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 1blb_1_D DATA FIRST_RESID -4 DATA SEQUENCE QPLNXPKIII FEQENFQGHS HELNGPCPNL KETVEKAGSV LVQAGPWVGY DATA SEQUENCE EQANCKGEQF VFEKGEYPRW DSWTSRTDSL SSLRPIKVDS QEHKITLYEN DATA SEQUENCE PNFTGKKMEV IDDVPSFHAX HGYEKVSSVR VQSGTWVGYQ YPGYRGLQYL DATA SEQUENCE LEKGDYKDSG DFGAPQPQVQ SVRRIRDMQW XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX DXXXXXXXXX XXQXXXXXXX XXGXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXSR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -4 Q HA 0.000 nan 4.340 nan 0.000 0.214 -4 Q C 0.000 175.984 176.000 -0.027 0.000 1.003 -4 Q CA 0.000 55.779 55.803 -0.039 0.000 1.022 -4 Q CB 0.000 28.696 28.738 -0.071 0.000 1.108 -3 P HA -0.077 nan 4.420 nan 0.000 0.258 -3 P C 0.618 177.916 177.300 -0.003 0.000 1.172 -3 P CA 0.086 63.177 63.100 -0.014 0.000 0.762 -3 P CB 0.433 32.121 31.700 -0.019 0.000 0.764 -2 L N 4.108 125.338 121.223 0.013 0.000 2.082 -2 L HA -0.334 4.010 4.340 0.007 0.000 0.223 -2 L C 0.518 177.415 176.870 0.044 0.000 1.086 -2 L CA 1.723 56.584 54.840 0.035 0.000 0.793 -2 L CB -1.535 40.543 42.059 0.032 0.000 0.896 -2 L HN 0.314 nan 8.230 nan 0.000 0.441 2 K N 2.507 123.155 120.400 0.414 0.000 2.535 2 K HA 0.766 5.090 4.320 0.007 0.000 0.250 2 K C -1.820 174.922 176.600 0.238 0.000 0.948 2 K CA -0.837 55.641 56.287 0.318 0.000 0.796 2 K CB 2.086 34.674 32.500 0.147 0.000 1.216 2 K HN 0.503 nan 8.250 nan 0.000 0.432 3 I N 5.978 126.504 120.570 -0.074 0.000 2.529 3 I HA 0.336 4.511 4.170 0.007 0.000 0.284 3 I C -1.276 174.631 176.117 -0.351 0.000 1.088 3 I CA -0.822 60.200 61.300 -0.463 0.000 1.062 3 I CB 1.058 38.175 38.000 -1.471 0.000 1.218 3 I HN 0.605 nan 8.210 nan 0.000 0.442 4 I N 8.404 128.859 120.570 -0.193 0.000 2.352 4 I HA 0.278 4.452 4.170 0.007 0.000 0.290 4 I C 0.046 176.127 176.117 -0.058 0.000 1.036 4 I CA -0.305 60.919 61.300 -0.127 0.000 1.336 4 I CB 1.253 39.230 38.000 -0.038 0.000 1.407 4 I HN 0.552 nan 8.210 nan 0.000 0.497 5 I N 6.299 126.804 120.570 -0.109 0.000 2.388 5 I HA 0.372 4.546 4.170 0.007 0.000 0.281 5 I C -0.914 175.193 176.117 -0.017 0.000 1.046 5 I CA -0.361 60.923 61.300 -0.026 0.000 1.187 5 I CB 0.287 38.204 38.000 -0.138 0.000 1.351 5 I HN 0.131 nan 8.210 nan 0.000 0.472 6 F N 5.606 125.501 119.950 -0.091 0.000 2.484 6 F HA 0.267 4.798 4.527 0.007 0.000 0.360 6 F C 1.469 177.164 175.800 -0.174 0.000 1.101 6 F CA -0.134 57.791 58.000 -0.125 0.000 1.251 6 F CB 0.536 39.560 39.000 0.040 0.000 1.132 6 F HN 0.587 nan 8.300 nan 0.000 0.570 7 E N 0.619 120.688 120.200 -0.219 0.000 2.005 7 E HA -0.154 4.201 4.350 0.007 0.000 0.191 7 E C 0.406 176.847 176.600 -0.266 0.000 0.987 7 E CA 0.667 56.896 56.400 -0.286 0.000 0.814 7 E CB -0.076 29.372 29.700 -0.421 0.000 0.772 7 E HN 0.482 nan 8.360 nan 0.000 0.453 8 Q N 1.885 121.368 119.800 -0.528 0.000 2.274 8 Q HA -0.034 4.310 4.340 0.007 0.000 0.280 8 Q C -0.652 175.316 176.000 -0.053 0.000 1.047 8 Q CA 0.355 56.020 55.803 -0.229 0.000 0.907 8 Q CB 0.529 29.178 28.738 -0.150 0.000 1.171 8 Q HN 0.080 nan 8.270 nan 0.000 0.381 9 E N 3.611 123.793 120.200 -0.031 0.000 2.739 9 E HA -0.363 3.991 4.350 0.007 0.000 0.278 9 E C -0.575 175.976 176.600 -0.082 0.000 0.978 9 E CA 0.822 57.203 56.400 -0.032 0.000 0.978 9 E CB 0.151 29.822 29.700 -0.048 0.000 0.982 9 E HN 0.824 nan 8.360 nan 0.000 0.469 10 N N 3.253 121.837 118.700 -0.194 0.000 2.681 10 N HA -0.239 4.505 4.740 0.007 0.000 0.259 10 N C -0.618 174.670 175.510 -0.369 0.000 1.066 10 N CA 0.705 53.500 53.050 -0.426 0.000 0.717 10 N CB -1.037 37.313 38.487 -0.228 0.000 0.885 10 N HN 0.600 nan 8.380 nan 0.000 0.547 11 F N -3.034 116.723 119.950 -0.323 0.000 3.059 11 F HA -0.301 4.231 4.527 0.007 0.000 0.290 11 F C 1.079 176.808 175.800 -0.118 0.000 0.786 11 F CA 1.274 58.804 58.000 -0.782 0.000 1.060 11 F CB -2.025 36.407 39.000 -0.947 0.000 1.327 11 F HN 0.460 nan 8.300 nan 0.000 0.409 12 Q N 0.356 120.261 119.800 0.175 0.000 2.313 12 Q HA 0.469 4.814 4.340 0.007 0.000 0.266 12 Q C 1.324 177.490 176.000 0.277 0.000 0.989 12 Q CA 1.154 57.087 55.803 0.217 0.000 0.890 12 Q CB 0.789 29.603 28.738 0.125 0.000 1.200 12 Q HN 0.475 nan 8.270 nan 0.000 0.396 13 G N 2.487 111.513 108.800 0.377 0.000 2.686 13 G HA2 -0.385 3.580 3.960 0.007 0.000 0.329 13 G HA3 -0.385 3.580 3.960 0.007 0.000 0.329 13 G C -0.303 174.865 174.900 0.447 0.000 1.187 13 G CA 0.524 45.936 45.100 0.520 0.000 0.965 13 G HN 0.936 nan 8.290 nan 0.000 0.549 14 H N 2.255 121.300 119.070 -0.041 0.000 5.256 14 H HA 0.409 4.969 4.556 0.007 0.000 0.149 14 H C 1.397 176.458 175.328 -0.444 0.000 0.848 14 H CA 0.231 56.176 56.048 -0.172 0.000 1.345 14 H CB -1.799 27.886 29.762 -0.129 0.000 1.527 14 H HN 0.828 nan 8.280 nan 0.000 0.969 15 S N 0.927 116.356 115.700 -0.450 0.000 2.579 15 S HA 0.157 4.631 4.470 0.007 0.000 0.275 15 S C -0.181 174.140 174.600 -0.465 0.000 1.345 15 S CA -0.528 57.159 58.200 -0.855 0.000 1.031 15 S CB 0.906 63.220 63.200 -1.477 0.000 0.892 15 S HN 0.782 nan 8.310 nan 0.000 0.529 16 H N 0.125 118.975 119.070 -0.368 0.000 2.840 16 H HA 0.367 4.927 4.556 0.007 0.000 0.340 16 H C -0.539 174.664 175.328 -0.209 0.000 1.004 16 H CA -0.697 55.221 56.048 -0.218 0.000 1.288 16 H CB 1.441 31.113 29.762 -0.150 0.000 1.607 16 H HN 0.841 nan 8.280 nan 0.000 0.522 17 E N 2.467 122.653 120.200 -0.024 0.000 2.349 17 E HA 0.422 4.777 4.350 0.007 0.000 0.262 17 E C -1.329 175.239 176.600 -0.053 0.000 1.088 17 E CA -0.737 55.629 56.400 -0.056 0.000 0.899 17 E CB 1.069 30.747 29.700 -0.036 0.000 1.044 17 E HN 0.317 nan 8.360 nan 0.000 0.420 18 L N 2.638 123.833 121.223 -0.046 0.000 2.545 18 L HA 0.350 4.694 4.340 0.007 0.000 0.258 18 L C -1.539 175.460 176.870 0.216 0.000 0.942 18 L CA -0.099 54.751 54.840 0.016 0.000 0.855 18 L CB 2.026 44.026 42.059 -0.099 0.000 1.374 18 L HN 0.636 nan 8.230 nan 0.000 0.411 19 N N 2.059 120.928 118.700 0.282 0.000 2.167 19 N HA 0.608 5.353 4.740 0.007 0.000 0.234 19 N C -0.219 175.387 175.510 0.160 0.000 1.312 19 N CA 0.230 53.444 53.050 0.273 0.000 0.861 19 N CB 1.633 40.191 38.487 0.118 0.000 1.217 19 N HN 0.803 nan 8.380 nan 0.000 0.504 20 G N -0.102 108.832 108.800 0.224 0.000 2.619 20 G HA2 0.450 4.414 3.960 0.007 0.000 0.305 20 G HA3 0.450 4.414 3.960 0.007 0.000 0.305 20 G C -3.166 171.794 174.900 0.100 0.000 1.330 20 G CA -0.974 44.144 45.100 0.030 0.000 0.789 20 G HN -0.241 nan 8.290 nan 0.000 0.487 21 P HA 0.386 nan 4.420 nan 0.000 0.271 21 P C -0.558 176.799 177.300 0.094 0.000 1.216 21 P CA -0.219 62.926 63.100 0.075 0.000 0.776 21 P CB 1.247 32.965 31.700 0.029 0.000 0.881 22 C N 5.716 125.086 119.300 0.116 0.000 2.654 22 C HA 0.419 4.883 4.460 0.007 0.000 0.315 22 C C -1.833 173.203 174.990 0.076 0.000 1.054 22 C CA -2.167 56.900 59.018 0.081 0.000 1.419 22 C CB 0.352 28.134 27.740 0.071 0.000 1.889 22 C HN 0.481 nan 8.230 nan 0.000 0.447 23 P HA 0.036 nan 4.420 nan 0.000 0.236 23 P C -0.320 177.008 177.300 0.046 0.000 1.172 23 P CA 1.186 64.313 63.100 0.044 0.000 0.759 23 P CB -0.140 31.573 31.700 0.021 0.000 0.843 24 N N -0.885 117.843 118.700 0.046 0.000 3.466 24 N HA 0.052 4.796 4.740 0.007 0.000 0.217 24 N C 0.091 175.624 175.510 0.038 0.000 1.265 24 N CA -0.151 52.926 53.050 0.046 0.000 0.887 24 N CB 0.021 38.532 38.487 0.039 0.000 1.626 24 N HN -0.236 nan 8.380 nan 0.000 0.700 25 L N 1.299 122.552 121.223 0.049 0.000 2.418 25 L HA 0.136 4.480 4.340 0.007 0.000 0.218 25 L C 1.683 178.582 176.870 0.048 0.000 1.125 25 L CA 0.383 55.246 54.840 0.039 0.000 0.835 25 L CB -0.077 42.014 42.059 0.052 0.000 0.953 25 L HN 0.227 nan 8.230 nan 0.000 0.454 26 K N 0.431 120.865 120.400 0.057 0.000 2.217 26 K HA -0.079 4.246 4.320 0.007 0.000 0.202 26 K C 2.001 178.625 176.600 0.040 0.000 1.051 26 K CA 0.858 57.180 56.287 0.058 0.000 0.952 26 K CB -0.077 32.461 32.500 0.062 0.000 0.736 26 K HN 0.250 nan 8.250 nan 0.000 0.453 27 E N -0.081 120.136 120.200 0.028 0.000 2.106 27 E HA -0.089 4.265 4.350 0.007 0.000 0.192 27 E C 1.673 178.275 176.600 0.003 0.000 0.984 27 E CA 1.269 57.678 56.400 0.015 0.000 0.806 27 E CB -0.391 29.316 29.700 0.011 0.000 0.750 27 E HN 0.320 nan 8.360 nan 0.000 0.458 28 T N 1.168 115.717 114.554 -0.008 0.000 2.634 28 T HA 0.068 4.422 4.350 0.007 0.000 0.243 28 T C 0.669 175.355 174.700 -0.024 0.000 1.121 28 T CA 1.087 63.160 62.100 -0.045 0.000 1.315 28 T CB -0.543 68.267 68.868 -0.096 0.000 0.944 28 T HN 0.136 nan 8.240 nan 0.000 0.402 29 V N 1.286 121.282 119.914 0.135 0.000 3.411 29 V HA -0.099 4.025 4.120 0.007 0.000 0.484 29 V C 0.680 176.862 176.094 0.148 0.000 0.682 29 V CA 0.495 62.946 62.300 0.252 0.000 2.023 29 V CB -1.771 30.213 31.823 0.268 0.000 2.468 29 V HN 0.711 nan 8.190 nan 0.000 0.502 30 E N 3.104 123.387 120.200 0.140 0.000 2.201 30 E HA 0.221 4.576 4.350 0.007 0.000 0.193 30 E C 0.716 177.370 176.600 0.090 0.000 0.957 30 E CA 1.396 57.856 56.400 0.100 0.000 0.858 30 E CB 0.380 30.135 29.700 0.091 0.000 0.816 30 E HN 0.851 nan 8.360 nan 0.000 0.475 31 K N -0.289 120.160 120.400 0.083 0.000 2.482 31 K HA 0.640 4.964 4.320 0.007 0.000 0.251 31 K C -1.577 175.071 176.600 0.079 0.000 0.936 31 K CA -0.449 55.883 56.287 0.075 0.000 0.791 31 K CB 1.897 34.422 32.500 0.043 0.000 1.213 31 K HN 0.015 nan 8.250 nan 0.000 0.428 32 A N 3.555 126.461 122.820 0.142 0.000 2.666 32 A HA 0.381 4.705 4.320 0.007 0.000 0.312 32 A C 0.957 178.698 177.584 0.261 0.000 1.471 32 A CA 0.156 52.304 52.037 0.186 0.000 1.134 32 A CB -0.340 18.816 19.000 0.259 0.000 1.129 32 A HN 0.942 nan 8.150 nan 0.000 0.539 33 G N 1.573 110.472 108.800 0.166 0.000 2.414 33 G HA2 0.173 4.137 3.960 0.007 0.000 0.215 33 G HA3 0.173 4.137 3.960 0.007 0.000 0.215 33 G C 0.662 175.715 174.900 0.256 0.000 1.188 33 G CA 1.219 46.401 45.100 0.136 0.000 0.783 33 G HN 1.300 nan 8.290 nan 0.000 0.537 34 S N -1.891 114.011 115.700 0.336 0.000 2.537 34 S HA 0.616 5.091 4.470 0.007 0.000 0.270 34 S C -1.455 173.385 174.600 0.400 0.000 1.142 34 S CA -0.818 57.642 58.200 0.434 0.000 0.870 34 S CB 2.550 65.859 63.200 0.182 0.000 1.112 34 S HN 0.223 nan 8.310 nan 0.000 0.466 35 V N 2.627 122.722 119.914 0.301 0.000 2.604 35 V HA 0.590 4.714 4.120 0.007 0.000 0.305 35 V C -0.727 175.446 176.094 0.131 0.000 1.043 35 V CA -0.739 61.560 62.300 -0.002 0.000 0.888 35 V CB 1.729 33.240 31.823 -0.521 0.000 0.995 35 V HN 0.910 nan 8.190 nan 0.000 0.429 36 L N 5.635 126.879 121.223 0.035 0.000 2.346 36 L HA 0.699 5.044 4.340 0.007 0.000 0.276 36 L C -1.054 175.787 176.870 -0.048 0.000 1.006 36 L CA -0.651 54.202 54.840 0.022 0.000 0.817 36 L CB 2.098 44.075 42.059 -0.138 0.000 1.272 36 L HN 0.507 nan 8.230 nan 0.000 0.421 37 V N 3.824 123.767 119.914 0.048 0.000 2.313 37 V HA 0.279 4.403 4.120 0.007 0.000 0.278 37 V C 0.433 176.578 176.094 0.085 0.000 1.017 37 V CA -0.499 61.817 62.300 0.026 0.000 0.823 37 V CB 1.084 32.983 31.823 0.126 0.000 1.010 37 V HN 0.847 nan 8.190 nan 0.000 0.443 38 Q N 2.953 122.794 119.800 0.068 0.000 2.269 38 Q HA 0.466 4.811 4.340 0.007 0.000 0.201 38 Q C 0.718 176.788 176.000 0.117 0.000 0.946 38 Q CA 1.196 57.046 55.803 0.079 0.000 0.877 38 Q CB 0.598 29.369 28.738 0.056 0.000 0.963 38 Q HN 1.035 nan 8.270 nan 0.000 0.472 39 A N -1.493 121.437 122.820 0.184 0.000 2.530 39 A HA 0.670 4.994 4.320 0.007 0.000 0.297 39 A C -0.285 177.457 177.584 0.264 0.000 1.059 39 A CA -0.173 51.970 52.037 0.177 0.000 0.782 39 A CB 0.845 19.918 19.000 0.120 0.000 1.301 39 A HN 0.213 nan 8.150 nan 0.000 0.394 40 G N 1.315 110.223 108.800 0.180 0.000 2.704 40 G HA2 0.714 4.679 3.960 0.007 0.000 0.118 40 G HA3 0.714 4.679 3.960 0.007 0.000 0.118 40 G C -3.014 171.912 174.900 0.044 0.000 1.197 40 G CA -0.017 45.128 45.100 0.075 0.000 1.152 40 G HN 0.746 nan 8.290 nan 0.000 0.571 41 P HA 0.433 nan 4.420 nan 0.000 0.270 41 P C -1.467 175.868 177.300 0.059 0.000 1.223 41 P CA 0.011 63.202 63.100 0.152 0.000 0.785 41 P CB 0.572 32.339 31.700 0.111 0.000 0.923 42 W N 0.094 121.410 121.300 0.026 0.000 2.736 42 W HA 0.477 5.141 4.660 0.007 0.000 0.335 42 W C -1.059 175.474 176.519 0.023 0.000 1.059 42 W CA -0.485 56.843 57.345 -0.028 0.000 1.226 42 W CB 1.398 30.774 29.460 -0.140 0.000 1.416 42 W HN 0.003 nan 8.180 nan 0.000 0.505 43 V N 3.208 123.214 119.914 0.154 0.000 2.427 43 V HA 0.779 4.904 4.120 0.007 0.000 0.286 43 V C 0.559 176.537 176.094 -0.193 0.000 1.034 43 V CA -0.653 61.627 62.300 -0.032 0.000 0.893 43 V CB 0.743 32.456 31.823 -0.183 0.000 0.982 43 V HN 0.689 nan 8.190 nan 0.000 0.452 44 G N 2.751 111.463 108.800 -0.147 0.000 2.511 44 G HA2 0.664 4.628 3.960 0.007 0.000 0.316 44 G HA3 0.664 4.628 3.960 0.007 0.000 0.316 44 G C -1.731 172.699 174.900 -0.783 0.000 1.210 44 G CA -0.299 44.707 45.100 -0.157 0.000 0.969 44 G HN 0.463 nan 8.290 nan 0.000 0.492 45 Y N -2.059 118.122 120.300 -0.198 0.000 2.597 45 Y HA 0.352 4.906 4.550 0.007 0.000 0.340 45 Y C 0.977 176.841 175.900 -0.060 0.000 1.097 45 Y CA -0.852 57.039 58.100 -0.349 0.000 1.037 45 Y CB 2.409 40.784 38.460 -0.141 0.000 1.305 45 Y HN 0.692 nan 8.280 nan 0.000 0.463 46 E N 0.919 121.234 120.200 0.191 0.000 2.051 46 E HA -0.043 4.312 4.350 0.007 0.000 0.189 46 E C -0.359 176.406 176.600 0.275 0.000 0.979 46 E CA 0.942 57.587 56.400 0.409 0.000 0.803 46 E CB 0.298 30.220 29.700 0.370 0.000 0.761 46 E HN 0.611 nan 8.360 nan 0.000 0.451 47 Q N -0.030 119.875 119.800 0.174 0.000 2.340 47 Q HA 0.647 4.991 4.340 0.007 0.000 0.268 47 Q C -0.704 175.337 176.000 0.069 0.000 1.031 47 Q CA -0.790 55.079 55.803 0.110 0.000 0.804 47 Q CB 1.919 30.699 28.738 0.071 0.000 1.286 47 Q HN 0.136 nan 8.270 nan 0.000 0.448 48 A N 2.936 125.799 122.820 0.071 0.000 2.567 48 A HA -0.035 4.289 4.320 0.007 0.000 0.236 48 A C 0.608 178.188 177.584 -0.006 0.000 1.088 48 A CA 0.622 52.687 52.037 0.048 0.000 0.776 48 A CB -0.240 18.788 19.000 0.048 0.000 1.033 48 A HN 1.087 nan 8.150 nan 0.000 0.513 49 N N -1.866 116.822 118.700 -0.020 0.000 2.818 49 N HA -0.191 4.553 4.740 0.007 0.000 0.250 49 N C -0.073 175.338 175.510 -0.164 0.000 1.108 49 N CA 0.982 53.995 53.050 -0.061 0.000 0.745 49 N CB -2.108 36.347 38.487 -0.053 0.000 1.104 49 N HN 1.322 nan 8.380 nan 0.000 0.557 50 C N 0.014 119.193 119.300 -0.202 0.000 2.527 50 C HA -0.195 4.269 4.460 0.007 0.000 0.230 50 C C 0.418 174.901 174.990 -0.844 0.000 1.222 50 C CA 0.621 59.230 59.018 -0.681 0.000 2.667 50 C CB -1.833 25.632 27.740 -0.458 0.000 1.625 50 C HN 0.234 nan 8.230 nan 0.000 0.361 51 K N 0.862 120.917 120.400 -0.575 0.000 2.546 51 K HA 0.710 5.034 4.320 0.007 0.000 0.264 51 K C 0.197 176.726 176.600 -0.118 0.000 0.937 51 K CA 0.108 56.213 56.287 -0.303 0.000 0.833 51 K CB 2.339 34.747 32.500 -0.153 0.000 1.378 51 K HN 1.394 nan 8.250 nan 0.000 0.432 52 G N 1.278 110.057 108.800 -0.034 0.000 2.466 52 G HA2 -0.170 3.794 3.960 0.007 0.000 0.316 52 G HA3 -0.170 3.794 3.960 0.007 0.000 0.316 52 G C -1.122 173.839 174.900 0.103 0.000 1.270 52 G CA -0.876 44.262 45.100 0.064 0.000 0.982 52 G HN 0.574 nan 8.290 nan 0.000 0.506 53 E N 0.717 121.015 120.200 0.163 0.000 2.452 53 E HA 0.252 4.606 4.350 0.007 0.000 0.261 53 E C 0.607 177.133 176.600 -0.124 0.000 0.987 53 E CA 0.515 57.033 56.400 0.197 0.000 0.926 53 E CB 0.213 30.211 29.700 0.497 0.000 0.934 53 E HN 0.450 nan 8.360 nan 0.000 0.452 54 Q N 2.473 122.188 119.800 -0.142 0.000 2.226 54 Q HA 0.525 4.870 4.340 0.007 0.000 0.256 54 Q C -1.063 174.673 176.000 -0.440 0.000 0.962 54 Q CA -0.619 54.912 55.803 -0.453 0.000 0.887 54 Q CB 1.202 29.874 28.738 -0.109 0.000 1.282 54 Q HN 0.332 nan 8.270 nan 0.000 0.449 55 F N -1.162 118.760 119.950 -0.047 0.000 2.831 55 F HA 0.308 4.839 4.527 0.007 0.000 0.346 55 F C -0.758 174.934 175.800 -0.181 0.000 1.224 55 F CA -1.337 56.612 58.000 -0.085 0.000 1.048 55 F CB 0.389 39.358 39.000 -0.051 0.000 1.339 55 F HN 0.141 nan 8.300 nan 0.000 0.514 56 V N 2.897 122.808 119.914 -0.005 0.000 2.485 56 V HA 0.062 4.186 4.120 0.007 0.000 0.287 56 V C -0.251 175.812 176.094 -0.052 0.000 1.022 56 V CA 0.140 62.451 62.300 0.019 0.000 1.067 56 V CB -0.516 31.333 31.823 0.043 0.000 0.967 56 V HN 0.469 nan 8.190 nan 0.000 0.479 57 F N 3.540 123.503 119.950 0.022 0.000 2.404 57 F HA 0.471 5.002 4.527 0.007 0.000 0.354 57 F C 0.817 176.702 175.800 0.141 0.000 1.122 57 F CA -0.542 57.447 58.000 -0.018 0.000 1.080 57 F CB 0.864 39.712 39.000 -0.255 0.000 1.131 57 F HN 0.533 nan 8.300 nan 0.000 0.471 58 E N 1.627 122.054 120.200 0.377 0.000 2.232 58 E HA 0.223 4.577 4.350 0.007 0.000 0.265 58 E C -0.557 176.235 176.600 0.320 0.000 1.001 58 E CA -1.313 55.258 56.400 0.286 0.000 0.870 58 E CB 1.469 31.286 29.700 0.196 0.000 1.175 58 E HN 0.347 nan 8.360 nan 0.000 0.407 59 K N 1.200 121.738 120.400 0.232 0.000 2.395 59 K HA 0.166 4.490 4.320 0.007 0.000 0.283 59 K C -0.481 176.235 176.600 0.194 0.000 1.068 59 K CA 0.357 56.770 56.287 0.209 0.000 1.039 59 K CB -0.383 32.206 32.500 0.148 0.000 0.924 59 K HN 0.689 nan 8.250 nan 0.000 0.468 60 G N 2.876 111.824 108.800 0.246 0.000 2.430 60 G HA2 0.087 4.051 3.960 0.007 0.000 0.300 60 G HA3 0.087 4.051 3.960 0.007 0.000 0.300 60 G C -1.704 173.344 174.900 0.247 0.000 1.330 60 G CA -0.815 44.385 45.100 0.166 0.000 0.813 60 G HN 0.609 nan 8.290 nan 0.000 0.487 61 E N -0.914 119.384 120.200 0.163 0.000 2.204 61 E HA 0.592 4.946 4.350 0.007 0.000 0.276 61 E C -1.679 175.119 176.600 0.330 0.000 0.974 61 E CA -0.804 55.797 56.400 0.336 0.000 0.815 61 E CB 2.073 31.985 29.700 0.353 0.000 1.119 61 E HN 0.373 nan 8.360 nan 0.000 0.393 62 Y N 2.375 122.894 120.300 0.365 0.000 2.628 62 Y HA 0.250 4.804 4.550 0.007 0.000 0.354 62 Y C -2.009 174.023 175.900 0.221 0.000 1.061 62 Y CA -2.228 56.049 58.100 0.295 0.000 1.251 62 Y CB 1.663 40.365 38.460 0.403 0.000 1.098 62 Y HN 0.531 nan 8.280 nan 0.000 0.626 63 P HA -0.198 nan 4.420 nan 0.000 0.218 63 P C -0.399 176.868 177.300 -0.054 0.000 1.154 63 P CA 1.858 64.811 63.100 -0.245 0.000 0.872 63 P CB 0.271 31.757 31.700 -0.356 0.000 0.790 64 R N -3.555 116.968 120.500 0.039 0.000 2.692 64 R HA 0.181 4.525 4.340 0.007 0.000 0.269 64 R C 0.820 176.885 176.300 -0.392 0.000 1.030 64 R CA -0.940 55.151 56.100 -0.015 0.000 0.882 64 R CB -0.335 29.990 30.300 0.041 0.000 1.250 64 R HN -0.058 nan 8.270 nan 0.000 0.465 65 W N 2.903 123.713 121.300 -0.817 0.000 2.231 65 W HA -0.366 4.299 4.660 0.007 0.000 0.315 65 W C 0.579 176.400 176.519 -1.163 0.000 1.283 65 W CA 2.566 59.150 57.345 -1.267 0.000 1.303 65 W CB -1.386 27.718 29.460 -0.594 0.000 1.124 65 W HN 0.953 nan 8.180 nan 0.000 0.516 66 D N 1.748 121.078 120.400 -1.784 0.000 2.116 66 D HA -0.260 4.385 4.640 0.007 0.000 0.193 66 D C 1.840 177.591 176.300 -0.915 0.000 0.998 66 D CA 2.969 56.048 54.000 -1.535 0.000 0.836 66 D CB -1.218 39.069 40.800 -0.855 0.000 0.951 66 D HN 0.222 nan 8.370 nan 0.000 0.449 67 S N -1.498 113.832 115.700 -0.617 0.000 2.711 67 S HA -0.005 4.470 4.470 0.007 0.000 0.237 67 S C 0.147 174.782 174.600 0.060 0.000 0.971 67 S CA 0.449 58.544 58.200 -0.176 0.000 0.964 67 S CB -1.350 61.895 63.200 0.076 0.000 0.775 67 S HN 0.803 nan 8.310 nan 0.000 0.540 68 W N -1.102 119.989 121.300 -0.349 0.000 0.603 68 W HA 0.310 4.975 4.660 0.007 0.000 0.185 68 W C -0.086 176.020 176.519 -0.688 0.000 0.659 68 W CA -0.116 56.949 57.345 -0.466 0.000 0.910 68 W CB -0.860 28.283 29.460 -0.529 0.000 0.737 68 W HN 0.051 nan 8.180 nan 0.000 0.361 69 T N -2.985 111.189 114.554 -0.634 0.000 3.174 69 T HA 0.199 4.553 4.350 0.007 0.000 0.269 69 T C 1.247 175.778 174.700 -0.283 0.000 1.017 69 T CA 0.438 62.206 62.100 -0.552 0.000 0.899 69 T CB 0.177 68.596 68.868 -0.748 0.000 1.077 69 T HN 0.097 nan 8.240 nan 0.000 0.552 70 S N 1.159 116.738 115.700 -0.201 0.000 2.748 70 S HA -0.301 4.173 4.470 0.007 0.000 0.304 70 S C 0.895 175.434 174.600 -0.101 0.000 1.331 70 S CA 1.908 60.058 58.200 -0.083 0.000 1.192 70 S CB -0.938 62.282 63.200 0.033 0.000 1.419 70 S HN 0.994 nan 8.310 nan 0.000 0.765 71 R N 1.332 121.722 120.500 -0.184 0.000 2.532 71 R HA 0.659 5.004 4.340 0.007 0.000 0.272 71 R C 0.865 177.062 176.300 -0.171 0.000 1.032 71 R CA -0.076 55.847 56.100 -0.295 0.000 1.089 71 R CB 0.348 30.527 30.300 -0.202 0.000 1.098 71 R HN 0.135 nan 8.270 nan 0.000 0.526 72 T N -1.121 113.649 114.554 0.360 0.000 4.042 72 T HA 0.189 4.544 4.350 0.007 0.000 0.252 72 T C 0.171 174.912 174.700 0.067 0.000 0.951 72 T CA 0.217 62.443 62.100 0.210 0.000 1.528 72 T CB -0.050 68.928 68.868 0.183 0.000 2.404 72 T HN 0.842 nan 8.240 nan 0.000 0.398 73 D N -0.890 119.544 120.400 0.057 0.000 2.742 73 D HA 0.154 4.798 4.640 0.007 0.000 0.302 73 D C -0.808 175.531 176.300 0.064 0.000 1.588 73 D CA -0.317 53.663 54.000 -0.034 0.000 0.873 73 D CB -0.324 40.416 40.800 -0.099 0.000 1.418 73 D HN 0.365 nan 8.370 nan 0.000 0.420 74 S N 0.241 116.033 115.700 0.154 0.000 2.537 74 S HA 0.571 5.046 4.470 0.007 0.000 0.271 74 S C -1.567 173.211 174.600 0.297 0.000 1.148 74 S CA -0.790 57.527 58.200 0.195 0.000 0.868 74 S CB 2.506 65.797 63.200 0.152 0.000 1.115 74 S HN 0.174 nan 8.310 nan 0.000 0.461 75 L N 2.054 123.462 121.223 0.309 0.000 2.342 75 L HA 0.867 5.211 4.340 0.007 0.000 0.271 75 L C 0.646 177.665 176.870 0.248 0.000 1.008 75 L CA 0.153 55.215 54.840 0.369 0.000 0.818 75 L CB 2.049 44.315 42.059 0.345 0.000 1.296 75 L HN 0.905 nan 8.230 nan 0.000 0.427 76 S N 0.310 116.157 115.700 0.244 0.000 2.617 76 S HA 0.353 4.827 4.470 0.007 0.000 0.278 76 S C -0.363 174.325 174.600 0.146 0.000 1.082 76 S CA 0.290 58.592 58.200 0.169 0.000 1.228 76 S CB 0.175 63.469 63.200 0.156 0.000 1.130 76 S HN 0.566 nan 8.310 nan 0.000 0.621 77 S N 2.209 118.018 115.700 0.181 0.000 2.575 77 S HA 0.744 5.218 4.470 0.007 0.000 0.278 77 S C -1.445 173.254 174.600 0.164 0.000 1.139 77 S CA -0.693 57.619 58.200 0.185 0.000 0.954 77 S CB 1.798 65.156 63.200 0.263 0.000 1.054 77 S HN 0.258 nan 8.310 nan 0.000 0.483 78 L N 2.216 123.519 121.223 0.134 0.000 2.331 78 L HA 0.730 5.074 4.340 0.007 0.000 0.268 78 L C 0.148 177.190 176.870 0.286 0.000 1.015 78 L CA -0.502 54.436 54.840 0.163 0.000 0.807 78 L CB 1.046 43.136 42.059 0.052 0.000 1.293 78 L HN 0.853 nan 8.230 nan 0.000 0.451 79 R N 1.203 121.931 120.500 0.380 0.000 4.264 79 R HA 0.238 4.582 4.340 0.007 0.000 0.269 79 R C -2.885 173.342 176.300 -0.121 0.000 1.051 79 R CA -0.923 55.239 56.100 0.103 0.000 1.332 79 R CB 1.720 32.110 30.300 0.150 0.000 1.251 79 R HN 0.302 nan 8.270 nan 0.000 0.538 80 P HA 0.197 nan 4.420 nan 0.000 0.270 80 P C -0.551 176.572 177.300 -0.294 0.000 1.223 80 P CA -0.056 62.640 63.100 -0.673 0.000 0.785 80 P CB 0.552 31.831 31.700 -0.702 0.000 0.923 81 I N -0.403 120.031 120.570 -0.225 0.000 2.412 81 I HA 0.414 4.588 4.170 0.007 0.000 0.296 81 I C 0.503 176.563 176.117 -0.095 0.000 0.987 81 I CA -0.636 60.599 61.300 -0.108 0.000 1.180 81 I CB 1.146 39.115 38.000 -0.051 0.000 1.340 81 I HN -0.001 nan 8.210 nan 0.000 0.455 82 K N 4.700 125.062 120.400 -0.064 0.000 2.219 82 K HA 0.393 4.717 4.320 0.007 0.000 0.280 82 K C -0.903 175.675 176.600 -0.035 0.000 1.104 82 K CA -0.427 55.828 56.287 -0.054 0.000 0.925 82 K CB 0.607 33.079 32.500 -0.048 0.000 1.261 82 K HN 0.505 nan 8.250 nan 0.000 0.445 83 V N 3.403 123.296 119.914 -0.034 0.000 2.485 83 V HA -0.054 4.070 4.120 0.007 0.000 0.287 83 V C 0.342 176.427 176.094 -0.015 0.000 1.022 83 V CA 0.072 62.361 62.300 -0.018 0.000 1.067 83 V CB 0.845 32.661 31.823 -0.011 0.000 0.967 83 V HN 0.658 nan 8.190 nan 0.000 0.479 84 D N 3.605 123.999 120.400 -0.011 0.000 2.638 84 D HA 0.219 4.864 4.640 0.007 0.000 0.245 84 D C 0.066 176.362 176.300 -0.007 0.000 1.176 84 D CA 0.091 54.083 54.000 -0.012 0.000 0.996 84 D CB 0.434 41.226 40.800 -0.013 0.000 1.012 84 D HN 0.544 nan 8.370 nan 0.000 0.515 85 S N 2.352 118.050 115.700 -0.003 0.000 2.474 85 S HA 0.483 4.957 4.470 0.007 0.000 0.321 85 S C -0.657 173.948 174.600 0.007 0.000 1.080 85 S CA -0.903 57.301 58.200 0.006 0.000 1.106 85 S CB 0.783 63.991 63.200 0.013 0.000 0.984 85 S HN 0.268 nan 8.310 nan 0.000 0.464 86 Q N 2.927 122.733 119.800 0.011 0.000 2.266 86 Q HA 0.733 5.077 4.340 0.007 0.000 0.261 86 Q C -0.992 175.054 176.000 0.078 0.000 0.985 86 Q CA -0.688 55.120 55.803 0.009 0.000 0.873 86 Q CB 0.738 29.458 28.738 -0.030 0.000 1.306 86 Q HN 0.792 nan 8.270 nan 0.000 0.447 87 E N -0.073 120.192 120.200 0.109 0.000 2.335 87 E HA 0.455 4.809 4.350 0.007 0.000 0.280 87 E C -1.259 175.552 176.600 0.352 0.000 0.918 87 E CA -1.037 55.518 56.400 0.258 0.000 0.765 87 E CB 0.835 30.624 29.700 0.147 0.000 1.218 87 E HN 0.637 nan 8.360 nan 0.000 0.425 88 H N 1.645 120.800 119.070 0.142 0.000 2.787 88 H HA 0.360 4.920 4.556 0.007 0.000 0.275 88 H C -0.387 175.206 175.328 0.441 0.000 1.183 88 H CA -0.911 55.291 56.048 0.256 0.000 1.290 88 H CB 0.251 30.113 29.762 0.166 0.000 1.438 88 H HN 0.307 nan 8.280 nan 0.000 0.487 89 K N 2.192 122.801 120.400 0.350 0.000 2.120 89 K HA 0.466 4.790 4.320 0.007 0.000 0.245 89 K C -0.307 176.323 176.600 0.050 0.000 1.024 89 K CA -0.615 55.759 56.287 0.145 0.000 0.906 89 K CB 1.117 33.639 32.500 0.037 0.000 1.051 89 K HN 0.553 nan 8.250 nan 0.000 0.491 90 I N 1.198 121.577 120.570 -0.318 0.000 2.685 90 I HA 0.146 4.321 4.170 0.007 0.000 0.289 90 I C -1.604 174.219 176.117 -0.489 0.000 1.292 90 I CA -0.235 60.724 61.300 -0.569 0.000 1.050 90 I CB 2.218 39.404 38.000 -1.357 0.000 1.301 90 I HN 0.537 nan 8.210 nan 0.000 0.425 91 T N 7.633 121.931 114.554 -0.426 0.000 2.824 91 T HA 0.639 4.993 4.350 0.007 0.000 0.282 91 T C -0.671 173.595 174.700 -0.724 0.000 0.993 91 T CA -0.523 61.241 62.100 -0.559 0.000 0.967 91 T CB 1.813 70.389 68.868 -0.487 0.000 0.960 91 T HN 0.329 nan 8.240 nan 0.000 0.441 92 L N 2.944 123.692 121.223 -0.792 0.000 2.341 92 L HA 0.574 4.918 4.340 0.007 0.000 0.278 92 L C -1.116 175.322 176.870 -0.722 0.000 1.005 92 L CA -0.929 53.549 54.840 -0.604 0.000 0.818 92 L CB 0.880 42.781 42.059 -0.263 0.000 1.259 92 L HN 0.588 nan 8.230 nan 0.000 0.418 93 Y N 1.015 121.317 120.300 0.003 0.000 2.331 93 Y HA 0.201 4.755 4.550 0.006 0.000 0.338 93 Y C 1.239 177.265 175.900 0.209 0.000 0.992 93 Y CA -0.805 57.347 58.100 0.086 0.000 1.121 93 Y CB 1.469 39.996 38.460 0.111 0.000 1.184 93 Y HN 0.737 nan 8.280 nan 0.000 0.469 94 E N 2.908 123.353 120.200 0.407 0.000 2.150 94 E HA -0.161 4.193 4.350 0.007 0.000 0.193 94 E C -0.305 176.461 176.600 0.276 0.000 0.985 94 E CA 0.641 57.247 56.400 0.345 0.000 0.814 94 E CB 0.100 29.980 29.700 0.301 0.000 0.752 94 E HN 0.817 nan 8.360 nan 0.000 0.466 95 N N 0.602 119.468 118.700 0.276 0.000 2.405 95 N HA 0.282 5.027 4.740 0.007 0.000 0.299 95 N C -2.829 172.816 175.510 0.227 0.000 1.075 95 N CA -1.984 51.189 53.050 0.204 0.000 0.884 95 N CB 2.172 40.741 38.487 0.138 0.000 1.194 95 N HN -0.242 nan 8.380 nan 0.000 0.491 96 P HA 0.116 nan 4.420 nan 0.000 0.271 96 P C -0.484 176.883 177.300 0.111 0.000 1.233 96 P CA 0.124 63.335 63.100 0.186 0.000 0.789 96 P CB 0.247 32.015 31.700 0.113 0.000 0.951 97 N N 0.152 118.886 118.700 0.055 0.000 2.735 97 N HA -0.180 4.564 4.740 0.007 0.000 0.248 97 N C -0.781 174.610 175.510 -0.199 0.000 1.083 97 N CA 0.609 53.526 53.050 -0.221 0.000 0.703 97 N CB -1.722 36.554 38.487 -0.352 0.000 1.005 97 N HN 0.339 nan 8.380 nan 0.000 0.550 98 F N -2.646 117.175 119.950 -0.215 0.000 2.905 98 F HA -0.265 4.265 4.527 0.006 0.000 0.291 98 F C 0.867 176.279 175.800 -0.648 0.000 1.002 98 F CA 0.864 58.488 58.000 -0.626 0.000 0.978 98 F CB -2.764 35.971 39.000 -0.443 0.000 1.036 98 F HN 0.206 nan 8.300 nan 0.000 0.820 99 T N -2.719 111.685 114.554 -0.250 0.000 2.812 99 T HA 0.878 5.232 4.350 0.007 0.000 0.294 99 T C 0.603 175.335 174.700 0.053 0.000 1.159 99 T CA -0.029 62.010 62.100 -0.103 0.000 1.008 99 T CB 2.210 71.060 68.868 -0.030 0.000 1.289 99 T HN 1.664 nan 8.240 nan 0.000 0.514 100 G N 1.233 110.078 108.800 0.075 0.000 2.509 100 G HA2 -0.171 3.793 3.960 0.007 0.000 0.259 100 G HA3 -0.171 3.793 3.960 0.007 0.000 0.259 100 G C -0.728 174.260 174.900 0.147 0.000 1.169 100 G CA -0.152 45.016 45.100 0.113 0.000 0.953 100 G HN 0.956 nan 8.290 nan 0.000 0.563 101 K N 1.541 122.039 120.400 0.163 0.000 2.270 101 K HA 0.498 4.822 4.320 0.007 0.000 0.276 101 K C 0.341 177.013 176.600 0.120 0.000 1.023 101 K CA 0.303 56.672 56.287 0.137 0.000 0.955 101 K CB 0.979 33.578 32.500 0.166 0.000 0.975 101 K HN 0.781 nan 8.250 nan 0.000 0.471 102 K N 2.052 122.413 120.400 -0.064 0.000 2.502 102 K HA 0.356 4.681 4.320 0.007 0.000 0.257 102 K C -1.125 175.103 176.600 -0.619 0.000 0.938 102 K CA -0.855 55.239 56.287 -0.321 0.000 0.819 102 K CB 1.792 34.208 32.500 -0.141 0.000 1.333 102 K HN 0.430 nan 8.250 nan 0.000 0.434 103 M N 2.917 121.958 119.600 -0.932 0.000 2.063 103 M HA 0.132 4.617 4.480 0.007 0.000 0.348 103 M C -0.845 175.072 176.300 -0.638 0.000 1.180 103 M CA -0.303 54.456 55.300 -0.902 0.000 1.059 103 M CB 0.989 32.835 32.600 -1.257 0.000 1.544 103 M HN 0.845 nan 8.290 nan 0.000 0.447 104 E N 4.597 124.521 120.200 -0.461 0.000 2.089 104 E HA 0.384 4.739 4.350 0.007 0.000 0.284 104 E C -1.738 174.671 176.600 -0.318 0.000 1.023 104 E CA -0.547 55.642 56.400 -0.352 0.000 0.819 104 E CB 1.037 30.592 29.700 -0.241 0.000 1.076 104 E HN 0.520 nan 8.360 nan 0.000 0.396 105 V N 6.652 126.360 119.914 -0.344 0.000 2.459 105 V HA 0.347 4.471 4.120 0.007 0.000 0.295 105 V C 0.268 176.222 176.094 -0.233 0.000 1.029 105 V CA -0.487 61.638 62.300 -0.292 0.000 0.874 105 V CB 1.516 33.128 31.823 -0.351 0.000 0.985 105 V HN 0.830 nan 8.190 nan 0.000 0.438 106 I N 2.728 123.269 120.570 -0.049 0.000 3.578 106 I HA 0.357 4.531 4.170 0.007 0.000 0.321 106 I C -0.912 175.317 176.117 0.187 0.000 1.510 106 I CA 0.179 61.538 61.300 0.097 0.000 1.002 106 I CB -0.137 37.884 38.000 0.036 0.000 1.427 106 I HN 0.725 nan 8.210 nan 0.000 0.575 107 D N 0.972 121.489 120.400 0.195 0.000 10.694 107 D HA -0.128 4.517 4.640 0.007 0.000 0.343 107 D C -0.881 175.576 176.300 0.262 0.000 3.140 107 D CA 0.763 54.863 54.000 0.168 0.000 2.670 107 D CB 0.108 40.985 40.800 0.128 0.000 1.232 107 D HN 0.175 nan 8.370 nan 0.000 0.946 108 D N -0.793 119.732 120.400 0.209 0.000 2.411 108 D HA 0.593 5.238 4.640 0.007 0.000 0.251 108 D C 0.251 176.716 176.300 0.276 0.000 1.201 108 D CA -0.079 54.078 54.000 0.262 0.000 0.996 108 D CB 1.021 41.951 40.800 0.217 0.000 1.101 108 D HN 0.369 nan 8.370 nan 0.000 0.504 109 V N -1.567 118.543 119.914 0.327 0.000 2.716 109 V HA 0.310 4.434 4.120 0.007 0.000 0.284 109 V C -2.786 173.368 176.094 0.101 0.000 1.129 109 V CA -1.289 61.153 62.300 0.235 0.000 0.926 109 V CB 2.468 34.481 31.823 0.317 0.000 1.051 109 V HN 0.257 nan 8.190 nan 0.000 0.458 110 P HA 0.166 nan 4.420 nan 0.000 0.245 110 P C 0.273 177.392 177.300 -0.301 0.000 1.206 110 P CA 0.990 63.758 63.100 -0.554 0.000 0.781 110 P CB 0.274 31.664 31.700 -0.517 0.000 0.994 111 S N -1.489 114.151 115.700 -0.100 0.000 2.496 111 S HA 0.325 4.799 4.470 0.007 0.000 0.221 111 S C 0.179 174.931 174.600 0.253 0.000 1.260 111 S CA -0.563 57.642 58.200 0.008 0.000 1.181 111 S CB -0.386 62.782 63.200 -0.054 0.000 1.136 111 S HN -0.263 nan 8.310 nan 0.000 0.467 112 F N 2.083 122.065 119.950 0.053 0.000 2.216 112 F HA -0.017 4.513 4.527 0.006 0.000 0.300 112 F C 2.431 178.381 175.800 0.250 0.000 1.085 112 F CA 1.099 59.220 58.000 0.203 0.000 1.326 112 F CB -0.823 38.314 39.000 0.228 0.000 1.027 112 F HN 0.760 nan 8.300 nan 0.000 0.497 113 H N -1.058 118.134 119.070 0.203 0.000 2.423 113 H HA 0.089 4.648 4.556 0.006 0.000 0.297 113 H C 1.358 176.710 175.328 0.041 0.000 1.075 113 H CA 0.237 56.331 56.048 0.076 0.000 1.342 113 H CB 0.162 29.937 29.762 0.021 0.000 1.395 113 H HN 0.169 nan 8.280 nan 0.000 0.530 117 G N 1.327 110.216 108.800 0.148 0.000 2.305 117 G HA2 -0.357 3.607 3.960 0.007 0.000 0.287 117 G HA3 -0.357 3.607 3.960 0.007 0.000 0.287 117 G C -0.487 174.497 174.900 0.139 0.000 1.036 117 G CA 0.864 46.016 45.100 0.087 0.000 0.887 117 G HN 0.415 nan 8.290 nan 0.000 0.505 118 Y N 0.449 120.755 120.300 0.011 0.000 2.409 118 Y HA 0.526 5.081 4.550 0.009 0.000 0.339 118 Y C 0.576 176.522 175.900 0.078 0.000 1.033 118 Y CA -0.732 57.365 58.100 -0.004 0.000 1.094 118 Y CB 1.247 39.642 38.460 -0.107 0.000 1.210 118 Y HN 0.589 nan 8.280 nan 0.000 0.456 119 E N 1.036 121.026 120.200 -0.350 0.000 9.198 119 E HA -0.232 4.123 4.350 0.007 0.000 0.446 119 E C -1.091 175.349 176.600 -0.266 0.000 1.403 119 E CA 1.300 57.559 56.400 -0.235 0.000 2.436 119 E CB -0.422 29.209 29.700 -0.114 0.000 1.041 119 E HN 0.584 nan 8.360 nan 0.000 0.405 120 K N -0.353 120.025 120.400 -0.035 0.000 2.106 120 K HA 0.725 5.049 4.320 0.007 0.000 0.246 120 K C -0.523 176.200 176.600 0.204 0.000 0.987 120 K CA -0.628 55.704 56.287 0.075 0.000 0.904 120 K CB 1.247 33.817 32.500 0.116 0.000 1.071 120 K HN 0.724 nan 8.250 nan 0.000 0.453 121 V N -0.697 119.373 119.914 0.261 0.000 2.459 121 V HA 0.614 4.738 4.120 0.007 0.000 0.295 121 V C -0.040 176.260 176.094 0.343 0.000 1.029 121 V CA 0.192 62.675 62.300 0.305 0.000 0.874 121 V CB 1.355 33.343 31.823 0.275 0.000 0.985 121 V HN 0.953 nan 8.190 nan 0.000 0.438 122 S N 2.790 118.743 115.700 0.422 0.000 2.727 122 S HA 0.334 4.809 4.470 0.007 0.000 0.249 122 S C 0.631 175.655 174.600 0.708 0.000 1.079 122 S CA 0.140 58.679 58.200 0.564 0.000 0.912 122 S CB 0.222 63.637 63.200 0.359 0.000 0.861 122 S HN 0.825 nan 8.310 nan 0.000 0.484 123 S N 1.627 117.675 115.700 0.580 0.000 2.500 123 S HA 0.781 5.255 4.470 0.007 0.000 0.301 123 S C -0.859 173.990 174.600 0.415 0.000 1.092 123 S CA -0.678 57.892 58.200 0.616 0.000 1.030 123 S CB 2.140 65.780 63.200 0.733 0.000 1.031 123 S HN 0.276 nan 8.310 nan 0.000 0.483 124 V N 2.238 122.329 119.914 0.295 0.000 2.638 124 V HA 0.682 4.807 4.120 0.007 0.000 0.306 124 V C -0.342 175.724 176.094 -0.047 0.000 1.052 124 V CA -1.052 61.260 62.300 0.020 0.000 0.885 124 V CB 1.509 33.305 31.823 -0.046 0.000 0.999 124 V HN 0.936 nan 8.190 nan 0.000 0.424 125 R N 3.164 123.553 120.500 -0.185 0.000 2.409 125 R HA 0.740 5.084 4.340 0.007 0.000 0.313 125 R C -1.845 174.407 176.300 -0.080 0.000 0.953 125 R CA -0.484 55.539 56.100 -0.129 0.000 0.849 125 R CB 1.932 32.100 30.300 -0.219 0.000 1.171 125 R HN 0.465 nan 8.270 nan 0.000 0.458 126 V N 6.202 126.135 119.914 0.032 0.000 2.334 126 V HA 0.085 4.209 4.120 0.007 0.000 0.267 126 V C 0.877 177.039 176.094 0.113 0.000 1.040 126 V CA -0.381 61.961 62.300 0.070 0.000 0.866 126 V CB 1.157 33.091 31.823 0.184 0.000 1.019 126 V HN 0.905 nan 8.190 nan 0.000 0.468 127 Q N 3.158 123.014 119.800 0.093 0.000 2.049 127 Q HA 0.013 4.357 4.340 0.007 0.000 0.198 127 Q C 0.731 176.808 176.000 0.130 0.000 0.971 127 Q CA 1.234 57.095 55.803 0.097 0.000 0.833 127 Q CB 0.150 28.930 28.738 0.071 0.000 0.896 127 Q HN 0.814 nan 8.270 nan 0.000 0.434 128 S N -1.942 113.886 115.700 0.213 0.000 2.615 128 S HA 0.649 5.123 4.470 0.007 0.000 0.269 128 S C -0.073 174.706 174.600 0.298 0.000 1.161 128 S CA -0.383 57.918 58.200 0.168 0.000 0.817 128 S CB 2.014 65.244 63.200 0.050 0.000 1.131 128 S HN 0.604 nan 8.310 nan 0.000 0.467 129 G N 0.249 109.114 108.800 0.108 0.000 2.828 129 G HA2 0.097 4.061 3.960 0.007 0.000 0.463 129 G HA3 0.097 4.061 3.960 0.007 0.000 0.463 129 G C -0.563 174.277 174.900 -0.100 0.000 1.394 129 G CA -0.351 44.789 45.100 0.066 0.000 0.862 129 G HN 1.396 nan 8.290 nan 0.000 0.540 130 T N 0.971 115.327 114.554 -0.331 0.000 2.770 130 T HA 0.594 4.948 4.350 0.007 0.000 0.283 130 T C -0.656 173.769 174.700 -0.459 0.000 0.988 130 T CA 0.034 61.991 62.100 -0.238 0.000 0.957 130 T CB 0.795 69.605 68.868 -0.097 0.000 0.930 130 T HN 0.571 nan 8.240 nan 0.000 0.443 131 W N 1.821 123.135 121.300 0.024 0.000 2.689 131 W HA 0.680 5.345 4.660 0.008 0.000 0.340 131 W C -0.929 175.589 176.519 -0.001 0.000 1.060 131 W CA -0.977 56.371 57.345 0.006 0.000 1.218 131 W CB 1.132 30.590 29.460 -0.003 0.000 1.410 131 W HN 0.274 nan 8.180 nan 0.000 0.528 132 V N 2.323 122.386 119.914 0.250 0.000 2.448 132 V HA 0.825 4.949 4.120 0.007 0.000 0.295 132 V C 0.143 176.336 176.094 0.165 0.000 1.025 132 V CA -0.906 61.482 62.300 0.147 0.000 0.859 132 V CB 1.254 33.166 31.823 0.148 0.000 0.988 132 V HN 0.726 nan 8.190 nan 0.000 0.431 133 G N 3.189 111.990 108.800 0.000 0.000 2.422 133 G HA2 0.610 4.574 3.960 0.007 0.000 0.317 133 G HA3 0.610 4.574 3.960 0.007 0.000 0.317 133 G C -1.343 173.333 174.900 -0.373 0.000 1.210 133 G CA -0.283 44.764 45.100 -0.090 0.000 0.930 133 G HN 0.441 nan 8.290 nan 0.000 0.468 134 Y N 0.568 120.682 120.300 -0.311 0.000 2.320 134 Y HA 0.202 4.756 4.550 0.007 0.000 0.324 134 Y C 1.926 177.514 175.900 -0.520 0.000 1.190 134 Y CA -0.765 57.107 58.100 -0.380 0.000 1.215 134 Y CB 2.028 40.385 38.460 -0.172 0.000 1.221 134 Y HN 0.726 nan 8.280 nan 0.000 0.486 135 Q N 0.384 119.880 119.800 -0.507 0.000 2.137 135 Q HA -0.024 4.320 4.340 0.007 0.000 0.198 135 Q C -0.574 175.299 176.000 -0.211 0.000 0.960 135 Q CA 1.121 56.652 55.803 -0.453 0.000 0.847 135 Q CB -0.109 28.321 28.738 -0.513 0.000 0.915 135 Q HN 0.520 nan 8.270 nan 0.000 0.448 136 Y N 0.771 120.987 120.300 -0.139 0.000 2.545 136 Y HA 0.517 5.070 4.550 0.006 0.000 0.324 136 Y C -2.052 173.737 175.900 -0.185 0.000 1.220 136 Y CA -3.655 54.353 58.100 -0.152 0.000 1.290 136 Y CB -0.437 37.962 38.460 -0.103 0.000 1.355 136 Y HN -0.079 nan 8.280 nan 0.000 0.516 137 P HA 0.060 nan 4.420 nan 0.000 0.281 137 P C 0.491 177.650 177.300 -0.235 0.000 1.274 137 P CA 1.000 63.997 63.100 -0.172 0.000 0.794 137 P CB 0.167 31.777 31.700 -0.150 0.000 1.201 138 G N -1.276 107.293 108.800 -0.386 0.000 2.352 138 G HA2 -0.307 3.658 3.960 0.007 0.000 0.295 138 G HA3 -0.307 3.658 3.960 0.007 0.000 0.295 138 G C -0.411 174.194 174.900 -0.492 0.000 0.991 138 G CA 0.628 45.451 45.100 -0.462 0.000 0.796 138 G HN 0.475 nan 8.290 nan 0.000 0.511 139 Y N -2.929 117.143 120.300 -0.379 0.000 3.178 139 Y HA -0.174 4.380 4.550 0.007 0.000 0.200 139 Y C 0.851 176.320 175.900 -0.718 0.000 1.427 139 Y CA 1.154 58.658 58.100 -0.993 0.000 1.250 139 Y CB -1.903 35.944 38.460 -1.023 0.000 1.421 139 Y HN 0.796 nan 8.280 nan 0.000 0.506 140 R N -0.817 119.712 120.500 0.048 0.000 2.799 140 R HA 0.752 5.097 4.340 0.007 0.000 0.270 140 R C 0.812 177.192 176.300 0.134 0.000 1.010 140 R CA -0.220 56.020 56.100 0.233 0.000 0.916 140 R CB 1.981 32.359 30.300 0.129 0.000 1.228 140 R HN 0.653 nan 8.270 nan 0.000 0.469 141 G N 1.233 110.036 108.800 0.004 0.000 2.545 141 G HA2 -0.221 3.743 3.960 0.007 0.000 0.240 141 G HA3 -0.221 3.743 3.960 0.007 0.000 0.240 141 G C -1.598 173.116 174.900 -0.310 0.000 1.172 141 G CA -0.369 44.514 45.100 -0.361 0.000 0.949 141 G HN 0.408 nan 8.290 nan 0.000 0.574 142 L N 2.555 123.503 121.223 -0.458 0.000 2.283 142 L HA 0.443 4.787 4.340 0.007 0.000 0.287 142 L C 0.977 177.495 176.870 -0.586 0.000 1.073 142 L CA -0.001 54.637 54.840 -0.336 0.000 0.822 142 L CB 0.590 42.553 42.059 -0.159 0.000 1.186 142 L HN 0.579 nan 8.230 nan 0.000 0.436 143 Q N 4.466 123.971 119.800 -0.491 0.000 2.288 143 Q HA 0.375 4.719 4.340 0.007 0.000 0.258 143 Q C -1.437 174.480 176.000 -0.138 0.000 0.957 143 Q CA -0.336 55.069 55.803 -0.663 0.000 0.919 143 Q CB 0.726 29.053 28.738 -0.685 0.000 1.185 143 Q HN 0.318 nan 8.270 nan 0.000 0.408 144 Y N 1.548 121.706 120.300 -0.235 0.000 2.341 144 Y HA 0.379 4.933 4.550 0.006 0.000 0.338 144 Y C -0.353 175.502 175.900 -0.075 0.000 0.965 144 Y CA -1.833 56.216 58.100 -0.085 0.000 1.108 144 Y CB 0.910 39.357 38.460 -0.022 0.000 1.180 144 Y HN 0.561 nan 8.280 nan 0.000 0.458 145 L N 4.641 125.955 121.223 0.152 0.000 2.326 145 L HA 0.597 4.941 4.340 0.007 0.000 0.278 145 L C -1.196 175.714 176.870 0.066 0.000 1.092 145 L CA -0.451 54.451 54.840 0.104 0.000 0.810 145 L CB 0.628 42.756 42.059 0.115 0.000 1.153 145 L HN 0.491 nan 8.230 nan 0.000 0.439 146 L N 5.066 126.322 121.223 0.055 0.000 2.514 146 L HA 0.454 4.798 4.340 0.007 0.000 0.257 146 L C -0.184 176.768 176.870 0.137 0.000 1.101 146 L CA -0.141 54.635 54.840 -0.107 0.000 0.911 146 L CB 1.102 43.022 42.059 -0.233 0.000 1.162 146 L HN 0.597 nan 8.230 nan 0.000 0.477 147 E N 0.861 121.193 120.200 0.221 0.000 2.314 147 E HA 0.313 4.667 4.350 0.007 0.000 0.262 147 E C -0.169 176.598 176.600 0.279 0.000 1.093 147 E CA -1.052 55.490 56.400 0.237 0.000 0.908 147 E CB 1.016 30.836 29.700 0.200 0.000 1.091 147 E HN 0.228 nan 8.360 nan 0.000 0.425 148 K N 0.722 121.252 120.400 0.217 0.000 2.464 148 K HA -0.069 4.255 4.320 0.007 0.000 0.265 148 K C 0.003 176.732 176.600 0.215 0.000 1.055 148 K CA 1.238 57.640 56.287 0.192 0.000 1.161 148 K CB -0.386 32.191 32.500 0.128 0.000 0.804 148 K HN 0.693 nan 8.250 nan 0.000 0.486 149 G N 3.057 111.989 108.800 0.220 0.000 2.320 149 G HA2 -0.033 3.931 3.960 0.007 0.000 0.274 149 G HA3 -0.033 3.931 3.960 0.007 0.000 0.274 149 G C -1.805 173.260 174.900 0.275 0.000 1.324 149 G CA -0.724 44.508 45.100 0.220 0.000 0.957 149 G HN 0.580 nan 8.290 nan 0.000 0.481 150 D N -0.558 120.011 120.400 0.282 0.000 2.342 150 D HA 0.700 5.345 4.640 0.007 0.000 0.243 150 D C -1.324 175.218 176.300 0.403 0.000 1.019 150 D CA 0.048 54.265 54.000 0.361 0.000 0.864 150 D CB 1.484 42.513 40.800 0.382 0.000 1.315 150 D HN 0.307 nan 8.370 nan 0.000 0.468 151 Y N 1.390 121.864 120.300 0.290 0.000 2.332 151 Y HA 0.239 4.793 4.550 0.006 0.000 0.326 151 Y C 1.242 177.363 175.900 0.367 0.000 0.978 151 Y CA -0.682 57.597 58.100 0.299 0.000 1.205 151 Y CB 1.651 40.315 38.460 0.340 0.000 1.131 151 Y HN 0.158 nan 8.280 nan 0.000 0.462 152 K N 1.533 122.108 120.400 0.292 0.000 1.983 152 K HA -0.105 4.220 4.320 0.007 0.000 0.225 152 K C 0.399 177.078 176.600 0.132 0.000 1.030 152 K CA 1.713 58.104 56.287 0.174 0.000 1.027 152 K CB -0.137 32.416 32.500 0.088 0.000 0.757 152 K HN 0.757 nan 8.250 nan 0.000 0.444 153 D N -0.809 119.569 120.400 -0.036 0.000 2.549 153 D HA 0.025 4.669 4.640 0.007 0.000 0.270 153 D C 0.856 176.897 176.300 -0.431 0.000 1.181 153 D CA 0.051 53.995 54.000 -0.093 0.000 1.070 153 D CB 1.142 41.886 40.800 -0.094 0.000 1.154 153 D HN 0.222 nan 8.370 nan 0.000 0.602 154 S N -0.735 114.728 115.700 -0.395 0.000 2.407 154 S HA -0.164 4.310 4.470 0.007 0.000 0.235 154 S C 2.007 175.698 174.600 -1.514 0.000 1.036 154 S CA 1.338 58.893 58.200 -1.075 0.000 1.013 154 S CB -1.301 61.823 63.200 -0.128 0.000 0.820 154 S HN 0.717 nan 8.310 nan 0.000 0.476 155 G N 2.128 110.531 108.800 -0.661 0.000 2.666 155 G HA2 -0.269 3.695 3.960 0.007 0.000 0.215 155 G HA3 -0.269 3.695 3.960 0.007 0.000 0.215 155 G C 1.063 175.698 174.900 -0.443 0.000 1.294 155 G CA 1.055 45.904 45.100 -0.419 0.000 0.811 155 G HN 0.433 nan 8.290 nan 0.000 0.594 156 D N 0.800 121.021 120.400 -0.298 0.000 3.000 156 D HA -0.243 4.401 4.640 0.007 0.000 0.196 156 D C 2.223 178.523 176.300 0.001 0.000 1.110 156 D CA 2.086 56.004 54.000 -0.137 0.000 0.873 156 D CB -0.554 40.196 40.800 -0.084 0.000 0.948 156 D HN 0.465 nan 8.370 nan 0.000 0.496 157 F N -1.674 118.410 119.950 0.223 0.000 2.416 157 F HA 0.355 4.886 4.527 0.006 0.000 0.296 157 F C 1.297 176.945 175.800 -0.253 0.000 1.099 157 F CA 0.547 58.651 58.000 0.174 0.000 1.427 157 F CB -0.324 38.716 39.000 0.066 0.000 1.079 157 F HN 0.064 nan 8.300 nan 0.000 0.536 158 G N 0.809 109.310 108.800 -0.499 0.000 2.859 158 G HA2 0.265 4.229 3.960 0.007 0.000 0.251 158 G HA3 0.265 4.229 3.960 0.007 0.000 0.251 158 G C -0.424 174.119 174.900 -0.595 0.000 0.978 158 G CA -0.536 44.275 45.100 -0.483 0.000 1.270 158 G HN 0.957 nan 8.290 nan 0.000 0.601 159 A N 3.255 125.848 122.820 -0.378 0.000 3.047 159 A HA 0.816 5.140 4.320 0.007 0.000 0.337 159 A C -0.303 177.311 177.584 0.050 0.000 1.143 159 A CA -0.754 51.291 52.037 0.013 0.000 0.905 159 A CB 0.739 19.858 19.000 0.199 0.000 1.088 159 A HN 0.268 nan 8.150 nan 0.000 0.488 160 P HA -0.229 nan 4.420 nan 0.000 0.221 160 P C 0.070 177.418 177.300 0.080 0.000 1.160 160 P CA 1.788 64.924 63.100 0.061 0.000 0.933 160 P CB 0.046 31.805 31.700 0.097 0.000 0.793 161 Q N -1.641 118.237 119.800 0.130 0.000 2.394 161 Q HA 0.416 4.761 4.340 0.007 0.000 0.261 161 Q C -2.666 173.469 176.000 0.226 0.000 1.023 161 Q CA -2.611 53.280 55.803 0.148 0.000 0.720 161 Q CB 0.173 28.987 28.738 0.128 0.000 1.241 161 Q HN 0.032 nan 8.270 nan 0.000 0.483 162 P HA -0.194 nan 4.420 nan 0.000 0.180 162 P C -0.868 176.607 177.300 0.291 0.000 1.169 162 P CA 0.822 64.160 63.100 0.397 0.000 1.228 162 P CB -0.141 31.753 31.700 0.323 0.000 1.668 163 Q N 1.341 121.293 119.800 0.254 0.000 2.325 163 Q HA 0.495 4.840 4.340 0.007 0.000 0.270 163 Q C -1.597 174.416 176.000 0.023 0.000 1.020 163 Q CA -0.723 55.158 55.803 0.130 0.000 0.785 163 Q CB 1.772 30.577 28.738 0.112 0.000 1.259 163 Q HN -0.030 nan 8.270 nan 0.000 0.452 164 V N 4.209 124.088 119.914 -0.057 0.000 2.686 164 V HA 0.257 4.381 4.120 0.007 0.000 0.306 164 V C -0.200 175.604 176.094 -0.483 0.000 1.065 164 V CA -0.319 61.806 62.300 -0.292 0.000 0.894 164 V CB 1.947 33.578 31.823 -0.321 0.000 1.004 164 V HN 0.948 nan 8.190 nan 0.000 0.424 165 Q N 1.629 121.038 119.800 -0.651 0.000 2.254 165 Q HA 0.259 4.603 4.340 0.007 0.000 0.259 165 Q C 0.572 176.095 176.000 -0.796 0.000 0.815 165 Q CA 0.285 55.729 55.803 -0.597 0.000 0.961 165 Q CB 1.722 30.278 28.738 -0.303 0.000 1.140 165 Q HN 0.848 nan 8.270 nan 0.000 0.502 166 S N -0.979 114.280 115.700 -0.735 0.000 2.806 166 S HA 0.783 5.258 4.470 0.007 0.000 0.306 166 S C -0.960 173.513 174.600 -0.213 0.000 1.167 166 S CA -0.753 57.213 58.200 -0.390 0.000 0.847 166 S CB 2.448 65.467 63.200 -0.301 0.000 1.216 166 S HN -0.034 nan 8.310 nan 0.000 0.532 167 V N 1.588 121.612 119.914 0.184 0.000 2.859 167 V HA 0.405 4.530 4.120 0.007 0.000 0.276 167 V C -0.801 175.521 176.094 0.380 0.000 1.496 167 V CA -0.545 61.923 62.300 0.280 0.000 0.929 167 V CB 1.735 33.682 31.823 0.208 0.000 1.147 167 V HN 1.275 nan 8.190 nan 0.000 0.449 168 R N 5.119 125.774 120.500 0.258 0.000 2.603 168 R HA 0.746 5.090 4.340 0.007 0.000 0.231 168 R C -0.364 176.065 176.300 0.214 0.000 1.263 168 R CA -0.956 55.197 56.100 0.088 0.000 1.102 168 R CB 1.234 31.335 30.300 -0.331 0.000 1.527 168 R HN 0.622 nan 8.270 nan 0.000 0.554 169 R N 1.307 121.783 120.500 -0.039 0.000 2.521 169 R HA 0.289 4.634 4.340 0.007 0.000 0.295 169 R C -0.456 175.648 176.300 -0.327 0.000 1.183 169 R CA -0.555 55.324 56.100 -0.368 0.000 0.957 169 R CB 0.832 30.674 30.300 -0.765 0.000 1.171 169 R HN 0.622 nan 8.270 nan 0.000 0.494 170 I N 5.049 125.480 120.570 -0.230 0.000 2.943 170 I HA -0.141 4.034 4.170 0.007 0.000 0.296 170 I C 1.084 177.083 176.117 -0.196 0.000 1.220 170 I CA 0.837 62.042 61.300 -0.158 0.000 1.409 170 I CB 0.352 38.300 38.000 -0.088 0.000 1.374 170 I HN 0.752 nan 8.210 nan 0.000 0.545 171 R N 3.461 123.865 120.500 -0.160 0.000 2.225 171 R HA 0.069 4.413 4.340 0.007 0.000 0.194 171 R C -0.053 176.189 176.300 -0.096 0.000 0.957 171 R CA 0.357 56.364 56.100 -0.155 0.000 1.042 171 R CB 0.389 30.598 30.300 -0.152 0.000 1.004 171 R HN 0.742 nan 8.270 nan 0.000 0.509 172 D N -0.128 120.228 120.400 -0.073 0.000 2.433 172 D HA 0.209 4.853 4.640 0.007 0.000 0.236 172 D C -0.895 175.383 176.300 -0.035 0.000 1.026 172 D CA -0.591 53.376 54.000 -0.055 0.000 0.884 172 D CB 2.247 43.021 40.800 -0.044 0.000 1.384 172 D HN -0.141 nan 8.370 nan 0.000 0.477 173 M N 1.436 121.003 119.600 -0.056 0.000 2.134 173 M HA 0.094 4.578 4.480 0.007 0.000 0.310 173 M C 0.470 176.727 176.300 -0.072 0.000 0.966 173 M CA -0.418 54.836 55.300 -0.076 0.000 0.922 173 M CB 2.233 34.689 32.600 -0.240 0.000 1.537 173 M HN 0.237 nan 8.290 nan 0.000 0.424 174 Q N 4.082 123.926 119.800 0.073 0.000 2.016 174 Q HA -0.032 4.312 4.340 0.007 0.000 0.200 174 Q C 0.005 176.071 176.000 0.109 0.000 0.978 174 Q CA 2.198 58.071 55.803 0.116 0.000 0.833 174 Q CB 0.049 28.913 28.738 0.209 0.000 0.895 174 Q HN 0.748 nan 8.270 nan 0.000 0.427 371 R N 0.000 120.368 120.500 -0.220 0.000 2.786 371 R HA 0.000 4.344 4.340 0.007 0.000 0.208 371 R CA 0.000 56.147 56.100 0.079 0.000 0.921 371 R CB 0.000 30.334 30.300 0.056 0.000 0.687 371 R HN 0.000 nan 8.270 nan 0.000 0.535