522 0.000 0.653 226 A CB -0.661 18.200 19.000 -0.232 0.000 0.801 226 A HN 0.710 nan 8.150 nan 0.000 0.455 227 K N -0.401 119.816 120.400 -0.306 0.000 2.211 227 K HA -0.145 4.175 4.320 -0.000 0.000 0.203 227 K C 1.555 178.035 176.600 -0.200 0.000 1.050 227 K CA 1.185 57.350 56.287 -0.204 0.000 0.945 227 K CB -0.051 32.386 32.500 -0.106 0.000 0.732 227 K HN 0.366 nan 8.250 nan 0.000 0.451 228 E N 0.296 120.360 120.200 -0.227 0.000 2.110 228 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 228 E C 0.475 177.077 176.600 0.003 0.000 0.988 228 E CA 0.935 57.288 56.400 -0.077 0.000 0.804 228 E CB -0.015 29.720 29.700 0.057 0.000 0.745 228 E HN 0.306 nan 8.360 nan 0.000 0.458 229 F N -0.437 119.569 119.950 0.092 0.000 2.611 229 F HA 0.606 5.133 4.527 -0.000 0.000 0.324 229 F C -0.097 175.775 175.800 0.120 0.000 1.061 229 F CA -1.676 56.403 58.000 0.132 0.000 0.954 229 F CB 0.613 39.794 39.000 0.300 0.000 1.301 229 F HN -0.393 nan 8.300 nan 0.000 0.482 230 E N 1.994 122.418 120.200 0.374 0.000 2.371 230 E HA 0.333 4.683 4.350 -0.000 0.000 0.257 230 E C -2.451 174.379 176.600 0.384 0.000 1.134 230 E CA -1.753 54.800 56.400 0.254 0.000 0.919 230 E CB -0.233 29.593 29.700 0.209 0.000 1.025 230 E HN 0.447 nan 8.360 nan 0.000 0.438 231 P HA 0.000 nan 4.420 nan 0.000 0.270 231 P C -1.021 176.406 177.300 0.211 0.000 1.223 231 P CA -0.518 62.724 63.100 0.237 0.000 0.785 231 P CB 0.419 32.194 31.700 0.126 0.000 0.923 232 K N 0.324 120.821 120.400 0.160 0.000 2.524 232 K HA 0.041 4.361 4.320 -0.000 0.000 0.279 232 K C -0.018 176.625 176.600 0.072 0.000 0.993 232 K CA 0.301 56.643 56.287 0.093 0.000 1.030 232 K CB -0.342 32.176 32.500 0.030 0.000 0.891 232 K HN 0.232 nan 8.250 nan 0.000 0.488 233 D N 3.221 123.650 120.400 0.049 0.000 2.493 233 D HA 0.123 4.763 4.640 -0.000 0.000 0.235 233 D C -0.981 175.219 176.300 -0.167 0.000 1.117 233 D CA -0.696 53.282 54.000 -0.037 0.000 0.930 233 D CB 0.337 41.138 40.800 0.001 0.000 1.010 233 D HN 0.353 nan 8.370 nan 0.000 0.514 234 V N 4.606 124.471 119.914 -0.081 0.000 2.521 234 V HA 0.203 4.323 4.120 -0.000 0.000 0.286 234 V C 0.710 176.750 176.094 -0.090 0.000 1.034 234 V CA -0.088 62.176 62.300 -0.061 0.000 1.045 234 V CB 0.538 32.343 31.823 -0.029 0.000 0.974 234 V HN 0.402 nan 8.190 nan 0.000 0.480 235 L N 7.225 128.385 121.223 -0.105 0.000 2.301 235 L HA 0.712 5.052 4.340 -0.000 0.000 0.264 235 L C -2.525 174.358 176.870 0.023 0.000 1.016 235 L CA -1.823 52.957 54.840 -0.099 0.000 0.821 235 L CB 3.012 44.914 42.059 -0.261 0.000 1.346 235 L HN 0.424 nan 8.230 nan 0.000 0.429 236 P HA 0.343 nan 4.420 nan 0.000 0.301 236 P C -1.805 175.383 177.300 -0.186 0.000 1.361 236 P CA -0.768 62.270 63.100 -0.104 0.000 0.994 236 P CB 2.155 33.846 31.700 -0.015 0.000 1.234 237 N N 0.416 118.934 118.700 -0.303 0.000 2.405 237 N HA 0.245 4.985 4.740 -0.000 0.000 0.299 237 N C 0.804 176.195 175.510 -0.199 0.000 1.075 237 N CA -0.386 52.543 53.050 -0.201 0.000 0.884 237 N CB 1.512 39.890 38.487 -0.181 0.000 1.194 237 N HN 0.513 nan 8.380 nan 0.000 0.491 238 G N 0.873 109.598 108.800 -0.125 0.000 3.180 238 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.246 238 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.246 238 G C 0.045 174.886 174.900 -0.099 0.000 0.939 238 G CA 0.065 45.102 45.100 -0.104 0.000 1.920 238 G HN 0.710 nan 8.290 nan 0.000 0.612 239 D N -1.427 118.895 120.400 -0.130 0.000 3.244 239 D HA 0.072 4.712 4.640 -0.000 0.000 0.292 239 D C 1.087 177.320 176.300 -0.111 0.000 1.652 239 D CA 0.151 54.092 54.000 -0.098 0.000 0.803 239 D CB -0.578 40.174 40.800 -0.080 0.000 1.390 239 D HN 0.601 nan 8.370 nan 0.000 0.528 240 G N 0.996 109.707 108.800 -0.149 0.000 2.180 240 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.263 240 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.263 240 G C 0.422 175.226 174.900 -0.160 0.000 0.989 240 G CA 1.086 46.132 45.100 -0.090 0.000 0.692 240 G HN 0.993 nan 8.290 nan 0.000 0.526 241 T N -2.149 112.183 114.554 -0.369 0.000 2.885 241 T HA 0.762 5.112 4.350 -0.000 0.000 0.285 241 T C -0.427 173.868 174.700 -0.674 0.000 1.019 241 T CA -0.915 61.003 62.100 -0.303 0.000 1.010 241 T CB 2.375 71.172 68.868 -0.118 0.000 1.022 241 T HN 0.332 nan 8.240 nan 0.000 0.466 242 Y N 0.211 120.311 120.300 -0.333 0.000 2.659 242 Y HA 0.662 5.212 4.550 -0.000 0.000 0.333 242 Y C 0.135 175.854 175.900 -0.301 0.000 1.064 242 Y CA -1.118 56.736 58.100 -0.410 0.000 1.141 242 Y CB 1.897 39.996 38.460 -0.602 0.000 1.316 242 Y HN 0.891 nan 8.280 nan 0.000 0.509 243 Q N 0.051 119.906 119.800 0.092 0.000 2.320 243 Q HA 0.783 5.123 4.340 -0.000 0.000 0.272 243 Q C -1.415 174.659 176.000 0.123 0.000 1.023 243 Q CA -1.146 54.812 55.803 0.259 0.000 0.855 243 Q CB 2.490 31.278 28.738 0.083 0.000 1.367 243 Q HN 0.890 nan 8.270 nan 0.000 0.406 244 G N 1.669 110.566 108.800 0.161 0.000 2.620 244 G HA2 0.772 4.732 3.960 -0.000 0.000 0.301 244 G HA3 0.772 4.732 3.960 -0.000 0.000 0.301 244 G C -1.856 173.061 174.900 0.027 0.000 1.347 244 G CA -0.793 44.282 45.100 -0.042 0.000 0.971 244 G HN 0.690 nan 8.290 nan 0.000 0.488 245 W N 0.955 122.270 121.300 0.024 0.000 3.031 245 W HA 0.798 5.458 4.660 -0.000 0.000 0.337 245 W C -0.944 175.559 176.519 -0.026 0.000 1.187 245 W CA -2.554 54.778 57.345 -0.022 0.000 1.166 245 W CB 0.594 30.063 29.460 0.015 0.000 1.437 245 W HN 0.670 nan 8.180 nan 0.000 0.551 246 I N 0.213 120.924 120.570 0.236 0.000 2.582 246 I HA 0.814 4.984 4.170 -0.000 0.000 0.292 246 I C -0.652 175.675 176.117 0.350 0.000 1.066 246 I CA -0.871 60.531 61.300 0.169 0.000 1.053 246 I CB 2.377 40.243 38.000 -0.223 0.000 1.241 246 I HN 0.358 nan 8.210 nan 0.000 0.421 247 T N 6.065 120.875 114.554 0.426 0.000 2.925 247 T HA 0.753 5.103 4.350 -0.000 0.000 0.285 247 T C -0.979 173.887 174.700 0.275 0.000 1.021 247 T CA -0.470 61.843 62.100 0.354 0.000 1.042 247 T CB 1.772 70.707 68.868 0.113 0.000 1.037 247 T HN 0.542 nan 8.240 nan 0.000 0.481 248 L N 2.348 123.476 121.223 -0.158 0.000 2.505 248 L HA 0.752 5.092 4.340 -0.000 0.000 0.266 248 L C -0.957 175.635 176.870 -0.463 0.000 0.954 248 L CA -0.499 54.015 54.840 -0.544 0.000 0.852 248 L CB 1.335 42.467 42.059 -1.545 0.000 1.282 248 L HN 0.746 nan 8.230 nan 0.000 0.403 249 A N 4.598 127.232 122.820 -0.311 0.000 2.301 249 A HA 0.793 5.113 4.320 -0.000 0.000 0.298 249 A C -0.702 176.708 177.584 -0.290 0.000 1.185 249 A CA 0.017 51.911 52.037 -0.239 0.000 0.830 249 A CB 0.859 19.778 19.000 -0.136 0.000 1.112 249 A HN 1.367 nan 8.150 nan 0.000 0.508 250 V N -0.307 119.458 119.914 -0.248 0.000 2.971 250 V HA 0.681 4.801 4.120 -0.000 0.000 0.309 250 V C -3.167 172.894 176.094 -0.056 0.000 1.130 250 V CA -2.821 59.367 62.300 -0.187 0.000 0.964 250 V CB 1.684 33.341 31.823 -0.277 0.000 1.029 250 V HN 0.610 nan 8.190 nan 0.000 0.427 251 P HA 0.158 nan 4.420 nan 0.000 0.258 251 P C -2.597 174.720 177.300 0.027 0.000 1.172 251 P CA -0.169 62.942 63.100 0.019 0.000 0.762 251 P CB -0.408 31.319 31.700 0.044 0.000 0.764 252 P HA -0.088 nan 4.420 nan 0.000 0.251 252 P C 1.078 178.399 177.300 0.036 0.000 1.154 252 P CA 1.823 64.926 63.100 0.005 0.000 0.805 252 P CB -0.378 31.312 31.700 -0.016 0.000 0.759 253 G N 3.255 112.098 108.800 0.071 0.000 2.481 253 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.200 253 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.200 253 G C 0.786 175.751 174.900 0.109 0.000 1.012 253 G CA -0.402 44.750 45.100 0.086 0.000 0.676 253 G HN 0.497 nan 8.290 nan 0.000 0.488 254 E N 1.068 121.341 120.200 0.121 0.000 2.463 254 E HA 0.210 4.560 4.350 -0.000 0.000 0.191 254 E C 1.695 178.430 176.600 0.224 0.000 1.083 254 E CA 0.319 56.801 56.400 0.137 0.000 0.872 254 E CB 0.082 29.875 29.700 0.155 0.000 0.966 254 E HN 0.578 nan 8.360 nan 0.000 0.491 255 E N 1.493 121.855 120.200 0.269 0.000 2.094 255 E HA -0.328 4.022 4.350 -0.000 0.000 0.232 255 E C 1.806 178.645 176.600 0.400 0.000 1.055 255 E CA 2.232 58.872 56.400 0.400 0.000 0.923 255 E CB -0.387 29.657 29.700 0.572 0.000 0.815 255 E HN 0.286 nan 8.360 nan 0.000 0.502 256 Q N 0.696 120.634 119.800 0.230 0.000 2.404 256 Q HA -0.191 4.149 4.340 -0.000 0.000 0.214 256 Q C 1.605 177.604 176.000 -0.002 0.000 0.992 256 Q CA 1.681 57.486 55.803 0.002 0.000 0.899 256 Q CB -0.478 28.176 28.738 -0.141 0.000 0.921 256 Q HN 0.232 nan 8.270 nan 0.000 0.453 257 R N -0.787 119.699 120.500 -0.023 0.000 2.280 257 R HA 0.029 4.369 4.340 -0.000 0.000 0.207 257 R C -0.228 175.858 176.300 -0.357 0.000 1.043 257 R CA 0.504 56.462 56.100 -0.238 0.000 1.006 257 R CB 0.059 30.118 30.300 -0.402 0.000 0.885 257 R HN 0.343 nan 8.270 nan 0.000 0.467 258 Y N -0.268 120.083 120.300 0.085 0.000 2.377 258 Y HA 0.241 4.791 4.550 -0.000 0.000 0.339 258 Y C 0.647 176.686 175.900 0.231 0.000 1.011 258 Y CA -0.921 57.259 58.100 0.133 0.000 1.093 258 Y CB 1.855 40.345 38.460 0.050 0.000 1.201 258 Y HN -0.129 nan 8.280 nan 0.000 0.455 259 T N -1.434 113.363 114.554 0.404 0.000 2.926 259 T HA 0.575 4.925 4.350 -0.000 0.000 0.289 259 T C -1.070 173.836 174.700 0.343 0.000 1.054 259 T CA -0.881 61.409 62.100 0.316 0.000 1.015 259 T CB 1.634 70.595 68.868 0.155 0.000 1.167 259 T HN 0.752 nan 8.240 nan 0.000 0.526 260 c N 1.944 120.619 118.600 0.125 0.000 2.340 260 c HA 0.638 5.208 4.570 -0.000 0.000 0.323 260 c C -0.274 173.741 174.090 -0.125 0.000 1.260 260 c CA -0.368 55.875 56.329 -0.144 0.000 1.464 260 c CB 0.200 42.491 42.510 -0.364 0.000 2.156 260 c HN 1.040 nan 8.230 nan 0.000 0.476 261 Q N 4.485 124.198 119.800 -0.145 0.000 2.325 261 Q HA 0.647 4.987 4.340 -0.000 0.000 0.262 261 Q C -1.518 174.400 176.000 -0.136 0.000 0.968 261 Q CA -0.343 55.403 55.803 -0.096 0.000 0.877 261 Q CB 1.432 30.146 28.738 -0.039 0.000 1.253 261 Q HN 0.693 nan 8.270 nan 0.000 0.448 262 V N 4.856 124.703 119.914 -0.112 0.000 2.326 262 V HA 0.291 4.411 4.120 -0.000 0.000 0.281 262 V C -0.571 175.484 176.094 -0.065 0.000 1.015 262 V CA -0.636 61.594 62.300 -0.118 0.000 0.823 262 V CB 1.394 33.128 31.823 -0.148 0.000 1.009 262 V HN 0.817 nan 8.190 nan 0.000 0.436 263 E N 3.994 124.166 120.200 -0.047 0.000 2.249 263 E HA 0.532 4.882 4.350 -0.000 0.000 0.280 263 E C -0.777 175.842 176.600 0.032 0.000 1.016 263 E CA -0.442 55.952 56.400 -0.010 0.000 0.830 263 E CB 1.454 31.143 29.700 -0.019 0.000 1.081 263 E HN 0.661 nan 8.360 nan 0.000 0.395 264 H N 3.510 122.543 119.070 -0.062 0.000 3.123 264 H HA 0.097 4.653 4.556 -0.000 0.000 0.346 264 H C -2.361 172.958 175.328 -0.015 0.000 1.138 264 H CA -1.657 54.362 56.048 -0.050 0.000 1.273 264 H CB 2.085 31.798 29.762 -0.082 0.000 1.926 264 H HN 0.298 nan 8.280 nan 0.000 0.524 265 P HA -0.076 nan 4.420 nan 0.000 0.221 265 P C 1.072 178.484 177.300 0.186 0.000 1.145 265 P CA 1.430 64.516 63.100 -0.024 0.000 0.795 265 P CB -0.116 31.504 31.700 -0.133 0.000 0.775 266 G N -0.681 108.485 108.800 0.610 0.000 3.026 266 G HA2 0.217 4.177 3.960 -0.000 0.000 0.208 266 G HA3 0.217 4.177 3.960 -0.000 0.000 0.208 266 G C 0.436 175.440 174.900 0.173 0.000 1.169 266 G CA -0.021 45.305 45.100 0.377 0.000 0.788 266 G HN 0.233 nan 8.290 nan 0.000 0.533 267 L N -0.251 121.072 121.223 0.167 0.000 2.401 267 L HA 0.372 4.712 4.340 -0.000 0.000 0.266 267 L C 0.137 177.040 176.870 0.055 0.000 0.991 267 L CA -1.048 53.835 54.840 0.072 0.000 0.818 267 L CB 2.191 44.278 42.059 0.045 0.000 1.321 267 L HN -0.069 nan 8.230 nan 0.000 0.413 268 D N 0.969 121.389 120.400 0.033 0.000 2.083 268 D HA -0.092 4.548 4.640 -0.000 0.000 0.199 268 D C 0.065 176.376 176.300 0.018 0.000 0.980 268 D CA 1.622 55.636 54.000 0.024 0.000 0.851 268 D CB 0.196 41.006 40.800 0.017 0.000 0.997 268 D HN 0.497 nan 8.370 nan 0.000 0.449 269 Q N 1.032 120.840 119.800 0.012 0.000 2.266 269 Q HA 0.408 4.748 4.340 -0.000 0.000 0.261 269 Q C -2.420 173.583 176.000 0.005 0.000 0.985 269 Q CA -1.946 53.861 55.803 0.008 0.000 0.873 269 Q CB 0.553 29.294 28.738 0.004 0.000 1.306 269 Q HN 0.016 nan 8.270 nan 0.000 0.447 270 P HA -0.085 nan 4.420 nan 0.000 0.260 270 P C -1.032 176.261 177.300 -0.011 0.000 1.185 270 P CA -0.204 62.893 63.100 -0.004 0.000 0.763 270 P CB 0.348 32.045 31.700 -0.005 0.000 0.776 271 L N 5.380 126.591 121.223 -0.020 0.000 2.331 271 L HA 0.316 4.656 4.340 -0.000 0.000 0.278 271 L C -0.275 176.575 176.870 -0.032 0.000 1.106 271 L CA -0.040 54.785 54.840 -0.026 0.000 0.824 271 L CB 0.023 42.060 42.059 -0.037 0.000 1.142 271 L HN 0.271 nan 8.230 nan 0.000 0.443 272 I N 6.126 126.684 120.570 -0.020 0.000 2.382 272 I HA 0.353 4.523 4.170 -0.000 0.000 0.286 272 I C -0.693 175.421 176.117 -0.006 0.000 1.002 272 I CA -0.731 60.561 61.300 -0.014 0.000 1.135 272 I CB 1.709 39.710 38.000 0.001 0.000 1.288 272 I HN 0.328 nan 8.210 nan 0.000 0.448 273 V N 7.226 127.136 119.914 -0.005 0.000 2.630 273 V HA 0.561 4.681 4.120 -0.000 0.000 0.305 273 V C -0.037 176.095 176.094 0.064 0.000 1.046 273 V CA -0.641 61.670 62.300 0.018 0.000 0.934 273 V CB 2.124 33.952 31.823 0.008 0.000 1.003 273 V HN 0.582 nan 8.190 nan 0.000 0.451 274 I N 0.976 121.587 120.570 0.068 0.000 2.619 274 I HA 0.598 4.768 4.170 -0.000 0.000 0.292 274 I C -0.440 175.732 176.117 0.092 0.000 1.100 274 I CA -0.763 60.584 61.300 0.078 0.000 1.043 274 I CB 2.035 40.024 38.000 -0.019 0.000 1.239 274 I HN 0.867 nan 8.210 nan 0.000 0.420 275 W N 0.000 121.300 121.300 -0.000 0.000 2.388 275 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 275 W CA 0.000 57.327 57.345 -0.031 0.000 1.226 275 W CB 0.000 29.410 29.460 -0.084 0.000 1.126 275 W HN 0.000 nan 8.180 nan 0.000 0.535