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 1zsk_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGTASVRG EWPWQVTLHT TRHLcGGSII GNQXXWILTA AHcVESPKIL DATA SEQUENCE RVYSGILNQA EIAEDSFFGV QEIIIHDQYK MAESGYDIAL LKLETTVNYA DATA SEQUENCE DSQRXPISLP SKGDRNIYTD cWVTGWGYRK LRDKXIQNTL QKAKIPLVTN DATA SEQUENCE EEcQKRYGHK ITHKMIcAYR EGKDAcKGDS GGSXXcVWHX XXXLVGITSW DATA SEQUENCE GEGcAQRERP GVYTNVVEYV DWILEKTQAV 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.150 176.117 0.054 0.000 1.063 16 I CA 0.000 61.325 61.300 0.042 0.000 1.566 16 I CB 0.000 38.000 38.000 0.000 0.000 1.214 17 V N 3.954 123.903 119.914 0.058 0.000 2.481 17 V HA 0.683 4.803 4.120 0.000 0.000 0.286 17 V C 1.189 177.307 176.094 0.041 0.000 1.042 17 V CA 0.498 62.830 62.300 0.053 0.000 0.928 17 V CB 1.294 33.151 31.823 0.057 0.000 0.986 17 V HN 1.144 nan 8.190 nan 0.000 0.462 18 G N 3.342 112.159 108.800 0.028 0.000 2.160 18 G HA2 -0.146 3.814 3.960 0.000 0.000 0.251 18 G HA3 -0.146 3.814 3.960 0.000 0.000 0.251 18 G C 0.453 175.367 174.900 0.024 0.000 1.008 18 G CA 0.250 45.358 45.100 0.013 0.000 0.724 18 G HN 1.325 nan 8.290 nan 0.000 0.514 19 G N -1.362 107.462 108.800 0.040 0.000 2.671 19 G HA2 0.951 4.911 3.960 0.000 0.000 0.275 19 G HA3 0.951 4.911 3.960 0.000 0.000 0.275 19 G C 0.127 175.068 174.900 0.068 0.000 1.368 19 G CA 0.677 45.816 45.100 0.065 0.000 1.044 19 G HN 1.429 nan 8.290 nan 0.000 0.543 20 T N -3.808 110.804 114.554 0.096 0.000 2.865 20 T HA 0.690 5.040 4.350 0.000 0.000 0.294 20 T C -0.060 174.681 174.700 0.067 0.000 1.119 20 T CA -0.041 62.108 62.100 0.081 0.000 1.007 20 T CB 1.352 70.282 68.868 0.103 0.000 1.225 20 T HN 1.340 nan 8.240 nan 0.000 0.515 21 A N 1.625 124.472 122.820 0.046 0.000 2.488 21 A HA 0.565 4.885 4.320 0.000 0.000 0.249 21 A C 0.664 178.273 177.584 0.040 0.000 1.083 21 A CA -0.402 51.651 52.037 0.026 0.000 0.768 21 A CB -0.575 18.438 19.000 0.021 0.000 1.017 21 A HN 0.846 nan 8.150 nan 0.000 0.496 22 S N 0.504 116.225 115.700 0.034 0.000 2.632 22 S HA 0.426 4.897 4.470 0.000 0.000 0.267 22 S C 0.235 174.821 174.600 -0.024 0.000 1.276 22 S CA -0.680 57.559 58.200 0.065 0.000 0.998 22 S CB 1.208 64.528 63.200 0.200 0.000 0.953 22 S HN 0.574 nan 8.310 nan 0.000 0.547 23 V N 2.102 121.950 119.914 -0.109 0.000 2.607 23 V HA 0.288 4.408 4.120 0.000 0.000 0.289 23 V C 0.803 176.806 176.094 -0.151 0.000 1.053 23 V CA -0.612 61.608 62.300 -0.132 0.000 0.996 23 V CB 0.912 32.624 31.823 -0.185 0.000 0.995 23 V HN 0.747 nan 8.190 nan 0.000 0.476 24 R N 2.879 123.322 120.500 -0.095 0.000 2.537 24 R HA 0.255 4.595 4.340 0.000 0.000 0.281 24 R C 1.253 177.470 176.300 -0.139 0.000 0.988 24 R CA 1.188 57.240 56.100 -0.079 0.000 1.077 24 R CB -0.150 30.127 30.300 -0.038 0.000 0.932 24 R HN 1.155 nan 8.270 nan 0.000 0.409 25 G N 3.057 111.768 108.800 -0.149 0.000 2.184 25 G HA2 -0.385 3.575 3.960 0.000 0.000 0.264 25 G HA3 -0.385 3.575 3.960 0.000 0.000 0.264 25 G C 0.635 175.305 174.900 -0.384 0.000 0.975 25 G CA 0.626 45.604 45.100 -0.204 0.000 0.642 25 G HN 0.805 nan 8.290 nan 0.000 0.536 26 E N -0.847 119.035 120.200 -0.529 0.000 2.204 26 E HA -0.024 4.326 4.350 0.000 0.000 0.195 26 E C 0.676 176.390 176.600 -1.477 0.000 0.990 26 E CA 0.940 56.754 56.400 -0.977 0.000 0.821 26 E CB -0.061 28.987 29.700 -1.088 0.000 0.750 26 E HN 0.726 nan 8.360 nan 0.000 0.477 27 W N 0.542 121.381 121.300 -0.768 0.000 1.890 27 W HA 0.325 4.986 4.660 0.000 0.000 0.293 27 W C -1.980 173.874 176.519 -1.109 0.000 0.895 27 W CA -1.634 54.921 57.345 -1.317 0.000 1.968 27 W CB 1.180 30.038 29.460 -1.003 0.000 2.198 27 W HN -0.005 nan 8.180 nan 0.000 0.401 28 P HA -0.199 nan 4.420 nan 0.000 0.226 28 P C 0.757 178.002 177.300 -0.092 0.000 1.146 28 P CA 1.593 64.518 63.100 -0.292 0.000 0.773 28 P CB 0.040 31.644 31.700 -0.160 0.000 0.772 29 W N -0.334 120.989 121.300 0.038 0.000 3.077 29 W HA 0.347 5.007 4.660 0.000 0.000 0.266 29 W C 0.767 177.346 176.519 0.101 0.000 1.300 29 W CA -0.466 56.908 57.345 0.049 0.000 1.586 29 W CB -1.357 28.114 29.460 0.019 0.000 1.103 29 W HN -0.148 nan 8.180 nan 0.000 0.652 30 Q N 2.970 122.753 119.800 -0.028 0.000 2.297 30 Q HA 0.334 4.674 4.340 0.000 0.000 0.267 30 Q C -0.226 175.931 176.000 0.262 0.000 1.006 30 Q CA -0.183 55.689 55.803 0.114 0.000 0.896 30 Q CB 1.083 29.788 28.738 -0.055 0.000 1.186 30 Q HN 0.235 nan 8.270 nan 0.000 0.392 31 V N 0.700 120.817 119.914 0.339 0.000 3.074 31 V HA 0.799 4.919 4.120 0.000 0.000 0.314 31 V C -0.469 175.890 176.094 0.441 0.000 1.117 31 V CA -0.662 61.855 62.300 0.362 0.000 1.014 31 V CB 1.957 33.938 31.823 0.263 0.000 1.057 31 V HN 0.766 nan 8.190 nan 0.000 0.438 32 T N 3.014 117.740 114.554 0.286 0.000 2.770 32 T HA 0.600 4.950 4.350 0.000 0.000 0.283 32 T C -0.980 173.864 174.700 0.239 0.000 0.988 32 T CA -0.380 61.836 62.100 0.194 0.000 0.957 32 T CB 0.777 69.426 68.868 -0.365 0.000 0.930 32 T HN 0.993 nan 8.240 nan 0.000 0.443 33 L N 6.826 128.159 121.223 0.183 0.000 2.264 33 L HA 0.514 4.854 4.340 0.000 0.000 0.289 33 L C -0.386 176.571 176.870 0.145 0.000 1.044 33 L CA -0.056 54.860 54.840 0.127 0.000 0.807 33 L CB 0.380 42.461 42.059 0.036 0.000 1.192 33 L HN 0.759 nan 8.230 nan 0.000 0.425 34 H N 2.338 121.403 119.070 -0.008 0.000 2.616 34 H HA 0.433 4.990 4.556 0.000 0.000 0.353 34 H C -0.726 174.565 175.328 -0.061 0.000 1.170 34 H CA -0.871 55.154 56.048 -0.038 0.000 1.212 34 H CB 2.118 31.908 29.762 0.047 0.000 1.653 34 H HN 0.594 nan 8.280 nan 0.000 0.537 35 T N 0.510 115.078 114.554 0.023 0.000 2.885 35 T HA 0.170 4.520 4.350 0.000 0.000 0.285 35 T C -0.167 174.525 174.700 -0.014 0.000 1.019 35 T CA -0.835 61.257 62.100 -0.013 0.000 1.010 35 T CB 0.826 69.673 68.868 -0.035 0.000 1.022 35 T HN 0.705 nan 8.240 nan 0.000 0.466 36 T N 3.243 117.782 114.554 -0.026 0.000 3.151 36 T HA 0.522 4.872 4.350 0.000 0.000 0.332 36 T C 0.123 174.811 174.700 -0.021 0.000 1.245 36 T CA -0.705 61.378 62.100 -0.028 0.000 1.019 36 T CB -0.763 68.076 68.868 -0.047 0.000 1.109 36 T HN 1.137 nan 8.240 nan 0.000 0.621 37 R N -0.164 120.239 120.500 -0.162 0.000 3.379 37 R HA -0.201 4.139 4.340 0.000 0.000 0.456 37 R C -1.125 174.813 176.300 -0.604 0.000 0.806 37 R CA -0.410 55.505 56.100 -0.309 0.000 1.389 37 R CB -1.580 28.634 30.300 -0.144 0.000 2.121 37 R HN 0.789 nan 8.270 nan 0.000 0.499 38 H N 1.542 120.130 119.070 -0.803 0.000 2.886 38 H HA 0.287 4.843 4.556 0.000 0.000 0.329 38 H C 0.727 175.921 175.328 -0.224 0.000 1.044 38 H CA 0.580 56.242 56.048 -0.644 0.000 1.456 38 H CB 1.023 30.557 29.762 -0.379 0.000 1.464 38 H HN 0.492 nan 8.280 nan 0.000 0.573 39 L N 3.809 124.636 121.223 -0.660 0.000 2.433 39 L HA 0.356 4.696 4.340 0.000 0.000 0.200 39 L C -0.281 176.305 176.870 -0.473 0.000 1.059 39 L CA 0.798 55.399 54.840 -0.398 0.000 0.835 39 L CB 0.438 42.372 42.059 -0.209 0.000 1.076 39 L HN 0.691 nan 8.230 nan 0.000 0.481 40 c N -1.525 116.716 118.600 -0.598 0.000 3.318 40 c HA 0.759 5.329 4.570 0.000 0.000 0.322 40 c C 0.456 174.550 174.090 0.007 0.000 1.398 40 c CA -0.657 55.539 56.329 -0.221 0.000 1.339 40 c CB 1.027 43.465 42.510 -0.120 0.000 1.668 40 c HN 0.544 nan 8.230 nan 0.000 0.462 41 G N -0.312 108.622 108.800 0.224 0.000 2.535 41 G HA2 0.767 4.727 3.960 0.000 0.000 0.303 41 G HA3 0.767 4.727 3.960 0.000 0.000 0.303 41 G C -0.307 174.719 174.900 0.210 0.000 1.237 41 G CA 0.250 45.555 45.100 0.342 0.000 0.986 41 G HN 1.446 nan 8.290 nan 0.000 0.494 42 G N -1.814 107.126 108.800 0.234 0.000 2.523 42 G HA2 0.524 4.484 3.960 0.000 0.000 0.291 42 G HA3 0.524 4.484 3.960 0.000 0.000 0.291 42 G C -1.360 173.675 174.900 0.225 0.000 1.450 42 G CA -0.318 44.895 45.100 0.188 0.000 0.790 42 G HN 0.865 nan 8.290 nan 0.000 0.496 43 S N -0.441 115.386 115.700 0.213 0.000 2.521 43 S HA 0.547 5.017 4.470 0.000 0.000 0.295 43 S C -0.168 174.565 174.600 0.222 0.000 1.098 43 S CA -0.477 57.879 58.200 0.260 0.000 0.999 43 S CB 1.440 64.783 63.200 0.238 0.000 1.034 43 S HN 0.558 nan 8.310 nan 0.000 0.483 44 I N 3.770 124.489 120.570 0.249 0.000 2.452 44 I HA 0.195 4.365 4.170 0.000 0.000 0.287 44 I C 0.947 177.165 176.117 0.169 0.000 1.079 44 I CA 0.137 61.557 61.300 0.200 0.000 1.387 44 I CB 0.399 38.519 38.000 0.200 0.000 1.404 44 I HN 0.731 nan 8.210 nan 0.000 0.522 45 I N 2.315 122.988 120.570 0.172 0.000 4.327 45 I HA 0.576 4.746 4.170 0.000 0.000 0.331 45 I C 0.601 176.820 176.117 0.169 0.000 1.348 45 I CA -0.199 61.177 61.300 0.126 0.000 1.152 45 I CB 0.665 38.725 38.000 0.101 0.000 1.151 45 I HN 0.523 nan 8.210 nan 0.000 0.410 46 G N 0.603 109.566 108.800 0.271 0.000 2.623 46 G HA2 0.216 4.176 3.960 0.000 0.000 0.290 46 G HA3 0.216 4.176 3.960 0.000 0.000 0.290 46 G C -0.842 174.257 174.900 0.332 0.000 1.437 46 G CA -0.581 44.728 45.100 0.347 0.000 0.798 46 G HN 0.007 nan 8.290 nan 0.000 0.488 47 N N -0.867 117.981 118.700 0.247 0.000 2.272 47 N HA -0.050 4.690 4.740 0.000 0.000 0.185 47 N C 1.027 176.452 175.510 -0.141 0.000 1.014 47 N CA 1.444 54.474 53.050 -0.033 0.000 0.870 47 N CB 0.208 38.609 38.487 -0.143 0.000 0.975 47 N HN 0.573 nan 8.380 nan 0.000 0.433 52 I N 4.007 124.735 120.570 0.264 0.000 2.406 52 I HA 0.394 4.564 4.170 0.000 0.000 0.290 52 I C -0.599 175.647 176.117 0.216 0.000 0.999 52 I CA -1.098 60.318 61.300 0.194 0.000 1.124 52 I CB 1.356 39.433 38.000 0.128 0.000 1.289 52 I HN 0.340 nan 8.210 nan 0.000 0.441 53 L N 6.296 127.631 121.223 0.186 0.000 2.282 53 L HA 0.656 4.996 4.340 0.000 0.000 0.288 53 L C 0.104 177.050 176.870 0.126 0.000 1.033 53 L CA 0.682 55.621 54.840 0.165 0.000 0.807 53 L CB 1.460 43.607 42.059 0.147 0.000 1.209 53 L HN 0.808 nan 8.230 nan 0.000 0.423 54 T N 3.001 117.609 114.554 0.091 0.000 2.618 54 T HA 0.828 5.179 4.350 0.000 0.000 0.293 54 T C -1.340 173.338 174.700 -0.037 0.000 1.093 54 T CA -0.036 62.088 62.100 0.039 0.000 1.061 54 T CB 1.070 69.958 68.868 0.033 0.000 1.498 54 T HN 0.787 nan 8.240 nan 0.000 0.494 55 A N 0.396 123.150 122.820 -0.110 0.000 2.306 55 A HA 0.755 5.075 4.320 0.000 0.000 0.314 55 A C 1.358 178.740 177.584 -0.337 0.000 1.164 55 A CA 0.194 52.106 52.037 -0.209 0.000 0.822 55 A CB 0.549 19.417 19.000 -0.221 0.000 1.130 55 A HN 1.159 nan 8.150 nan 0.000 0.496 56 A N 1.227 123.795 122.820 -0.421 0.000 1.933 56 A HA -0.142 4.178 4.320 0.000 0.000 0.218 56 A C 1.705 178.962 177.584 -0.544 0.000 1.175 56 A CA 1.682 53.367 52.037 -0.588 0.000 0.628 56 A CB -0.951 17.373 19.000 -1.126 0.000 0.814 56 A HN 1.093 nan 8.150 nan 0.000 0.444 57 H N -2.187 116.641 119.070 -0.404 0.000 2.562 57 H HA 0.037 4.593 4.556 0.000 0.000 0.272 57 H C 0.231 175.539 175.328 -0.033 0.000 1.019 57 H CA 0.815 56.821 56.048 -0.070 0.000 1.160 57 H CB -0.709 29.095 29.762 0.071 0.000 1.334 57 H HN 0.314 nan 8.280 nan 0.000 0.611 58 c N 2.583 120.850 118.600 -0.556 0.000 2.554 58 c HA 0.314 4.884 4.570 0.000 0.000 0.434 58 c C -0.036 173.970 174.090 -0.140 0.000 1.316 58 c CA -0.130 55.980 56.329 -0.366 0.000 1.671 58 c CB -2.237 40.061 42.510 -0.353 0.000 2.172 58 c HN 0.550 nan 8.230 nan 0.000 0.601 59 V N 1.509 121.436 119.914 0.021 0.000 2.838 59 V HA -0.066 4.054 4.120 0.000 0.000 0.415 59 V C 0.275 176.381 176.094 0.020 0.000 0.682 59 V CA -0.044 62.264 62.300 0.015 0.000 1.944 59 V CB -0.826 31.001 31.823 0.007 0.000 2.451 59 V HN 0.652 nan 8.190 nan 0.000 0.482 60 E N 1.603 121.814 120.200 0.018 0.000 2.465 60 E HA 0.433 4.783 4.350 0.000 0.000 0.195 60 E C 0.475 177.086 176.600 0.018 0.000 1.028 60 E CA 0.593 57.005 56.400 0.020 0.000 0.899 60 E CB 1.602 31.313 29.700 0.018 0.000 1.032 60 E HN 0.623 nan 8.360 nan 0.000 0.468 61 S N 0.830 116.538 115.700 0.014 0.000 2.548 61 S HA 0.279 4.749 4.470 0.000 0.000 0.278 61 S C -2.574 172.032 174.600 0.010 0.000 1.150 61 S CA -1.029 57.179 58.200 0.013 0.000 0.907 61 S CB 1.716 64.923 63.200 0.010 0.000 1.108 61 S HN -0.259 nan 8.310 nan 0.000 0.459 62 P HA 0.122 nan 4.420 nan 0.000 0.233 62 P C 0.730 178.035 177.300 0.009 0.000 1.167 62 P CA 0.520 63.626 63.100 0.011 0.000 0.770 62 P CB 0.104 31.811 31.700 0.012 0.000 0.837 63 K N 0.195 120.600 120.400 0.009 0.000 2.209 63 K HA -0.078 4.242 4.320 0.000 0.000 0.204 63 K C 1.718 178.316 176.600 -0.002 0.000 1.048 63 K CA 1.156 57.449 56.287 0.009 0.000 0.940 63 K CB -0.481 32.025 32.500 0.010 0.000 0.729 63 K HN 0.342 nan 8.250 nan 0.000 0.451 64 I N -1.647 118.917 120.570 -0.009 0.000 3.793 64 I HA 0.123 4.293 4.170 0.000 0.000 0.315 64 I C -0.013 176.082 176.117 -0.038 0.000 1.275 64 I CA -0.174 61.112 61.300 -0.024 0.000 1.214 64 I CB 0.030 38.020 38.000 -0.016 0.000 1.018 64 I HN -0.129 nan 8.210 nan 0.000 0.439 65 L N 2.120 123.324 121.223 -0.031 0.000 2.343 65 L HA 0.583 4.923 4.340 0.000 0.000 0.275 65 L C -0.051 176.771 176.870 -0.080 0.000 1.056 65 L CA -0.471 54.349 54.840 -0.033 0.000 0.804 65 L CB 1.317 43.373 42.059 -0.005 0.000 1.203 65 L HN 0.177 nan 8.230 nan 0.000 0.440 66 R N 1.766 122.203 120.500 -0.105 0.000 2.533 66 R HA 0.566 4.906 4.340 0.000 0.000 0.288 66 R C -1.571 174.648 176.300 -0.135 0.000 1.039 66 R CA -0.701 55.239 56.100 -0.266 0.000 0.909 66 R CB 2.669 32.565 30.300 -0.673 0.000 1.195 66 R HN 0.282 nan 8.270 nan 0.000 0.438 67 V N 4.160 124.030 119.914 -0.072 0.000 2.370 67 V HA 0.386 4.506 4.120 0.000 0.000 0.283 67 V C -1.037 175.041 176.094 -0.025 0.000 1.023 67 V CA -0.660 61.669 62.300 0.048 0.000 0.857 67 V CB 1.088 33.005 31.823 0.158 0.000 0.985 67 V HN 0.584 nan 8.190 nan 0.000 0.443 68 Y N 2.786 123.144 120.300 0.096 0.000 2.335 68 Y HA 0.586 5.136 4.550 0.000 0.000 0.338 68 Y C 0.722 176.718 175.900 0.160 0.000 0.977 68 Y CA -0.434 57.714 58.100 0.080 0.000 1.114 68 Y CB 2.068 40.452 38.460 -0.126 0.000 1.182 68 Y HN 0.699 nan 8.280 nan 0.000 0.463 69 S N 0.398 116.315 115.700 0.361 0.000 2.664 69 S HA 0.689 5.159 4.470 0.000 0.000 0.304 69 S C 0.709 175.462 174.600 0.254 0.000 1.099 69 S CA -0.450 57.941 58.200 0.319 0.000 1.003 69 S CB 1.541 64.962 63.200 0.369 0.000 1.092 69 S HN 1.413 nan 8.310 nan 0.000 0.525 70 G N 0.452 109.377 108.800 0.208 0.000 2.249 70 G HA2 -0.174 3.786 3.960 0.000 0.000 0.273 70 G HA3 -0.174 3.786 3.960 0.000 0.000 0.273 70 G C -0.160 174.833 174.900 0.156 0.000 1.036 70 G CA 0.245 45.437 45.100 0.152 0.000 0.824 70 G HN 0.665 nan 8.290 nan 0.000 0.504 71 I N -0.449 120.253 120.570 0.219 0.000 2.392 71 I HA 0.462 4.632 4.170 0.000 0.000 0.295 71 I C 1.046 177.377 176.117 0.356 0.000 0.985 71 I CA -0.786 60.653 61.300 0.232 0.000 1.221 71 I CB 1.440 39.538 38.000 0.163 0.000 1.366 71 I HN 0.100 nan 8.210 nan 0.000 0.467 72 L N 6.282 127.670 121.223 0.274 0.000 2.519 72 L HA 0.361 4.701 4.340 0.000 0.000 0.194 72 L C 0.246 177.348 176.870 0.387 0.000 1.072 72 L CA 1.066 56.067 54.840 0.267 0.000 0.845 72 L CB 0.077 42.208 42.059 0.120 0.000 1.138 72 L HN 0.588 nan 8.230 nan 0.000 0.487 73 N N -0.159 118.689 118.700 0.248 0.000 2.400 73 N HA 0.210 4.950 4.740 0.000 0.000 0.288 73 N C 0.178 175.738 175.510 0.084 0.000 1.024 73 N CA -0.543 52.632 53.050 0.208 0.000 0.894 73 N CB 1.250 39.801 38.487 0.107 0.000 1.173 73 N HN 0.093 nan 8.380 nan 0.000 0.487 74 Q N 1.204 121.013 119.800 0.015 0.000 2.234 74 Q HA -0.159 4.181 4.340 0.000 0.000 0.206 74 Q C 1.617 177.557 176.000 -0.100 0.000 0.980 74 Q CA 0.974 56.681 55.803 -0.160 0.000 0.869 74 Q CB -0.286 28.340 28.738 -0.186 0.000 0.912 74 Q HN 0.794 nan 8.270 nan 0.000 0.436 75 A N 1.042 123.841 122.820 -0.036 0.000 2.070 75 A HA -0.185 4.135 4.320 0.000 0.000 0.220 75 A C 1.790 179.349 177.584 -0.042 0.000 1.159 75 A CA 1.135 53.153 52.037 -0.032 0.000 0.656 75 A CB -0.293 18.704 19.000 -0.005 0.000 0.800 75 A HN 0.412 nan 8.150 nan 0.000 0.453 76 E N -0.453 119.720 120.200 -0.045 0.000 2.338 76 E HA 0.006 4.356 4.350 0.000 0.000 0.197 76 E C -0.147 176.400 176.600 -0.088 0.000 1.007 76 E CA 0.197 56.572 56.400 -0.041 0.000 0.849 76 E CB -0.107 29.584 29.700 -0.015 0.000 0.774 76 E HN 0.644 nan 8.360 nan 0.000 0.506 77 I N 1.628 122.093 120.570 -0.174 0.000 2.301 77 I HA 0.243 4.413 4.170 0.000 0.000 0.292 77 I C 0.087 176.109 176.117 -0.158 0.000 1.046 77 I CA -0.478 60.649 61.300 -0.288 0.000 1.282 77 I CB 0.912 38.529 38.000 -0.637 0.000 1.409 77 I HN -0.025 nan 8.210 nan 0.000 0.484 78 A N 5.288 128.062 122.820 -0.077 0.000 2.483 78 A HA 0.488 4.808 4.320 0.000 0.000 0.286 78 A C 0.743 178.344 177.584 0.028 0.000 1.207 78 A CA -0.596 51.428 52.037 -0.022 0.000 0.764 78 A CB 0.915 19.910 19.000 -0.008 0.000 1.341 78 A HN 0.701 nan 8.150 nan 0.000 0.428 79 E N 0.361 120.582 120.200 0.034 0.000 2.204 79 E HA -0.159 4.191 4.350 0.000 0.000 0.195 79 E C -0.518 176.135 176.600 0.087 0.000 0.990 79 E CA 1.209 57.646 56.400 0.062 0.000 0.821 79 E CB -0.241 29.483 29.700 0.040 0.000 0.750 79 E HN 0.659 nan 8.360 nan 0.000 0.477 80 D N 1.445 121.883 120.400 0.064 0.000 2.500 80 D HA 0.076 4.716 4.640 0.000 0.000 0.219 80 D C -0.553 175.788 176.300 0.068 0.000 1.137 80 D CA -0.455 53.579 54.000 0.056 0.000 0.946 80 D CB 0.576 41.392 40.800 0.027 0.000 1.022 80 D HN -0.093 nan 8.370 nan 0.000 0.518 81 S N 0.756 116.487 115.700 0.051 0.000 2.568 81 S HA 0.877 5.347 4.470 0.000 0.000 0.293 81 S C -0.502 173.979 174.600 -0.199 0.000 1.089 81 S CA -0.951 57.149 58.200 -0.167 0.000 0.945 81 S CB 1.434 64.472 63.200 -0.270 0.000 1.077 81 S HN 0.466 nan 8.310 nan 0.000 0.485 82 F N -1.676 117.967 119.950 -0.512 0.000 2.745 82 F HA 0.836 5.363 4.527 0.000 0.000 0.316 82 F C -2.085 173.273 175.800 -0.736 0.000 1.155 82 F CA -1.982 55.541 58.000 -0.795 0.000 0.937 82 F CB 0.579 38.876 39.000 -1.171 0.000 1.361 82 F HN 0.453 nan 8.300 nan 0.000 0.472 83 F N 1.484 121.389 119.950 -0.075 0.000 2.427 83 F HA 0.685 5.212 4.527 0.000 0.000 0.346 83 F C 0.887 176.748 175.800 0.100 0.000 1.120 83 F CA -0.830 57.129 58.000 -0.068 0.000 1.033 83 F CB 1.539 40.499 39.000 -0.067 0.000 1.126 83 F HN 0.839 nan 8.300 nan 0.000 0.462 84 G N 1.694 110.621 108.800 0.212 0.000 2.572 84 G HA2 0.465 4.425 3.960 0.000 0.000 0.261 84 G HA3 0.465 4.425 3.960 0.000 0.000 0.261 84 G C -1.055 173.908 174.900 0.105 0.000 1.197 84 G CA -0.483 44.739 45.100 0.203 0.000 0.870 84 G HN 0.456 nan 8.290 nan 0.000 0.548 85 V N 0.976 120.927 119.914 0.061 0.000 2.370 85 V HA 0.220 4.340 4.120 0.000 0.000 0.283 85 V C 1.026 177.115 176.094 -0.008 0.000 1.023 85 V CA -0.342 61.965 62.300 0.012 0.000 0.857 85 V CB 1.321 33.153 31.823 0.015 0.000 0.985 85 V HN 0.993 nan 8.190 nan 0.000 0.443 86 Q N 3.515 123.287 119.800 -0.047 0.000 2.250 86 Q HA 0.141 4.481 4.340 0.000 0.000 0.200 86 Q C 0.576 176.556 176.000 -0.033 0.000 0.941 86 Q CA 0.922 56.696 55.803 -0.048 0.000 0.872 86 Q CB 0.653 29.338 28.738 -0.089 0.000 0.965 86 Q HN 0.826 nan 8.270 nan 0.000 0.480 87 E N -0.168 120.010 120.200 -0.036 0.000 2.352 87 E HA 0.347 4.697 4.350 0.000 0.000 0.280 87 E C -1.610 175.014 176.600 0.040 0.000 0.930 87 E CA -0.461 55.943 56.400 0.007 0.000 0.765 87 E CB 1.544 31.254 29.700 0.017 0.000 1.219 87 E HN 0.185 nan 8.360 nan 0.000 0.434 88 I N 5.177 125.782 120.570 0.059 0.000 2.339 88 I HA 0.367 4.537 4.170 0.000 0.000 0.290 88 I C -0.362 175.822 176.117 0.112 0.000 0.994 88 I CA -0.656 60.692 61.300 0.081 0.000 1.191 88 I CB 1.184 39.218 38.000 0.056 0.000 1.343 88 I HN 0.419 nan 8.210 nan 0.000 0.458 89 I N 7.181 127.847 120.570 0.161 0.000 2.354 89 I HA 0.369 4.539 4.170 0.000 0.000 0.286 89 I C -0.302 175.976 176.117 0.267 0.000 1.007 89 I CA -0.498 60.917 61.300 0.192 0.000 1.167 89 I CB 1.102 39.206 38.000 0.172 0.000 1.320 89 I HN 0.324 nan 8.210 nan 0.000 0.458 90 I N 4.966 125.674 120.570 0.229 0.000 2.392 90 I HA 0.217 4.387 4.170 0.000 0.000 0.295 90 I C 0.582 176.880 176.117 0.302 0.000 0.985 90 I CA -0.556 60.868 61.300 0.206 0.000 1.221 90 I CB 1.192 39.273 38.000 0.135 0.000 1.366 90 I HN 0.525 nan 8.210 nan 0.000 0.467 91 H N 6.054 125.192 119.070 0.114 0.000 3.070 91 H HA -0.072 4.484 4.556 0.000 0.000 0.313 91 H C 0.604 176.002 175.328 0.116 0.000 0.997 91 H CA 0.388 56.456 56.048 0.032 0.000 1.438 91 H CB 0.883 30.417 29.762 -0.380 0.000 1.455 91 H HN 0.581 nan 8.280 nan 0.000 0.575 92 D N 2.595 123.100 120.400 0.174 0.000 2.384 92 D HA -0.156 4.484 4.640 0.000 0.000 0.222 92 D C 0.984 177.359 176.300 0.125 0.000 0.976 92 D CA 0.946 55.034 54.000 0.147 0.000 0.915 92 D CB -0.031 40.819 40.800 0.084 0.000 0.896 92 D HN 0.588 nan 8.370 nan 0.000 0.523 93 Q N -1.309 118.620 119.800 0.215 0.000 2.319 93 Q HA 0.027 4.367 4.340 0.000 0.000 0.202 93 Q C -0.357 175.522 176.000 -0.201 0.000 0.896 93 Q CA -0.405 55.278 55.803 -0.201 0.000 0.942 93 Q CB 0.274 28.512 28.738 -0.834 0.000 1.083 93 Q HN 0.422 nan 8.270 nan 0.000 0.510 94 Y N 0.925 121.191 120.300 -0.056 0.000 2.442 94 Y HA -0.001 4.549 4.550 0.000 0.000 0.330 94 Y C 0.623 176.519 175.900 -0.007 0.000 1.129 94 Y CA 0.597 58.697 58.100 0.000 0.000 1.365 94 Y CB 0.665 39.147 38.460 0.038 0.000 1.233 94 Y HN -0.260 nan 8.280 nan 0.000 0.529 95 K N 4.605 124.468 120.400 -0.895 0.000 2.412 95 K HA 0.362 4.682 4.320 0.000 0.000 0.201 95 K C -1.093 174.884 176.600 -1.039 0.000 1.275 95 K CA 1.091 56.930 56.287 -0.746 0.000 0.910 95 K CB 0.511 32.800 32.500 -0.351 0.000 1.346 95 K HN 0.808 nan 8.250 nan 0.000 0.490 96 M N -2.924 116.156 119.600 -0.867 0.000 2.490 96 M HA 0.549 5.029 4.480 0.000 0.000 0.286 96 M C 0.066 176.336 176.300 -0.050 0.000 1.185 96 M CA -0.625 54.434 55.300 -0.402 0.000 0.912 96 M CB 1.746 34.192 32.600 -0.257 0.000 1.744 96 M HN -0.060 nan 8.290 nan 0.000 0.494 97 A N 1.132 124.023 122.820 0.118 0.000 1.896 97 A HA -0.203 4.117 4.320 0.000 0.000 0.220 97 A C 1.647 179.023 177.584 -0.345 0.000 1.206 97 A CA 2.665 54.707 52.037 0.007 0.000 0.647 97 A CB -1.116 17.768 19.000 -0.193 0.000 0.828 97 A HN 0.994 nan 8.150 nan 0.000 0.455 98 E N -0.346 119.420 120.200 -0.724 0.000 2.333 98 E HA -0.056 4.294 4.350 0.000 0.000 0.198 98 E C 1.574 177.908 176.600 -0.443 0.000 1.007 98 E CA 0.952 56.675 56.400 -1.128 0.000 0.845 98 E CB -0.068 29.026 29.700 -1.010 0.000 0.766 98 E HN 0.552 nan 8.360 nan 0.000 0.507 99 S N -0.403 115.164 115.700 -0.222 0.000 2.556 99 S HA 0.276 4.746 4.470 0.000 0.000 0.216 99 S C 0.515 175.134 174.600 0.031 0.000 0.970 99 S CA 0.253 58.406 58.200 -0.078 0.000 0.912 99 S CB 0.881 64.027 63.200 -0.090 0.000 0.790 99 S HN 0.478 nan 8.310 nan 0.000 0.504 100 G N 0.537 109.367 108.800 0.049 0.000 2.610 100 G HA2 -0.147 3.813 3.960 0.000 0.000 0.304 100 G HA3 -0.147 3.813 3.960 0.000 0.000 0.304 100 G C -0.418 174.566 174.900 0.141 0.000 1.309 100 G CA -0.478 44.644 45.100 0.038 0.000 0.906 100 G HN 0.284 nan 8.290 nan 0.000 0.521 101 Y N -1.505 118.782 120.300 -0.021 0.000 3.978 101 Y HA -0.191 4.359 4.550 0.000 0.000 0.219 101 Y C 1.112 176.913 175.900 -0.165 0.000 1.153 101 Y CA 1.378 59.348 58.100 -0.217 0.000 1.718 101 Y CB -1.148 37.147 38.460 -0.276 0.000 1.541 101 Y HN 0.750 nan 8.280 nan 0.000 0.640 102 D N 1.647 122.031 120.400 -0.027 0.000 2.608 102 D HA 0.387 5.027 4.640 0.000 0.000 0.224 102 D C -0.172 175.963 176.300 -0.275 0.000 1.123 102 D CA 0.318 54.258 54.000 -0.100 0.000 1.030 102 D CB -0.352 40.511 40.800 0.105 0.000 1.093 102 D HN 0.459 nan 8.370 nan 0.000 0.497 103 I N 0.793 121.115 120.570 -0.413 0.000 2.752 103 I HA 0.666 4.836 4.170 0.000 0.000 0.295 103 I C -1.799 174.156 176.117 -0.269 0.000 1.219 103 I CA -0.608 60.448 61.300 -0.407 0.000 1.030 103 I CB 1.749 39.296 38.000 -0.755 0.000 1.259 103 I HN 0.223 nan 8.210 nan 0.000 0.423 104 A N 7.188 129.976 122.820 -0.052 0.000 2.572 104 A HA 0.804 5.124 4.320 0.000 0.000 0.295 104 A C -2.080 175.652 177.584 0.246 0.000 1.072 104 A CA -0.538 51.579 52.037 0.134 0.000 0.691 104 A CB 1.745 20.749 19.000 0.006 0.000 1.291 104 A HN 0.636 nan 8.150 nan 0.000 0.404 105 L N 1.281 122.698 121.223 0.324 0.000 2.334 105 L HA 0.603 4.943 4.340 0.000 0.000 0.276 105 L C -0.957 176.083 176.870 0.283 0.000 1.014 105 L CA -0.550 54.474 54.840 0.307 0.000 0.815 105 L CB 1.787 43.997 42.059 0.252 0.000 1.268 105 L HN 0.610 nan 8.230 nan 0.000 0.428 106 L N 3.569 124.956 121.223 0.272 0.000 2.319 106 L HA 0.449 4.789 4.340 0.000 0.000 0.281 106 L C -0.256 176.636 176.870 0.037 0.000 1.005 106 L CA -0.516 54.408 54.840 0.140 0.000 0.828 106 L CB 1.722 43.830 42.059 0.082 0.000 1.227 106 L HN 0.508 nan 8.230 nan 0.000 0.415 107 K N 4.804 125.116 120.400 -0.146 0.000 2.262 107 K HA 0.478 4.798 4.320 0.000 0.000 0.282 107 K C -0.614 175.756 176.600 -0.384 0.000 1.066 107 K CA -0.549 55.350 56.287 -0.647 0.000 0.901 107 K CB 0.741 32.833 32.500 -0.681 0.000 1.089 107 K HN 0.529 nan 8.250 nan 0.000 0.476 108 L N 3.939 124.916 121.223 -0.411 0.000 2.417 108 L HA 0.103 4.443 4.340 0.000 0.000 0.268 108 L C 1.409 178.167 176.870 -0.186 0.000 1.158 108 L CA -0.124 54.582 54.840 -0.223 0.000 0.819 108 L CB 0.790 42.705 42.059 -0.239 0.000 1.112 108 L HN 0.768 nan 8.230 nan 0.000 0.458 109 E N 0.219 120.375 120.200 -0.073 0.000 2.204 109 E HA -0.086 4.264 4.350 0.000 0.000 0.194 109 E C 0.250 176.817 176.600 -0.055 0.000 0.989 109 E CA 1.163 57.528 56.400 -0.060 0.000 0.824 109 E CB 0.209 29.896 29.700 -0.021 0.000 0.756 109 E HN 0.805 nan 8.360 nan 0.000 0.477 110 T N -2.919 111.631 114.554 -0.007 0.000 2.901 110 T HA 0.314 4.664 4.350 0.000 0.000 0.293 110 T C -0.107 174.581 174.700 -0.019 0.000 1.084 110 T CA -0.913 61.196 62.100 0.014 0.000 1.008 110 T CB 2.032 70.945 68.868 0.074 0.000 1.170 110 T HN -0.274 nan 8.240 nan 0.000 0.509 111 T N 1.135 115.663 114.554 -0.044 0.000 2.897 111 T HA 0.455 4.806 4.350 0.000 0.000 0.294 111 T C -0.201 174.437 174.700 -0.104 0.000 1.004 111 T CA -0.390 61.634 62.100 -0.127 0.000 1.106 111 T CB 0.237 69.032 68.868 -0.121 0.000 0.949 111 T HN 0.556 nan 8.240 nan 0.000 0.520 112 V N 6.516 126.250 119.914 -0.300 0.000 2.432 112 V HA 0.270 4.390 4.120 0.000 0.000 0.271 112 V C 0.439 176.393 176.094 -0.234 0.000 1.046 112 V CA -0.917 61.215 62.300 -0.280 0.000 0.945 112 V CB 0.997 32.586 31.823 -0.390 0.000 0.992 112 V HN 0.773 nan 8.190 nan 0.000 0.471 113 N N 4.388 123.069 118.700 -0.031 0.000 2.406 113 N HA 0.243 4.983 4.740 0.000 0.000 0.251 113 N C -0.584 174.959 175.510 0.056 0.000 1.069 113 N CA -0.266 52.744 53.050 -0.067 0.000 0.947 113 N CB 0.642 39.138 38.487 0.016 0.000 1.111 113 N HN 0.459 nan 8.380 nan 0.000 0.497 114 Y N 1.201 121.531 120.300 0.050 0.000 2.480 114 Y HA 0.346 4.897 4.550 0.000 0.000 0.338 114 Y C 0.986 176.917 175.900 0.051 0.000 1.220 114 Y CA -0.823 57.309 58.100 0.054 0.000 1.430 114 Y CB 0.272 38.762 38.460 0.050 0.000 1.311 114 Y HN 0.517 nan 8.280 nan 0.000 0.575 115 A N 1.491 124.448 122.820 0.229 0.000 2.536 115 A HA 0.374 4.694 4.320 0.000 0.000 0.293 115 A C 0.400 178.035 177.584 0.086 0.000 1.119 115 A CA -0.624 51.490 52.037 0.128 0.000 0.654 115 A CB 0.557 19.619 19.000 0.104 0.000 1.291 115 A HN 0.578 nan 8.150 nan 0.000 0.439 116 D N 0.609 121.039 120.400 0.049 0.000 2.265 116 D HA -0.127 4.513 4.640 0.000 0.000 0.208 116 D C 1.886 178.185 176.300 -0.003 0.000 0.977 116 D CA 2.049 56.058 54.000 0.015 0.000 0.871 116 D CB 0.021 40.821 40.800 0.001 0.000 0.925 116 D HN 0.583 nan 8.370 nan 0.000 0.485 117 S N -0.490 115.224 115.700 0.024 0.000 2.524 117 S HA -0.023 4.447 4.470 0.000 0.000 0.216 117 S C 0.750 175.378 174.600 0.048 0.000 0.987 117 S CA -0.302 57.910 58.200 0.020 0.000 0.909 117 S CB 0.171 63.396 63.200 0.041 0.000 0.781 117 S HN 0.351 nan 8.310 nan 0.000 0.521 118 Q N 0.777 120.629 119.800 0.087 0.000 2.371 118 Q HA 0.558 4.898 4.340 0.000 0.000 0.244 118 Q C -1.049 175.039 176.000 0.145 0.000 0.882 118 Q CA -0.968 54.914 55.803 0.132 0.000 0.866 118 Q CB 1.475 30.332 28.738 0.198 0.000 1.399 118 Q HN 0.521 nan 8.270 nan 0.000 0.432 122 I N 0.568 121.063 120.570 -0.126 0.000 2.412 122 I HA 0.395 4.565 4.170 0.000 0.000 0.296 122 I C 0.138 176.092 176.117 -0.271 0.000 0.987 122 I CA -0.263 60.775 61.300 -0.437 0.000 1.180 122 I CB 1.662 39.056 38.000 -1.011 0.000 1.340 122 I HN 0.383 nan 8.210 nan 0.000 0.455 123 S N 7.010 122.541 115.700 -0.281 0.000 2.572 123 S HA 0.359 4.829 4.470 0.000 0.000 0.279 123 S C -0.078 174.479 174.600 -0.072 0.000 1.341 123 S CA -0.503 57.596 58.200 -0.168 0.000 1.043 123 S CB 0.628 63.691 63.200 -0.229 0.000 0.887 123 S HN 0.414 nan 8.310 nan 0.000 0.516 124 L N 3.307 124.548 121.223 0.030 0.000 2.439 124 L HA 0.370 4.710 4.340 0.000 0.000 0.261 124 L C -2.121 174.875 176.870 0.210 0.000 1.153 124 L CA -2.155 52.740 54.840 0.091 0.000 0.808 124 L CB 0.078 42.180 42.059 0.073 0.000 1.126 124 L HN 0.360 nan 8.230 nan 0.000 0.460 125 P HA 0.047 nan 4.420 nan 0.000 0.272 125 P C -0.833 176.511 177.300 0.073 0.000 1.223 125 P CA -0.323 62.838 63.100 0.102 0.000 0.784 125 P CB 0.908 32.643 31.700 0.057 0.000 0.923 126 S N 1.260 116.971 115.700 0.019 0.000 2.578 126 S HA 0.226 4.696 4.470 0.000 0.000 0.283 126 S C 1.025 175.631 174.600 0.010 0.000 1.195 126 S CA -0.547 57.668 58.200 0.025 0.000 1.050 126 S CB 0.642 63.852 63.200 0.017 0.000 1.012 126 S HN 0.262 nan 8.310 nan 0.000 0.511 127 K N 2.615 123.024 120.400 0.016 0.000 2.147 127 K HA -0.049 4.271 4.320 0.000 0.000 0.205 127 K C 1.786 178.382 176.600 -0.006 0.000 1.049 127 K CA 1.290 57.582 56.287 0.010 0.000 0.936 127 K CB -0.542 31.965 32.500 0.013 0.000 0.722 127 K HN 0.816 nan 8.250 nan 0.000 0.446 128 G N 0.700 109.492 108.800 -0.012 0.000 2.956 128 G HA2 -0.123 3.837 3.960 0.000 0.000 0.207 128 G HA3 -0.123 3.837 3.960 0.000 0.000 0.207 128 G C 0.365 175.236 174.900 -0.049 0.000 1.162 128 G CA 0.205 45.289 45.100 -0.026 0.000 0.796 128 G HN 0.143 nan 8.290 nan 0.000 0.527 129 D N -0.489 119.879 120.400 -0.054 0.000 2.440 129 D HA 0.140 4.780 4.640 0.000 0.000 0.216 129 D C 2.147 178.393 176.300 -0.091 0.000 1.150 129 D CA -0.235 53.705 54.000 -0.100 0.000 0.832 129 D CB 0.249 40.979 40.800 -0.116 0.000 0.992 129 D HN 0.176 nan 8.370 nan 0.000 0.502 130 R N 0.609 121.080 120.500 -0.049 0.000 2.235 130 R HA -0.030 4.310 4.340 0.000 0.000 0.213 130 R C 0.276 176.537 176.300 -0.065 0.000 1.059 130 R CA 0.509 56.593 56.100 -0.028 0.000 0.997 130 R CB -0.182 30.112 30.300 -0.010 0.000 0.884 130 R HN 0.162 nan 8.270 nan 0.000 0.462 131 N N 1.175 119.819 118.700 -0.093 0.000 3.298 131 N HA 0.125 4.865 4.740 0.000 0.000 0.292 131 N C -0.803 174.609 175.510 -0.163 0.000 1.271 131 N CA -0.321 52.668 53.050 -0.102 0.000 1.184 131 N CB -0.003 38.434 38.487 -0.083 0.000 1.452 131 N HN 0.125 nan 8.380 nan 0.000 0.534 132 I N -3.132 117.196 120.570 -0.404 0.000 2.608 132 I HA 0.357 4.527 4.170 0.000 0.000 0.280 132 I C -1.650 174.310 176.117 -0.260 0.000 1.186 132 I CA -1.266 59.867 61.300 -0.280 0.000 1.081 132 I CB 0.372 38.287 38.000 -0.141 0.000 1.272 132 I HN -0.076 nan 8.210 nan 0.000 0.460 133 Y N 3.710 123.979 120.300 -0.052 0.000 2.480 133 Y HA 0.460 5.010 4.550 0.000 0.000 0.341 133 Y C 1.583 177.458 175.900 -0.041 0.000 1.031 133 Y CA -0.055 58.020 58.100 -0.042 0.000 1.295 133 Y CB 1.096 39.536 38.460 -0.032 0.000 1.162 133 Y HN 0.729 nan 8.280 nan 0.000 0.523 134 T N -2.829 111.783 114.554 0.098 0.000 3.132 134 T HA 0.151 4.501 4.350 0.000 0.000 0.274 134 T C -0.070 174.665 174.700 0.059 0.000 1.011 134 T CA -0.260 61.867 62.100 0.045 0.000 0.899 134 T CB -0.073 68.804 68.868 0.015 0.000 1.089 134 T HN 0.465 nan 8.240 nan 0.000 0.543 135 D N 1.017 121.484 120.400 0.112 0.000 2.772 135 D HA 0.326 4.966 4.640 0.000 0.000 0.326 135 D C -0.998 175.487 176.300 0.310 0.000 1.207 135 D CA -0.410 53.703 54.000 0.188 0.000 0.777 135 D CB -0.161 40.742 40.800 0.172 0.000 1.169 135 D HN 0.313 nan 8.370 nan 0.000 0.506 136 c N 1.471 120.163 118.600 0.152 0.000 2.358 136 c HA 0.701 5.271 4.570 0.000 0.000 0.342 136 c C -0.551 173.575 174.090 0.061 0.000 1.234 136 c CA -0.572 55.867 56.329 0.185 0.000 1.969 136 c CB -0.132 42.367 42.510 -0.018 0.000 2.346 136 c HN 0.474 nan 8.230 nan 0.000 0.525 137 W N 1.276 122.661 121.300 0.142 0.000 2.936 137 W HA 0.655 5.315 4.660 0.000 0.000 0.338 137 W C -0.567 175.845 176.519 -0.177 0.000 1.121 137 W CA -0.629 56.722 57.345 0.010 0.000 1.209 137 W CB 1.208 30.702 29.460 0.056 0.000 1.420 137 W HN 0.422 nan 8.180 nan 0.000 0.516 138 V N 3.295 123.210 119.914 0.002 0.000 2.555 138 V HA 0.845 4.965 4.120 0.000 0.000 0.302 138 V C -0.439 175.547 176.094 -0.180 0.000 1.038 138 V CA -0.380 61.879 62.300 -0.068 0.000 0.887 138 V CB 1.560 33.407 31.823 0.039 0.000 0.991 138 V HN 0.610 nan 8.190 nan 0.000 0.434 139 T N 2.587 116.967 114.554 -0.289 0.000 2.906 139 T HA 0.994 5.344 4.350 0.000 0.000 0.295 139 T C -0.164 174.360 174.700 -0.293 0.000 1.075 139 T CA -0.272 61.568 62.100 -0.434 0.000 1.005 139 T CB 1.792 70.128 68.868 -0.887 0.000 1.136 139 T HN 1.730 nan 8.240 nan 0.000 0.498 140 G N -0.504 108.068 108.800 -0.381 0.000 2.321 140 G HA2 0.334 4.294 3.960 0.000 0.000 0.298 140 G HA3 0.334 4.294 3.960 0.000 0.000 0.298 140 G C -1.115 173.581 174.900 -0.339 0.000 1.385 140 G CA -0.873 44.056 45.100 -0.284 0.000 0.856 140 G HN 0.689 nan 8.290 nan 0.000 0.584 141 W N 1.155 122.396 121.300 -0.099 0.000 3.223 141 W HA 0.362 5.022 4.660 0.000 0.000 0.389 141 W C 1.208 177.663 176.519 -0.107 0.000 1.118 141 W CA -0.009 57.233 57.345 -0.172 0.000 1.902 141 W CB 0.717 29.937 29.460 -0.400 0.000 1.094 141 W HN 0.825 nan 8.180 nan 0.000 0.666 142 G N 0.144 109.036 108.800 0.154 0.000 2.631 142 G HA2 0.044 4.004 3.960 0.000 0.000 0.271 142 G HA3 0.044 4.004 3.960 0.000 0.000 0.271 142 G C -0.782 174.289 174.900 0.285 0.000 1.302 142 G CA -0.374 44.847 45.100 0.203 0.000 1.002 142 G HN -0.076 nan 8.290 nan 0.000 0.519 143 Y N -0.580 119.756 120.300 0.061 0.000 2.702 143 Y HA 0.080 4.630 4.550 0.000 0.000 0.336 143 Y C 2.007 177.927 175.900 0.033 0.000 1.235 143 Y CA 0.038 58.165 58.100 0.045 0.000 1.492 143 Y CB 0.574 39.061 38.460 0.046 0.000 1.308 143 Y HN 0.437 nan 8.280 nan 0.000 0.589 144 R N 1.409 121.998 120.500 0.147 0.000 2.334 144 R HA 0.114 4.454 4.340 0.000 0.000 0.216 144 R C -0.201 176.146 176.300 0.079 0.000 0.905 144 R CA 0.214 56.364 56.100 0.085 0.000 1.064 144 R CB 0.262 30.586 30.300 0.041 0.000 1.046 144 R HN 0.655 nan 8.270 nan 0.000 0.508 145 K N -1.939 118.527 120.400 0.110 0.000 2.642 145 K HA 0.077 4.397 4.320 0.000 0.000 0.290 145 K C -0.026 176.672 176.600 0.165 0.000 1.006 145 K CA -0.879 55.466 56.287 0.096 0.000 0.869 145 K CB 0.559 33.084 32.500 0.042 0.000 1.499 145 K HN -0.199 nan 8.250 nan 0.000 0.403 146 L N 0.866 122.171 121.223 0.137 0.000 1.987 146 L HA -0.138 4.202 4.340 0.000 0.000 0.230 146 L C 0.188 177.207 176.870 0.249 0.000 1.089 146 L CA 2.004 56.947 54.840 0.171 0.000 0.802 146 L CB -0.325 41.795 42.059 0.103 0.000 0.905 146 L HN 0.648 nan 8.230 nan 0.000 0.441 147 R N 0.882 121.454 120.500 0.120 0.000 2.233 147 R HA 0.350 4.690 4.340 0.000 0.000 0.334 147 R C -0.687 175.536 176.300 -0.128 0.000 1.037 147 R CA -0.202 55.933 56.100 0.057 0.000 0.920 147 R CB 0.404 30.724 30.300 0.033 0.000 1.137 147 R HN 0.395 nan 8.270 nan 0.000 0.492 148 D N 1.148 121.242 120.400 -0.509 0.000 3.561 148 D HA 0.408 5.048 4.640 0.000 0.000 0.302 148 D C -0.803 174.833 176.300 -1.106 0.000 1.417 148 D CA -0.244 53.344 54.000 -0.687 0.000 0.994 148 D CB 1.228 41.725 40.800 -0.505 0.000 1.358 148 D HN 0.328 nan 8.370 nan 0.000 0.626 152 Q N 3.070 122.943 119.800 0.122 0.000 2.260 152 Q HA 0.286 4.626 4.340 0.000 0.000 0.242 152 Q C 0.786 176.905 176.000 0.198 0.000 0.932 152 Q CA -0.221 55.658 55.803 0.127 0.000 0.891 152 Q CB 1.541 30.349 28.738 0.118 0.000 1.222 152 Q HN 0.637 nan 8.270 nan 0.000 0.453 153 N N 0.843 119.631 118.700 0.147 0.000 2.109 153 N HA -0.083 4.657 4.740 0.000 0.000 0.188 153 N C -0.340 175.352 175.510 0.303 0.000 1.034 153 N CA 1.076 54.221 53.050 0.157 0.000 0.846 153 N CB 0.324 38.861 38.487 0.083 0.000 1.010 153 N HN 0.402 nan 8.380 nan 0.000 0.425 154 T N 1.640 116.320 114.554 0.210 0.000 2.806 154 T HA 0.265 4.615 4.350 0.000 0.000 0.290 154 T C -0.252 174.431 174.700 -0.029 0.000 0.966 154 T CA -0.669 61.523 62.100 0.153 0.000 1.060 154 T CB 1.134 70.042 68.868 0.067 0.000 0.927 154 T HN 0.170 nan 8.240 nan 0.000 0.485 155 L N 4.580 125.652 121.223 -0.253 0.000 2.584 155 L HA 0.084 4.424 4.340 0.000 0.000 0.272 155 L C 0.236 176.874 176.870 -0.386 0.000 1.195 155 L CA 0.682 55.025 54.840 -0.829 0.000 0.920 155 L CB 0.102 41.648 42.059 -0.854 0.000 1.173 155 L HN 0.506 nan 8.230 nan 0.000 0.489 156 Q N 5.114 124.695 119.800 -0.364 0.000 2.205 156 Q HA 0.489 4.829 4.340 0.000 0.000 0.249 156 Q C -0.752 175.152 176.000 -0.160 0.000 0.948 156 Q CA -0.549 55.158 55.803 -0.160 0.000 0.895 156 Q CB 1.865 30.550 28.738 -0.090 0.000 1.249 156 Q HN 0.710 nan 8.270 nan 0.000 0.458 157 K N -1.308 119.090 120.400 -0.004 0.000 2.477 157 K HA 0.901 5.221 4.320 0.000 0.000 0.255 157 K C -1.609 175.133 176.600 0.235 0.000 0.952 157 K CA -1.045 55.291 56.287 0.081 0.000 0.826 157 K CB 2.129 34.799 32.500 0.283 0.000 1.331 157 K HN 0.490 nan 8.250 nan 0.000 0.437 158 A N 1.918 124.894 122.820 0.261 0.000 2.488 158 A HA 0.410 4.730 4.320 0.000 0.000 0.295 158 A C -1.596 175.899 177.584 -0.149 0.000 1.045 158 A CA -0.886 51.218 52.037 0.111 0.000 0.703 158 A CB 1.669 20.701 19.000 0.053 0.000 1.271 158 A HN 0.750 nan 8.150 nan 0.000 0.400 159 K N 2.729 122.747 120.400 -0.636 0.000 2.276 159 K HA 0.660 4.980 4.320 0.000 0.000 0.285 159 K C -1.186 175.179 176.600 -0.392 0.000 1.062 159 K CA -0.092 55.531 56.287 -1.107 0.000 0.918 159 K CB 0.293 31.911 32.500 -1.471 0.000 1.055 159 K HN 0.624 nan 8.250 nan 0.000 0.477 160 I N 6.684 127.035 120.570 -0.365 0.000 2.569 160 I HA 0.339 4.509 4.170 0.000 0.000 0.290 160 I C -2.255 173.633 176.117 -0.381 0.000 1.088 160 I CA -2.525 58.572 61.300 -0.338 0.000 1.047 160 I CB 2.227 40.104 38.000 -0.205 0.000 1.237 160 I HN 0.589 nan 8.210 nan 0.000 0.421 161 P HA 0.249 nan 4.420 nan 0.000 0.279 161 P C -0.902 176.243 177.300 -0.258 0.000 1.239 161 P CA -0.512 62.388 63.100 -0.332 0.000 0.789 161 P CB 1.332 32.819 31.700 -0.355 0.000 0.933 162 L N 3.094 124.223 121.223 -0.157 0.000 2.436 162 L HA 0.249 4.589 4.340 0.000 0.000 0.265 162 L C 0.724 177.538 176.870 -0.092 0.000 1.168 162 L CA -0.162 54.610 54.840 -0.114 0.000 0.815 162 L CB 0.628 42.656 42.059 -0.051 0.000 1.109 162 L HN 0.285 nan 8.230 nan 0.000 0.462 163 V N -1.699 118.175 119.914 -0.067 0.000 2.864 163 V HA 0.799 4.919 4.120 0.000 0.000 0.314 163 V C 0.135 176.217 176.094 -0.021 0.000 1.073 163 V CA -0.749 61.524 62.300 -0.046 0.000 0.956 163 V CB 1.450 33.249 31.823 -0.040 0.000 1.023 163 V HN 0.881 nan 8.190 nan 0.000 0.435 164 T N -0.173 114.374 114.554 -0.012 0.000 2.856 164 T HA 0.185 4.535 4.350 0.000 0.000 0.306 164 T C 0.910 175.617 174.700 0.012 0.000 1.062 164 T CA 0.548 62.648 62.100 -0.000 0.000 1.083 164 T CB 0.105 68.972 68.868 -0.001 0.000 0.984 164 T HN 0.775 nan 8.240 nan 0.000 0.542 165 N N 0.660 119.372 118.700 0.021 0.000 2.166 165 N HA -0.134 4.606 4.740 0.000 0.000 0.186 165 N C 1.881 177.416 175.510 0.042 0.000 1.019 165 N CA 1.192 54.263 53.050 0.035 0.000 0.856 165 N CB 0.006 38.521 38.487 0.046 0.000 0.993 165 N HN 0.722 nan 8.380 nan 0.000 0.426 166 E N 0.820 121.040 120.200 0.032 0.000 2.077 166 E HA -0.225 4.125 4.350 0.000 0.000 0.193 166 E C 1.745 178.365 176.600 0.034 0.000 0.989 166 E CA 0.930 57.350 56.400 0.033 0.000 0.800 166 E CB -0.010 29.703 29.700 0.021 0.000 0.746 166 E HN 0.274 nan 8.360 nan 0.000 0.452 167 E N 0.847 121.061 120.200 0.024 0.000 2.077 167 E HA -0.172 4.178 4.350 0.000 0.000 0.193 167 E C 2.020 178.640 176.600 0.034 0.000 0.989 167 E CA 1.043 57.454 56.400 0.019 0.000 0.800 167 E CB -0.565 29.137 29.700 0.005 0.000 0.746 167 E HN 0.215 nan 8.360 nan 0.000 0.452 168 c N 0.305 118.935 118.600 0.050 0.000 2.432 168 c HA -0.111 4.459 4.570 0.000 0.000 0.277 168 c C 2.717 176.903 174.090 0.161 0.000 1.249 168 c CA 1.513 57.900 56.329 0.097 0.000 1.725 168 c CB -1.057 41.495 42.510 0.070 0.000 2.028 168 c HN 0.594 nan 8.230 nan 0.000 0.477 169 Q N 1.274 121.150 119.800 0.128 0.000 2.152 169 Q HA -0.231 4.109 4.340 0.000 0.000 0.206 169 Q C 2.119 178.200 176.000 0.134 0.000 0.985 169 Q CA 2.230 58.125 55.803 0.153 0.000 0.863 169 Q CB -0.555 28.249 28.738 0.110 0.000 0.904 169 Q HN 0.750 nan 8.270 nan 0.000 0.422 170 K N -0.974 119.473 120.400 0.079 0.000 2.283 170 K HA -0.070 4.250 4.320 0.000 0.000 0.202 170 K C 1.254 177.860 176.600 0.009 0.000 1.048 170 K CA 0.728 57.041 56.287 0.043 0.000 0.948 170 K CB 0.202 32.716 32.500 0.023 0.000 0.742 170 K HN 0.051 nan 8.250 nan 0.000 0.458 171 R N -0.603 119.889 120.500 -0.013 0.000 2.280 171 R HA 0.098 4.438 4.340 0.000 0.000 0.195 171 R C -0.223 175.845 176.300 -0.385 0.000 0.935 171 R CA 0.425 56.411 56.100 -0.190 0.000 1.033 171 R CB 0.138 30.294 30.300 -0.240 0.000 0.964 171 R HN 0.131 nan 8.270 nan 0.000 0.489 172 Y N -0.991 119.352 120.300 0.072 0.000 2.442 172 Y HA 0.333 4.883 4.550 0.000 0.000 0.344 172 Y C 1.409 177.429 175.900 0.201 0.000 0.976 172 Y CA -0.555 57.640 58.100 0.159 0.000 1.040 172 Y CB 1.958 40.508 38.460 0.151 0.000 1.228 172 Y HN 0.153 nan 8.280 nan 0.000 0.451 173 G N 1.146 110.058 108.800 0.187 0.000 2.418 173 G HA2 -0.353 3.607 3.960 0.000 0.000 0.320 173 G HA3 -0.353 3.607 3.960 0.000 0.000 0.320 173 G C 0.032 174.894 174.900 -0.064 0.000 1.013 173 G CA 1.653 46.783 45.100 0.051 0.000 0.687 173 G HN 0.741 nan 8.290 nan 0.000 0.550 174 H N -1.773 117.390 119.070 0.154 0.000 2.693 174 H HA 0.669 5.225 4.556 0.000 0.000 0.348 174 H C 0.052 175.453 175.328 0.120 0.000 1.222 174 H CA -0.717 55.409 56.048 0.130 0.000 1.270 174 H CB 1.226 31.125 29.762 0.229 0.000 1.798 174 H HN 0.054 nan 8.280 nan 0.000 0.592 175 K N 1.870 122.412 120.400 0.236 0.000 2.464 175 K HA 0.258 4.578 4.320 0.000 0.000 0.252 175 K C -1.166 175.538 176.600 0.173 0.000 1.000 175 K CA -0.493 55.889 56.287 0.157 0.000 0.951 175 K CB 0.299 32.852 32.500 0.089 0.000 1.183 175 K HN 0.399 nan 8.250 nan 0.000 0.445 176 I N 5.150 125.821 120.570 0.169 0.000 2.294 176 I HA 0.023 4.193 4.170 0.000 0.000 0.295 176 I C 1.072 177.245 176.117 0.093 0.000 1.098 176 I CA -0.045 61.335 61.300 0.133 0.000 1.277 176 I CB -0.075 37.993 38.000 0.114 0.000 1.434 176 I HN 0.640 nan 8.210 nan 0.000 0.498 177 T N 2.896 117.487 114.554 0.063 0.000 2.824 177 T HA 0.193 4.543 4.350 0.000 0.000 0.277 177 T C 1.531 176.242 174.700 0.018 0.000 0.975 177 T CA -0.351 61.771 62.100 0.037 0.000 0.966 177 T CB 0.859 69.692 68.868 -0.058 0.000 1.054 177 T HN 0.665 nan 8.240 nan 0.000 0.533 178 H N -0.190 118.865 119.070 -0.025 0.000 2.563 178 H HA 0.178 4.734 4.556 0.000 0.000 0.272 178 H C 0.892 176.182 175.328 -0.064 0.000 1.005 178 H CA 0.399 56.426 56.048 -0.036 0.000 1.171 178 H CB -0.181 29.558 29.762 -0.038 0.000 1.351 178 H HN 0.636 nan 8.280 nan 0.000 0.602 179 K N 0.454 120.584 120.400 -0.450 0.000 2.417 179 K HA 0.244 4.564 4.320 0.000 0.000 0.196 179 K C 0.116 176.640 176.600 -0.128 0.000 1.023 179 K CA 0.052 56.106 56.287 -0.388 0.000 1.122 179 K CB 0.462 32.605 32.500 -0.594 0.000 0.850 179 K HN 0.278 nan 8.250 nan 0.000 0.521 180 M N 0.682 120.242 119.600 -0.067 0.000 2.662 180 M HA 0.485 4.965 4.480 0.000 0.000 0.310 180 M C -1.003 175.305 176.300 0.013 0.000 1.204 180 M CA -0.849 54.451 55.300 0.001 0.000 0.891 180 M CB 2.597 35.206 32.600 0.016 0.000 1.732 180 M HN -0.085 nan 8.290 nan 0.000 0.467 181 I N 0.641 121.229 120.570 0.030 0.000 2.656 181 I HA 0.557 4.727 4.170 0.000 0.000 0.292 181 I C -1.569 174.579 176.117 0.051 0.000 1.144 181 I CA -0.399 60.917 61.300 0.027 0.000 1.038 181 I CB 1.510 39.521 38.000 0.017 0.000 1.244 181 I HN 0.798 nan 8.210 nan 0.000 0.420 182 c N 5.457 124.067 118.600 0.017 0.000 2.562 182 c HA 1.006 5.576 4.570 0.000 0.000 0.332 182 c C 0.015 174.103 174.090 -0.002 0.000 1.201 182 c CA -0.470 55.881 56.329 0.037 0.000 1.803 182 c CB 1.009 43.508 42.510 -0.018 0.000 2.328 182 c HN 0.843 nan 8.230 nan 0.000 0.500 183 A N 0.844 123.686 122.820 0.036 0.000 2.488 183 A HA 0.755 5.075 4.320 0.000 0.000 0.298 183 A C -1.842 175.714 177.584 -0.048 0.000 1.044 183 A CA -0.353 51.640 52.037 -0.074 0.000 0.693 183 A CB 0.657 19.535 19.000 -0.203 0.000 1.272 183 A HN 0.766 nan 8.150 nan 0.000 0.402 184 Y N 0.936 121.222 120.300 -0.024 0.000 2.360 184 Y HA 0.491 5.041 4.550 0.000 0.000 0.337 184 Y C 1.540 177.426 175.900 -0.024 0.000 1.039 184 Y CA -0.442 57.642 58.100 -0.028 0.000 1.109 184 Y CB 1.905 40.346 38.460 -0.031 0.000 1.201 184 Y HN 0.952 nan 8.280 nan 0.000 0.458 185 R N 1.852 122.421 120.500 0.115 0.000 2.119 185 R HA -0.193 4.147 4.340 0.000 0.000 0.246 185 R C 1.620 177.953 176.300 0.055 0.000 1.146 185 R CA 2.318 58.452 56.100 0.056 0.000 0.962 185 R CB -0.023 30.300 30.300 0.038 0.000 0.863 185 R HN 0.807 nan 8.270 nan 0.000 0.442 186 E N 0.087 120.333 120.200 0.077 0.000 2.489 186 E HA 0.069 4.419 4.350 0.000 0.000 0.193 186 E C 0.340 176.962 176.600 0.036 0.000 1.057 186 E CA 0.663 57.085 56.400 0.037 0.000 0.866 186 E CB -0.208 29.498 29.700 0.010 0.000 0.916 186 E HN 0.402 nan 8.360 nan 0.000 0.500 187 G N 2.106 110.958 108.800 0.088 0.000 2.892 187 G HA2 -0.286 3.674 3.960 0.000 0.000 0.686 187 G HA3 -0.286 3.674 3.960 0.000 0.000 0.686 187 G C -0.723 174.200 174.900 0.039 0.000 1.244 187 G CA 0.032 45.181 45.100 0.082 0.000 0.947 187 G HN 0.290 nan 8.290 nan 0.000 0.584 188 K N 0.430 120.869 120.400 0.066 0.000 7.008 188 K HA -0.052 4.268 4.320 0.000 0.000 0.643 188 K C -0.196 176.491 176.600 0.145 0.000 2.544 188 K CA 1.824 58.177 56.287 0.110 0.000 1.902 188 K CB -0.056 32.542 32.500 0.165 0.000 1.909 188 K HN 1.191 nan 8.250 nan 0.000 0.285 189 D N -0.465 119.993 120.400 0.097 0.000 2.755 189 D HA 0.545 5.185 4.640 0.000 0.000 0.277 189 D C -1.528 174.815 176.300 0.072 0.000 1.261 189 D CA 0.220 54.274 54.000 0.089 0.000 0.759 189 D CB 1.137 41.980 40.800 0.070 0.000 1.279 189 D HN 0.493 nan 8.370 nan 0.000 0.420 190 A N 0.043 122.905 122.820 0.070 0.000 2.272 190 A HA 0.749 5.069 4.320 0.000 0.000 0.275 190 A C 0.017 177.607 177.584 0.011 0.000 1.096 190 A CA -0.121 51.942 52.037 0.044 0.000 0.822 190 A CB 0.712 19.733 19.000 0.035 0.000 1.088 190 A HN 0.694 nan 8.150 nan 0.000 0.495 191 c N -0.819 117.788 118.600 0.011 0.000 3.316 191 c HA 0.599 5.169 4.570 0.000 0.000 0.360 191 c C -0.138 173.913 174.090 -0.065 0.000 1.560 191 c CA -0.812 55.512 56.329 -0.007 0.000 1.229 191 c CB 1.011 43.556 42.510 0.059 0.000 1.823 191 c HN 1.096 nan 8.230 nan 0.000 0.440 192 K N 0.542 120.823 120.400 -0.199 0.000 2.524 192 K HA 0.395 4.715 4.320 0.000 0.000 0.279 192 K C 1.027 177.451 176.600 -0.293 0.000 0.993 192 K CA 1.804 57.887 56.287 -0.341 0.000 1.030 192 K CB -0.047 32.038 32.500 -0.691 0.000 0.891 192 K HN 1.562 nan 8.250 nan 0.000 0.488 193 G N 3.407 112.166 108.800 -0.069 0.000 2.258 193 G HA2 -0.221 3.739 3.960 0.000 0.000 0.233 193 G HA3 -0.221 3.739 3.960 0.000 0.000 0.233 193 G C 0.472 175.542 174.900 0.284 0.000 1.006 193 G CA 0.298 45.492 45.100 0.156 0.000 0.620 193 G HN 0.767 nan 8.290 nan 0.000 0.511 194 D N 1.169 121.663 120.400 0.156 0.000 2.354 194 D HA 0.205 4.845 4.640 0.000 0.000 0.209 194 D C 1.282 177.672 176.300 0.149 0.000 1.015 194 D CA 0.687 54.783 54.000 0.159 0.000 0.867 194 D CB 0.145 40.995 40.800 0.083 0.000 0.933 194 D HN 0.375 nan 8.370 nan 0.000 0.520 195 S N -0.211 115.570 115.700 0.136 0.000 2.599 195 S HA 0.227 4.697 4.470 0.000 0.000 0.303 195 S C 1.628 176.278 174.600 0.083 0.000 1.267 195 S CA 0.883 59.169 58.200 0.142 0.000 1.055 195 S CB 0.768 64.103 63.200 0.226 0.000 0.790 195 S HN 0.496 nan 8.310 nan 0.000 0.500 196 G N 2.206 111.043 108.800 0.061 0.000 2.253 196 G HA2 -0.233 3.727 3.960 0.000 0.000 0.251 196 G HA3 -0.233 3.727 3.960 0.000 0.000 0.251 196 G C 0.613 175.580 174.900 0.111 0.000 0.998 196 G CA 0.315 45.441 45.100 0.044 0.000 0.621 196 G HN 1.164 nan 8.290 nan 0.000 0.524 197 G N -0.377 108.506 108.800 0.137 0.000 2.443 197 G HA2 0.544 4.504 3.960 0.000 0.000 0.286 197 G HA3 0.544 4.504 3.960 0.000 0.000 0.286 197 G C 0.330 175.320 174.900 0.149 0.000 1.393 197 G CA 1.408 46.594 45.100 0.145 0.000 1.080 197 G HN 1.585 nan 8.290 nan 0.000 0.566 202 V N 1.806 121.624 119.914 -0.161 0.000 3.233 202 V HA -0.259 3.861 4.120 0.000 0.000 0.265 202 V C 0.202 176.155 176.094 -0.234 0.000 1.650 202 V CA 1.289 63.498 62.300 -0.150 0.000 1.577 202 V CB -0.172 31.603 31.823 -0.080 0.000 0.822 202 V HN 0.592 nan 8.190 nan 0.000 0.416 203 W N 4.894 126.092 121.300 -0.170 0.000 2.238 203 W HA 0.537 5.197 4.660 0.000 0.000 0.321 203 W C 0.537 176.766 176.519 -0.483 0.000 1.293 203 W CA 0.059 57.272 57.345 -0.220 0.000 1.204 203 W CB 0.418 29.705 29.460 -0.289 0.000 1.167 203 W HN 0.649 nan 8.180 nan 0.000 0.553 210 V N 1.775 121.616 119.914 -0.122 0.000 2.407 210 V HA 0.444 4.564 4.120 0.000 0.000 0.245 210 V C 1.289 177.335 176.094 -0.079 0.000 1.041 210 V CA 1.641 63.834 62.300 -0.177 0.000 1.040 210 V CB -0.208 31.377 31.823 -0.396 0.000 0.671 210 V HN 0.794 nan 8.190 nan 0.000 0.455 211 G N -1.227 107.531 108.800 -0.069 0.000 2.725 211 G HA2 0.699 4.659 3.960 0.000 0.000 0.288 211 G HA3 0.699 4.659 3.960 0.000 0.000 0.288 211 G C -1.630 173.334 174.900 0.106 0.000 1.399 211 G CA -0.639 44.472 45.100 0.018 0.000 0.859 211 G HN 0.054 nan 8.290 nan 0.000 0.479 212 I N 0.836 121.520 120.570 0.190 0.000 2.436 212 I HA 0.247 4.417 4.170 0.000 0.000 0.289 212 I C 0.175 176.437 176.117 0.242 0.000 1.010 212 I CA -0.608 60.800 61.300 0.180 0.000 1.098 212 I CB 2.268 40.316 38.000 0.080 0.000 1.266 212 I HN 0.296 nan 8.210 nan 0.000 0.434 213 T N 3.927 118.624 114.554 0.239 0.000 2.822 213 T HA -0.018 4.332 4.350 0.000 0.000 0.288 213 T C 0.818 175.499 174.700 -0.032 0.000 0.991 213 T CA 0.492 62.583 62.100 -0.014 0.000 1.176 213 T CB 0.739 69.637 68.868 0.051 0.000 0.951 213 T HN 0.766 nan 8.240 nan 0.000 0.526 214 S N 3.304 118.894 115.700 -0.183 0.000 3.148 214 S HA 0.414 4.884 4.470 0.000 0.000 0.246 214 S C -0.481 174.157 174.600 0.063 0.000 1.041 214 S CA -0.386 57.847 58.200 0.054 0.000 0.813 214 S CB 0.436 63.718 63.200 0.136 0.000 0.813 214 S HN 0.867 nan 8.310 nan 0.000 0.546 215 W N -0.240 120.866 121.300 -0.323 0.000 2.826 215 W HA 0.607 5.267 4.660 0.000 0.000 0.410 215 W C -0.646 175.689 176.519 -0.307 0.000 1.128 215 W CA -0.450 56.711 57.345 -0.306 0.000 1.176 215 W CB 0.285 29.566 29.460 -0.299 0.000 1.475 215 W HN 0.621 nan 8.180 nan 0.000 0.588 216 G N 0.588 109.403 108.800 0.025 0.000 2.361 216 G HA2 0.327 4.287 3.960 0.000 0.000 0.299 216 G HA3 0.327 4.287 3.960 0.000 0.000 0.299 216 G C -2.127 172.884 174.900 0.185 0.000 1.544 216 G CA -0.973 44.065 45.100 -0.104 0.000 0.860 216 G HN 0.522 nan 8.290 nan 0.000 0.610 217 E N 0.720 121.101 120.200 0.302 0.000 2.003 217 E HA 0.521 4.872 4.350 0.000 0.000 0.279 217 E C 1.119 177.798 176.600 0.132 0.000 1.132 217 E CA 1.566 58.117 56.400 0.253 0.000 0.888 217 E CB -0.009 29.856 29.700 0.276 0.000 1.056 217 E HN 2.046 nan 8.360 nan 0.000 0.399 218 G N 3.039 111.900 108.800 0.102 0.000 2.562 218 G HA2 -0.250 3.710 3.960 0.000 0.000 0.250 218 G HA3 -0.250 3.710 3.960 0.000 0.000 0.250 218 G C -0.595 174.340 174.900 0.058 0.000 1.269 218 G CA -0.272 44.871 45.100 0.072 0.000 0.919 218 G HN 0.794 nan 8.290 nan 0.000 0.574 219 c N -0.405 118.228 118.600 0.055 0.000 2.551 219 c HA 0.831 5.401 4.570 0.000 0.000 0.332 219 c C 1.106 175.224 174.090 0.048 0.000 1.139 219 c CA 0.897 57.255 56.329 0.048 0.000 1.328 219 c CB 0.489 43.034 42.510 0.059 0.000 1.903 219 c HN 2.711 nan 8.230 nan 0.000 0.459 220 A N 2.409 125.257 122.820 0.047 0.000 2.847 220 A HA -0.217 4.103 4.320 0.000 0.000 0.263 220 A C 0.360 177.967 177.584 0.039 0.000 1.391 220 A CA 1.190 53.258 52.037 0.051 0.000 0.866 220 A CB -1.983 17.047 19.000 0.050 0.000 1.057 220 A HN 0.904 nan 8.150 nan 0.000 0.673 221 Q N -0.334 119.484 119.800 0.031 0.000 2.394 221 Q HA 0.358 4.698 4.340 0.000 0.000 0.248 221 Q C 0.811 176.816 176.000 0.009 0.000 0.992 221 Q CA -0.105 55.708 55.803 0.016 0.000 0.888 221 Q CB 0.595 29.339 28.738 0.010 0.000 1.257 221 Q HN 0.792 nan 8.270 nan 0.000 0.462 222 R N 0.799 121.300 120.500 0.002 0.000 2.590 222 R HA 0.002 4.342 4.340 0.000 0.000 0.274 222 R C -0.475 175.809 176.300 -0.026 0.000 1.061 222 R CA -0.046 56.054 56.100 -0.000 0.000 1.081 222 R CB 0.303 30.602 30.300 -0.002 0.000 0.984 222 R HN 0.714 nan 8.270 nan 0.000 0.448 223 E N 0.411 120.595 120.200 -0.027 0.000 2.586 223 E HA -0.210 4.140 4.350 0.000 0.000 0.259 223 E C -0.780 175.736 176.600 -0.139 0.000 1.107 223 E CA 0.580 56.941 56.400 -0.066 0.000 0.754 223 E CB -0.570 29.089 29.700 -0.068 0.000 1.335 223 E HN 0.561 nan 8.360 nan 0.000 0.411 224 R N -0.467 119.969 120.500 -0.106 0.000 2.718 224 R HA 0.268 4.608 4.340 0.000 0.000 0.266 224 R C -2.747 173.554 176.300 0.002 0.000 1.776 224 R CA -1.874 54.133 56.100 -0.155 0.000 1.567 224 R CB 0.862 31.100 30.300 -0.103 0.000 1.336 224 R HN -0.015 nan 8.270 nan 0.000 0.619 225 P HA 0.044 nan 4.420 nan 0.000 0.269 225 P C 0.540 177.854 177.300 0.024 0.000 1.215 225 P CA 0.047 63.182 63.100 0.058 0.000 0.780 225 P CB 0.758 32.492 31.700 0.057 0.000 0.898 226 G N 1.052 109.843 108.800 -0.016 0.000 2.467 226 G HA2 0.415 4.375 3.960 0.000 0.000 0.257 226 G HA3 0.415 4.375 3.960 0.000 0.000 0.257 226 G C -0.744 173.944 174.900 -0.352 0.000 1.227 226 G CA -0.308 44.669 45.100 -0.205 0.000 0.835 226 G HN 0.351 nan 8.290 nan 0.000 0.556 227 V N 2.008 121.416 119.914 -0.843 0.000 2.435 227 V HA 0.493 4.613 4.120 0.000 0.000 0.290 227 V C -0.880 174.757 176.094 -0.762 0.000 1.030 227 V CA -0.590 61.184 62.300 -0.876 0.000 0.881 227 V CB 0.795 31.520 31.823 -1.830 0.000 0.983 227 V HN 0.630 nan 8.190 nan 0.000 0.445 228 Y N 0.635 120.776 120.300 -0.264 0.000 2.570 228 Y HA 0.509 5.059 4.550 0.000 0.000 0.345 228 Y C 0.704 176.569 175.900 -0.058 0.000 1.014 228 Y CA -1.026 57.001 58.100 -0.121 0.000 1.063 228 Y CB 1.714 40.120 38.460 -0.089 0.000 1.272 228 Y HN 0.496 nan 8.280 nan 0.000 0.477 229 T N 1.730 116.365 114.554 0.136 0.000 2.870 229 T HA 0.017 4.367 4.350 0.000 0.000 0.300 229 T C 0.101 174.875 174.700 0.123 0.000 0.989 229 T CA -0.332 61.822 62.100 0.089 0.000 1.139 229 T CB -0.110 68.755 68.868 -0.006 0.000 0.920 229 T HN 0.388 nan 8.240 nan 0.000 0.537 230 N N 3.661 122.439 118.700 0.131 0.000 2.605 230 N HA 0.066 4.806 4.740 0.000 0.000 0.258 230 N C 1.224 176.838 175.510 0.174 0.000 1.156 230 N CA -0.272 52.838 53.050 0.101 0.000 1.008 230 N CB -0.068 38.439 38.487 0.034 0.000 1.354 230 N HN 0.344 nan 8.380 nan 0.000 0.509 231 V N 3.083 123.096 119.914 0.164 0.000 2.317 231 V HA -0.267 3.853 4.120 0.000 0.000 0.251 231 V C 2.281 178.491 176.094 0.193 0.000 1.065 231 V CA 1.731 64.157 62.300 0.211 0.000 1.049 231 V CB -0.623 31.273 31.823 0.121 0.000 0.651 231 V HN 0.554 nan 8.190 nan 0.000 0.450 232 V N -0.044 119.933 119.914 0.105 0.000 2.453 232 V HA -0.235 3.885 4.120 0.000 0.000 0.252 232 V C 2.427 178.539 176.094 0.030 0.000 1.068 232 V CA 2.083 64.426 62.300 0.073 0.000 1.070 232 V CB -0.438 31.418 31.823 0.056 0.000 0.664 232 V HN 0.596 nan 8.190 nan 0.000 0.461 233 E N -0.964 119.204 120.200 -0.053 0.000 2.516 233 E HA -0.083 4.267 4.350 0.000 0.000 0.199 233 E C 0.722 177.036 176.600 -0.477 0.000 1.069 233 E CA 0.722 56.953 56.400 -0.280 0.000 0.876 233 E CB -0.020 29.391 29.700 -0.481 0.000 0.843 233 E HN 0.874 nan 8.360 nan 0.000 0.530 234 Y N -1.231 119.118 120.300 0.081 0.000 2.641 234 Y HA 0.028 4.578 4.550 0.000 0.000 0.248 234 Y C 1.798 177.839 175.900 0.234 0.000 1.170 234 Y CA -0.255 57.954 58.100 0.181 0.000 1.201 234 Y CB 0.148 38.701 38.460 0.155 0.000 1.232 234 Y HN -0.106 nan 8.280 nan 0.000 0.537 235 V N -2.738 117.314 119.914 0.230 0.000 2.407 235 V HA -0.200 3.920 4.120 0.000 0.000 0.248 235 V C 1.669 177.850 176.094 0.145 0.000 1.055 235 V CA 2.172 64.573 62.300 0.167 0.000 1.049 235 V CB -0.094 31.789 31.823 0.100 0.000 0.662 235 V HN 0.168 nan 8.190 nan 0.000 0.455 236 D N -0.643 119.849 120.400 0.153 0.000 2.117 236 D HA -0.158 4.482 4.640 0.000 0.000 0.198 236 D C 1.653 178.050 176.300 0.161 0.000 0.982 236 D CA 1.739 55.813 54.000 0.123 0.000 0.828 236 D CB -0.332 40.537 40.800 0.115 0.000 0.967 236 D HN 0.745 nan 8.370 nan 0.000 0.464 237 W N 1.696 123.054 121.300 0.097 0.000 2.355 237 W HA -0.096 4.564 4.660 0.000 0.000 0.309 237 W C 2.092 178.625 176.519 0.022 0.000 1.206 237 W CA 1.124 58.530 57.345 0.102 0.000 1.284 237 W CB -0.421 29.210 29.460 0.284 0.000 1.145 237 W HN -0.149 nan 8.180 nan 0.000 0.502 238 I N 0.310 120.975 120.570 0.158 0.000 2.163 238 I HA -0.315 3.855 4.170 0.000 0.000 0.243 238 I C 2.418 178.341 176.117 -0.323 0.000 1.085 238 I CA 1.394 62.599 61.300 -0.158 0.000 1.347 238 I CB -0.959 37.075 38.000 0.057 0.000 1.044 238 I HN 0.094 nan 8.210 nan 0.000 0.408 239 L N 1.066 122.188 121.223 -0.169 0.000 1.989 239 L HA -0.255 4.085 4.340 0.000 0.000 0.211 239 L C 2.519 179.247 176.870 -0.237 0.000 1.071 239 L CA 2.049 56.781 54.840 -0.178 0.000 0.749 239 L CB -0.777 41.234 42.059 -0.080 0.000 0.890 239 L HN 0.279 nan 8.230 nan 0.000 0.431 240 E N -0.828 119.238 120.200 -0.224 0.000 2.085 240 E HA -0.246 4.105 4.350 0.000 0.000 0.194 240 E C 1.795 178.191 176.600 -0.341 0.000 0.994 240 E CA 1.139 57.400 56.400 -0.231 0.000 0.801 240 E CB 0.059 29.652 29.700 -0.177 0.000 0.743 240 E HN 0.365 nan 8.360 nan 0.000 0.453 241 K N -0.082 119.977 120.400 -0.568 0.000 2.296 241 K HA -0.031 4.289 4.320 0.000 0.000 0.200 241 K C 1.994 178.235 176.600 -0.599 0.000 1.048 241 K CA 1.414 57.322 56.287 -0.630 0.000 0.966 241 K CB -0.066 31.807 32.500 -1.045 0.000 0.754 241 K HN 0.298 nan 8.250 nan 0.000 0.466 242 T N -1.810 112.310 114.554 -0.722 0.000 3.144 242 T HA 0.138 4.488 4.350 0.000 0.000 0.249 242 T C 0.801 175.303 174.700 -0.330 0.000 1.089 242 T CA -0.237 61.296 62.100 -0.945 0.000 0.989 242 T CB 0.301 68.372 68.868 -1.327 0.000 0.992 242 T HN -0.181 nan 8.240 nan 0.000 0.540 243 Q N 0.645 120.322 119.800 -0.205 0.000 2.189 243 Q HA 0.785 5.125 4.340 0.000 0.000 0.193 243 Q C 1.293 177.296 176.000 0.004 0.000 1.034 243 Q CA -0.013 55.745 55.803 -0.076 0.000 1.062 243 Q CB 0.848 29.535 28.738 -0.085 0.000 1.118 243 Q HN 0.278 nan 8.270 nan 0.000 0.569 244 A N -0.428 122.401 122.820 0.015 0.000 1.993 244 A HA 0.215 4.535 4.320 0.000 0.000 0.207 244 A C 0.631 178.222 177.584 0.012 0.000 1.224 244 A CA 0.441 52.497 52.037 0.032 0.000 0.749 244 A CB -0.197 18.824 19.000 0.034 0.000 0.884 244 A HN 0.436 nan 8.150 nan 0.000 0.467 245 V N 0.000 119.913 119.914 -0.002 0.000 2.409 245 V HA 0.000 4.120 4.120 0.000 0.000 0.244 245 V CA 0.000 62.296 62.300 -0.006 0.000 1.235 245 V CB 0.000 31.812 31.823 -0.018 0.000 1.184 245 V HN 0.000 nan 8.190 nan 0.000 0.556