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 3hrh_1_A DATA FIRST_RESID 7 DATA SEQUENCE PVEYLQVPSA SMGRDIKVQF QGGGPHAVYL LDGLRAQDDY NGWDINTPAF DATA SEQUENCE EEYYQSGLSV IMPVGGQSSF YTDWYQPSQS NGQNYTYKWE TFLTREMPAW DATA SEQUENCE LQANKGVSPT GNAAVGLSMS GGSALILAAY YPQQFPYAAS LSGFLNPSEG DATA SEQUENCE WWPTLIGLAM NDSGGYNANS MWGPSSDPAW KRNDPMVQIP RLVANNTRIW DATA SEQUENCE VYCGNGTPSD LGGDNIPAKF LEGLTLRTNQ TFRDTYAADG GRNGVFNFPP DATA SEQUENCE NGTHSWPYWN EQLVAMKADI QHVLNG 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.229 177.300 -0.118 0.000 1.155 7 P CA 0.000 63.072 63.100 -0.047 0.000 0.800 7 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 8 V N 2.291 122.086 119.914 -0.198 0.000 2.546 8 V HA 0.286 4.406 4.120 0.000 0.000 0.284 8 V C 0.681 176.727 176.094 -0.081 0.000 1.050 8 V CA -0.011 62.102 62.300 -0.312 0.000 0.981 8 V CB 1.348 32.845 31.823 -0.542 0.000 0.990 8 V HN 0.502 nan 8.190 nan 0.000 0.474 9 E N 2.695 122.905 120.200 0.016 0.000 2.183 9 E HA 0.340 4.690 4.350 0.000 0.000 0.271 9 E C -1.550 175.186 176.600 0.226 0.000 0.919 9 E CA -0.708 55.787 56.400 0.159 0.000 0.781 9 E CB 2.186 32.030 29.700 0.240 0.000 1.140 9 E HN 0.641 nan 8.360 nan 0.000 0.402 10 Y N 3.779 124.144 120.300 0.108 0.000 2.700 10 Y HA 0.279 4.829 4.550 0.000 0.000 0.333 10 Y C -0.964 174.981 175.900 0.076 0.000 1.036 10 Y CA -0.430 57.733 58.100 0.104 0.000 1.287 10 Y CB 0.117 38.632 38.460 0.092 0.000 1.132 10 Y HN 0.379 nan 8.280 nan 0.000 0.510 11 L N 4.269 125.438 121.223 -0.090 0.000 2.399 11 L HA 0.473 4.814 4.340 0.000 0.000 0.265 11 L C -0.306 176.404 176.870 -0.267 0.000 1.089 11 L CA -0.824 53.952 54.840 -0.107 0.000 0.802 11 L CB 1.174 43.182 42.059 -0.086 0.000 1.180 11 L HN 0.369 nan 8.230 nan 0.000 0.454 12 Q N 1.586 121.228 119.800 -0.264 0.000 2.394 12 Q HA 0.381 4.721 4.340 0.000 0.000 0.261 12 Q C -1.361 174.340 176.000 -0.498 0.000 1.023 12 Q CA -0.457 55.172 55.803 -0.290 0.000 0.720 12 Q CB 2.435 31.086 28.738 -0.145 0.000 1.241 12 Q HN 0.363 nan 8.270 nan 0.000 0.483 13 V N 4.206 123.773 119.914 -0.579 0.000 2.432 13 V HA 0.313 4.434 4.120 0.000 0.000 0.275 13 V C -2.168 173.701 176.094 -0.374 0.000 1.043 13 V CA -1.938 59.874 62.300 -0.812 0.000 0.925 13 V CB 1.073 32.528 31.823 -0.614 0.000 0.985 13 V HN 0.556 nan 8.190 nan 0.000 0.466 14 P HA 0.225 nan 4.420 nan 0.000 0.275 14 P C -0.626 176.659 177.300 -0.024 0.000 1.228 14 P CA -0.133 62.888 63.100 -0.132 0.000 0.786 14 P CB 0.782 32.449 31.700 -0.056 0.000 0.927 15 S N 1.395 117.070 115.700 -0.041 0.000 2.746 15 S HA 0.512 4.982 4.470 0.000 0.000 0.273 15 S C 0.918 175.499 174.600 -0.032 0.000 1.172 15 S CA -0.300 57.908 58.200 0.014 0.000 1.116 15 S CB 0.040 63.189 63.200 -0.084 0.000 1.057 15 S HN 0.371 nan 8.310 nan 0.000 0.483 16 A N 3.585 126.408 122.820 0.005 0.000 1.902 16 A HA -0.037 4.283 4.320 0.000 0.000 0.217 16 A C 2.326 179.912 177.584 0.003 0.000 1.181 16 A CA 2.112 54.149 52.037 0.000 0.000 0.623 16 A CB -1.111 17.900 19.000 0.018 0.000 0.818 16 A HN 1.300 nan 8.150 nan 0.000 0.443 17 S N -0.525 115.188 115.700 0.021 0.000 2.382 17 S HA -0.119 4.351 4.470 0.000 0.000 0.228 17 S C 1.743 176.356 174.600 0.021 0.000 1.027 17 S CA 1.778 60.000 58.200 0.037 0.000 0.991 17 S CB -0.440 62.797 63.200 0.062 0.000 0.823 17 S HN 0.509 nan 8.310 nan 0.000 0.469 18 M N 0.594 120.169 119.600 -0.042 0.000 2.371 18 M HA 0.292 4.772 4.480 0.000 0.000 0.246 18 M C 1.256 177.450 176.300 -0.177 0.000 1.103 18 M CA 0.419 55.670 55.300 -0.081 0.000 1.010 18 M CB 0.392 32.869 32.600 -0.204 0.000 1.457 18 M HN 0.555 nan 8.290 nan 0.000 0.486 19 G N 3.540 112.263 108.800 -0.129 0.000 2.273 19 G HA2 -0.277 3.683 3.960 0.000 0.000 0.280 19 G HA3 -0.277 3.683 3.960 0.000 0.000 0.280 19 G C -0.065 174.714 174.900 -0.201 0.000 1.047 19 G CA 0.801 45.822 45.100 -0.131 0.000 0.869 19 G HN 0.624 nan 8.290 nan 0.000 0.502 20 R N -2.230 118.129 120.500 -0.234 0.000 2.774 20 R HA 0.482 4.823 4.340 0.000 0.000 0.279 20 R C -1.904 174.247 176.300 -0.248 0.000 1.022 20 R CA -1.093 54.854 56.100 -0.254 0.000 0.855 20 R CB 0.257 30.337 30.300 -0.367 0.000 1.279 20 R HN -0.042 nan 8.270 nan 0.000 0.485 21 D N 1.112 121.381 120.400 -0.219 0.000 2.304 21 D HA 0.329 4.970 4.640 0.000 0.000 0.250 21 D C -0.090 176.042 176.300 -0.280 0.000 1.107 21 D CA -0.014 53.853 54.000 -0.221 0.000 0.885 21 D CB 0.931 41.629 40.800 -0.170 0.000 1.192 21 D HN 0.284 nan 8.370 nan 0.000 0.436 22 I N 1.967 122.337 120.570 -0.334 0.000 2.339 22 I HA 0.142 4.312 4.170 0.000 0.000 0.290 22 I C 0.625 176.589 176.117 -0.254 0.000 0.994 22 I CA -0.679 60.379 61.300 -0.403 0.000 1.191 22 I CB 1.004 38.442 38.000 -0.938 0.000 1.343 22 I HN 0.035 nan 8.210 nan 0.000 0.458 23 K N 4.841 125.120 120.400 -0.202 0.000 2.401 23 K HA 0.444 4.764 4.320 0.000 0.000 0.278 23 K C -0.700 175.764 176.600 -0.226 0.000 1.018 23 K CA -0.201 55.913 56.287 -0.288 0.000 0.981 23 K CB 1.066 33.382 32.500 -0.307 0.000 0.933 23 K HN 0.299 nan 8.250 nan 0.000 0.477 24 V N 3.544 123.282 119.914 -0.293 0.000 2.569 24 V HA 0.111 4.231 4.120 0.000 0.000 0.301 24 V C -0.643 175.396 176.094 -0.090 0.000 1.044 24 V CA -0.962 61.275 62.300 -0.106 0.000 0.874 24 V CB 1.678 33.482 31.823 -0.031 0.000 1.002 24 V HN 0.716 nan 8.190 nan 0.000 0.424 25 Q N 3.986 123.825 119.800 0.065 0.000 2.279 25 Q HA 0.556 4.896 4.340 0.000 0.000 0.256 25 Q C -1.180 175.041 176.000 0.368 0.000 0.937 25 Q CA -0.118 55.830 55.803 0.243 0.000 0.933 25 Q CB 1.801 30.811 28.738 0.454 0.000 1.189 25 Q HN 0.634 nan 8.270 nan 0.000 0.417 26 F N 2.111 122.130 119.950 0.115 0.000 2.565 26 F HA 0.317 4.845 4.527 0.000 0.000 0.313 26 F C -1.185 174.612 175.800 -0.005 0.000 1.091 26 F CA -0.650 57.407 58.000 0.094 0.000 0.915 26 F CB 1.915 40.957 39.000 0.069 0.000 1.208 26 F HN 0.407 nan 8.300 nan 0.000 0.453 27 Q N 4.553 123.732 119.800 -1.035 0.000 2.337 27 Q HA 0.517 4.857 4.340 0.000 0.000 0.260 27 Q C -0.473 174.851 176.000 -1.128 0.000 0.982 27 Q CA -0.749 54.531 55.803 -0.872 0.000 0.734 27 Q CB 1.568 30.031 28.738 -0.459 0.000 1.272 27 Q HN 1.023 nan 8.270 nan 0.000 0.461 28 G N 0.775 108.987 108.800 -0.980 0.000 2.667 28 G HA2 0.461 4.421 3.960 0.000 0.000 0.250 28 G HA3 0.461 4.421 3.960 0.000 0.000 0.250 28 G C 0.577 175.359 174.900 -0.196 0.000 1.212 28 G CA 0.210 45.066 45.100 -0.408 0.000 0.874 28 G HN 0.958 nan 8.290 nan 0.000 0.561 29 G N -1.841 106.911 108.800 -0.079 0.000 4.470 29 G HA2 0.550 4.511 3.960 0.000 0.000 0.220 29 G HA3 0.550 4.511 3.960 0.000 0.000 0.220 29 G C 0.219 175.091 174.900 -0.047 0.000 0.780 29 G CA 0.690 45.739 45.100 -0.087 0.000 0.977 29 G HN 2.043 nan 8.290 nan 0.000 0.749 30 G N -0.410 108.384 108.800 -0.010 0.000 2.340 30 G HA2 0.567 4.527 3.960 0.000 0.000 0.300 30 G HA3 0.567 4.527 3.960 0.000 0.000 0.300 30 G C -2.069 172.816 174.900 -0.024 0.000 1.488 30 G CA 0.267 45.354 45.100 -0.022 0.000 0.878 30 G HN 0.053 nan 8.290 nan 0.000 0.618 31 P HA -0.023 nan 4.420 nan 0.000 0.221 31 P C 0.047 177.216 177.300 -0.220 0.000 1.150 31 P CA 0.914 63.883 63.100 -0.217 0.000 0.800 31 P CB 0.103 31.582 31.700 -0.368 0.000 0.787 32 H N 0.281 119.385 119.070 0.057 0.000 2.467 32 H HA 0.629 5.186 4.556 0.000 0.000 0.331 32 H C 0.095 175.485 175.328 0.105 0.000 1.120 32 H CA -0.773 55.318 56.048 0.071 0.000 1.270 32 H CB 1.653 31.441 29.762 0.044 0.000 1.466 32 H HN 0.069 nan 8.280 nan 0.000 0.504 33 A N 2.124 125.116 122.820 0.286 0.000 2.423 33 A HA 0.563 4.883 4.320 0.000 0.000 0.304 33 A C -0.768 176.974 177.584 0.264 0.000 1.104 33 A CA -0.695 51.494 52.037 0.253 0.000 0.757 33 A CB 1.373 20.538 19.000 0.275 0.000 1.313 33 A HN 0.415 nan 8.150 nan 0.000 0.423 34 V N 1.980 121.975 119.914 0.134 0.000 2.328 34 V HA 0.235 4.355 4.120 0.000 0.000 0.278 34 V C -1.282 174.857 176.094 0.076 0.000 1.021 34 V CA -0.295 62.024 62.300 0.031 0.000 0.838 34 V CB 0.273 31.937 31.823 -0.266 0.000 0.999 34 V HN 0.672 nan 8.190 nan 0.000 0.447 35 Y N 5.433 125.695 120.300 -0.062 0.000 2.539 35 Y HA 0.368 4.918 4.550 0.000 0.000 0.352 35 Y C 0.374 176.130 175.900 -0.240 0.000 1.004 35 Y CA -0.745 57.311 58.100 -0.072 0.000 1.278 35 Y CB 0.529 39.001 38.460 0.020 0.000 1.136 35 Y HN 0.452 nan 8.280 nan 0.000 0.528 36 L N 6.072 127.174 121.223 -0.202 0.000 2.270 36 L HA 0.324 4.664 4.340 0.000 0.000 0.286 36 L C -0.356 176.447 176.870 -0.110 0.000 1.059 36 L CA -0.233 54.357 54.840 -0.417 0.000 0.839 36 L CB 0.229 41.755 42.059 -0.888 0.000 1.221 36 L HN 0.446 nan 8.230 nan 0.000 0.431 37 L N 2.296 123.487 121.223 -0.053 0.000 2.395 37 L HA 0.294 4.634 4.340 0.000 0.000 0.269 37 L C 0.425 177.449 176.870 0.256 0.000 1.133 37 L CA -0.282 54.480 54.840 -0.130 0.000 0.812 37 L CB 0.841 42.611 42.059 -0.482 0.000 1.125 37 L HN 0.506 nan 8.230 nan 0.000 0.452 38 D N 0.576 121.154 120.400 0.297 0.000 2.451 38 D HA 0.372 5.012 4.640 0.000 0.000 0.259 38 D C 0.117 176.478 176.300 0.101 0.000 1.201 38 D CA -0.100 54.062 54.000 0.269 0.000 1.028 38 D CB 1.708 42.641 40.800 0.221 0.000 1.095 38 D HN 0.558 nan 8.370 nan 0.000 0.539 39 G N -0.335 108.468 108.800 0.006 0.000 2.531 39 G HA2 0.221 4.181 3.960 0.000 0.000 0.281 39 G HA3 0.221 4.181 3.960 0.000 0.000 0.281 39 G C 0.808 175.620 174.900 -0.146 0.000 1.382 39 G CA -0.394 44.625 45.100 -0.135 0.000 1.045 39 G HN 0.450 nan 8.290 nan 0.000 0.533 40 L N -0.711 120.426 121.223 -0.143 0.000 2.079 40 L HA 0.012 4.352 4.340 0.000 0.000 0.210 40 L C 2.341 179.150 176.870 -0.101 0.000 1.081 40 L CA 1.561 56.297 54.840 -0.175 0.000 0.752 40 L CB -0.141 41.876 42.059 -0.071 0.000 0.896 40 L HN 0.425 nan 8.230 nan 0.000 0.433 41 R N 0.039 120.539 120.500 0.000 0.000 2.978 41 R HA 0.367 4.707 4.340 0.000 0.000 0.298 41 R C 0.341 176.662 176.300 0.035 0.000 1.296 41 R CA 0.187 56.311 56.100 0.040 0.000 1.181 41 R CB -0.236 30.127 30.300 0.105 0.000 1.348 41 R HN 0.313 nan 8.270 nan 0.000 0.585 42 A N 1.537 124.336 122.820 -0.034 0.000 2.566 42 A HA -0.038 4.283 4.320 0.000 0.000 0.245 42 A C 0.226 177.811 177.584 0.002 0.000 1.056 42 A CA 0.366 52.387 52.037 -0.027 0.000 0.757 42 A CB 0.221 19.132 19.000 -0.148 0.000 0.979 42 A HN 0.380 nan 8.150 nan 0.000 0.508 43 Q N 0.879 120.706 119.800 0.045 0.000 2.212 43 Q HA 0.226 4.566 4.340 0.000 0.000 0.238 43 Q C -0.375 175.659 176.000 0.058 0.000 0.955 43 Q CA -0.809 55.030 55.803 0.060 0.000 0.906 43 Q CB 0.853 29.639 28.738 0.081 0.000 1.215 43 Q HN 0.720 nan 8.270 nan 0.000 0.478 44 D N 0.307 120.742 120.400 0.057 0.000 2.349 44 D HA -0.089 4.551 4.640 0.000 0.000 0.215 44 D C 0.654 176.960 176.300 0.011 0.000 1.016 44 D CA 0.656 54.685 54.000 0.048 0.000 0.870 44 D CB 0.237 41.069 40.800 0.053 0.000 0.917 44 D HN 0.518 nan 8.370 nan 0.000 0.524 45 D N -1.193 119.198 120.400 -0.015 0.000 2.566 45 D HA -0.081 4.559 4.640 0.000 0.000 0.253 45 D C 0.092 176.131 176.300 -0.435 0.000 0.992 45 D CA 0.558 54.440 54.000 -0.198 0.000 0.940 45 D CB -0.108 40.615 40.800 -0.128 0.000 1.095 45 D HN 0.102 nan 8.370 nan 0.000 0.480 46 Y N -0.123 120.272 120.300 0.158 0.000 2.534 46 Y HA 0.303 4.853 4.550 0.000 0.000 0.345 46 Y C 0.185 176.148 175.900 0.106 0.000 1.031 46 Y CA -1.372 56.830 58.100 0.170 0.000 1.022 46 Y CB 1.319 39.856 38.460 0.129 0.000 1.292 46 Y HN -0.137 nan 8.280 nan 0.000 0.459 47 N N 0.730 119.597 118.700 0.279 0.000 2.518 47 N HA 0.017 4.757 4.740 0.000 0.000 0.266 47 N C 1.136 176.700 175.510 0.090 0.000 1.196 47 N CA 0.919 54.082 53.050 0.188 0.000 0.947 47 N CB 1.752 40.365 38.487 0.210 0.000 1.098 47 N HN 1.020 nan 8.380 nan 0.000 0.450 48 G N 2.340 111.153 108.800 0.020 0.000 2.475 48 G HA2 -0.257 3.704 3.960 0.000 0.000 0.220 48 G HA3 -0.257 3.704 3.960 0.000 0.000 0.220 48 G C 1.096 175.515 174.900 -0.801 0.000 1.125 48 G CA 0.404 45.296 45.100 -0.347 0.000 0.755 48 G HN 0.765 nan 8.290 nan 0.000 0.565 49 W N 0.321 121.408 121.300 -0.356 0.000 2.388 49 W HA 0.085 4.746 4.660 0.001 0.000 0.294 49 W C 2.213 178.535 176.519 -0.328 0.000 1.212 49 W CA 0.890 58.054 57.345 -0.302 0.000 1.271 49 W CB -0.031 29.351 29.460 -0.131 0.000 1.126 49 W HN 0.198 nan 8.180 nan 0.000 0.535 50 D N -0.072 120.306 120.400 -0.037 0.000 2.194 50 D HA -0.099 4.542 4.640 0.000 0.000 0.204 50 D C 1.876 178.118 176.300 -0.096 0.000 0.964 50 D CA 1.088 55.068 54.000 -0.033 0.000 0.846 50 D CB -0.187 40.686 40.800 0.122 0.000 0.962 50 D HN 0.088 nan 8.370 nan 0.000 0.490 51 I N 0.179 120.643 120.570 -0.176 0.000 2.439 51 I HA -0.113 4.057 4.170 0.000 0.000 0.251 51 I C 1.380 177.316 176.117 -0.302 0.000 1.139 51 I CA 0.757 61.925 61.300 -0.220 0.000 1.438 51 I CB -0.057 37.816 38.000 -0.211 0.000 1.085 51 I HN 0.042 nan 8.210 nan 0.000 0.427 52 N N -0.268 118.141 118.700 -0.485 0.000 2.181 52 N HA 0.076 4.816 4.740 0.000 0.000 0.207 52 N C 0.457 175.838 175.510 -0.215 0.000 1.182 52 N CA 0.428 53.200 53.050 -0.464 0.000 0.893 52 N CB 1.140 39.035 38.487 -0.986 0.000 1.032 52 N HN 0.357 nan 8.380 nan 0.000 0.513 53 T N -2.030 112.452 114.554 -0.121 0.000 2.841 53 T HA 0.460 4.810 4.350 0.000 0.000 0.296 53 T C -2.932 171.798 174.700 0.050 0.000 1.166 53 T CA -1.418 60.705 62.100 0.037 0.000 1.007 53 T CB 2.610 71.608 68.868 0.217 0.000 1.253 53 T HN -0.296 nan 8.240 nan 0.000 0.511 54 P HA 0.411 nan 4.420 nan 0.000 0.243 54 P C 1.112 178.479 177.300 0.111 0.000 1.672 54 P CA -0.240 62.908 63.100 0.081 0.000 1.000 54 P CB -0.277 31.462 31.700 0.065 0.000 1.562 55 A N -0.135 122.736 122.820 0.085 0.000 1.884 55 A HA -0.254 4.066 4.320 0.000 0.000 0.219 55 A C 1.891 179.499 177.584 0.040 0.000 1.197 55 A CA 1.705 53.747 52.037 0.008 0.000 0.637 55 A CB -1.775 17.124 19.000 -0.168 0.000 0.827 55 A HN 0.202 nan 8.150 nan 0.000 0.450 56 F N -0.499 119.480 119.950 0.049 0.000 2.069 56 F HA -0.229 4.298 4.527 0.000 0.000 0.298 56 F C 2.568 178.428 175.800 0.101 0.000 1.113 56 F CA 1.724 59.752 58.000 0.046 0.000 1.214 56 F CB -0.212 38.795 39.000 0.012 0.000 0.978 56 F HN 0.436 nan 8.300 nan 0.000 0.474 57 E N 0.642 121.003 120.200 0.267 0.000 2.110 57 E HA -0.248 4.103 4.350 0.000 0.000 0.193 57 E C 1.804 178.512 176.600 0.180 0.000 0.988 57 E CA 1.505 57.996 56.400 0.151 0.000 0.804 57 E CB -0.145 29.593 29.700 0.062 0.000 0.745 57 E HN 0.497 nan 8.360 nan 0.000 0.458 58 E N -0.939 119.375 120.200 0.190 0.000 2.204 58 E HA -0.158 4.192 4.350 0.000 0.000 0.194 58 E C 0.801 177.455 176.600 0.089 0.000 0.989 58 E CA 0.793 57.280 56.400 0.144 0.000 0.824 58 E CB 0.076 29.884 29.700 0.180 0.000 0.756 58 E HN 0.393 nan 8.360 nan 0.000 0.477 59 Y N -1.355 118.982 120.300 0.062 0.000 2.507 59 Y HA 0.096 4.647 4.550 0.000 0.000 0.254 59 Y C -0.155 175.793 175.900 0.081 0.000 1.171 59 Y CA -0.728 57.393 58.100 0.035 0.000 1.238 59 Y CB 0.065 38.519 38.460 -0.011 0.000 1.148 59 Y HN -0.001 nan 8.280 nan 0.000 0.525 60 Y N 2.559 122.912 120.300 0.088 0.000 2.632 60 Y HA 0.046 4.597 4.550 0.001 0.000 0.329 60 Y C 0.774 176.671 175.900 -0.006 0.000 1.174 60 Y CA -0.121 58.000 58.100 0.035 0.000 1.469 60 Y CB -0.035 38.438 38.460 0.022 0.000 1.242 60 Y HN 0.322 nan 8.280 nan 0.000 0.540 61 Q N 3.058 122.577 119.800 -0.469 0.000 2.460 61 Q HA -0.229 4.111 4.340 0.000 0.000 0.311 61 Q C 0.499 176.392 176.000 -0.179 0.000 1.396 61 Q CA 0.892 56.467 55.803 -0.380 0.000 0.838 61 Q CB -1.582 26.883 28.738 -0.455 0.000 1.140 61 Q HN 0.798 nan 8.270 nan 0.000 0.415 62 S N -2.441 113.186 115.700 -0.122 0.000 2.559 62 S HA 0.418 4.888 4.470 0.000 0.000 0.226 62 S C 1.207 175.768 174.600 -0.065 0.000 1.000 62 S CA 0.423 58.558 58.200 -0.108 0.000 0.948 62 S CB 1.268 64.377 63.200 -0.152 0.000 0.870 62 S HN 1.097 nan 8.310 nan 0.000 0.497 63 G N 1.014 109.775 108.800 -0.064 0.000 2.143 63 G HA2 -0.215 3.746 3.960 0.000 0.000 0.248 63 G HA3 -0.215 3.746 3.960 0.000 0.000 0.248 63 G C -0.239 174.665 174.900 0.006 0.000 0.991 63 G CA 0.550 45.628 45.100 -0.037 0.000 0.689 63 G HN 0.572 nan 8.290 nan 0.000 0.522 64 L N 0.134 121.374 121.223 0.028 0.000 2.388 64 L HA 0.689 5.029 4.340 0.000 0.000 0.264 64 L C 0.231 177.140 176.870 0.065 0.000 0.998 64 L CA -0.956 53.933 54.840 0.082 0.000 0.817 64 L CB 2.305 44.452 42.059 0.145 0.000 1.338 64 L HN 0.077 nan 8.230 nan 0.000 0.414 65 S N 0.714 116.459 115.700 0.075 0.000 2.585 65 S HA 0.641 5.111 4.470 0.000 0.000 0.277 65 S C -0.477 174.140 174.600 0.029 0.000 1.241 65 S CA -0.555 57.662 58.200 0.027 0.000 1.041 65 S CB 1.869 65.173 63.200 0.174 0.000 0.987 65 S HN 0.268 nan 8.310 nan 0.000 0.512 66 V N 3.739 123.628 119.914 -0.042 0.000 2.448 66 V HA 0.507 4.627 4.120 0.000 0.000 0.295 66 V C -0.586 175.568 176.094 0.100 0.000 1.025 66 V CA -0.505 61.792 62.300 -0.005 0.000 0.859 66 V CB 1.249 33.103 31.823 0.052 0.000 0.988 66 V HN 0.733 nan 8.190 nan 0.000 0.431 67 I N 5.510 126.106 120.570 0.043 0.000 2.410 67 I HA 0.473 4.643 4.170 0.000 0.000 0.286 67 I C -0.354 175.759 176.117 -0.006 0.000 1.009 67 I CA -0.270 61.077 61.300 0.079 0.000 1.111 67 I CB 1.694 39.600 38.000 -0.157 0.000 1.262 67 I HN 0.449 nan 8.210 nan 0.000 0.443 68 M N 8.701 128.362 119.600 0.101 0.000 2.131 68 M HA 0.339 4.819 4.480 0.000 0.000 0.345 68 M C -2.510 173.876 176.300 0.143 0.000 1.060 68 M CA -1.697 53.652 55.300 0.081 0.000 1.011 68 M CB 1.205 33.857 32.600 0.086 0.000 1.328 68 M HN 0.156 nan 8.290 nan 0.000 0.396 69 P HA 0.158 nan 4.420 nan 0.000 0.272 69 P C -0.741 176.699 177.300 0.232 0.000 1.223 69 P CA -0.211 63.055 63.100 0.277 0.000 0.784 69 P CB 1.243 33.240 31.700 0.495 0.000 0.923 70 V N 1.762 121.804 119.914 0.213 0.000 2.513 70 V HA 0.719 4.840 4.120 0.000 0.000 0.299 70 V C 0.802 177.001 176.094 0.175 0.000 1.035 70 V CA 0.636 63.020 62.300 0.140 0.000 0.889 70 V CB 0.605 32.452 31.823 0.041 0.000 0.988 70 V HN 1.149 nan 8.190 nan 0.000 0.440 71 G N 2.965 111.807 108.800 0.070 0.000 2.610 71 G HA2 0.427 4.387 3.960 0.000 0.000 0.304 71 G HA3 0.427 4.387 3.960 0.000 0.000 0.304 71 G C 0.538 175.272 174.900 -0.277 0.000 1.309 71 G CA -0.218 44.907 45.100 0.043 0.000 0.906 71 G HN 2.250 nan 8.290 nan 0.000 0.521 72 G N -1.257 107.381 108.800 -0.271 0.000 2.140 72 G HA2 0.058 4.019 3.960 0.000 0.000 0.211 72 G HA3 0.058 4.019 3.960 0.000 0.000 0.211 72 G C 0.413 174.798 174.900 -0.859 0.000 1.013 72 G CA 1.330 45.850 45.100 -0.967 0.000 0.705 72 G HN 1.616 nan 8.290 nan 0.000 0.508 73 Q N 0.224 119.772 119.800 -0.420 0.000 2.269 73 Q HA 0.348 4.688 4.340 0.000 0.000 0.300 73 Q C 1.239 176.862 176.000 -0.627 0.000 1.070 73 Q CA 1.003 56.582 55.803 -0.374 0.000 0.957 73 Q CB -0.051 28.627 28.738 -0.101 0.000 1.131 73 Q HN 0.938 nan 8.270 nan 0.000 0.377 74 S N 1.361 116.760 115.700 -0.501 0.000 3.445 74 S HA -0.237 4.233 4.470 0.000 0.000 0.319 74 S C 0.824 175.261 174.600 -0.272 0.000 1.209 74 S CA 1.001 58.976 58.200 -0.374 0.000 0.934 74 S CB -1.712 61.374 63.200 -0.189 0.000 0.999 74 S HN 0.923 nan 8.310 nan 0.000 0.582 75 S N -0.158 115.164 115.700 -0.631 0.000 2.478 75 S HA 0.233 4.703 4.470 0.000 0.000 0.222 75 S C 0.875 175.413 174.600 -0.104 0.000 1.008 75 S CA 0.653 58.527 58.200 -0.543 0.000 0.928 75 S CB -0.536 61.690 63.200 -1.623 0.000 0.781 75 S HN 0.741 nan 8.310 nan 0.000 0.518 76 F N -0.270 119.410 119.950 -0.451 0.000 2.973 76 F HA -0.277 4.250 4.527 0.000 0.000 0.299 76 F C 0.165 175.943 175.800 -0.038 0.000 0.737 76 F CA 0.586 58.454 58.000 -0.221 0.000 1.151 76 F CB -2.711 36.113 39.000 -0.292 0.000 1.440 76 F HN 0.282 nan 8.300 nan 0.000 0.367 77 Y N -1.520 118.693 120.300 -0.146 0.000 3.491 77 Y HA -0.317 4.234 4.550 0.001 0.000 0.215 77 Y C 0.987 177.037 175.900 0.250 0.000 1.219 77 Y CA 1.164 59.247 58.100 -0.028 0.000 1.485 77 Y CB -1.701 36.742 38.460 -0.028 0.000 1.450 77 Y HN 0.403 nan 8.280 nan 0.000 0.603 78 T N -0.903 113.879 114.554 0.380 0.000 2.905 78 T HA 0.474 4.825 4.350 0.000 0.000 0.283 78 T C -0.523 174.459 174.700 0.470 0.000 1.031 78 T CA -0.777 61.571 62.100 0.413 0.000 1.002 78 T CB 1.163 70.270 68.868 0.398 0.000 1.200 78 T HN 0.036 nan 8.240 nan 0.000 0.560 79 D N 1.635 122.259 120.400 0.373 0.000 2.317 79 D HA 0.326 4.966 4.640 0.000 0.000 0.234 79 D C -0.742 175.749 176.300 0.318 0.000 1.112 79 D CA -0.105 54.102 54.000 0.344 0.000 0.840 79 D CB 0.310 41.239 40.800 0.215 0.000 1.078 79 D HN 0.331 nan 8.370 nan 0.000 0.486 80 W N 1.818 123.158 121.300 0.068 0.000 2.161 80 W HA 0.118 4.778 4.660 -0.000 0.000 0.344 80 W C 1.212 177.752 176.519 0.034 0.000 1.262 80 W CA -0.540 56.811 57.345 0.011 0.000 1.270 80 W CB -0.040 29.478 29.460 0.097 0.000 1.126 80 W HN 0.490 nan 8.180 nan 0.000 0.598 81 Y N 0.346 120.812 120.300 0.277 0.000 2.263 81 Y HA -0.122 4.428 4.550 0.000 0.000 0.292 81 Y C 1.210 177.230 175.900 0.199 0.000 1.130 81 Y CA 1.621 59.839 58.100 0.197 0.000 1.179 81 Y CB -0.065 38.478 38.460 0.138 0.000 0.998 81 Y HN 0.370 nan 8.280 nan 0.000 0.532 82 Q N -1.797 118.249 119.800 0.410 0.000 2.648 82 Q HA 0.456 4.796 4.340 0.000 0.000 0.300 82 Q C -3.165 172.985 176.000 0.251 0.000 0.954 82 Q CA -2.444 53.522 55.803 0.272 0.000 0.757 82 Q CB 2.208 31.070 28.738 0.208 0.000 1.482 82 Q HN -0.264 nan 8.270 nan 0.000 0.437 83 P HA -0.004 nan 4.420 nan 0.000 0.269 83 P C -0.623 176.709 177.300 0.052 0.000 1.215 83 P CA -0.032 63.040 63.100 -0.048 0.000 0.780 83 P CB 0.752 32.402 31.700 -0.083 0.000 0.898 84 S N 2.113 117.793 115.700 -0.034 0.000 2.515 84 S HA 0.005 4.475 4.470 0.000 0.000 0.285 84 S C 0.101 174.721 174.600 0.034 0.000 1.265 84 S CA -0.281 57.998 58.200 0.132 0.000 1.079 84 S CB -0.576 62.660 63.200 0.061 0.000 0.877 84 S HN 0.165 nan 8.310 nan 0.000 0.493 85 Q N 3.650 123.504 119.800 0.090 0.000 2.678 85 Q HA 0.273 4.613 4.340 0.000 0.000 0.222 85 Q C 0.735 176.747 176.000 0.020 0.000 1.281 85 Q CA -0.067 55.760 55.803 0.040 0.000 0.994 85 Q CB 0.222 28.996 28.738 0.059 0.000 1.452 85 Q HN 0.919 nan 8.270 nan 0.000 0.570 86 S N 0.176 115.860 115.700 -0.028 0.000 2.365 86 S HA -0.116 4.354 4.470 0.000 0.000 0.126 86 S C 0.657 175.201 174.600 -0.093 0.000 0.626 86 S CA 0.183 58.358 58.200 -0.042 0.000 1.493 86 S CB -0.636 62.554 63.200 -0.016 0.000 0.946 86 S HN 0.442 nan 8.310 nan 0.000 0.277 87 N N 2.368 120.965 118.700 -0.171 0.000 2.230 87 N HA 0.468 5.208 4.740 0.000 0.000 0.202 87 N C 1.258 176.654 175.510 -0.189 0.000 1.119 87 N CA 0.729 53.646 53.050 -0.221 0.000 0.851 87 N CB 0.333 38.573 38.487 -0.411 0.000 0.990 87 N HN 1.350 nan 8.380 nan 0.000 0.497 88 G N 0.103 108.815 108.800 -0.147 0.000 2.148 88 G HA2 -0.386 3.574 3.960 0.000 0.000 0.254 88 G HA3 -0.386 3.574 3.960 0.000 0.000 0.254 88 G C -0.238 174.580 174.900 -0.137 0.000 0.981 88 G CA 0.240 45.272 45.100 -0.114 0.000 0.670 88 G HN 0.706 nan 8.290 nan 0.000 0.528 89 Q N 0.563 120.232 119.800 -0.219 0.000 2.269 89 Q HA 0.099 4.439 4.340 0.000 0.000 0.300 89 Q C 1.598 177.481 176.000 -0.196 0.000 1.070 89 Q CA 0.996 56.628 55.803 -0.284 0.000 0.957 89 Q CB -0.097 28.352 28.738 -0.481 0.000 1.131 89 Q HN 0.785 nan 8.270 nan 0.000 0.377 90 N N 3.378 122.027 118.700 -0.086 0.000 2.322 90 N HA 0.033 4.773 4.740 0.000 0.000 0.194 90 N C -0.676 174.881 175.510 0.080 0.000 1.126 90 N CA -0.250 52.802 53.050 0.003 0.000 0.845 90 N CB 0.188 38.699 38.487 0.041 0.000 0.976 90 N HN 0.543 nan 8.380 nan 0.000 0.475 91 Y N -2.183 118.035 120.300 -0.135 0.000 2.689 91 Y HA 0.562 5.112 4.550 0.000 0.000 0.333 91 Y C -1.180 174.622 175.900 -0.164 0.000 1.190 91 Y CA -1.319 56.705 58.100 -0.126 0.000 1.063 91 Y CB 0.925 39.305 38.460 -0.132 0.000 1.294 91 Y HN -0.291 nan 8.280 nan 0.000 0.466 92 T N 2.111 116.656 114.554 -0.014 0.000 2.758 92 T HA 0.280 4.631 4.350 0.000 0.000 0.285 92 T C -1.221 173.483 174.700 0.007 0.000 0.981 92 T CA -0.399 61.651 62.100 -0.083 0.000 0.965 92 T CB -0.052 68.868 68.868 0.086 0.000 0.927 92 T HN 0.426 nan 8.240 nan 0.000 0.448 93 Y N 3.253 123.384 120.300 -0.283 0.000 2.721 93 Y HA 0.124 4.674 4.550 0.000 0.000 0.329 93 Y C 1.279 177.229 175.900 0.082 0.000 1.211 93 Y CA -0.045 57.949 58.100 -0.177 0.000 1.512 93 Y CB 0.358 38.408 38.460 -0.685 0.000 1.249 93 Y HN 0.330 nan 8.280 nan 0.000 0.549 94 K N 4.139 124.689 120.400 0.251 0.000 3.309 94 K HA 0.045 4.365 4.320 0.000 0.000 0.187 94 K C 0.153 176.850 176.600 0.163 0.000 1.085 94 K CA -0.263 56.148 56.287 0.208 0.000 0.867 94 K CB -0.178 32.406 32.500 0.139 0.000 0.846 94 K HN 0.790 nan 8.250 nan 0.000 0.522 95 W N 1.346 122.770 121.300 0.206 0.000 2.402 95 W HA -0.073 4.587 4.660 0.000 0.000 0.286 95 W C 2.083 178.784 176.519 0.303 0.000 1.221 95 W CA 1.108 58.604 57.345 0.251 0.000 1.257 95 W CB 0.291 29.853 29.460 0.170 0.000 1.120 95 W HN 0.473 nan 8.180 nan 0.000 0.551 96 E N -0.441 120.024 120.200 0.442 0.000 2.072 96 E HA -0.181 4.170 4.350 0.000 0.000 0.191 96 E C 1.867 178.583 176.600 0.193 0.000 0.985 96 E CA 1.889 58.473 56.400 0.306 0.000 0.801 96 E CB -0.199 29.665 29.700 0.274 0.000 0.750 96 E HN 0.046 nan 8.360 nan 0.000 0.452 97 T N 0.535 115.206 114.554 0.196 0.000 2.746 97 T HA -0.160 4.190 4.350 0.000 0.000 0.267 97 T C 1.344 176.111 174.700 0.110 0.000 1.039 97 T CA 1.336 63.516 62.100 0.133 0.000 1.142 97 T CB -0.438 68.510 68.868 0.133 0.000 0.866 97 T HN 0.258 nan 8.240 nan 0.000 0.444 98 F N 1.527 121.474 119.950 -0.005 0.000 2.102 98 F HA 0.022 4.550 4.527 0.001 0.000 0.298 98 F C 1.866 177.688 175.800 0.037 0.000 1.105 98 F CA 1.181 59.141 58.000 -0.066 0.000 1.239 98 F CB -0.362 38.469 39.000 -0.280 0.000 0.991 98 F HN 0.046 nan 8.300 nan 0.000 0.474 99 L N -0.368 120.978 121.223 0.205 0.000 2.291 99 L HA -0.106 4.234 4.340 0.000 0.000 0.214 99 L C 2.155 179.078 176.870 0.088 0.000 1.120 99 L CA 1.581 56.553 54.840 0.221 0.000 0.799 99 L CB -0.831 41.476 42.059 0.414 0.000 0.925 99 L HN 0.352 nan 8.230 nan 0.000 0.446 100 T N -5.086 109.430 114.554 -0.063 0.000 3.001 100 T HA 0.176 4.526 4.350 0.000 0.000 0.251 100 T C 1.707 176.326 174.700 -0.136 0.000 1.040 100 T CA -0.183 61.781 62.100 -0.226 0.000 0.985 100 T CB 0.490 68.954 68.868 -0.673 0.000 1.011 100 T HN 0.049 nan 8.240 nan 0.000 0.509 101 R N 1.071 121.515 120.500 -0.094 0.000 2.502 101 R HA 0.440 4.780 4.340 0.000 0.000 0.174 101 R C 2.326 178.569 176.300 -0.094 0.000 1.201 101 R CA 0.741 56.806 56.100 -0.058 0.000 1.151 101 R CB -0.430 29.866 30.300 -0.006 0.000 1.202 101 R HN 0.350 nan 8.270 nan 0.000 0.509 102 E N 0.845 120.958 120.200 -0.145 0.000 2.031 102 E HA -0.190 4.160 4.350 0.000 0.000 0.193 102 E C 1.885 178.299 176.600 -0.310 0.000 0.994 102 E CA 1.559 57.848 56.400 -0.186 0.000 0.800 102 E CB -0.142 29.474 29.700 -0.139 0.000 0.752 102 E HN 0.148 nan 8.360 nan 0.000 0.447 103 M N 0.866 120.051 119.600 -0.692 0.000 2.132 103 M HA -0.073 4.407 4.480 0.000 0.000 0.263 103 M C -0.967 175.225 176.300 -0.181 0.000 1.065 103 M CA 1.587 56.529 55.300 -0.598 0.000 1.122 103 M CB -0.535 31.515 32.600 -0.916 0.000 1.365 103 M HN -0.051 nan 8.290 nan 0.000 0.411 104 P HA -0.052 nan 4.420 nan 0.000 0.217 104 P C 0.963 178.249 177.300 -0.024 0.000 1.150 104 P CA 1.958 65.046 63.100 -0.020 0.000 0.832 104 P CB -0.205 31.486 31.700 -0.014 0.000 0.787 105 A N -1.681 121.123 122.820 -0.027 0.000 1.898 105 A HA -0.162 4.158 4.320 0.000 0.000 0.216 105 A C 2.182 179.769 177.584 0.005 0.000 1.181 105 A CA 1.156 53.184 52.037 -0.015 0.000 0.620 105 A CB -1.853 17.143 19.000 -0.007 0.000 0.819 105 A HN 0.242 nan 8.150 nan 0.000 0.442 106 W N 0.418 121.630 121.300 -0.146 0.000 2.388 106 W HA -0.049 4.611 4.660 0.001 0.000 0.294 106 W C 1.724 178.143 176.519 -0.166 0.000 1.212 106 W CA 1.537 58.798 57.345 -0.141 0.000 1.271 106 W CB -0.099 29.274 29.460 -0.146 0.000 1.126 106 W HN 0.238 nan 8.180 nan 0.000 0.535 107 L N 0.217 121.522 121.223 0.137 0.000 2.093 107 L HA -0.228 4.112 4.340 0.000 0.000 0.208 107 L C 2.676 179.436 176.870 -0.185 0.000 1.085 107 L CA 1.754 56.564 54.840 -0.049 0.000 0.755 107 L CB -0.924 41.089 42.059 -0.077 0.000 0.904 107 L HN 0.137 nan 8.230 nan 0.000 0.435 108 Q N 0.167 119.888 119.800 -0.131 0.000 2.046 108 Q HA -0.211 4.130 4.340 0.000 0.000 0.200 108 Q C 2.259 178.149 176.000 -0.182 0.000 0.975 108 Q CA 1.809 57.536 55.803 -0.128 0.000 0.836 108 Q CB -0.072 28.617 28.738 -0.083 0.000 0.896 108 Q HN 0.478 nan 8.270 nan 0.000 0.428 109 A N 0.770 123.449 122.820 -0.234 0.000 1.930 109 A HA -0.112 4.208 4.320 0.000 0.000 0.217 109 A C 1.674 179.038 177.584 -0.368 0.000 1.175 109 A CA 1.429 53.304 52.037 -0.270 0.000 0.627 109 A CB -0.280 18.557 19.000 -0.271 0.000 0.815 109 A HN 0.480 nan 8.150 nan 0.000 0.443 110 N N -1.282 117.076 118.700 -0.570 0.000 2.322 110 N HA 0.039 4.779 4.740 0.000 0.000 0.181 110 N C 0.386 175.637 175.510 -0.432 0.000 1.088 110 N CA 0.448 53.110 53.050 -0.647 0.000 0.885 110 N CB 0.400 38.096 38.487 -1.319 0.000 1.013 110 N HN 0.251 nan 8.380 nan 0.000 0.472 111 K N -0.226 119.958 120.400 -0.360 0.000 2.520 111 K HA 0.209 4.529 4.320 0.000 0.000 0.206 111 K C 0.533 177.056 176.600 -0.128 0.000 1.122 111 K CA -0.083 56.062 56.287 -0.238 0.000 1.045 111 K CB 1.091 33.332 32.500 -0.432 0.000 0.932 111 K HN 0.106 nan 8.250 nan 0.000 0.571 112 G N 1.921 110.638 108.800 -0.139 0.000 2.249 112 G HA2 -0.249 3.711 3.960 0.000 0.000 0.273 112 G HA3 -0.249 3.711 3.960 0.000 0.000 0.273 112 G C 0.123 174.988 174.900 -0.058 0.000 1.036 112 G CA 0.478 45.525 45.100 -0.088 0.000 0.824 112 G HN 0.100 nan 8.290 nan 0.000 0.504 113 V N 0.287 120.162 119.914 -0.065 0.000 2.509 113 V HA 0.618 4.739 4.120 0.000 0.000 0.284 113 V C 1.061 177.145 176.094 -0.017 0.000 1.047 113 V CA 0.106 62.398 62.300 -0.014 0.000 0.952 113 V CB 1.750 33.578 31.823 0.008 0.000 0.988 113 V HN 0.537 nan 8.190 nan 0.000 0.469 114 S N 5.177 120.876 115.700 -0.002 0.000 2.528 114 S HA 0.270 4.741 4.470 0.000 0.000 0.277 114 S C -1.546 173.084 174.600 0.051 0.000 1.297 114 S CA -1.040 57.171 58.200 0.018 0.000 1.052 114 S CB 1.129 64.348 63.200 0.032 0.000 0.917 114 S HN 0.614 nan 8.310 nan 0.000 0.492 115 P HA 0.074 nan 4.420 nan 0.000 0.233 115 P C 0.158 177.414 177.300 -0.075 0.000 1.167 115 P CA 0.594 63.680 63.100 -0.022 0.000 0.770 115 P CB 0.053 31.734 31.700 -0.032 0.000 0.837 116 T N -5.883 108.658 114.554 -0.021 0.000 2.930 116 T HA 0.579 4.929 4.350 0.000 0.000 0.290 116 T C 0.749 175.448 174.700 -0.002 0.000 1.052 116 T CA -0.304 61.766 62.100 -0.050 0.000 1.017 116 T CB 1.393 70.252 68.868 -0.015 0.000 1.137 116 T HN 0.086 nan 8.240 nan 0.000 0.511 117 G N 1.642 110.393 108.800 -0.082 0.000 2.246 117 G HA2 -0.194 3.766 3.960 0.000 0.000 0.273 117 G HA3 -0.194 3.766 3.960 0.000 0.000 0.273 117 G C -0.145 174.662 174.900 -0.156 0.000 1.055 117 G CA -0.199 44.796 45.100 -0.175 0.000 0.851 117 G HN 0.915 nan 8.290 nan 0.000 0.500 118 N N -0.281 118.385 118.700 -0.057 0.000 2.563 118 N HA 0.803 5.544 4.740 0.000 0.000 0.288 118 N C 0.043 175.670 175.510 0.195 0.000 1.246 118 N CA 0.172 53.264 53.050 0.070 0.000 0.946 118 N CB 1.744 40.270 38.487 0.065 0.000 1.213 118 N HN 0.738 nan 8.380 nan 0.000 0.578 119 A N -0.290 122.667 122.820 0.228 0.000 2.342 119 A HA 0.754 5.074 4.320 0.000 0.000 0.323 119 A C -0.874 176.785 177.584 0.125 0.000 1.125 119 A CA -0.703 51.453 52.037 0.198 0.000 0.785 119 A CB 0.927 19.892 19.000 -0.057 0.000 1.221 119 A HN 0.628 nan 8.150 nan 0.000 0.463 120 A N 2.142 124.933 122.820 -0.049 0.000 2.256 120 A HA 0.614 4.935 4.320 0.000 0.000 0.317 120 A C -0.709 176.767 177.584 -0.179 0.000 1.318 120 A CA -0.373 51.449 52.037 -0.359 0.000 0.894 120 A CB 0.383 18.831 19.000 -0.921 0.000 1.165 120 A HN 1.023 nan 8.150 nan 0.000 0.525 121 V N 2.769 122.578 119.914 -0.175 0.000 2.384 121 V HA 0.736 4.856 4.120 0.000 0.000 0.287 121 V C 0.705 176.730 176.094 -0.116 0.000 1.020 121 V CA 0.052 62.259 62.300 -0.156 0.000 0.850 121 V CB 1.435 33.088 31.823 -0.282 0.000 0.987 121 V HN 1.092 nan 8.190 nan 0.000 0.436 122 G N 5.059 113.810 108.800 -0.080 0.000 2.533 122 G HA2 0.822 4.783 3.960 0.000 0.000 0.304 122 G HA3 0.822 4.783 3.960 0.000 0.000 0.304 122 G C -1.355 173.454 174.900 -0.152 0.000 1.263 122 G CA -0.630 44.422 45.100 -0.081 0.000 0.964 122 G HN 0.656 nan 8.290 nan 0.000 0.479 123 L N -0.605 120.423 121.223 -0.324 0.000 2.393 123 L HA 0.858 5.198 4.340 0.000 0.000 0.260 123 L C 0.650 177.073 176.870 -0.744 0.000 1.002 123 L CA -0.455 53.919 54.840 -0.778 0.000 0.818 123 L CB 0.429 41.575 42.059 -1.521 0.000 1.369 123 L HN 1.123 nan 8.230 nan 0.000 0.412 124 S N 1.417 116.657 115.700 -0.767 0.000 4.137 124 S HA -0.398 4.072 4.470 0.000 0.000 0.550 124 S C 1.446 176.021 174.600 -0.042 0.000 1.887 124 S CA 2.758 60.776 58.200 -0.303 0.000 4.230 124 S CB -1.160 61.891 63.200 -0.248 0.000 0.378 124 S HN 1.101 nan 8.310 nan 0.000 0.490 125 M N 1.520 121.137 119.600 0.029 0.000 2.088 125 M HA -0.167 4.313 4.480 0.000 0.000 0.256 125 M C 1.972 178.215 176.300 -0.094 0.000 1.071 125 M CA 3.500 58.732 55.300 -0.113 0.000 1.097 125 M CB -0.542 31.740 32.600 -0.529 0.000 1.315 125 M HN 0.788 nan 8.290 nan 0.000 0.406 126 S N -0.798 114.841 115.700 -0.102 0.000 2.603 126 S HA 0.112 4.582 4.470 0.000 0.000 0.220 126 S C 1.828 176.398 174.600 -0.050 0.000 0.967 126 S CA 0.333 58.536 58.200 0.005 0.000 0.920 126 S CB -0.836 62.393 63.200 0.049 0.000 0.773 126 S HN 0.669 nan 8.310 nan 0.000 0.529 127 G N 2.011 110.741 108.800 -0.115 0.000 2.440 127 G HA2 -0.016 3.944 3.960 0.000 0.000 0.218 127 G HA3 -0.016 3.944 3.960 0.000 0.000 0.218 127 G C 1.349 176.191 174.900 -0.096 0.000 1.154 127 G CA 0.630 45.642 45.100 -0.147 0.000 0.767 127 G HN 0.631 nan 8.290 nan 0.000 0.552 128 G N 0.288 109.077 108.800 -0.019 0.000 2.421 128 G HA2 -0.037 3.923 3.960 0.000 0.000 0.217 128 G HA3 -0.037 3.923 3.960 0.000 0.000 0.217 128 G C 2.089 177.031 174.900 0.071 0.000 1.143 128 G CA 1.267 46.376 45.100 0.015 0.000 0.784 128 G HN 0.410 nan 8.290 nan 0.000 0.541 129 S N 1.321 117.094 115.700 0.122 0.000 2.370 129 S HA -0.110 4.360 4.470 0.000 0.000 0.226 129 S C 2.797 177.406 174.600 0.014 0.000 1.033 129 S CA 1.307 59.591 58.200 0.140 0.000 1.011 129 S CB -0.436 62.874 63.200 0.183 0.000 0.852 129 S HN 0.582 nan 8.310 nan 0.000 0.457 130 A N 1.635 124.407 122.820 -0.081 0.000 1.883 130 A HA -0.051 4.269 4.320 0.000 0.000 0.217 130 A C 2.156 179.663 177.584 -0.129 0.000 1.186 130 A CA 1.325 53.251 52.037 -0.186 0.000 0.624 130 A CB -0.839 18.053 19.000 -0.181 0.000 0.822 130 A HN 0.454 nan 8.150 nan 0.000 0.444 131 L N -0.402 120.780 121.223 -0.069 0.000 2.046 131 L HA -0.185 4.155 4.340 0.000 0.000 0.208 131 L C 2.423 179.320 176.870 0.046 0.000 1.077 131 L CA 0.837 55.662 54.840 -0.025 0.000 0.747 131 L CB -0.568 41.463 42.059 -0.047 0.000 0.896 131 L HN 0.319 nan 8.230 nan 0.000 0.432 132 I N -0.057 120.569 120.570 0.094 0.000 2.286 132 I HA -0.262 3.908 4.170 0.000 0.000 0.248 132 I C 2.516 178.809 176.117 0.294 0.000 1.115 132 I CA 1.547 62.969 61.300 0.203 0.000 1.392 132 I CB -0.828 37.322 38.000 0.251 0.000 1.065 132 I HN 0.274 nan 8.210 nan 0.000 0.418 133 L N 0.562 121.906 121.223 0.200 0.000 2.046 133 L HA -0.182 4.158 4.340 0.000 0.000 0.208 133 L C 2.755 179.852 176.870 0.379 0.000 1.077 133 L CA 1.424 56.434 54.840 0.283 0.000 0.747 133 L CB -0.656 41.322 42.059 -0.133 0.000 0.896 133 L HN 0.180 nan 8.230 nan 0.000 0.432 134 A N -0.182 122.738 122.820 0.167 0.000 1.969 134 A HA -0.110 4.210 4.320 0.000 0.000 0.218 134 A C 2.511 180.175 177.584 0.134 0.000 1.169 134 A CA 1.517 53.672 52.037 0.197 0.000 0.635 134 A CB -0.567 18.486 19.000 0.089 0.000 0.810 134 A HN 0.405 nan 8.150 nan 0.000 0.445 135 A N -1.406 121.447 122.820 0.054 0.000 1.902 135 A HA -0.062 4.258 4.320 0.000 0.000 0.217 135 A C 1.967 179.372 177.584 -0.298 0.000 1.181 135 A CA 1.546 53.493 52.037 -0.151 0.000 0.623 135 A CB -0.648 18.184 19.000 -0.279 0.000 0.818 135 A HN 0.618 nan 8.150 nan 0.000 0.443 136 Y N -3.384 116.925 120.300 0.016 0.000 2.478 136 Y HA 0.172 4.722 4.550 0.000 0.000 0.261 136 Y C -0.003 175.579 175.900 -0.531 0.000 1.127 136 Y CA 0.235 58.183 58.100 -0.253 0.000 1.288 136 Y CB 0.339 38.587 38.460 -0.352 0.000 1.084 136 Y HN 0.356 nan 8.280 nan 0.000 0.530 137 Y N -0.121 120.315 120.300 0.227 0.000 2.501 137 Y HA 0.282 4.832 4.550 0.000 0.000 0.331 137 Y C -1.915 174.060 175.900 0.124 0.000 0.950 137 Y CA -2.939 55.261 58.100 0.167 0.000 1.120 137 Y CB 0.230 38.807 38.460 0.196 0.000 1.154 137 Y HN -0.072 nan 8.280 nan 0.000 0.630 138 P HA -0.228 nan 4.420 nan 0.000 0.216 138 P C 1.105 178.454 177.300 0.082 0.000 1.150 138 P CA 1.538 64.707 63.100 0.114 0.000 0.843 138 P CB 0.692 32.424 31.700 0.054 0.000 0.787 139 Q N -0.130 119.705 119.800 0.058 0.000 2.119 139 Q HA -0.145 4.195 4.340 0.000 0.000 0.201 139 Q C 2.471 178.441 176.000 -0.051 0.000 0.972 139 Q CA 1.586 57.397 55.803 0.014 0.000 0.847 139 Q CB -0.882 27.868 28.738 0.019 0.000 0.903 139 Q HN 0.424 nan 8.270 nan 0.000 0.433 140 Q N -1.299 118.434 119.800 -0.112 0.000 2.137 140 Q HA -0.029 4.311 4.340 0.000 0.000 0.198 140 Q C -0.552 175.067 176.000 -0.635 0.000 0.960 140 Q CA 0.670 56.213 55.803 -0.433 0.000 0.847 140 Q CB 0.337 28.676 28.738 -0.665 0.000 0.915 140 Q HN 0.252 nan 8.270 nan 0.000 0.448 141 F N 1.204 121.154 119.950 -0.000 0.000 2.550 141 F HA 0.366 4.893 4.527 0.001 0.000 0.348 141 F C -1.985 173.834 175.800 0.033 0.000 1.219 141 F CA -2.501 55.489 58.000 -0.017 0.000 1.203 141 F CB 1.776 40.750 39.000 -0.042 0.000 1.436 141 F HN 0.058 nan 8.300 nan 0.000 0.541 142 P HA -0.124 nan 4.420 nan 0.000 0.237 142 P C -0.351 177.059 177.300 0.185 0.000 1.178 142 P CA 0.992 64.176 63.100 0.140 0.000 0.766 142 P CB 0.316 32.067 31.700 0.085 0.000 0.876 143 Y N 0.802 121.158 120.300 0.093 0.000 2.406 143 Y HA 0.586 5.136 4.550 0.000 0.000 0.340 143 Y C -1.284 174.638 175.900 0.036 0.000 0.975 143 Y CA -1.262 56.877 58.100 0.065 0.000 1.056 143 Y CB 1.869 40.361 38.460 0.053 0.000 1.210 143 Y HN -0.078 nan 8.280 nan 0.000 0.448 144 A N 3.712 126.497 122.820 -0.059 0.000 2.455 144 A HA 0.928 5.248 4.320 0.000 0.000 0.300 144 A C -1.745 175.797 177.584 -0.071 0.000 1.040 144 A CA -0.233 51.792 52.037 -0.019 0.000 0.697 144 A CB 1.021 19.975 19.000 -0.076 0.000 1.265 144 A HN 1.214 nan 8.150 nan 0.000 0.407 145 A N 0.876 123.711 122.820 0.025 0.000 2.356 145 A HA 0.810 5.130 4.320 0.000 0.000 0.310 145 A C -0.269 177.312 177.584 -0.005 0.000 1.075 145 A CA -0.230 51.845 52.037 0.063 0.000 0.746 145 A CB 1.394 20.452 19.000 0.097 0.000 1.221 145 A HN 1.653 nan 8.150 nan 0.000 0.443 146 S N 2.652 118.356 115.700 0.006 0.000 2.640 146 S HA 0.610 5.080 4.470 0.000 0.000 0.320 146 S C -0.961 173.660 174.600 0.035 0.000 1.097 146 S CA -0.503 57.663 58.200 -0.056 0.000 1.092 146 S CB -0.150 62.956 63.200 -0.157 0.000 0.988 146 S HN 0.572 nan 8.310 nan 0.000 0.470 147 L N 4.254 125.464 121.223 -0.020 0.000 2.276 147 L HA 0.457 4.798 4.340 0.000 0.000 0.286 147 L C 0.483 177.315 176.870 -0.064 0.000 1.024 147 L CA -0.739 54.158 54.840 0.097 0.000 0.826 147 L CB 1.179 43.237 42.059 -0.001 0.000 1.211 147 L HN 0.836 nan 8.230 nan 0.000 0.422 148 S N 1.200 116.990 115.700 0.150 0.000 3.682 148 S HA -0.154 4.316 4.470 0.000 0.000 0.354 148 S C 0.660 175.078 174.600 -0.304 0.000 1.034 148 S CA 0.562 58.785 58.200 0.039 0.000 1.084 148 S CB -1.227 62.182 63.200 0.348 0.000 0.903 148 S HN 0.997 nan 8.310 nan 0.000 0.470 149 G N -0.550 108.035 108.800 -0.358 0.000 2.557 149 G HA2 0.614 4.575 3.960 0.000 0.000 0.292 149 G HA3 0.614 4.575 3.960 0.000 0.000 0.292 149 G C -0.551 173.899 174.900 -0.751 0.000 1.237 149 G CA -0.793 44.002 45.100 -0.508 0.000 0.978 149 G HN 0.261 nan 8.290 nan 0.000 0.498 150 F N 0.470 120.335 119.950 -0.141 0.000 2.307 150 F HA 0.321 4.849 4.527 0.000 0.000 0.369 150 F C 0.956 176.583 175.800 -0.289 0.000 1.076 150 F CA -0.587 57.207 58.000 -0.342 0.000 1.149 150 F CB 1.353 40.129 39.000 -0.373 0.000 1.410 150 F HN 0.109 nan 8.300 nan 0.000 0.481 151 L N 1.760 122.863 121.223 -0.199 0.000 2.660 151 L HA 0.158 4.499 4.340 0.000 0.000 0.238 151 L C 0.600 177.465 176.870 -0.008 0.000 1.161 151 L CA 0.489 55.249 54.840 -0.133 0.000 0.937 151 L CB -0.439 41.448 42.059 -0.288 0.000 1.122 151 L HN 0.642 nan 8.230 nan 0.000 0.435 152 N N 0.120 118.760 118.700 -0.100 0.000 2.636 152 N HA 0.120 4.860 4.740 0.000 0.000 0.287 152 N C -1.867 173.638 175.510 -0.008 0.000 1.817 152 N CA -0.756 52.297 53.050 0.007 0.000 0.842 152 N CB 1.078 39.609 38.487 0.072 0.000 1.353 152 N HN -0.113 nan 8.380 nan 0.000 0.500 153 P HA -0.186 nan 4.420 nan 0.000 0.218 153 P C 1.167 178.732 177.300 0.441 0.000 1.146 153 P CA 1.416 64.672 63.100 0.260 0.000 0.813 153 P CB 0.200 32.087 31.700 0.311 0.000 0.778 154 S N -2.376 113.527 115.700 0.338 0.000 2.528 154 S HA 0.019 4.489 4.470 0.000 0.000 0.219 154 S C 1.021 175.729 174.600 0.180 0.000 0.985 154 S CA -0.118 58.243 58.200 0.268 0.000 0.914 154 S CB -0.479 62.861 63.200 0.233 0.000 0.776 154 S HN 0.013 nan 8.310 nan 0.000 0.526 155 E N 1.683 122.040 120.200 0.263 0.000 2.313 155 E HA 0.429 4.780 4.350 0.000 0.000 0.276 155 E C 1.338 178.117 176.600 0.298 0.000 1.031 155 E CA 0.682 57.237 56.400 0.258 0.000 0.857 155 E CB 1.087 30.949 29.700 0.271 0.000 1.040 155 E HN 0.347 nan 8.360 nan 0.000 0.408 156 G N 4.662 113.569 108.800 0.178 0.000 2.690 156 G HA2 -0.343 3.617 3.960 0.000 0.000 0.334 156 G HA3 -0.343 3.617 3.960 0.000 0.000 0.334 156 G C 0.681 175.724 174.900 0.239 0.000 1.250 156 G CA 0.757 45.961 45.100 0.173 0.000 0.994 156 G HN 0.709 nan 8.290 nan 0.000 0.549 157 W N 0.828 122.018 121.300 -0.185 0.000 2.770 157 W HA 0.351 5.011 4.660 0.000 0.000 0.256 157 W C 2.475 178.870 176.519 -0.206 0.000 1.291 157 W CA 0.122 57.326 57.345 -0.235 0.000 1.396 157 W CB -1.000 28.267 29.460 -0.321 0.000 1.114 157 W HN 0.535 nan 8.180 nan 0.000 0.637 158 W N 1.167 122.583 121.300 0.193 0.000 2.304 158 W HA -0.253 4.408 4.660 0.000 0.000 0.315 158 W C -0.248 176.307 176.519 0.060 0.000 1.233 158 W CA 1.227 58.649 57.345 0.129 0.000 1.261 158 W CB -1.947 27.606 29.460 0.155 0.000 1.150 158 W HN -0.138 nan 8.180 nan 0.000 0.494 159 P HA -0.177 nan 4.420 nan 0.000 0.216 159 P C 1.452 178.715 177.300 -0.062 0.000 1.150 159 P CA 2.650 65.611 63.100 -0.230 0.000 0.843 159 P CB -0.288 30.959 31.700 -0.755 0.000 0.787 160 T N -0.448 114.065 114.554 -0.067 0.000 2.737 160 T HA -0.057 4.293 4.350 0.000 0.000 0.265 160 T C 1.740 176.445 174.700 0.008 0.000 1.038 160 T CA 1.020 63.075 62.100 -0.074 0.000 1.144 160 T CB -0.908 67.845 68.868 -0.192 0.000 0.866 160 T HN 0.051 nan 8.240 nan 0.000 0.434 161 L N 0.339 121.595 121.223 0.055 0.000 2.083 161 L HA -0.051 4.289 4.340 0.000 0.000 0.209 161 L C 2.470 179.425 176.870 0.142 0.000 1.083 161 L CA 1.257 56.150 54.840 0.089 0.000 0.752 161 L CB -0.675 41.425 42.059 0.068 0.000 0.899 161 L HN 0.268 nan 8.230 nan 0.000 0.433 162 I N -0.029 120.671 120.570 0.216 0.000 2.226 162 I HA -0.192 3.979 4.170 0.000 0.000 0.245 162 I C 2.654 178.883 176.117 0.187 0.000 1.100 162 I CA 1.385 62.819 61.300 0.224 0.000 1.374 162 I CB -0.766 37.394 38.000 0.266 0.000 1.057 162 I HN 0.257 nan 8.210 nan 0.000 0.413 163 G N 0.981 109.877 108.800 0.161 0.000 2.418 163 G HA2 -0.198 3.762 3.960 0.000 0.000 0.217 163 G HA3 -0.198 3.762 3.960 0.000 0.000 0.217 163 G C 1.712 176.678 174.900 0.109 0.000 1.158 163 G CA 0.530 45.708 45.100 0.130 0.000 0.771 163 G HN 0.255 nan 8.290 nan 0.000 0.545 164 L N 0.598 121.869 121.223 0.080 0.000 2.046 164 L HA -0.042 4.299 4.340 0.000 0.000 0.208 164 L C 3.430 180.354 176.870 0.090 0.000 1.077 164 L CA 1.010 55.888 54.840 0.064 0.000 0.747 164 L CB -0.407 41.673 42.059 0.035 0.000 0.896 164 L HN 0.308 nan 8.230 nan 0.000 0.432 165 A N -0.230 122.653 122.820 0.106 0.000 1.902 165 A HA -0.242 4.078 4.320 0.000 0.000 0.217 165 A C 2.297 179.969 177.584 0.147 0.000 1.181 165 A CA 1.840 53.946 52.037 0.115 0.000 0.623 165 A CB -0.481 18.584 19.000 0.110 0.000 0.818 165 A HN 0.348 nan 8.150 nan 0.000 0.443 166 M N -0.996 118.719 119.600 0.191 0.000 2.132 166 M HA -0.143 4.338 4.480 0.000 0.000 0.263 166 M C 2.122 178.576 176.300 0.258 0.000 1.065 166 M CA 1.790 57.239 55.300 0.249 0.000 1.122 166 M CB -0.412 32.364 32.600 0.292 0.000 1.365 166 M HN 0.544 nan 8.290 nan 0.000 0.411 167 N N 0.609 119.421 118.700 0.187 0.000 2.188 167 N HA -0.159 4.581 4.740 0.000 0.000 0.184 167 N C 1.094 176.675 175.510 0.117 0.000 1.018 167 N CA 1.331 54.466 53.050 0.143 0.000 0.858 167 N CB -0.059 38.484 38.487 0.094 0.000 0.989 167 N HN 0.239 nan 8.380 nan 0.000 0.426 168 D N -1.082 119.384 120.400 0.109 0.000 2.224 168 D HA -0.052 4.588 4.640 0.000 0.000 0.205 168 D C 0.150 176.514 176.300 0.107 0.000 0.965 168 D CA 0.639 54.692 54.000 0.089 0.000 0.852 168 D CB -0.210 40.635 40.800 0.075 0.000 0.947 168 D HN 0.095 nan 8.370 nan 0.000 0.494 169 S N -0.648 115.138 115.700 0.144 0.000 3.158 169 S HA 0.441 4.912 4.470 0.000 0.000 0.215 169 S C 0.924 175.677 174.600 0.255 0.000 1.359 169 S CA 0.217 58.511 58.200 0.156 0.000 0.974 169 S CB -0.453 62.820 63.200 0.121 0.000 1.336 169 S HN 0.353 nan 8.310 nan 0.000 0.488 170 G N 1.907 110.828 108.800 0.201 0.000 2.176 170 G HA2 -0.128 3.832 3.960 0.000 0.000 0.232 170 G HA3 -0.128 3.832 3.960 0.000 0.000 0.232 170 G C 0.979 175.872 174.900 -0.012 0.000 0.986 170 G CA 0.074 45.293 45.100 0.199 0.000 0.643 170 G HN 1.924 nan 8.290 nan 0.000 0.522 171 G N -1.249 107.584 108.800 0.054 0.000 2.221 171 G HA2 -0.222 3.739 3.960 0.000 0.000 0.265 171 G HA3 -0.222 3.739 3.960 0.000 0.000 0.265 171 G C 0.230 175.075 174.900 -0.092 0.000 1.041 171 G CA 0.701 45.782 45.100 -0.032 0.000 0.807 171 G HN 1.285 nan 8.290 nan 0.000 0.502 172 Y N -0.152 120.220 120.300 0.120 0.000 2.307 172 Y HA 0.407 4.957 4.550 0.000 0.000 0.324 172 Y C 0.963 176.994 175.900 0.220 0.000 1.238 172 Y CA -0.390 57.835 58.100 0.208 0.000 1.280 172 Y CB 0.955 39.615 38.460 0.334 0.000 1.248 172 Y HN 0.234 nan 8.280 nan 0.000 0.508 173 N N 0.998 119.951 118.700 0.421 0.000 2.446 173 N HA 0.384 5.124 4.740 0.000 0.000 0.265 173 N C 0.225 175.817 175.510 0.137 0.000 0.975 173 N CA -0.082 53.116 53.050 0.247 0.000 0.928 173 N CB 0.990 39.590 38.487 0.188 0.000 1.160 173 N HN 0.869 nan 8.380 nan 0.000 0.495 174 A N 3.755 126.606 122.820 0.051 0.000 2.019 174 A HA -0.162 4.159 4.320 0.000 0.000 0.219 174 A C 1.800 179.356 177.584 -0.047 0.000 1.164 174 A CA 1.069 53.042 52.037 -0.107 0.000 0.644 174 A CB -0.261 18.796 19.000 0.096 0.000 0.805 174 A HN 0.779 nan 8.150 nan 0.000 0.449 175 N N 0.158 118.907 118.700 0.082 0.000 2.244 175 N HA -0.080 4.660 4.740 0.000 0.000 0.183 175 N C 1.657 177.239 175.510 0.121 0.000 1.016 175 N CA 1.446 54.581 53.050 0.141 0.000 0.866 175 N CB -0.153 38.407 38.487 0.122 0.000 0.980 175 N HN 0.443 nan 8.380 nan 0.000 0.430 176 S N 0.846 116.603 115.700 0.095 0.000 2.453 176 S HA 0.022 4.492 4.470 0.000 0.000 0.231 176 S C 1.826 176.477 174.600 0.085 0.000 1.005 176 S CA 0.440 58.761 58.200 0.203 0.000 0.949 176 S CB 0.202 63.629 63.200 0.379 0.000 0.774 176 S HN 0.343 nan 8.310 nan 0.000 0.510 177 M N -0.369 118.903 119.600 -0.547 0.000 2.155 177 M HA 0.047 4.528 4.480 0.000 0.000 0.258 177 M C 0.347 176.249 176.300 -0.663 0.000 1.092 177 M CA 1.394 55.897 55.300 -1.328 0.000 1.153 177 M CB 0.209 31.348 32.600 -2.436 0.000 1.316 177 M HN 0.333 nan 8.290 nan 0.000 0.431 178 W N 1.493 122.505 121.300 -0.479 0.000 2.653 178 W HA 0.500 5.161 4.660 0.001 0.000 0.391 178 W C 0.647 177.291 176.519 0.208 0.000 0.962 178 W CA 0.191 57.306 57.345 -0.384 0.000 1.900 178 W CB -0.938 27.813 29.460 -1.182 0.000 1.176 178 W HN 0.617 nan 8.180 nan 0.000 0.582 179 G N 1.539 110.641 108.800 0.503 0.000 2.752 179 G HA2 -0.255 3.705 3.960 0.000 0.000 0.234 179 G HA3 -0.255 3.705 3.960 0.000 0.000 0.234 179 G C -2.753 172.455 174.900 0.513 0.000 1.367 179 G CA -1.142 44.202 45.100 0.407 0.000 0.879 179 G HN -0.163 nan 8.290 nan 0.000 0.563 180 P HA 0.218 nan 4.420 nan 0.000 0.271 180 P C 1.349 178.688 177.300 0.065 0.000 1.233 180 P CA 0.675 63.869 63.100 0.156 0.000 0.789 180 P CB 0.561 32.295 31.700 0.058 0.000 0.951 181 S N -0.235 115.269 115.700 -0.327 0.000 2.440 181 S HA -0.205 4.266 4.470 0.000 0.000 0.240 181 S C 1.729 176.145 174.600 -0.307 0.000 1.014 181 S CA 1.755 59.494 58.200 -0.768 0.000 0.980 181 S CB -1.566 61.280 63.200 -0.590 0.000 0.775 181 S HN 0.559 nan 8.310 nan 0.000 0.499 182 S N 0.904 116.553 115.700 -0.085 0.000 2.436 182 S HA -0.000 4.470 4.470 0.000 0.000 0.228 182 S C 0.683 175.345 174.600 0.103 0.000 1.014 182 S CA 0.251 58.455 58.200 0.007 0.000 0.950 182 S CB -0.728 62.475 63.200 0.004 0.000 0.784 182 S HN 0.599 nan 8.310 nan 0.000 0.504 183 D N 2.925 123.449 120.400 0.206 0.000 2.472 183 D HA 0.097 4.737 4.640 0.000 0.000 0.237 183 D C -1.687 174.775 176.300 0.271 0.000 1.141 183 D CA -1.383 52.773 54.000 0.259 0.000 0.875 183 D CB 1.221 42.237 40.800 0.360 0.000 1.192 183 D HN 0.013 nan 8.370 nan 0.000 0.450 184 P HA -0.125 nan 4.420 nan 0.000 0.218 184 P C 0.950 178.269 177.300 0.031 0.000 1.148 184 P CA 1.532 64.694 63.100 0.104 0.000 0.822 184 P CB 0.092 31.842 31.700 0.082 0.000 0.784 185 A N -1.449 121.375 122.820 0.007 0.000 1.948 185 A HA -0.206 4.114 4.320 0.000 0.000 0.220 185 A C 1.948 179.121 177.584 -0.685 0.000 1.177 185 A CA 1.562 53.392 52.037 -0.344 0.000 0.636 185 A CB -1.864 16.927 19.000 -0.350 0.000 0.815 185 A HN 0.235 nan 8.150 nan 0.000 0.449 186 W N 0.020 121.106 121.300 -0.356 0.000 2.358 186 W HA -0.097 4.563 4.660 0.000 0.000 0.303 186 W C 2.363 178.694 176.519 -0.314 0.000 1.208 186 W CA 1.679 58.800 57.345 -0.374 0.000 1.274 186 W CB -0.069 29.336 29.460 -0.092 0.000 1.138 186 W HN 0.237 nan 8.180 nan 0.000 0.515 187 K N -0.180 120.239 120.400 0.031 0.000 2.167 187 K HA -0.056 4.265 4.320 0.000 0.000 0.203 187 K C 2.172 178.749 176.600 -0.038 0.000 1.052 187 K CA 0.517 56.816 56.287 0.021 0.000 0.956 187 K CB -0.302 32.231 32.500 0.056 0.000 0.735 187 K HN -0.089 nan 8.250 nan 0.000 0.451 188 R N 1.699 122.133 120.500 -0.109 0.000 2.120 188 R HA -0.071 4.269 4.340 0.000 0.000 0.234 188 R C 0.611 176.857 176.300 -0.090 0.000 1.123 188 R CA 1.326 57.381 56.100 -0.075 0.000 0.975 188 R CB -0.152 30.043 30.300 -0.176 0.000 0.866 188 R HN 0.217 nan 8.270 nan 0.000 0.446 189 N N 1.240 119.721 118.700 -0.365 0.000 2.251 189 N HA -0.021 4.719 4.740 0.000 0.000 0.217 189 N C -0.748 174.641 175.510 -0.201 0.000 1.124 189 N CA -0.005 52.823 53.050 -0.369 0.000 0.843 189 N CB 0.442 38.339 38.487 -0.984 0.000 1.024 189 N HN 0.159 nan 8.380 nan 0.000 0.501 190 D N 1.249 121.601 120.400 -0.079 0.000 2.396 190 D HA 0.199 4.839 4.640 0.000 0.000 0.225 190 D C -1.724 174.637 176.300 0.101 0.000 1.121 190 D CA -2.012 52.004 54.000 0.027 0.000 0.853 190 D CB 2.246 43.082 40.800 0.059 0.000 1.043 190 D HN -0.070 nan 8.370 nan 0.000 0.500 191 P HA -0.196 nan 4.420 nan 0.000 0.216 191 P C 1.538 179.077 177.300 0.399 0.000 1.157 191 P CA 1.179 64.419 63.100 0.234 0.000 0.880 191 P CB 0.163 31.927 31.700 0.106 0.000 0.791 192 M N -0.647 119.169 119.600 0.360 0.000 2.065 192 M HA -0.145 4.335 4.480 0.000 0.000 0.259 192 M C 1.819 178.198 176.300 0.132 0.000 1.069 192 M CA 1.922 57.396 55.300 0.289 0.000 1.110 192 M CB -1.198 31.536 32.600 0.223 0.000 1.328 192 M HN -0.282 nan 8.290 nan 0.000 0.405 193 V N 0.153 120.135 119.914 0.114 0.000 2.407 193 V HA -0.226 3.894 4.120 0.000 0.000 0.248 193 V C 2.022 178.147 176.094 0.051 0.000 1.055 193 V CA 1.441 63.783 62.300 0.070 0.000 1.049 193 V CB -0.901 30.963 31.823 0.068 0.000 0.662 193 V HN 0.507 nan 8.190 nan 0.000 0.455 194 Q N -0.914 118.926 119.800 0.068 0.000 2.365 194 Q HA 0.250 4.590 4.340 0.000 0.000 0.203 194 Q C 1.932 177.943 176.000 0.017 0.000 0.929 194 Q CA 0.291 56.104 55.803 0.015 0.000 0.948 194 Q CB -0.065 28.663 28.738 -0.017 0.000 1.043 194 Q HN 0.591 nan 8.270 nan 0.000 0.505 195 I N 1.400 121.992 120.570 0.038 0.000 2.185 195 I HA -0.282 3.888 4.170 0.000 0.000 0.246 195 I C -0.734 175.385 176.117 0.004 0.000 1.088 195 I CA 1.406 62.715 61.300 0.014 0.000 1.347 195 I CB -1.218 36.716 38.000 -0.109 0.000 1.041 195 I HN 0.136 nan 8.210 nan 0.000 0.415 196 P HA -0.165 nan 4.420 nan 0.000 0.216 196 P C 1.403 178.678 177.300 -0.042 0.000 1.150 196 P CA 1.518 64.593 63.100 -0.043 0.000 0.843 196 P CB -0.059 31.616 31.700 -0.043 0.000 0.787 197 R N -0.870 119.594 120.500 -0.060 0.000 2.066 197 R HA -0.028 4.313 4.340 0.000 0.000 0.232 197 R C 2.352 178.629 176.300 -0.038 0.000 1.131 197 R CA 1.105 57.151 56.100 -0.090 0.000 0.955 197 R CB -1.104 29.070 30.300 -0.210 0.000 0.851 197 R HN 0.220 nan 8.270 nan 0.000 0.432 198 L N 0.310 121.539 121.223 0.011 0.000 2.079 198 L HA -0.195 4.145 4.340 0.000 0.000 0.210 198 L C 2.371 179.313 176.870 0.121 0.000 1.081 198 L CA 1.059 55.952 54.840 0.090 0.000 0.752 198 L CB -0.456 41.712 42.059 0.181 0.000 0.896 198 L HN 0.054 nan 8.230 nan 0.000 0.433 199 V N -0.114 119.849 119.914 0.081 0.000 2.307 199 V HA -0.257 3.864 4.120 0.000 0.000 0.245 199 V C 2.748 178.838 176.094 -0.008 0.000 1.045 199 V CA 1.758 64.061 62.300 0.006 0.000 1.024 199 V CB -0.838 30.924 31.823 -0.103 0.000 0.651 199 V HN 0.470 nan 8.190 nan 0.000 0.449 200 A N 0.763 123.573 122.820 -0.018 0.000 1.908 200 A HA -0.231 4.090 4.320 0.000 0.000 0.218 200 A C 1.938 179.519 177.584 -0.006 0.000 1.181 200 A CA 2.104 54.129 52.037 -0.020 0.000 0.627 200 A CB -0.665 18.317 19.000 -0.030 0.000 0.818 200 A HN 0.622 nan 8.150 nan 0.000 0.445 201 N N -0.287 118.415 118.700 0.002 0.000 2.515 201 N HA -0.112 4.628 4.740 0.000 0.000 0.185 201 N C 0.523 176.051 175.510 0.030 0.000 1.109 201 N CA 1.001 54.060 53.050 0.014 0.000 0.903 201 N CB -0.488 38.009 38.487 0.016 0.000 0.969 201 N HN 0.617 nan 8.380 nan 0.000 0.450 202 N N 0.321 119.044 118.700 0.038 0.000 2.725 202 N HA -0.167 4.573 4.740 0.000 0.000 0.249 202 N C -1.213 174.335 175.510 0.064 0.000 1.103 202 N CA 0.697 53.778 53.050 0.052 0.000 0.707 202 N CB -1.780 36.728 38.487 0.036 0.000 1.043 202 N HN 0.056 nan 8.380 nan 0.000 0.553 203 T N 1.163 115.757 114.554 0.066 0.000 2.933 203 T HA -0.071 4.279 4.350 0.000 0.000 0.306 203 T C 0.579 175.278 174.700 -0.000 0.000 1.045 203 T CA -0.042 62.083 62.100 0.042 0.000 1.143 203 T CB 0.564 69.455 68.868 0.039 0.000 1.003 203 T HN 0.181 nan 8.240 nan 0.000 0.540 204 R N 3.664 124.126 120.500 -0.063 0.000 2.248 204 R HA 0.305 4.645 4.340 0.000 0.000 0.328 204 R C -0.125 175.907 176.300 -0.448 0.000 1.067 204 R CA -0.563 55.426 56.100 -0.185 0.000 0.924 204 R CB -0.562 29.665 30.300 -0.122 0.000 1.013 204 R HN 0.761 nan 8.270 nan 0.000 0.454 205 I N 0.539 120.879 120.570 -0.383 0.000 2.603 205 I HA 0.556 4.727 4.170 0.000 0.000 0.300 205 I C -0.844 175.022 176.117 -0.418 0.000 1.017 205 I CA -0.981 60.060 61.300 -0.431 0.000 1.098 205 I CB 2.527 40.313 38.000 -0.357 0.000 1.279 205 I HN 0.463 nan 8.210 nan 0.000 0.437 206 W N 6.932 127.936 121.300 -0.494 0.000 2.453 206 W HA 0.617 5.277 4.660 0.000 0.000 0.310 206 W C -2.163 174.178 176.519 -0.296 0.000 1.000 206 W CA -0.678 56.454 57.345 -0.355 0.000 1.367 206 W CB 1.694 31.078 29.460 -0.128 0.000 1.269 206 W HN 0.327 nan 8.180 nan 0.000 0.418 207 V N 8.058 127.736 119.914 -0.393 0.000 2.357 207 V HA 0.265 4.385 4.120 0.000 0.000 0.284 207 V C -0.778 175.314 176.094 -0.004 0.000 1.018 207 V CA -0.596 61.607 62.300 -0.160 0.000 0.841 207 V CB 1.132 32.843 31.823 -0.185 0.000 0.991 207 V HN 0.371 nan 8.190 nan 0.000 0.437 208 Y N 4.658 125.028 120.300 0.117 0.000 2.524 208 Y HA 0.801 5.351 4.550 0.000 0.000 0.344 208 Y C -0.575 175.509 175.900 0.306 0.000 1.012 208 Y CA -1.044 57.186 58.100 0.217 0.000 1.068 208 Y CB 2.001 40.646 38.460 0.309 0.000 1.249 208 Y HN 0.759 nan 8.280 nan 0.000 0.468 209 C N 4.220 123.097 119.300 -0.705 0.000 3.199 209 C HA 0.735 5.195 4.460 0.000 0.000 0.392 209 C C 0.190 174.759 174.990 -0.700 0.000 1.050 209 C CA 0.068 58.733 59.018 -0.588 0.000 1.222 209 C CB 0.335 27.965 27.740 -0.184 0.000 1.595 209 C HN 1.282 nan 8.230 nan 0.000 0.560 210 G N 3.094 111.580 108.800 -0.524 0.000 2.557 210 G HA2 0.377 4.337 3.960 0.000 0.000 0.292 210 G HA3 0.377 4.337 3.960 0.000 0.000 0.292 210 G C 0.603 175.384 174.900 -0.199 0.000 1.237 210 G CA 0.231 45.157 45.100 -0.291 0.000 0.978 210 G HN 1.042 nan 8.290 nan 0.000 0.498 211 N N -1.777 116.837 118.700 -0.144 0.000 2.205 211 N HA 0.218 4.958 4.740 0.000 0.000 0.201 211 N C 1.284 176.728 175.510 -0.110 0.000 1.128 211 N CA 0.791 53.767 53.050 -0.123 0.000 0.867 211 N CB 0.811 39.248 38.487 -0.085 0.000 0.996 211 N HN 1.271 nan 8.380 nan 0.000 0.503 212 G N -0.848 107.880 108.800 -0.120 0.000 2.195 212 G HA2 -0.218 3.742 3.960 0.000 0.000 0.224 212 G HA3 -0.218 3.742 3.960 0.000 0.000 0.224 212 G C -0.247 174.609 174.900 -0.074 0.000 0.990 212 G CA 0.222 45.266 45.100 -0.093 0.000 0.639 212 G HN 0.404 nan 8.290 nan 0.000 0.514 213 T N 4.671 119.181 114.554 -0.074 0.000 2.728 213 T HA 0.551 4.901 4.350 0.000 0.000 0.296 213 T C -2.049 172.628 174.700 -0.039 0.000 0.940 213 T CA -0.696 61.382 62.100 -0.035 0.000 1.013 213 T CB 2.344 71.204 68.868 -0.012 0.000 0.912 213 T HN 0.251 nan 8.240 nan 0.000 0.484 214 P HA 0.214 nan 4.420 nan 0.000 0.274 214 P C -0.293 177.089 177.300 0.137 0.000 1.231 214 P CA -0.335 62.809 63.100 0.073 0.000 0.790 214 P CB 1.041 32.794 31.700 0.089 0.000 0.951 215 S N 0.485 116.342 115.700 0.261 0.000 2.786 215 S HA 0.290 4.760 4.470 0.000 0.000 0.302 215 S C 0.847 175.524 174.600 0.129 0.000 1.080 215 S CA -0.285 58.026 58.200 0.185 0.000 0.925 215 S CB 0.038 63.371 63.200 0.222 0.000 1.325 215 S HN 0.204 nan 8.310 nan 0.000 0.576 216 D N 0.486 120.929 120.400 0.072 0.000 2.311 216 D HA 0.036 4.676 4.640 0.000 0.000 0.212 216 D C 1.549 177.841 176.300 -0.014 0.000 0.972 216 D CA 0.784 54.801 54.000 0.028 0.000 0.887 216 D CB -0.449 40.361 40.800 0.017 0.000 0.915 216 D HN 0.436 nan 8.370 nan 0.000 0.497 217 L N -0.842 120.339 121.223 -0.070 0.000 2.362 217 L HA 0.066 4.406 4.340 0.000 0.000 0.219 217 L C 1.577 178.353 176.870 -0.156 0.000 1.134 217 L CA 0.541 55.240 54.840 -0.236 0.000 0.807 217 L CB -0.681 40.976 42.059 -0.671 0.000 0.927 217 L HN 0.221 nan 8.230 nan 0.000 0.447 218 G N -0.750 108.055 108.800 0.009 0.000 2.481 218 G HA2 -0.059 3.901 3.960 0.000 0.000 0.230 218 G HA3 -0.059 3.901 3.960 0.000 0.000 0.230 218 G C 0.551 175.560 174.900 0.181 0.000 1.210 218 G CA -0.405 44.736 45.100 0.068 0.000 0.936 218 G HN 0.693 nan 8.290 nan 0.000 0.583 219 G N -0.690 108.185 108.800 0.124 0.000 2.221 219 G HA2 0.023 3.983 3.960 0.000 0.000 0.265 219 G HA3 0.023 3.983 3.960 0.000 0.000 0.265 219 G C 0.127 175.090 174.900 0.105 0.000 1.041 219 G CA 1.426 46.606 45.100 0.135 0.000 0.807 219 G HN 1.769 nan 8.290 nan 0.000 0.502 220 D N 0.612 121.064 120.400 0.087 0.000 2.522 220 D HA 0.446 5.087 4.640 0.000 0.000 0.218 220 D C 0.431 176.766 176.300 0.057 0.000 1.149 220 D CA -0.267 53.774 54.000 0.067 0.000 0.981 220 D CB -0.495 40.342 40.800 0.062 0.000 1.041 220 D HN 0.718 nan 8.370 nan 0.000 0.518 221 N N 1.055 119.791 118.700 0.060 0.000 2.308 221 N HA 0.245 4.986 4.740 0.000 0.000 0.283 221 N C 0.729 176.280 175.510 0.068 0.000 1.105 221 N CA -0.804 52.281 53.050 0.059 0.000 0.840 221 N CB 0.843 39.367 38.487 0.062 0.000 1.633 221 N HN -0.030 nan 8.380 nan 0.000 0.476 222 I N 0.139 120.747 120.570 0.063 0.000 2.145 222 I HA -0.199 3.971 4.170 0.000 0.000 0.244 222 I C -0.829 175.357 176.117 0.115 0.000 1.075 222 I CA 1.687 63.034 61.300 0.078 0.000 1.332 222 I CB -0.853 37.174 38.000 0.044 0.000 1.033 222 I HN 0.566 nan 8.210 nan 0.000 0.410 223 P HA -0.160 nan 4.420 nan 0.000 0.215 223 P C 1.499 178.904 177.300 0.175 0.000 1.157 223 P CA 1.854 65.027 63.100 0.122 0.000 0.863 223 P CB -0.045 31.709 31.700 0.089 0.000 0.787 224 A N -0.059 122.847 122.820 0.143 0.000 1.933 224 A HA -0.229 4.091 4.320 0.000 0.000 0.218 224 A C 2.095 179.749 177.584 0.116 0.000 1.175 224 A CA 1.741 53.865 52.037 0.145 0.000 0.628 224 A CB -0.997 18.058 19.000 0.091 0.000 0.814 224 A HN 0.142 nan 8.150 nan 0.000 0.444 225 K N -1.747 118.712 120.400 0.099 0.000 2.062 225 K HA -0.057 4.263 4.320 0.000 0.000 0.205 225 K C 1.850 178.501 176.600 0.086 0.000 1.051 225 K CA 1.375 57.699 56.287 0.062 0.000 0.941 225 K CB -0.346 32.191 32.500 0.062 0.000 0.719 225 K HN 0.490 nan 8.250 nan 0.000 0.440 226 F N 1.911 121.870 119.950 0.014 0.000 2.075 226 F HA -0.233 4.295 4.527 0.001 0.000 0.297 226 F C 2.078 177.896 175.800 0.029 0.000 1.113 226 F CA 1.085 59.095 58.000 0.017 0.000 1.218 226 F CB -0.271 38.741 39.000 0.021 0.000 0.984 226 F HN -0.122 nan 8.300 nan 0.000 0.472 227 L N 0.711 122.059 121.223 0.207 0.000 2.042 227 L HA -0.215 4.126 4.340 0.000 0.000 0.210 227 L C 2.283 179.151 176.870 -0.003 0.000 1.076 227 L CA 2.023 56.917 54.840 0.091 0.000 0.749 227 L CB -0.984 41.047 42.059 -0.046 0.000 0.893 227 L HN 0.198 nan 8.230 nan 0.000 0.432 228 E N -0.952 119.260 120.200 0.019 0.000 2.072 228 E HA -0.108 4.242 4.350 0.000 0.000 0.191 228 E C 2.135 178.690 176.600 -0.074 0.000 0.985 228 E CA 1.257 57.672 56.400 0.025 0.000 0.801 228 E CB -0.600 29.104 29.700 0.007 0.000 0.750 228 E HN 0.465 nan 8.360 nan 0.000 0.452 229 G N 0.263 108.982 108.800 -0.134 0.000 2.421 229 G HA2 -0.198 3.762 3.960 0.000 0.000 0.217 229 G HA3 -0.198 3.762 3.960 0.000 0.000 0.217 229 G C 1.468 176.248 174.900 -0.201 0.000 1.143 229 G CA 0.771 45.762 45.100 -0.182 0.000 0.784 229 G HN 0.319 nan 8.290 nan 0.000 0.541 230 L N 0.388 121.467 121.223 -0.240 0.000 2.044 230 L HA 0.123 4.464 4.340 0.000 0.000 0.205 230 L C 2.675 179.611 176.870 0.111 0.000 1.075 230 L CA 2.494 57.248 54.840 -0.143 0.000 0.747 230 L CB -0.781 41.176 42.059 -0.170 0.000 0.903 230 L HN 0.158 nan 8.230 nan 0.000 0.435 231 T N -1.311 113.335 114.554 0.154 0.000 3.067 231 T HA -0.045 4.306 4.350 0.000 0.000 0.261 231 T C 1.782 176.456 174.700 -0.042 0.000 1.110 231 T CA 0.780 62.968 62.100 0.146 0.000 1.113 231 T CB -0.265 68.610 68.868 0.011 0.000 0.917 231 T HN 0.290 nan 8.240 nan 0.000 0.499 232 L N 1.602 122.759 121.223 -0.111 0.000 2.127 232 L HA 0.001 4.342 4.340 0.000 0.000 0.211 232 L C 2.346 179.068 176.870 -0.248 0.000 1.089 232 L CA 1.753 56.448 54.840 -0.242 0.000 0.757 232 L CB -0.456 41.451 42.059 -0.254 0.000 0.899 232 L HN 0.178 nan 8.230 nan 0.000 0.434 233 R N -1.217 119.208 120.500 -0.125 0.000 2.091 233 R HA -0.127 4.214 4.340 0.000 0.000 0.238 233 R C 2.023 178.300 176.300 -0.039 0.000 1.136 233 R CA 1.917 57.967 56.100 -0.083 0.000 0.959 233 R CB -1.186 29.101 30.300 -0.021 0.000 0.856 233 R HN 0.392 nan 8.270 nan 0.000 0.437 234 T N 1.034 115.603 114.554 0.026 0.000 2.821 234 T HA -0.055 4.295 4.350 0.000 0.000 0.267 234 T C 1.558 176.272 174.700 0.023 0.000 1.046 234 T CA 1.019 63.152 62.100 0.054 0.000 1.139 234 T CB -0.215 68.673 68.868 0.033 0.000 0.871 234 T HN 0.303 nan 8.240 nan 0.000 0.454 235 N N 1.136 119.789 118.700 -0.078 0.000 2.188 235 N HA -0.074 4.666 4.740 0.000 0.000 0.184 235 N C 2.073 177.566 175.510 -0.028 0.000 1.018 235 N CA 0.966 53.992 53.050 -0.040 0.000 0.858 235 N CB -0.083 38.308 38.487 -0.160 0.000 0.989 235 N HN 0.555 nan 8.380 nan 0.000 0.426 236 Q N -0.008 119.616 119.800 -0.293 0.000 2.079 236 Q HA -0.054 4.286 4.340 0.000 0.000 0.200 236 Q C 1.870 177.863 176.000 -0.012 0.000 0.974 236 Q CA 1.312 56.978 55.803 -0.228 0.000 0.840 236 Q CB -0.114 28.457 28.738 -0.279 0.000 0.898 236 Q HN 0.305 nan 8.270 nan 0.000 0.430 237 T N 0.897 115.460 114.554 0.015 0.000 2.746 237 T HA -0.159 4.191 4.350 0.000 0.000 0.267 237 T C 1.361 176.117 174.700 0.094 0.000 1.039 237 T CA 1.086 63.213 62.100 0.046 0.000 1.142 237 T CB -0.389 68.516 68.868 0.062 0.000 0.866 237 T HN 0.254 nan 8.240 nan 0.000 0.444 238 F N 2.551 122.517 119.950 0.027 0.000 2.095 238 F HA -0.152 4.376 4.527 0.001 0.000 0.298 238 F C 2.637 178.478 175.800 0.068 0.000 1.104 238 F CA 1.451 59.496 58.000 0.076 0.000 1.232 238 F CB -0.155 38.913 39.000 0.113 0.000 0.987 238 F HN -0.112 nan 8.300 nan 0.000 0.475 239 R N 0.855 121.459 120.500 0.173 0.000 2.083 239 R HA -0.186 4.155 4.340 0.000 0.000 0.237 239 R C 1.785 177.929 176.300 -0.260 0.000 1.137 239 R CA 2.353 58.242 56.100 -0.351 0.000 0.951 239 R CB -1.112 28.912 30.300 -0.461 0.000 0.851 239 R HN 0.297 nan 8.270 nan 0.000 0.434 240 D N -0.350 119.974 120.400 -0.127 0.000 2.097 240 D HA -0.099 4.541 4.640 0.000 0.000 0.195 240 D C 1.814 178.053 176.300 -0.102 0.000 0.989 240 D CA 1.937 55.875 54.000 -0.102 0.000 0.827 240 D CB -0.494 40.269 40.800 -0.061 0.000 0.966 240 D HN 0.291 nan 8.370 nan 0.000 0.456 241 T N 0.095 114.587 114.554 -0.103 0.000 2.746 241 T HA -0.199 4.152 4.350 0.000 0.000 0.267 241 T C 1.791 176.399 174.700 -0.153 0.000 1.039 241 T CA 0.968 62.995 62.100 -0.122 0.000 1.142 241 T CB -0.535 68.257 68.868 -0.127 0.000 0.866 241 T HN 0.187 nan 8.240 nan 0.000 0.444 242 Y N 2.240 122.335 120.300 -0.343 0.000 2.128 242 Y HA -0.120 4.430 4.550 0.001 0.000 0.284 242 Y C 2.537 178.343 175.900 -0.157 0.000 1.154 242 Y CA 1.102 59.026 58.100 -0.294 0.000 1.149 242 Y CB -0.794 37.508 38.460 -0.264 0.000 0.976 242 Y HN 0.179 nan 8.280 nan 0.000 0.505 243 A N 0.432 123.151 122.820 -0.167 0.000 1.898 243 A HA -0.052 4.268 4.320 0.000 0.000 0.216 243 A C 2.387 179.854 177.584 -0.195 0.000 1.181 243 A CA 1.721 53.637 52.037 -0.201 0.000 0.620 243 A CB -1.513 17.421 19.000 -0.109 0.000 0.819 243 A HN 0.611 nan 8.150 nan 0.000 0.442 244 A N -0.552 122.176 122.820 -0.152 0.000 2.125 244 A HA -0.111 4.209 4.320 0.000 0.000 0.219 244 A C 1.295 178.797 177.584 -0.137 0.000 1.156 244 A CA 1.746 53.709 52.037 -0.122 0.000 0.671 244 A CB -0.371 18.572 19.000 -0.094 0.000 0.794 244 A HN 0.396 nan 8.150 nan 0.000 0.459 245 D N -1.585 118.703 120.400 -0.188 0.000 2.340 245 D HA 0.331 4.971 4.640 0.000 0.000 0.217 245 D C 1.218 177.388 176.300 -0.216 0.000 1.081 245 D CA 0.991 54.883 54.000 -0.181 0.000 0.842 245 D CB 0.201 40.895 40.800 -0.178 0.000 0.934 245 D HN 0.517 nan 8.370 nan 0.000 0.511 246 G N 0.069 108.723 108.800 -0.243 0.000 2.141 246 G HA2 -0.170 3.790 3.960 0.000 0.000 0.231 246 G HA3 -0.170 3.790 3.960 0.000 0.000 0.231 246 G C 0.721 175.422 174.900 -0.332 0.000 0.984 246 G CA -0.207 44.758 45.100 -0.226 0.000 0.660 246 G HN 0.538 nan 8.290 nan 0.000 0.525 247 G N -0.478 107.934 108.800 -0.646 0.000 2.361 247 G HA2 0.510 4.470 3.960 0.000 0.000 0.260 247 G HA3 0.510 4.470 3.960 0.000 0.000 0.260 247 G C 0.622 175.243 174.900 -0.465 0.000 1.261 247 G CA -0.220 44.224 45.100 -1.093 0.000 0.897 247 G HN 0.451 nan 8.290 nan 0.000 0.499 248 R N 1.417 121.857 120.500 -0.100 0.000 2.549 248 R HA 0.094 4.434 4.340 0.000 0.000 0.361 248 R C 0.443 176.826 176.300 0.139 0.000 0.969 248 R CA -0.302 55.830 56.100 0.054 0.000 1.158 248 R CB 0.588 30.886 30.300 -0.003 0.000 1.456 248 R HN 0.451 nan 8.270 nan 0.000 0.540 249 N N 0.838 119.675 118.700 0.228 0.000 2.389 249 N HA 0.134 4.874 4.740 0.000 0.000 0.260 249 N C -0.893 174.665 175.510 0.079 0.000 1.191 249 N CA 0.047 53.182 53.050 0.142 0.000 0.885 249 N CB 1.127 39.678 38.487 0.107 0.000 1.162 249 N HN 0.213 nan 8.380 nan 0.000 0.512 250 G N -0.634 108.229 108.800 0.105 0.000 2.542 250 G HA2 0.524 4.484 3.960 0.000 0.000 0.311 250 G HA3 0.524 4.484 3.960 0.000 0.000 0.311 250 G C -1.058 173.598 174.900 -0.408 0.000 1.298 250 G CA -0.336 44.595 45.100 -0.281 0.000 0.973 250 G HN 0.026 nan 8.290 nan 0.000 0.487 251 V N 1.438 120.942 119.914 -0.684 0.000 2.481 251 V HA 0.546 4.666 4.120 0.000 0.000 0.286 251 V C -0.919 174.520 176.094 -1.092 0.000 1.042 251 V CA -0.407 61.453 62.300 -0.734 0.000 0.928 251 V CB 1.046 32.303 31.823 -0.944 0.000 0.986 251 V HN 0.557 nan 8.190 nan 0.000 0.462 252 F N 3.374 122.988 119.950 -0.560 0.000 2.500 252 F HA 0.481 5.008 4.527 0.000 0.000 0.349 252 F C 0.311 175.647 175.800 -0.774 0.000 1.127 252 F CA -0.713 56.855 58.000 -0.720 0.000 0.998 252 F CB 1.407 39.993 39.000 -0.689 0.000 1.237 252 F HN 0.376 nan 8.300 nan 0.000 0.439 253 N N 4.923 123.294 118.700 -0.548 0.000 2.546 253 N HA 0.293 5.034 4.740 0.000 0.000 0.238 253 N C -1.055 174.394 175.510 -0.102 0.000 0.984 253 N CA -0.159 52.757 53.050 -0.224 0.000 0.935 253 N CB 0.643 39.177 38.487 0.078 0.000 1.122 253 N HN 0.500 nan 8.380 nan 0.000 0.510 254 F N 2.854 122.806 119.950 0.003 0.000 2.389 254 F HA 0.289 4.816 4.527 0.001 0.000 0.327 254 F C -1.501 174.279 175.800 -0.032 0.000 1.204 254 F CA -1.721 56.236 58.000 -0.072 0.000 1.209 254 F CB 1.168 40.139 39.000 -0.049 0.000 1.460 254 F HN 0.124 nan 8.300 nan 0.000 0.537 255 P HA 0.118 nan 4.420 nan 0.000 0.274 255 P C -2.413 174.938 177.300 0.085 0.000 1.246 255 P CA -1.397 61.785 63.100 0.136 0.000 0.795 255 P CB 0.619 32.438 31.700 0.198 0.000 1.006 256 P HA 0.036 nan 4.420 nan 0.000 0.254 256 P C -0.421 176.901 177.300 0.037 0.000 1.631 256 P CA 0.284 63.409 63.100 0.041 0.000 0.861 256 P CB -0.326 31.398 31.700 0.041 0.000 1.663 257 N N -1.383 117.340 118.700 0.039 0.000 3.179 257 N HA 0.444 5.184 4.740 0.000 0.000 0.250 257 N C -0.881 174.598 175.510 -0.052 0.000 1.507 257 N CA -0.312 52.753 53.050 0.025 0.000 0.883 257 N CB 1.171 39.722 38.487 0.107 0.000 1.435 257 N HN 0.050 nan 8.380 nan 0.000 0.532 258 G N -0.501 108.153 108.800 -0.242 0.000 2.906 258 G HA2 0.309 4.269 3.960 0.000 0.000 0.686 258 G HA3 0.309 4.269 3.960 0.000 0.000 0.686 258 G C -0.635 173.836 174.900 -0.714 0.000 1.170 258 G CA -0.205 44.417 45.100 -0.797 0.000 0.775 258 G HN 1.391 nan 8.290 nan 0.000 0.630 259 T N -1.277 112.643 114.554 -1.056 0.000 2.888 259 T HA 0.632 4.982 4.350 0.000 0.000 0.288 259 T C 0.186 174.695 174.700 -0.319 0.000 1.063 259 T CA -0.515 61.330 62.100 -0.425 0.000 1.010 259 T CB 1.966 70.698 68.868 -0.228 0.000 1.214 259 T HN 1.112 nan 8.240 nan 0.000 0.533 260 H N 1.340 120.290 119.070 -0.200 0.000 3.220 260 H HA 0.499 5.055 4.556 0.000 0.000 0.225 260 H C 0.016 175.059 175.328 -0.475 0.000 1.869 260 H CA 0.436 56.397 56.048 -0.144 0.000 1.428 260 H CB -0.819 29.015 29.762 0.119 0.000 1.792 260 H HN 0.766 nan 8.280 nan 0.000 0.595 261 S N -0.355 114.726 115.700 -1.033 0.000 2.579 261 S HA 0.088 4.558 4.470 0.000 0.000 0.272 261 S C 0.482 174.260 174.600 -1.370 0.000 1.141 261 S CA -1.151 56.462 58.200 -0.979 0.000 0.843 261 S CB 0.337 63.401 63.200 -0.228 0.000 1.122 261 S HN 0.491 nan 8.310 nan 0.000 0.468 262 W N 0.863 121.750 121.300 -0.688 0.000 2.325 262 W HA 0.045 4.704 4.660 -0.000 0.000 0.299 262 W C -1.287 175.076 176.519 -0.261 0.000 1.215 262 W CA 1.950 59.112 57.345 -0.306 0.000 1.244 262 W CB -1.943 27.451 29.460 -0.111 0.000 1.140 262 W HN 0.589 nan 8.180 nan 0.000 0.523 263 P HA -0.226 nan 4.420 nan 0.000 0.215 263 P C 0.972 178.067 177.300 -0.340 0.000 1.153 263 P CA 1.841 64.807 63.100 -0.224 0.000 0.853 263 P CB -0.280 31.198 31.700 -0.370 0.000 0.788 264 Y N -2.635 117.517 120.300 -0.246 0.000 2.314 264 Y HA -0.123 4.427 4.550 0.000 0.000 0.293 264 Y C 2.301 178.075 175.900 -0.210 0.000 1.129 264 Y CA 0.680 58.639 58.100 -0.235 0.000 1.201 264 Y CB -1.054 37.263 38.460 -0.239 0.000 0.999 264 Y HN 0.021 nan 8.280 nan 0.000 0.541 265 W N 0.373 121.652 121.300 -0.035 0.000 2.436 265 W HA -0.109 4.551 4.660 0.000 0.000 0.284 265 W C 2.226 178.808 176.519 0.105 0.000 1.225 265 W CA 0.873 58.162 57.345 -0.094 0.000 1.271 265 W CB -1.182 28.067 29.460 -0.351 0.000 1.114 265 W HN 0.241 nan 8.180 nan 0.000 0.559 266 N N 0.972 119.872 118.700 0.333 0.000 2.142 266 N HA -0.183 4.558 4.740 0.000 0.000 0.186 266 N C 1.710 177.332 175.510 0.186 0.000 1.023 266 N CA 1.171 54.439 53.050 0.363 0.000 0.852 266 N CB -0.281 38.363 38.487 0.262 0.000 0.998 266 N HN 0.068 nan 8.380 nan 0.000 0.424 267 E N 0.584 120.827 120.200 0.071 0.000 2.085 267 E HA -0.206 4.144 4.350 0.000 0.000 0.194 267 E C 1.658 178.279 176.600 0.034 0.000 0.994 267 E CA 1.152 57.568 56.400 0.026 0.000 0.801 267 E CB 0.074 29.758 29.700 -0.027 0.000 0.743 267 E HN 0.443 nan 8.360 nan 0.000 0.453 268 Q N 0.177 119.982 119.800 0.008 0.000 2.167 268 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 268 Q C 2.290 178.236 176.000 -0.089 0.000 0.970 268 Q CA 0.524 56.319 55.803 -0.013 0.000 0.855 268 Q CB -0.346 28.335 28.738 -0.095 0.000 0.911 268 Q HN 0.264 nan 8.270 nan 0.000 0.438 269 L N 0.022 121.259 121.223 0.023 0.000 2.141 269 L HA -0.098 4.242 4.340 0.000 0.000 0.209 269 L C 2.028 178.908 176.870 0.016 0.000 1.094 269 L CA 1.103 55.923 54.840 -0.033 0.000 0.763 269 L CB -0.229 41.856 42.059 0.043 0.000 0.908 269 L HN -0.078 nan 8.230 nan 0.000 0.437 270 V N -0.480 119.457 119.914 0.038 0.000 2.488 270 V HA -0.131 3.989 4.120 0.000 0.000 0.246 270 V C 2.695 178.756 176.094 -0.056 0.000 1.046 270 V CA 1.276 63.580 62.300 0.008 0.000 1.053 270 V CB -1.030 30.808 31.823 0.025 0.000 0.679 270 V HN 0.540 nan 8.190 nan 0.000 0.458 271 A N 1.137 123.932 122.820 -0.042 0.000 1.930 271 A HA -0.210 4.110 4.320 0.000 0.000 0.217 271 A C 2.225 179.717 177.584 -0.153 0.000 1.175 271 A CA 2.143 54.189 52.037 0.015 0.000 0.627 271 A CB -0.473 18.659 19.000 0.220 0.000 0.815 271 A HN 0.673 nan 8.150 nan 0.000 0.443 272 M N -1.591 117.643 119.600 -0.610 0.000 2.558 272 M HA 0.151 4.631 4.480 0.000 0.000 0.255 272 M C 1.682 177.772 176.300 -0.349 0.000 1.113 272 M CA 1.702 56.452 55.300 -0.918 0.000 1.097 272 M CB -0.310 31.384 32.600 -1.510 0.000 1.426 272 M HN 0.250 nan 8.290 nan 0.000 0.488 273 K N 1.665 121.932 120.400 -0.222 0.000 2.020 273 K HA -0.183 4.137 4.320 0.000 0.000 0.212 273 K C 2.110 178.616 176.600 -0.157 0.000 1.050 273 K CA 2.191 58.351 56.287 -0.212 0.000 0.929 273 K CB -0.330 31.903 32.500 -0.445 0.000 0.714 273 K HN 0.479 nan 8.250 nan 0.000 0.443 274 A N 1.011 123.771 122.820 -0.100 0.000 1.908 274 A HA -0.251 4.070 4.320 0.000 0.000 0.218 274 A C 1.861 179.467 177.584 0.037 0.000 1.181 274 A CA 2.298 54.320 52.037 -0.024 0.000 0.627 274 A CB -0.871 18.134 19.000 0.008 0.000 0.818 274 A HN 0.609 nan 8.150 nan 0.000 0.445 275 D N -0.491 119.948 120.400 0.064 0.000 2.144 275 D HA -0.100 4.540 4.640 0.000 0.000 0.199 275 D C 1.719 178.084 176.300 0.107 0.000 0.984 275 D CA 1.283 55.382 54.000 0.165 0.000 0.834 275 D CB -0.155 40.864 40.800 0.365 0.000 0.955 275 D HN 0.519 nan 8.370 nan 0.000 0.465 276 I N -0.004 120.489 120.570 -0.128 0.000 2.353 276 I HA -0.204 3.966 4.170 0.000 0.000 0.248 276 I C 2.338 178.385 176.117 -0.116 0.000 1.119 276 I CA 0.755 61.843 61.300 -0.352 0.000 1.417 276 I CB -0.278 37.445 38.000 -0.460 0.000 1.078 276 I HN 0.098 nan 8.210 nan 0.000 0.421 277 Q N -0.185 119.590 119.800 -0.041 0.000 2.050 277 Q HA -0.260 4.080 4.340 0.000 0.000 0.202 277 Q C 2.301 178.326 176.000 0.043 0.000 0.980 277 Q CA 1.547 57.349 55.803 -0.001 0.000 0.840 277 Q CB -0.339 28.390 28.738 -0.015 0.000 0.898 277 Q HN 0.548 nan 8.270 nan 0.000 0.424 278 H N 0.243 119.312 119.070 -0.001 0.000 2.387 278 H HA -0.075 4.481 4.556 0.000 0.000 0.299 278 H C 1.865 177.216 175.328 0.038 0.000 1.090 278 H CA 1.448 57.512 56.048 0.026 0.000 1.332 278 H CB 0.223 30.013 29.762 0.046 0.000 1.386 278 H HN 0.066 nan 8.280 nan 0.000 0.516 279 V N 1.078 121.136 119.914 0.241 0.000 2.407 279 V HA -0.172 3.948 4.120 0.000 0.000 0.245 279 V C 2.879 178.998 176.094 0.041 0.000 1.041 279 V CA 1.238 63.658 62.300 0.201 0.000 1.040 279 V CB -0.314 31.706 31.823 0.330 0.000 0.671 279 V HN 0.295 nan 8.190 nan 0.000 0.455 280 L N -0.489 120.720 121.223 -0.023 0.000 2.249 280 L HA 0.072 4.412 4.340 0.000 0.000 0.207 280 L C 1.835 178.646 176.870 -0.098 0.000 1.090 280 L CA 1.329 56.090 54.840 -0.132 0.000 0.802 280 L CB -0.398 41.585 42.059 -0.127 0.000 0.947 280 L HN 0.384 nan 8.230 nan 0.000 0.453 281 N N -0.852 117.846 118.700 -0.004 0.000 2.348 281 N HA 0.171 4.911 4.740 0.000 0.000 0.183 281 N C 0.796 176.287 175.510 -0.032 0.000 1.094 281 N CA 0.364 53.441 53.050 0.044 0.000 0.885 281 N CB 0.879 39.399 38.487 0.054 0.000 1.065 281 N HN 0.273 nan 8.380 nan 0.000 0.472 282 G N 0.000 108.729 108.800 -0.119 0.000 5.446 282 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 282 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 282 G CA 0.000 44.954 45.100 -0.243 0.000 0.502 282 G HN 0.000 nan 8.290 nan 0.000 0.925