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 1h9v_1_A DATA FIRST_RESID 1 DATA SEQUENCE APPKAVLKLE PPWINVLQED SVTLTcQGAR SPESDSIQWF HNGNLIPTHT DATA SEQUENCE QPSYRFKANN NDSGEYTcQT GQTSLSDPVH LTVLSEWLVL QTPHLEFQEG DATA SEQUENCE ETIMLRcHSW KDKPLVKVTF FQNGKSQKFS RLDPTFSIPQ ANHSHSGDYH DATA SEQUENCE cTGNIGYTLF SSKPVTITVQ VP 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.575 177.584 -0.015 0.000 1.274 1 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 1 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 2 P HA 0.533 nan 4.420 nan 0.000 0.272 2 P C -2.530 174.760 177.300 -0.017 0.000 1.240 2 P CA -0.730 62.361 63.100 -0.015 0.000 0.791 2 P CB -0.217 31.474 31.700 -0.015 0.000 0.978 3 P HA 0.043 nan 4.420 nan 0.000 0.270 3 P C -0.544 176.742 177.300 -0.023 0.000 1.227 3 P CA -0.017 63.073 63.100 -0.018 0.000 0.788 3 P CB 0.325 32.016 31.700 -0.015 0.000 0.926 4 K N 0.521 120.906 120.400 -0.025 0.000 2.123 4 K HA 0.740 5.042 4.320 -0.030 0.000 0.259 4 K C -0.369 176.210 176.600 -0.035 0.000 0.960 4 K CA -1.041 55.227 56.287 -0.032 0.000 0.872 4 K CB 1.241 33.721 32.500 -0.033 0.000 1.079 4 K HN 0.355 nan 8.250 nan 0.000 0.440 5 A N 1.965 124.757 122.820 -0.046 0.000 2.483 5 A HA 0.258 4.560 4.320 -0.030 0.000 0.238 5 A C -0.147 177.407 177.584 -0.049 0.000 1.070 5 A CA -0.568 51.435 52.037 -0.055 0.000 0.770 5 A CB 0.222 19.171 19.000 -0.086 0.000 1.008 5 A HN 0.495 nan 8.150 nan 0.000 0.497 6 V N 3.655 123.545 119.914 -0.041 0.000 2.328 6 V HA 0.282 4.384 4.120 -0.030 0.000 0.278 6 V C -0.292 175.787 176.094 -0.026 0.000 1.021 6 V CA -0.501 61.783 62.300 -0.027 0.000 0.838 6 V CB 0.824 32.638 31.823 -0.015 0.000 0.999 6 V HN 0.747 nan 8.190 nan 0.000 0.447 7 L N 6.858 128.068 121.223 -0.021 0.000 2.276 7 L HA 0.636 4.958 4.340 -0.030 0.000 0.286 7 L C -0.182 176.705 176.870 0.028 0.000 1.061 7 L CA 0.156 54.997 54.840 0.002 0.000 0.807 7 L CB 0.752 42.813 42.059 0.002 0.000 1.177 7 L HN 0.430 nan 8.230 nan 0.000 0.429 8 K N 4.583 125.017 120.400 0.056 0.000 2.267 8 K HA 0.612 4.914 4.320 -0.030 0.000 0.246 8 K C -1.472 175.141 176.600 0.022 0.000 0.954 8 K CA -0.743 55.559 56.287 0.025 0.000 0.824 8 K CB 2.273 34.780 32.500 0.012 0.000 1.167 8 K HN 0.522 nan 8.250 nan 0.000 0.431 9 L N 1.795 122.988 121.223 -0.050 0.000 2.362 9 L HA 0.455 4.778 4.340 -0.030 0.000 0.275 9 L C -1.177 175.594 176.870 -0.164 0.000 0.998 9 L CA -0.039 54.742 54.840 -0.098 0.000 0.820 9 L CB 1.519 43.500 42.059 -0.130 0.000 1.270 9 L HN 0.455 nan 8.230 nan 0.000 0.415 10 E N 5.379 125.478 120.200 -0.168 0.000 2.302 10 E HA 0.404 4.736 4.350 -0.030 0.000 0.263 10 E C -2.611 173.864 176.600 -0.209 0.000 0.897 10 E CA -1.700 54.580 56.400 -0.199 0.000 0.809 10 E CB 1.694 31.313 29.700 -0.135 0.000 1.270 10 E HN 0.405 nan 8.360 nan 0.000 0.410 11 P HA 0.109 nan 4.420 nan 0.000 0.272 11 P C -1.667 175.288 177.300 -0.575 0.000 1.223 11 P CA -1.087 61.750 63.100 -0.438 0.000 0.784 11 P CB 0.461 31.924 31.700 -0.394 0.000 0.923 12 P HA -0.120 nan 4.420 nan 0.000 0.231 12 P C -0.504 176.471 177.300 -0.541 0.000 1.158 12 P CA 0.606 63.315 63.100 -0.653 0.000 0.763 12 P CB -0.060 31.245 31.700 -0.658 0.000 0.805 13 W N 1.780 122.999 121.300 -0.134 0.000 2.322 13 W HA 0.137 4.777 4.660 -0.034 0.000 0.328 13 W C 1.925 178.377 176.519 -0.112 0.000 1.395 13 W CA -1.082 56.193 57.345 -0.118 0.000 1.267 13 W CB -0.399 28.997 29.460 -0.107 0.000 1.259 13 W HN -0.071 nan 8.180 nan 0.000 0.560 14 I N 0.529 121.169 120.570 0.117 0.000 3.111 14 I HA -0.027 4.125 4.170 -0.030 0.000 0.272 14 I C 0.278 176.439 176.117 0.073 0.000 1.268 14 I CA 0.252 61.584 61.300 0.053 0.000 1.467 14 I CB -0.439 37.588 38.000 0.045 0.000 1.087 14 I HN 0.359 nan 8.210 nan 0.000 0.467 15 N N 2.522 121.286 118.700 0.108 0.000 2.448 15 N HA 0.467 5.189 4.740 -0.030 0.000 0.279 15 N C -0.690 174.860 175.510 0.068 0.000 1.025 15 N CA -0.576 52.522 53.050 0.080 0.000 0.898 15 N CB 2.169 40.703 38.487 0.078 0.000 1.303 15 N HN 0.138 nan 8.380 nan 0.000 0.495 16 V N -0.763 119.177 119.914 0.044 0.000 3.113 16 V HA 0.687 4.789 4.120 -0.030 0.000 0.316 16 V C 0.008 176.130 176.094 0.047 0.000 1.125 16 V CA -1.094 61.218 62.300 0.021 0.000 1.026 16 V CB 1.518 33.331 31.823 -0.017 0.000 1.080 16 V HN 0.474 nan 8.190 nan 0.000 0.444 17 L N 0.483 121.754 121.223 0.080 0.000 2.365 17 L HA 0.514 4.836 4.340 -0.030 0.000 0.267 17 L C 0.570 177.526 176.870 0.143 0.000 1.033 17 L CA -0.742 54.178 54.840 0.133 0.000 0.802 17 L CB 1.390 43.606 42.059 0.262 0.000 1.267 17 L HN 0.753 nan 8.230 nan 0.000 0.457 18 Q N 0.391 120.299 119.800 0.180 0.000 2.524 18 Q HA -0.007 4.315 4.340 -0.030 0.000 0.246 18 Q C -0.109 176.008 176.000 0.194 0.000 1.063 18 Q CA -0.046 55.872 55.803 0.191 0.000 0.945 18 Q CB 0.288 29.151 28.738 0.209 0.000 1.292 18 Q HN 0.442 nan 8.270 nan 0.000 0.518 19 E N -0.781 119.475 120.200 0.093 0.000 3.496 19 E HA -0.189 4.143 4.350 -0.030 0.000 0.300 19 E C -1.059 175.506 176.600 -0.058 0.000 0.877 19 E CA 1.017 57.411 56.400 -0.009 0.000 1.050 19 E CB -1.155 28.480 29.700 -0.109 0.000 1.532 19 E HN 0.562 nan 8.360 nan 0.000 0.447 20 D N 0.451 120.820 120.400 -0.052 0.000 2.175 20 D HA 0.281 4.903 4.640 -0.030 0.000 0.248 20 D C -0.183 175.990 176.300 -0.212 0.000 1.047 20 D CA -0.318 53.624 54.000 -0.097 0.000 0.883 20 D CB 1.125 41.882 40.800 -0.072 0.000 1.180 20 D HN -0.202 nan 8.370 nan 0.000 0.438 21 S N 0.730 116.303 115.700 -0.212 0.000 2.430 21 S HA 0.236 4.689 4.470 -0.030 0.000 0.282 21 S C 0.113 174.478 174.600 -0.392 0.000 1.186 21 S CA -0.663 57.357 58.200 -0.301 0.000 1.060 21 S CB 0.473 63.557 63.200 -0.193 0.000 0.966 21 S HN 0.157 nan 8.310 nan 0.000 0.501 22 V N 4.814 124.315 119.914 -0.689 0.000 2.311 22 V HA 0.262 4.364 4.120 -0.030 0.000 0.275 22 V C 0.272 176.062 176.094 -0.507 0.000 1.022 22 V CA -0.568 61.334 62.300 -0.665 0.000 0.830 22 V CB 0.985 32.218 31.823 -0.984 0.000 1.012 22 V HN 0.789 nan 8.190 nan 0.000 0.452 23 T N 7.218 121.606 114.554 -0.278 0.000 2.753 23 T HA 0.563 4.895 4.350 -0.030 0.000 0.297 23 T C -0.044 174.612 174.700 -0.074 0.000 0.981 23 T CA -0.135 61.868 62.100 -0.161 0.000 0.956 23 T CB 0.384 69.184 68.868 -0.113 0.000 0.936 23 T HN 0.314 nan 8.240 nan 0.000 0.463 24 L N 3.166 124.380 121.223 -0.016 0.000 2.399 24 L HA 0.647 4.969 4.340 -0.030 0.000 0.265 24 L C 0.249 177.298 176.870 0.299 0.000 1.089 24 L CA -0.684 54.258 54.840 0.170 0.000 0.802 24 L CB 1.345 43.593 42.059 0.315 0.000 1.180 24 L HN 0.588 nan 8.230 nan 0.000 0.454 25 T N -0.294 114.497 114.554 0.394 0.000 3.355 25 T HA 0.113 4.445 4.350 -0.030 0.000 0.324 25 T C -0.846 174.000 174.700 0.244 0.000 0.932 25 T CA -0.411 61.889 62.100 0.333 0.000 1.032 25 T CB 0.906 69.868 68.868 0.156 0.000 1.027 25 T HN 0.531 nan 8.240 nan 0.000 0.456 26 c N 4.117 122.853 118.600 0.227 0.000 2.464 26 c HA 0.345 4.898 4.570 -0.030 0.000 0.370 26 c C 0.534 174.628 174.090 0.007 0.000 1.267 26 c CA -0.119 56.182 56.329 -0.046 0.000 1.781 26 c CB -0.836 41.475 42.510 -0.331 0.000 2.431 26 c HN 0.838 nan 8.230 nan 0.000 0.556 27 Q N 3.781 123.575 119.800 -0.010 0.000 2.360 27 Q HA 0.472 4.794 4.340 -0.030 0.000 0.254 27 Q C 0.523 176.513 176.000 -0.017 0.000 0.975 27 Q CA -0.064 55.739 55.803 0.000 0.000 0.912 27 Q CB 1.557 30.297 28.738 0.003 0.000 1.212 27 Q HN 0.948 nan 8.270 nan 0.000 0.452 28 G N 0.543 109.338 108.800 -0.008 0.000 2.531 28 G HA2 0.460 4.403 3.960 -0.030 0.000 0.313 28 G HA3 0.460 4.403 3.960 -0.030 0.000 0.313 28 G C 0.321 175.216 174.900 -0.008 0.000 1.238 28 G CA -0.154 44.938 45.100 -0.014 0.000 0.994 28 G HN 0.657 nan 8.290 nan 0.000 0.493 29 A N -0.531 122.283 122.820 -0.009 0.000 1.943 29 A HA 0.329 4.632 4.320 -0.030 0.000 0.213 29 A C 1.517 179.100 177.584 -0.002 0.000 1.181 29 A CA 0.667 52.700 52.037 -0.006 0.000 0.653 29 A CB 0.068 19.062 19.000 -0.009 0.000 0.833 29 A HN 0.570 nan 8.150 nan 0.000 0.451 30 R N -1.325 119.175 120.500 -0.001 0.000 3.018 30 R HA 0.527 4.849 4.340 -0.030 0.000 0.243 30 R C -0.481 175.823 176.300 0.007 0.000 1.315 30 R CA -0.725 55.377 56.100 0.003 0.000 1.039 30 R CB 0.909 31.210 30.300 0.002 0.000 1.315 30 R HN 0.164 nan 8.270 nan 0.000 0.492 31 S N 2.647 118.352 115.700 0.009 0.000 2.558 31 S HA -0.022 4.430 4.470 -0.030 0.000 0.293 31 S C -1.277 173.334 174.600 0.017 0.000 1.292 31 S CA -0.832 57.376 58.200 0.014 0.000 1.063 31 S CB 0.471 63.679 63.200 0.012 0.000 0.831 31 S HN 0.491 nan 8.310 nan 0.000 0.499 32 P HA -0.037 nan 4.420 nan 0.000 0.209 32 P C -0.252 177.067 177.300 0.031 0.000 1.203 32 P CA 0.659 63.779 63.100 0.033 0.000 0.916 32 P CB -0.030 31.700 31.700 0.051 0.000 0.763 33 E N -1.438 118.781 120.200 0.032 0.000 7.581 33 E HA -0.050 4.282 4.350 -0.030 0.000 0.426 33 E C -1.065 175.555 176.600 0.033 0.000 0.500 33 E CA -0.244 56.172 56.400 0.027 0.000 0.975 33 E CB -1.183 28.528 29.700 0.019 0.000 0.955 33 E HN 0.068 nan 8.360 nan 0.000 0.262 34 S N 3.765 119.481 115.700 0.028 0.000 2.571 34 S HA 0.142 4.594 4.470 -0.030 0.000 0.297 34 S C -0.473 174.141 174.600 0.023 0.000 1.234 34 S CA 1.212 59.428 58.200 0.028 0.000 1.120 34 S CB -0.002 63.209 63.200 0.018 0.000 0.923 34 S HN 0.548 nan 8.310 nan 0.000 0.504 35 D N 1.184 121.602 120.400 0.031 0.000 3.114 35 D HA -0.103 4.519 4.640 -0.030 0.000 0.253 35 D C 0.228 176.543 176.300 0.025 0.000 1.046 35 D CA 1.137 55.151 54.000 0.023 0.000 0.897 35 D CB -1.596 39.206 40.800 0.002 0.000 1.018 35 D HN 0.581 nan 8.370 nan 0.000 0.425 36 S N -1.337 114.388 115.700 0.042 0.000 2.967 36 S HA 0.282 4.734 4.470 -0.030 0.000 0.236 36 S C -0.248 174.374 174.600 0.037 0.000 0.804 36 S CA -0.688 57.531 58.200 0.031 0.000 1.223 36 S CB 0.341 63.556 63.200 0.024 0.000 1.268 36 S HN 0.237 nan 8.310 nan 0.000 0.573 37 I N 2.217 122.830 120.570 0.071 0.000 2.433 37 I HA 0.460 4.612 4.170 -0.030 0.000 0.292 37 I C -0.235 175.903 176.117 0.034 0.000 1.001 37 I CA -0.392 60.941 61.300 0.054 0.000 1.119 37 I CB 1.714 39.825 38.000 0.185 0.000 1.289 37 I HN 0.330 nan 8.210 nan 0.000 0.438 38 Q N 4.979 124.715 119.800 -0.106 0.000 2.331 38 Q HA 0.291 4.614 4.340 -0.030 0.000 0.257 38 Q C -1.526 174.251 176.000 -0.371 0.000 0.957 38 Q CA -0.397 55.285 55.803 -0.202 0.000 0.923 38 Q CB 1.578 30.246 28.738 -0.118 0.000 1.212 38 Q HN 0.424 nan 8.270 nan 0.000 0.443 39 W N 2.900 123.958 121.300 -0.404 0.000 2.520 39 W HA 0.473 5.116 4.660 -0.029 0.000 0.323 39 W C -0.775 175.440 176.519 -0.506 0.000 1.062 39 W CA -0.332 56.848 57.345 -0.276 0.000 1.215 39 W CB 0.892 30.233 29.460 -0.199 0.000 1.340 39 W HN 0.455 nan 8.180 nan 0.000 0.516 40 F N 2.912 122.920 119.950 0.097 0.000 2.518 40 F HA 0.208 4.716 4.527 -0.032 0.000 0.323 40 F C 0.125 175.875 175.800 -0.083 0.000 1.129 40 F CA -1.062 56.941 58.000 0.006 0.000 0.920 40 F CB 1.346 40.331 39.000 -0.025 0.000 1.160 40 F HN 0.229 nan 8.300 nan 0.000 0.440 41 H N 5.084 124.116 119.070 -0.064 0.000 2.541 41 H HA 0.269 4.839 4.556 0.024 0.000 0.316 41 H C 0.107 175.386 175.328 -0.081 0.000 1.043 41 H CA -0.220 55.654 56.048 -0.291 0.000 1.232 41 H CB 0.668 30.201 29.762 -0.382 0.000 1.406 41 H HN 0.728 nan 8.280 nan 0.000 0.469 42 N N 3.735 122.398 118.700 -0.061 0.000 2.725 42 N HA -0.195 4.527 4.740 -0.030 0.000 0.249 42 N C 1.057 176.613 175.510 0.077 0.000 1.103 42 N CA 1.413 54.498 53.050 0.058 0.000 0.707 42 N CB -1.304 37.295 38.487 0.187 0.000 1.043 42 N HN 1.049 nan 8.380 nan 0.000 0.553 43 G N -1.199 107.643 108.800 0.071 0.000 2.179 43 G HA2 -0.342 3.600 3.960 -0.030 0.000 0.260 43 G HA3 -0.342 3.600 3.960 -0.030 0.000 0.260 43 G C -0.045 174.963 174.900 0.179 0.000 0.977 43 G CA 0.524 45.654 45.100 0.050 0.000 0.641 43 G HN 0.640 nan 8.290 nan 0.000 0.533 44 N N -0.003 118.831 118.700 0.224 0.000 2.456 44 N HA 0.576 5.298 4.740 -0.030 0.000 0.288 44 N C -0.293 175.354 175.510 0.227 0.000 1.059 44 N CA -0.907 52.265 53.050 0.204 0.000 0.946 44 N CB 1.883 40.429 38.487 0.097 0.000 1.150 44 N HN 0.159 nan 8.380 nan 0.000 0.479 45 L N 2.805 124.109 121.223 0.134 0.000 2.416 45 L HA 0.285 4.607 4.340 -0.030 0.000 0.272 45 L C -0.691 176.073 176.870 -0.176 0.000 1.161 45 L CA 0.160 54.880 54.840 -0.200 0.000 0.845 45 L CB 0.289 42.236 42.059 -0.186 0.000 1.119 45 L HN 0.491 nan 8.230 nan 0.000 0.464 46 I N 7.089 127.509 120.570 -0.250 0.000 2.347 46 I HA 0.248 4.400 4.170 -0.030 0.000 0.283 46 I C -1.710 174.298 176.117 -0.182 0.000 1.058 46 I CA -1.542 59.645 61.300 -0.189 0.000 1.202 46 I CB 0.825 38.692 38.000 -0.221 0.000 1.386 46 I HN 0.549 nan 8.210 nan 0.000 0.475 47 P HA -0.158 nan 4.420 nan 0.000 0.213 47 P C 1.821 179.023 177.300 -0.163 0.000 1.170 47 P CA 1.598 64.616 63.100 -0.136 0.000 0.893 47 P CB -0.033 31.601 31.700 -0.111 0.000 0.784 48 T N -3.508 110.925 114.554 -0.202 0.000 2.755 48 T HA -0.228 4.104 4.350 -0.030 0.000 0.266 48 T C 0.669 175.047 174.700 -0.537 0.000 1.041 48 T CA 1.515 63.411 62.100 -0.340 0.000 1.147 48 T CB -1.182 67.467 68.868 -0.365 0.000 0.847 48 T HN 0.229 nan 8.240 nan 0.000 0.478 49 H N 0.771 119.656 119.070 -0.308 0.000 2.589 49 H HA 0.447 4.980 4.556 -0.039 0.000 0.335 49 H C 0.203 175.406 175.328 -0.208 0.000 1.019 49 H CA 0.052 55.889 56.048 -0.352 0.000 1.213 49 H CB 1.849 31.166 29.762 -0.740 0.000 1.472 49 H HN 0.370 nan 8.280 nan 0.000 0.508 50 T N -0.077 114.483 114.554 0.010 0.000 3.393 50 T HA 0.184 4.516 4.350 -0.030 0.000 0.298 50 T C 0.244 175.044 174.700 0.167 0.000 1.004 50 T CA -0.553 61.614 62.100 0.111 0.000 0.956 50 T CB 0.635 69.526 68.868 0.038 0.000 1.182 50 T HN 0.360 nan 8.240 nan 0.000 0.497 51 Q N 1.027 120.931 119.800 0.174 0.000 2.297 51 Q HA 0.380 4.702 4.340 -0.030 0.000 0.269 51 Q C -2.276 173.931 176.000 0.344 0.000 1.051 51 Q CA -2.242 53.677 55.803 0.193 0.000 0.869 51 Q CB 2.038 30.842 28.738 0.110 0.000 1.346 51 Q HN -0.060 nan 8.270 nan 0.000 0.457 52 P HA -0.028 nan 4.420 nan 0.000 0.231 52 P C -0.544 176.971 177.300 0.358 0.000 1.158 52 P CA 1.035 64.336 63.100 0.334 0.000 0.763 52 P CB 0.418 32.229 31.700 0.185 0.000 0.805 53 S N -0.844 114.987 115.700 0.219 0.000 2.776 53 S HA 0.269 4.722 4.470 -0.030 0.000 0.284 53 S C -1.475 173.119 174.600 -0.009 0.000 1.160 53 S CA -0.418 57.848 58.200 0.110 0.000 1.051 53 S CB 0.546 63.795 63.200 0.083 0.000 1.037 53 S HN -0.045 nan 8.310 nan 0.000 0.485 54 Y N 4.664 124.729 120.300 -0.391 0.000 2.931 54 Y HA 0.453 4.974 4.550 -0.048 0.000 0.330 54 Y C 0.108 175.893 175.900 -0.192 0.000 1.115 54 Y CA -1.271 56.514 58.100 -0.525 0.000 1.283 54 Y CB -0.014 37.751 38.460 -1.157 0.000 1.215 54 Y HN 0.652 nan 8.280 nan 0.000 0.534 55 R N 5.307 125.776 120.500 -0.052 0.000 2.531 55 R HA 0.593 4.915 4.340 -0.030 0.000 0.273 55 R C -1.456 174.862 176.300 0.030 0.000 1.070 55 R CA -0.052 55.997 56.100 -0.085 0.000 1.112 55 R CB 0.647 30.915 30.300 -0.054 0.000 1.049 55 R HN 0.607 nan 8.270 nan 0.000 0.508 56 F N -0.846 118.938 119.950 -0.278 0.000 2.799 56 F HA 0.379 4.897 4.527 -0.016 0.000 0.316 56 F C -1.802 173.920 175.800 -0.130 0.000 1.155 56 F CA -1.457 56.428 58.000 -0.192 0.000 0.916 56 F CB 1.003 39.839 39.000 -0.273 0.000 1.294 56 F HN 0.175 nan 8.300 nan 0.000 0.447 57 K N 2.390 122.808 120.400 0.030 0.000 2.267 57 K HA 0.628 4.930 4.320 -0.030 0.000 0.282 57 K C -0.066 176.589 176.600 0.091 0.000 1.078 57 K CA -0.216 56.044 56.287 -0.044 0.000 0.903 57 K CB 1.407 33.917 32.500 0.018 0.000 1.111 57 K HN 0.915 nan 8.250 nan 0.000 0.475 58 A N 4.359 127.140 122.820 -0.064 0.000 2.483 58 A HA 0.114 4.417 4.320 -0.030 0.000 0.238 58 A C 0.462 178.145 177.584 0.166 0.000 1.070 58 A CA -0.063 52.064 52.037 0.149 0.000 0.770 58 A CB 0.046 19.050 19.000 0.007 0.000 1.008 58 A HN 0.945 nan 8.150 nan 0.000 0.497 59 N N 1.029 119.853 118.700 0.206 0.000 2.610 59 N HA 0.101 4.823 4.740 -0.030 0.000 0.264 59 N C -0.111 175.477 175.510 0.130 0.000 1.348 59 N CA -0.812 52.322 53.050 0.140 0.000 0.819 59 N CB 0.559 39.117 38.487 0.119 0.000 1.521 59 N HN 0.367 nan 8.380 nan 0.000 0.497 60 N N 1.024 119.778 118.700 0.091 0.000 2.122 60 N HA -0.231 4.491 4.740 -0.030 0.000 0.199 60 N C 0.775 176.346 175.510 0.100 0.000 1.007 60 N CA 1.976 55.074 53.050 0.080 0.000 0.892 60 N CB -0.680 37.837 38.487 0.050 0.000 1.050 60 N HN 0.571 nan 8.380 nan 0.000 0.468 61 N N 0.532 119.286 118.700 0.090 0.000 2.459 61 N HA -0.056 4.666 4.740 -0.030 0.000 0.181 61 N C 0.398 175.986 175.510 0.130 0.000 1.046 61 N CA 0.626 53.723 53.050 0.077 0.000 0.904 61 N CB -0.057 38.443 38.487 0.022 0.000 0.964 61 N HN 0.261 nan 8.380 nan 0.000 0.444 62 D N -0.330 120.191 120.400 0.201 0.000 2.363 62 D HA 0.044 4.667 4.640 -0.030 0.000 0.226 62 D C -0.243 176.349 176.300 0.487 0.000 1.020 62 D CA 0.383 54.600 54.000 0.362 0.000 0.892 62 D CB -0.121 40.907 40.800 0.380 0.000 0.900 62 D HN 0.018 nan 8.370 nan 0.000 0.531 63 S N 0.178 116.078 115.700 0.334 0.000 2.531 63 S HA 0.523 4.975 4.470 -0.030 0.000 0.279 63 S C 0.800 175.588 174.600 0.313 0.000 1.305 63 S CA 0.103 58.461 58.200 0.263 0.000 1.058 63 S CB 1.401 64.708 63.200 0.179 0.000 0.899 63 S HN 0.432 nan 8.310 nan 0.000 0.493 64 G N 2.254 111.191 108.800 0.229 0.000 2.350 64 G HA2 0.185 4.127 3.960 -0.030 0.000 0.276 64 G HA3 0.185 4.127 3.960 -0.030 0.000 0.276 64 G C -1.792 173.157 174.900 0.081 0.000 1.313 64 G CA -0.908 44.278 45.100 0.143 0.000 0.903 64 G HN 0.571 nan 8.290 nan 0.000 0.490 65 E N -0.464 119.714 120.200 -0.037 0.000 2.175 65 E HA 0.622 4.955 4.350 -0.030 0.000 0.278 65 E C -1.436 175.221 176.600 0.097 0.000 0.969 65 E CA -0.631 55.717 56.400 -0.087 0.000 0.796 65 E CB 1.017 30.614 29.700 -0.172 0.000 1.104 65 E HN 0.347 nan 8.360 nan 0.000 0.395 66 Y N 1.761 121.950 120.300 -0.185 0.000 2.331 66 Y HA 0.310 4.838 4.550 -0.037 0.000 0.334 66 Y C 0.049 175.956 175.900 0.013 0.000 0.960 66 Y CA -0.988 57.102 58.100 -0.016 0.000 1.130 66 Y CB 1.867 40.385 38.460 0.096 0.000 1.164 66 Y HN 0.391 nan 8.280 nan 0.000 0.458 67 T N -0.292 114.359 114.554 0.161 0.000 2.916 67 T HA 0.810 5.143 4.350 -0.030 0.000 0.292 67 T C -0.429 174.315 174.700 0.073 0.000 1.055 67 T CA -0.873 61.268 62.100 0.068 0.000 1.009 67 T CB 1.593 70.446 68.868 -0.025 0.000 1.118 67 T HN 0.876 nan 8.240 nan 0.000 0.497 68 c N 1.105 119.657 118.600 -0.079 0.000 3.170 68 c HA 0.919 5.471 4.570 -0.030 0.000 0.319 68 c C -1.735 172.246 174.090 -0.181 0.000 1.260 68 c CA -0.815 55.359 56.329 -0.259 0.000 1.374 68 c CB 0.947 42.944 42.510 -0.855 0.000 1.739 68 c HN 1.395 nan 8.230 nan 0.000 0.479 69 Q N 1.342 121.052 119.800 -0.151 0.000 2.320 69 Q HA 0.656 4.979 4.340 -0.030 0.000 0.272 69 Q C -0.404 175.546 176.000 -0.084 0.000 1.023 69 Q CA -0.165 55.585 55.803 -0.088 0.000 0.855 69 Q CB 1.863 30.590 28.738 -0.018 0.000 1.367 69 Q HN 1.096 nan 8.270 nan 0.000 0.406 70 T N -1.150 113.363 114.554 -0.069 0.000 2.994 70 T HA 0.499 4.831 4.350 -0.030 0.000 0.322 70 T C 1.069 175.759 174.700 -0.017 0.000 1.199 70 T CA 0.079 62.154 62.100 -0.041 0.000 0.945 70 T CB 0.400 69.249 68.868 -0.031 0.000 1.754 70 T HN 0.788 nan 8.240 nan 0.000 0.571 71 G N -0.102 108.693 108.800 -0.008 0.000 2.838 71 G HA2 0.122 4.064 3.960 -0.030 0.000 0.210 71 G HA3 0.122 4.064 3.960 -0.030 0.000 0.210 71 G C 1.043 175.940 174.900 -0.005 0.000 1.153 71 G CA 0.107 45.206 45.100 -0.002 0.000 0.778 71 G HN 0.742 nan 8.290 nan 0.000 0.539 72 Q N 0.806 120.600 119.800 -0.008 0.000 2.089 72 Q HA 0.138 4.460 4.340 -0.030 0.000 0.248 72 Q C -0.386 175.605 176.000 -0.014 0.000 0.828 72 Q CA -0.134 55.664 55.803 -0.009 0.000 1.102 72 Q CB -0.497 28.237 28.738 -0.006 0.000 1.221 72 Q HN 0.294 nan 8.270 nan 0.000 0.455 73 T N -2.211 112.332 114.554 -0.019 0.000 2.916 73 T HA 0.631 4.963 4.350 -0.030 0.000 0.305 73 T C -0.223 174.459 174.700 -0.030 0.000 1.119 73 T CA -0.506 61.579 62.100 -0.025 0.000 1.008 73 T CB 1.688 70.538 68.868 -0.030 0.000 1.129 73 T HN 0.040 nan 8.240 nan 0.000 0.480 74 S N 1.350 117.030 115.700 -0.033 0.000 2.600 74 S HA 0.415 4.867 4.470 -0.030 0.000 0.265 74 S C 0.283 174.852 174.600 -0.052 0.000 1.325 74 S CA -0.860 57.316 58.200 -0.040 0.000 1.002 74 S CB 0.222 63.399 63.200 -0.037 0.000 0.921 74 S HN 0.796 nan 8.310 nan 0.000 0.554 75 L N 3.064 124.247 121.223 -0.067 0.000 2.559 75 L HA 0.105 4.427 4.340 -0.030 0.000 0.274 75 L C 0.740 177.564 176.870 -0.076 0.000 1.205 75 L CA 0.440 55.227 54.840 -0.088 0.000 0.907 75 L CB -0.207 41.771 42.059 -0.135 0.000 1.153 75 L HN 0.811 nan 8.230 nan 0.000 0.490 76 S N 3.453 119.107 115.700 -0.077 0.000 2.608 76 S HA 0.254 4.706 4.470 -0.030 0.000 0.261 76 S C -0.045 174.525 174.600 -0.050 0.000 1.314 76 S CA -0.813 57.350 58.200 -0.061 0.000 0.992 76 S CB 0.514 63.672 63.200 -0.070 0.000 0.935 76 S HN 0.670 nan 8.310 nan 0.000 0.564 77 D N 2.798 123.178 120.400 -0.032 0.000 2.372 77 D HA 0.325 4.947 4.640 -0.030 0.000 0.243 77 D C -1.844 174.448 176.300 -0.013 0.000 1.121 77 D CA -0.900 53.089 54.000 -0.018 0.000 0.898 77 D CB 0.534 41.332 40.800 -0.004 0.000 1.202 77 D HN 0.478 nan 8.370 nan 0.000 0.428 78 P HA 0.052 nan 4.420 nan 0.000 0.272 78 P C -0.561 176.718 177.300 -0.036 0.000 1.240 78 P CA -0.365 62.709 63.100 -0.044 0.000 0.791 78 P CB 0.792 32.431 31.700 -0.101 0.000 0.978 79 V N -1.385 118.485 119.914 -0.073 0.000 2.638 79 V HA 0.512 4.614 4.120 -0.030 0.000 0.306 79 V C -0.728 175.269 176.094 -0.163 0.000 1.052 79 V CA -0.870 61.406 62.300 -0.041 0.000 0.885 79 V CB 1.097 32.916 31.823 -0.007 0.000 0.999 79 V HN 0.461 nan 8.190 nan 0.000 0.424 80 H N 3.884 122.954 119.070 0.000 0.000 2.481 80 H HA 0.841 5.379 4.556 -0.030 0.000 0.339 80 H C -0.563 174.731 175.328 -0.057 0.000 1.131 80 H CA -0.324 55.722 56.048 -0.004 0.000 1.301 80 H CB 1.782 31.557 29.762 0.021 0.000 1.476 80 H HN 0.806 nan 8.280 nan 0.000 0.529 81 L N 1.913 123.150 121.223 0.024 0.000 2.476 81 L HA 0.407 4.729 4.340 -0.030 0.000 0.269 81 L C -0.986 175.917 176.870 0.055 0.000 0.965 81 L CA -0.084 54.736 54.840 -0.033 0.000 0.845 81 L CB 1.979 43.902 42.059 -0.227 0.000 1.259 81 L HN 0.628 nan 8.230 nan 0.000 0.403 82 T N 4.161 118.754 114.554 0.065 0.000 2.792 82 T HA 0.685 5.018 4.350 -0.030 0.000 0.280 82 T C -0.934 173.808 174.700 0.070 0.000 0.990 82 T CA -0.375 61.774 62.100 0.082 0.000 0.960 82 T CB 1.520 70.436 68.868 0.079 0.000 0.939 82 T HN 0.298 nan 8.240 nan 0.000 0.439 83 V N 5.286 125.249 119.914 0.081 0.000 2.448 83 V HA 0.632 4.735 4.120 -0.030 0.000 0.295 83 V C -0.768 175.357 176.094 0.051 0.000 1.025 83 V CA -0.902 61.441 62.300 0.072 0.000 0.859 83 V CB 1.161 33.044 31.823 0.099 0.000 0.988 83 V HN 0.647 nan 8.190 nan 0.000 0.431 84 L N 2.991 124.231 121.223 0.030 0.000 2.354 84 L HA 0.625 4.947 4.340 -0.030 0.000 0.264 84 L C 0.735 177.564 176.870 -0.067 0.000 1.008 84 L CA -0.403 54.433 54.840 -0.007 0.000 0.819 84 L CB 2.045 44.102 42.059 -0.003 0.000 1.339 84 L HN 0.624 nan 8.230 nan 0.000 0.420 85 S N -1.612 114.016 115.700 -0.120 0.000 2.677 85 S HA 0.299 4.751 4.470 -0.030 0.000 0.246 85 S C 0.167 174.548 174.600 -0.364 0.000 1.005 85 S CA -0.593 57.452 58.200 -0.259 0.000 1.062 85 S CB -0.696 62.377 63.200 -0.212 0.000 0.778 85 S HN 0.553 nan 8.310 nan 0.000 0.461 86 E N 0.311 120.353 120.200 -0.263 0.000 2.312 86 E HA 0.187 4.519 4.350 -0.030 0.000 0.259 86 E C -0.279 176.114 176.600 -0.345 0.000 1.122 86 E CA -0.585 55.691 56.400 -0.208 0.000 0.922 86 E CB 0.403 30.069 29.700 -0.057 0.000 1.109 86 E HN 0.600 nan 8.360 nan 0.000 0.442 87 W N 0.376 121.485 121.300 -0.320 0.000 3.003 87 W HA 0.187 4.834 4.660 -0.022 0.000 0.257 87 W C 0.386 176.754 176.519 -0.252 0.000 1.308 87 W CA 0.290 57.379 57.345 -0.428 0.000 1.529 87 W CB 0.545 29.486 29.460 -0.866 0.000 1.115 87 W HN 0.107 nan 8.180 nan 0.000 0.659 88 L N -0.308 120.959 121.223 0.073 0.000 2.568 88 L HA 0.622 4.945 4.340 -0.030 0.000 0.257 88 L C -1.369 175.554 176.870 0.088 0.000 1.024 88 L CA -1.204 53.691 54.840 0.091 0.000 0.854 88 L CB 2.435 44.566 42.059 0.121 0.000 1.460 88 L HN -0.577 nan 8.230 nan 0.000 0.409 89 V N 2.285 122.261 119.914 0.103 0.000 2.852 89 V HA 0.383 4.485 4.120 -0.030 0.000 0.300 89 V C -1.656 174.488 176.094 0.083 0.000 1.205 89 V CA -0.511 61.846 62.300 0.094 0.000 0.940 89 V CB 2.337 34.217 31.823 0.095 0.000 1.047 89 V HN 0.537 nan 8.190 nan 0.000 0.429 90 L N 6.583 127.861 121.223 0.093 0.000 2.268 90 L HA 0.555 4.877 4.340 -0.030 0.000 0.289 90 L C 0.149 177.043 176.870 0.039 0.000 1.064 90 L CA 0.678 55.583 54.840 0.108 0.000 0.824 90 L CB 1.001 43.179 42.059 0.199 0.000 1.202 90 L HN 0.759 nan 8.230 nan 0.000 0.433 91 Q N 2.940 122.678 119.800 -0.104 0.000 2.230 91 Q HA 0.563 4.885 4.340 -0.030 0.000 0.248 91 Q C -0.449 175.517 176.000 -0.056 0.000 0.915 91 Q CA -0.500 55.200 55.803 -0.171 0.000 0.900 91 Q CB 1.858 30.243 28.738 -0.587 0.000 1.229 91 Q HN 0.662 nan 8.270 nan 0.000 0.439 92 T N 0.440 115.111 114.554 0.194 0.000 2.916 92 T HA 0.341 4.673 4.350 -0.030 0.000 0.305 92 T C -2.337 172.567 174.700 0.340 0.000 1.119 92 T CA -2.089 60.194 62.100 0.305 0.000 1.008 92 T CB 1.333 70.326 68.868 0.209 0.000 1.129 92 T HN 0.180 nan 8.240 nan 0.000 0.480 93 P HA 0.071 nan 4.420 nan 0.000 0.217 93 P C -0.147 176.793 177.300 -0.599 0.000 1.150 93 P CA 1.146 64.095 63.100 -0.252 0.000 0.832 93 P CB 0.077 31.606 31.700 -0.285 0.000 0.787 94 H N -3.921 115.103 119.070 -0.078 0.000 3.017 94 H HA 0.238 4.776 4.556 -0.029 0.000 0.346 94 H C 0.371 175.653 175.328 -0.076 0.000 1.286 94 H CA -0.803 55.145 56.048 -0.166 0.000 1.120 94 H CB 0.846 30.380 29.762 -0.381 0.000 1.860 94 H HN -0.236 nan 8.280 nan 0.000 0.542 95 L N -0.279 121.006 121.223 0.102 0.000 2.341 95 L HA 0.078 4.400 4.340 -0.030 0.000 0.214 95 L C 0.642 177.586 176.870 0.124 0.000 1.115 95 L CA 1.137 56.045 54.840 0.115 0.000 0.820 95 L CB 0.190 42.291 42.059 0.070 0.000 0.944 95 L HN 0.530 nan 8.230 nan 0.000 0.452 96 E N -0.547 119.662 120.200 0.016 0.000 2.224 96 E HA 0.393 4.726 4.350 -0.030 0.000 0.265 96 E C -1.186 175.324 176.600 -0.150 0.000 0.878 96 E CA -0.520 55.890 56.400 0.018 0.000 0.759 96 E CB 1.332 31.028 29.700 -0.007 0.000 1.164 96 E HN -0.141 nan 8.360 nan 0.000 0.414 97 F N 1.273 121.212 119.950 -0.019 0.000 2.629 97 F HA 0.484 4.994 4.527 -0.030 0.000 0.386 97 F C 0.291 176.076 175.800 -0.025 0.000 1.135 97 F CA -0.466 57.508 58.000 -0.043 0.000 1.116 97 F CB 1.508 40.498 39.000 -0.017 0.000 1.426 97 F HN 0.367 nan 8.300 nan 0.000 0.501 98 Q N -0.220 119.720 119.800 0.234 0.000 2.421 98 Q HA 0.287 4.610 4.340 -0.030 0.000 0.280 98 Q C -1.497 174.579 176.000 0.127 0.000 1.085 98 Q CA -1.025 54.854 55.803 0.128 0.000 0.807 98 Q CB 2.734 31.507 28.738 0.059 0.000 1.405 98 Q HN 0.481 nan 8.270 nan 0.000 0.419 99 E N 0.020 120.278 120.200 0.098 0.000 2.414 99 E HA 0.194 4.526 4.350 -0.030 0.000 0.263 99 E C 0.576 177.213 176.600 0.060 0.000 1.000 99 E CA 0.972 57.422 56.400 0.083 0.000 0.914 99 E CB 0.504 30.252 29.700 0.080 0.000 0.948 99 E HN 0.912 nan 8.360 nan 0.000 0.444 100 G N 3.099 111.928 108.800 0.048 0.000 2.308 100 G HA2 -0.267 3.675 3.960 -0.030 0.000 0.221 100 G HA3 -0.267 3.675 3.960 -0.030 0.000 0.221 100 G C 0.129 175.042 174.900 0.023 0.000 1.032 100 G CA -0.177 44.941 45.100 0.031 0.000 0.623 100 G HN 0.551 nan 8.290 nan 0.000 0.506 101 E N 1.264 121.492 120.200 0.046 0.000 2.390 101 E HA 0.458 4.790 4.350 -0.030 0.000 0.261 101 E C -0.096 176.510 176.600 0.010 0.000 1.076 101 E CA 0.365 56.803 56.400 0.064 0.000 0.905 101 E CB 0.566 30.360 29.700 0.157 0.000 0.984 101 E HN 0.152 nan 8.360 nan 0.000 0.427 102 T N 2.402 116.963 114.554 0.012 0.000 2.817 102 T HA 0.329 4.661 4.350 -0.030 0.000 0.293 102 T C 0.202 174.851 174.700 -0.085 0.000 0.964 102 T CA -0.361 61.697 62.100 -0.070 0.000 1.085 102 T CB 0.255 69.095 68.868 -0.047 0.000 0.921 102 T HN 0.237 nan 8.240 nan 0.000 0.502 103 I N 4.100 124.475 120.570 -0.325 0.000 2.359 103 I HA 0.405 4.558 4.170 -0.030 0.000 0.294 103 I C 0.070 176.009 176.117 -0.296 0.000 0.987 103 I CA -0.538 60.459 61.300 -0.505 0.000 1.225 103 I CB 1.214 38.632 38.000 -0.970 0.000 1.366 103 I HN 0.394 nan 8.210 nan 0.000 0.466 104 M N 7.421 126.984 119.600 -0.061 0.000 2.321 104 M HA 0.596 5.058 4.480 -0.030 0.000 0.315 104 M C -0.952 175.377 176.300 0.048 0.000 1.052 104 M CA -0.436 54.859 55.300 -0.009 0.000 0.936 104 M CB 2.279 34.966 32.600 0.145 0.000 1.639 104 M HN 0.405 nan 8.290 nan 0.000 0.433 105 L N 1.622 122.788 121.223 -0.095 0.000 2.257 105 L HA 0.827 5.150 4.340 -0.030 0.000 0.257 105 L C -0.512 176.270 176.870 -0.147 0.000 1.033 105 L CA -1.077 53.701 54.840 -0.104 0.000 0.835 105 L CB 2.459 44.468 42.059 -0.082 0.000 1.398 105 L HN 0.718 nan 8.230 nan 0.000 0.429 106 R N -0.093 120.327 120.500 -0.133 0.000 2.579 106 R HA 0.330 4.653 4.340 -0.030 0.000 0.260 106 R C -2.066 174.273 176.300 0.066 0.000 1.103 106 R CA -0.522 55.542 56.100 -0.060 0.000 0.942 106 R CB 1.715 31.756 30.300 -0.432 0.000 1.251 106 R HN 0.727 nan 8.270 nan 0.000 0.450 107 c N 4.116 122.840 118.600 0.208 0.000 2.256 107 c HA 0.419 4.971 4.570 -0.030 0.000 0.333 107 c C -0.354 173.774 174.090 0.063 0.000 1.183 107 c CA -0.140 56.232 56.329 0.072 0.000 1.692 107 c CB -0.892 41.545 42.510 -0.122 0.000 2.274 107 c HN 0.786 nan 8.230 nan 0.000 0.509 108 H N 3.418 122.460 119.070 -0.047 0.000 2.476 108 H HA 0.533 5.071 4.556 -0.031 0.000 0.328 108 H C 0.257 175.600 175.328 0.024 0.000 1.073 108 H CA 0.056 56.081 56.048 -0.038 0.000 1.229 108 H CB 1.248 30.952 29.762 -0.097 0.000 1.432 108 H HN 0.712 nan 8.280 nan 0.000 0.477 109 S N 3.337 118.765 115.700 -0.452 0.000 2.616 109 S HA 0.130 4.582 4.470 -0.030 0.000 0.277 109 S C -0.428 173.979 174.600 -0.322 0.000 1.234 109 S CA -1.028 57.032 58.200 -0.233 0.000 1.028 109 S CB 0.718 63.863 63.200 -0.092 0.000 0.988 109 S HN 0.705 nan 8.310 nan 0.000 0.522 110 W N 2.780 123.925 121.300 -0.257 0.000 2.264 110 W HA 0.246 4.883 4.660 -0.038 0.000 0.331 110 W C 0.723 177.109 176.519 -0.221 0.000 1.364 110 W CA -0.242 56.938 57.345 -0.275 0.000 1.253 110 W CB -0.374 28.795 29.460 -0.486 0.000 1.215 110 W HN 0.981 nan 8.180 nan 0.000 0.561 111 K N 3.919 123.990 120.400 -0.548 0.000 3.130 111 K HA -0.331 3.971 4.320 -0.030 0.000 0.282 111 K C -0.084 176.356 176.600 -0.266 0.000 1.145 111 K CA 1.320 57.297 56.287 -0.517 0.000 0.831 111 K CB -1.422 30.622 32.500 -0.760 0.000 1.226 111 K HN 0.757 nan 8.250 nan 0.000 0.478 112 D N -0.296 119.962 120.400 -0.236 0.000 2.800 112 D HA -0.147 4.475 4.640 -0.030 0.000 0.232 112 D C -0.245 175.989 176.300 -0.110 0.000 1.137 112 D CA 1.256 55.154 54.000 -0.169 0.000 0.718 112 D CB -0.096 40.662 40.800 -0.070 0.000 1.084 112 D HN 0.228 nan 8.370 nan 0.000 0.432 113 K N -0.001 120.346 120.400 -0.087 0.000 2.440 113 K HA 0.117 4.419 4.320 -0.030 0.000 0.270 113 K C -2.247 174.347 176.600 -0.009 0.000 0.980 113 K CA -0.894 55.387 56.287 -0.009 0.000 0.953 113 K CB -0.223 32.334 32.500 0.096 0.000 0.925 113 K HN 0.061 nan 8.250 nan 0.000 0.497 114 P HA 0.038 nan 4.420 nan 0.000 0.264 114 P C -0.679 176.621 177.300 0.000 0.000 1.236 114 P CA -0.222 62.872 63.100 -0.011 0.000 0.811 114 P CB 0.245 31.932 31.700 -0.021 0.000 0.840 115 L N 6.777 127.999 121.223 -0.002 0.000 2.265 115 L HA 0.426 4.748 4.340 -0.030 0.000 0.289 115 L C -0.258 176.607 176.870 -0.010 0.000 1.033 115 L CA -0.491 54.353 54.840 0.007 0.000 0.814 115 L CB 1.032 43.093 42.059 0.003 0.000 1.203 115 L HN 0.160 nan 8.230 nan 0.000 0.423 116 V N 1.853 121.764 119.914 -0.005 0.000 3.046 116 V HA 0.647 4.749 4.120 -0.030 0.000 0.316 116 V C -0.137 175.951 176.094 -0.011 0.000 1.104 116 V CA -1.304 60.985 62.300 -0.019 0.000 1.006 116 V CB 1.591 33.411 31.823 -0.005 0.000 1.058 116 V HN 0.686 nan 8.190 nan 0.000 0.440 117 K N 0.265 120.637 120.400 -0.047 0.000 3.974 117 K HA -0.095 4.207 4.320 -0.030 0.000 0.280 117 K C -0.493 176.113 176.600 0.008 0.000 0.949 117 K CA 0.498 56.794 56.287 0.015 0.000 0.817 117 K CB -1.317 31.312 32.500 0.215 0.000 1.535 117 K HN 0.649 nan 8.250 nan 0.000 0.444 118 V N 1.313 121.105 119.914 -0.202 0.000 2.509 118 V HA 0.291 4.394 4.120 -0.030 0.000 0.284 118 V C 0.673 176.665 176.094 -0.170 0.000 1.047 118 V CA -0.151 62.031 62.300 -0.197 0.000 0.952 118 V CB 1.900 33.568 31.823 -0.257 0.000 0.988 118 V HN 0.401 nan 8.190 nan 0.000 0.469 119 T N 5.044 119.507 114.554 -0.151 0.000 2.881 119 T HA 0.555 4.887 4.350 -0.030 0.000 0.291 119 T C -0.799 173.733 174.700 -0.279 0.000 0.990 119 T CA -0.150 61.896 62.100 -0.091 0.000 0.976 119 T CB 0.741 69.644 68.868 0.057 0.000 0.970 119 T HN 0.284 nan 8.240 nan 0.000 0.438 120 F N 3.332 123.137 119.950 -0.242 0.000 2.361 120 F HA 0.562 5.071 4.527 -0.031 0.000 0.364 120 F C -0.000 175.601 175.800 -0.332 0.000 1.120 120 F CA -0.941 56.908 58.000 -0.253 0.000 1.102 120 F CB 0.430 39.045 39.000 -0.642 0.000 1.183 120 F HN 0.459 nan 8.300 nan 0.000 0.476 121 F N 1.286 121.134 119.950 -0.171 0.000 2.375 121 F HA 0.502 5.011 4.527 -0.029 0.000 0.317 121 F C 0.113 175.783 175.800 -0.217 0.000 1.124 121 F CA -0.926 56.918 58.000 -0.260 0.000 1.050 121 F CB 0.749 39.407 39.000 -0.570 0.000 1.314 121 F HN 0.257 nan 8.300 nan 0.000 0.511 122 Q N 1.230 120.987 119.800 -0.071 0.000 2.759 122 Q HA 0.182 4.504 4.340 -0.030 0.000 0.225 122 Q C -0.798 175.111 176.000 -0.152 0.000 0.823 122 Q CA -0.213 55.362 55.803 -0.380 0.000 0.828 122 Q CB 0.564 29.019 28.738 -0.471 0.000 1.425 122 Q HN 0.873 nan 8.270 nan 0.000 0.449 123 N N 1.985 120.642 118.700 -0.071 0.000 2.909 123 N HA -0.247 4.475 4.740 -0.030 0.000 0.242 123 N C 0.590 176.146 175.510 0.076 0.000 0.975 123 N CA 1.721 54.779 53.050 0.014 0.000 0.921 123 N CB -0.929 37.547 38.487 -0.018 0.000 1.112 123 N HN 0.977 nan 8.380 nan 0.000 0.581 124 G N -0.435 108.452 108.800 0.145 0.000 2.380 124 G HA2 -0.229 3.713 3.960 -0.030 0.000 0.197 124 G HA3 -0.229 3.713 3.960 -0.030 0.000 0.197 124 G C -0.137 174.940 174.900 0.294 0.000 1.001 124 G CA 0.156 45.393 45.100 0.230 0.000 0.668 124 G HN 0.314 nan 8.290 nan 0.000 0.483 125 K N 1.934 122.415 120.400 0.135 0.000 2.262 125 K HA 0.528 4.830 4.320 -0.030 0.000 0.282 125 K C 0.508 177.043 176.600 -0.109 0.000 1.066 125 K CA 0.151 56.454 56.287 0.027 0.000 0.901 125 K CB 1.449 33.944 32.500 -0.007 0.000 1.089 125 K HN 0.204 nan 8.250 nan 0.000 0.476 126 S N 2.728 118.241 115.700 -0.311 0.000 2.563 126 S HA -0.060 4.393 4.470 -0.030 0.000 0.294 126 S C 0.778 175.201 174.600 -0.294 0.000 1.279 126 S CA 0.113 57.960 58.200 -0.589 0.000 1.069 126 S CB 0.492 63.327 63.200 -0.608 0.000 0.828 126 S HN 0.510 nan 8.310 nan 0.000 0.497 127 Q N 2.861 122.491 119.800 -0.283 0.000 2.402 127 Q HA 0.338 4.660 4.340 -0.030 0.000 0.231 127 Q C 0.269 176.156 176.000 -0.189 0.000 0.888 127 Q CA 0.608 56.318 55.803 -0.155 0.000 0.938 127 Q CB 0.404 29.107 28.738 -0.058 0.000 1.086 127 Q HN 0.800 nan 8.270 nan 0.000 0.543 128 K N -0.763 119.472 120.400 -0.275 0.000 2.597 128 K HA 0.383 4.685 4.320 -0.030 0.000 0.282 128 K C -1.992 174.610 176.600 0.003 0.000 0.975 128 K CA -0.521 55.673 56.287 -0.154 0.000 0.867 128 K CB 1.671 33.977 32.500 -0.323 0.000 1.465 128 K HN -0.095 nan 8.250 nan 0.000 0.417 129 F N 0.806 120.705 119.950 -0.085 0.000 2.613 129 F HA 0.722 5.231 4.527 -0.030 0.000 0.314 129 F C -1.432 174.368 175.800 0.000 0.000 1.075 129 F CA -0.249 57.717 58.000 -0.056 0.000 0.945 129 F CB 2.394 41.347 39.000 -0.078 0.000 1.310 129 F HN 0.434 nan 8.300 nan 0.000 0.467 130 S N 3.706 118.639 115.700 -1.279 0.000 2.560 130 S HA 0.272 4.724 4.470 -0.030 0.000 0.283 130 S C -0.014 173.984 174.600 -1.004 0.000 1.141 130 S CA -0.675 57.024 58.200 -0.835 0.000 0.902 130 S CB 1.463 64.483 63.200 -0.301 0.000 1.104 130 S HN 1.011 nan 8.310 nan 0.000 0.454 131 R N 3.099 123.254 120.500 -0.575 0.000 2.119 131 R HA 0.191 4.513 4.340 -0.030 0.000 0.222 131 R C 0.809 177.010 176.300 -0.164 0.000 1.088 131 R CA 1.366 57.298 56.100 -0.281 0.000 0.984 131 R CB -0.158 30.105 30.300 -0.063 0.000 0.884 131 R HN 0.763 nan 8.270 nan 0.000 0.447 132 L N -0.879 120.263 121.223 -0.136 0.000 2.519 132 L HA 0.198 4.520 4.340 -0.030 0.000 0.194 132 L C 0.634 177.473 176.870 -0.053 0.000 1.072 132 L CA -0.440 54.358 54.840 -0.071 0.000 0.845 132 L CB -0.415 41.621 42.059 -0.039 0.000 1.138 132 L HN 0.061 nan 8.230 nan 0.000 0.487 133 D N 3.078 123.451 120.400 -0.045 0.000 2.487 133 D HA 0.004 4.627 4.640 -0.030 0.000 0.243 133 D C -1.804 174.526 176.300 0.051 0.000 1.154 133 D CA -0.797 53.207 54.000 0.005 0.000 0.876 133 D CB 1.523 42.328 40.800 0.009 0.000 1.161 133 D HN 0.084 nan 8.370 nan 0.000 0.478 134 P HA 0.087 nan 4.420 nan 0.000 0.280 134 P C 0.048 177.555 177.300 0.345 0.000 1.431 134 P CA -0.123 63.087 63.100 0.183 0.000 1.058 134 P CB 0.378 32.133 31.700 0.092 0.000 1.521 135 T N -2.438 112.250 114.554 0.224 0.000 2.897 135 T HA 0.626 4.958 4.350 -0.030 0.000 0.278 135 T C -0.949 173.706 174.700 -0.074 0.000 0.981 135 T CA -0.666 61.498 62.100 0.107 0.000 0.973 135 T CB 1.271 70.172 68.868 0.056 0.000 1.092 135 T HN -0.092 nan 8.240 nan 0.000 0.543 136 F N 1.873 121.533 119.950 -0.484 0.000 3.240 136 F HA 0.461 4.969 4.527 -0.031 0.000 0.370 136 F C -0.814 174.747 175.800 -0.398 0.000 1.271 136 F CA -1.156 56.432 58.000 -0.687 0.000 1.224 136 F CB 0.928 38.969 39.000 -1.599 0.000 1.624 136 F HN 0.935 nan 8.300 nan 0.000 0.658 137 S N 6.081 121.530 115.700 -0.419 0.000 2.472 137 S HA 0.795 5.247 4.470 -0.030 0.000 0.303 137 S C -0.573 173.682 174.600 -0.575 0.000 1.099 137 S CA -0.696 57.224 58.200 -0.467 0.000 1.077 137 S CB 1.751 64.820 63.200 -0.218 0.000 1.031 137 S HN 0.481 nan 8.310 nan 0.000 0.487 138 I N 3.922 124.122 120.570 -0.617 0.000 2.347 138 I HA 0.268 4.420 4.170 -0.030 0.000 0.283 138 I C -1.792 174.106 176.117 -0.365 0.000 1.058 138 I CA -2.421 58.541 61.300 -0.563 0.000 1.202 138 I CB 1.292 38.834 38.000 -0.763 0.000 1.386 138 I HN 0.463 nan 8.210 nan 0.000 0.475 139 P HA -0.199 nan 4.420 nan 0.000 0.219 139 P C -0.164 177.064 177.300 -0.120 0.000 1.161 139 P CA 1.691 64.707 63.100 -0.140 0.000 0.909 139 P CB 0.175 31.821 31.700 -0.090 0.000 0.793 140 Q N -1.654 118.076 119.800 -0.118 0.000 2.444 140 Q HA 0.560 4.882 4.340 -0.030 0.000 0.251 140 Q C -1.064 174.907 176.000 -0.047 0.000 0.939 140 Q CA -0.656 55.108 55.803 -0.063 0.000 0.740 140 Q CB 2.061 30.791 28.738 -0.013 0.000 1.308 140 Q HN 0.028 nan 8.270 nan 0.000 0.461 141 A N 2.931 125.706 122.820 -0.075 0.000 2.332 141 A HA 0.636 4.939 4.320 -0.030 0.000 0.258 141 A C -0.074 177.619 177.584 0.182 0.000 1.087 141 A CA -0.030 52.028 52.037 0.035 0.000 0.802 141 A CB 0.274 19.206 19.000 -0.112 0.000 1.042 141 A HN 0.883 nan 8.150 nan 0.000 0.489 142 N N -1.961 116.935 118.700 0.326 0.000 2.934 142 N HA 0.251 4.973 4.740 -0.030 0.000 0.253 142 N C 0.044 175.628 175.510 0.124 0.000 1.466 142 N CA -0.482 52.666 53.050 0.162 0.000 0.858 142 N CB 0.313 38.856 38.487 0.095 0.000 1.459 142 N HN 0.508 nan 8.380 nan 0.000 0.532 143 H N -0.230 118.850 119.070 0.017 0.000 2.431 143 H HA -0.172 4.366 4.556 -0.030 0.000 0.297 143 H C 1.604 176.914 175.328 -0.030 0.000 1.115 143 H CA 2.925 58.979 56.048 0.010 0.000 1.277 143 H CB -0.060 29.706 29.762 0.005 0.000 1.372 143 H HN 0.641 nan 8.280 nan 0.000 0.516 144 S N -1.126 114.505 115.700 -0.116 0.000 2.442 144 S HA -0.190 4.263 4.470 -0.030 0.000 0.236 144 S C 1.530 175.968 174.600 -0.270 0.000 1.007 144 S CA 1.400 59.461 58.200 -0.231 0.000 0.965 144 S CB -0.505 62.515 63.200 -0.300 0.000 0.773 144 S HN 0.699 nan 8.310 nan 0.000 0.504 145 H N 1.126 120.198 119.070 0.004 0.000 2.547 145 H HA 0.360 4.899 4.556 -0.030 0.000 0.266 145 H C 1.147 176.549 175.328 0.123 0.000 0.988 145 H CA 0.231 56.317 56.048 0.064 0.000 1.147 145 H CB 0.088 29.867 29.762 0.029 0.000 1.365 145 H HN 0.311 nan 8.280 nan 0.000 0.589 146 S N -0.283 115.459 115.700 0.070 0.000 2.650 146 S HA 0.371 4.824 4.470 -0.030 0.000 0.251 146 S C 1.014 175.699 174.600 0.141 0.000 1.325 146 S CA 0.142 58.387 58.200 0.076 0.000 0.967 146 S CB 0.330 63.456 63.200 -0.122 0.000 1.000 146 S HN 0.775 nan 8.310 nan 0.000 0.584 147 G N 0.447 109.328 108.800 0.135 0.000 2.757 147 G HA2 -0.110 3.832 3.960 -0.030 0.000 0.638 147 G HA3 -0.110 3.832 3.960 -0.030 0.000 0.638 147 G C -1.487 173.551 174.900 0.231 0.000 1.344 147 G CA -0.663 44.509 45.100 0.119 0.000 0.855 147 G HN 0.629 nan 8.290 nan 0.000 0.537 148 D N -0.049 120.442 120.400 0.152 0.000 2.382 148 D HA 0.534 5.156 4.640 -0.030 0.000 0.245 148 D C -0.082 176.337 176.300 0.199 0.000 1.120 148 D CA 0.913 55.046 54.000 0.222 0.000 0.890 148 D CB 0.604 41.497 40.800 0.154 0.000 1.201 148 D HN 0.341 nan 8.370 nan 0.000 0.433 149 Y N 0.523 120.940 120.300 0.196 0.000 2.570 149 Y HA 0.382 4.914 4.550 -0.030 0.000 0.345 149 Y C 0.709 176.780 175.900 0.284 0.000 1.014 149 Y CA -0.709 57.530 58.100 0.231 0.000 1.063 149 Y CB 1.947 40.552 38.460 0.241 0.000 1.272 149 Y HN 0.450 nan 8.280 nan 0.000 0.477 150 H N -0.916 118.369 119.070 0.358 0.000 2.887 150 H HA 0.714 5.252 4.556 -0.030 0.000 0.290 150 H C -1.617 173.837 175.328 0.210 0.000 1.429 150 H CA -1.214 54.955 56.048 0.201 0.000 1.137 150 H CB 1.107 30.897 29.762 0.047 0.000 1.824 150 H HN 0.909 nan 8.280 nan 0.000 0.520 151 c N 0.100 118.863 118.600 0.271 0.000 3.288 151 c HA 0.866 5.418 4.570 -0.030 0.000 0.318 151 c C -0.263 173.911 174.090 0.141 0.000 1.356 151 c CA -0.087 56.299 56.329 0.094 0.000 1.359 151 c CB 1.197 43.567 42.510 -0.233 0.000 1.688 151 c HN 1.151 nan 8.230 nan 0.000 0.467 152 T N -0.966 113.653 114.554 0.109 0.000 2.906 152 T HA 0.949 5.281 4.350 -0.030 0.000 0.295 152 T C -0.251 174.486 174.700 0.062 0.000 1.061 152 T CA 0.255 62.425 62.100 0.116 0.000 1.000 152 T CB 1.592 70.567 68.868 0.179 0.000 1.103 152 T HN 2.517 nan 8.240 nan 0.000 0.486 153 G N 0.821 109.667 108.800 0.077 0.000 2.523 153 G HA2 0.464 4.406 3.960 -0.030 0.000 0.291 153 G HA3 0.464 4.406 3.960 -0.030 0.000 0.291 153 G C -1.958 172.992 174.900 0.083 0.000 1.450 153 G CA -1.028 44.108 45.100 0.061 0.000 0.790 153 G HN 0.779 nan 8.290 nan 0.000 0.496 154 N N 0.655 119.395 118.700 0.066 0.000 2.457 154 N HA 0.305 5.027 4.740 -0.030 0.000 0.250 154 N C -0.585 174.974 175.510 0.083 0.000 0.982 154 N CA -0.262 52.820 53.050 0.054 0.000 0.941 154 N CB 2.124 40.632 38.487 0.035 0.000 1.120 154 N HN 0.286 nan 8.380 nan 0.000 0.505 155 I N 2.576 123.254 120.570 0.180 0.000 2.268 155 I HA 0.187 4.340 4.170 -0.030 0.000 0.290 155 I C 1.256 177.423 176.117 0.084 0.000 1.125 155 I CA 0.025 61.440 61.300 0.192 0.000 1.236 155 I CB -0.032 38.179 38.000 0.351 0.000 1.469 155 I HN 0.750 nan 8.210 nan 0.000 0.512 156 G N 4.922 113.694 108.800 -0.045 0.000 2.848 156 G HA2 -0.314 3.628 3.960 -0.030 0.000 0.246 156 G HA3 -0.314 3.628 3.960 -0.030 0.000 0.246 156 G C 0.024 174.758 174.900 -0.278 0.000 1.374 156 G CA -0.159 44.813 45.100 -0.213 0.000 0.982 156 G HN 0.462 nan 8.290 nan 0.000 0.563 157 Y N 2.105 122.377 120.300 -0.047 0.000 2.716 157 Y HA 0.536 5.068 4.550 -0.029 0.000 0.260 157 Y C 0.575 176.386 175.900 -0.149 0.000 1.141 157 Y CA 0.152 58.207 58.100 -0.075 0.000 1.168 157 Y CB 1.333 39.757 38.460 -0.060 0.000 1.189 157 Y HN 0.358 nan 8.280 nan 0.000 0.549 158 T N 1.593 116.083 114.554 -0.107 0.000 2.848 158 T HA 0.268 4.600 4.350 -0.030 0.000 0.285 158 T C -1.037 173.373 174.700 -0.484 0.000 0.995 158 T CA -0.530 61.333 62.100 -0.395 0.000 0.970 158 T CB 1.627 70.065 68.868 -0.716 0.000 0.976 158 T HN 0.009 nan 8.240 nan 0.000 0.441 159 L N 4.838 125.815 121.223 -0.409 0.000 2.363 159 L HA 0.512 4.834 4.340 -0.030 0.000 0.286 159 L C -1.201 175.442 176.870 -0.378 0.000 1.106 159 L CA 0.012 54.695 54.840 -0.262 0.000 0.859 159 L CB -0.775 41.203 42.059 -0.136 0.000 1.223 159 L HN 0.525 nan 8.230 nan 0.000 0.446 160 F N 2.863 122.786 119.950 -0.045 0.000 2.397 160 F HA 0.543 5.054 4.527 -0.026 0.000 0.331 160 F C 0.727 176.522 175.800 -0.009 0.000 1.090 160 F CA -0.165 57.809 58.000 -0.043 0.000 1.065 160 F CB 1.881 40.867 39.000 -0.024 0.000 1.184 160 F HN 0.424 nan 8.300 nan 0.000 0.499 161 S N 1.473 117.292 115.700 0.198 0.000 2.557 161 S HA 0.483 4.935 4.470 -0.030 0.000 0.291 161 S C -0.492 174.155 174.600 0.078 0.000 1.116 161 S CA -0.760 57.496 58.200 0.094 0.000 0.992 161 S CB 1.078 64.272 63.200 -0.009 0.000 1.028 161 S HN 0.739 nan 8.310 nan 0.000 0.484 162 S N 4.360 120.106 115.700 0.076 0.000 2.655 162 S HA 0.558 5.010 4.470 -0.030 0.000 0.265 162 S C -0.046 174.543 174.600 -0.018 0.000 1.240 162 S CA -0.605 57.632 58.200 0.061 0.000 0.986 162 S CB 0.402 63.665 63.200 0.105 0.000 0.985 162 S HN 0.715 nan 8.310 nan 0.000 0.562 163 K N 0.854 121.257 120.400 0.004 0.000 2.209 163 K HA 0.521 4.823 4.320 -0.030 0.000 0.238 163 K C -2.382 174.234 176.600 0.026 0.000 1.028 163 K CA -1.979 54.290 56.287 -0.030 0.000 0.935 163 K CB 0.376 32.876 32.500 0.000 0.000 1.162 163 K HN 0.573 nan 8.250 nan 0.000 0.485 164 P HA 0.269 nan 4.420 nan 0.000 0.287 164 P C -1.231 176.150 177.300 0.135 0.000 1.279 164 P CA -0.595 62.581 63.100 0.126 0.000 0.867 164 P CB 1.612 33.374 31.700 0.104 0.000 1.127 165 V N 0.989 121.017 119.914 0.189 0.000 2.638 165 V HA 0.369 4.471 4.120 -0.030 0.000 0.306 165 V C -0.628 175.587 176.094 0.203 0.000 1.052 165 V CA -0.346 62.054 62.300 0.167 0.000 0.885 165 V CB 1.896 33.813 31.823 0.157 0.000 0.999 165 V HN 0.532 nan 8.190 nan 0.000 0.424 166 T N 8.626 123.276 114.554 0.160 0.000 2.723 166 T HA 0.521 4.853 4.350 -0.030 0.000 0.297 166 T C -0.092 174.711 174.700 0.173 0.000 0.925 166 T CA 0.184 62.386 62.100 0.171 0.000 1.030 166 T CB 0.118 69.058 68.868 0.120 0.000 0.905 166 T HN 0.475 nan 8.240 nan 0.000 0.502 167 I N 2.783 123.485 120.570 0.220 0.000 2.797 167 I HA 0.476 4.629 4.170 -0.030 0.000 0.310 167 I C 0.731 176.960 176.117 0.186 0.000 0.990 167 I CA -0.230 61.188 61.300 0.196 0.000 1.228 167 I CB 1.447 39.509 38.000 0.102 0.000 1.406 167 I HN 0.488 nan 8.210 nan 0.000 0.534 168 T N 2.469 117.137 114.554 0.191 0.000 3.237 168 T HA 0.340 4.672 4.350 -0.030 0.000 0.319 168 T C -1.045 173.759 174.700 0.174 0.000 1.037 168 T CA -0.452 61.734 62.100 0.143 0.000 1.048 168 T CB 1.318 70.256 68.868 0.116 0.000 1.081 168 T HN 0.169 nan 8.240 nan 0.000 0.455 169 V N 4.612 124.602 119.914 0.127 0.000 2.304 169 V HA 0.260 4.362 4.120 -0.030 0.000 0.262 169 V C 0.708 176.910 176.094 0.179 0.000 1.061 169 V CA -0.670 61.725 62.300 0.158 0.000 0.872 169 V CB 0.591 32.489 31.823 0.124 0.000 1.077 169 V HN 0.779 nan 8.190 nan 0.000 0.480 170 Q N 1.757 121.655 119.800 0.162 0.000 2.492 170 Q HA 0.257 4.579 4.340 -0.030 0.000 0.238 170 Q C 0.134 176.212 176.000 0.131 0.000 1.045 170 Q CA -0.341 55.551 55.803 0.148 0.000 0.934 170 Q CB 1.390 30.185 28.738 0.094 0.000 1.276 170 Q HN 0.520 nan 8.270 nan 0.000 0.521 171 V N 4.258 124.230 119.914 0.098 0.000 2.889 171 V HA -0.153 3.949 4.120 -0.030 0.000 0.293 171 V C -1.294 174.826 176.094 0.043 0.000 1.273 171 V CA -0.126 62.202 62.300 0.046 0.000 1.365 171 V CB -0.726 31.108 31.823 0.017 0.000 0.837 171 V HN 0.768 nan 8.190 nan 0.000 0.492 172 P HA 0.000 nan 4.420 nan 0.000 0.216 172 P CA 0.000 63.119 63.100 0.032 0.000 0.800 172 P CB 0.000 31.714 31.700 0.024 0.000 0.726