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 3i17_1_A DATA FIRST_RESID 1 DATA SEQUENCE PNFSGNWKII RSENFEELLK VLGVNVMLRK IAVAAASKPA VEIKQEGDTF DATA SEQUENCE YIKTSTTVRT TEINFKVGEE FEEQTVDGRP CKSLVKWESE NKMVCEQKLL DATA SEQUENCE KGEGPKTSWT RELTNDGELI ETMTADDVVC TKVYVRE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.377 177.300 0.128 0.000 1.155 1 P CA 0.000 63.116 63.100 0.027 0.000 0.800 1 P CB 0.000 31.696 31.700 -0.006 0.000 0.726 2 N N 0.326 119.087 118.700 0.102 0.000 2.443 2 N HA 0.301 5.042 4.740 0.002 0.000 0.269 2 N C -0.562 175.103 175.510 0.258 0.000 0.985 2 N CA -0.250 52.917 53.050 0.196 0.000 0.921 2 N CB 0.420 38.974 38.487 0.112 0.000 1.195 2 N HN 0.176 nan 8.380 nan 0.000 0.492 3 F N 0.486 120.618 119.950 0.303 0.000 2.797 3 F HA 0.201 4.729 4.527 0.002 0.000 0.302 3 F C 1.235 177.342 175.800 0.512 0.000 1.130 3 F CA 0.002 58.256 58.000 0.423 0.000 1.387 3 F CB 0.098 39.383 39.000 0.475 0.000 1.107 3 F HN 0.232 nan 8.300 nan 0.000 0.577 4 S N 0.275 116.246 115.700 0.452 0.000 2.562 4 S HA 0.523 4.994 4.470 0.002 0.000 0.281 4 S C 0.587 175.318 174.600 0.218 0.000 1.333 4 S CA 0.348 58.732 58.200 0.307 0.000 1.052 4 S CB 0.598 63.880 63.200 0.136 0.000 0.884 4 S HN 0.530 nan 8.310 nan 0.000 0.506 5 G N 2.360 111.230 108.800 0.117 0.000 2.352 5 G HA2 0.114 4.076 3.960 0.002 0.000 0.302 5 G HA3 0.114 4.076 3.960 0.002 0.000 0.302 5 G C -2.015 172.724 174.900 -0.269 0.000 1.370 5 G CA -1.062 43.886 45.100 -0.253 0.000 0.918 5 G HN 0.529 nan 8.290 nan 0.000 0.610 6 N N 0.307 118.788 118.700 -0.364 0.000 2.457 6 N HA 0.403 5.145 4.740 0.002 0.000 0.250 6 N C -1.161 174.182 175.510 -0.277 0.000 0.982 6 N CA -0.019 52.917 53.050 -0.189 0.000 0.941 6 N CB 1.006 39.433 38.487 -0.100 0.000 1.120 6 N HN 0.437 nan 8.380 nan 0.000 0.505 7 W N 2.056 123.353 121.300 -0.004 0.000 2.469 7 W HA 0.383 5.045 4.660 0.003 0.000 0.320 7 W C 0.412 176.999 176.519 0.113 0.000 1.086 7 W CA -0.727 56.632 57.345 0.023 0.000 1.211 7 W CB 1.241 30.628 29.460 -0.122 0.000 1.298 7 W HN -0.056 nan 8.180 nan 0.000 0.525 8 K N 4.182 124.832 120.400 0.417 0.000 2.324 8 K HA 0.447 4.769 4.320 0.002 0.000 0.253 8 K C -0.737 176.068 176.600 0.342 0.000 0.932 8 K CA -1.132 55.348 56.287 0.322 0.000 0.799 8 K CB 2.599 35.193 32.500 0.156 0.000 1.154 8 K HN 0.600 nan 8.250 nan 0.000 0.425 9 I N 4.027 124.716 120.570 0.198 0.000 2.588 9 I HA 0.021 4.193 4.170 0.002 0.000 0.283 9 I C 1.116 177.175 176.117 -0.097 0.000 1.119 9 I CA 0.126 61.328 61.300 -0.163 0.000 1.419 9 I CB 0.450 38.269 38.000 -0.302 0.000 1.394 9 I HN 0.709 nan 8.210 nan 0.000 0.562 10 I N 4.073 124.558 120.570 -0.141 0.000 4.456 10 I HA 0.408 4.579 4.170 0.002 0.000 0.329 10 I C -0.022 176.043 176.117 -0.086 0.000 1.313 10 I CA -0.200 61.060 61.300 -0.066 0.000 1.205 10 I CB 0.221 38.216 38.000 -0.008 0.000 1.179 10 I HN 0.349 nan 8.210 nan 0.000 0.419 11 R N 1.116 121.527 120.500 -0.148 0.000 2.668 11 R HA 0.645 4.986 4.340 0.002 0.000 0.272 11 R C -1.396 174.812 176.300 -0.153 0.000 1.019 11 R CA -0.483 55.551 56.100 -0.110 0.000 0.894 11 R CB 1.988 32.242 30.300 -0.076 0.000 1.228 11 R HN 0.137 nan 8.270 nan 0.000 0.460 12 S N 0.887 116.529 115.700 -0.096 0.000 2.614 12 S HA 0.434 4.906 4.470 0.002 0.000 0.275 12 S C -1.633 172.956 174.600 -0.018 0.000 1.161 12 S CA -0.516 57.633 58.200 -0.085 0.000 0.969 12 S CB 1.426 64.576 63.200 -0.084 0.000 1.059 12 S HN 0.527 nan 8.310 nan 0.000 0.482 13 E N 2.974 123.176 120.200 0.003 0.000 2.246 13 E HA 0.567 4.919 4.350 0.002 0.000 0.266 13 E C -0.074 176.566 176.600 0.067 0.000 0.880 13 E CA -0.129 56.289 56.400 0.030 0.000 0.762 13 E CB 1.001 30.710 29.700 0.014 0.000 1.180 13 E HN 0.660 nan 8.360 nan 0.000 0.416 14 N N 2.894 121.641 118.700 0.078 0.000 2.925 14 N HA -0.240 4.501 4.740 0.002 0.000 0.244 14 N C -0.061 175.532 175.510 0.138 0.000 1.000 14 N CA 0.957 54.056 53.050 0.081 0.000 0.895 14 N CB -1.447 37.076 38.487 0.060 0.000 1.119 14 N HN 0.485 nan 8.380 nan 0.000 0.569 15 F N 1.385 121.330 119.950 -0.008 0.000 2.113 15 F HA 0.080 4.607 4.527 0.001 0.000 0.297 15 F C 2.253 178.050 175.800 -0.004 0.000 1.103 15 F CA 2.284 60.280 58.000 -0.006 0.000 1.248 15 F CB -0.449 38.544 39.000 -0.010 0.000 0.999 15 F HN 0.368 nan 8.300 nan 0.000 0.475 16 E N -0.239 119.894 120.200 -0.111 0.000 2.106 16 E HA -0.217 4.134 4.350 0.002 0.000 0.192 16 E C 1.885 178.387 176.600 -0.164 0.000 0.984 16 E CA 1.374 57.636 56.400 -0.230 0.000 0.806 16 E CB -0.025 29.620 29.700 -0.093 0.000 0.750 16 E HN 0.403 nan 8.360 nan 0.000 0.458 17 E N 0.561 120.717 120.200 -0.074 0.000 2.106 17 E HA -0.171 4.181 4.350 0.002 0.000 0.192 17 E C 1.879 178.445 176.600 -0.057 0.000 0.984 17 E CA 0.765 57.135 56.400 -0.049 0.000 0.806 17 E CB -0.232 29.459 29.700 -0.014 0.000 0.750 17 E HN 0.233 nan 8.360 nan 0.000 0.458 18 L N 0.328 121.519 121.223 -0.053 0.000 2.017 18 L HA -0.107 4.235 4.340 0.002 0.000 0.208 18 L C 1.824 178.639 176.870 -0.093 0.000 1.073 18 L CA 1.616 56.432 54.840 -0.039 0.000 0.745 18 L CB -0.445 41.631 42.059 0.028 0.000 0.894 18 L HN 0.146 nan 8.230 nan 0.000 0.432 19 L N -0.381 120.719 121.223 -0.205 0.000 2.079 19 L HA -0.243 4.099 4.340 0.002 0.000 0.210 19 L C 2.687 179.479 176.870 -0.129 0.000 1.081 19 L CA 1.705 56.417 54.840 -0.213 0.000 0.752 19 L CB -0.695 41.149 42.059 -0.360 0.000 0.896 19 L HN 0.367 nan 8.230 nan 0.000 0.433 20 K N 0.400 120.732 120.400 -0.113 0.000 2.026 20 K HA -0.170 4.152 4.320 0.002 0.000 0.208 20 K C 2.013 178.582 176.600 -0.052 0.000 1.048 20 K CA 1.872 58.114 56.287 -0.074 0.000 0.929 20 K CB -0.045 32.419 32.500 -0.061 0.000 0.713 20 K HN 0.306 nan 8.250 nan 0.000 0.439 21 V N -0.687 119.200 119.914 -0.045 0.000 2.759 21 V HA -0.095 4.026 4.120 0.002 0.000 0.256 21 V C 1.744 177.821 176.094 -0.028 0.000 1.080 21 V CA 1.250 63.532 62.300 -0.030 0.000 1.101 21 V CB -0.520 31.290 31.823 -0.021 0.000 0.698 21 V HN 0.204 nan 8.190 nan 0.000 0.477 22 L N 1.174 122.376 121.223 -0.036 0.000 2.554 22 L HA 0.415 4.757 4.340 0.002 0.000 0.226 22 L C 1.914 178.766 176.870 -0.031 0.000 1.137 22 L CA 0.821 55.643 54.840 -0.030 0.000 0.863 22 L CB -0.481 41.559 42.059 -0.031 0.000 0.985 22 L HN 0.637 nan 8.230 nan 0.000 0.451 23 G N -0.020 108.758 108.800 -0.036 0.000 2.131 23 G HA2 -0.229 3.733 3.960 0.002 0.000 0.223 23 G HA3 -0.229 3.733 3.960 0.002 0.000 0.223 23 G C 0.176 175.054 174.900 -0.037 0.000 0.990 23 G CA -0.102 44.978 45.100 -0.032 0.000 0.671 23 G HN 0.065 nan 8.290 nan 0.000 0.521 24 V N 2.960 122.844 119.914 -0.051 0.000 2.572 24 V HA 0.235 4.357 4.120 0.002 0.000 0.291 24 V C 1.291 177.354 176.094 -0.051 0.000 1.039 24 V CA -0.193 62.074 62.300 -0.055 0.000 1.055 24 V CB 0.676 32.449 31.823 -0.083 0.000 0.969 24 V HN 0.660 nan 8.190 nan 0.000 0.482 25 N N 4.102 122.778 118.700 -0.039 0.000 2.371 25 N HA 0.054 4.796 4.740 0.002 0.000 0.243 25 N C 1.000 176.488 175.510 -0.037 0.000 1.287 25 N CA -0.453 52.578 53.050 -0.033 0.000 0.911 25 N CB 1.699 40.172 38.487 -0.023 0.000 1.142 25 N HN 0.359 nan 8.380 nan 0.000 0.451 26 V N 1.171 121.066 119.914 -0.031 0.000 2.427 26 V HA -0.218 3.903 4.120 0.002 0.000 0.248 26 V C 2.343 178.420 176.094 -0.028 0.000 1.051 26 V CA 1.359 63.640 62.300 -0.032 0.000 1.048 26 V CB -0.527 31.281 31.823 -0.025 0.000 0.666 26 V HN 0.639 nan 8.190 nan 0.000 0.456 27 M N -0.535 119.053 119.600 -0.021 0.000 2.065 27 M HA -0.155 4.326 4.480 0.002 0.000 0.259 27 M C 2.213 178.503 176.300 -0.017 0.000 1.069 27 M CA 2.023 57.314 55.300 -0.015 0.000 1.110 27 M CB -1.294 31.300 32.600 -0.010 0.000 1.328 27 M HN 0.312 nan 8.290 nan 0.000 0.405 28 L N -0.745 120.464 121.223 -0.022 0.000 2.083 28 L HA -0.215 4.127 4.340 0.002 0.000 0.209 28 L C 2.730 179.575 176.870 -0.042 0.000 1.083 28 L CA 1.142 55.968 54.840 -0.024 0.000 0.752 28 L CB -0.707 41.336 42.059 -0.027 0.000 0.899 28 L HN 0.343 nan 8.230 nan 0.000 0.433 29 R N 0.041 120.502 120.500 -0.065 0.000 2.080 29 R HA -0.160 4.181 4.340 0.002 0.000 0.236 29 R C 2.353 178.617 176.300 -0.060 0.000 1.137 29 R CA 1.091 57.131 56.100 -0.101 0.000 0.943 29 R CB -0.336 29.901 30.300 -0.107 0.000 0.846 29 R HN 0.120 nan 8.270 nan 0.000 0.431 30 K N 1.165 121.545 120.400 -0.034 0.000 2.063 30 K HA -0.132 4.189 4.320 0.002 0.000 0.208 30 K C 2.069 178.672 176.600 0.006 0.000 1.048 30 K CA 1.388 57.668 56.287 -0.012 0.000 0.928 30 K CB -0.599 31.895 32.500 -0.009 0.000 0.713 30 K HN 0.399 nan 8.250 nan 0.000 0.442 31 I N -2.487 118.087 120.570 0.006 0.000 2.315 31 I HA -0.092 4.079 4.170 0.002 0.000 0.248 31 I C 2.000 178.144 176.117 0.045 0.000 1.117 31 I CA 1.539 62.853 61.300 0.022 0.000 1.404 31 I CB -0.490 37.521 38.000 0.018 0.000 1.071 31 I HN -0.065 nan 8.210 nan 0.000 0.419 32 A N 1.570 124.418 122.820 0.046 0.000 2.024 32 A HA -0.111 4.211 4.320 0.002 0.000 0.220 32 A C 2.235 179.938 177.584 0.198 0.000 1.164 32 A CA 2.270 54.379 52.037 0.120 0.000 0.643 32 A CB -1.024 18.013 19.000 0.061 0.000 0.806 32 A HN 0.636 nan 8.150 nan 0.000 0.451 33 V N -4.294 115.694 119.914 0.124 0.000 3.578 33 V HA 0.648 4.769 4.120 0.002 0.000 0.290 33 V C 0.928 177.070 176.094 0.081 0.000 1.376 33 V CA -0.200 62.184 62.300 0.141 0.000 1.083 33 V CB -1.177 30.712 31.823 0.110 0.000 0.911 33 V HN 0.550 nan 8.190 nan 0.000 0.433 34 A N 0.544 123.401 122.820 0.062 0.000 2.366 34 A HA 0.738 5.060 4.320 0.002 0.000 0.249 34 A C 1.838 179.447 177.584 0.041 0.000 1.084 34 A CA 0.443 52.506 52.037 0.042 0.000 0.794 34 A CB 0.574 19.594 19.000 0.034 0.000 1.034 34 A HN 0.992 nan 8.150 nan 0.000 0.491 35 A N 1.454 124.292 122.820 0.030 0.000 1.917 35 A HA 0.027 4.348 4.320 0.002 0.000 0.219 35 A C 2.268 179.869 177.584 0.029 0.000 1.182 35 A CA 2.566 54.619 52.037 0.026 0.000 0.633 35 A CB -1.067 17.946 19.000 0.021 0.000 0.819 35 A HN 1.818 nan 8.150 nan 0.000 0.448 36 A N -1.149 121.688 122.820 0.029 0.000 2.172 36 A HA 0.095 4.417 4.320 0.002 0.000 0.216 36 A C 1.938 179.543 177.584 0.035 0.000 1.154 36 A CA 1.587 53.642 52.037 0.029 0.000 0.701 36 A CB -0.364 18.652 19.000 0.026 0.000 0.789 36 A HN 0.413 nan 8.150 nan 0.000 0.465 37 S N -0.496 115.230 115.700 0.043 0.000 2.568 37 S HA 0.157 4.628 4.470 0.002 0.000 0.232 37 S C 0.370 174.998 174.600 0.048 0.000 0.975 37 S CA -0.379 57.853 58.200 0.053 0.000 0.949 37 S CB 0.111 63.356 63.200 0.075 0.000 0.829 37 S HN 0.481 nan 8.310 nan 0.000 0.479 38 K N 3.833 124.256 120.400 0.038 0.000 2.436 38 K HA 0.106 4.428 4.320 0.002 0.000 0.282 38 K C -2.567 174.059 176.600 0.043 0.000 1.044 38 K CA -1.114 55.190 56.287 0.028 0.000 1.028 38 K CB 0.283 32.798 32.500 0.024 0.000 0.919 38 K HN 0.141 nan 8.250 nan 0.000 0.474 39 P HA 0.128 nan 4.420 nan 0.000 0.280 39 P C -1.318 176.074 177.300 0.155 0.000 1.244 39 P CA -0.459 62.691 63.100 0.083 0.000 0.784 39 P CB 1.413 33.160 31.700 0.079 0.000 0.913 40 A N 3.301 126.185 122.820 0.107 0.000 2.312 40 A HA 0.609 4.931 4.320 0.002 0.000 0.326 40 A C -0.600 177.017 177.584 0.055 0.000 1.172 40 A CA -0.643 51.465 52.037 0.119 0.000 0.821 40 A CB 0.942 19.993 19.000 0.084 0.000 1.166 40 A HN 0.361 nan 8.150 nan 0.000 0.493 41 V N 2.281 122.216 119.914 0.036 0.000 2.531 41 V HA 0.415 4.537 4.120 0.002 0.000 0.301 41 V C -0.158 175.989 176.094 0.089 0.000 1.034 41 V CA -0.503 61.765 62.300 -0.052 0.000 0.865 41 V CB 1.556 33.183 31.823 -0.327 0.000 0.995 41 V HN 0.990 nan 8.190 nan 0.000 0.424 42 E N 5.208 125.441 120.200 0.054 0.000 2.158 42 E HA 0.646 4.997 4.350 0.002 0.000 0.271 42 E C -1.482 175.191 176.600 0.122 0.000 0.911 42 E CA -0.542 55.931 56.400 0.122 0.000 0.767 42 E CB 1.504 31.267 29.700 0.106 0.000 1.120 42 E HN 0.651 nan 8.360 nan 0.000 0.405 43 I N 3.943 124.665 120.570 0.253 0.000 2.509 43 I HA 0.365 4.536 4.170 0.002 0.000 0.293 43 I C -0.441 175.831 176.117 0.258 0.000 1.020 43 I CA -0.907 60.546 61.300 0.256 0.000 1.088 43 I CB 2.003 40.233 38.000 0.383 0.000 1.267 43 I HN 0.352 nan 8.210 nan 0.000 0.430 44 K N 5.707 126.247 120.400 0.233 0.000 2.502 44 K HA 0.361 4.682 4.320 0.002 0.000 0.254 44 K C -1.036 175.546 176.600 -0.029 0.000 0.947 44 K CA -0.611 55.749 56.287 0.121 0.000 0.834 44 K CB 2.284 34.852 32.500 0.114 0.000 1.112 44 K HN 0.507 nan 8.250 nan 0.000 0.427 45 Q N 3.055 122.780 119.800 -0.124 0.000 2.322 45 Q HA 0.203 4.545 4.340 0.002 0.000 0.265 45 Q C -1.138 174.689 176.000 -0.288 0.000 0.985 45 Q CA -0.488 55.032 55.803 -0.472 0.000 0.849 45 Q CB 1.267 29.689 28.738 -0.527 0.000 1.274 45 Q HN 0.510 nan 8.270 nan 0.000 0.449 46 E N 3.543 123.553 120.200 -0.316 0.000 2.437 46 E HA 0.342 4.693 4.350 0.002 0.000 0.238 46 E C 0.134 176.649 176.600 -0.141 0.000 0.969 46 E CA -0.106 56.194 56.400 -0.167 0.000 0.759 46 E CB 1.337 30.966 29.700 -0.118 0.000 1.283 46 E HN 1.032 nan 8.360 nan 0.000 0.416 47 G N 3.937 112.686 108.800 -0.085 0.000 2.565 47 G HA2 -0.365 3.596 3.960 0.002 0.000 0.295 47 G HA3 -0.365 3.596 3.960 0.002 0.000 0.295 47 G C 0.467 175.405 174.900 0.063 0.000 1.165 47 G CA 0.423 45.525 45.100 0.005 0.000 0.977 47 G HN 0.556 nan 8.290 nan 0.000 0.546 48 D N 1.505 121.990 120.400 0.141 0.000 2.339 48 D HA 0.267 4.908 4.640 0.002 0.000 0.217 48 D C 0.938 177.327 176.300 0.148 0.000 1.050 48 D CA 0.972 55.151 54.000 0.297 0.000 0.856 48 D CB 0.108 41.095 40.800 0.312 0.000 0.922 48 D HN 0.329 nan 8.370 nan 0.000 0.518 49 T N 0.686 115.192 114.554 -0.079 0.000 2.767 49 T HA 0.387 4.738 4.350 0.002 0.000 0.288 49 T C -0.265 174.183 174.700 -0.419 0.000 0.963 49 T CA -0.274 61.732 62.100 -0.156 0.000 1.019 49 T CB 0.650 69.448 68.868 -0.118 0.000 0.923 49 T HN -0.199 nan 8.240 nan 0.000 0.468 50 F N 2.305 121.918 119.950 -0.562 0.000 2.532 50 F HA 0.513 5.042 4.527 0.003 0.000 0.321 50 F C -0.453 175.052 175.800 -0.492 0.000 1.089 50 F CA -1.269 56.343 58.000 -0.648 0.000 0.926 50 F CB 1.599 39.858 39.000 -1.234 0.000 1.168 50 F HN 0.528 nan 8.300 nan 0.000 0.459 51 Y N 4.475 124.668 120.300 -0.177 0.000 2.331 51 Y HA 0.751 5.302 4.550 0.003 0.000 0.334 51 Y C -1.462 174.418 175.900 -0.032 0.000 0.960 51 Y CA -1.191 56.842 58.100 -0.112 0.000 1.130 51 Y CB 0.935 39.348 38.460 -0.077 0.000 1.164 51 Y HN 0.462 nan 8.280 nan 0.000 0.458 52 I N 7.190 127.468 120.570 -0.486 0.000 2.447 52 I HA 0.362 4.533 4.170 0.002 0.000 0.287 52 I C -1.045 174.710 176.117 -0.604 0.000 1.023 52 I CA -0.957 60.085 61.300 -0.431 0.000 1.083 52 I CB 1.941 39.821 38.000 -0.200 0.000 1.245 52 I HN 0.547 nan 8.210 nan 0.000 0.434 53 K N 5.020 125.075 120.400 -0.574 0.000 2.307 53 K HA 0.551 4.872 4.320 0.002 0.000 0.263 53 K C -0.985 175.509 176.600 -0.178 0.000 0.973 53 K CA -0.248 55.818 56.287 -0.368 0.000 0.846 53 K CB 1.489 33.831 32.500 -0.264 0.000 1.100 53 K HN 0.529 nan 8.250 nan 0.000 0.438 54 T N 2.315 116.788 114.554 -0.136 0.000 2.779 54 T HA 0.368 4.720 4.350 0.002 0.000 0.280 54 T C -1.014 173.661 174.700 -0.042 0.000 0.987 54 T CA -0.587 61.458 62.100 -0.092 0.000 0.966 54 T CB 1.446 70.245 68.868 -0.116 0.000 0.933 54 T HN 0.476 nan 8.240 nan 0.000 0.442 55 S N 1.912 117.605 115.700 -0.011 0.000 2.536 55 S HA 0.782 5.253 4.470 0.002 0.000 0.287 55 S C 0.278 174.892 174.600 0.023 0.000 1.101 55 S CA -0.949 57.256 58.200 0.009 0.000 0.950 55 S CB 1.950 65.161 63.200 0.019 0.000 1.056 55 S HN 0.905 nan 8.310 nan 0.000 0.481 56 T N -1.852 112.717 114.554 0.025 0.000 2.804 56 T HA 0.444 4.796 4.350 0.002 0.000 0.272 56 T C 1.525 176.243 174.700 0.029 0.000 0.986 56 T CA 0.050 62.169 62.100 0.031 0.000 0.999 56 T CB 0.289 69.178 68.868 0.034 0.000 1.307 56 T HN 0.546 nan 8.240 nan 0.000 0.586 57 T N -1.168 113.404 114.554 0.029 0.000 2.962 57 T HA -0.061 4.290 4.350 0.002 0.000 0.270 57 T C 1.727 176.441 174.700 0.024 0.000 1.088 57 T CA 1.396 63.511 62.100 0.026 0.000 1.127 57 T CB -0.762 68.120 68.868 0.024 0.000 0.883 57 T HN 0.991 nan 8.240 nan 0.000 0.493 58 V N -3.015 116.915 119.914 0.025 0.000 3.556 58 V HA 0.551 4.673 4.120 0.002 0.000 0.287 58 V C 0.546 176.654 176.094 0.024 0.000 1.422 58 V CA -0.704 61.610 62.300 0.024 0.000 1.038 58 V CB -0.480 31.357 31.823 0.024 0.000 0.850 58 V HN 0.363 nan 8.190 nan 0.000 0.437 59 R N -0.282 120.232 120.500 0.024 0.000 2.740 59 R HA 0.676 5.017 4.340 0.002 0.000 0.273 59 R C -1.438 174.873 176.300 0.019 0.000 0.998 59 R CA 0.156 56.269 56.100 0.023 0.000 0.900 59 R CB 2.353 32.668 30.300 0.025 0.000 1.223 59 R HN 0.272 nan 8.270 nan 0.000 0.466 60 T N 1.496 116.060 114.554 0.017 0.000 3.071 60 T HA 0.455 4.806 4.350 0.002 0.000 0.311 60 T C -1.556 173.149 174.700 0.009 0.000 1.042 60 T CA -0.388 61.720 62.100 0.012 0.000 1.028 60 T CB 1.215 70.096 68.868 0.021 0.000 1.068 60 T HN 0.712 nan 8.240 nan 0.000 0.451 61 T N 1.687 116.235 114.554 -0.010 0.000 2.909 61 T HA 0.798 5.150 4.350 0.002 0.000 0.299 61 T C -1.120 173.553 174.700 -0.046 0.000 1.073 61 T CA -0.995 61.098 62.100 -0.011 0.000 0.999 61 T CB 1.959 70.821 68.868 -0.010 0.000 1.098 61 T HN 0.751 nan 8.240 nan 0.000 0.477 62 E N 2.271 122.454 120.200 -0.027 0.000 2.272 62 E HA 0.690 5.042 4.350 0.002 0.000 0.269 62 E C -0.724 175.862 176.600 -0.022 0.000 0.877 62 E CA -1.262 55.084 56.400 -0.090 0.000 0.755 62 E CB 2.278 31.968 29.700 -0.016 0.000 1.192 62 E HN 0.886 nan 8.360 nan 0.000 0.422 63 I N -0.154 120.378 120.570 -0.062 0.000 2.646 63 I HA 0.587 4.759 4.170 0.002 0.000 0.299 63 I C -1.054 175.080 176.117 0.028 0.000 1.036 63 I CA -0.977 60.365 61.300 0.069 0.000 1.074 63 I CB 2.167 40.285 38.000 0.197 0.000 1.258 63 I HN 0.371 nan 8.210 nan 0.000 0.430 64 N N 5.173 123.906 118.700 0.055 0.000 2.352 64 N HA 0.616 5.357 4.740 0.002 0.000 0.291 64 N C -1.572 173.870 175.510 -0.114 0.000 1.040 64 N CA -0.232 52.807 53.050 -0.019 0.000 0.864 64 N CB 2.611 41.138 38.487 0.067 0.000 1.440 64 N HN 0.701 nan 8.380 nan 0.000 0.483 65 F N -0.504 119.267 119.950 -0.298 0.000 2.668 65 F HA 0.582 5.111 4.527 0.003 0.000 0.309 65 F C -1.026 174.677 175.800 -0.162 0.000 1.117 65 F CA -1.147 56.568 58.000 -0.475 0.000 0.951 65 F CB 1.560 39.769 39.000 -1.317 0.000 1.323 65 F HN 0.100 nan 8.300 nan 0.000 0.451 66 K N 2.031 122.511 120.400 0.134 0.000 2.270 66 K HA 0.686 5.007 4.320 0.002 0.000 0.255 66 K C -1.371 175.379 176.600 0.250 0.000 0.936 66 K CA -0.888 55.488 56.287 0.148 0.000 0.809 66 K CB 2.133 34.687 32.500 0.090 0.000 1.131 66 K HN 0.745 nan 8.250 nan 0.000 0.427 67 V N 3.506 123.556 119.914 0.226 0.000 2.617 67 V HA 0.113 4.234 4.120 0.002 0.000 0.304 67 V C 1.379 177.511 176.094 0.063 0.000 1.040 67 V CA 1.712 64.047 62.300 0.060 0.000 1.149 67 V CB 0.469 32.214 31.823 -0.130 0.000 0.914 67 V HN 1.155 nan 8.190 nan 0.000 0.487 68 G N 3.745 112.554 108.800 0.014 0.000 2.176 68 G HA2 -0.201 3.760 3.960 0.002 0.000 0.253 68 G HA3 -0.201 3.760 3.960 0.002 0.000 0.253 68 G C -0.042 174.892 174.900 0.056 0.000 0.979 68 G CA 0.198 45.317 45.100 0.031 0.000 0.641 68 G HN 0.722 nan 8.290 nan 0.000 0.530 69 E N 0.764 121.022 120.200 0.096 0.000 2.176 69 E HA 0.431 4.782 4.350 0.002 0.000 0.267 69 E C -0.301 176.409 176.600 0.183 0.000 0.893 69 E CA -0.721 55.749 56.400 0.117 0.000 0.761 69 E CB 1.542 31.314 29.700 0.119 0.000 1.133 69 E HN 0.500 nan 8.360 nan 0.000 0.409 70 E N 2.354 122.631 120.200 0.128 0.000 2.413 70 E HA 0.189 4.540 4.350 0.002 0.000 0.263 70 E C -0.553 176.196 176.600 0.248 0.000 1.015 70 E CA 0.301 56.771 56.400 0.118 0.000 0.916 70 E CB 0.381 30.089 29.700 0.014 0.000 0.947 70 E HN 0.302 nan 8.360 nan 0.000 0.440 71 F N -1.019 118.929 119.950 -0.004 0.000 2.692 71 F HA 0.535 5.063 4.527 0.002 0.000 0.320 71 F C -0.806 175.001 175.800 0.012 0.000 1.123 71 F CA -1.387 56.630 58.000 0.029 0.000 0.961 71 F CB 1.149 40.200 39.000 0.085 0.000 1.383 71 F HN 0.264 nan 8.300 nan 0.000 0.483 72 E N 0.571 120.814 120.200 0.071 0.000 2.183 72 E HA 0.493 4.844 4.350 0.002 0.000 0.271 72 E C -1.133 175.484 176.600 0.028 0.000 0.919 72 E CA -0.425 55.945 56.400 -0.050 0.000 0.781 72 E CB 1.901 31.615 29.700 0.024 0.000 1.140 72 E HN 0.838 nan 8.360 nan 0.000 0.402 73 E N 2.813 122.971 120.200 -0.069 0.000 2.350 73 E HA 0.347 4.698 4.350 0.002 0.000 0.243 73 E C -0.883 175.717 176.600 0.000 0.000 0.959 73 E CA -0.930 55.490 56.400 0.033 0.000 0.883 73 E CB 1.160 30.925 29.700 0.109 0.000 1.820 73 E HN 0.314 nan 8.360 nan 0.000 0.441 74 Q N 0.655 120.468 119.800 0.021 0.000 2.345 74 Q HA 0.361 4.702 4.340 0.002 0.000 0.268 74 Q C -0.650 175.363 176.000 0.022 0.000 1.054 74 Q CA -0.840 54.971 55.803 0.013 0.000 0.835 74 Q CB 2.307 31.057 28.738 0.019 0.000 1.339 74 Q HN 0.714 nan 8.270 nan 0.000 0.447 75 T N -2.482 112.083 114.554 0.017 0.000 2.726 75 T HA 0.045 4.396 4.350 0.002 0.000 0.294 75 T C 1.084 175.812 174.700 0.046 0.000 1.013 75 T CA -0.597 61.523 62.100 0.034 0.000 0.996 75 T CB 0.624 69.504 68.868 0.019 0.000 1.016 75 T HN 0.389 nan 8.240 nan 0.000 0.529 76 V N 1.230 121.184 119.914 0.066 0.000 3.330 76 V HA -0.011 4.111 4.120 0.002 0.000 0.273 76 V C 0.947 177.088 176.094 0.078 0.000 1.179 76 V CA 2.014 64.370 62.300 0.093 0.000 1.174 76 V CB -1.288 30.614 31.823 0.131 0.000 0.794 76 V HN 1.014 nan 8.190 nan 0.000 0.527 77 D N -1.808 118.618 120.400 0.044 0.000 2.740 77 D HA 0.225 4.866 4.640 0.002 0.000 0.301 77 D C 1.077 177.388 176.300 0.017 0.000 1.408 77 D CA 0.437 54.451 54.000 0.024 0.000 0.808 77 D CB 0.373 41.178 40.800 0.007 0.000 1.128 77 D HN 0.424 nan 8.370 nan 0.000 0.465 78 G N 1.529 110.342 108.800 0.023 0.000 2.168 78 G HA2 -0.337 3.624 3.960 0.002 0.000 0.263 78 G HA3 -0.337 3.624 3.960 0.002 0.000 0.263 78 G C 0.190 175.095 174.900 0.009 0.000 0.977 78 G CA -0.091 45.019 45.100 0.017 0.000 0.659 78 G HN 0.435 nan 8.290 nan 0.000 0.533 79 R N 0.792 121.295 120.500 0.005 0.000 2.297 79 R HA 0.437 4.779 4.340 0.002 0.000 0.308 79 R C -2.479 173.816 176.300 -0.007 0.000 1.029 79 R CA -1.892 54.206 56.100 -0.002 0.000 0.929 79 R CB 0.860 31.156 30.300 -0.007 0.000 1.046 79 R HN 0.069 nan 8.270 nan 0.000 0.461 80 P HA -0.048 nan 4.420 nan 0.000 0.264 80 P C -0.586 176.692 177.300 -0.036 0.000 1.193 80 P CA -0.229 62.861 63.100 -0.017 0.000 0.763 80 P CB 0.428 32.121 31.700 -0.012 0.000 0.810 81 C N 1.513 120.777 119.300 -0.059 0.000 3.090 81 C HA 0.683 5.144 4.460 0.002 0.000 0.305 81 C C -0.511 174.390 174.990 -0.149 0.000 1.292 81 C CA -1.308 57.654 59.018 -0.093 0.000 1.482 81 C CB 1.425 29.108 27.740 -0.095 0.000 1.897 81 C HN 0.504 nan 8.230 nan 0.000 0.469 82 K N 1.787 122.088 120.400 -0.165 0.000 2.227 82 K HA 0.643 4.965 4.320 0.002 0.000 0.280 82 K C -0.335 176.067 176.600 -0.330 0.000 1.041 82 K CA 0.186 56.339 56.287 -0.224 0.000 0.905 82 K CB 0.895 33.307 32.500 -0.146 0.000 1.068 82 K HN 0.872 nan 8.250 nan 0.000 0.470 83 S N 3.212 118.564 115.700 -0.579 0.000 2.568 83 S HA 0.622 5.093 4.470 0.002 0.000 0.302 83 S C -1.644 172.620 174.600 -0.561 0.000 1.082 83 S CA -0.820 56.957 58.200 -0.704 0.000 1.009 83 S CB 1.349 63.829 63.200 -1.201 0.000 1.069 83 S HN 0.555 nan 8.310 nan 0.000 0.500 84 L N 2.569 123.564 121.223 -0.380 0.000 2.505 84 L HA 0.655 4.997 4.340 0.002 0.000 0.266 84 L C -1.579 175.113 176.870 -0.297 0.000 0.954 84 L CA -0.365 54.353 54.840 -0.204 0.000 0.852 84 L CB 1.611 43.575 42.059 -0.158 0.000 1.282 84 L HN 0.461 nan 8.230 nan 0.000 0.403 85 V N 4.919 124.673 119.914 -0.267 0.000 2.483 85 V HA 0.642 4.764 4.120 0.002 0.000 0.295 85 V C -0.270 175.620 176.094 -0.340 0.000 1.035 85 V CA -0.598 61.428 62.300 -0.456 0.000 0.896 85 V CB 1.735 33.186 31.823 -0.620 0.000 0.986 85 V HN 0.851 nan 8.190 nan 0.000 0.447 86 K N 2.644 122.832 120.400 -0.354 0.000 2.385 86 K HA 0.533 4.854 4.320 0.002 0.000 0.248 86 K C -1.548 174.910 176.600 -0.237 0.000 0.955 86 K CA -0.896 55.253 56.287 -0.231 0.000 0.816 86 K CB 1.797 34.231 32.500 -0.110 0.000 1.250 86 K HN 0.474 nan 8.250 nan 0.000 0.434 87 W N 2.168 123.465 121.300 -0.005 0.000 2.345 87 W HA 0.149 4.810 4.660 0.001 0.000 0.308 87 W C 1.260 177.785 176.519 0.010 0.000 1.273 87 W CA -0.162 57.195 57.345 0.020 0.000 1.243 87 W CB 1.305 30.802 29.460 0.061 0.000 1.260 87 W HN 0.879 nan 8.180 nan 0.000 0.509 88 E N 1.973 122.337 120.200 0.272 0.000 2.170 88 E HA -0.059 4.293 4.350 0.002 0.000 0.191 88 E C 0.798 177.503 176.600 0.174 0.000 0.981 88 E CA 1.163 57.660 56.400 0.162 0.000 0.830 88 E CB 0.382 30.145 29.700 0.103 0.000 0.775 88 E HN 0.394 nan 8.360 nan 0.000 0.470 89 S N -1.638 114.203 115.700 0.236 0.000 2.790 89 S HA 0.201 4.672 4.470 0.002 0.000 0.292 89 S C 0.622 175.283 174.600 0.101 0.000 1.197 89 S CA -0.797 57.489 58.200 0.143 0.000 0.851 89 S CB 0.939 64.199 63.200 0.100 0.000 1.217 89 S HN 0.030 nan 8.310 nan 0.000 0.526 90 E N 0.879 121.062 120.200 -0.028 0.000 2.160 90 E HA -0.082 4.270 4.350 0.002 0.000 0.195 90 E C 0.309 176.858 176.600 -0.085 0.000 0.991 90 E CA 1.073 57.368 56.400 -0.176 0.000 0.810 90 E CB -0.267 29.366 29.700 -0.113 0.000 0.742 90 E HN 0.517 nan 8.360 nan 0.000 0.466 91 N N 0.189 118.961 118.700 0.121 0.000 2.200 91 N HA 0.051 4.792 4.740 0.002 0.000 0.224 91 N C -0.380 175.415 175.510 0.474 0.000 1.179 91 N CA 0.075 53.268 53.050 0.238 0.000 0.877 91 N CB 1.315 39.852 38.487 0.083 0.000 1.072 91 N HN -0.022 nan 8.380 nan 0.000 0.519 92 K N 1.692 122.427 120.400 0.559 0.000 2.565 92 K HA 0.325 4.647 4.320 0.002 0.000 0.249 92 K C -0.994 175.878 176.600 0.452 0.000 0.958 92 K CA -0.473 56.096 56.287 0.469 0.000 0.806 92 K CB 1.465 34.123 32.500 0.263 0.000 1.194 92 K HN -0.032 nan 8.250 nan 0.000 0.434 93 M N 1.962 121.678 119.600 0.193 0.000 2.508 93 M HA 0.631 5.112 4.480 0.002 0.000 0.327 93 M C -1.283 174.907 176.300 -0.184 0.000 1.160 93 M CA -0.920 54.280 55.300 -0.167 0.000 0.980 93 M CB 1.958 34.196 32.600 -0.604 0.000 1.693 93 M HN 0.151 nan 8.290 nan 0.000 0.452 94 V N 1.705 121.429 119.914 -0.316 0.000 2.735 94 V HA 0.546 4.667 4.120 0.002 0.000 0.310 94 V C -1.111 174.590 176.094 -0.654 0.000 1.061 94 V CA -0.681 61.391 62.300 -0.380 0.000 0.913 94 V CB 1.867 33.562 31.823 -0.212 0.000 1.005 94 V HN 1.090 nan 8.190 nan 0.000 0.428 95 C N 4.047 122.786 119.300 -0.935 0.000 2.364 95 C HA 0.607 5.069 4.460 0.002 0.000 0.324 95 C C -0.135 174.426 174.990 -0.714 0.000 1.234 95 C CA -0.350 58.004 59.018 -1.106 0.000 1.417 95 C CB 0.344 26.737 27.740 -2.246 0.000 2.101 95 C HN 1.013 nan 8.230 nan 0.000 0.466 96 E N 3.473 123.386 120.200 -0.478 0.000 2.216 96 E HA 0.375 4.726 4.350 0.002 0.000 0.279 96 E C -0.668 175.747 176.600 -0.310 0.000 0.997 96 E CA -0.144 56.064 56.400 -0.321 0.000 0.817 96 E CB 1.372 30.936 29.700 -0.228 0.000 1.096 96 E HN 0.678 nan 8.360 nan 0.000 0.393 97 Q N 2.046 121.706 119.800 -0.232 0.000 2.345 97 Q HA 0.442 4.783 4.340 0.002 0.000 0.268 97 Q C -1.020 174.895 176.000 -0.143 0.000 1.054 97 Q CA -0.741 54.942 55.803 -0.200 0.000 0.835 97 Q CB 2.378 31.032 28.738 -0.140 0.000 1.339 97 Q HN 0.228 nan 8.270 nan 0.000 0.447 98 K N 1.994 122.312 120.400 -0.136 0.000 2.471 98 K HA 0.415 4.736 4.320 0.002 0.000 0.252 98 K C -0.929 175.621 176.600 -0.083 0.000 0.938 98 K CA -0.602 55.626 56.287 -0.098 0.000 0.796 98 K CB 1.872 34.315 32.500 -0.095 0.000 1.161 98 K HN 0.405 nan 8.250 nan 0.000 0.425 99 L N 3.991 125.177 121.223 -0.061 0.000 2.525 99 L HA -0.028 4.314 4.340 0.002 0.000 0.278 99 L C 1.493 178.335 176.870 -0.047 0.000 1.218 99 L CA 0.055 54.866 54.840 -0.049 0.000 0.878 99 L CB 0.230 42.268 42.059 -0.036 0.000 1.127 99 L HN 0.621 nan 8.230 nan 0.000 0.492 100 L N 2.177 123.375 121.223 -0.042 0.000 2.109 100 L HA -0.007 4.334 4.340 0.002 0.000 0.207 100 L C 0.640 177.495 176.870 -0.026 0.000 1.086 100 L CA 1.260 56.079 54.840 -0.035 0.000 0.760 100 L CB -0.278 41.762 42.059 -0.030 0.000 0.910 100 L HN 0.583 nan 8.230 nan 0.000 0.437 101 K N -0.375 120.012 120.400 -0.022 0.000 2.443 101 K HA 0.529 4.850 4.320 0.002 0.000 0.252 101 K C -0.092 176.497 176.600 -0.017 0.000 0.933 101 K CA 0.017 56.294 56.287 -0.018 0.000 0.792 101 K CB 2.405 34.897 32.500 -0.013 0.000 1.185 101 K HN 0.104 nan 8.250 nan 0.000 0.425 102 G N 2.185 110.975 108.800 -0.016 0.000 2.681 102 G HA2 -0.232 3.729 3.960 0.002 0.000 0.220 102 G HA3 -0.232 3.729 3.960 0.002 0.000 0.220 102 G C -0.954 173.935 174.900 -0.018 0.000 1.353 102 G CA -0.588 44.503 45.100 -0.016 0.000 0.872 102 G HN 0.593 nan 8.290 nan 0.000 0.557 103 E N -0.765 119.425 120.200 -0.017 0.000 2.320 103 E HA 0.701 5.052 4.350 0.002 0.000 0.264 103 E C 0.378 176.968 176.600 -0.017 0.000 0.923 103 E CA -0.331 56.059 56.400 -0.018 0.000 0.796 103 E CB 2.020 31.710 29.700 -0.016 0.000 1.262 103 E HN 1.512 nan 8.360 nan 0.000 0.428 104 G N 0.870 109.659 108.800 -0.018 0.000 2.340 104 G HA2 0.314 4.275 3.960 0.002 0.000 0.299 104 G HA3 0.314 4.275 3.960 0.002 0.000 0.299 104 G C -2.853 172.037 174.900 -0.016 0.000 1.291 104 G CA -0.885 44.206 45.100 -0.016 0.000 0.841 104 G HN 0.358 nan 8.290 nan 0.000 0.500 105 P HA 0.283 nan 4.420 nan 0.000 0.269 105 P C -0.467 176.823 177.300 -0.017 0.000 1.215 105 P CA -0.256 62.836 63.100 -0.013 0.000 0.780 105 P CB 0.645 32.341 31.700 -0.007 0.000 0.898 106 K N 1.714 122.103 120.400 -0.020 0.000 2.349 106 K HA 0.246 4.568 4.320 0.002 0.000 0.289 106 K C -0.243 176.343 176.600 -0.023 0.000 1.064 106 K CA -0.154 56.116 56.287 -0.028 0.000 0.947 106 K CB -0.072 32.410 32.500 -0.030 0.000 1.007 106 K HN 0.610 nan 8.250 nan 0.000 0.478 107 T N 0.358 114.895 114.554 -0.029 0.000 2.912 107 T HA 0.641 4.993 4.350 0.002 0.000 0.288 107 T C -0.403 174.273 174.700 -0.040 0.000 1.030 107 T CA -0.801 61.291 62.100 -0.012 0.000 1.020 107 T CB 1.657 70.532 68.868 0.012 0.000 1.056 107 T HN 0.550 nan 8.240 nan 0.000 0.480 108 S N 0.652 116.342 115.700 -0.016 0.000 2.643 108 S HA 0.846 5.318 4.470 0.002 0.000 0.270 108 S C -1.619 173.014 174.600 0.054 0.000 1.166 108 S CA -1.220 56.928 58.200 -0.086 0.000 0.815 108 S CB 1.427 64.549 63.200 -0.131 0.000 1.139 108 S HN 1.256 nan 8.310 nan 0.000 0.472 109 W N -0.021 121.225 121.300 -0.090 0.000 3.075 109 W HA 0.723 5.384 4.660 0.001 0.000 0.334 109 W C -1.528 174.932 176.519 -0.098 0.000 1.243 109 W CA -0.558 56.737 57.345 -0.083 0.000 1.170 109 W CB 0.810 30.216 29.460 -0.090 0.000 1.452 109 W HN 1.080 nan 8.180 nan 0.000 0.572 110 T N -0.213 114.575 114.554 0.389 0.000 2.896 110 T HA 0.777 5.128 4.350 0.002 0.000 0.297 110 T C -1.100 173.811 174.700 0.352 0.000 1.108 110 T CA -1.001 61.255 62.100 0.261 0.000 1.004 110 T CB 2.991 71.924 68.868 0.108 0.000 1.159 110 T HN 0.612 nan 8.240 nan 0.000 0.499 111 R N 0.944 121.613 120.500 0.283 0.000 2.621 111 R HA 0.618 4.959 4.340 0.002 0.000 0.284 111 R C -1.049 175.449 176.300 0.330 0.000 0.998 111 R CA -0.791 55.440 56.100 0.219 0.000 0.895 111 R CB 2.265 32.627 30.300 0.102 0.000 1.195 111 R HN 0.965 nan 8.270 nan 0.000 0.450 112 E N 2.698 123.087 120.200 0.315 0.000 2.412 112 E HA 0.368 4.719 4.350 0.002 0.000 0.279 112 E C -1.593 175.054 176.600 0.077 0.000 0.984 112 E CA -0.994 55.592 56.400 0.310 0.000 0.788 112 E CB 1.676 31.495 29.700 0.198 0.000 1.277 112 E HN 0.109 nan 8.360 nan 0.000 0.455 113 L N 1.965 123.142 121.223 -0.076 0.000 2.317 113 L HA 0.430 4.771 4.340 0.002 0.000 0.281 113 L C 0.169 177.002 176.870 -0.062 0.000 1.024 113 L CA -0.101 54.611 54.840 -0.213 0.000 0.810 113 L CB 1.771 43.557 42.059 -0.455 0.000 1.240 113 L HN 0.868 nan 8.230 nan 0.000 0.427 114 T N -0.370 114.171 114.554 -0.021 0.000 2.862 114 T HA 0.292 4.643 4.350 0.002 0.000 0.276 114 T C 1.135 175.843 174.700 0.015 0.000 0.974 114 T CA -0.548 61.559 62.100 0.011 0.000 0.966 114 T CB 0.613 69.498 68.868 0.028 0.000 1.072 114 T HN 0.479 nan 8.240 nan 0.000 0.538 115 N N 1.100 119.811 118.700 0.018 0.000 2.037 115 N HA -0.123 4.618 4.740 0.002 0.000 0.196 115 N C 1.205 176.730 175.510 0.025 0.000 1.034 115 N CA 1.682 54.742 53.050 0.017 0.000 0.861 115 N CB -0.565 37.932 38.487 0.017 0.000 1.039 115 N HN 0.652 nan 8.380 nan 0.000 0.427 116 D N -0.679 119.741 120.400 0.034 0.000 2.363 116 D HA 0.124 4.765 4.640 0.002 0.000 0.226 116 D C 0.803 177.142 176.300 0.066 0.000 1.020 116 D CA 0.634 54.659 54.000 0.042 0.000 0.892 116 D CB -0.201 40.623 40.800 0.041 0.000 0.900 116 D HN 0.400 nan 8.370 nan 0.000 0.531 117 G N 1.491 110.339 108.800 0.081 0.000 2.149 117 G HA2 -0.280 3.681 3.960 0.002 0.000 0.235 117 G HA3 -0.280 3.681 3.960 0.002 0.000 0.235 117 G C -0.097 174.965 174.900 0.270 0.000 1.018 117 G CA -0.209 44.981 45.100 0.150 0.000 0.728 117 G HN 0.279 nan 8.290 nan 0.000 0.508 118 E N -0.999 119.311 120.200 0.183 0.000 2.319 118 E HA 0.645 4.997 4.350 0.002 0.000 0.268 118 E C 0.201 176.835 176.600 0.056 0.000 1.050 118 E CA -0.744 55.781 56.400 0.208 0.000 0.878 118 E CB 1.551 31.323 29.700 0.120 0.000 1.066 118 E HN 0.362 nan 8.360 nan 0.000 0.406 119 L N 3.460 124.634 121.223 -0.081 0.000 2.296 119 L HA 0.471 4.813 4.340 0.002 0.000 0.286 119 L C -1.372 175.474 176.870 -0.040 0.000 1.023 119 L CA -0.037 54.587 54.840 -0.359 0.000 0.812 119 L CB 0.625 42.014 42.059 -1.117 0.000 1.223 119 L HN 0.487 nan 8.230 nan 0.000 0.421 120 I N 4.646 125.214 120.570 -0.004 0.000 2.354 120 I HA 0.404 4.575 4.170 0.002 0.000 0.292 120 I C -0.281 175.879 176.117 0.073 0.000 0.989 120 I CA -0.457 60.875 61.300 0.053 0.000 1.188 120 I CB 1.488 39.515 38.000 0.046 0.000 1.342 120 I HN 0.596 nan 8.210 nan 0.000 0.457 121 E N 4.453 124.709 120.200 0.093 0.000 2.187 121 E HA 0.474 4.825 4.350 0.002 0.000 0.268 121 E C -0.744 175.895 176.600 0.064 0.000 0.896 121 E CA -0.652 55.794 56.400 0.075 0.000 0.766 121 E CB 2.380 32.124 29.700 0.072 0.000 1.142 121 E HN 0.659 nan 8.360 nan 0.000 0.408 122 T N 0.252 114.862 114.554 0.093 0.000 2.907 122 T HA 0.740 5.091 4.350 0.002 0.000 0.292 122 T C -0.292 174.482 174.700 0.122 0.000 1.043 122 T CA -0.887 61.264 62.100 0.084 0.000 1.003 122 T CB 1.167 70.081 68.868 0.077 0.000 1.084 122 T HN 0.329 nan 8.240 nan 0.000 0.483 123 M N 1.749 121.412 119.600 0.105 0.000 2.386 123 M HA 0.494 4.976 4.480 0.002 0.000 0.293 123 M C -1.025 175.336 176.300 0.102 0.000 1.120 123 M CA -0.615 54.765 55.300 0.134 0.000 0.909 123 M CB 3.004 35.678 32.600 0.123 0.000 1.661 123 M HN 0.711 nan 8.290 nan 0.000 0.452 124 T N 1.781 116.388 114.554 0.088 0.000 2.861 124 T HA 0.788 5.140 4.350 0.002 0.000 0.287 124 T C -1.064 173.662 174.700 0.043 0.000 1.003 124 T CA -0.723 61.410 62.100 0.054 0.000 0.977 124 T CB 1.753 70.639 68.868 0.030 0.000 0.996 124 T HN 0.702 nan 8.240 nan 0.000 0.448 125 A N 3.284 126.125 122.820 0.034 0.000 2.375 125 A HA 0.681 5.002 4.320 0.002 0.000 0.291 125 A C 0.279 177.868 177.584 0.009 0.000 1.160 125 A CA -0.592 51.457 52.037 0.020 0.000 0.747 125 A CB 0.321 19.335 19.000 0.023 0.000 1.170 125 A HN 0.837 nan 8.150 nan 0.000 0.458 126 D N 1.370 121.770 120.400 0.000 0.000 4.049 126 D HA -0.250 4.391 4.640 0.002 0.000 0.154 126 D C 0.463 176.763 176.300 0.000 0.000 0.764 126 D CA 2.429 56.426 54.000 -0.004 0.000 1.058 126 D CB -0.508 40.289 40.800 -0.005 0.000 0.472 126 D HN 0.790 nan 8.370 nan 0.000 0.449 127 D N 0.897 121.298 120.400 0.001 0.000 2.342 127 D HA 0.201 4.843 4.640 0.002 0.000 0.221 127 D C 0.216 176.521 176.300 0.008 0.000 1.101 127 D CA 0.015 54.017 54.000 0.003 0.000 0.837 127 D CB 0.033 40.834 40.800 0.001 0.000 0.938 127 D HN 0.170 nan 8.370 nan 0.000 0.508 128 V N 0.699 120.620 119.914 0.013 0.000 2.495 128 V HA 0.430 4.551 4.120 0.002 0.000 0.298 128 V C -0.191 175.922 176.094 0.032 0.000 1.031 128 V CA -0.926 61.386 62.300 0.020 0.000 0.871 128 V CB 2.226 34.059 31.823 0.016 0.000 0.988 128 V HN -0.071 nan 8.190 nan 0.000 0.432 129 V N 3.789 123.726 119.914 0.037 0.000 2.540 129 V HA 0.491 4.612 4.120 0.002 0.000 0.302 129 V C -0.207 175.924 176.094 0.062 0.000 1.035 129 V CA -0.548 61.781 62.300 0.049 0.000 0.873 129 V CB 1.863 33.709 31.823 0.039 0.000 0.992 129 V HN 1.046 nan 8.190 nan 0.000 0.428 130 C N 3.827 123.177 119.300 0.084 0.000 2.435 130 C HA 0.878 5.340 4.460 0.002 0.000 0.333 130 C C 0.236 175.259 174.990 0.056 0.000 1.202 130 C CA 0.121 59.197 59.018 0.096 0.000 1.830 130 C CB 1.205 29.054 27.740 0.182 0.000 2.326 130 C HN 0.969 nan 8.230 nan 0.000 0.507 131 T N 4.700 119.271 114.554 0.029 0.000 2.881 131 T HA 0.492 4.843 4.350 0.002 0.000 0.290 131 T C -1.137 173.533 174.700 -0.050 0.000 1.000 131 T CA -0.492 61.609 62.100 0.002 0.000 0.978 131 T CB 1.227 70.100 68.868 0.009 0.000 0.997 131 T HN 0.749 nan 8.240 nan 0.000 0.443 132 K N 1.747 122.101 120.400 -0.077 0.000 2.375 132 K HA 0.806 5.128 4.320 0.002 0.000 0.249 132 K C -1.302 175.181 176.600 -0.196 0.000 0.942 132 K CA -0.916 55.249 56.287 -0.203 0.000 0.806 132 K CB 2.578 34.908 32.500 -0.283 0.000 1.227 132 K HN 0.266 nan 8.250 nan 0.000 0.430 133 V N 2.850 122.572 119.914 -0.320 0.000 2.656 133 V HA 0.471 4.593 4.120 0.002 0.000 0.307 133 V C -1.379 174.545 176.094 -0.284 0.000 1.051 133 V CA -0.895 61.307 62.300 -0.164 0.000 0.893 133 V CB 1.104 32.887 31.823 -0.067 0.000 0.999 133 V HN 0.626 nan 8.190 nan 0.000 0.426 134 Y N 2.501 122.823 120.300 0.037 0.000 2.570 134 Y HA 0.819 5.371 4.550 0.003 0.000 0.345 134 Y C 0.070 176.165 175.900 0.325 0.000 1.014 134 Y CA -1.126 57.072 58.100 0.165 0.000 1.063 134 Y CB 2.178 40.762 38.460 0.206 0.000 1.272 134 Y HN 0.543 nan 8.280 nan 0.000 0.477 135 V N -1.257 118.976 119.914 0.533 0.000 3.001 135 V HA 0.680 4.801 4.120 0.002 0.000 0.314 135 V C -0.519 175.715 176.094 0.234 0.000 1.099 135 V CA -1.591 60.968 62.300 0.433 0.000 0.989 135 V CB 1.952 33.891 31.823 0.194 0.000 1.040 135 V HN 0.761 nan 8.190 nan 0.000 0.434 136 R N 1.494 121.889 120.500 -0.176 0.000 2.490 136 R HA 0.316 4.657 4.340 0.002 0.000 0.280 136 R C 0.335 176.498 176.300 -0.229 0.000 1.077 136 R CA -0.191 55.590 56.100 -0.533 0.000 1.065 136 R CB 0.971 30.859 30.300 -0.687 0.000 1.003 136 R HN 0.959 nan 8.270 nan 0.000 0.470 137 E N 0.000 120.074 120.200 -0.209 0.000 2.725 137 E HA 0.000 4.351 4.350 0.002 0.000 0.291 137 E CA 0.000 56.330 56.400 -0.117 0.000 0.976 137 E CB 0.000 29.652 29.700 -0.080 0.000 0.812 137 E HN 0.000 nan 8.360 nan 0.000 0.440