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 2ian_1_G DATA FIRST_RESID 2 DATA SEQUENCE DTRPRFLWQL KFEcHFFNGT ERVRLLERCI YNQEESVRFD SDVGEYRAVT DATA SEQUENCE ELGRPDAEYW NSQKDLLEQR RAAVDTYcRH NYGVGESFTV QRRVEPKVTV DATA SEQUENCE YPSXXXXXXX HNLLVcSVSG FYPGSIEVRW FRNGQEEKAG VVSTGLIQNG DATA SEQUENCE DWTFQTLVML ETVPRSGEVY TcQVEHPSVT SPLTVEWRA 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.294 176.300 -0.010 0.000 2.045 2 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 2 D CB 0.000 40.797 40.800 -0.006 0.000 0.688 3 T N -0.485 114.061 114.554 -0.013 0.000 3.172 3 T HA 0.625 4.976 4.350 0.002 0.000 0.320 3 T C -0.883 173.800 174.700 -0.027 0.000 1.085 3 T CA -1.050 61.037 62.100 -0.021 0.000 1.052 3 T CB 1.532 70.383 68.868 -0.029 0.000 1.107 3 T HN 0.675 nan 8.240 nan 0.000 0.458 4 R N 2.075 122.557 120.500 -0.030 0.000 2.843 4 R HA 0.726 5.067 4.340 0.002 0.000 0.232 4 R C -2.671 173.578 176.300 -0.085 0.000 1.305 4 R CA -1.925 54.155 56.100 -0.035 0.000 1.096 4 R CB -0.561 29.736 30.300 -0.005 0.000 1.455 4 R HN 0.302 nan 8.270 nan 0.000 0.520 5 P HA 0.216 nan 4.420 nan 0.000 0.271 5 P C -1.008 176.013 177.300 -0.465 0.000 1.220 5 P CA -0.312 62.602 63.100 -0.310 0.000 0.768 5 P CB 0.682 32.203 31.700 -0.299 0.000 0.848 6 R N 2.308 122.485 120.500 -0.538 0.000 2.474 6 R HA 0.593 4.935 4.340 0.002 0.000 0.295 6 R C -0.650 175.217 176.300 -0.721 0.000 0.980 6 R CA -0.323 55.513 56.100 -0.441 0.000 0.934 6 R CB 0.440 30.613 30.300 -0.212 0.000 1.101 6 R HN 0.386 nan 8.270 nan 0.000 0.469 7 F N 3.428 123.395 119.950 0.028 0.000 2.460 7 F HA 0.426 4.954 4.527 0.002 0.000 0.341 7 F C -0.568 175.265 175.800 0.056 0.000 1.130 7 F CA -1.042 56.981 58.000 0.038 0.000 0.962 7 F CB 1.380 40.472 39.000 0.153 0.000 1.171 7 F HN 0.155 nan 8.300 nan 0.000 0.436 8 L N 4.609 125.893 121.223 0.101 0.000 2.329 8 L HA 0.562 4.903 4.340 0.002 0.000 0.279 8 L C -1.593 175.438 176.870 0.268 0.000 1.014 8 L CA -0.683 54.231 54.840 0.125 0.000 0.814 8 L CB 1.732 43.792 42.059 0.001 0.000 1.257 8 L HN 0.757 nan 8.230 nan 0.000 0.424 9 W N 6.600 127.974 121.300 0.123 0.000 2.619 9 W HA 0.471 5.132 4.660 0.002 0.000 0.327 9 W C -1.561 175.022 176.519 0.106 0.000 1.027 9 W CA -0.560 56.885 57.345 0.166 0.000 1.233 9 W CB 1.844 31.422 29.460 0.198 0.000 1.370 9 W HN 0.599 nan 8.180 nan 0.000 0.453 10 Q N 4.181 123.744 119.800 -0.394 0.000 2.312 10 Q HA 0.483 4.825 4.340 0.002 0.000 0.263 10 Q C -1.286 174.409 176.000 -0.509 0.000 0.995 10 Q CA -0.925 54.697 55.803 -0.302 0.000 0.853 10 Q CB 3.122 31.744 28.738 -0.193 0.000 1.300 10 Q HN 0.470 nan 8.270 nan 0.000 0.448 11 L N 2.120 123.196 121.223 -0.245 0.000 2.362 11 L HA 0.583 4.924 4.340 0.002 0.000 0.271 11 L C -1.663 175.100 176.870 -0.178 0.000 1.002 11 L CA -0.164 54.534 54.840 -0.236 0.000 0.818 11 L CB 1.674 43.690 42.059 -0.072 0.000 1.298 11 L HN 0.440 nan 8.230 nan 0.000 0.420 12 K N 4.557 124.774 120.400 -0.305 0.000 2.482 12 K HA 0.520 4.841 4.320 0.002 0.000 0.251 12 K C -1.799 174.607 176.600 -0.323 0.000 0.936 12 K CA -0.262 55.920 56.287 -0.174 0.000 0.791 12 K CB 1.875 34.320 32.500 -0.092 0.000 1.213 12 K HN 0.363 nan 8.250 nan 0.000 0.428 13 F N 2.047 122.065 119.950 0.114 0.000 2.375 13 F HA 0.278 4.806 4.527 0.002 0.000 0.361 13 F C 0.146 176.059 175.800 0.188 0.000 1.117 13 F CA -0.657 57.444 58.000 0.167 0.000 1.037 13 F CB 1.478 40.604 39.000 0.211 0.000 1.192 13 F HN 0.277 nan 8.300 nan 0.000 0.452 14 E N 2.963 123.345 120.200 0.303 0.000 2.113 14 E HA 0.379 4.730 4.350 0.002 0.000 0.273 14 E C -1.138 175.592 176.600 0.218 0.000 0.924 14 E CA -0.624 55.897 56.400 0.202 0.000 0.764 14 E CB 1.341 31.202 29.700 0.268 0.000 1.104 14 E HN 0.487 nan 8.360 nan 0.000 0.406 15 c N 3.750 122.381 118.600 0.052 0.000 2.307 15 c HA 0.316 4.887 4.570 0.002 0.000 0.340 15 c C 0.056 173.890 174.090 -0.427 0.000 1.275 15 c CA -0.617 55.635 56.329 -0.128 0.000 1.811 15 c CB -0.466 41.963 42.510 -0.135 0.000 2.372 15 c HN 0.675 nan 8.230 nan 0.000 0.531 16 H N 1.830 120.588 119.070 -0.521 0.000 2.466 16 H HA 0.419 4.976 4.556 0.002 0.000 0.338 16 H C -1.198 173.609 175.328 -0.868 0.000 1.091 16 H CA -0.205 55.525 56.048 -0.532 0.000 1.207 16 H CB 1.490 31.049 29.762 -0.338 0.000 1.466 16 H HN 0.551 nan 8.280 nan 0.000 0.493 17 F N 3.307 123.009 119.950 -0.412 0.000 2.434 17 F HA 0.265 4.793 4.527 0.002 0.000 0.355 17 F C -0.623 174.903 175.800 -0.457 0.000 1.115 17 F CA -0.774 57.022 58.000 -0.339 0.000 1.010 17 F CB 0.685 39.556 39.000 -0.215 0.000 1.234 17 F HN 0.337 nan 8.300 nan 0.000 0.439 18 F N 1.823 121.841 119.950 0.113 0.000 2.420 18 F HA 0.314 4.841 4.527 0.001 0.000 0.342 18 F C 0.862 176.694 175.800 0.053 0.000 1.113 18 F CA -1.447 56.596 58.000 0.072 0.000 1.059 18 F CB 0.920 39.939 39.000 0.032 0.000 1.128 18 F HN 0.564 nan 8.300 nan 0.000 0.475 19 N N 2.124 120.941 118.700 0.194 0.000 2.714 19 N HA -0.163 4.578 4.740 0.002 0.000 0.253 19 N C 0.315 175.870 175.510 0.075 0.000 1.024 19 N CA 1.224 54.344 53.050 0.117 0.000 0.726 19 N CB -0.891 37.661 38.487 0.109 0.000 0.908 19 N HN 1.323 nan 8.380 nan 0.000 0.542 20 G N -0.275 108.557 108.800 0.052 0.000 2.514 20 G HA2 -0.306 3.655 3.960 0.002 0.000 0.265 20 G HA3 -0.306 3.655 3.960 0.002 0.000 0.265 20 G C 0.526 175.312 174.900 -0.189 0.000 1.150 20 G CA 1.092 46.162 45.100 -0.050 0.000 0.959 20 G HN 1.604 nan 8.290 nan 0.000 0.556 21 T N -1.224 113.200 114.554 -0.216 0.000 3.248 21 T HA 0.536 4.887 4.350 0.002 0.000 0.271 21 T C 1.344 176.054 174.700 0.016 0.000 1.005 21 T CA 1.110 63.136 62.100 -0.124 0.000 0.902 21 T CB 0.697 69.419 68.868 -0.244 0.000 1.102 21 T HN 1.013 nan 8.240 nan 0.000 0.548 22 E N 1.412 121.637 120.200 0.041 0.000 2.122 22 E HA 0.088 4.439 4.350 0.002 0.000 0.190 22 E C 1.234 177.870 176.600 0.061 0.000 0.977 22 E CA 0.049 56.476 56.400 0.045 0.000 0.820 22 E CB 0.154 29.877 29.700 0.037 0.000 0.770 22 E HN 0.427 nan 8.360 nan 0.000 0.462 23 R N 0.671 121.237 120.500 0.111 0.000 2.445 23 R HA 0.544 4.885 4.340 0.002 0.000 0.308 23 R C -1.692 174.751 176.300 0.238 0.000 0.961 23 R CA -0.687 55.484 56.100 0.117 0.000 0.862 23 R CB 1.716 32.034 30.300 0.031 0.000 1.144 23 R HN 0.077 nan 8.270 nan 0.000 0.447 24 V N 4.374 124.370 119.914 0.137 0.000 2.841 24 V HA 0.548 4.669 4.120 0.002 0.000 0.310 24 V C -0.890 175.239 176.094 0.059 0.000 1.090 24 V CA -0.898 61.429 62.300 0.045 0.000 0.930 24 V CB 2.048 33.840 31.823 -0.052 0.000 1.014 24 V HN 0.778 nan 8.190 nan 0.000 0.425 25 R N 3.549 124.082 120.500 0.056 0.000 2.514 25 R HA 0.692 5.033 4.340 0.002 0.000 0.296 25 R C -2.095 174.241 176.300 0.061 0.000 1.012 25 R CA -0.664 55.482 56.100 0.076 0.000 0.897 25 R CB 1.816 32.211 30.300 0.158 0.000 1.184 25 R HN 0.647 nan 8.270 nan 0.000 0.440 26 L N 5.279 126.550 121.223 0.081 0.000 2.282 26 L HA 0.508 4.849 4.340 0.002 0.000 0.288 26 L C -1.636 175.312 176.870 0.129 0.000 1.033 26 L CA -0.576 54.366 54.840 0.170 0.000 0.807 26 L CB 1.481 43.695 42.059 0.259 0.000 1.209 26 L HN 0.697 nan 8.230 nan 0.000 0.423 27 L N 5.136 126.460 121.223 0.169 0.000 2.345 27 L HA 0.496 4.838 4.340 0.002 0.000 0.274 27 L C -0.558 176.390 176.870 0.129 0.000 0.999 27 L CA -0.152 54.741 54.840 0.088 0.000 0.849 27 L CB 1.339 43.401 42.059 0.005 0.000 1.220 27 L HN 0.801 nan 8.230 nan 0.000 0.422 28 E N 5.726 125.998 120.200 0.120 0.000 2.227 28 E HA 0.506 4.858 4.350 0.002 0.000 0.282 28 E C -1.133 175.421 176.600 -0.077 0.000 1.015 28 E CA -0.600 55.776 56.400 -0.040 0.000 0.823 28 E CB 0.766 30.483 29.700 0.028 0.000 1.081 28 E HN 0.619 nan 8.360 nan 0.000 0.396 29 R N 3.501 123.889 120.500 -0.186 0.000 2.628 29 R HA 0.467 4.808 4.340 0.002 0.000 0.288 29 R C -1.205 174.986 176.300 -0.182 0.000 0.980 29 R CA -0.853 55.181 56.100 -0.110 0.000 0.891 29 R CB 1.662 31.910 30.300 -0.085 0.000 1.188 29 R HN 0.484 nan 8.270 nan 0.000 0.450 30 C N 3.476 122.708 119.300 -0.113 0.000 2.303 30 C HA 0.606 5.067 4.460 0.002 0.000 0.326 30 C C -0.237 174.538 174.990 -0.359 0.000 1.285 30 C CA -0.644 58.192 59.018 -0.303 0.000 1.675 30 C CB -0.158 27.552 27.740 -0.050 0.000 2.289 30 C HN 0.641 nan 8.230 nan 0.000 0.512 31 I N 3.651 123.873 120.570 -0.581 0.000 2.466 31 I HA 0.336 4.507 4.170 0.002 0.000 0.289 31 I C -0.618 175.321 176.117 -0.297 0.000 1.026 31 I CA -0.459 60.647 61.300 -0.324 0.000 1.078 31 I CB 0.815 38.692 38.000 -0.205 0.000 1.249 31 I HN 0.578 nan 8.210 nan 0.000 0.429 32 Y N 5.923 126.151 120.300 -0.120 0.000 2.335 32 Y HA 0.393 4.944 4.550 0.002 0.000 0.338 32 Y C 0.643 176.606 175.900 0.105 0.000 0.977 32 Y CA -1.024 57.152 58.100 0.127 0.000 1.114 32 Y CB 0.982 39.633 38.460 0.318 0.000 1.182 32 Y HN 0.730 nan 8.280 nan 0.000 0.463 33 N N 6.085 124.466 118.700 -0.532 0.000 2.689 33 N HA -0.377 4.364 4.740 0.002 0.000 0.263 33 N C 0.459 175.867 175.510 -0.171 0.000 0.987 33 N CA 1.089 53.895 53.050 -0.407 0.000 0.782 33 N CB -0.423 37.734 38.487 -0.551 0.000 0.903 33 N HN 0.945 nan 8.380 nan 0.000 0.547 34 Q N -1.483 118.251 119.800 -0.110 0.000 2.325 34 Q HA -0.301 4.040 4.340 0.002 0.000 0.153 34 Q C -0.355 175.627 176.000 -0.030 0.000 0.593 34 Q CA 1.994 57.759 55.803 -0.062 0.000 1.337 34 Q CB -0.566 28.140 28.738 -0.053 0.000 1.265 34 Q HN 0.730 nan 8.270 nan 0.000 0.987 35 E N 1.639 121.838 120.200 -0.002 0.000 2.035 35 E HA 0.191 4.542 4.350 0.002 0.000 0.271 35 E C -0.639 175.990 176.600 0.048 0.000 0.953 35 E CA -0.235 56.187 56.400 0.037 0.000 0.777 35 E CB 0.788 30.532 29.700 0.074 0.000 1.104 35 E HN 0.294 nan 8.360 nan 0.000 0.408 36 E N 3.146 123.354 120.200 0.014 0.000 2.465 36 E HA -0.062 4.289 4.350 0.002 0.000 0.260 36 E C 0.191 176.821 176.600 0.049 0.000 0.980 36 E CA 0.547 56.949 56.400 0.003 0.000 0.927 36 E CB 0.653 30.349 29.700 -0.008 0.000 0.934 36 E HN 0.641 nan 8.360 nan 0.000 0.459 37 S N 3.223 118.965 115.700 0.070 0.000 2.539 37 S HA 0.168 4.639 4.470 0.002 0.000 0.226 37 S C 0.291 174.974 174.600 0.137 0.000 1.054 37 S CA -0.008 58.261 58.200 0.116 0.000 0.910 37 S CB 1.052 64.349 63.200 0.162 0.000 0.818 37 S HN 0.358 nan 8.310 nan 0.000 0.490 38 V N 2.031 122.050 119.914 0.174 0.000 3.077 38 V HA 0.746 4.867 4.120 0.002 0.000 0.299 38 V C -2.085 174.177 176.094 0.279 0.000 1.276 38 V CA -1.020 61.435 62.300 0.258 0.000 0.993 38 V CB 2.321 34.357 31.823 0.355 0.000 1.076 38 V HN 0.789 nan 8.190 nan 0.000 0.434 39 R N 4.023 124.703 120.500 0.300 0.000 2.774 39 R HA 0.701 5.042 4.340 0.002 0.000 0.272 39 R C -2.096 174.322 176.300 0.197 0.000 1.000 39 R CA -0.695 55.532 56.100 0.212 0.000 0.906 39 R CB 1.968 32.310 30.300 0.070 0.000 1.227 39 R HN 0.625 nan 8.270 nan 0.000 0.468 40 F N 1.857 121.700 119.950 -0.179 0.000 2.444 40 F HA 0.395 4.923 4.527 0.002 0.000 0.342 40 F C -0.986 174.691 175.800 -0.204 0.000 1.121 40 F CA -0.765 56.965 58.000 -0.451 0.000 0.997 40 F CB 1.694 40.186 39.000 -0.847 0.000 1.130 40 F HN 0.607 nan 8.300 nan 0.000 0.454 41 D N 3.352 123.227 120.400 -0.876 0.000 2.425 41 D HA 0.129 4.770 4.640 0.002 0.000 0.240 41 D C 0.782 176.528 176.300 -0.924 0.000 1.080 41 D CA -0.012 53.618 54.000 -0.616 0.000 0.836 41 D CB 1.999 42.589 40.800 -0.350 0.000 1.125 41 D HN 0.616 nan 8.370 nan 0.000 0.525 42 S N 2.718 118.085 115.700 -0.555 0.000 2.442 42 S HA -0.163 4.308 4.470 0.002 0.000 0.236 42 S C 0.880 175.339 174.600 -0.234 0.000 1.007 42 S CA 0.808 58.817 58.200 -0.317 0.000 0.965 42 S CB 0.061 63.285 63.200 0.039 0.000 0.773 42 S HN 0.385 nan 8.310 nan 0.000 0.504 43 D N 0.827 121.093 120.400 -0.223 0.000 2.363 43 D HA 0.120 4.761 4.640 0.002 0.000 0.220 43 D C 1.628 177.824 176.300 -0.173 0.000 0.994 43 D CA 0.366 54.268 54.000 -0.163 0.000 0.890 43 D CB 0.195 40.911 40.800 -0.140 0.000 0.906 43 D HN 0.426 nan 8.370 nan 0.000 0.530 44 V N -0.924 118.835 119.914 -0.258 0.000 2.922 44 V HA 0.268 4.389 4.120 0.002 0.000 0.242 44 V C 1.869 177.847 176.094 -0.193 0.000 1.094 44 V CA 0.924 63.097 62.300 -0.213 0.000 1.106 44 V CB 0.314 32.002 31.823 -0.225 0.000 0.799 44 V HN 0.293 nan 8.190 nan 0.000 0.474 45 G N 1.253 109.862 108.800 -0.319 0.000 2.175 45 G HA2 -0.212 3.749 3.960 0.002 0.000 0.244 45 G HA3 -0.212 3.749 3.960 0.002 0.000 0.244 45 G C 0.118 175.095 174.900 0.129 0.000 0.982 45 G CA 0.480 45.526 45.100 -0.089 0.000 0.641 45 G HN 0.756 nan 8.290 nan 0.000 0.527 46 E N -1.409 118.788 120.200 -0.005 0.000 2.439 46 E HA 0.565 4.916 4.350 0.002 0.000 0.279 46 E C -1.160 175.557 176.600 0.196 0.000 1.077 46 E CA -1.300 55.285 56.400 0.308 0.000 0.849 46 E CB 0.580 30.419 29.700 0.233 0.000 1.408 46 E HN 0.150 nan 8.360 nan 0.000 0.457 47 Y N 0.389 120.909 120.300 0.366 0.000 2.304 47 Y HA 0.433 4.984 4.550 0.002 0.000 0.327 47 Y C 0.591 176.599 175.900 0.181 0.000 1.209 47 Y CA -0.092 58.202 58.100 0.323 0.000 1.299 47 Y CB 1.017 39.726 38.460 0.415 0.000 1.249 47 Y HN 0.161 nan 8.280 nan 0.000 0.519 48 R N 1.230 121.913 120.500 0.305 0.000 2.673 48 R HA 0.595 4.937 4.340 0.002 0.000 0.281 48 R C -1.188 175.223 176.300 0.186 0.000 0.991 48 R CA -1.189 55.021 56.100 0.184 0.000 0.896 48 R CB 1.972 32.325 30.300 0.087 0.000 1.201 48 R HN 0.744 nan 8.270 nan 0.000 0.457 49 A N 2.365 125.267 122.820 0.138 0.000 2.451 49 A HA 0.247 4.568 4.320 0.002 0.000 0.266 49 A C 1.130 178.766 177.584 0.086 0.000 1.119 49 A CA -0.351 51.754 52.037 0.113 0.000 0.786 49 A CB 0.453 19.498 19.000 0.076 0.000 1.061 49 A HN 0.524 nan 8.150 nan 0.000 0.503 50 V N 2.600 122.568 119.914 0.089 0.000 2.379 50 V HA -0.029 4.092 4.120 0.002 0.000 0.243 50 V C 1.659 177.785 176.094 0.055 0.000 1.035 50 V CA 2.295 64.633 62.300 0.063 0.000 1.035 50 V CB -0.674 31.186 31.823 0.061 0.000 0.673 50 V HN 1.027 nan 8.190 nan 0.000 0.457 51 T N -3.964 110.628 114.554 0.063 0.000 2.905 51 T HA 0.356 4.707 4.350 0.002 0.000 0.283 51 T C 0.770 175.500 174.700 0.050 0.000 1.031 51 T CA -0.593 61.540 62.100 0.055 0.000 1.002 51 T CB 1.708 70.613 68.868 0.061 0.000 1.200 51 T HN -0.008 nan 8.240 nan 0.000 0.560 52 E N 0.021 120.244 120.200 0.039 0.000 2.110 52 E HA -0.057 4.294 4.350 0.002 0.000 0.193 52 E C 1.883 178.495 176.600 0.018 0.000 0.988 52 E CA 0.656 57.071 56.400 0.025 0.000 0.804 52 E CB -0.530 29.180 29.700 0.018 0.000 0.745 52 E HN 0.611 nan 8.360 nan 0.000 0.458 53 L N 0.177 121.419 121.223 0.033 0.000 2.187 53 L HA -0.134 4.207 4.340 0.002 0.000 0.213 53 L C 1.883 178.761 176.870 0.013 0.000 1.100 53 L CA 1.701 56.553 54.840 0.020 0.000 0.765 53 L CB -0.384 41.708 42.059 0.054 0.000 0.904 53 L HN 0.168 nan 8.230 nan 0.000 0.437 54 G N -1.108 107.717 108.800 0.042 0.000 2.683 54 G HA2 -0.178 3.783 3.960 0.002 0.000 0.213 54 G HA3 -0.178 3.783 3.960 0.002 0.000 0.213 54 G C 1.551 176.449 174.900 -0.003 0.000 1.142 54 G CA 0.274 45.403 45.100 0.048 0.000 0.793 54 G HN 0.290 nan 8.290 nan 0.000 0.534 55 R N 1.055 121.553 120.500 -0.004 0.000 2.115 55 R HA -0.137 4.204 4.340 0.002 0.000 0.239 55 R C -0.163 176.096 176.300 -0.068 0.000 1.133 55 R CA 2.222 58.312 56.100 -0.016 0.000 0.935 55 R CB -0.864 29.431 30.300 -0.007 0.000 0.853 55 R HN 0.268 nan 8.270 nan 0.000 0.433 56 P HA -0.159 nan 4.420 nan 0.000 0.217 56 P C 0.175 177.313 177.300 -0.270 0.000 1.148 56 P CA 1.545 64.550 63.100 -0.158 0.000 0.828 56 P CB -0.097 31.497 31.700 -0.177 0.000 0.783 57 D N -0.454 119.728 120.400 -0.362 0.000 2.091 57 D HA -0.085 4.556 4.640 0.002 0.000 0.199 57 D C 2.070 177.989 176.300 -0.635 0.000 0.980 57 D CA 1.519 55.049 54.000 -0.784 0.000 0.831 57 D CB -0.897 39.420 40.800 -0.805 0.000 0.987 57 D HN 0.067 nan 8.370 nan 0.000 0.460 58 A N 1.378 124.094 122.820 -0.173 0.000 1.940 58 A HA -0.239 4.082 4.320 0.002 0.000 0.219 58 A C 2.092 179.705 177.584 0.048 0.000 1.176 58 A CA 1.579 53.663 52.037 0.079 0.000 0.631 58 A CB -0.558 18.549 19.000 0.178 0.000 0.814 58 A HN 0.207 nan 8.150 nan 0.000 0.446 59 E N -1.792 118.396 120.200 -0.021 0.000 2.051 59 E HA -0.202 4.149 4.350 0.002 0.000 0.192 59 E C 1.946 178.554 176.600 0.014 0.000 0.991 59 E CA 1.459 57.865 56.400 0.010 0.000 0.799 59 E CB -0.321 29.376 29.700 -0.006 0.000 0.748 59 E HN 0.767 nan 8.360 nan 0.000 0.449 60 Y N 0.219 120.390 120.300 -0.215 0.000 2.181 60 Y HA -0.240 4.311 4.550 0.002 0.000 0.288 60 Y C 1.869 177.738 175.900 -0.052 0.000 1.146 60 Y CA 1.427 59.407 58.100 -0.200 0.000 1.164 60 Y CB -0.211 38.019 38.460 -0.385 0.000 0.982 60 Y HN 0.144 nan 8.280 nan 0.000 0.515 61 W N 0.398 121.610 121.300 -0.147 0.000 2.418 61 W HA -0.121 4.540 4.660 0.002 0.000 0.292 61 W C 1.924 178.370 176.519 -0.121 0.000 1.213 61 W CA 1.098 58.271 57.345 -0.288 0.000 1.283 61 W CB -1.398 27.639 29.460 -0.704 0.000 1.119 61 W HN 0.138 nan 8.180 nan 0.000 0.542 62 N N 0.178 118.999 118.700 0.201 0.000 2.519 62 N HA -0.128 4.613 4.740 0.002 0.000 0.186 62 N C 1.628 177.187 175.510 0.082 0.000 1.062 62 N CA 1.596 54.766 53.050 0.200 0.000 0.910 62 N CB -0.460 38.149 38.487 0.203 0.000 0.958 62 N HN 0.133 nan 8.380 nan 0.000 0.445 63 S N -1.422 114.270 115.700 -0.013 0.000 2.517 63 S HA 0.125 4.597 4.470 0.002 0.000 0.214 63 S C 0.782 175.328 174.600 -0.091 0.000 0.991 63 S CA -0.235 57.930 58.200 -0.058 0.000 0.906 63 S CB 0.233 63.374 63.200 -0.098 0.000 0.789 63 S HN 0.109 nan 8.310 nan 0.000 0.513 64 Q N 1.599 121.335 119.800 -0.106 0.000 2.681 64 Q HA 0.293 4.634 4.340 0.002 0.000 0.222 64 Q C 0.392 176.375 176.000 -0.028 0.000 1.258 64 Q CA -0.272 55.471 55.803 -0.101 0.000 1.014 64 Q CB 0.485 29.149 28.738 -0.123 0.000 1.384 64 Q HN 0.436 nan 8.270 nan 0.000 0.570 65 K N 0.820 121.208 120.400 -0.020 0.000 2.090 65 K HA -0.275 4.046 4.320 0.002 0.000 0.218 65 K C 1.069 177.662 176.600 -0.013 0.000 1.055 65 K CA 2.054 58.338 56.287 -0.005 0.000 0.941 65 K CB 0.140 32.636 32.500 -0.007 0.000 0.722 65 K HN 0.490 nan 8.250 nan 0.000 0.458 66 D N 0.372 120.758 120.400 -0.023 0.000 2.117 66 D HA -0.132 4.509 4.640 0.002 0.000 0.198 66 D C 1.913 178.183 176.300 -0.049 0.000 0.982 66 D CA 0.783 54.765 54.000 -0.031 0.000 0.828 66 D CB -0.143 40.639 40.800 -0.029 0.000 0.967 66 D HN 0.045 nan 8.370 nan 0.000 0.464 67 L N 1.018 122.212 121.223 -0.049 0.000 1.994 67 L HA -0.128 4.213 4.340 0.002 0.000 0.208 67 L C 2.320 179.128 176.870 -0.102 0.000 1.071 67 L CA 1.361 56.157 54.840 -0.073 0.000 0.745 67 L CB -0.672 41.359 42.059 -0.048 0.000 0.892 67 L HN -0.000 nan 8.230 nan 0.000 0.431 68 L N -0.606 120.594 121.223 -0.039 0.000 1.970 68 L HA -0.277 4.064 4.340 0.002 0.000 0.212 68 L C 2.609 179.430 176.870 -0.081 0.000 1.071 68 L CA 2.056 56.868 54.840 -0.046 0.000 0.751 68 L CB -0.663 41.432 42.059 0.061 0.000 0.889 68 L HN 0.410 nan 8.230 nan 0.000 0.432 69 E N -0.421 119.755 120.200 -0.040 0.000 2.153 69 E HA -0.282 4.069 4.350 0.002 0.000 0.194 69 E C 2.205 178.773 176.600 -0.053 0.000 0.988 69 E CA 1.180 57.564 56.400 -0.027 0.000 0.811 69 E CB 0.050 29.741 29.700 -0.014 0.000 0.746 69 E HN 0.379 nan 8.360 nan 0.000 0.466 70 Q N -0.213 119.530 119.800 -0.094 0.000 2.049 70 Q HA -0.153 4.188 4.340 0.002 0.000 0.198 70 Q C 2.013 177.919 176.000 -0.157 0.000 0.971 70 Q CA 0.865 56.599 55.803 -0.115 0.000 0.833 70 Q CB 0.101 28.760 28.738 -0.132 0.000 0.896 70 Q HN 0.143 nan 8.270 nan 0.000 0.434 71 R N 0.565 120.898 120.500 -0.279 0.000 2.075 71 R HA -0.069 4.272 4.340 0.002 0.000 0.232 71 R C 2.196 178.407 176.300 -0.148 0.000 1.126 71 R CA 1.196 57.057 56.100 -0.399 0.000 0.963 71 R CB -0.697 28.938 30.300 -1.108 0.000 0.858 71 R HN 0.326 nan 8.270 nan 0.000 0.435 72 R N 0.457 120.912 120.500 -0.074 0.000 2.159 72 R HA -0.036 4.305 4.340 0.002 0.000 0.237 72 R C 1.923 178.271 176.300 0.079 0.000 1.131 72 R CA 1.436 57.609 56.100 0.122 0.000 0.982 72 R CB -0.203 30.168 30.300 0.119 0.000 0.868 72 R HN 0.205 nan 8.270 nan 0.000 0.453 73 A N 0.309 123.145 122.820 0.027 0.000 2.195 73 A HA 0.261 4.583 4.320 0.002 0.000 0.210 73 A C 2.053 179.670 177.584 0.056 0.000 1.165 73 A CA 0.561 52.620 52.037 0.037 0.000 0.806 73 A CB 0.045 19.054 19.000 0.016 0.000 0.847 73 A HN 0.292 nan 8.150 nan 0.000 0.482 74 A N -0.391 122.459 122.820 0.049 0.000 2.131 74 A HA -0.029 4.292 4.320 0.002 0.000 0.220 74 A C 2.055 179.756 177.584 0.196 0.000 1.158 74 A CA 1.538 53.635 52.037 0.099 0.000 0.665 74 A CB -0.706 18.307 19.000 0.022 0.000 0.795 74 A HN 0.458 nan 8.150 nan 0.000 0.460 75 V N 0.055 120.059 119.914 0.150 0.000 2.490 75 V HA -0.208 3.913 4.120 0.002 0.000 0.250 75 V C 1.883 178.057 176.094 0.133 0.000 1.061 75 V CA 2.552 64.932 62.300 0.133 0.000 1.064 75 V CB -0.402 31.481 31.823 0.100 0.000 0.670 75 V HN 0.606 nan 8.190 nan 0.000 0.461 76 D N -0.791 119.683 120.400 0.123 0.000 2.290 76 D HA -0.061 4.580 4.640 0.002 0.000 0.224 76 D C 2.224 178.613 176.300 0.149 0.000 0.967 76 D CA 1.748 55.821 54.000 0.121 0.000 0.893 76 D CB -0.696 40.156 40.800 0.087 0.000 1.037 76 D HN 0.598 nan 8.370 nan 0.000 0.477 77 T N -1.869 112.761 114.554 0.126 0.000 2.977 77 T HA -0.170 4.181 4.350 0.002 0.000 0.271 77 T C 1.657 176.454 174.700 0.162 0.000 1.105 77 T CA 0.915 63.076 62.100 0.102 0.000 1.116 77 T CB -0.083 68.807 68.868 0.037 0.000 0.878 77 T HN 0.151 nan 8.240 nan 0.000 0.509 78 Y N -0.712 119.629 120.300 0.068 0.000 3.105 78 Y HA 0.302 4.853 4.550 0.002 0.000 0.216 78 Y C 2.428 178.450 175.900 0.203 0.000 0.943 78 Y CA -0.655 57.496 58.100 0.084 0.000 1.535 78 Y CB -0.147 38.317 38.460 0.006 0.000 1.475 78 Y HN 0.188 nan 8.280 nan 0.000 0.435 79 c N 2.054 120.732 118.600 0.130 0.000 2.455 79 c HA -0.119 4.452 4.570 0.002 0.000 0.281 79 c C 2.606 176.911 174.090 0.357 0.000 1.237 79 c CA 1.706 58.113 56.329 0.130 0.000 1.726 79 c CB -1.224 41.327 42.510 0.068 0.000 2.068 79 c HN 0.516 nan 8.230 nan 0.000 0.466 80 R N -0.479 120.203 120.500 0.304 0.000 2.152 80 R HA -0.140 4.201 4.340 0.002 0.000 0.232 80 R C 2.013 178.431 176.300 0.198 0.000 1.117 80 R CA 1.561 57.818 56.100 0.262 0.000 0.981 80 R CB -0.571 29.833 30.300 0.173 0.000 0.870 80 R HN 0.742 nan 8.270 nan 0.000 0.451 81 H N 1.415 120.552 119.070 0.112 0.000 2.253 81 H HA -0.070 4.487 4.556 0.002 0.000 0.299 81 H C 1.716 177.071 175.328 0.045 0.000 1.064 81 H CA 2.054 58.147 56.048 0.074 0.000 1.264 81 H CB -0.136 29.669 29.762 0.072 0.000 1.371 81 H HN 0.026 nan 8.280 nan 0.000 0.493 82 N N -0.340 118.401 118.700 0.069 0.000 2.258 82 N HA -0.208 4.533 4.740 0.002 0.000 0.187 82 N C 1.669 177.115 175.510 -0.108 0.000 1.012 82 N CA 1.278 54.310 53.050 -0.031 0.000 0.870 82 N CB -0.641 37.822 38.487 -0.041 0.000 0.977 82 N HN 0.503 nan 8.380 nan 0.000 0.434 83 Y N 0.965 121.137 120.300 -0.214 0.000 2.163 83 Y HA -0.082 4.469 4.550 0.002 0.000 0.288 83 Y C 2.389 178.101 175.900 -0.314 0.000 1.136 83 Y CA 1.815 59.688 58.100 -0.379 0.000 1.147 83 Y CB -0.548 37.571 38.460 -0.568 0.000 0.987 83 Y HN 0.051 nan 8.280 nan 0.000 0.509 84 G N -0.931 107.820 108.800 -0.082 0.000 2.408 84 G HA2 -0.205 3.756 3.960 0.002 0.000 0.217 84 G HA3 -0.205 3.756 3.960 0.002 0.000 0.217 84 G C 1.648 176.420 174.900 -0.213 0.000 1.150 84 G CA 1.214 46.237 45.100 -0.128 0.000 0.776 84 G HN 0.343 nan 8.290 nan 0.000 0.542 85 V N 1.193 120.947 119.914 -0.267 0.000 2.261 85 V HA -0.011 4.111 4.120 0.002 0.000 0.246 85 V C 2.794 178.766 176.094 -0.202 0.000 1.047 85 V CA 1.990 64.173 62.300 -0.195 0.000 1.015 85 V CB -0.831 30.888 31.823 -0.173 0.000 0.642 85 V HN 0.424 nan 8.190 nan 0.000 0.446 86 G N -1.421 107.144 108.800 -0.391 0.000 3.233 86 G HA2 0.018 3.979 3.960 0.002 0.000 0.227 86 G HA3 0.018 3.979 3.960 0.002 0.000 0.227 86 G C 1.213 175.490 174.900 -1.039 0.000 1.175 86 G CA 0.096 44.671 45.100 -0.875 0.000 0.781 86 G HN 0.505 nan 8.290 nan 0.000 0.542 87 E N 1.177 120.970 120.200 -0.677 0.000 2.033 87 E HA -0.145 4.207 4.350 0.002 0.000 0.189 87 E C 2.812 179.146 176.600 -0.443 0.000 0.979 87 E CA 1.160 57.178 56.400 -0.635 0.000 0.802 87 E CB 0.013 29.412 29.700 -0.502 0.000 0.763 87 E HN 0.464 nan 8.360 nan 0.000 0.449 88 S N 1.031 116.561 115.700 -0.282 0.000 2.378 88 S HA -0.262 4.209 4.470 0.002 0.000 0.229 88 S C 1.853 176.391 174.600 -0.103 0.000 1.052 88 S CA 2.078 60.205 58.200 -0.122 0.000 1.084 88 S CB -1.062 62.138 63.200 0.001 0.000 0.950 88 S HN 0.494 nan 8.310 nan 0.000 0.440 89 F N 1.944 121.786 119.950 -0.180 0.000 2.749 89 F HA 0.396 4.924 4.527 0.002 0.000 0.300 89 F C 1.993 177.634 175.800 -0.265 0.000 1.103 89 F CA 0.299 58.163 58.000 -0.228 0.000 1.342 89 F CB -0.692 38.143 39.000 -0.275 0.000 1.098 89 F HN 0.414 nan 8.300 nan 0.000 0.586 90 T N -2.246 112.004 114.554 -0.507 0.000 3.348 90 T HA 0.097 4.448 4.350 0.002 0.000 0.233 90 T C 1.719 176.402 174.700 -0.028 0.000 0.960 90 T CA 0.968 62.951 62.100 -0.194 0.000 1.343 90 T CB -0.911 67.797 68.868 -0.267 0.000 1.068 90 T HN 0.004 nan 8.240 nan 0.000 0.410 91 V N 2.775 122.559 119.914 -0.216 0.000 2.332 91 V HA -0.143 3.978 4.120 0.002 0.000 0.248 91 V C 2.342 178.411 176.094 -0.042 0.000 1.055 91 V CA 2.009 64.216 62.300 -0.156 0.000 1.038 91 V CB -1.006 30.575 31.823 -0.403 0.000 0.651 91 V HN 0.625 nan 8.190 nan 0.000 0.450 92 Q N -0.323 119.432 119.800 -0.076 0.000 2.222 92 Q HA 0.161 4.502 4.340 0.002 0.000 0.206 92 Q C 0.871 176.896 176.000 0.042 0.000 0.877 92 Q CA -0.262 55.533 55.803 -0.013 0.000 0.958 92 Q CB 0.154 28.865 28.738 -0.045 0.000 1.075 92 Q HN 0.514 nan 8.270 nan 0.000 0.483 93 R N 1.815 122.366 120.500 0.086 0.000 2.370 93 R HA 0.098 4.439 4.340 0.002 0.000 0.309 93 R C -0.785 175.661 176.300 0.244 0.000 1.059 93 R CA -0.025 56.128 56.100 0.089 0.000 0.981 93 R CB 0.480 30.729 30.300 -0.085 0.000 0.972 93 R HN -0.116 nan 8.270 nan 0.000 0.437 94 R N 3.881 124.491 120.500 0.184 0.000 2.409 94 R HA 0.364 4.705 4.340 0.002 0.000 0.313 94 R C -1.380 175.053 176.300 0.222 0.000 0.953 94 R CA -0.892 55.351 56.100 0.239 0.000 0.849 94 R CB 1.913 32.309 30.300 0.160 0.000 1.171 94 R HN 0.346 nan 8.270 nan 0.000 0.458 95 V N 2.353 122.452 119.914 0.310 0.000 2.443 95 V HA 0.278 4.399 4.120 0.002 0.000 0.293 95 V C 0.336 176.564 176.094 0.223 0.000 1.021 95 V CA -0.930 61.510 62.300 0.232 0.000 0.848 95 V CB 2.029 33.986 31.823 0.224 0.000 0.998 95 V HN 0.608 nan 8.190 nan 0.000 0.424 96 E N 6.463 126.746 120.200 0.139 0.000 2.344 96 E HA 0.235 4.587 4.350 0.002 0.000 0.270 96 E C -2.267 174.360 176.600 0.046 0.000 1.021 96 E CA -1.492 54.949 56.400 0.069 0.000 0.887 96 E CB 1.118 30.853 29.700 0.057 0.000 0.997 96 E HN 0.416 nan 8.360 nan 0.000 0.429 97 P HA 0.025 nan 4.420 nan 0.000 0.269 97 P C -1.111 176.202 177.300 0.022 0.000 1.215 97 P CA 0.129 63.236 63.100 0.013 0.000 0.780 97 P CB 0.466 32.037 31.700 -0.215 0.000 0.898 98 K N 1.553 121.993 120.400 0.067 0.000 2.240 98 K HA 0.407 4.728 4.320 0.002 0.000 0.271 98 K C -1.353 175.275 176.600 0.046 0.000 1.018 98 K CA -0.672 55.645 56.287 0.052 0.000 0.874 98 K CB 0.634 33.175 32.500 0.067 0.000 1.098 98 K HN 0.152 nan 8.250 nan 0.000 0.458 99 V N 4.397 124.324 119.914 0.021 0.000 2.326 99 V HA 0.228 4.350 4.120 0.002 0.000 0.281 99 V C -0.164 175.955 176.094 0.043 0.000 1.015 99 V CA -0.791 61.513 62.300 0.006 0.000 0.823 99 V CB 1.138 32.928 31.823 -0.054 0.000 1.009 99 V HN 0.936 nan 8.190 nan 0.000 0.436 100 T N 2.061 116.670 114.554 0.092 0.000 2.895 100 T HA 0.817 5.168 4.350 0.002 0.000 0.283 100 T C -0.588 174.187 174.700 0.126 0.000 1.014 100 T CA -0.763 61.430 62.100 0.156 0.000 1.037 100 T CB 2.018 71.031 68.868 0.243 0.000 1.006 100 T HN 0.233 nan 8.240 nan 0.000 0.468 101 V N 3.750 123.744 119.914 0.134 0.000 2.540 101 V HA 0.747 4.868 4.120 0.002 0.000 0.302 101 V C -1.109 175.008 176.094 0.037 0.000 1.035 101 V CA -0.932 61.373 62.300 0.008 0.000 0.873 101 V CB 0.811 32.705 31.823 0.118 0.000 0.992 101 V HN 1.063 nan 8.190 nan 0.000 0.428 102 Y N 3.647 123.865 120.300 -0.136 0.000 2.624 102 Y HA 0.820 5.372 4.550 0.003 0.000 0.334 102 Y C -3.099 172.520 175.900 -0.468 0.000 1.155 102 Y CA -2.847 55.043 58.100 -0.350 0.000 1.046 102 Y CB 1.213 39.584 38.460 -0.148 0.000 1.316 102 Y HN 0.429 nan 8.280 nan 0.000 0.457 103 P HA 0.205 nan 4.420 nan 0.000 0.274 103 P C -0.382 176.874 177.300 -0.074 0.000 1.256 103 P CA -0.098 62.770 63.100 -0.387 0.000 0.795 103 P CB 1.874 33.356 31.700 -0.364 0.000 1.038 113 N N -0.766 117.884 118.700 -0.084 0.000 2.886 113 N HA -0.323 4.418 4.740 0.002 0.000 0.229 113 N C -0.771 174.617 175.510 -0.203 0.000 0.847 113 N CA 2.085 55.042 53.050 -0.155 0.000 1.132 113 N CB -0.856 37.526 38.487 -0.176 0.000 1.018 113 N HN 0.404 nan 8.380 nan 0.000 0.624 114 L N 0.958 122.043 121.223 -0.229 0.000 2.381 114 L HA 0.607 4.948 4.340 0.002 0.000 0.274 114 L C -0.825 175.851 176.870 -0.323 0.000 0.988 114 L CA -0.538 54.150 54.840 -0.254 0.000 0.824 114 L CB 1.815 43.759 42.059 -0.192 0.000 1.263 114 L HN 0.164 nan 8.230 nan 0.000 0.410 115 L N 5.123 126.089 121.223 -0.428 0.000 2.329 115 L HA 0.668 5.009 4.340 0.002 0.000 0.279 115 L C -0.959 175.693 176.870 -0.362 0.000 1.014 115 L CA -0.999 53.526 54.840 -0.525 0.000 0.814 115 L CB 2.171 43.733 42.059 -0.828 0.000 1.257 115 L HN 0.258 nan 8.230 nan 0.000 0.424 116 V N 1.882 121.593 119.914 -0.338 0.000 2.409 116 V HA 0.218 4.339 4.120 0.002 0.000 0.291 116 V C -0.275 175.738 176.094 -0.135 0.000 1.020 116 V CA -0.600 61.539 62.300 -0.269 0.000 0.848 116 V CB 1.922 33.453 31.823 -0.486 0.000 0.990 116 V HN 0.852 nan 8.190 nan 0.000 0.430 117 c N 5.277 123.962 118.600 0.141 0.000 2.203 117 c HA 0.567 5.138 4.570 0.002 0.000 0.325 117 c C 0.886 174.939 174.090 -0.062 0.000 1.156 117 c CA -0.311 55.998 56.329 -0.033 0.000 1.597 117 c CB -0.392 41.975 42.510 -0.238 0.000 2.148 117 c HN 0.948 nan 8.230 nan 0.000 0.472 118 S N 4.598 120.258 115.700 -0.067 0.000 2.475 118 S HA 0.683 5.154 4.470 0.002 0.000 0.281 118 S C -0.698 173.931 174.600 0.047 0.000 1.198 118 S CA -0.364 57.860 58.200 0.040 0.000 1.063 118 S CB 0.639 63.939 63.200 0.166 0.000 0.972 118 S HN 0.692 nan 8.310 nan 0.000 0.486 119 V N 5.236 125.197 119.914 0.079 0.000 2.462 119 V HA 0.595 4.717 4.120 0.002 0.000 0.288 119 V C -0.258 176.006 176.094 0.283 0.000 1.020 119 V CA -0.523 61.820 62.300 0.073 0.000 0.857 119 V CB 1.177 32.954 31.823 -0.077 0.000 1.013 119 V HN 0.973 nan 8.190 nan 0.000 0.431 120 S N 2.916 118.786 115.700 0.284 0.000 2.569 120 S HA 0.802 5.273 4.470 0.002 0.000 0.280 120 S C 0.604 175.374 174.600 0.283 0.000 1.111 120 S CA 0.284 58.661 58.200 0.295 0.000 0.887 120 S CB 2.082 65.379 63.200 0.162 0.000 1.095 120 S HN 2.290 nan 8.310 nan 0.000 0.476 121 G N 1.252 110.141 108.800 0.149 0.000 2.160 121 G HA2 -0.195 3.766 3.960 0.002 0.000 0.251 121 G HA3 -0.195 3.766 3.960 0.002 0.000 0.251 121 G C -0.215 174.782 174.900 0.163 0.000 1.008 121 G CA 0.590 45.752 45.100 0.104 0.000 0.724 121 G HN 1.542 nan 8.290 nan 0.000 0.514 122 F N -1.675 118.346 119.950 0.119 0.000 2.410 122 F HA 0.862 5.390 4.527 0.003 0.000 0.324 122 F C -0.026 175.970 175.800 0.327 0.000 1.093 122 F CA -2.715 55.335 58.000 0.083 0.000 1.028 122 F CB 1.108 39.975 39.000 -0.221 0.000 1.309 122 F HN 0.175 nan 8.300 nan 0.000 0.499 123 Y N 1.215 121.757 120.300 0.403 0.000 2.262 123 Y HA 0.436 4.988 4.550 0.002 0.000 0.317 123 Y C -3.300 172.819 175.900 0.365 0.000 1.230 123 Y CA -1.673 56.647 58.100 0.366 0.000 1.166 123 Y CB 1.808 40.462 38.460 0.324 0.000 1.254 123 Y HN 0.468 nan 8.280 nan 0.000 0.405 124 P HA 0.443 nan 4.420 nan 0.000 0.295 124 P C 0.370 177.227 177.300 -0.738 0.000 1.303 124 P CA -0.220 62.412 63.100 -0.780 0.000 0.907 124 P CB 1.746 33.240 31.700 -0.344 0.000 1.322 125 G N 0.046 108.100 108.800 -1.244 0.000 2.446 125 G HA2 -0.153 3.808 3.960 0.002 0.000 0.217 125 G HA3 -0.153 3.808 3.960 0.002 0.000 0.217 125 G C 0.222 174.858 174.900 -0.441 0.000 1.168 125 G CA 0.682 44.871 45.100 -1.519 0.000 0.771 125 G HN 0.655 nan 8.290 nan 0.000 0.551 126 S N 0.108 115.616 115.700 -0.320 0.000 2.509 126 S HA 0.463 4.934 4.470 0.002 0.000 0.287 126 S C -0.288 174.227 174.600 -0.141 0.000 1.248 126 S CA -0.340 57.750 58.200 -0.183 0.000 1.089 126 S CB 1.095 64.188 63.200 -0.179 0.000 0.900 126 S HN 0.321 nan 8.310 nan 0.000 0.496 127 I N 1.421 121.943 120.570 -0.080 0.000 3.174 127 I HA 0.558 4.729 4.170 0.002 0.000 0.313 127 I C -1.228 174.839 176.117 -0.083 0.000 1.155 127 I CA -0.869 60.382 61.300 -0.082 0.000 0.977 127 I CB 2.303 40.186 38.000 -0.195 0.000 1.248 127 I HN 0.697 nan 8.210 nan 0.000 0.453 128 E N 3.134 123.279 120.200 -0.091 0.000 2.278 128 E HA 0.465 4.816 4.350 0.002 0.000 0.272 128 E C -1.703 174.839 176.600 -0.096 0.000 0.890 128 E CA -0.646 55.710 56.400 -0.074 0.000 0.770 128 E CB 2.738 32.409 29.700 -0.049 0.000 1.212 128 E HN 0.225 nan 8.360 nan 0.000 0.415 129 V N 3.751 123.606 119.914 -0.098 0.000 2.349 129 V HA 0.392 4.513 4.120 0.002 0.000 0.284 129 V C -0.208 175.809 176.094 -0.129 0.000 1.014 129 V CA -0.812 61.402 62.300 -0.145 0.000 0.826 129 V CB 0.952 32.672 31.823 -0.173 0.000 1.009 129 V HN 0.524 nan 8.190 nan 0.000 0.431 130 R N 2.769 123.199 120.500 -0.116 0.000 2.474 130 R HA 0.497 4.838 4.340 0.002 0.000 0.295 130 R C -1.212 174.975 176.300 -0.189 0.000 0.980 130 R CA -0.552 55.483 56.100 -0.108 0.000 0.934 130 R CB 2.004 32.271 30.300 -0.055 0.000 1.101 130 R HN 0.575 nan 8.270 nan 0.000 0.469 131 W N 1.422 122.597 121.300 -0.208 0.000 2.359 131 W HA 0.417 5.077 4.660 0.000 0.000 0.344 131 W C -0.433 175.815 176.519 -0.452 0.000 1.170 131 W CA -0.153 57.107 57.345 -0.142 0.000 1.296 131 W CB 0.983 30.404 29.460 -0.065 0.000 1.197 131 W HN 0.362 nan 8.180 nan 0.000 0.618 132 F N 1.421 121.694 119.950 0.539 0.000 2.591 132 F HA 0.421 4.948 4.527 0.001 0.000 0.309 132 F C -0.229 175.769 175.800 0.330 0.000 1.098 132 F CA -1.243 56.950 58.000 0.322 0.000 0.937 132 F CB 2.109 41.212 39.000 0.171 0.000 1.250 132 F HN 0.090 nan 8.300 nan 0.000 0.447 133 R N 2.911 123.579 120.500 0.279 0.000 2.422 133 R HA 0.358 4.699 4.340 0.002 0.000 0.307 133 R C -0.460 175.818 176.300 -0.037 0.000 1.004 133 R CA -0.308 55.739 56.100 -0.088 0.000 0.882 133 R CB 0.352 30.582 30.300 -0.116 0.000 1.164 133 R HN 0.809 nan 8.270 nan 0.000 0.489 134 N N 3.102 121.748 118.700 -0.090 0.000 2.725 134 N HA -0.220 4.521 4.740 0.002 0.000 0.249 134 N C 0.571 176.100 175.510 0.033 0.000 1.103 134 N CA 1.616 54.642 53.050 -0.040 0.000 0.707 134 N CB -0.981 37.468 38.487 -0.064 0.000 1.043 134 N HN 1.089 nan 8.380 nan 0.000 0.553 135 G N -1.010 107.854 108.800 0.106 0.000 2.217 135 G HA2 -0.324 3.637 3.960 0.002 0.000 0.246 135 G HA3 -0.324 3.637 3.960 0.002 0.000 0.246 135 G C -0.153 174.900 174.900 0.255 0.000 0.990 135 G CA 0.521 45.658 45.100 0.061 0.000 0.627 135 G HN 0.530 nan 8.290 nan 0.000 0.522 136 Q N 0.664 120.671 119.800 0.345 0.000 2.257 136 Q HA 0.503 4.844 4.340 0.002 0.000 0.255 136 Q C -0.007 176.184 176.000 0.318 0.000 0.920 136 Q CA -0.551 55.455 55.803 0.338 0.000 0.927 136 Q CB 1.726 30.552 28.738 0.147 0.000 1.229 136 Q HN 0.465 nan 8.270 nan 0.000 0.433 137 E N 1.964 122.224 120.200 0.100 0.000 2.452 137 E HA -0.074 4.277 4.350 0.002 0.000 0.261 137 E C -0.575 175.893 176.600 -0.220 0.000 0.987 137 E CA 0.312 56.406 56.400 -0.509 0.000 0.926 137 E CB 0.636 30.085 29.700 -0.419 0.000 0.934 137 E HN 0.338 nan 8.360 nan 0.000 0.452 138 E N 3.696 123.763 120.200 -0.221 0.000 2.092 138 E HA 0.101 4.452 4.350 0.002 0.000 0.271 138 E C 0.070 176.642 176.600 -0.047 0.000 0.919 138 E CA -0.365 56.004 56.400 -0.051 0.000 0.760 138 E CB 1.364 31.092 29.700 0.046 0.000 1.106 138 E HN 0.387 nan 8.360 nan 0.000 0.408 139 K N 0.760 121.136 120.400 -0.040 0.000 2.202 139 K HA 0.161 4.483 4.320 0.002 0.000 0.201 139 K C 0.708 177.298 176.600 -0.017 0.000 1.051 139 K CA 0.247 56.516 56.287 -0.030 0.000 0.977 139 K CB 0.510 32.994 32.500 -0.028 0.000 0.792 139 K HN 0.361 nan 8.250 nan 0.000 0.469 140 A N 0.265 123.073 122.820 -0.021 0.000 2.306 140 A HA 0.539 4.860 4.320 0.002 0.000 0.314 140 A C 0.590 178.149 177.584 -0.043 0.000 1.164 140 A CA 0.296 52.318 52.037 -0.025 0.000 0.822 140 A CB 0.538 19.526 19.000 -0.020 0.000 1.130 140 A HN 0.412 nan 8.150 nan 0.000 0.496 141 G N 0.459 109.232 108.800 -0.045 0.000 2.212 141 G HA2 -0.054 3.908 3.960 0.002 0.000 0.255 141 G HA3 -0.054 3.908 3.960 0.002 0.000 0.255 141 G C -0.158 174.690 174.900 -0.086 0.000 1.062 141 G CA 0.125 45.183 45.100 -0.069 0.000 0.815 141 G HN 1.468 nan 8.290 nan 0.000 0.497 142 V N 0.029 119.918 119.914 -0.042 0.000 2.347 142 V HA 0.683 4.804 4.120 0.002 0.000 0.280 142 V C 0.396 176.495 176.094 0.008 0.000 1.021 142 V CA -0.843 61.454 62.300 -0.005 0.000 0.847 142 V CB 1.728 33.587 31.823 0.059 0.000 0.990 142 V HN 0.370 nan 8.190 nan 0.000 0.444 143 V N 3.218 123.136 119.914 0.008 0.000 2.735 143 V HA 0.703 4.824 4.120 0.002 0.000 0.310 143 V C -0.149 175.963 176.094 0.031 0.000 1.061 143 V CA -0.439 61.865 62.300 0.006 0.000 0.913 143 V CB 2.189 34.001 31.823 -0.019 0.000 1.005 143 V HN 0.811 nan 8.190 nan 0.000 0.428 144 S N 1.164 116.881 115.700 0.030 0.000 2.647 144 S HA 0.303 4.774 4.470 0.002 0.000 0.300 144 S C 1.086 175.707 174.600 0.035 0.000 1.129 144 S CA 0.188 58.412 58.200 0.041 0.000 1.029 144 S CB 1.611 64.840 63.200 0.048 0.000 1.007 144 S HN 1.178 nan 8.310 nan 0.000 0.484 145 T N 2.422 116.999 114.554 0.038 0.000 2.946 145 T HA 0.194 4.545 4.350 0.002 0.000 0.270 145 T C 1.236 175.962 174.700 0.044 0.000 1.129 145 T CA 1.513 63.635 62.100 0.037 0.000 1.103 145 T CB -1.287 67.607 68.868 0.043 0.000 0.839 145 T HN 1.952 nan 8.240 nan 0.000 0.544 146 G N 0.411 109.243 108.800 0.053 0.000 2.796 146 G HA2 -0.025 3.936 3.960 0.002 0.000 0.571 146 G HA3 -0.025 3.936 3.960 0.002 0.000 0.571 146 G C -0.775 174.181 174.900 0.094 0.000 1.370 146 G CA -0.413 44.725 45.100 0.062 0.000 0.856 146 G HN 1.060 nan 8.290 nan 0.000 0.538 147 L N 0.240 121.531 121.223 0.113 0.000 2.265 147 L HA 0.788 5.129 4.340 0.002 0.000 0.288 147 L C 0.192 177.170 176.870 0.179 0.000 1.058 147 L CA -0.608 54.342 54.840 0.183 0.000 0.809 147 L CB 0.770 42.941 42.059 0.188 0.000 1.179 147 L HN 0.505 nan 8.230 nan 0.000 0.429 148 I N 4.909 125.583 120.570 0.174 0.000 2.355 148 I HA 0.292 4.463 4.170 0.002 0.000 0.288 148 I C -0.217 175.838 176.117 -0.103 0.000 0.999 148 I CA -0.544 60.783 61.300 0.046 0.000 1.163 148 I CB 1.620 39.631 38.000 0.018 0.000 1.316 148 I HN 0.653 nan 8.210 nan 0.000 0.454 149 Q N 5.079 124.707 119.800 -0.286 0.000 2.295 149 Q HA 0.170 4.512 4.340 0.002 0.000 0.259 149 Q C 0.314 176.033 176.000 -0.468 0.000 0.976 149 Q CA 0.142 55.492 55.803 -0.755 0.000 0.923 149 Q CB 0.753 29.125 28.738 -0.609 0.000 1.185 149 Q HN 0.609 nan 8.270 nan 0.000 0.410 150 N N 2.595 121.010 118.700 -0.474 0.000 2.354 150 N HA 0.049 4.790 4.740 0.002 0.000 0.179 150 N C 0.721 176.116 175.510 -0.193 0.000 1.021 150 N CA 0.557 53.457 53.050 -0.250 0.000 0.887 150 N CB 0.266 38.647 38.487 -0.176 0.000 0.974 150 N HN 0.882 nan 8.380 nan 0.000 0.437 151 G N 0.811 109.467 108.800 -0.239 0.000 2.253 151 G HA2 -0.209 3.752 3.960 0.002 0.000 0.209 151 G HA3 -0.209 3.752 3.960 0.002 0.000 0.209 151 G C 0.229 175.077 174.900 -0.088 0.000 0.997 151 G CA 0.386 45.389 45.100 -0.160 0.000 0.640 151 G HN 0.519 nan 8.290 nan 0.000 0.496 152 D N -1.487 118.887 120.400 -0.043 0.000 2.535 152 D HA 0.240 4.881 4.640 0.002 0.000 0.229 152 D C 0.705 177.166 176.300 0.269 0.000 1.238 152 D CA -0.250 53.816 54.000 0.110 0.000 0.824 152 D CB -0.416 40.415 40.800 0.051 0.000 1.045 152 D HN 0.684 nan 8.370 nan 0.000 0.500 153 W N 0.904 122.174 121.300 -0.050 0.000 2.721 153 W HA -0.195 4.466 4.660 0.002 0.000 0.312 153 W C -0.285 176.318 176.519 0.141 0.000 1.216 153 W CA 0.653 58.000 57.345 0.003 0.000 0.575 153 W CB -2.586 26.785 29.460 -0.148 0.000 2.283 153 W HN 0.209 nan 8.180 nan 0.000 1.200 154 T N -2.718 111.936 114.554 0.167 0.000 2.909 154 T HA 0.811 5.163 4.350 0.002 0.000 0.299 154 T C -0.551 174.044 174.700 -0.175 0.000 1.073 154 T CA -0.841 61.336 62.100 0.128 0.000 0.999 154 T CB 2.271 71.168 68.868 0.048 0.000 1.098 154 T HN -0.088 nan 8.240 nan 0.000 0.477 155 F N 0.888 120.525 119.950 -0.523 0.000 2.572 155 F HA 0.781 5.309 4.527 0.002 0.000 0.342 155 F C 0.005 175.272 175.800 -0.889 0.000 1.064 155 F CA -0.666 56.868 58.000 -0.776 0.000 1.008 155 F CB 1.966 40.317 39.000 -1.082 0.000 1.303 155 F HN 0.814 nan 8.300 nan 0.000 0.492 156 Q N -0.655 119.023 119.800 -0.203 0.000 2.403 156 Q HA 0.565 4.906 4.340 0.002 0.000 0.267 156 Q C -1.297 174.882 176.000 0.299 0.000 0.991 156 Q CA -0.848 55.062 55.803 0.178 0.000 0.906 156 Q CB 1.820 30.618 28.738 0.100 0.000 1.422 156 Q HN 0.554 nan 8.270 nan 0.000 0.400 157 T N 1.726 116.509 114.554 0.382 0.000 2.909 157 T HA 0.700 5.051 4.350 0.002 0.000 0.299 157 T C -1.770 173.017 174.700 0.144 0.000 1.073 157 T CA -0.597 61.643 62.100 0.232 0.000 0.999 157 T CB 0.913 69.922 68.868 0.235 0.000 1.098 157 T HN 0.479 nan 8.240 nan 0.000 0.477 158 L N 4.632 125.916 121.223 0.101 0.000 2.298 158 L HA 0.590 4.931 4.340 0.002 0.000 0.284 158 L C -0.379 176.531 176.870 0.066 0.000 1.013 158 L CA -0.559 54.323 54.840 0.070 0.000 0.824 158 L CB 1.371 43.467 42.059 0.061 0.000 1.221 158 L HN 0.435 nan 8.230 nan 0.000 0.418 159 V N 4.643 124.603 119.914 0.076 0.000 2.370 159 V HA 0.509 4.630 4.120 0.002 0.000 0.283 159 V C 0.218 176.465 176.094 0.255 0.000 1.023 159 V CA -0.529 61.850 62.300 0.132 0.000 0.857 159 V CB 1.516 33.410 31.823 0.119 0.000 0.985 159 V HN 0.649 nan 8.190 nan 0.000 0.443 160 M N 5.291 124.979 119.600 0.146 0.000 2.367 160 M HA 0.593 5.074 4.480 0.002 0.000 0.339 160 M C -0.804 175.419 176.300 -0.128 0.000 1.177 160 M CA -0.286 55.029 55.300 0.025 0.000 1.068 160 M CB 1.585 34.145 32.600 -0.066 0.000 1.602 160 M HN 0.533 nan 8.290 nan 0.000 0.457 161 L N 1.828 122.732 121.223 -0.532 0.000 2.356 161 L HA 0.456 4.797 4.340 0.002 0.000 0.277 161 L C -0.876 175.677 176.870 -0.529 0.000 0.996 161 L CA -0.053 54.357 54.840 -0.716 0.000 0.822 161 L CB 1.562 42.734 42.059 -1.479 0.000 1.256 161 L HN 0.654 nan 8.230 nan 0.000 0.413 162 E N 3.467 123.469 120.200 -0.330 0.000 2.129 162 E HA 0.487 4.838 4.350 0.002 0.000 0.283 162 E C -0.957 175.517 176.600 -0.210 0.000 1.080 162 E CA -0.062 56.194 56.400 -0.239 0.000 0.867 162 E CB 0.590 30.199 29.700 -0.153 0.000 1.056 162 E HN 0.664 nan 8.360 nan 0.000 0.404 163 T N -1.413 113.012 114.554 -0.215 0.000 3.579 163 T HA 0.143 4.495 4.350 0.002 0.000 0.360 163 T C -0.521 174.129 174.700 -0.084 0.000 1.285 163 T CA -0.873 61.155 62.100 -0.121 0.000 1.127 163 T CB 0.674 69.470 68.868 -0.121 0.000 1.244 163 T HN 0.056 nan 8.240 nan 0.000 0.476 164 V N 4.500 124.414 119.914 0.000 0.000 2.370 164 V HA 0.289 4.410 4.120 0.002 0.000 0.257 164 V C -1.868 174.296 176.094 0.117 0.000 1.064 164 V CA -1.100 61.234 62.300 0.057 0.000 0.975 164 V CB 0.077 31.941 31.823 0.068 0.000 1.067 164 V HN 0.750 nan 8.190 nan 0.000 0.485 165 P HA 0.323 nan 4.420 nan 0.000 0.268 165 P C -0.338 177.077 177.300 0.193 0.000 1.208 165 P CA -0.182 63.084 63.100 0.276 0.000 0.777 165 P CB 0.651 32.579 31.700 0.379 0.000 0.875 166 R N 0.184 120.786 120.500 0.171 0.000 2.867 166 R HA 0.501 4.842 4.340 0.002 0.000 0.268 166 R C -0.399 175.932 176.300 0.051 0.000 1.014 166 R CA -0.752 55.403 56.100 0.091 0.000 0.946 166 R CB 1.168 31.507 30.300 0.064 0.000 1.208 166 R HN 0.500 nan 8.270 nan 0.000 0.477 167 S N 0.325 116.037 115.700 0.021 0.000 2.552 167 S HA 0.362 4.833 4.470 0.002 0.000 0.289 167 S C 1.024 175.609 174.600 -0.025 0.000 1.304 167 S CA 0.699 58.893 58.200 -0.011 0.000 1.063 167 S CB 0.559 63.754 63.200 -0.010 0.000 0.848 167 S HN 0.941 nan 8.310 nan 0.000 0.499 168 G N 2.515 111.283 108.800 -0.052 0.000 4.391 168 G HA2 -0.254 3.707 3.960 0.002 0.000 0.210 168 G HA3 -0.254 3.707 3.960 0.002 0.000 0.210 168 G C -0.161 174.689 174.900 -0.083 0.000 1.547 168 G CA -0.117 44.947 45.100 -0.060 0.000 1.103 168 G HN 0.956 nan 8.290 nan 0.000 0.637 169 E N 0.742 120.896 120.200 -0.076 0.000 3.595 169 E HA 0.122 4.473 4.350 0.002 0.000 0.289 169 E C -0.066 176.438 176.600 -0.160 0.000 0.821 169 E CA 0.961 57.282 56.400 -0.132 0.000 0.990 169 E CB 0.460 30.105 29.700 -0.092 0.000 0.947 169 E HN 0.454 nan 8.360 nan 0.000 0.547 170 V N 5.270 125.066 119.914 -0.197 0.000 2.384 170 V HA 0.260 4.381 4.120 0.002 0.000 0.287 170 V C -0.708 175.316 176.094 -0.117 0.000 1.020 170 V CA -0.547 61.690 62.300 -0.105 0.000 0.850 170 V CB 0.570 32.359 31.823 -0.057 0.000 0.987 170 V HN 0.466 nan 8.190 nan 0.000 0.436 171 Y N 2.021 122.449 120.300 0.213 0.000 2.446 171 Y HA 0.715 5.266 4.550 0.002 0.000 0.338 171 Y C 0.593 176.752 175.900 0.431 0.000 1.055 171 Y CA -0.430 57.907 58.100 0.394 0.000 1.101 171 Y CB 2.488 41.268 38.460 0.534 0.000 1.221 171 Y HN 0.560 nan 8.280 nan 0.000 0.460 172 T N 1.970 116.928 114.554 0.673 0.000 3.032 172 T HA 0.275 4.626 4.350 0.002 0.000 0.312 172 T C -1.634 173.194 174.700 0.214 0.000 1.078 172 T CA -0.579 61.744 62.100 0.372 0.000 1.028 172 T CB 1.016 70.012 68.868 0.213 0.000 1.091 172 T HN 0.740 nan 8.240 nan 0.000 0.457 173 c N 3.916 122.410 118.600 -0.177 0.000 2.329 173 c HA 0.746 5.317 4.570 0.002 0.000 0.329 173 c C -0.201 173.751 174.090 -0.229 0.000 1.275 173 c CA -0.264 55.721 56.329 -0.574 0.000 1.726 173 c CB 0.385 42.359 42.510 -0.894 0.000 2.291 173 c HN 0.976 nan 8.230 nan 0.000 0.514 174 Q N 3.855 123.568 119.800 -0.145 0.000 2.337 174 Q HA 0.729 5.070 4.340 0.002 0.000 0.266 174 Q C -1.660 174.279 176.000 -0.101 0.000 1.023 174 Q CA -0.492 55.281 55.803 -0.051 0.000 0.829 174 Q CB 1.807 30.611 28.738 0.110 0.000 1.306 174 Q HN 0.676 nan 8.270 nan 0.000 0.449 175 V N 3.876 123.731 119.914 -0.097 0.000 2.357 175 V HA 0.285 4.406 4.120 0.002 0.000 0.281 175 V C -0.866 175.187 176.094 -0.067 0.000 1.015 175 V CA -0.694 61.535 62.300 -0.119 0.000 0.827 175 V CB 1.418 33.138 31.823 -0.172 0.000 1.018 175 V HN 0.822 nan 8.190 nan 0.000 0.432 176 E N 4.277 124.449 120.200 -0.048 0.000 2.194 176 E HA 0.426 4.777 4.350 0.002 0.000 0.284 176 E C -0.674 175.927 176.600 0.002 0.000 1.035 176 E CA -0.197 56.191 56.400 -0.021 0.000 0.836 176 E CB 1.040 30.727 29.700 -0.023 0.000 1.070 176 E HN 0.661 nan 8.360 nan 0.000 0.401 177 H N 3.080 122.090 119.070 -0.099 0.000 2.961 177 H HA 0.195 4.752 4.556 0.002 0.000 0.371 177 H C -2.155 173.142 175.328 -0.051 0.000 1.190 177 H CA -2.145 53.841 56.048 -0.103 0.000 1.138 177 H CB 2.311 31.992 29.762 -0.135 0.000 1.816 177 H HN 0.276 nan 8.280 nan 0.000 0.551 178 P HA -0.084 nan 4.420 nan 0.000 0.229 178 P C 1.306 178.607 177.300 0.001 0.000 1.160 178 P CA 1.028 64.002 63.100 -0.209 0.000 0.777 178 P CB 0.262 31.809 31.700 -0.255 0.000 0.814 179 S N -0.767 115.080 115.700 0.244 0.000 2.382 179 S HA -0.065 4.407 4.470 0.002 0.000 0.228 179 S C 1.027 175.712 174.600 0.141 0.000 1.027 179 S CA 0.833 59.190 58.200 0.262 0.000 0.991 179 S CB -1.610 61.802 63.200 0.353 0.000 0.823 179 S HN 0.112 nan 8.310 nan 0.000 0.469 180 V N 0.379 120.367 119.914 0.124 0.000 2.472 180 V HA 0.570 4.691 4.120 0.002 0.000 0.290 180 V C 1.108 177.223 176.094 0.034 0.000 1.037 180 V CA -0.328 62.010 62.300 0.062 0.000 0.908 180 V CB 1.000 32.850 31.823 0.045 0.000 0.985 180 V HN 0.332 nan 8.190 nan 0.000 0.454 181 T N 1.330 115.897 114.554 0.021 0.000 2.951 181 T HA 0.026 4.377 4.350 0.002 0.000 0.268 181 T C 0.781 175.482 174.700 0.002 0.000 1.073 181 T CA 1.014 63.120 62.100 0.009 0.000 1.134 181 T CB -0.354 68.518 68.868 0.007 0.000 0.884 181 T HN 0.910 nan 8.240 nan 0.000 0.479 182 S N 1.974 117.674 115.700 0.001 0.000 2.502 182 S HA 0.546 5.017 4.470 0.002 0.000 0.304 182 S C -3.065 171.530 174.600 -0.008 0.000 1.097 182 S CA -1.906 56.290 58.200 -0.007 0.000 1.045 182 S CB 1.402 64.595 63.200 -0.013 0.000 1.019 182 S HN 0.040 nan 8.310 nan 0.000 0.481 183 P HA -0.031 nan 4.420 nan 0.000 0.261 183 P C -0.739 176.541 177.300 -0.034 0.000 1.158 183 P CA 0.191 63.278 63.100 -0.022 0.000 0.758 183 P CB 0.170 31.854 31.700 -0.026 0.000 0.763 184 L N 3.053 124.252 121.223 -0.040 0.000 2.367 184 L HA 0.276 4.617 4.340 0.002 0.000 0.275 184 L C 1.315 178.149 176.870 -0.060 0.000 1.129 184 L CA 0.071 54.883 54.840 -0.046 0.000 0.839 184 L CB 0.283 42.310 42.059 -0.053 0.000 1.133 184 L HN 0.434 nan 8.230 nan 0.000 0.453 185 T N 0.609 115.130 114.554 -0.054 0.000 2.792 185 T HA 0.681 5.032 4.350 0.002 0.000 0.280 185 T C -0.584 174.097 174.700 -0.031 0.000 0.990 185 T CA -0.720 61.344 62.100 -0.059 0.000 0.960 185 T CB 1.602 70.421 68.868 -0.082 0.000 0.939 185 T HN 0.196 nan 8.240 nan 0.000 0.439 186 V N 4.439 124.338 119.914 -0.024 0.000 2.444 186 V HA 0.455 4.576 4.120 0.002 0.000 0.294 186 V C 0.132 176.276 176.094 0.084 0.000 1.022 186 V CA -0.916 61.399 62.300 0.025 0.000 0.850 186 V CB 1.332 33.168 31.823 0.023 0.000 0.992 186 V HN 1.084 nan 8.190 nan 0.000 0.426 187 E N 3.824 124.097 120.200 0.121 0.000 2.283 187 E HA 0.554 4.906 4.350 0.002 0.000 0.267 187 E C -1.174 175.614 176.600 0.312 0.000 1.045 187 E CA -0.789 55.731 56.400 0.200 0.000 0.884 187 E CB 1.935 31.711 29.700 0.127 0.000 1.106 187 E HN 0.573 nan 8.360 nan 0.000 0.408 188 W N 1.800 123.219 121.300 0.198 0.000 2.900 188 W HA 0.395 5.056 4.660 0.001 0.000 0.336 188 W C -1.176 175.466 176.519 0.204 0.000 1.064 188 W CA -0.837 56.624 57.345 0.193 0.000 1.237 188 W CB 1.525 31.113 29.460 0.213 0.000 1.391 188 W HN 0.461 nan 8.180 nan 0.000 0.468 189 R N 4.600 124.638 120.500 -0.771 0.000 2.229 189 R HA 0.659 5.000 4.340 0.002 0.000 0.328 189 R C 0.360 175.936 176.300 -1.207 0.000 1.009 189 R CA -0.493 55.172 56.100 -0.725 0.000 0.864 189 R CB 1.456 31.549 30.300 -0.345 0.000 1.085 189 R HN 0.581 nan 8.270 nan 0.000 0.453 190 A N 0.000 122.260 122.820 -0.934 0.000 2.254 190 A HA 0.000 4.321 4.320 0.002 0.000 0.244 190 A CA 0.000 51.641 52.037 -0.660 0.000 0.836 190 A CB 0.000 18.883 19.000 -0.195 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486