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 1jot_1_A DATA FIRST_RESID 1 DATA SEQUENCE GVTFDDGAYT GIREINFEYN SETAIGGLRV TYDLNGMPFV AEDHKSFITG DATA SEQUENCE FKPVKISLEF PSEYIVEVSG YVGKVEGYTV IRSLTFKTNK QTYGPYGVTN DATA SEQUENCE GTPFSLPIEN GLIVGFKGSI GYWLDYFSIY LSL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.953 3.960 -0.011 0.000 0.244 1 G C 0.000 174.884 174.900 -0.026 0.000 0.946 1 G CA 0.000 44.942 45.100 -0.263 0.000 0.502 2 V N 1.647 121.582 119.914 0.036 0.000 2.406 2 V HA 0.510 4.624 4.120 -0.011 0.000 0.272 2 V C 1.089 177.249 176.094 0.109 0.000 1.043 2 V CA 0.101 62.481 62.300 0.133 0.000 0.915 2 V CB 0.901 32.858 31.823 0.222 0.000 0.988 2 V HN 1.099 nan 8.190 nan 0.000 0.466 3 T N 3.416 118.027 114.554 0.095 0.000 2.899 3 T HA 0.628 4.971 4.350 -0.011 0.000 0.295 3 T C -0.610 174.194 174.700 0.173 0.000 1.033 3 T CA -0.301 61.837 62.100 0.064 0.000 1.084 3 T CB 0.811 69.711 68.868 0.053 0.000 0.979 3 T HN 0.607 nan 8.240 nan 0.000 0.532 4 F N -1.060 118.868 119.950 -0.037 0.000 2.626 4 F HA 0.785 5.305 4.527 -0.011 0.000 0.311 4 F C -1.470 174.342 175.800 0.020 0.000 1.088 4 F CA -1.305 56.668 58.000 -0.045 0.000 0.949 4 F CB 1.933 40.727 39.000 -0.342 0.000 1.322 4 F HN 0.538 nan 8.300 nan 0.000 0.461 5 D N 1.632 122.184 120.400 0.254 0.000 2.319 5 D HA 0.197 4.830 4.640 -0.011 0.000 0.237 5 D C -0.315 176.177 176.300 0.320 0.000 1.353 5 D CA -0.195 53.930 54.000 0.208 0.000 0.992 5 D CB 0.961 41.850 40.800 0.148 0.000 1.368 5 D HN 0.596 nan 8.370 nan 0.000 0.564 6 D N 1.895 122.558 120.400 0.438 0.000 2.178 6 D HA 0.125 4.758 4.640 -0.011 0.000 0.201 6 D C 1.408 177.803 176.300 0.160 0.000 0.980 6 D CA 1.773 56.030 54.000 0.429 0.000 0.842 6 D CB 0.003 41.168 40.800 0.609 0.000 0.948 6 D HN 0.759 nan 8.370 nan 0.000 0.472 7 G N -0.299 108.396 108.800 -0.175 0.000 2.587 7 G HA2 0.127 4.080 3.960 -0.011 0.000 0.212 7 G HA3 0.127 4.080 3.960 -0.011 0.000 0.212 7 G C -0.605 173.605 174.900 -1.150 0.000 1.327 7 G CA -0.251 44.488 45.100 -0.602 0.000 0.898 7 G HN 0.576 nan 8.290 nan 0.000 0.551 8 A N -0.785 121.388 122.820 -1.078 0.000 2.337 8 A HA 0.950 5.263 4.320 -0.011 0.000 0.329 8 A C -0.680 176.260 177.584 -1.073 0.000 1.146 8 A CA -0.268 51.243 52.037 -0.876 0.000 0.800 8 A CB 1.140 19.878 19.000 -0.436 0.000 1.220 8 A HN 1.329 nan 8.150 nan 0.000 0.472 9 Y N -0.363 119.705 120.300 -0.387 0.000 3.048 9 Y HA 0.461 5.007 4.550 -0.006 0.000 0.305 9 Y C 1.477 177.313 175.900 -0.105 0.000 1.538 9 Y CA -0.311 57.619 58.100 -0.283 0.000 1.082 9 Y CB 1.015 39.267 38.460 -0.348 0.000 1.388 9 Y HN 0.491 nan 8.280 nan 0.000 0.557 10 T N -0.159 114.480 114.554 0.142 0.000 3.086 10 T HA 0.484 4.827 4.350 -0.011 0.000 0.250 10 T C 0.246 175.075 174.700 0.214 0.000 1.074 10 T CA 0.691 62.870 62.100 0.132 0.000 0.988 10 T CB -0.189 68.752 68.868 0.121 0.000 0.988 10 T HN 0.926 nan 8.240 nan 0.000 0.530 11 G N 0.655 109.606 108.800 0.250 0.000 2.333 11 G HA2 0.445 4.398 3.960 -0.011 0.000 0.288 11 G HA3 0.445 4.398 3.960 -0.011 0.000 0.288 11 G C -2.245 172.822 174.900 0.279 0.000 1.286 11 G CA -1.027 44.262 45.100 0.314 0.000 0.865 11 G HN 0.211 nan 8.290 nan 0.000 0.506 12 I N 0.174 120.889 120.570 0.243 0.000 2.533 12 I HA 0.470 4.634 4.170 -0.011 0.000 0.290 12 I C 0.850 176.978 176.117 0.017 0.000 1.056 12 I CA -0.760 60.606 61.300 0.111 0.000 1.057 12 I CB 2.581 40.681 38.000 0.167 0.000 1.240 12 I HN 0.618 nan 8.210 nan 0.000 0.423 13 R N 2.283 122.698 120.500 -0.142 0.000 2.221 13 R HA 0.292 4.625 4.340 -0.011 0.000 0.195 13 R C 0.167 176.407 176.300 -0.100 0.000 0.956 13 R CA 0.321 56.347 56.100 -0.123 0.000 1.064 13 R CB 0.833 30.999 30.300 -0.223 0.000 1.049 13 R HN 0.568 nan 8.270 nan 0.000 0.534 14 E N 0.387 120.483 120.200 -0.173 0.000 2.363 14 E HA 0.342 4.686 4.350 -0.011 0.000 0.281 14 E C -1.556 174.885 176.600 -0.265 0.000 0.953 14 E CA -0.469 55.812 56.400 -0.198 0.000 0.778 14 E CB 1.948 31.545 29.700 -0.171 0.000 1.220 14 E HN -0.043 nan 8.360 nan 0.000 0.431 15 I N 2.841 123.246 120.570 -0.276 0.000 2.466 15 I HA 0.384 4.548 4.170 -0.011 0.000 0.289 15 I C -0.818 175.193 176.117 -0.177 0.000 1.026 15 I CA -0.744 60.383 61.300 -0.290 0.000 1.078 15 I CB 1.944 39.685 38.000 -0.432 0.000 1.249 15 I HN 0.385 nan 8.210 nan 0.000 0.429 16 N N 6.756 125.371 118.700 -0.143 0.000 2.354 16 N HA 0.720 5.454 4.740 -0.011 0.000 0.287 16 N C -1.333 174.167 175.510 -0.015 0.000 1.016 16 N CA -0.548 52.419 53.050 -0.138 0.000 0.871 16 N CB 1.948 40.328 38.487 -0.178 0.000 1.299 16 N HN 0.442 nan 8.380 nan 0.000 0.482 17 F N -1.012 118.813 119.950 -0.208 0.000 2.686 17 F HA 0.583 5.105 4.527 -0.009 0.000 0.311 17 F C -1.061 174.665 175.800 -0.123 0.000 1.128 17 F CA -1.184 56.708 58.000 -0.179 0.000 0.946 17 F CB 1.106 40.014 39.000 -0.154 0.000 1.336 17 F HN 0.216 nan 8.300 nan 0.000 0.457 18 E N 0.808 120.991 120.200 -0.029 0.000 2.222 18 E HA 0.604 4.947 4.350 -0.011 0.000 0.267 18 E C -1.823 174.876 176.600 0.164 0.000 0.963 18 E CA -1.007 55.331 56.400 -0.103 0.000 0.837 18 E CB 2.543 32.052 29.700 -0.318 0.000 1.183 18 E HN 0.726 nan 8.360 nan 0.000 0.403 19 Y N -1.022 119.372 120.300 0.157 0.000 2.581 19 Y HA 0.527 5.070 4.550 -0.011 0.000 0.337 19 Y C -1.566 174.588 175.900 0.423 0.000 1.108 19 Y CA -1.247 57.050 58.100 0.328 0.000 1.033 19 Y CB 1.611 40.240 38.460 0.282 0.000 1.318 19 Y HN 0.398 nan 8.280 nan 0.000 0.459 20 N N 1.639 120.655 118.700 0.527 0.000 2.448 20 N HA 0.189 4.922 4.740 -0.011 0.000 0.279 20 N C -0.465 175.226 175.510 0.302 0.000 1.025 20 N CA -0.256 52.962 53.050 0.281 0.000 0.898 20 N CB 2.280 40.894 38.487 0.211 0.000 1.303 20 N HN 0.820 nan 8.380 nan 0.000 0.495 21 S N 2.204 118.070 115.700 0.276 0.000 2.537 21 S HA -0.053 4.411 4.470 -0.011 0.000 0.240 21 S C 1.217 175.886 174.600 0.115 0.000 0.981 21 S CA 0.946 59.283 58.200 0.230 0.000 0.948 21 S CB 0.164 63.487 63.200 0.206 0.000 0.759 21 S HN 0.636 nan 8.310 nan 0.000 0.531 22 E N -0.591 119.659 120.200 0.083 0.000 2.290 22 E HA -0.003 4.340 4.350 -0.011 0.000 0.197 22 E C 1.922 178.520 176.600 -0.003 0.000 0.948 22 E CA 0.994 57.412 56.400 0.030 0.000 0.895 22 E CB 0.385 30.095 29.700 0.016 0.000 0.865 22 E HN 0.635 nan 8.360 nan 0.000 0.486 23 T N -1.798 112.762 114.554 0.010 0.000 3.422 23 T HA 0.681 5.025 4.350 -0.011 0.000 0.192 23 T C 0.589 175.190 174.700 -0.164 0.000 0.857 23 T CA 0.145 62.164 62.100 -0.134 0.000 1.400 23 T CB 0.406 69.191 68.868 -0.137 0.000 1.864 23 T HN 0.062 nan 8.240 nan 0.000 0.415 24 A N -0.191 122.588 122.820 -0.070 0.000 2.594 24 A HA 0.656 4.970 4.320 -0.011 0.000 0.307 24 A C -1.411 176.399 177.584 0.376 0.000 1.203 24 A CA -0.883 51.188 52.037 0.056 0.000 0.644 24 A CB 0.205 19.095 19.000 -0.183 0.000 1.349 24 A HN 0.494 nan 8.150 nan 0.000 0.510 25 I N 1.478 122.250 120.570 0.337 0.000 2.529 25 I HA 0.384 4.548 4.170 -0.011 0.000 0.284 25 I C 1.190 177.458 176.117 0.252 0.000 1.082 25 I CA 0.817 62.311 61.300 0.323 0.000 1.406 25 I CB 0.346 38.473 38.000 0.212 0.000 1.405 25 I HN 0.855 nan 8.210 nan 0.000 0.548 26 G N 4.329 113.067 108.800 -0.104 0.000 3.227 26 G HA2 0.516 4.469 3.960 -0.011 0.000 0.171 26 G HA3 0.516 4.469 3.960 -0.011 0.000 0.171 26 G C 0.372 175.060 174.900 -0.353 0.000 1.463 26 G CA -0.047 44.680 45.100 -0.622 0.000 1.016 26 G HN 0.717 nan 8.290 nan 0.000 0.594 27 G N -1.246 107.293 108.800 -0.435 0.000 2.653 27 G HA2 0.550 4.503 3.960 -0.011 0.000 0.265 27 G HA3 0.550 4.503 3.960 -0.011 0.000 0.265 27 G C -0.782 174.028 174.900 -0.151 0.000 1.237 27 G CA 0.402 45.360 45.100 -0.236 0.000 0.946 27 G HN 1.431 nan 8.290 nan 0.000 0.522 28 L N -2.005 119.127 121.223 -0.152 0.000 2.672 28 L HA 0.778 5.112 4.340 -0.011 0.000 0.256 28 L C -1.013 175.751 176.870 -0.176 0.000 0.946 28 L CA -1.000 53.763 54.840 -0.130 0.000 0.889 28 L CB 2.087 44.060 42.059 -0.145 0.000 1.441 28 L HN 0.672 nan 8.230 nan 0.000 0.418 29 R N 2.862 123.247 120.500 -0.191 0.000 2.564 29 R HA 0.836 5.170 4.340 -0.011 0.000 0.284 29 R C -2.028 174.117 176.300 -0.258 0.000 1.031 29 R CA -0.618 55.341 56.100 -0.234 0.000 0.904 29 R CB 2.419 32.570 30.300 -0.248 0.000 1.199 29 R HN 0.633 nan 8.270 nan 0.000 0.443 30 V N 2.507 122.246 119.914 -0.292 0.000 2.581 30 V HA 0.423 4.537 4.120 -0.011 0.000 0.303 30 V C -0.163 175.609 176.094 -0.537 0.000 1.041 30 V CA -0.619 61.390 62.300 -0.485 0.000 0.907 30 V CB 2.118 33.510 31.823 -0.718 0.000 0.994 30 V HN 0.765 nan 8.190 nan 0.000 0.442 31 T N 4.565 118.826 114.554 -0.487 0.000 2.801 31 T HA 0.529 4.873 4.350 -0.011 0.000 0.306 31 T C -0.636 173.834 174.700 -0.383 0.000 1.020 31 T CA 0.003 61.894 62.100 -0.348 0.000 0.948 31 T CB -0.121 68.605 68.868 -0.237 0.000 0.962 31 T HN 0.401 nan 8.240 nan 0.000 0.465 32 Y N 1.609 121.813 120.300 -0.161 0.000 2.340 32 Y HA 0.436 4.981 4.550 -0.008 0.000 0.327 32 Y C 0.837 176.637 175.900 -0.167 0.000 1.321 32 Y CA -1.113 56.883 58.100 -0.175 0.000 1.433 32 Y CB 0.686 38.901 38.460 -0.409 0.000 1.373 32 Y HN 0.518 nan 8.280 nan 0.000 0.538 33 D N 0.333 120.735 120.400 0.004 0.000 2.163 33 D HA 0.431 5.065 4.640 -0.011 0.000 0.248 33 D C -1.801 174.529 176.300 0.051 0.000 1.035 33 D CA -0.448 53.455 54.000 -0.162 0.000 0.872 33 D CB 1.053 41.521 40.800 -0.553 0.000 1.183 33 D HN 0.317 nan 8.370 nan 0.000 0.445 34 L N 3.776 125.035 121.223 0.061 0.000 2.442 34 L HA 0.434 4.768 4.340 -0.011 0.000 0.261 34 L C -0.742 176.163 176.870 0.058 0.000 1.000 34 L CA -0.309 54.577 54.840 0.076 0.000 0.882 34 L CB 0.020 42.114 42.059 0.058 0.000 1.207 34 L HN 0.721 nan 8.230 nan 0.000 0.443 35 N N 3.843 122.579 118.700 0.061 0.000 2.727 35 N HA -0.190 4.544 4.740 -0.011 0.000 0.249 35 N C 0.944 176.503 175.510 0.082 0.000 1.048 35 N CA 0.932 54.022 53.050 0.065 0.000 0.714 35 N CB -1.014 37.495 38.487 0.037 0.000 0.959 35 N HN 1.177 nan 8.380 nan 0.000 0.544 36 G N -1.161 107.704 108.800 0.108 0.000 2.175 36 G HA2 -0.323 3.630 3.960 -0.011 0.000 0.244 36 G HA3 -0.323 3.630 3.960 -0.011 0.000 0.244 36 G C 0.002 174.948 174.900 0.078 0.000 0.982 36 G CA 0.408 45.583 45.100 0.125 0.000 0.641 36 G HN 0.621 nan 8.290 nan 0.000 0.527 37 M N -0.505 119.125 119.600 0.049 0.000 2.530 37 M HA 0.762 5.235 4.480 -0.011 0.000 0.307 37 M C -3.106 173.210 176.300 0.027 0.000 1.161 37 M CA -2.418 52.907 55.300 0.041 0.000 0.903 37 M CB 2.302 34.941 32.600 0.065 0.000 1.711 37 M HN -0.115 nan 8.290 nan 0.000 0.451 38 P HA 0.202 nan 4.420 nan 0.000 0.268 38 P C -1.714 175.631 177.300 0.074 0.000 1.205 38 P CA 0.327 63.417 63.100 -0.017 0.000 0.771 38 P CB 0.076 31.745 31.700 -0.052 0.000 0.858 39 F N 3.592 123.487 119.950 -0.091 0.000 2.612 39 F HA 0.334 4.859 4.527 -0.004 0.000 0.332 39 F C -1.141 174.592 175.800 -0.111 0.000 1.167 39 F CA -0.903 57.054 58.000 -0.073 0.000 0.970 39 F CB 1.161 40.136 39.000 -0.042 0.000 1.234 39 F HN -0.061 nan 8.300 nan 0.000 0.453 40 V N 6.557 126.181 119.914 -0.483 0.000 2.432 40 V HA 0.637 4.751 4.120 -0.011 0.000 0.271 40 V C 0.665 176.511 176.094 -0.414 0.000 1.046 40 V CA -0.171 61.914 62.300 -0.359 0.000 0.945 40 V CB 0.555 32.195 31.823 -0.304 0.000 0.992 40 V HN 0.904 nan 8.190 nan 0.000 0.471 41 A N 4.342 127.077 122.820 -0.141 0.000 2.246 41 A HA 0.503 4.817 4.320 -0.011 0.000 0.291 41 A C 0.304 177.813 177.584 -0.125 0.000 1.103 41 A CA -0.604 51.448 52.037 0.024 0.000 0.844 41 A CB 0.191 19.377 19.000 0.309 0.000 1.136 41 A HN 0.827 nan 8.150 nan 0.000 0.500 42 E N 0.421 120.558 120.200 -0.104 0.000 2.452 42 E HA 0.060 4.403 4.350 -0.011 0.000 0.261 42 E C -0.914 175.282 176.600 -0.673 0.000 0.987 42 E CA 0.103 56.326 56.400 -0.295 0.000 0.926 42 E CB 0.428 30.018 29.700 -0.183 0.000 0.934 42 E HN 0.524 nan 8.360 nan 0.000 0.452 43 D N 2.100 122.197 120.400 -0.505 0.000 2.312 43 D HA 0.013 4.647 4.640 -0.011 0.000 0.252 43 D C -0.895 175.053 176.300 -0.587 0.000 1.150 43 D CA -0.121 53.582 54.000 -0.494 0.000 0.870 43 D CB 0.461 41.097 40.800 -0.273 0.000 1.153 43 D HN 0.339 nan 8.370 nan 0.000 0.457 44 H N 4.417 123.316 119.070 -0.283 0.000 2.690 44 H HA 0.235 4.785 4.556 -0.011 0.000 0.280 44 H C -0.005 175.177 175.328 -0.243 0.000 1.138 44 H CA -0.508 55.341 56.048 -0.332 0.000 1.241 44 H CB 0.440 29.762 29.762 -0.733 0.000 1.394 44 H HN 0.273 nan 8.280 nan 0.000 0.489 45 K N 1.190 121.552 120.400 -0.063 0.000 2.118 45 K HA 0.310 4.624 4.320 -0.011 0.000 0.264 45 K C 0.650 177.245 176.600 -0.008 0.000 1.000 45 K CA -0.702 55.555 56.287 -0.050 0.000 0.929 45 K CB 1.778 34.265 32.500 -0.021 0.000 1.021 45 K HN 0.284 nan 8.250 nan 0.000 0.463 46 S N 0.534 116.207 115.700 -0.044 0.000 2.593 46 S HA 0.097 4.560 4.470 -0.011 0.000 0.269 46 S C 0.629 175.356 174.600 0.212 0.000 1.334 46 S CA -0.622 57.562 58.200 -0.025 0.000 1.015 46 S CB 0.135 63.310 63.200 -0.042 0.000 0.912 46 S HN 0.466 nan 8.310 nan 0.000 0.541 47 F N 2.037 121.962 119.950 -0.042 0.000 2.661 47 F HA 0.250 4.770 4.527 -0.011 0.000 0.298 47 F C 0.945 176.805 175.800 0.100 0.000 1.137 47 F CA -0.220 57.758 58.000 -0.037 0.000 1.454 47 F CB -1.031 37.815 39.000 -0.256 0.000 1.103 47 F HN 0.505 nan 8.300 nan 0.000 0.577 48 I N -3.423 117.354 120.570 0.345 0.000 3.445 48 I HA 0.686 4.850 4.170 -0.011 0.000 0.303 48 I C 0.082 176.335 176.117 0.226 0.000 1.129 48 I CA -0.918 60.511 61.300 0.215 0.000 0.989 48 I CB 1.786 39.825 38.000 0.064 0.000 1.314 48 I HN -0.180 nan 8.210 nan 0.000 0.488 49 T N -2.874 111.711 114.554 0.052 0.000 2.807 49 T HA 0.722 5.065 4.350 -0.011 0.000 0.277 49 T C 0.542 175.095 174.700 -0.246 0.000 1.006 49 T CA -0.353 61.762 62.100 0.025 0.000 1.006 49 T CB 1.100 69.978 68.868 0.017 0.000 1.274 49 T HN 1.922 nan 8.240 nan 0.000 0.569 50 G N -0.104 108.587 108.800 -0.181 0.000 2.131 50 G HA2 -0.090 3.864 3.960 -0.011 0.000 0.201 50 G HA3 -0.090 3.864 3.960 -0.011 0.000 0.201 50 G C -0.327 174.366 174.900 -0.344 0.000 1.000 50 G CA -0.391 44.550 45.100 -0.266 0.000 0.680 50 G HN 0.641 nan 8.290 nan 0.000 0.514 51 F N 0.464 120.385 119.950 -0.048 0.000 2.450 51 F HA 0.689 5.210 4.527 -0.009 0.000 0.328 51 F C 0.907 176.582 175.800 -0.208 0.000 1.068 51 F CA -0.776 57.162 58.000 -0.102 0.000 1.007 51 F CB 1.129 40.097 39.000 -0.053 0.000 1.251 51 F HN -0.189 nan 8.300 nan 0.000 0.492 52 K N 2.457 122.745 120.400 -0.186 0.000 2.206 52 K HA 0.409 4.723 4.320 -0.011 0.000 0.264 52 K C -2.803 173.588 176.600 -0.349 0.000 0.967 52 K CA -1.743 54.324 56.287 -0.368 0.000 0.844 52 K CB 1.615 33.688 32.500 -0.711 0.000 1.099 52 K HN 0.185 nan 8.250 nan 0.000 0.441 53 P HA 0.191 nan 4.420 nan 0.000 0.294 53 P C -0.965 176.168 177.300 -0.278 0.000 1.294 53 P CA -0.658 62.299 63.100 -0.238 0.000 0.827 53 P CB 1.522 33.120 31.700 -0.171 0.000 0.992 54 V N 3.112 122.739 119.914 -0.479 0.000 2.540 54 V HA 0.582 4.695 4.120 -0.011 0.000 0.302 54 V C -0.782 174.995 176.094 -0.529 0.000 1.035 54 V CA -0.906 61.056 62.300 -0.562 0.000 0.873 54 V CB 1.572 32.759 31.823 -1.060 0.000 0.992 54 V HN 0.553 nan 8.190 nan 0.000 0.428 55 K N 6.574 126.790 120.400 -0.307 0.000 2.358 55 K HA 0.640 4.953 4.320 -0.011 0.000 0.260 55 K C -1.455 175.036 176.600 -0.182 0.000 0.956 55 K CA -0.629 55.520 56.287 -0.230 0.000 0.834 55 K CB 1.512 33.916 32.500 -0.160 0.000 1.102 55 K HN 0.782 nan 8.250 nan 0.000 0.431 56 I N 3.792 124.231 120.570 -0.219 0.000 2.359 56 I HA 0.170 4.334 4.170 -0.011 0.000 0.284 56 I C -0.658 175.302 176.117 -0.262 0.000 1.018 56 I CA -0.604 60.519 61.300 -0.295 0.000 1.173 56 I CB 1.869 39.582 38.000 -0.478 0.000 1.326 56 I HN 0.544 nan 8.210 nan 0.000 0.462 57 S N 7.459 123.061 115.700 -0.165 0.000 2.422 57 S HA 0.542 5.006 4.470 -0.011 0.000 0.308 57 S C -0.105 174.461 174.600 -0.056 0.000 1.097 57 S CA -0.670 57.472 58.200 -0.097 0.000 1.099 57 S CB 0.705 63.880 63.200 -0.042 0.000 0.976 57 S HN 0.369 nan 8.310 nan 0.000 0.471 58 L N 2.608 123.808 121.223 -0.038 0.000 2.375 58 L HA 0.329 4.662 4.340 -0.011 0.000 0.271 58 L C 0.958 177.900 176.870 0.119 0.000 1.107 58 L CA -0.409 54.458 54.840 0.046 0.000 0.806 58 L CB 0.581 42.687 42.059 0.077 0.000 1.146 58 L HN 0.612 nan 8.230 nan 0.000 0.447 59 E N 2.214 122.491 120.200 0.128 0.000 2.346 59 E HA 0.043 4.387 4.350 -0.011 0.000 0.317 59 E C -0.541 176.153 176.600 0.156 0.000 1.404 59 E CA -0.328 56.147 56.400 0.125 0.000 1.534 59 E CB -0.074 29.679 29.700 0.088 0.000 1.309 59 E HN 0.263 nan 8.360 nan 0.000 0.499 60 F N 2.393 122.382 119.950 0.065 0.000 2.607 60 F HA 0.048 4.565 4.527 -0.017 0.000 0.374 60 F C -1.225 174.622 175.800 0.079 0.000 1.104 60 F CA -1.377 56.675 58.000 0.086 0.000 1.296 60 F CB 0.898 39.941 39.000 0.073 0.000 1.085 60 F HN 0.224 nan 8.300 nan 0.000 0.584 61 P HA 0.048 nan 4.420 nan 0.000 0.267 61 P C 0.962 178.102 177.300 -0.266 0.000 1.289 61 P CA 0.633 63.103 63.100 -1.051 0.000 0.866 61 P CB 0.128 31.064 31.700 -1.272 0.000 1.309 62 S N -0.883 114.760 115.700 -0.094 0.000 2.423 62 S HA -0.089 4.374 4.470 -0.011 0.000 0.231 62 S C 0.872 175.514 174.600 0.071 0.000 1.014 62 S CA 0.437 58.651 58.200 0.025 0.000 0.965 62 S CB -0.529 62.679 63.200 0.013 0.000 0.785 62 S HN 0.275 nan 8.310 nan 0.000 0.495 63 E N 0.339 120.577 120.200 0.062 0.000 2.151 63 E HA 0.518 4.862 4.350 -0.011 0.000 0.275 63 E C -1.489 175.191 176.600 0.133 0.000 0.936 63 E CA -1.029 55.373 56.400 0.003 0.000 0.777 63 E CB 1.077 30.808 29.700 0.051 0.000 1.108 63 E HN 0.585 nan 8.360 nan 0.000 0.401 64 Y N 1.722 122.090 120.300 0.113 0.000 2.588 64 Y HA 0.467 5.016 4.550 -0.001 0.000 0.343 64 Y C -0.473 175.525 175.900 0.163 0.000 1.065 64 Y CA -1.533 56.653 58.100 0.143 0.000 1.038 64 Y CB 0.501 39.033 38.460 0.119 0.000 1.297 64 Y HN 0.206 nan 8.280 nan 0.000 0.467 65 I N 2.580 123.356 120.570 0.344 0.000 2.618 65 I HA -0.016 4.147 4.170 -0.011 0.000 0.284 65 I C 0.546 176.860 176.117 0.329 0.000 1.146 65 I CA 0.090 61.578 61.300 0.314 0.000 1.425 65 I CB 1.204 39.424 38.000 0.367 0.000 1.383 65 I HN 0.812 nan 8.210 nan 0.000 0.562 66 V N 5.240 125.299 119.914 0.242 0.000 3.635 66 V HA 0.195 4.308 4.120 -0.011 0.000 0.266 66 V C 0.518 176.718 176.094 0.177 0.000 1.316 66 V CA 0.536 62.963 62.300 0.212 0.000 1.060 66 V CB 0.469 32.367 31.823 0.125 0.000 0.820 66 V HN 0.866 nan 8.190 nan 0.000 0.447 67 E N -0.648 119.664 120.200 0.187 0.000 2.378 67 E HA 0.434 4.777 4.350 -0.011 0.000 0.283 67 E C -2.154 174.530 176.600 0.141 0.000 0.979 67 E CA -0.275 56.211 56.400 0.143 0.000 0.795 67 E CB 2.611 32.361 29.700 0.084 0.000 1.221 67 E HN -0.073 nan 8.360 nan 0.000 0.428 68 V N 2.723 122.699 119.914 0.104 0.000 2.588 68 V HA 0.638 4.751 4.120 -0.011 0.000 0.304 68 V C -0.383 175.675 176.094 -0.060 0.000 1.042 68 V CA -0.366 61.940 62.300 0.009 0.000 0.877 68 V CB 1.515 33.448 31.823 0.182 0.000 0.996 68 V HN 0.760 nan 8.190 nan 0.000 0.425 69 S N 2.529 118.054 115.700 -0.290 0.000 2.671 69 S HA 1.043 5.506 4.470 -0.011 0.000 0.277 69 S C -0.324 173.751 174.600 -0.875 0.000 1.165 69 S CA -0.157 57.684 58.200 -0.599 0.000 0.822 69 S CB 2.333 65.291 63.200 -0.403 0.000 1.150 69 S HN 1.671 nan 8.310 nan 0.000 0.479 70 G N -0.579 107.436 108.800 -1.309 0.000 2.325 70 G HA2 0.485 4.439 3.960 -0.011 0.000 0.295 70 G HA3 0.485 4.439 3.960 -0.011 0.000 0.295 70 G C -2.634 171.834 174.900 -0.721 0.000 1.274 70 G CA -0.713 43.910 45.100 -0.794 0.000 0.857 70 G HN 0.672 nan 8.290 nan 0.000 0.499 71 Y N -0.905 119.350 120.300 -0.075 0.000 2.462 71 Y HA 0.627 5.172 4.550 -0.009 0.000 0.346 71 Y C 0.302 176.344 175.900 0.237 0.000 0.976 71 Y CA -0.735 57.417 58.100 0.088 0.000 1.044 71 Y CB 2.488 40.966 38.460 0.031 0.000 1.230 71 Y HN 0.689 nan 8.280 nan 0.000 0.455 72 V N 1.203 121.348 119.914 0.384 0.000 2.555 72 V HA 1.086 5.199 4.120 -0.011 0.000 0.302 72 V C -0.399 175.823 176.094 0.214 0.000 1.038 72 V CA -0.013 62.462 62.300 0.293 0.000 0.887 72 V CB 1.169 33.136 31.823 0.240 0.000 0.991 72 V HN 0.910 nan 8.190 nan 0.000 0.434 73 G N 3.961 112.857 108.800 0.160 0.000 2.721 73 G HA2 0.529 4.482 3.960 -0.011 0.000 0.296 73 G HA3 0.529 4.482 3.960 -0.011 0.000 0.296 73 G C -1.619 173.328 174.900 0.077 0.000 1.383 73 G CA -1.120 44.043 45.100 0.105 0.000 0.788 73 G HN 0.823 nan 8.290 nan 0.000 0.500 74 K N -0.394 120.032 120.400 0.044 0.000 2.159 74 K HA 0.657 4.970 4.320 -0.011 0.000 0.266 74 K C -1.113 175.471 176.600 -0.026 0.000 0.975 74 K CA -0.523 55.786 56.287 0.036 0.000 0.865 74 K CB 2.218 34.737 32.500 0.033 0.000 1.087 74 K HN 0.185 nan 8.250 nan 0.000 0.446 75 V N 3.697 123.585 119.914 -0.043 0.000 2.525 75 V HA 0.120 4.233 4.120 -0.011 0.000 0.299 75 V C -0.194 175.905 176.094 0.008 0.000 1.034 75 V CA -0.646 61.545 62.300 -0.182 0.000 0.863 75 V CB 1.514 32.944 31.823 -0.654 0.000 0.999 75 V HN 0.881 nan 8.190 nan 0.000 0.423 76 E N 3.565 123.788 120.200 0.038 0.000 2.539 76 E HA -0.289 4.055 4.350 -0.011 0.000 0.253 76 E C 1.295 177.921 176.600 0.043 0.000 1.145 76 E CA 1.212 57.691 56.400 0.132 0.000 0.738 76 E CB -1.252 28.659 29.700 0.352 0.000 1.308 76 E HN 1.661 nan 8.360 nan 0.000 0.409 77 G N -1.383 107.406 108.800 -0.017 0.000 2.179 77 G HA2 -0.366 3.587 3.960 -0.011 0.000 0.260 77 G HA3 -0.366 3.587 3.960 -0.011 0.000 0.260 77 G C -0.092 174.715 174.900 -0.155 0.000 0.977 77 G CA 0.534 45.562 45.100 -0.119 0.000 0.641 77 G HN 0.250 nan 8.290 nan 0.000 0.533 78 Y N 1.320 121.715 120.300 0.157 0.000 2.323 78 Y HA 0.573 5.117 4.550 -0.011 0.000 0.331 78 Y C 0.988 176.974 175.900 0.144 0.000 1.092 78 Y CA -0.236 57.979 58.100 0.191 0.000 1.150 78 Y CB 1.601 40.256 38.460 0.325 0.000 1.200 78 Y HN 0.023 nan 8.280 nan 0.000 0.472 79 T N 4.650 119.388 114.554 0.307 0.000 2.723 79 T HA 0.510 4.853 4.350 -0.011 0.000 0.297 79 T C -0.192 174.657 174.700 0.248 0.000 0.925 79 T CA -0.481 61.749 62.100 0.216 0.000 1.030 79 T CB -0.439 68.530 68.868 0.169 0.000 0.905 79 T HN 0.532 nan 8.240 nan 0.000 0.502 80 V N 0.927 120.970 119.914 0.216 0.000 3.167 80 V HA 0.641 4.754 4.120 -0.011 0.000 0.310 80 V C -0.653 175.576 176.094 0.224 0.000 1.207 80 V CA -1.473 60.970 62.300 0.237 0.000 1.059 80 V CB 1.772 33.760 31.823 0.275 0.000 1.079 80 V HN 0.559 nan 8.190 nan 0.000 0.446 81 I N 2.427 123.154 120.570 0.262 0.000 2.363 81 I HA 0.387 4.550 4.170 -0.011 0.000 0.292 81 I C 1.365 177.625 176.117 0.238 0.000 1.075 81 I CA 0.244 61.725 61.300 0.302 0.000 1.333 81 I CB 0.730 38.935 38.000 0.341 0.000 1.415 81 I HN 0.799 nan 8.210 nan 0.000 0.502 82 R N 3.035 123.668 120.500 0.221 0.000 2.254 82 R HA 0.141 4.474 4.340 -0.011 0.000 0.195 82 R C 0.589 176.999 176.300 0.184 0.000 0.957 82 R CA 0.242 56.437 56.100 0.157 0.000 1.024 82 R CB 0.460 30.819 30.300 0.099 0.000 0.952 82 R HN 0.572 nan 8.270 nan 0.000 0.484 83 S N -0.021 115.809 115.700 0.217 0.000 2.570 83 S HA 0.628 5.092 4.470 -0.011 0.000 0.270 83 S C -1.759 172.916 174.600 0.124 0.000 1.149 83 S CA -0.707 57.603 58.200 0.183 0.000 0.837 83 S CB 1.351 64.659 63.200 0.180 0.000 1.124 83 S HN 0.067 nan 8.310 nan 0.000 0.465 84 L N 2.187 123.457 121.223 0.079 0.000 2.472 84 L HA 0.665 4.998 4.340 -0.011 0.000 0.260 84 L C -0.922 175.920 176.870 -0.047 0.000 0.963 84 L CA -0.553 54.234 54.840 -0.089 0.000 0.829 84 L CB 2.548 44.471 42.059 -0.228 0.000 1.348 84 L HN 0.791 nan 8.230 nan 0.000 0.408 85 T N 0.475 114.885 114.554 -0.241 0.000 2.952 85 T HA 0.670 5.014 4.350 -0.011 0.000 0.305 85 T C -1.412 173.156 174.700 -0.221 0.000 1.064 85 T CA -0.319 61.723 62.100 -0.097 0.000 1.008 85 T CB 0.942 69.753 68.868 -0.094 0.000 1.078 85 T HN 0.207 nan 8.240 nan 0.000 0.459 86 F N 3.291 123.354 119.950 0.189 0.000 2.426 86 F HA 0.579 5.098 4.527 -0.014 0.000 0.348 86 F C 0.606 176.550 175.800 0.241 0.000 1.124 86 F CA -0.983 57.144 58.000 0.211 0.000 1.008 86 F CB 1.895 41.031 39.000 0.227 0.000 1.139 86 F HN 0.242 nan 8.300 nan 0.000 0.452 87 K N 2.390 122.976 120.400 0.310 0.000 2.185 87 K HA 0.504 4.818 4.320 -0.011 0.000 0.269 87 K C -0.457 176.283 176.600 0.233 0.000 0.987 87 K CA -0.115 56.301 56.287 0.215 0.000 0.865 87 K CB 1.883 34.450 32.500 0.111 0.000 1.090 87 K HN 0.657 nan 8.250 nan 0.000 0.450 88 T N 1.425 116.097 114.554 0.196 0.000 2.940 88 T HA 0.154 4.498 4.350 -0.011 0.000 0.288 88 T C 1.176 175.868 174.700 -0.013 0.000 1.045 88 T CA -0.689 61.486 62.100 0.125 0.000 1.018 88 T CB 0.737 69.757 68.868 0.253 0.000 1.151 88 T HN 0.618 nan 8.240 nan 0.000 0.529 89 N N 1.014 119.607 118.700 -0.178 0.000 2.550 89 N HA -0.011 4.723 4.740 -0.011 0.000 0.186 89 N C 0.950 176.389 175.510 -0.118 0.000 1.110 89 N CA 0.789 53.719 53.050 -0.200 0.000 0.912 89 N CB 0.161 38.386 38.487 -0.437 0.000 0.968 89 N HN 0.299 nan 8.380 nan 0.000 0.448 90 K N -0.463 119.891 120.400 -0.077 0.000 2.306 90 K HA 0.144 4.457 4.320 -0.011 0.000 0.200 90 K C 0.597 177.171 176.600 -0.044 0.000 1.083 90 K CA 0.544 56.807 56.287 -0.040 0.000 0.959 90 K CB 0.444 32.941 32.500 -0.005 0.000 0.994 90 K HN 0.520 nan 8.250 nan 0.000 0.492 91 Q N -2.089 117.683 119.800 -0.047 0.000 2.832 91 Q HA 0.371 4.705 4.340 -0.011 0.000 0.322 91 Q C -1.403 174.492 176.000 -0.174 0.000 0.842 91 Q CA -1.056 54.655 55.803 -0.152 0.000 0.780 91 Q CB 1.499 30.069 28.738 -0.280 0.000 1.411 91 Q HN -0.172 nan 8.270 nan 0.000 0.490 92 T N 1.382 115.782 114.554 -0.257 0.000 2.779 92 T HA 0.532 4.876 4.350 -0.011 0.000 0.280 92 T C -1.590 172.951 174.700 -0.265 0.000 0.987 92 T CA -0.331 61.685 62.100 -0.141 0.000 0.966 92 T CB 0.303 69.128 68.868 -0.071 0.000 0.933 92 T HN 0.361 nan 8.240 nan 0.000 0.442 93 Y N 1.950 122.328 120.300 0.130 0.000 2.402 93 Y HA 0.632 5.175 4.550 -0.011 0.000 0.332 93 Y C 0.943 176.878 175.900 0.059 0.000 0.960 93 Y CA -0.240 57.972 58.100 0.187 0.000 1.228 93 Y CB 1.312 39.995 38.460 0.372 0.000 1.120 93 Y HN 1.102 nan 8.280 nan 0.000 0.491 94 G N 3.247 111.870 108.800 -0.294 0.000 2.316 94 G HA2 0.044 3.998 3.960 -0.011 0.000 0.349 94 G HA3 0.044 3.998 3.960 -0.011 0.000 0.349 94 G C -3.100 171.553 174.900 -0.412 0.000 1.274 94 G CA -1.379 43.272 45.100 -0.749 0.000 1.018 94 G HN 0.397 nan 8.290 nan 0.000 0.486 95 P HA 0.623 nan 4.420 nan 0.000 0.276 95 P C -1.479 175.541 177.300 -0.468 0.000 1.244 95 P CA -0.104 62.818 63.100 -0.298 0.000 0.801 95 P CB 0.529 32.164 31.700 -0.109 0.000 1.006 96 Y N -0.638 119.623 120.300 -0.066 0.000 2.462 96 Y HA 0.569 5.111 4.550 -0.012 0.000 0.346 96 Y C 1.121 176.936 175.900 -0.142 0.000 0.976 96 Y CA 0.311 58.229 58.100 -0.303 0.000 1.044 96 Y CB 1.949 40.187 38.460 -0.370 0.000 1.230 96 Y HN 0.938 nan 8.280 nan 0.000 0.455 97 G N 0.077 108.896 108.800 0.032 0.000 2.627 97 G HA2 -0.080 3.874 3.960 -0.011 0.000 0.214 97 G HA3 -0.080 3.874 3.960 -0.011 0.000 0.214 97 G C -1.709 173.254 174.900 0.105 0.000 1.331 97 G CA -0.840 44.382 45.100 0.204 0.000 0.891 97 G HN 0.649 nan 8.290 nan 0.000 0.539 98 V N 1.242 121.205 119.914 0.081 0.000 2.385 98 V HA 0.479 4.593 4.120 -0.011 0.000 0.269 98 V C 1.381 177.412 176.094 -0.105 0.000 1.043 98 V CA 0.572 62.865 62.300 -0.012 0.000 0.906 98 V CB 0.883 32.695 31.823 -0.019 0.000 0.995 98 V HN 1.425 nan 8.190 nan 0.000 0.467 99 T N 1.344 115.749 114.554 -0.249 0.000 3.843 99 T HA 0.298 4.641 4.350 -0.011 0.000 0.227 99 T C 0.054 174.162 174.700 -0.987 0.000 1.043 99 T CA -0.287 61.391 62.100 -0.703 0.000 1.012 99 T CB -1.104 67.426 68.868 -0.563 0.000 1.279 99 T HN 0.671 nan 8.240 nan 0.000 0.730 100 N N 0.190 118.555 118.700 -0.559 0.000 2.258 100 N HA 0.691 5.425 4.740 -0.011 0.000 0.299 100 N C 0.224 175.701 175.510 -0.055 0.000 1.047 100 N CA -0.423 52.442 53.050 -0.308 0.000 0.814 100 N CB 2.058 40.456 38.487 -0.149 0.000 1.413 100 N HN 0.592 nan 8.380 nan 0.000 0.478 101 G N 0.056 108.906 108.800 0.084 0.000 2.295 101 G HA2 -0.145 3.809 3.960 -0.011 0.000 0.195 101 G HA3 -0.145 3.809 3.960 -0.011 0.000 0.195 101 G C -1.222 173.865 174.900 0.311 0.000 1.269 101 G CA -0.896 44.322 45.100 0.195 0.000 1.170 101 G HN 0.437 nan 8.290 nan 0.000 0.511 102 T N 4.388 119.092 114.554 0.251 0.000 2.743 102 T HA 0.617 4.960 4.350 -0.011 0.000 0.293 102 T C -2.098 172.658 174.700 0.093 0.000 0.945 102 T CA -0.396 61.805 62.100 0.169 0.000 1.030 102 T CB 1.799 70.739 68.868 0.120 0.000 0.912 102 T HN 0.558 nan 8.240 nan 0.000 0.483 103 P HA 0.512 nan 4.420 nan 0.000 0.276 103 P C -1.032 176.173 177.300 -0.159 0.000 1.252 103 P CA -0.583 62.188 63.100 -0.548 0.000 0.802 103 P CB 0.666 31.948 31.700 -0.696 0.000 1.035 104 F N -1.869 117.918 119.950 -0.272 0.000 2.654 104 F HA 0.725 5.244 4.527 -0.012 0.000 0.308 104 F C -1.443 174.277 175.800 -0.133 0.000 1.108 104 F CA -1.021 56.889 58.000 -0.150 0.000 0.957 104 F CB 1.415 40.356 39.000 -0.100 0.000 1.309 104 F HN 0.445 nan 8.300 nan 0.000 0.446 105 S N 3.654 119.414 115.700 0.099 0.000 2.533 105 S HA 0.696 5.159 4.470 -0.011 0.000 0.271 105 S C -2.065 172.604 174.600 0.114 0.000 1.143 105 S CA -0.767 57.439 58.200 0.011 0.000 0.891 105 S CB 1.958 65.114 63.200 -0.074 0.000 1.105 105 S HN 1.218 nan 8.310 nan 0.000 0.468 106 L N 2.689 123.981 121.223 0.115 0.000 2.462 106 L HA 0.508 4.842 4.340 -0.011 0.000 0.255 106 L C -2.936 173.987 176.870 0.087 0.000 1.076 106 L CA -1.694 53.209 54.840 0.105 0.000 0.920 106 L CB 1.586 43.727 42.059 0.138 0.000 1.214 106 L HN 0.535 nan 8.230 nan 0.000 0.472 107 P HA 0.419 nan 4.420 nan 0.000 0.282 107 P C -0.777 176.565 177.300 0.070 0.000 1.249 107 P CA -0.244 62.894 63.100 0.063 0.000 0.806 107 P CB 1.633 33.357 31.700 0.041 0.000 0.984 108 I N 1.806 122.429 120.570 0.089 0.000 2.418 108 I HA 0.256 4.419 4.170 -0.011 0.000 0.287 108 I C 1.287 177.456 176.117 0.088 0.000 1.008 108 I CA -0.327 61.025 61.300 0.088 0.000 1.104 108 I CB 2.192 40.260 38.000 0.113 0.000 1.264 108 I HN 0.327 nan 8.210 nan 0.000 0.438 109 E N 3.085 123.324 120.200 0.064 0.000 2.102 109 E HA 0.013 4.356 4.350 -0.011 0.000 0.190 109 E C 0.104 176.739 176.600 0.058 0.000 0.971 109 E CA 0.714 57.149 56.400 0.058 0.000 0.821 109 E CB 0.346 30.069 29.700 0.039 0.000 0.777 109 E HN 0.510 nan 8.360 nan 0.000 0.460 110 N N -0.873 117.853 118.700 0.044 0.000 2.425 110 N HA 0.413 5.147 4.740 -0.011 0.000 0.289 110 N C -1.073 174.448 175.510 0.019 0.000 1.074 110 N CA 0.441 53.507 53.050 0.027 0.000 0.905 110 N CB 2.030 40.526 38.487 0.014 0.000 1.586 110 N HN 0.188 nan 8.380 nan 0.000 0.490 111 G N 0.747 109.548 108.800 0.001 0.000 2.355 111 G HA2 0.221 4.174 3.960 -0.011 0.000 0.619 111 G HA3 0.221 4.174 3.960 -0.011 0.000 0.619 111 G C -2.499 172.408 174.900 0.011 0.000 1.337 111 G CA -0.925 44.177 45.100 0.003 0.000 0.993 111 G HN 0.433 nan 8.290 nan 0.000 0.599 112 L N -0.021 121.218 121.223 0.027 0.000 2.370 112 L HA 0.672 5.006 4.340 -0.011 0.000 0.266 112 L C 0.474 177.405 176.870 0.103 0.000 1.002 112 L CA -1.114 53.765 54.840 0.066 0.000 0.818 112 L CB 1.702 43.788 42.059 0.045 0.000 1.325 112 L HN 0.665 nan 8.230 nan 0.000 0.418 113 I N 2.276 122.934 120.570 0.147 0.000 2.416 113 I HA 0.167 4.331 4.170 -0.011 0.000 0.288 113 I C 0.709 176.920 176.117 0.157 0.000 1.051 113 I CA 0.183 61.556 61.300 0.121 0.000 1.375 113 I CB 1.310 39.396 38.000 0.143 0.000 1.407 113 I HN 0.265 nan 8.210 nan 0.000 0.516 114 V N 5.640 125.636 119.914 0.136 0.000 3.330 114 V HA 0.501 4.615 4.120 -0.011 0.000 0.309 114 V C 0.327 176.507 176.094 0.143 0.000 1.481 114 V CA 0.381 62.786 62.300 0.175 0.000 1.068 114 V CB 0.593 32.481 31.823 0.110 0.000 0.935 114 V HN 0.929 nan 8.190 nan 0.000 0.453 115 G N -0.486 108.395 108.800 0.136 0.000 2.387 115 G HA2 0.502 4.455 3.960 -0.011 0.000 0.294 115 G HA3 0.502 4.455 3.960 -0.011 0.000 0.294 115 G C -1.902 173.090 174.900 0.153 0.000 1.509 115 G CA -0.453 44.701 45.100 0.090 0.000 0.806 115 G HN -0.068 nan 8.290 nan 0.000 0.546 116 F N 0.123 120.361 119.950 0.481 0.000 2.599 116 F HA 0.789 5.315 4.527 -0.001 0.000 0.311 116 F C 0.260 176.319 175.800 0.431 0.000 1.076 116 F CA -0.642 57.674 58.000 0.526 0.000 0.937 116 F CB 3.130 42.460 39.000 0.551 0.000 1.282 116 F HN 0.750 nan 8.300 nan 0.000 0.460 117 K N 0.496 121.134 120.400 0.396 0.000 2.555 117 K HA 0.985 5.298 4.320 -0.011 0.000 0.279 117 K C -0.760 175.477 176.600 -0.605 0.000 0.986 117 K CA -0.945 55.211 56.287 -0.220 0.000 0.880 117 K CB 2.449 34.973 32.500 0.041 0.000 1.474 117 K HN 0.922 nan 8.250 nan 0.000 0.433 118 G N -0.253 107.819 108.800 -1.214 0.000 2.404 118 G HA2 0.362 4.315 3.960 -0.011 0.000 0.253 118 G HA3 0.362 4.315 3.960 -0.011 0.000 0.253 118 G C -1.653 172.760 174.900 -0.812 0.000 1.253 118 G CA -0.202 44.464 45.100 -0.723 0.000 0.917 118 G HN 0.980 nan 8.290 nan 0.000 0.480 119 S N -0.912 114.386 115.700 -0.671 0.000 2.546 119 S HA 0.772 5.236 4.470 -0.011 0.000 0.272 119 S C -1.378 173.088 174.600 -0.223 0.000 1.140 119 S CA -0.639 57.285 58.200 -0.461 0.000 0.920 119 S CB 1.184 63.858 63.200 -0.877 0.000 1.083 119 S HN 0.871 nan 8.310 nan 0.000 0.476 120 I N 3.826 124.330 120.570 -0.109 0.000 2.533 120 I HA 0.570 4.734 4.170 -0.011 0.000 0.290 120 I C 0.784 176.591 176.117 -0.516 0.000 1.056 120 I CA -0.690 60.486 61.300 -0.206 0.000 1.057 120 I CB 2.134 40.060 38.000 -0.124 0.000 1.240 120 I HN 0.821 nan 8.210 nan 0.000 0.423 121 G N 3.152 111.490 108.800 -0.769 0.000 2.851 121 G HA2 0.095 4.048 3.960 -0.011 0.000 0.208 121 G HA3 0.095 4.048 3.960 -0.011 0.000 0.208 121 G C 0.332 174.375 174.900 -1.429 0.000 1.894 121 G CA 0.387 44.468 45.100 -1.698 0.000 0.732 121 G HN 0.427 nan 8.290 nan 0.000 0.802 122 Y N -0.480 119.272 120.300 -0.914 0.000 2.286 122 Y HA 0.257 4.800 4.550 -0.011 0.000 0.293 122 Y C 0.944 176.295 175.900 -0.915 0.000 1.124 122 Y CA -0.116 57.409 58.100 -0.959 0.000 1.178 122 Y CB 0.186 37.707 38.460 -1.565 0.000 1.010 122 Y HN 0.166 nan 8.280 nan 0.000 0.536 123 W N -1.468 119.872 121.300 0.066 0.000 3.017 123 W HA 0.389 5.042 4.660 -0.012 0.000 0.341 123 W C -0.998 175.492 176.519 -0.048 0.000 1.180 123 W CA -1.831 55.554 57.345 0.067 0.000 1.097 123 W CB 0.716 30.279 29.460 0.172 0.000 1.468 123 W HN -0.453 nan 8.180 nan 0.000 0.584 124 L N 2.889 124.246 121.223 0.223 0.000 2.597 124 L HA 0.020 4.354 4.340 -0.011 0.000 0.271 124 L C 1.042 177.999 176.870 0.146 0.000 1.157 124 L CA 1.018 55.926 54.840 0.114 0.000 0.928 124 L CB -0.173 41.949 42.059 0.104 0.000 1.216 124 L HN 0.247 nan 8.230 nan 0.000 0.481 125 D N 4.376 124.784 120.400 0.014 0.000 2.103 125 D HA -0.051 4.582 4.640 -0.011 0.000 0.199 125 D C -0.410 176.003 176.300 0.189 0.000 0.978 125 D CA 1.780 55.808 54.000 0.046 0.000 0.829 125 D CB 0.099 40.815 40.800 -0.141 0.000 0.981 125 D HN 0.615 nan 8.370 nan 0.000 0.464 126 Y N -1.532 118.869 120.300 0.168 0.000 2.732 126 Y HA 0.447 4.989 4.550 -0.012 0.000 0.342 126 Y C -1.598 174.454 175.900 0.253 0.000 1.203 126 Y CA -2.188 56.010 58.100 0.164 0.000 1.092 126 Y CB 0.248 38.720 38.460 0.020 0.000 1.345 126 Y HN -0.133 nan 8.280 nan 0.000 0.458 127 F N -0.967 119.110 119.950 0.211 0.000 2.668 127 F HA 0.936 5.456 4.527 -0.012 0.000 0.309 127 F C -1.346 174.512 175.800 0.097 0.000 1.117 127 F CA -1.298 56.788 58.000 0.144 0.000 0.951 127 F CB 1.710 40.832 39.000 0.205 0.000 1.323 127 F HN 0.579 nan 8.300 nan 0.000 0.451 128 S N 1.266 117.021 115.700 0.092 0.000 2.632 128 S HA 0.842 5.306 4.470 -0.011 0.000 0.289 128 S C -1.100 173.550 174.600 0.084 0.000 1.115 128 S CA -0.780 57.368 58.200 -0.086 0.000 0.889 128 S CB 1.960 65.093 63.200 -0.113 0.000 1.116 128 S HN 0.615 nan 8.310 nan 0.000 0.486 129 I N 1.402 121.943 120.570 -0.047 0.000 2.608 129 I HA 0.406 4.570 4.170 -0.011 0.000 0.295 129 I C -1.487 174.587 176.117 -0.070 0.000 1.049 129 I CA -0.747 60.523 61.300 -0.051 0.000 1.063 129 I CB 1.547 39.511 38.000 -0.060 0.000 1.248 129 I HN 0.539 nan 8.210 nan 0.000 0.424 130 Y N 5.326 125.547 120.300 -0.132 0.000 2.308 130 Y HA 0.551 5.087 4.550 -0.024 0.000 0.329 130 Y C -0.101 175.760 175.900 -0.065 0.000 1.111 130 Y CA -0.236 57.816 58.100 -0.080 0.000 1.179 130 Y CB 1.069 39.491 38.460 -0.063 0.000 1.201 130 Y HN 0.245 nan 8.280 nan 0.000 0.483 131 L N 2.347 123.611 121.223 0.068 0.000 2.341 131 L HA 0.770 5.103 4.340 -0.011 0.000 0.267 131 L C -0.244 176.656 176.870 0.048 0.000 1.009 131 L CA -0.689 54.180 54.840 0.048 0.000 0.819 131 L CB 2.178 44.243 42.059 0.011 0.000 1.323 131 L HN 0.627 nan 8.230 nan 0.000 0.425 132 S N 0.927 116.653 115.700 0.042 0.000 2.595 132 S HA 0.601 5.064 4.470 -0.011 0.000 0.270 132 S C -1.191 173.418 174.600 0.016 0.000 1.145 132 S CA -0.604 57.613 58.200 0.028 0.000 0.825 132 S CB 1.168 64.389 63.200 0.035 0.000 1.107 132 S HN 0.461 nan 8.310 nan 0.000 0.461 133 L N 0.000 121.225 121.223 0.004 0.000 2.949 133 L HA 0.000 4.333 4.340 -0.011 0.000 0.249 133 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 133 L CB 0.000 42.053 42.059 -0.011 0.000 0.961 133 L HN 0.000 nan 8.230 nan 0.000 0.502