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 3put_1_B DATA FIRST_RESID 3 DATA SEQUENCE TRSAEHTTFV IERRLTAPVA RVFRAWSTPE SKRQWFACHG EWVPLEYALD DATA SEQUENCE FRPGGTERNY TADTDGLLHA YDARYIDIVP DTRIIYAYEX KLGQTRISAS DATA SEQUENCE LVTVAFDVEP SGTRXVFTEQ VVFLDGYGDN GARLQGTEIG LDNLELFLVR DATA SEQUENCE ETSPI 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.711 174.700 0.019 0.000 1.109 3 T CA 0.000 62.109 62.100 0.015 0.000 1.349 3 T CB 0.000 68.877 68.868 0.014 0.000 0.612 4 R N 2.751 123.262 120.500 0.018 0.000 2.410 4 R HA 0.814 5.152 4.340 -0.003 0.000 0.288 4 R C 0.174 176.488 176.300 0.024 0.000 1.051 4 R CA -0.430 55.682 56.100 0.020 0.000 1.021 4 R CB 1.342 31.652 30.300 0.015 0.000 1.032 4 R HN 0.910 nan 8.270 nan 0.000 0.481 5 S N -0.308 115.409 115.700 0.028 0.000 2.615 5 S HA 0.758 5.226 4.470 -0.003 0.000 0.268 5 S C -1.727 172.889 174.600 0.027 0.000 1.146 5 S CA -0.768 57.451 58.200 0.033 0.000 0.818 5 S CB 1.876 65.098 63.200 0.037 0.000 1.111 5 S HN 0.716 nan 8.310 nan 0.000 0.465 6 A N 0.681 123.515 122.820 0.022 0.000 2.459 6 A HA 0.793 5.111 4.320 -0.003 0.000 0.296 6 A C -0.984 176.566 177.584 -0.055 0.000 1.039 6 A CA -0.422 51.586 52.037 -0.048 0.000 0.698 6 A CB 1.597 20.548 19.000 -0.082 0.000 1.261 6 A HN 0.981 nan 8.150 nan 0.000 0.405 7 E N 2.155 122.307 120.200 -0.079 0.000 2.165 7 E HA 0.560 4.908 4.350 -0.003 0.000 0.266 7 E C -1.302 175.236 176.600 -0.103 0.000 0.889 7 E CA -0.531 55.883 56.400 0.023 0.000 0.756 7 E CB 0.809 30.605 29.700 0.161 0.000 1.131 7 E HN 0.793 nan 8.360 nan 0.000 0.411 8 H N 1.824 120.946 119.070 0.086 0.000 2.463 8 H HA 0.537 5.090 4.556 -0.004 0.000 0.332 8 H C -0.347 175.026 175.328 0.076 0.000 1.127 8 H CA -0.286 55.783 56.048 0.034 0.000 1.238 8 H CB 2.174 31.934 29.762 -0.003 0.000 1.478 8 H HN 0.438 nan 8.280 nan 0.000 0.499 9 T N 0.985 115.638 114.554 0.165 0.000 2.769 9 T HA 0.471 4.819 4.350 -0.003 0.000 0.306 9 T C -1.249 173.514 174.700 0.105 0.000 1.400 9 T CA -0.644 61.560 62.100 0.173 0.000 1.007 9 T CB 1.236 70.267 68.868 0.271 0.000 1.392 9 T HN 0.589 nan 8.240 nan 0.000 0.500 10 T N 2.884 117.505 114.554 0.112 0.000 2.886 10 T HA 0.736 5.084 4.350 -0.003 0.000 0.292 10 T C -1.319 173.469 174.700 0.146 0.000 1.012 10 T CA -0.500 61.613 62.100 0.022 0.000 0.982 10 T CB 0.544 69.405 68.868 -0.011 0.000 1.018 10 T HN 0.528 nan 8.240 nan 0.000 0.451 11 F N 0.657 120.670 119.950 0.104 0.000 2.603 11 F HA 0.935 5.461 4.527 -0.001 0.000 0.317 11 F C -1.438 174.442 175.800 0.134 0.000 1.066 11 F CA -1.420 56.654 58.000 0.123 0.000 0.941 11 F CB 1.018 40.111 39.000 0.155 0.000 1.291 11 F HN 0.279 nan 8.300 nan 0.000 0.472 12 V N 3.280 123.424 119.914 0.383 0.000 2.588 12 V HA 0.522 4.640 4.120 -0.003 0.000 0.304 12 V C -0.444 175.847 176.094 0.328 0.000 1.042 12 V CA -0.732 61.733 62.300 0.276 0.000 0.877 12 V CB 1.737 33.643 31.823 0.138 0.000 0.996 12 V HN 0.756 nan 8.190 nan 0.000 0.425 13 I N 3.661 124.440 120.570 0.348 0.000 2.436 13 I HA 0.509 4.677 4.170 -0.003 0.000 0.289 13 I C -0.245 175.982 176.117 0.183 0.000 1.010 13 I CA -0.383 61.063 61.300 0.244 0.000 1.098 13 I CB 1.933 40.069 38.000 0.226 0.000 1.266 13 I HN 0.615 nan 8.210 nan 0.000 0.434 14 E N 6.474 126.746 120.200 0.120 0.000 2.187 14 E HA 0.567 4.915 4.350 -0.003 0.000 0.268 14 E C -0.975 175.670 176.600 0.074 0.000 0.896 14 E CA -1.037 55.416 56.400 0.088 0.000 0.766 14 E CB 2.135 31.874 29.700 0.066 0.000 1.142 14 E HN 0.320 nan 8.360 nan 0.000 0.408 15 R N 2.009 122.554 120.500 0.074 0.000 2.750 15 R HA 0.472 4.811 4.340 -0.003 0.000 0.281 15 R C -0.663 175.677 176.300 0.066 0.000 0.972 15 R CA -1.119 55.020 56.100 0.065 0.000 0.912 15 R CB 1.437 31.778 30.300 0.069 0.000 1.187 15 R HN 0.366 nan 8.270 nan 0.000 0.464 16 R N 2.486 123.019 120.500 0.055 0.000 2.215 16 R HA 0.444 4.782 4.340 -0.003 0.000 0.336 16 R C -0.140 176.193 176.300 0.056 0.000 0.996 16 R CA -0.560 55.574 56.100 0.056 0.000 0.847 16 R CB 0.312 30.638 30.300 0.043 0.000 1.127 16 R HN 0.457 nan 8.270 nan 0.000 0.465 17 L N 2.000 123.267 121.223 0.073 0.000 2.307 17 L HA 0.380 4.718 4.340 -0.003 0.000 0.282 17 L C 1.074 177.975 176.870 0.053 0.000 1.051 17 L CA -0.627 54.253 54.840 0.066 0.000 0.804 17 L CB 1.528 43.647 42.059 0.099 0.000 1.197 17 L HN 0.597 nan 8.230 nan 0.000 0.431 18 T N -0.654 113.920 114.554 0.034 0.000 3.467 18 T HA 0.561 4.909 4.350 -0.003 0.000 0.232 18 T C 0.072 174.786 174.700 0.022 0.000 0.876 18 T CA -0.406 61.709 62.100 0.024 0.000 0.939 18 T CB -0.255 68.621 68.868 0.012 0.000 1.165 18 T HN 0.611 nan 8.240 nan 0.000 0.615 19 A N 1.899 124.741 122.820 0.037 0.000 2.539 19 A HA 0.847 5.165 4.320 -0.003 0.000 0.296 19 A C -2.960 174.652 177.584 0.047 0.000 1.073 19 A CA -2.124 49.934 52.037 0.035 0.000 0.700 19 A CB 1.543 20.565 19.000 0.037 0.000 1.296 19 A HN 0.265 nan 8.150 nan 0.000 0.405 20 P HA 0.130 nan 4.420 nan 0.000 0.274 20 P C 1.006 178.333 177.300 0.046 0.000 1.231 20 P CA -0.068 63.054 63.100 0.038 0.000 0.790 20 P CB 1.281 32.995 31.700 0.024 0.000 0.951 21 V N 2.654 122.594 119.914 0.043 0.000 2.392 21 V HA -0.284 3.834 4.120 -0.003 0.000 0.249 21 V C 2.351 178.447 176.094 0.004 0.000 1.059 21 V CA 2.792 65.112 62.300 0.034 0.000 1.051 21 V CB -1.353 30.488 31.823 0.030 0.000 0.658 21 V HN 0.688 nan 8.190 nan 0.000 0.455 22 A N -0.040 122.784 122.820 0.007 0.000 1.908 22 A HA -0.254 4.065 4.320 -0.003 0.000 0.218 22 A C 2.334 179.957 177.584 0.065 0.000 1.181 22 A CA 2.089 54.138 52.037 0.021 0.000 0.627 22 A CB -0.599 18.409 19.000 0.012 0.000 0.818 22 A HN 0.594 nan 8.150 nan 0.000 0.445 23 R N -0.841 119.693 120.500 0.057 0.000 2.073 23 R HA -0.043 4.295 4.340 -0.003 0.000 0.229 23 R C 2.083 178.443 176.300 0.100 0.000 1.120 23 R CA 1.331 57.474 56.100 0.072 0.000 0.967 23 R CB -0.532 29.797 30.300 0.050 0.000 0.862 23 R HN 0.410 nan 8.270 nan 0.000 0.436 24 V N 0.690 120.658 119.914 0.089 0.000 2.295 24 V HA -0.259 3.859 4.120 -0.003 0.000 0.246 24 V C 1.955 178.113 176.094 0.108 0.000 1.049 24 V CA 1.766 64.138 62.300 0.120 0.000 1.024 24 V CB -0.548 31.361 31.823 0.145 0.000 0.648 24 V HN 0.196 nan 8.190 nan 0.000 0.447 25 F N 0.841 120.655 119.950 -0.227 0.000 2.186 25 F HA -0.109 4.415 4.527 -0.004 0.000 0.299 25 F C 2.574 178.340 175.800 -0.057 0.000 1.090 25 F CA 1.528 59.339 58.000 -0.315 0.000 1.307 25 F CB -0.185 38.578 39.000 -0.396 0.000 1.019 25 F HN -0.050 nan 8.300 nan 0.000 0.489 26 R N -0.248 120.316 120.500 0.107 0.000 2.189 26 R HA -0.078 4.260 4.340 -0.003 0.000 0.223 26 R C 2.277 178.583 176.300 0.011 0.000 1.092 26 R CA 0.845 56.968 56.100 0.037 0.000 0.989 26 R CB -0.596 29.755 30.300 0.085 0.000 0.876 26 R HN 0.334 nan 8.270 nan 0.000 0.457 27 A N -0.302 122.569 122.820 0.086 0.000 2.067 27 A HA -0.136 4.183 4.320 -0.003 0.000 0.219 27 A C 1.228 178.826 177.584 0.023 0.000 1.158 27 A CA 0.763 52.834 52.037 0.057 0.000 0.661 27 A CB -0.425 18.583 19.000 0.012 0.000 0.801 27 A HN 0.399 nan 8.150 nan 0.000 0.452 28 W N -0.094 121.124 121.300 -0.136 0.000 2.704 28 W HA 0.049 4.706 4.660 -0.004 0.000 0.266 28 W C 2.547 178.645 176.519 -0.702 0.000 1.266 28 W CA 0.970 58.194 57.345 -0.202 0.000 1.377 28 W CB -0.039 29.303 29.460 -0.195 0.000 1.082 28 W HN 0.391 nan 8.180 nan 0.000 0.608 29 S N -1.791 113.456 115.700 -0.755 0.000 2.524 29 S HA 0.114 4.582 4.470 -0.003 0.000 0.216 29 S C 0.649 174.877 174.600 -0.619 0.000 0.987 29 S CA 0.122 57.463 58.200 -1.431 0.000 0.909 29 S CB -0.398 62.159 63.200 -1.071 0.000 0.781 29 S HN -0.131 nan 8.310 nan 0.000 0.521 30 T N 4.181 118.552 114.554 -0.305 0.000 2.770 30 T HA 0.399 4.747 4.350 -0.003 0.000 0.297 30 T C -2.129 172.519 174.700 -0.086 0.000 0.997 30 T CA -1.396 60.627 62.100 -0.128 0.000 0.949 30 T CB 1.596 70.437 68.868 -0.045 0.000 0.941 30 T HN -0.034 nan 8.240 nan 0.000 0.457 31 P HA -0.159 nan 4.420 nan 0.000 0.216 31 P C 1.521 178.840 177.300 0.033 0.000 1.157 31 P CA 0.926 64.074 63.100 0.079 0.000 0.880 31 P CB 0.345 32.098 31.700 0.089 0.000 0.791 32 E N -0.810 119.392 120.200 0.003 0.000 2.150 32 E HA -0.101 4.248 4.350 -0.003 0.000 0.193 32 E C 1.965 178.518 176.600 -0.080 0.000 0.985 32 E CA 1.287 57.673 56.400 -0.023 0.000 0.814 32 E CB -0.759 28.950 29.700 0.016 0.000 0.752 32 E HN 0.093 nan 8.360 nan 0.000 0.466 33 S N 0.008 115.655 115.700 -0.088 0.000 2.345 33 S HA -0.109 4.359 4.470 -0.003 0.000 0.219 33 S C 1.841 176.118 174.600 -0.537 0.000 1.031 33 S CA 1.281 59.340 58.200 -0.234 0.000 0.984 33 S CB -0.269 62.871 63.200 -0.099 0.000 0.874 33 S HN 0.121 nan 8.310 nan 0.000 0.451 34 K N 2.086 122.210 120.400 -0.460 0.000 2.063 34 K HA -0.050 4.268 4.320 -0.003 0.000 0.208 34 K C 2.184 178.178 176.600 -1.010 0.000 1.048 34 K CA 1.302 57.107 56.287 -0.802 0.000 0.928 34 K CB -0.270 31.979 32.500 -0.418 0.000 0.713 34 K HN 0.176 nan 8.250 nan 0.000 0.442 35 R N 0.354 120.354 120.500 -0.834 0.000 2.105 35 R HA -0.174 4.164 4.340 -0.003 0.000 0.239 35 R C 2.135 178.029 176.300 -0.677 0.000 1.135 35 R CA 1.926 57.394 56.100 -1.053 0.000 0.967 35 R CB -0.149 29.663 30.300 -0.813 0.000 0.861 35 R HN 0.425 nan 8.270 nan 0.000 0.442 36 Q N -0.507 119.011 119.800 -0.470 0.000 2.084 36 Q HA -0.180 4.158 4.340 -0.003 0.000 0.202 36 Q C 1.901 177.783 176.000 -0.197 0.000 0.978 36 Q CA 1.847 57.502 55.803 -0.246 0.000 0.844 36 Q CB -0.193 28.543 28.738 -0.003 0.000 0.898 36 Q HN 0.659 nan 8.270 nan 0.000 0.426 37 W N -1.301 119.779 121.300 -0.368 0.000 2.996 37 W HA 0.124 4.782 4.660 -0.003 0.000 0.270 37 W C 1.216 177.648 176.519 -0.146 0.000 1.280 37 W CA -0.209 56.994 57.345 -0.237 0.000 1.549 37 W CB -0.394 28.891 29.460 -0.292 0.000 1.079 37 W HN -0.003 nan 8.180 nan 0.000 0.629 38 F N 2.443 121.827 119.950 -0.943 0.000 2.383 38 F HA 0.445 4.970 4.527 -0.004 0.000 0.287 38 F C 2.211 177.675 175.800 -0.560 0.000 1.069 38 F CA 1.688 59.147 58.000 -0.902 0.000 1.402 38 F CB -0.700 37.478 39.000 -1.370 0.000 1.116 38 F HN -0.159 nan 8.300 nan 0.000 0.549 39 A N -1.300 121.038 122.820 -0.802 0.000 2.267 39 A HA 0.191 4.509 4.320 -0.003 0.000 0.213 39 A C 0.728 178.035 177.584 -0.463 0.000 1.192 39 A CA 0.317 51.897 52.037 -0.762 0.000 0.851 39 A CB -1.234 17.253 19.000 -0.855 0.000 0.881 39 A HN 0.288 nan 8.150 nan 0.000 0.494 40 C N 2.280 121.328 119.300 -0.420 0.000 2.328 40 C HA 0.583 5.041 4.460 -0.003 0.000 0.446 40 C C -0.515 174.108 174.990 -0.611 0.000 1.090 40 C CA -0.464 58.306 59.018 -0.414 0.000 1.510 40 C CB -2.115 25.392 27.740 -0.388 0.000 1.543 40 C HN 0.483 nan 8.230 nan 0.000 0.533 41 H N -0.681 118.264 119.070 -0.210 0.000 3.140 41 H HA 0.390 4.944 4.556 -0.003 0.000 0.336 41 H C 0.287 175.438 175.328 -0.294 0.000 1.142 41 H CA 0.416 56.325 56.048 -0.233 0.000 1.308 41 H CB 1.534 31.132 29.762 -0.273 0.000 1.970 41 H HN 0.441 nan 8.280 nan 0.000 0.521 42 G N 1.471 110.206 108.800 -0.109 0.000 2.892 42 G HA2 -0.073 3.885 3.960 -0.003 0.000 0.184 42 G HA3 -0.073 3.885 3.960 -0.003 0.000 0.184 42 G C 0.599 175.532 174.900 0.055 0.000 1.238 42 G CA -0.008 45.103 45.100 0.018 0.000 0.722 42 G HN 0.478 nan 8.290 nan 0.000 0.777 43 E N 0.175 120.439 120.200 0.107 0.000 2.463 43 E HA 0.096 4.444 4.350 -0.003 0.000 0.193 43 E C -0.430 176.373 176.600 0.338 0.000 1.041 43 E CA -0.518 55.993 56.400 0.185 0.000 0.879 43 E CB 0.122 29.924 29.700 0.169 0.000 0.997 43 E HN 0.337 nan 8.360 nan 0.000 0.478 44 W N 0.802 122.086 121.300 -0.026 0.000 2.213 44 W HA 0.342 5.000 4.660 -0.004 0.000 0.356 44 W C 0.240 176.739 176.519 -0.033 0.000 1.273 44 W CA -1.203 56.118 57.345 -0.039 0.000 1.391 44 W CB 0.490 29.907 29.460 -0.072 0.000 1.187 44 W HN -0.310 nan 8.180 nan 0.000 0.649 45 V N 4.727 124.746 119.914 0.175 0.000 2.348 45 V HA 0.196 4.314 4.120 -0.003 0.000 0.270 45 V C -1.865 174.290 176.094 0.100 0.000 1.037 45 V CA -1.970 60.386 62.300 0.093 0.000 0.872 45 V CB 0.481 32.327 31.823 0.040 0.000 1.002 45 V HN 0.203 nan 8.190 nan 0.000 0.464 46 P HA 0.236 nan 4.420 nan 0.000 0.276 46 P C 0.220 177.556 177.300 0.060 0.000 1.235 46 P CA 0.072 63.203 63.100 0.052 0.000 0.772 46 P CB 1.600 33.299 31.700 -0.001 0.000 0.871 47 L N 1.526 122.803 121.223 0.092 0.000 2.624 47 L HA 0.330 4.668 4.340 -0.003 0.000 0.222 47 L C 1.060 177.974 176.870 0.074 0.000 1.046 47 L CA 0.505 55.402 54.840 0.095 0.000 0.872 47 L CB 0.401 42.544 42.059 0.139 0.000 1.190 47 L HN 0.407 nan 8.230 nan 0.000 0.487 48 E N -0.766 119.478 120.200 0.073 0.000 2.354 48 E HA 0.263 4.611 4.350 -0.003 0.000 0.283 48 E C -2.021 174.576 176.600 -0.005 0.000 0.938 48 E CA -0.548 55.836 56.400 -0.027 0.000 0.777 48 E CB 2.401 31.988 29.700 -0.188 0.000 1.222 48 E HN -0.046 nan 8.360 nan 0.000 0.423 49 Y N 2.458 122.684 120.300 -0.124 0.000 2.406 49 Y HA 0.751 5.301 4.550 -0.001 0.000 0.340 49 Y C -1.675 174.167 175.900 -0.097 0.000 0.975 49 Y CA -0.348 57.677 58.100 -0.125 0.000 1.056 49 Y CB 1.961 40.337 38.460 -0.141 0.000 1.210 49 Y HN 0.604 nan 8.280 nan 0.000 0.448 50 A N 5.338 127.545 122.820 -1.022 0.000 2.547 50 A HA 0.721 5.040 4.320 -0.003 0.000 0.297 50 A C -2.701 174.468 177.584 -0.691 0.000 1.056 50 A CA -0.586 51.060 52.037 -0.652 0.000 0.688 50 A CB 1.624 20.436 19.000 -0.313 0.000 1.282 50 A HN 0.767 nan 8.150 nan 0.000 0.400 51 L N 1.479 122.500 121.223 -0.336 0.000 2.406 51 L HA 0.743 5.081 4.340 -0.003 0.000 0.272 51 L C -1.473 175.409 176.870 0.020 0.000 0.980 51 L CA -0.091 54.696 54.840 -0.088 0.000 0.831 51 L CB 1.992 44.080 42.059 0.048 0.000 1.253 51 L HN 0.662 nan 8.230 nan 0.000 0.406 52 D N 4.189 124.638 120.400 0.081 0.000 2.462 52 D HA 0.177 4.815 4.640 -0.003 0.000 0.249 52 D C -1.313 175.041 176.300 0.090 0.000 1.117 52 D CA -0.138 53.910 54.000 0.079 0.000 0.900 52 D CB 0.239 41.071 40.800 0.053 0.000 1.039 52 D HN 0.326 nan 8.370 nan 0.000 0.516 53 F N 5.652 125.527 119.950 -0.126 0.000 2.462 53 F HA 0.318 4.846 4.527 0.001 0.000 0.354 53 F C 0.157 175.827 175.800 -0.217 0.000 1.192 53 F CA -0.220 57.585 58.000 -0.325 0.000 1.173 53 F CB -0.179 38.652 39.000 -0.281 0.000 1.402 53 F HN 0.318 nan 8.300 nan 0.000 0.595 54 R N 4.070 124.312 120.500 -0.430 0.000 2.709 54 R HA 0.484 4.822 4.340 -0.003 0.000 0.270 54 R C -3.369 172.817 176.300 -0.190 0.000 1.038 54 R CA -2.240 53.698 56.100 -0.270 0.000 0.872 54 R CB 0.469 30.721 30.300 -0.079 0.000 1.259 54 R HN 0.087 nan 8.270 nan 0.000 0.473 55 P HA 0.065 nan 4.420 nan 0.000 0.264 55 P C 0.618 177.931 177.300 0.022 0.000 1.193 55 P CA 1.702 64.795 63.100 -0.012 0.000 0.763 55 P CB 0.779 32.472 31.700 -0.013 0.000 0.810 56 G N 1.921 110.759 108.800 0.065 0.000 2.217 56 G HA2 -0.172 3.786 3.960 -0.003 0.000 0.246 56 G HA3 -0.172 3.786 3.960 -0.003 0.000 0.246 56 G C 0.635 175.580 174.900 0.074 0.000 0.990 56 G CA -0.134 44.999 45.100 0.055 0.000 0.627 56 G HN 0.887 nan 8.290 nan 0.000 0.522 57 G N -0.044 108.819 108.800 0.105 0.000 2.572 57 G HA2 0.653 4.611 3.960 -0.003 0.000 0.261 57 G HA3 0.653 4.611 3.960 -0.003 0.000 0.261 57 G C 0.341 175.366 174.900 0.208 0.000 1.197 57 G CA 1.022 46.198 45.100 0.127 0.000 0.870 57 G HN 1.380 nan 8.290 nan 0.000 0.548 58 T N -2.175 112.469 114.554 0.151 0.000 2.932 58 T HA 0.687 5.036 4.350 -0.003 0.000 0.289 58 T C -0.667 174.112 174.700 0.131 0.000 1.039 58 T CA -0.840 61.327 62.100 0.112 0.000 1.024 58 T CB 2.506 71.397 68.868 0.039 0.000 1.090 58 T HN 0.583 nan 8.240 nan 0.000 0.496 59 E N 0.381 120.633 120.200 0.087 0.000 2.272 59 E HA 0.516 4.864 4.350 -0.003 0.000 0.269 59 E C -1.132 175.515 176.600 0.078 0.000 0.877 59 E CA -0.970 55.477 56.400 0.079 0.000 0.755 59 E CB 1.510 31.340 29.700 0.217 0.000 1.192 59 E HN 0.633 nan 8.360 nan 0.000 0.422 60 R N 2.827 123.292 120.500 -0.060 0.000 2.621 60 R HA 0.410 4.748 4.340 -0.003 0.000 0.292 60 R C -0.835 175.482 176.300 0.028 0.000 0.969 60 R CA -0.764 55.329 56.100 -0.011 0.000 0.887 60 R CB 1.821 31.916 30.300 -0.340 0.000 1.180 60 R HN 0.513 nan 8.270 nan 0.000 0.450 61 N N 2.526 121.438 118.700 0.352 0.000 2.581 61 N HA 0.217 4.955 4.740 -0.003 0.000 0.279 61 N C -1.614 174.182 175.510 0.477 0.000 1.124 61 N CA -0.379 52.831 53.050 0.268 0.000 0.833 61 N CB 0.956 39.412 38.487 -0.051 0.000 1.338 61 N HN 0.386 nan 8.380 nan 0.000 0.533 62 Y N 1.593 121.952 120.300 0.099 0.000 2.328 62 Y HA 0.453 5.000 4.550 -0.005 0.000 0.337 62 Y C 0.071 176.027 175.900 0.093 0.000 0.966 62 Y CA -0.800 57.365 58.100 0.109 0.000 1.136 62 Y CB 1.854 40.365 38.460 0.084 0.000 1.170 62 Y HN 0.263 nan 8.280 nan 0.000 0.470 63 T N 1.979 116.695 114.554 0.270 0.000 2.909 63 T HA 0.782 5.130 4.350 -0.003 0.000 0.299 63 T C -0.752 174.052 174.700 0.174 0.000 1.073 63 T CA -0.814 61.418 62.100 0.220 0.000 0.999 63 T CB 1.985 71.014 68.868 0.268 0.000 1.098 63 T HN 0.628 nan 8.240 nan 0.000 0.477 64 A N 2.372 125.237 122.820 0.076 0.000 2.292 64 A HA 0.684 5.002 4.320 -0.003 0.000 0.319 64 A C 0.036 177.385 177.584 -0.393 0.000 1.206 64 A CA -0.820 51.170 52.037 -0.078 0.000 0.835 64 A CB 0.244 19.212 19.000 -0.054 0.000 1.164 64 A HN 0.887 nan 8.150 nan 0.000 0.505 65 D N 0.931 120.844 120.400 -0.813 0.000 2.398 65 D HA 0.157 4.795 4.640 -0.003 0.000 0.247 65 D C 1.340 177.194 176.300 -0.743 0.000 1.227 65 D CA 0.393 53.434 54.000 -1.599 0.000 0.980 65 D CB 0.049 39.802 40.800 -1.745 0.000 1.106 65 D HN 0.474 nan 8.370 nan 0.000 0.493 66 T N -3.402 110.780 114.554 -0.620 0.000 3.025 66 T HA -0.141 4.208 4.350 -0.003 0.000 0.270 66 T C 0.534 175.135 174.700 -0.165 0.000 1.126 66 T CA 0.941 62.898 62.100 -0.238 0.000 1.105 66 T CB -0.305 68.511 68.868 -0.087 0.000 0.884 66 T HN 0.447 nan 8.240 nan 0.000 0.522 67 D N 0.745 121.030 120.400 -0.193 0.000 2.363 67 D HA 0.276 4.914 4.640 -0.003 0.000 0.214 67 D C 1.532 177.769 176.300 -0.105 0.000 1.093 67 D CA 0.546 54.479 54.000 -0.113 0.000 0.837 67 D CB 0.358 41.109 40.800 -0.083 0.000 0.948 67 D HN 0.600 nan 8.370 nan 0.000 0.507 68 G N 1.650 110.367 108.800 -0.139 0.000 2.157 68 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.248 68 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.248 68 G C 0.124 174.971 174.900 -0.088 0.000 0.979 68 G CA -0.045 44.995 45.100 -0.101 0.000 0.650 68 G HN 0.313 nan 8.290 nan 0.000 0.529 69 L N 1.204 122.366 121.223 -0.102 0.000 2.360 69 L HA 0.724 5.063 4.340 -0.003 0.000 0.276 69 L C 0.514 177.376 176.870 -0.014 0.000 1.121 69 L CA -0.908 53.892 54.840 -0.066 0.000 0.845 69 L CB 0.944 42.968 42.059 -0.058 0.000 1.143 69 L HN 0.279 nan 8.230 nan 0.000 0.452 70 L N 5.784 126.984 121.223 -0.039 0.000 2.361 70 L HA 0.275 4.613 4.340 -0.003 0.000 0.278 70 L C -0.747 176.111 176.870 -0.019 0.000 1.113 70 L CA 0.317 55.153 54.840 -0.007 0.000 0.849 70 L CB 0.078 42.096 42.059 -0.069 0.000 1.155 70 L HN 0.584 nan 8.230 nan 0.000 0.452 71 H N 4.850 123.904 119.070 -0.026 0.000 2.690 71 H HA 0.616 5.170 4.556 -0.003 0.000 0.289 71 H C -0.184 175.157 175.328 0.022 0.000 1.089 71 H CA 0.013 56.093 56.048 0.054 0.000 1.299 71 H CB 0.986 30.881 29.762 0.221 0.000 1.405 71 H HN 0.728 nan 8.280 nan 0.000 0.463 72 A N 4.268 127.070 122.820 -0.031 0.000 2.267 72 A HA 0.336 4.654 4.320 -0.003 0.000 0.315 72 A C -1.279 176.388 177.584 0.138 0.000 1.297 72 A CA -0.688 51.215 52.037 -0.223 0.000 0.865 72 A CB -0.058 18.504 19.000 -0.731 0.000 1.165 72 A HN 0.704 nan 8.150 nan 0.000 0.513 73 Y N 2.578 123.032 120.300 0.256 0.000 2.335 73 Y HA 0.478 5.029 4.550 0.000 0.000 0.339 73 Y C -0.869 175.252 175.900 0.368 0.000 0.987 73 Y CA -0.568 57.726 58.100 0.323 0.000 1.140 73 Y CB 1.072 39.727 38.460 0.325 0.000 1.173 73 Y HN 0.623 nan 8.280 nan 0.000 0.486 74 D N 5.654 126.035 120.400 -0.032 0.000 2.593 74 D HA 0.557 5.195 4.640 -0.003 0.000 0.251 74 D C -1.257 174.903 176.300 -0.233 0.000 1.140 74 D CA -0.283 53.702 54.000 -0.025 0.000 0.855 74 D CB 1.928 42.786 40.800 0.097 0.000 1.267 74 D HN 0.702 nan 8.370 nan 0.000 0.532 75 A N 2.699 125.386 122.820 -0.222 0.000 2.384 75 A HA 0.787 5.105 4.320 -0.003 0.000 0.312 75 A C -0.497 177.014 177.584 -0.122 0.000 1.113 75 A CA -0.767 51.161 52.037 -0.182 0.000 0.779 75 A CB 1.890 20.717 19.000 -0.289 0.000 1.307 75 A HN 0.511 nan 8.150 nan 0.000 0.436 76 R N 0.980 121.417 120.500 -0.105 0.000 2.502 76 R HA 0.501 4.839 4.340 -0.003 0.000 0.300 76 R C -1.865 174.379 176.300 -0.094 0.000 0.984 76 R CA -0.444 55.617 56.100 -0.065 0.000 0.882 76 R CB 0.895 31.193 30.300 -0.004 0.000 1.180 76 R HN 0.733 nan 8.270 nan 0.000 0.444 77 Y N 4.201 124.538 120.300 0.061 0.000 2.425 77 Y HA 0.097 4.644 4.550 -0.005 0.000 0.331 77 Y C 1.213 177.128 175.900 0.024 0.000 1.157 77 Y CA 0.200 58.332 58.100 0.053 0.000 1.372 77 Y CB 0.843 39.257 38.460 -0.077 0.000 1.253 77 Y HN 0.550 nan 8.280 nan 0.000 0.536 78 I N 0.257 120.925 120.570 0.163 0.000 3.194 78 I HA 0.100 4.268 4.170 -0.003 0.000 0.271 78 I C -0.247 175.909 176.117 0.065 0.000 1.150 78 I CA 0.453 61.800 61.300 0.079 0.000 1.440 78 I CB 0.604 38.625 38.000 0.035 0.000 1.276 78 I HN 0.544 nan 8.210 nan 0.000 0.457 79 D N 0.402 120.852 120.400 0.084 0.000 2.990 79 D HA 0.540 5.178 4.640 -0.003 0.000 0.227 79 D C -1.193 175.150 176.300 0.071 0.000 1.249 79 D CA -0.295 53.737 54.000 0.052 0.000 0.891 79 D CB 1.935 42.755 40.800 0.034 0.000 1.647 79 D HN -0.025 nan 8.370 nan 0.000 0.530 80 I N 3.599 124.190 120.570 0.035 0.000 2.500 80 I HA 0.320 4.488 4.170 -0.003 0.000 0.286 80 I C -0.957 175.217 176.117 0.094 0.000 1.063 80 I CA -1.041 60.300 61.300 0.067 0.000 1.062 80 I CB 2.115 40.037 38.000 -0.130 0.000 1.223 80 I HN 0.182 nan 8.210 nan 0.000 0.435 81 V N 7.636 127.634 119.914 0.139 0.000 2.334 81 V HA 0.311 4.429 4.120 -0.003 0.000 0.281 81 V C -2.263 173.787 176.094 -0.074 0.000 1.016 81 V CA -2.003 60.324 62.300 0.044 0.000 0.832 81 V CB 1.387 33.226 31.823 0.028 0.000 0.999 81 V HN 0.520 nan 8.190 nan 0.000 0.439 82 P HA 0.078 nan 4.420 nan 0.000 0.260 82 P C 0.105 176.887 177.300 -0.863 0.000 1.172 82 P CA 0.777 63.550 63.100 -0.547 0.000 0.760 82 P CB 0.177 31.750 31.700 -0.211 0.000 0.773 83 D N 1.014 120.268 120.400 -1.911 0.000 3.079 83 D HA -0.136 4.502 4.640 -0.003 0.000 0.214 83 D C 0.649 176.707 176.300 -0.404 0.000 1.145 83 D CA 1.991 55.375 54.000 -1.025 0.000 0.958 83 D CB -1.657 38.870 40.800 -0.457 0.000 1.117 83 D HN 0.363 nan 8.370 nan 0.000 0.416 84 T N -1.927 112.484 114.554 -0.238 0.000 3.250 84 T HA 0.185 4.534 4.350 -0.003 0.000 0.265 84 T C 0.611 175.518 174.700 0.345 0.000 0.973 84 T CA 0.282 62.447 62.100 0.108 0.000 1.040 84 T CB 1.558 70.428 68.868 0.003 0.000 1.167 84 T HN 0.170 nan 8.240 nan 0.000 0.471 85 R N 0.277 121.000 120.500 0.371 0.000 2.594 85 R HA 0.628 4.966 4.340 -0.003 0.000 0.265 85 R C -2.340 174.194 176.300 0.390 0.000 1.070 85 R CA -0.505 55.784 56.100 0.314 0.000 0.909 85 R CB 1.355 31.724 30.300 0.116 0.000 1.243 85 R HN 0.166 nan 8.270 nan 0.000 0.455 86 I N 5.227 125.966 120.570 0.282 0.000 2.499 86 I HA 0.431 4.599 4.170 -0.003 0.000 0.288 86 I C -0.615 175.599 176.117 0.162 0.000 1.048 86 I CA -0.714 60.762 61.300 0.295 0.000 1.062 86 I CB 2.166 40.400 38.000 0.391 0.000 1.238 86 I HN 0.436 nan 8.210 nan 0.000 0.426 87 I N 7.009 127.682 120.570 0.171 0.000 2.465 87 I HA 0.455 4.623 4.170 -0.003 0.000 0.291 87 I C -1.158 175.050 176.117 0.152 0.000 1.014 87 I CA -0.801 60.522 61.300 0.038 0.000 1.093 87 I CB 1.697 39.684 38.000 -0.022 0.000 1.267 87 I HN 0.494 nan 8.210 nan 0.000 0.431 88 Y N 4.209 124.479 120.300 -0.050 0.000 2.597 88 Y HA 0.893 5.440 4.550 -0.006 0.000 0.340 88 Y C -1.015 174.836 175.900 -0.082 0.000 1.097 88 Y CA -1.322 56.702 58.100 -0.127 0.000 1.037 88 Y CB 1.252 39.481 38.460 -0.385 0.000 1.305 88 Y HN 0.527 nan 8.280 nan 0.000 0.463 89 A N 2.286 125.145 122.820 0.065 0.000 2.337 89 A HA 0.811 5.130 4.320 -0.003 0.000 0.329 89 A C -1.707 175.958 177.584 0.136 0.000 1.146 89 A CA -0.717 51.323 52.037 0.005 0.000 0.800 89 A CB 0.576 19.543 19.000 -0.055 0.000 1.220 89 A HN 1.150 nan 8.150 nan 0.000 0.472 90 Y N -0.209 120.057 120.300 -0.057 0.000 2.588 90 Y HA 0.747 5.295 4.550 -0.004 0.000 0.343 90 Y C -0.414 175.408 175.900 -0.130 0.000 1.065 90 Y CA -0.895 57.121 58.100 -0.140 0.000 1.038 90 Y CB 1.117 39.426 38.460 -0.250 0.000 1.297 90 Y HN 0.850 nan 8.280 nan 0.000 0.467 94 L N 2.565 123.677 121.223 -0.185 0.000 2.298 94 L HA 0.467 4.805 4.340 -0.003 0.000 0.284 94 L C 1.028 177.798 176.870 -0.167 0.000 1.013 94 L CA -0.063 54.628 54.840 -0.248 0.000 0.824 94 L CB 1.031 42.929 42.059 -0.268 0.000 1.221 94 L HN 1.052 nan 8.230 nan 0.000 0.418 95 G N 3.026 111.732 108.800 -0.157 0.000 2.591 95 G HA2 -0.311 3.647 3.960 -0.003 0.000 0.298 95 G HA3 -0.311 3.647 3.960 -0.003 0.000 0.298 95 G C 0.496 175.333 174.900 -0.105 0.000 1.195 95 G CA 0.019 45.053 45.100 -0.110 0.000 0.989 95 G HN 0.570 nan 8.290 nan 0.000 0.551 96 Q N 1.109 120.863 119.800 -0.076 0.000 2.220 96 Q HA 0.244 4.582 4.340 -0.003 0.000 0.205 96 Q C 0.573 176.538 176.000 -0.059 0.000 0.865 96 Q CA 0.577 56.342 55.803 -0.064 0.000 0.960 96 Q CB 0.463 29.175 28.738 -0.043 0.000 1.097 96 Q HN 0.484 nan 8.270 nan 0.000 0.493 97 T N 1.506 116.020 114.554 -0.068 0.000 2.733 97 T HA 0.281 4.629 4.350 -0.003 0.000 0.294 97 T C 0.107 174.761 174.700 -0.076 0.000 0.956 97 T CA -0.373 61.692 62.100 -0.058 0.000 0.987 97 T CB 1.176 70.016 68.868 -0.047 0.000 0.920 97 T HN 0.086 nan 8.240 nan 0.000 0.470 98 R N 3.519 123.981 120.500 -0.064 0.000 2.347 98 R HA 0.278 4.616 4.340 -0.003 0.000 0.304 98 R C 1.156 177.404 176.300 -0.087 0.000 1.072 98 R CA -0.128 55.927 56.100 -0.075 0.000 0.980 98 R CB 0.161 30.425 30.300 -0.060 0.000 0.986 98 R HN 0.795 nan 8.270 nan 0.000 0.448 99 I N -0.182 120.303 120.570 -0.142 0.000 3.939 99 I HA 0.258 4.426 4.170 -0.003 0.000 0.313 99 I C -0.158 175.899 176.117 -0.101 0.000 1.274 99 I CA -0.334 60.841 61.300 -0.208 0.000 1.301 99 I CB 0.601 38.212 38.000 -0.649 0.000 1.105 99 I HN 0.470 nan 8.210 nan 0.000 0.427 100 S N 0.617 116.252 115.700 -0.109 0.000 2.567 100 S HA 0.859 5.327 4.470 -0.003 0.000 0.270 100 S C -0.921 173.543 174.600 -0.227 0.000 1.152 100 S CA -0.244 57.868 58.200 -0.147 0.000 0.835 100 S CB 1.857 64.986 63.200 -0.119 0.000 1.115 100 S HN 0.521 nan 8.310 nan 0.000 0.459 101 A N 0.951 123.581 122.820 -0.316 0.000 2.475 101 A HA 0.951 5.270 4.320 -0.003 0.000 0.301 101 A C -0.515 176.789 177.584 -0.467 0.000 1.059 101 A CA -0.727 51.093 52.037 -0.362 0.000 0.710 101 A CB 1.829 20.689 19.000 -0.232 0.000 1.288 101 A HN 1.137 nan 8.150 nan 0.000 0.408 102 S N -0.089 115.262 115.700 -0.581 0.000 2.564 102 S HA 0.654 5.123 4.470 -0.003 0.000 0.274 102 S C -1.559 172.826 174.600 -0.359 0.000 1.124 102 S CA -0.457 57.429 58.200 -0.524 0.000 0.869 102 S CB 1.627 64.386 63.200 -0.735 0.000 1.105 102 S HN 1.028 nan 8.310 nan 0.000 0.472 103 L N 2.888 123.936 121.223 -0.290 0.000 2.305 103 L HA 0.749 5.087 4.340 -0.003 0.000 0.284 103 L C -1.334 175.316 176.870 -0.366 0.000 1.013 103 L CA -0.364 54.312 54.840 -0.273 0.000 0.819 103 L CB 1.201 43.133 42.059 -0.211 0.000 1.227 103 L HN 0.479 nan 8.230 nan 0.000 0.417 104 V N 3.903 123.498 119.914 -0.531 0.000 2.459 104 V HA 0.605 4.724 4.120 -0.003 0.000 0.295 104 V C -0.086 175.593 176.094 -0.692 0.000 1.029 104 V CA -0.435 61.409 62.300 -0.760 0.000 0.874 104 V CB 2.022 33.159 31.823 -1.144 0.000 0.985 104 V HN 0.829 nan 8.190 nan 0.000 0.438 105 T N 4.214 118.399 114.554 -0.614 0.000 2.786 105 T HA 0.573 4.921 4.350 -0.003 0.000 0.283 105 T C -0.539 173.856 174.700 -0.509 0.000 0.992 105 T CA -0.366 61.474 62.100 -0.433 0.000 0.954 105 T CB 1.442 70.132 68.868 -0.296 0.000 0.934 105 T HN 0.352 nan 8.240 nan 0.000 0.440 106 V N 2.669 122.329 119.914 -0.424 0.000 2.409 106 V HA 0.813 4.931 4.120 -0.003 0.000 0.291 106 V C -0.010 175.758 176.094 -0.543 0.000 1.020 106 V CA -0.918 61.064 62.300 -0.530 0.000 0.848 106 V CB 1.249 32.673 31.823 -0.665 0.000 0.990 106 V HN 1.056 nan 8.190 nan 0.000 0.430 107 A N 5.119 127.601 122.820 -0.564 0.000 2.343 107 A HA 0.933 5.251 4.320 -0.003 0.000 0.316 107 A C -1.149 176.142 177.584 -0.489 0.000 1.104 107 A CA -0.373 51.438 52.037 -0.377 0.000 0.768 107 A CB 0.824 19.718 19.000 -0.177 0.000 1.213 107 A HN 0.628 nan 8.150 nan 0.000 0.456 108 F N 1.391 121.361 119.950 0.033 0.000 2.482 108 F HA 0.539 5.064 4.527 -0.004 0.000 0.331 108 F C -0.361 175.458 175.800 0.032 0.000 1.115 108 F CA -0.386 57.646 58.000 0.053 0.000 0.955 108 F CB 2.313 41.374 39.000 0.102 0.000 1.136 108 F HN 0.416 nan 8.300 nan 0.000 0.452 109 D N 1.752 122.267 120.400 0.191 0.000 2.780 109 D HA 0.341 4.979 4.640 -0.003 0.000 0.242 109 D C -0.755 175.607 176.300 0.103 0.000 1.135 109 D CA -0.382 53.685 54.000 0.113 0.000 0.859 109 D CB 2.799 43.639 40.800 0.066 0.000 1.530 109 D HN 0.096 nan 8.370 nan 0.000 0.493 110 V N 1.999 121.957 119.914 0.074 0.000 2.572 110 V HA 0.093 4.211 4.120 -0.003 0.000 0.291 110 V C 0.638 176.761 176.094 0.048 0.000 1.039 110 V CA 0.221 62.556 62.300 0.058 0.000 1.055 110 V CB 1.051 32.896 31.823 0.037 0.000 0.969 110 V HN 0.427 nan 8.190 nan 0.000 0.482 111 E N 5.738 125.967 120.200 0.048 0.000 2.232 111 E HA 0.445 4.793 4.350 -0.003 0.000 0.264 111 E C -1.687 174.931 176.600 0.030 0.000 0.973 111 E CA -2.024 54.399 56.400 0.038 0.000 0.849 111 E CB 1.397 31.122 29.700 0.042 0.000 1.198 111 E HN 0.298 nan 8.360 nan 0.000 0.407 112 P HA -0.095 nan 4.420 nan 0.000 0.216 112 P C -0.534 176.778 177.300 0.020 0.000 1.157 112 P CA 1.235 64.347 63.100 0.019 0.000 0.880 112 P CB 0.305 32.015 31.700 0.017 0.000 0.791 113 S N -1.049 114.664 115.700 0.022 0.000 2.596 113 S HA 0.573 5.042 4.470 -0.003 0.000 0.318 113 S C 0.277 174.895 174.600 0.030 0.000 1.097 113 S CA -0.139 58.075 58.200 0.022 0.000 1.080 113 S CB 1.372 64.583 63.200 0.018 0.000 0.991 113 S HN 0.487 nan 8.310 nan 0.000 0.471 114 G N 3.007 111.828 108.800 0.033 0.000 2.542 114 G HA2 -0.165 3.793 3.960 -0.003 0.000 0.235 114 G HA3 -0.165 3.793 3.960 -0.003 0.000 0.235 114 G C -0.577 174.360 174.900 0.062 0.000 1.286 114 G CA -0.346 44.781 45.100 0.045 0.000 0.904 114 G HN 0.811 nan 8.290 nan 0.000 0.577 115 T N 0.494 115.098 114.554 0.083 0.000 2.848 115 T HA 0.635 4.983 4.350 -0.003 0.000 0.285 115 T C 0.479 175.253 174.700 0.122 0.000 0.995 115 T CA -0.303 61.869 62.100 0.120 0.000 0.970 115 T CB 2.050 71.021 68.868 0.171 0.000 0.976 115 T HN 0.777 nan 8.240 nan 0.000 0.441 119 F N 3.910 123.823 119.950 -0.062 0.000 2.388 119 F HA 0.774 5.300 4.527 -0.001 0.000 0.358 119 F C 0.315 176.091 175.800 -0.039 0.000 1.122 119 F CA 0.170 58.144 58.000 -0.043 0.000 1.056 119 F CB 1.596 40.653 39.000 0.094 0.000 1.155 119 F HN 0.473 nan 8.300 nan 0.000 0.461 120 T N 5.583 119.932 114.554 -0.342 0.000 2.792 120 T HA 0.280 4.628 4.350 -0.003 0.000 0.280 120 T C -1.108 173.270 174.700 -0.536 0.000 0.990 120 T CA -0.627 61.297 62.100 -0.293 0.000 0.960 120 T CB 1.348 70.082 68.868 -0.224 0.000 0.939 120 T HN 0.663 nan 8.240 nan 0.000 0.439 121 E N 2.644 122.491 120.200 -0.589 0.000 2.199 121 E HA 0.329 4.678 4.350 -0.003 0.000 0.265 121 E C -1.042 175.251 176.600 -0.511 0.000 0.882 121 E CA -0.661 55.358 56.400 -0.635 0.000 0.759 121 E CB 1.073 30.327 29.700 -0.743 0.000 1.148 121 E HN 0.492 nan 8.360 nan 0.000 0.412 122 Q N 2.693 122.288 119.800 -0.342 0.000 2.372 122 Q HA 0.449 4.787 4.340 -0.003 0.000 0.259 122 Q C -1.252 174.607 176.000 -0.236 0.000 0.993 122 Q CA -0.581 55.084 55.803 -0.231 0.000 0.854 122 Q CB 2.358 30.989 28.738 -0.177 0.000 1.231 122 Q HN 0.350 nan 8.270 nan 0.000 0.462 123 V N 3.184 122.963 119.914 -0.224 0.000 2.864 123 V HA 0.695 4.813 4.120 -0.003 0.000 0.314 123 V C -1.450 174.408 176.094 -0.393 0.000 1.073 123 V CA -0.761 61.319 62.300 -0.366 0.000 0.956 123 V CB 2.267 33.803 31.823 -0.477 0.000 1.023 123 V HN 0.504 nan 8.190 nan 0.000 0.435 124 V N 6.624 126.238 119.914 -0.500 0.000 2.531 124 V HA 0.634 4.752 4.120 -0.003 0.000 0.301 124 V C -1.216 174.560 176.094 -0.530 0.000 1.034 124 V CA -0.438 61.543 62.300 -0.532 0.000 0.865 124 V CB 1.563 33.094 31.823 -0.486 0.000 0.995 124 V HN 0.749 nan 8.190 nan 0.000 0.424 125 F N 6.575 126.463 119.950 -0.102 0.000 2.408 125 F HA 0.617 5.144 4.527 -0.001 0.000 0.344 125 F C 0.218 176.009 175.800 -0.016 0.000 1.112 125 F CA -0.638 57.370 58.000 0.013 0.000 1.096 125 F CB 1.432 40.517 39.000 0.142 0.000 1.129 125 F HN 0.250 nan 8.300 nan 0.000 0.486 126 L N 3.141 124.477 121.223 0.188 0.000 2.317 126 L HA 0.395 4.733 4.340 -0.003 0.000 0.281 126 L C -0.356 176.585 176.870 0.119 0.000 1.024 126 L CA -0.870 54.021 54.840 0.085 0.000 0.810 126 L CB 1.226 43.296 42.059 0.019 0.000 1.240 126 L HN 0.600 nan 8.230 nan 0.000 0.427 127 D N 2.714 123.160 120.400 0.078 0.000 2.772 127 D HA -0.185 4.453 4.640 -0.003 0.000 0.233 127 D C 1.020 177.370 176.300 0.084 0.000 1.143 127 D CA 1.414 55.454 54.000 0.067 0.000 0.700 127 D CB -1.058 39.773 40.800 0.050 0.000 1.076 127 D HN 1.120 nan 8.370 nan 0.000 0.430 128 G N -0.481 108.374 108.800 0.093 0.000 2.157 128 G HA2 -0.393 3.565 3.960 -0.003 0.000 0.248 128 G HA3 -0.393 3.565 3.960 -0.003 0.000 0.248 128 G C 0.135 175.075 174.900 0.066 0.000 0.979 128 G CA 0.162 45.300 45.100 0.062 0.000 0.650 128 G HN 0.581 nan 8.290 nan 0.000 0.529 129 Y N 1.786 122.096 120.300 0.017 0.000 2.745 129 Y HA 0.382 4.931 4.550 -0.002 0.000 0.335 129 Y C 1.066 176.922 175.900 -0.073 0.000 1.212 129 Y CA 0.168 58.267 58.100 -0.001 0.000 1.535 129 Y CB 0.377 38.868 38.460 0.051 0.000 1.220 129 Y HN 0.346 nan 8.280 nan 0.000 0.531 130 G N 5.640 114.055 108.800 -0.642 0.000 2.621 130 G HA2 0.036 3.995 3.960 -0.003 0.000 0.306 130 G HA3 0.036 3.995 3.960 -0.003 0.000 0.306 130 G C 0.335 174.767 174.900 -0.779 0.000 0.893 130 G CA -0.054 44.723 45.100 -0.539 0.000 1.486 130 G HN 0.888 nan 8.290 nan 0.000 0.477 131 D N 3.089 123.020 120.400 -0.782 0.000 2.085 131 D HA -0.138 4.500 4.640 -0.003 0.000 0.199 131 D C 1.339 177.402 176.300 -0.396 0.000 0.981 131 D CA 0.936 54.504 54.000 -0.721 0.000 0.834 131 D CB -0.203 39.787 40.800 -1.350 0.000 0.992 131 D HN 0.516 nan 8.370 nan 0.000 0.457 132 N N -1.159 117.353 118.700 -0.314 0.000 2.721 132 N HA -0.208 4.530 4.740 -0.003 0.000 0.249 132 N C 0.652 176.094 175.510 -0.113 0.000 1.072 132 N CA 0.195 53.145 53.050 -0.166 0.000 0.710 132 N CB -1.295 37.105 38.487 -0.146 0.000 0.993 132 N HN 0.457 nan 8.380 nan 0.000 0.547 133 G N -1.878 106.862 108.800 -0.099 0.000 2.175 133 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.244 133 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.244 133 G C 0.999 175.857 174.900 -0.070 0.000 0.982 133 G CA 0.530 45.594 45.100 -0.059 0.000 0.641 133 G HN 0.871 nan 8.290 nan 0.000 0.527 134 A N -0.029 122.754 122.820 -0.063 0.000 1.969 134 A HA 0.251 4.569 4.320 -0.003 0.000 0.218 134 A C 2.151 179.762 177.584 0.046 0.000 1.169 134 A CA 2.288 54.317 52.037 -0.014 0.000 0.635 134 A CB -0.300 18.699 19.000 -0.001 0.000 0.810 134 A HN 0.583 nan 8.150 nan 0.000 0.445 135 R N -0.307 120.267 120.500 0.123 0.000 2.073 135 R HA -0.052 4.286 4.340 -0.003 0.000 0.229 135 R C 1.893 178.176 176.300 -0.029 0.000 1.120 135 R CA 1.563 57.813 56.100 0.251 0.000 0.967 135 R CB -0.861 29.804 30.300 0.609 0.000 0.862 135 R HN 0.420 nan 8.270 nan 0.000 0.436 136 L N 0.627 121.609 121.223 -0.401 0.000 2.012 136 L HA -0.155 4.183 4.340 -0.003 0.000 0.210 136 L C 2.163 178.825 176.870 -0.347 0.000 1.073 136 L CA 2.147 56.469 54.840 -0.864 0.000 0.748 136 L CB -0.999 40.585 42.059 -0.793 0.000 0.891 136 L HN 0.288 nan 8.230 nan 0.000 0.431 137 Q N -0.118 119.571 119.800 -0.185 0.000 2.084 137 Q HA -0.073 4.265 4.340 -0.003 0.000 0.202 137 Q C 2.124 178.084 176.000 -0.067 0.000 0.978 137 Q CA 2.035 57.776 55.803 -0.103 0.000 0.844 137 Q CB -1.025 27.671 28.738 -0.069 0.000 0.898 137 Q HN 0.565 nan 8.270 nan 0.000 0.426 138 G N -1.288 107.495 108.800 -0.027 0.000 2.422 138 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.218 138 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.218 138 G C 1.368 176.278 174.900 0.017 0.000 1.140 138 G CA 1.228 46.334 45.100 0.010 0.000 0.775 138 G HN 0.443 nan 8.290 nan 0.000 0.545 139 T N 0.801 115.362 114.554 0.012 0.000 2.812 139 T HA -0.015 4.333 4.350 -0.003 0.000 0.264 139 T C 2.188 176.843 174.700 -0.075 0.000 1.042 139 T CA 1.055 63.148 62.100 -0.012 0.000 1.140 139 T CB -0.084 68.820 68.868 0.059 0.000 0.870 139 T HN 0.237 nan 8.240 nan 0.000 0.445 140 E N 0.962 121.116 120.200 -0.077 0.000 2.085 140 E HA -0.096 4.252 4.350 -0.003 0.000 0.194 140 E C 2.212 178.785 176.600 -0.045 0.000 0.994 140 E CA 0.992 57.357 56.400 -0.059 0.000 0.801 140 E CB -0.313 29.352 29.700 -0.058 0.000 0.743 140 E HN 0.519 nan 8.360 nan 0.000 0.453 141 I N 0.488 121.031 120.570 -0.045 0.000 2.286 141 I HA -0.145 4.023 4.170 -0.003 0.000 0.245 141 I C 2.546 178.651 176.117 -0.019 0.000 1.104 141 I CA 1.070 62.341 61.300 -0.048 0.000 1.397 141 I CB -0.487 37.466 38.000 -0.077 0.000 1.072 141 I HN 0.101 nan 8.210 nan 0.000 0.417 142 G N 1.080 109.890 108.800 0.016 0.000 2.422 142 G HA2 -0.173 3.785 3.960 -0.003 0.000 0.218 142 G HA3 -0.173 3.785 3.960 -0.003 0.000 0.218 142 G C 1.686 176.660 174.900 0.124 0.000 1.146 142 G CA 0.424 45.592 45.100 0.113 0.000 0.769 142 G HN 0.270 nan 8.290 nan 0.000 0.547 143 L N 0.417 121.645 121.223 0.010 0.000 2.217 143 L HA 0.009 4.347 4.340 -0.003 0.000 0.211 143 L C 2.224 179.048 176.870 -0.077 0.000 1.107 143 L CA 0.609 55.410 54.840 -0.063 0.000 0.783 143 L CB -0.274 41.751 42.059 -0.056 0.000 0.919 143 L HN 0.078 nan 8.230 nan 0.000 0.442 144 D N 0.210 120.589 120.400 -0.035 0.000 2.144 144 D HA -0.147 4.492 4.640 -0.003 0.000 0.199 144 D C 1.882 178.172 176.300 -0.017 0.000 0.984 144 D CA 0.960 54.943 54.000 -0.029 0.000 0.834 144 D CB -0.191 40.595 40.800 -0.024 0.000 0.955 144 D HN 0.279 nan 8.370 nan 0.000 0.465 145 N N 0.589 119.305 118.700 0.027 0.000 2.244 145 N HA -0.098 4.640 4.740 -0.003 0.000 0.183 145 N C 1.895 177.423 175.510 0.030 0.000 1.016 145 N CA 0.192 53.306 53.050 0.107 0.000 0.866 145 N CB -0.343 38.288 38.487 0.241 0.000 0.980 145 N HN 0.184 nan 8.380 nan 0.000 0.430 146 L N 1.902 122.973 121.223 -0.253 0.000 2.046 146 L HA -0.112 4.226 4.340 -0.003 0.000 0.208 146 L C 1.792 178.463 176.870 -0.332 0.000 1.077 146 L CA 1.739 56.081 54.840 -0.829 0.000 0.747 146 L CB -0.609 40.607 42.059 -1.405 0.000 0.896 146 L HN 0.118 nan 8.230 nan 0.000 0.432 147 E N -0.395 119.700 120.200 -0.176 0.000 2.077 147 E HA -0.219 4.129 4.350 -0.003 0.000 0.193 147 E C 2.284 178.865 176.600 -0.031 0.000 0.989 147 E CA 1.542 57.897 56.400 -0.074 0.000 0.800 147 E CB -0.304 29.370 29.700 -0.043 0.000 0.746 147 E HN 0.539 nan 8.360 nan 0.000 0.452 148 L N 0.169 121.389 121.223 -0.004 0.000 2.093 148 L HA -0.152 4.186 4.340 -0.003 0.000 0.208 148 L C 2.460 179.349 176.870 0.031 0.000 1.085 148 L CA 0.852 55.702 54.840 0.018 0.000 0.755 148 L CB -0.391 41.696 42.059 0.046 0.000 0.904 148 L HN 0.136 nan 8.230 nan 0.000 0.435 149 F N 0.839 120.742 119.950 -0.078 0.000 2.102 149 F HA -0.237 4.289 4.527 -0.002 0.000 0.298 149 F C 2.215 177.969 175.800 -0.076 0.000 1.105 149 F CA 1.560 59.523 58.000 -0.062 0.000 1.239 149 F CB -0.153 38.807 39.000 -0.067 0.000 0.991 149 F HN -0.131 nan 8.300 nan 0.000 0.474 150 L N -0.575 120.632 121.223 -0.028 0.000 2.046 150 L HA -0.220 4.118 4.340 -0.003 0.000 0.208 150 L C 2.402 179.184 176.870 -0.145 0.000 1.077 150 L CA 1.045 55.828 54.840 -0.095 0.000 0.747 150 L CB -0.842 41.215 42.059 -0.005 0.000 0.896 150 L HN 0.040 nan 8.230 nan 0.000 0.432 151 V N -0.097 119.756 119.914 -0.101 0.000 2.332 151 V HA -0.289 3.830 4.120 -0.003 0.000 0.248 151 V C 2.427 178.449 176.094 -0.121 0.000 1.055 151 V CA 1.794 64.043 62.300 -0.085 0.000 1.038 151 V CB -0.624 31.168 31.823 -0.052 0.000 0.651 151 V HN 0.428 nan 8.190 nan 0.000 0.450 152 R N -0.452 119.948 120.500 -0.166 0.000 2.307 152 R HA -0.046 4.293 4.340 -0.003 0.000 0.199 152 R C 2.001 178.157 176.300 -0.240 0.000 1.000 152 R CA 0.621 56.616 56.100 -0.176 0.000 1.023 152 R CB -0.028 30.178 30.300 -0.156 0.000 0.908 152 R HN 0.597 nan 8.270 nan 0.000 0.473 153 E N 0.586 120.591 120.200 -0.324 0.000 2.472 153 E HA 0.025 4.373 4.350 -0.003 0.000 0.196 153 E C -0.419 176.079 176.600 -0.171 0.000 1.033 153 E CA 0.001 56.213 56.400 -0.312 0.000 0.886 153 E CB 0.538 29.943 29.700 -0.493 0.000 0.944 153 E HN 0.029 nan 8.360 nan 0.000 0.492 154 T N 1.076 115.550 114.554 -0.134 0.000 2.946 154 T HA 0.041 4.389 4.350 -0.003 0.000 0.311 154 T C 0.042 174.703 174.700 -0.064 0.000 1.063 154 T CA 0.115 62.166 62.100 -0.081 0.000 1.139 154 T CB 1.257 70.087 68.868 -0.064 0.000 0.994 154 T HN -0.026 nan 8.240 nan 0.000 0.547 155 S N 4.281 119.954 115.700 -0.046 0.000 2.565 155 S HA 0.391 4.860 4.470 -0.003 0.000 0.274 155 S C -1.473 173.110 174.600 -0.028 0.000 1.309 155 S CA -1.169 57.010 58.200 -0.035 0.000 1.043 155 S CB 0.354 63.539 63.200 -0.026 0.000 0.939 155 S HN 0.615 nan 8.310 nan 0.000 0.504 156 P HA 0.185 nan 4.420 nan 0.000 0.274 156 P C 0.814 178.104 177.300 -0.016 0.000 1.260 156 P CA -0.686 62.401 63.100 -0.021 0.000 0.793 156 P CB 0.148 31.837 31.700 -0.020 0.000 1.048 157 I N 0.000 120.562 120.570 -0.014 0.000 2.984 157 I HA 0.000 4.168 4.170 -0.003 0.000 0.288 157 I CA 0.000 61.294 61.300 -0.010 0.000 1.566 157 I CB 0.000 37.995 38.000 -0.009 0.000 1.214 157 I HN 0.000 nan 8.210 nan 0.000 0.494