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 1zsj_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 0.000 176.147 176.117 0.051 0.000 1.063 16 I CA 0.000 61.322 61.300 0.037 0.000 1.566 16 I CB 0.000 37.997 38.000 -0.006 0.000 1.214 17 V N 4.171 124.118 119.914 0.055 0.000 2.481 17 V HA 0.674 4.793 4.120 -0.001 0.000 0.286 17 V C 1.187 177.304 176.094 0.038 0.000 1.042 17 V CA 0.658 62.988 62.300 0.050 0.000 0.928 17 V CB 1.361 33.217 31.823 0.055 0.000 0.986 17 V HN 1.143 nan 8.190 nan 0.000 0.462 18 G N 3.485 112.300 108.800 0.025 0.000 2.153 18 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.252 18 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.252 18 G C 0.481 175.394 174.900 0.021 0.000 0.994 18 G CA 0.255 45.361 45.100 0.010 0.000 0.698 18 G HN 1.305 nan 8.290 nan 0.000 0.521 19 G N -1.278 107.544 108.800 0.037 0.000 2.671 19 G HA2 0.924 4.883 3.960 -0.001 0.000 0.275 19 G HA3 0.924 4.883 3.960 -0.001 0.000 0.275 19 G C 0.157 175.097 174.900 0.066 0.000 1.368 19 G CA 0.697 45.835 45.100 0.062 0.000 1.044 19 G HN 1.430 nan 8.290 nan 0.000 0.543 20 T N -3.812 110.800 114.554 0.096 0.000 2.865 20 T HA 0.689 5.039 4.350 -0.001 0.000 0.294 20 T C -0.063 174.678 174.700 0.069 0.000 1.119 20 T CA -0.053 62.097 62.100 0.083 0.000 1.007 20 T CB 1.382 70.315 68.868 0.109 0.000 1.225 20 T HN 1.311 nan 8.240 nan 0.000 0.515 21 A N 1.412 124.261 122.820 0.048 0.000 2.477 21 A HA 0.552 4.871 4.320 -0.001 0.000 0.246 21 A C 0.757 178.366 177.584 0.042 0.000 1.078 21 A CA -0.229 51.825 52.037 0.029 0.000 0.770 21 A CB -0.328 18.686 19.000 0.024 0.000 1.011 21 A HN 1.085 nan 8.150 nan 0.000 0.494 22 S N 1.560 117.280 115.700 0.032 0.000 2.617 22 S HA 0.436 4.905 4.470 -0.001 0.000 0.269 22 S C 0.074 174.662 174.600 -0.019 0.000 1.292 22 S CA -0.577 57.659 58.200 0.059 0.000 1.010 22 S CB 0.517 63.803 63.200 0.143 0.000 0.944 22 S HN 0.735 nan 8.310 nan 0.000 0.536 23 V N 4.507 124.363 119.914 -0.097 0.000 2.649 23 V HA 0.345 4.465 4.120 -0.001 0.000 0.292 23 V C 0.915 176.926 176.094 -0.138 0.000 1.055 23 V CA -0.595 61.633 62.300 -0.120 0.000 1.023 23 V CB 0.956 32.675 31.823 -0.172 0.000 0.992 23 V HN 0.922 nan 8.190 nan 0.000 0.480 24 R N 2.912 123.360 120.500 -0.087 0.000 2.538 24 R HA 0.268 4.607 4.340 -0.001 0.000 0.282 24 R C 1.222 177.446 176.300 -0.127 0.000 1.009 24 R CA 1.147 57.204 56.100 -0.071 0.000 1.063 24 R CB -0.177 30.104 30.300 -0.033 0.000 0.945 24 R HN 1.154 nan 8.270 nan 0.000 0.414 25 G N 3.119 111.838 108.800 -0.136 0.000 2.184 25 G HA2 -0.379 3.580 3.960 -0.001 0.000 0.264 25 G HA3 -0.379 3.580 3.960 -0.001 0.000 0.264 25 G C 0.601 175.287 174.900 -0.356 0.000 0.975 25 G CA 0.624 45.612 45.100 -0.187 0.000 0.642 25 G HN 0.813 nan 8.290 nan 0.000 0.536 26 E N -0.902 118.997 120.200 -0.502 0.000 2.204 26 E HA -0.011 4.338 4.350 -0.001 0.000 0.194 26 E C 0.693 176.440 176.600 -1.421 0.000 0.989 26 E CA 0.792 56.634 56.400 -0.930 0.000 0.824 26 E CB -0.046 29.027 29.700 -1.046 0.000 0.756 26 E HN 0.717 nan 8.360 nan 0.000 0.477 27 W N 0.718 121.567 121.300 -0.752 0.000 1.890 27 W HA 0.330 4.989 4.660 -0.001 0.000 0.293 27 W C -1.965 173.872 176.519 -1.137 0.000 0.895 27 W CA -1.705 54.848 57.345 -1.320 0.000 1.968 27 W CB 1.236 30.086 29.460 -1.016 0.000 2.198 27 W HN 0.005 nan 8.180 nan 0.000 0.401 28 P HA -0.200 nan 4.420 nan 0.000 0.223 28 P C 0.793 178.035 177.300 -0.098 0.000 1.144 28 P CA 1.614 64.538 63.100 -0.293 0.000 0.783 28 P CB 0.047 31.662 31.700 -0.141 0.000 0.771 29 W N -0.265 121.059 121.300 0.040 0.000 3.077 29 W HA 0.337 4.996 4.660 -0.001 0.000 0.266 29 W C 0.771 177.350 176.519 0.100 0.000 1.300 29 W CA -0.469 56.906 57.345 0.050 0.000 1.586 29 W CB -1.366 28.107 29.460 0.022 0.000 1.103 29 W HN -0.146 nan 8.180 nan 0.000 0.652 30 Q N 2.977 122.722 119.800 -0.092 0.000 2.297 30 Q HA 0.325 4.664 4.340 -0.001 0.000 0.267 30 Q C -0.230 175.915 176.000 0.242 0.000 1.006 30 Q CA -0.176 55.672 55.803 0.075 0.000 0.896 30 Q CB 1.055 29.738 28.738 -0.092 0.000 1.186 30 Q HN 0.239 nan 8.270 nan 0.000 0.392 31 V N 0.759 120.868 119.914 0.325 0.000 3.046 31 V HA 0.801 4.920 4.120 -0.001 0.000 0.316 31 V C -0.459 175.898 176.094 0.438 0.000 1.104 31 V CA -0.651 61.860 62.300 0.351 0.000 1.006 31 V CB 1.957 33.933 31.823 0.255 0.000 1.058 31 V HN 0.765 nan 8.190 nan 0.000 0.440 32 T N 3.055 117.785 114.554 0.295 0.000 2.770 32 T HA 0.604 4.953 4.350 -0.001 0.000 0.283 32 T C -0.969 173.892 174.700 0.268 0.000 0.988 32 T CA -0.387 61.845 62.100 0.220 0.000 0.957 32 T CB 0.798 69.477 68.868 -0.315 0.000 0.930 32 T HN 0.999 nan 8.240 nan 0.000 0.443 33 L N 6.807 128.153 121.223 0.204 0.000 2.264 33 L HA 0.513 4.853 4.340 -0.001 0.000 0.289 33 L C -0.379 176.589 176.870 0.163 0.000 1.044 33 L CA -0.073 54.852 54.840 0.142 0.000 0.807 33 L CB 0.403 42.487 42.059 0.042 0.000 1.192 33 L HN 0.760 nan 8.230 nan 0.000 0.425 34 H N 2.351 121.425 119.070 0.007 0.000 2.567 34 H HA 0.435 4.990 4.556 -0.001 0.000 0.345 34 H C -0.731 174.565 175.328 -0.053 0.000 1.169 34 H CA -0.857 55.179 56.048 -0.021 0.000 1.227 34 H CB 2.122 31.930 29.762 0.077 0.000 1.607 34 H HN 0.590 nan 8.280 nan 0.000 0.534 35 T N 0.530 115.101 114.554 0.028 0.000 2.885 35 T HA 0.166 4.515 4.350 -0.001 0.000 0.285 35 T C -0.177 174.517 174.700 -0.010 0.000 1.019 35 T CA -0.843 61.251 62.100 -0.010 0.000 1.010 35 T CB 0.818 69.666 68.868 -0.033 0.000 1.022 35 T HN 0.706 nan 8.240 nan 0.000 0.466 36 T N 3.247 117.787 114.554 -0.024 0.000 3.151 36 T HA 0.534 4.883 4.350 -0.001 0.000 0.332 36 T C 0.121 174.809 174.700 -0.020 0.000 1.245 36 T CA -0.701 61.383 62.100 -0.026 0.000 1.019 36 T CB -0.807 68.032 68.868 -0.049 0.000 1.109 36 T HN 1.144 nan 8.240 nan 0.000 0.621 37 R N -0.601 119.817 120.500 -0.136 0.000 3.379 37 R HA -0.201 4.139 4.340 -0.001 0.000 0.456 37 R C -0.978 174.979 176.300 -0.572 0.000 0.806 37 R CA -0.394 55.538 56.100 -0.281 0.000 1.389 37 R CB -1.601 28.620 30.300 -0.131 0.000 2.121 37 R HN 0.785 nan 8.270 nan 0.000 0.499 38 H N 1.182 119.798 119.070 -0.758 0.000 2.886 38 H HA 0.295 4.850 4.556 -0.001 0.000 0.329 38 H C 0.632 175.825 175.328 -0.226 0.000 1.044 38 H CA 0.491 56.156 56.048 -0.639 0.000 1.456 38 H CB 1.054 30.591 29.762 -0.375 0.000 1.464 38 H HN 0.495 nan 8.280 nan 0.000 0.573 39 L N 3.826 124.655 121.223 -0.657 0.000 2.433 39 L HA 0.360 4.699 4.340 -0.001 0.000 0.200 39 L C -0.306 176.271 176.870 -0.488 0.000 1.059 39 L CA 0.804 55.403 54.840 -0.402 0.000 0.835 39 L CB 0.431 42.365 42.059 -0.208 0.000 1.076 39 L HN 0.697 nan 8.230 nan 0.000 0.481 40 c N -1.520 116.715 118.600 -0.609 0.000 3.321 40 c HA 0.742 5.312 4.570 -0.001 0.000 0.329 40 c C 0.442 174.534 174.090 0.003 0.000 1.394 40 c CA -0.711 55.475 56.329 -0.237 0.000 1.291 40 c CB 1.004 43.442 42.510 -0.120 0.000 1.606 40 c HN 0.545 nan 8.230 nan 0.000 0.463 41 G N -0.233 108.699 108.800 0.220 0.000 2.535 41 G HA2 0.753 4.713 3.960 -0.001 0.000 0.303 41 G HA3 0.753 4.713 3.960 -0.001 0.000 0.303 41 G C -0.273 174.753 174.900 0.209 0.000 1.237 41 G CA 0.278 45.582 45.100 0.340 0.000 0.986 41 G HN 1.445 nan 8.290 nan 0.000 0.494 42 G N -1.792 107.148 108.800 0.233 0.000 2.576 42 G HA2 0.523 4.483 3.960 -0.001 0.000 0.290 42 G HA3 0.523 4.483 3.960 -0.001 0.000 0.290 42 G C -1.362 173.673 174.900 0.226 0.000 1.442 42 G CA -0.318 44.895 45.100 0.188 0.000 0.792 42 G HN 0.842 nan 8.290 nan 0.000 0.491 43 S N -0.427 115.403 115.700 0.217 0.000 2.538 43 S HA 0.534 5.003 4.470 -0.001 0.000 0.288 43 S C -0.158 174.580 174.600 0.230 0.000 1.108 43 S CA -0.467 57.896 58.200 0.273 0.000 0.971 43 S CB 1.415 64.771 63.200 0.260 0.000 1.041 43 S HN 0.550 nan 8.310 nan 0.000 0.483 44 I N 3.912 124.636 120.570 0.257 0.000 2.452 44 I HA 0.186 4.355 4.170 -0.001 0.000 0.287 44 I C 1.000 177.222 176.117 0.175 0.000 1.079 44 I CA 0.180 61.604 61.300 0.206 0.000 1.387 44 I CB 0.369 38.492 38.000 0.205 0.000 1.404 44 I HN 0.727 nan 8.210 nan 0.000 0.522 45 I N 2.373 123.048 120.570 0.175 0.000 4.327 45 I HA 0.568 4.737 4.170 -0.001 0.000 0.331 45 I C 0.603 176.820 176.117 0.166 0.000 1.348 45 I CA -0.186 61.189 61.300 0.125 0.000 1.152 45 I CB 0.670 38.729 38.000 0.098 0.000 1.151 45 I HN 0.518 nan 8.210 nan 0.000 0.410 46 G N 1.651 110.614 108.800 0.273 0.000 2.677 46 G HA2 0.168 4.127 3.960 -0.001 0.000 0.291 46 G HA3 0.168 4.127 3.960 -0.001 0.000 0.291 46 G C 0.064 175.168 174.900 0.341 0.000 1.435 46 G CA -0.086 45.225 45.100 0.351 0.000 0.826 46 G HN 0.074 nan 8.290 nan 0.000 0.491 47 N N -0.570 118.285 118.700 0.258 0.000 2.348 47 N HA -0.117 4.622 4.740 -0.001 0.000 0.185 47 N C 0.690 176.116 175.510 -0.140 0.000 1.019 47 N CA 1.249 54.281 53.050 -0.031 0.000 0.880 47 N CB 0.235 38.609 38.487 -0.188 0.000 0.965 47 N HN 0.723 nan 8.380 nan 0.000 0.437 52 I N 3.916 124.645 120.570 0.264 0.000 2.433 52 I HA 0.425 4.595 4.170 -0.001 0.000 0.292 52 I C -0.611 175.636 176.117 0.217 0.000 1.001 52 I CA -1.138 60.279 61.300 0.195 0.000 1.119 52 I CB 1.402 39.480 38.000 0.129 0.000 1.289 52 I HN 0.346 nan 8.210 nan 0.000 0.438 53 L N 6.056 127.391 121.223 0.186 0.000 2.296 53 L HA 0.670 5.009 4.340 -0.001 0.000 0.286 53 L C 0.045 176.991 176.870 0.126 0.000 1.023 53 L CA 0.621 55.560 54.840 0.165 0.000 0.812 53 L CB 1.499 43.645 42.059 0.147 0.000 1.223 53 L HN 0.808 nan 8.230 nan 0.000 0.421 54 T N 3.005 117.613 114.554 0.091 0.000 2.618 54 T HA 0.842 5.191 4.350 -0.001 0.000 0.293 54 T C -1.339 173.338 174.700 -0.038 0.000 1.093 54 T CA -0.029 62.094 62.100 0.038 0.000 1.061 54 T CB 1.121 70.007 68.868 0.031 0.000 1.498 54 T HN 0.793 nan 8.240 nan 0.000 0.494 55 A N 0.387 123.138 122.820 -0.115 0.000 2.306 55 A HA 0.759 5.078 4.320 -0.001 0.000 0.314 55 A C 1.370 178.742 177.584 -0.353 0.000 1.164 55 A CA 0.178 52.084 52.037 -0.218 0.000 0.822 55 A CB 0.587 19.452 19.000 -0.225 0.000 1.130 55 A HN 1.164 nan 8.150 nan 0.000 0.496 56 A N 1.284 123.840 122.820 -0.440 0.000 1.933 56 A HA -0.162 4.157 4.320 -0.001 0.000 0.218 56 A C 1.731 178.960 177.584 -0.591 0.000 1.175 56 A CA 1.773 53.430 52.037 -0.633 0.000 0.628 56 A CB -0.998 17.265 19.000 -1.228 0.000 0.814 56 A HN 1.101 nan 8.150 nan 0.000 0.444 57 H N -2.065 116.759 119.070 -0.410 0.000 2.567 57 H HA 0.015 4.570 4.556 -0.001 0.000 0.276 57 H C 0.273 175.580 175.328 -0.035 0.000 1.016 57 H CA 0.875 56.880 56.048 -0.071 0.000 1.186 57 H CB -0.836 28.971 29.762 0.074 0.000 1.351 57 H HN 0.317 nan 8.280 nan 0.000 0.605 58 c N 2.819 121.091 118.600 -0.547 0.000 3.506 58 c HA 0.312 4.881 4.570 -0.001 0.000 0.578 58 c C -0.008 174.003 174.090 -0.131 0.000 1.153 58 c CA -0.108 56.021 56.329 -0.333 0.000 1.248 58 c CB -2.308 40.004 42.510 -0.329 0.000 1.532 58 c HN 0.523 nan 8.230 nan 0.000 0.646 59 V N 1.289 121.215 119.914 0.020 0.000 2.793 59 V HA -0.064 4.056 4.120 -0.001 0.000 0.393 59 V C 0.449 176.555 176.094 0.019 0.000 0.742 59 V CA -0.100 62.208 62.300 0.014 0.000 1.909 59 V CB -0.720 31.108 31.823 0.007 0.000 2.412 59 V HN 0.667 nan 8.190 nan 0.000 0.477 60 E N 2.092 122.302 120.200 0.016 0.000 2.318 60 E HA 0.183 4.532 4.350 -0.001 0.000 0.193 60 E C 0.771 177.381 176.600 0.017 0.000 0.998 60 E CA 1.065 57.475 56.400 0.018 0.000 0.859 60 E CB 0.538 30.247 29.700 0.015 0.000 0.812 60 E HN 0.764 nan 8.360 nan 0.000 0.492 61 S N -0.420 115.288 115.700 0.013 0.000 2.541 61 S HA 0.318 4.788 4.470 -0.001 0.000 0.271 61 S C -2.424 172.182 174.600 0.010 0.000 1.133 61 S CA -1.320 56.887 58.200 0.013 0.000 0.876 61 S CB 1.950 65.156 63.200 0.010 0.000 1.105 61 S HN -0.084 nan 8.310 nan 0.000 0.470 62 P HA 0.090 nan 4.420 nan 0.000 0.237 62 P C 0.517 177.822 177.300 0.009 0.000 1.178 62 P CA 0.384 63.490 63.100 0.011 0.000 0.766 62 P CB 0.028 31.735 31.700 0.012 0.000 0.876 63 K N 0.528 120.933 120.400 0.008 0.000 2.283 63 K HA -0.009 4.310 4.320 -0.001 0.000 0.202 63 K C 1.945 178.544 176.600 -0.003 0.000 1.048 63 K CA 1.033 57.325 56.287 0.009 0.000 0.948 63 K CB -0.350 32.155 32.500 0.010 0.000 0.742 63 K HN 0.349 nan 8.250 nan 0.000 0.458 64 I N -1.640 118.924 120.570 -0.010 0.000 3.793 64 I HA 0.141 4.310 4.170 -0.001 0.000 0.315 64 I C -0.017 176.078 176.117 -0.037 0.000 1.275 64 I CA -0.194 61.092 61.300 -0.024 0.000 1.214 64 I CB 0.026 38.017 38.000 -0.016 0.000 1.018 64 I HN -0.127 nan 8.210 nan 0.000 0.439 65 L N 2.099 123.304 121.223 -0.030 0.000 2.343 65 L HA 0.594 4.934 4.340 -0.001 0.000 0.275 65 L C -0.080 176.744 176.870 -0.076 0.000 1.056 65 L CA -0.519 54.302 54.840 -0.031 0.000 0.804 65 L CB 1.384 43.440 42.059 -0.005 0.000 1.203 65 L HN 0.180 nan 8.230 nan 0.000 0.440 66 R N 1.669 122.110 120.500 -0.098 0.000 2.533 66 R HA 0.543 4.882 4.340 -0.001 0.000 0.288 66 R C -1.577 174.637 176.300 -0.144 0.000 1.039 66 R CA -0.688 55.261 56.100 -0.252 0.000 0.909 66 R CB 2.652 32.562 30.300 -0.650 0.000 1.195 66 R HN 0.281 nan 8.270 nan 0.000 0.438 67 V N 4.140 124.007 119.914 -0.079 0.000 2.370 67 V HA 0.377 4.496 4.120 -0.001 0.000 0.283 67 V C -1.003 175.071 176.094 -0.032 0.000 1.023 67 V CA -0.622 61.700 62.300 0.038 0.000 0.857 67 V CB 1.051 32.961 31.823 0.146 0.000 0.985 67 V HN 0.584 nan 8.190 nan 0.000 0.443 68 Y N 2.915 123.275 120.300 0.099 0.000 2.328 68 Y HA 0.561 5.110 4.550 -0.001 0.000 0.337 68 Y C 0.735 176.728 175.900 0.155 0.000 0.966 68 Y CA -0.415 57.733 58.100 0.081 0.000 1.136 68 Y CB 2.007 40.388 38.460 -0.132 0.000 1.170 68 Y HN 0.703 nan 8.280 nan 0.000 0.470 69 S N 0.575 116.491 115.700 0.360 0.000 2.681 69 S HA 0.690 5.160 4.470 -0.001 0.000 0.299 69 S C 0.761 175.511 174.600 0.250 0.000 1.113 69 S CA -0.405 57.979 58.200 0.308 0.000 1.013 69 S CB 1.529 64.934 63.200 0.341 0.000 1.076 69 S HN 1.396 nan 8.310 nan 0.000 0.534 70 G N 0.401 109.322 108.800 0.201 0.000 2.249 70 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.273 70 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.273 70 G C -0.166 174.825 174.900 0.151 0.000 1.036 70 G CA 0.243 45.431 45.100 0.148 0.000 0.824 70 G HN 0.662 nan 8.290 nan 0.000 0.504 71 I N -0.429 120.267 120.570 0.210 0.000 2.392 71 I HA 0.468 4.637 4.170 -0.001 0.000 0.295 71 I C 1.040 177.367 176.117 0.349 0.000 0.985 71 I CA -0.797 60.635 61.300 0.220 0.000 1.221 71 I CB 1.430 39.515 38.000 0.141 0.000 1.366 71 I HN 0.101 nan 8.210 nan 0.000 0.467 72 L N 6.352 127.736 121.223 0.269 0.000 2.519 72 L HA 0.365 4.704 4.340 -0.001 0.000 0.194 72 L C 0.256 177.360 176.870 0.390 0.000 1.072 72 L CA 1.052 56.056 54.840 0.274 0.000 0.845 72 L CB 0.097 42.231 42.059 0.125 0.000 1.138 72 L HN 0.589 nan 8.230 nan 0.000 0.487 73 N N -0.244 118.599 118.700 0.238 0.000 2.399 73 N HA 0.213 4.952 4.740 -0.001 0.000 0.295 73 N C 0.153 175.698 175.510 0.058 0.000 1.048 73 N CA -0.550 52.616 53.050 0.193 0.000 0.886 73 N CB 1.256 39.803 38.487 0.099 0.000 1.185 73 N HN 0.092 nan 8.380 nan 0.000 0.487 74 Q N 1.146 120.934 119.800 -0.019 0.000 2.297 74 Q HA -0.136 4.203 4.340 -0.001 0.000 0.208 74 Q C 1.600 177.531 176.000 -0.116 0.000 0.981 74 Q CA 0.894 56.586 55.803 -0.184 0.000 0.876 74 Q CB -0.271 28.345 28.738 -0.204 0.000 0.921 74 Q HN 0.789 nan 8.270 nan 0.000 0.446 75 A N 1.026 123.817 122.820 -0.049 0.000 2.125 75 A HA -0.183 4.137 4.320 -0.001 0.000 0.219 75 A C 1.791 179.344 177.584 -0.050 0.000 1.156 75 A CA 1.115 53.128 52.037 -0.040 0.000 0.671 75 A CB -0.282 18.711 19.000 -0.010 0.000 0.794 75 A HN 0.404 nan 8.150 nan 0.000 0.459 76 E N -0.464 119.703 120.200 -0.056 0.000 2.274 76 E HA 0.010 4.360 4.350 -0.001 0.000 0.194 76 E C -0.139 176.401 176.600 -0.099 0.000 0.996 76 E CA 0.196 56.565 56.400 -0.051 0.000 0.840 76 E CB -0.096 29.589 29.700 -0.026 0.000 0.772 76 E HN 0.638 nan 8.360 nan 0.000 0.491 77 I N 1.690 122.147 120.570 -0.188 0.000 2.322 77 I HA 0.224 4.393 4.170 -0.001 0.000 0.292 77 I C 0.083 176.097 176.117 -0.172 0.000 1.060 77 I CA -0.466 60.649 61.300 -0.307 0.000 1.309 77 I CB 0.844 38.444 38.000 -0.667 0.000 1.415 77 I HN -0.020 nan 8.210 nan 0.000 0.492 78 A N 5.137 127.904 122.820 -0.088 0.000 2.483 78 A HA 0.480 4.799 4.320 -0.001 0.000 0.286 78 A C 0.741 178.337 177.584 0.021 0.000 1.207 78 A CA -0.566 51.453 52.037 -0.030 0.000 0.764 78 A CB 0.932 19.924 19.000 -0.013 0.000 1.341 78 A HN 0.697 nan 8.150 nan 0.000 0.428 79 E N 0.244 120.462 120.200 0.030 0.000 2.160 79 E HA -0.173 4.176 4.350 -0.001 0.000 0.195 79 E C -0.438 176.213 176.600 0.085 0.000 0.991 79 E CA 1.321 57.756 56.400 0.058 0.000 0.810 79 E CB -0.166 29.557 29.700 0.038 0.000 0.742 79 E HN 0.676 nan 8.360 nan 0.000 0.466 80 D N 1.155 121.591 120.400 0.061 0.000 2.494 80 D HA 0.052 4.692 4.640 -0.001 0.000 0.217 80 D C -0.624 175.716 176.300 0.067 0.000 1.153 80 D CA -0.346 53.687 54.000 0.055 0.000 0.954 80 D CB 0.537 41.353 40.800 0.026 0.000 1.034 80 D HN -0.104 nan 8.370 nan 0.000 0.518 81 S N 0.861 116.597 115.700 0.059 0.000 2.568 81 S HA 0.867 5.336 4.470 -0.001 0.000 0.293 81 S C -0.520 173.981 174.600 -0.166 0.000 1.089 81 S CA -0.967 57.144 58.200 -0.148 0.000 0.945 81 S CB 1.390 64.438 63.200 -0.253 0.000 1.077 81 S HN 0.466 nan 8.310 nan 0.000 0.485 82 F N -1.547 118.114 119.950 -0.481 0.000 2.745 82 F HA 0.835 5.361 4.527 -0.001 0.000 0.316 82 F C -2.073 173.303 175.800 -0.706 0.000 1.155 82 F CA -1.977 55.581 58.000 -0.738 0.000 0.937 82 F CB 0.616 38.982 39.000 -1.057 0.000 1.361 82 F HN 0.451 nan 8.300 nan 0.000 0.472 83 F N 1.561 121.469 119.950 -0.069 0.000 2.411 83 F HA 0.676 5.203 4.527 -0.001 0.000 0.352 83 F C 0.899 176.751 175.800 0.087 0.000 1.123 83 F CA -0.812 57.146 58.000 -0.069 0.000 1.044 83 F CB 1.498 40.457 39.000 -0.069 0.000 1.135 83 F HN 0.845 nan 8.300 nan 0.000 0.461 84 G N 1.802 110.723 108.800 0.202 0.000 2.606 84 G HA2 0.452 4.412 3.960 -0.001 0.000 0.252 84 G HA3 0.452 4.412 3.960 -0.001 0.000 0.252 84 G C -1.002 173.959 174.900 0.102 0.000 1.206 84 G CA -0.475 44.744 45.100 0.199 0.000 0.861 84 G HN 0.451 nan 8.290 nan 0.000 0.561 85 V N 0.939 120.888 119.914 0.060 0.000 2.370 85 V HA 0.218 4.337 4.120 -0.001 0.000 0.283 85 V C 1.032 177.120 176.094 -0.009 0.000 1.023 85 V CA -0.330 61.977 62.300 0.012 0.000 0.857 85 V CB 1.322 33.154 31.823 0.015 0.000 0.985 85 V HN 0.994 nan 8.190 nan 0.000 0.443 86 Q N 3.462 123.233 119.800 -0.048 0.000 2.250 86 Q HA 0.145 4.484 4.340 -0.001 0.000 0.200 86 Q C 0.574 176.554 176.000 -0.033 0.000 0.941 86 Q CA 0.927 56.700 55.803 -0.050 0.000 0.872 86 Q CB 0.649 29.332 28.738 -0.091 0.000 0.965 86 Q HN 0.825 nan 8.270 nan 0.000 0.480 87 E N -0.216 119.963 120.200 -0.035 0.000 2.363 87 E HA 0.336 4.686 4.350 -0.001 0.000 0.281 87 E C -1.623 175.001 176.600 0.040 0.000 0.953 87 E CA -0.448 55.957 56.400 0.007 0.000 0.778 87 E CB 1.517 31.228 29.700 0.018 0.000 1.220 87 E HN 0.177 nan 8.360 nan 0.000 0.431 88 I N 5.071 125.676 120.570 0.058 0.000 2.339 88 I HA 0.367 4.537 4.170 -0.001 0.000 0.290 88 I C -0.328 175.856 176.117 0.112 0.000 0.994 88 I CA -0.644 60.704 61.300 0.080 0.000 1.191 88 I CB 1.182 39.216 38.000 0.056 0.000 1.343 88 I HN 0.409 nan 8.210 nan 0.000 0.458 89 I N 7.184 127.850 120.570 0.161 0.000 2.359 89 I HA 0.351 4.520 4.170 -0.001 0.000 0.284 89 I C -0.336 175.945 176.117 0.273 0.000 1.018 89 I CA -0.548 60.869 61.300 0.194 0.000 1.173 89 I CB 1.012 39.116 38.000 0.174 0.000 1.326 89 I HN 0.319 nan 8.210 nan 0.000 0.462 90 I N 4.885 125.592 120.570 0.230 0.000 2.385 90 I HA 0.214 4.383 4.170 -0.001 0.000 0.294 90 I C 0.688 176.989 176.117 0.307 0.000 0.988 90 I CA -0.460 60.965 61.300 0.208 0.000 1.265 90 I CB 0.974 39.056 38.000 0.137 0.000 1.388 90 I HN 0.515 nan 8.210 nan 0.000 0.480 91 H N 4.623 123.760 119.070 0.112 0.000 3.034 91 H HA -0.101 4.454 4.556 -0.001 0.000 0.324 91 H C 0.558 175.955 175.328 0.115 0.000 1.015 91 H CA 0.816 56.878 56.048 0.023 0.000 1.429 91 H CB 0.816 30.353 29.762 -0.376 0.000 1.429 91 H HN 0.624 nan 8.280 nan 0.000 0.585 92 D N 2.794 123.270 120.400 0.127 0.000 2.309 92 D HA -0.134 4.505 4.640 -0.001 0.000 0.212 92 D C 1.268 177.641 176.300 0.121 0.000 0.968 92 D CA 1.250 55.328 54.000 0.130 0.000 0.882 92 D CB 0.324 41.162 40.800 0.063 0.000 0.918 92 D HN 0.642 nan 8.370 nan 0.000 0.503 93 Q N -1.222 118.698 119.800 0.199 0.000 2.319 93 Q HA 0.002 4.341 4.340 -0.001 0.000 0.202 93 Q C -0.308 175.584 176.000 -0.181 0.000 0.896 93 Q CA -0.345 55.329 55.803 -0.214 0.000 0.942 93 Q CB 0.345 28.550 28.738 -0.887 0.000 1.083 93 Q HN 0.421 nan 8.270 nan 0.000 0.510 94 Y N 1.563 121.836 120.300 -0.044 0.000 2.526 94 Y HA -0.055 4.495 4.550 -0.001 0.000 0.330 94 Y C 0.719 176.618 175.900 -0.001 0.000 1.156 94 Y CA 0.591 58.697 58.100 0.009 0.000 1.419 94 Y CB 0.514 39.000 38.460 0.043 0.000 1.250 94 Y HN -0.227 nan 8.280 nan 0.000 0.540 95 K N 5.715 125.551 120.400 -0.939 0.000 2.485 95 K HA 0.243 4.563 4.320 -0.001 0.000 0.200 95 K C -0.608 175.368 176.600 -1.039 0.000 1.344 95 K CA 0.758 56.593 56.287 -0.753 0.000 0.948 95 K CB 0.579 32.866 32.500 -0.355 0.000 1.454 95 K HN 0.864 nan 8.250 nan 0.000 0.502 96 M N -2.818 116.231 119.600 -0.918 0.000 2.562 96 M HA 0.498 4.978 4.480 -0.001 0.000 0.281 96 M C 0.205 176.472 176.300 -0.055 0.000 1.195 96 M CA -0.421 54.632 55.300 -0.411 0.000 0.888 96 M CB 1.628 34.077 32.600 -0.251 0.000 1.731 96 M HN -0.105 nan 8.290 nan 0.000 0.493 97 A N 1.140 124.026 122.820 0.110 0.000 1.896 97 A HA -0.194 4.125 4.320 -0.001 0.000 0.220 97 A C 1.602 178.957 177.584 -0.382 0.000 1.206 97 A CA 2.654 54.686 52.037 -0.008 0.000 0.647 97 A CB -1.136 17.755 19.000 -0.181 0.000 0.828 97 A HN 0.978 nan 8.150 nan 0.000 0.455 98 E N -0.278 119.461 120.200 -0.768 0.000 2.409 98 E HA -0.048 4.301 4.350 -0.001 0.000 0.198 98 E C 1.612 177.935 176.600 -0.462 0.000 1.024 98 E CA 0.917 56.612 56.400 -1.174 0.000 0.861 98 E CB -0.079 28.999 29.700 -1.038 0.000 0.788 98 E HN 0.538 nan 8.360 nan 0.000 0.521 99 S N -0.379 115.176 115.700 -0.242 0.000 2.556 99 S HA 0.260 4.730 4.470 -0.001 0.000 0.216 99 S C 0.582 175.189 174.600 0.010 0.000 0.970 99 S CA 0.286 58.429 58.200 -0.094 0.000 0.912 99 S CB 0.792 63.932 63.200 -0.100 0.000 0.790 99 S HN 0.488 nan 8.310 nan 0.000 0.504 100 G N 0.455 109.270 108.800 0.026 0.000 2.610 100 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.304 100 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.304 100 G C -0.400 174.577 174.900 0.129 0.000 1.309 100 G CA -0.456 44.658 45.100 0.024 0.000 0.906 100 G HN 0.282 nan 8.290 nan 0.000 0.521 101 Y N -1.413 118.873 120.300 -0.024 0.000 3.978 101 Y HA -0.192 4.358 4.550 -0.001 0.000 0.219 101 Y C 1.101 176.907 175.900 -0.156 0.000 1.153 101 Y CA 1.383 59.357 58.100 -0.209 0.000 1.718 101 Y CB -1.108 37.193 38.460 -0.265 0.000 1.541 101 Y HN 0.748 nan 8.280 nan 0.000 0.640 102 D N 1.676 122.063 120.400 -0.020 0.000 2.551 102 D HA 0.400 5.039 4.640 -0.001 0.000 0.223 102 D C -0.167 175.970 176.300 -0.271 0.000 1.144 102 D CA 0.332 54.281 54.000 -0.085 0.000 1.025 102 D CB -0.328 40.539 40.800 0.112 0.000 1.085 102 D HN 0.451 nan 8.370 nan 0.000 0.506 103 I N 0.824 121.155 120.570 -0.398 0.000 2.752 103 I HA 0.670 4.840 4.170 -0.001 0.000 0.295 103 I C -1.845 174.122 176.117 -0.250 0.000 1.219 103 I CA -0.591 60.474 61.300 -0.390 0.000 1.030 103 I CB 1.750 39.318 38.000 -0.720 0.000 1.259 103 I HN 0.240 nan 8.210 nan 0.000 0.423 104 A N 7.045 129.845 122.820 -0.033 0.000 2.594 104 A HA 0.806 5.125 4.320 -0.001 0.000 0.295 104 A C -2.145 175.594 177.584 0.258 0.000 1.071 104 A CA -0.537 51.593 52.037 0.155 0.000 0.685 104 A CB 1.765 20.774 19.000 0.015 0.000 1.285 104 A HN 0.632 nan 8.150 nan 0.000 0.405 105 L N 1.145 122.563 121.223 0.326 0.000 2.346 105 L HA 0.608 4.948 4.340 -0.001 0.000 0.274 105 L C -0.981 176.057 176.870 0.281 0.000 1.007 105 L CA -0.552 54.471 54.840 0.305 0.000 0.818 105 L CB 1.827 44.038 42.059 0.253 0.000 1.284 105 L HN 0.613 nan 8.230 nan 0.000 0.424 106 L N 3.507 124.890 121.223 0.267 0.000 2.319 106 L HA 0.456 4.795 4.340 -0.001 0.000 0.281 106 L C -0.265 176.629 176.870 0.040 0.000 1.005 106 L CA -0.525 54.398 54.840 0.138 0.000 0.828 106 L CB 1.716 43.824 42.059 0.081 0.000 1.227 106 L HN 0.509 nan 8.230 nan 0.000 0.415 107 K N 4.804 125.118 120.400 -0.143 0.000 2.262 107 K HA 0.484 4.803 4.320 -0.001 0.000 0.282 107 K C -0.610 175.760 176.600 -0.384 0.000 1.066 107 K CA -0.553 55.345 56.287 -0.648 0.000 0.901 107 K CB 0.761 32.842 32.500 -0.699 0.000 1.089 107 K HN 0.530 nan 8.250 nan 0.000 0.476 108 L N 3.901 124.881 121.223 -0.405 0.000 2.436 108 L HA 0.101 4.441 4.340 -0.001 0.000 0.265 108 L C 1.409 178.170 176.870 -0.181 0.000 1.168 108 L CA -0.117 54.594 54.840 -0.216 0.000 0.815 108 L CB 0.769 42.697 42.059 -0.220 0.000 1.109 108 L HN 0.771 nan 8.230 nan 0.000 0.462 109 E N 0.153 120.310 120.200 -0.071 0.000 2.204 109 E HA -0.088 4.261 4.350 -0.001 0.000 0.194 109 E C 0.249 176.816 176.600 -0.055 0.000 0.989 109 E CA 1.178 57.543 56.400 -0.060 0.000 0.824 109 E CB 0.209 29.895 29.700 -0.023 0.000 0.756 109 E HN 0.814 nan 8.360 nan 0.000 0.477 110 T N -1.863 112.686 114.554 -0.008 0.000 2.887 110 T HA 0.350 4.699 4.350 -0.001 0.000 0.292 110 T C -0.005 174.684 174.700 -0.019 0.000 1.087 110 T CA -1.014 61.092 62.100 0.010 0.000 1.009 110 T CB 1.797 70.704 68.868 0.065 0.000 1.203 110 T HN -0.030 nan 8.240 nan 0.000 0.518 111 T N -0.580 113.949 114.554 -0.042 0.000 2.909 111 T HA 0.561 4.910 4.350 -0.001 0.000 0.289 111 T C 0.049 174.682 174.700 -0.112 0.000 1.005 111 T CA -0.742 61.279 62.100 -0.131 0.000 1.084 111 T CB 0.672 69.461 68.868 -0.132 0.000 0.975 111 T HN 0.592 nan 8.240 nan 0.000 0.509 112 V N 3.894 123.613 119.914 -0.325 0.000 2.432 112 V HA 0.230 4.350 4.120 -0.001 0.000 0.271 112 V C 0.364 176.302 176.094 -0.259 0.000 1.046 112 V CA -0.944 61.167 62.300 -0.315 0.000 0.945 112 V CB 0.403 31.978 31.823 -0.412 0.000 0.992 112 V HN 0.844 nan 8.190 nan 0.000 0.471 113 N N 4.367 123.040 118.700 -0.046 0.000 2.406 113 N HA 0.244 4.984 4.740 -0.001 0.000 0.251 113 N C -0.567 174.966 175.510 0.038 0.000 1.069 113 N CA -0.270 52.731 53.050 -0.082 0.000 0.947 113 N CB 0.676 39.169 38.487 0.009 0.000 1.111 113 N HN 0.465 nan 8.380 nan 0.000 0.497 114 Y N 1.218 121.546 120.300 0.047 0.000 2.480 114 Y HA 0.340 4.889 4.550 -0.001 0.000 0.338 114 Y C 1.004 176.934 175.900 0.051 0.000 1.220 114 Y CA -0.759 57.372 58.100 0.052 0.000 1.430 114 Y CB 0.280 38.770 38.460 0.049 0.000 1.311 114 Y HN 0.525 nan 8.280 nan 0.000 0.575 115 A N 1.378 124.336 122.820 0.230 0.000 2.536 115 A HA 0.362 4.681 4.320 -0.001 0.000 0.293 115 A C 0.371 178.008 177.584 0.089 0.000 1.119 115 A CA -0.606 51.509 52.037 0.130 0.000 0.654 115 A CB 0.510 19.573 19.000 0.105 0.000 1.291 115 A HN 0.578 nan 8.150 nan 0.000 0.439 116 D N 0.567 120.999 120.400 0.053 0.000 2.263 116 D HA -0.115 4.525 4.640 -0.001 0.000 0.208 116 D C 1.886 178.188 176.300 0.004 0.000 0.971 116 D CA 1.990 56.002 54.000 0.020 0.000 0.867 116 D CB 0.048 40.851 40.800 0.005 0.000 0.929 116 D HN 0.574 nan 8.370 nan 0.000 0.492 117 S N -0.445 115.273 115.700 0.030 0.000 2.503 117 S HA -0.029 4.441 4.470 -0.001 0.000 0.217 117 S C 0.781 175.412 174.600 0.052 0.000 0.999 117 S CA -0.267 57.948 58.200 0.025 0.000 0.914 117 S CB 0.176 63.403 63.200 0.046 0.000 0.782 117 S HN 0.338 nan 8.310 nan 0.000 0.520 118 Q N 0.836 120.691 119.800 0.091 0.000 2.334 118 Q HA 0.576 4.915 4.340 -0.001 0.000 0.249 118 Q C -1.060 175.031 176.000 0.152 0.000 0.909 118 Q CA -0.983 54.901 55.803 0.135 0.000 0.823 118 Q CB 1.579 30.435 28.738 0.195 0.000 1.353 118 Q HN 0.494 nan 8.270 nan 0.000 0.433 122 I N 0.740 121.241 120.570 -0.115 0.000 2.392 122 I HA 0.372 4.542 4.170 -0.001 0.000 0.295 122 I C 0.183 176.136 176.117 -0.273 0.000 0.985 122 I CA -0.228 60.818 61.300 -0.424 0.000 1.221 122 I CB 1.545 38.944 38.000 -1.001 0.000 1.366 122 I HN 0.383 nan 8.210 nan 0.000 0.467 123 S N 7.144 122.675 115.700 -0.283 0.000 2.562 123 S HA 0.344 4.813 4.470 -0.001 0.000 0.281 123 S C -0.094 174.432 174.600 -0.123 0.000 1.333 123 S CA -0.512 57.575 58.200 -0.189 0.000 1.052 123 S CB 0.617 63.671 63.200 -0.244 0.000 0.884 123 S HN 0.419 nan 8.310 nan 0.000 0.506 124 L N 4.460 125.668 121.223 -0.025 0.000 2.418 124 L HA 0.367 4.707 4.340 -0.001 0.000 0.265 124 L C -1.725 175.226 176.870 0.135 0.000 1.143 124 L CA -1.969 52.897 54.840 0.042 0.000 0.809 124 L CB 0.160 42.248 42.059 0.049 0.000 1.124 124 L HN 0.402 nan 8.230 nan 0.000 0.456 125 P HA 0.090 nan 4.420 nan 0.000 0.272 125 P C -1.112 176.269 177.300 0.135 0.000 1.223 125 P CA -0.401 62.813 63.100 0.190 0.000 0.784 125 P CB 0.914 32.688 31.700 0.123 0.000 0.923 126 S N 1.299 117.065 115.700 0.111 0.000 2.578 126 S HA 0.282 4.752 4.470 -0.001 0.000 0.283 126 S C 1.079 175.708 174.600 0.048 0.000 1.195 126 S CA -0.964 57.279 58.200 0.073 0.000 1.050 126 S CB 1.576 64.813 63.200 0.062 0.000 1.012 126 S HN 0.313 nan 8.310 nan 0.000 0.511 127 K N 1.512 121.936 120.400 0.040 0.000 2.211 127 K HA -0.095 4.224 4.320 -0.001 0.000 0.204 127 K C 1.856 178.462 176.600 0.010 0.000 1.047 127 K CA 1.226 57.530 56.287 0.027 0.000 0.935 127 K CB -0.457 32.058 32.500 0.024 0.000 0.728 127 K HN 0.829 nan 8.250 nan 0.000 0.452 128 G N 0.545 109.347 108.800 0.004 0.000 2.848 128 G HA2 -0.128 3.831 3.960 -0.001 0.000 0.208 128 G HA3 -0.128 3.831 3.960 -0.001 0.000 0.208 128 G C 0.633 175.511 174.900 -0.036 0.000 1.152 128 G CA 0.208 45.300 45.100 -0.014 0.000 0.789 128 G HN 0.153 nan 8.290 nan 0.000 0.531 129 D N -0.206 120.174 120.400 -0.034 0.000 2.369 129 D HA 0.103 4.742 4.640 -0.001 0.000 0.211 129 D C 2.131 178.385 176.300 -0.076 0.000 1.077 129 D CA -0.194 53.756 54.000 -0.083 0.000 0.842 129 D CB 0.168 40.917 40.800 -0.084 0.000 0.947 129 D HN 0.185 nan 8.370 nan 0.000 0.509 130 R N 1.295 121.778 120.500 -0.027 0.000 2.341 130 R HA -0.039 4.300 4.340 -0.001 0.000 0.213 130 R C 0.575 176.846 176.300 -0.047 0.000 1.082 130 R CA 0.471 56.566 56.100 -0.009 0.000 1.017 130 R CB -0.050 30.253 30.300 0.006 0.000 0.860 130 R HN 0.129 nan 8.270 nan 0.000 0.473 131 N N 0.775 119.423 118.700 -0.086 0.000 3.131 131 N HA 0.061 4.800 4.740 -0.001 0.000 0.312 131 N C -0.709 174.705 175.510 -0.161 0.000 1.433 131 N CA 0.058 53.049 53.050 -0.098 0.000 1.141 131 N CB 0.195 38.633 38.487 -0.081 0.000 1.431 131 N HN 0.091 nan 8.380 nan 0.000 0.523 132 I N 1.376 121.717 120.570 -0.382 0.000 2.700 132 I HA 0.129 4.298 4.170 -0.001 0.000 0.272 132 I C -0.961 175.024 176.117 -0.220 0.000 1.293 132 I CA -0.791 60.362 61.300 -0.245 0.000 0.989 132 I CB 0.380 38.300 38.000 -0.134 0.000 1.301 132 I HN -0.064 nan 8.210 nan 0.000 0.525 133 Y N 3.092 123.351 120.300 -0.067 0.000 2.729 133 Y HA 0.021 4.571 4.550 -0.000 0.000 0.331 133 Y C 1.881 177.750 175.900 -0.052 0.000 1.208 133 Y CA 0.374 58.438 58.100 -0.060 0.000 1.521 133 Y CB 0.307 38.735 38.460 -0.054 0.000 1.233 133 Y HN 0.556 nan 8.280 nan 0.000 0.539 134 T N -2.914 111.696 114.554 0.095 0.000 3.040 134 T HA 0.131 4.481 4.350 -0.001 0.000 0.266 134 T C -0.025 174.711 174.700 0.059 0.000 1.005 134 T CA -0.094 62.031 62.100 0.042 0.000 0.906 134 T CB 0.102 68.978 68.868 0.013 0.000 1.082 134 T HN 0.461 nan 8.240 nan 0.000 0.531 135 D N 1.112 121.581 120.400 0.115 0.000 2.513 135 D HA 0.360 5.000 4.640 -0.001 0.000 0.295 135 D C -1.102 175.382 176.300 0.307 0.000 1.202 135 D CA -0.439 53.675 54.000 0.190 0.000 0.849 135 D CB -0.065 40.848 40.800 0.187 0.000 1.116 135 D HN 0.303 nan 8.370 nan 0.000 0.502 136 c N 2.057 120.747 118.600 0.152 0.000 2.355 136 c HA 0.698 5.267 4.570 -0.001 0.000 0.332 136 c C -0.635 173.491 174.090 0.060 0.000 1.255 136 c CA -0.660 55.777 56.329 0.180 0.000 1.792 136 c CB -0.094 42.400 42.510 -0.027 0.000 2.300 136 c HN 0.510 nan 8.230 nan 0.000 0.515 137 W N 1.360 122.737 121.300 0.129 0.000 2.915 137 W HA 0.651 5.310 4.660 -0.002 0.000 0.337 137 W C -0.524 175.871 176.519 -0.207 0.000 1.102 137 W CA -0.621 56.717 57.345 -0.012 0.000 1.224 137 W CB 1.268 30.743 29.460 0.024 0.000 1.416 137 W HN 0.436 nan 8.180 nan 0.000 0.503 138 V N 3.585 123.491 119.914 -0.014 0.000 2.513 138 V HA 0.851 4.970 4.120 -0.001 0.000 0.299 138 V C -0.418 175.561 176.094 -0.192 0.000 1.035 138 V CA -0.340 61.911 62.300 -0.081 0.000 0.889 138 V CB 1.531 33.372 31.823 0.029 0.000 0.988 138 V HN 0.605 nan 8.190 nan 0.000 0.440 139 T N 2.595 116.972 114.554 -0.295 0.000 2.906 139 T HA 0.984 5.334 4.350 -0.001 0.000 0.295 139 T C -0.202 174.314 174.700 -0.307 0.000 1.061 139 T CA -0.222 61.616 62.100 -0.437 0.000 1.000 139 T CB 1.759 70.102 68.868 -0.875 0.000 1.103 139 T HN 1.699 nan 8.240 nan 0.000 0.486 140 G N -0.348 108.213 108.800 -0.398 0.000 2.321 140 G HA2 0.350 4.309 3.960 -0.001 0.000 0.298 140 G HA3 0.350 4.309 3.960 -0.001 0.000 0.298 140 G C -1.222 173.450 174.900 -0.381 0.000 1.385 140 G CA -0.859 44.051 45.100 -0.317 0.000 0.856 140 G HN 0.683 nan 8.290 nan 0.000 0.584 141 W N 1.191 122.434 121.300 -0.095 0.000 3.223 141 W HA 0.382 5.042 4.660 -0.000 0.000 0.389 141 W C 1.140 177.590 176.519 -0.115 0.000 1.118 141 W CA -0.058 57.183 57.345 -0.172 0.000 1.902 141 W CB 0.775 29.998 29.460 -0.394 0.000 1.094 141 W HN 0.818 nan 8.180 nan 0.000 0.666 142 G N 0.101 108.989 108.800 0.147 0.000 2.611 142 G HA2 0.074 4.034 3.960 -0.001 0.000 0.273 142 G HA3 0.074 4.034 3.960 -0.001 0.000 0.273 142 G C -0.769 174.303 174.900 0.285 0.000 1.305 142 G CA -0.375 44.845 45.100 0.199 0.000 1.010 142 G HN -0.078 nan 8.290 nan 0.000 0.509 143 Y N -0.918 119.417 120.300 0.058 0.000 2.702 143 Y HA 0.083 4.633 4.550 -0.001 0.000 0.336 143 Y C 1.855 177.773 175.900 0.030 0.000 1.235 143 Y CA 0.027 58.153 58.100 0.043 0.000 1.492 143 Y CB 0.617 39.103 38.460 0.044 0.000 1.308 143 Y HN 0.521 nan 8.280 nan 0.000 0.589 144 R N 1.097 121.684 120.500 0.144 0.000 2.312 144 R HA 0.105 4.444 4.340 -0.001 0.000 0.205 144 R C -0.188 176.156 176.300 0.072 0.000 0.904 144 R CA 0.343 56.491 56.100 0.079 0.000 1.052 144 R CB 0.285 30.606 30.300 0.035 0.000 1.014 144 R HN 0.785 nan 8.270 nan 0.000 0.503 145 K N -2.897 117.561 120.400 0.096 0.000 2.454 145 K HA 0.116 4.436 4.320 -0.001 0.000 0.279 145 K C -0.171 176.519 176.600 0.149 0.000 1.020 145 K CA -0.952 55.385 56.287 0.083 0.000 0.850 145 K CB 0.165 32.682 32.500 0.029 0.000 1.529 145 K HN -0.255 nan 8.250 nan 0.000 0.390 146 L N 1.003 122.294 121.223 0.114 0.000 1.961 146 L HA 0.053 4.393 4.340 -0.001 0.000 0.210 146 L C 0.791 177.774 176.870 0.189 0.000 1.072 146 L CA 1.737 56.667 54.840 0.150 0.000 0.749 146 L CB -0.509 41.605 42.059 0.091 0.000 0.889 146 L HN 0.528 nan 8.230 nan 0.000 0.432 147 R N 0.538 121.082 120.500 0.073 0.000 3.956 147 R HA 0.164 4.503 4.340 -0.001 0.000 0.237 147 R C -0.751 175.459 176.300 -0.151 0.000 1.552 147 R CA -0.138 55.969 56.100 0.011 0.000 1.529 147 R CB -0.034 30.272 30.300 0.011 0.000 1.376 147 R HN 0.319 nan 8.270 nan 0.000 0.733 148 D N 1.291 121.433 120.400 -0.430 0.000 2.636 148 D HA 0.406 5.046 4.640 -0.001 0.000 0.236 148 D C -0.233 175.348 176.300 -1.198 0.000 1.176 148 D CA -0.269 53.345 54.000 -0.643 0.000 1.081 148 D CB 1.209 41.754 40.800 -0.425 0.000 1.213 148 D HN 0.186 nan 8.370 nan 0.000 0.633 152 Q N 3.113 122.983 119.800 0.117 0.000 2.260 152 Q HA 0.303 4.642 4.340 -0.001 0.000 0.242 152 Q C 0.796 176.912 176.000 0.193 0.000 0.932 152 Q CA -0.265 55.612 55.803 0.123 0.000 0.891 152 Q CB 1.627 30.435 28.738 0.116 0.000 1.222 152 Q HN 0.633 nan 8.270 nan 0.000 0.453 153 N N 0.820 119.605 118.700 0.142 0.000 2.109 153 N HA -0.083 4.656 4.740 -0.001 0.000 0.188 153 N C -0.335 175.351 175.510 0.293 0.000 1.034 153 N CA 1.093 54.232 53.050 0.148 0.000 0.846 153 N CB 0.321 38.854 38.487 0.078 0.000 1.010 153 N HN 0.404 nan 8.380 nan 0.000 0.425 154 T N 1.608 116.291 114.554 0.215 0.000 2.806 154 T HA 0.274 4.624 4.350 -0.001 0.000 0.290 154 T C -0.256 174.445 174.700 0.003 0.000 0.966 154 T CA -0.676 61.527 62.100 0.172 0.000 1.060 154 T CB 1.169 70.083 68.868 0.076 0.000 0.927 154 T HN 0.170 nan 8.240 nan 0.000 0.485 155 L N 4.496 125.598 121.223 -0.203 0.000 2.559 155 L HA 0.087 4.426 4.340 -0.001 0.000 0.274 155 L C 0.219 176.860 176.870 -0.382 0.000 1.205 155 L CA 0.722 55.069 54.840 -0.821 0.000 0.907 155 L CB 0.125 41.679 42.059 -0.843 0.000 1.153 155 L HN 0.509 nan 8.230 nan 0.000 0.490 156 Q N 5.026 124.605 119.800 -0.369 0.000 2.215 156 Q HA 0.500 4.839 4.340 -0.001 0.000 0.256 156 Q C -0.805 175.096 176.000 -0.165 0.000 0.972 156 Q CA -0.604 55.101 55.803 -0.163 0.000 0.889 156 Q CB 1.936 30.618 28.738 -0.094 0.000 1.281 156 Q HN 0.711 nan 8.270 nan 0.000 0.456 157 K N -1.307 119.088 120.400 -0.008 0.000 2.477 157 K HA 0.901 5.220 4.320 -0.001 0.000 0.255 157 K C -1.603 175.135 176.600 0.231 0.000 0.952 157 K CA -1.043 55.288 56.287 0.073 0.000 0.826 157 K CB 2.140 34.801 32.500 0.269 0.000 1.331 157 K HN 0.493 nan 8.250 nan 0.000 0.437 158 A N 1.946 124.918 122.820 0.253 0.000 2.488 158 A HA 0.408 4.728 4.320 -0.001 0.000 0.295 158 A C -1.576 175.923 177.584 -0.142 0.000 1.045 158 A CA -0.883 51.220 52.037 0.110 0.000 0.703 158 A CB 1.644 20.674 19.000 0.050 0.000 1.271 158 A HN 0.753 nan 8.150 nan 0.000 0.400 159 K N 2.683 122.692 120.400 -0.652 0.000 2.258 159 K HA 0.665 4.984 4.320 -0.001 0.000 0.284 159 K C -1.197 175.156 176.600 -0.411 0.000 1.051 159 K CA -0.102 55.502 56.287 -1.138 0.000 0.923 159 K CB 0.327 31.881 32.500 -1.576 0.000 1.046 159 K HN 0.626 nan 8.250 nan 0.000 0.474 160 I N 6.756 127.102 120.570 -0.373 0.000 2.569 160 I HA 0.322 4.491 4.170 -0.001 0.000 0.290 160 I C -2.231 173.660 176.117 -0.377 0.000 1.088 160 I CA -2.513 58.584 61.300 -0.337 0.000 1.047 160 I CB 2.208 40.086 38.000 -0.203 0.000 1.237 160 I HN 0.595 nan 8.210 nan 0.000 0.421 161 P HA 0.275 nan 4.420 nan 0.000 0.279 161 P C -0.718 176.428 177.300 -0.256 0.000 1.239 161 P CA -0.301 62.599 63.100 -0.333 0.000 0.789 161 P CB 1.179 32.662 31.700 -0.362 0.000 0.933 162 L N 2.403 123.532 121.223 -0.157 0.000 2.436 162 L HA 0.351 4.690 4.340 -0.001 0.000 0.265 162 L C 0.848 177.663 176.870 -0.092 0.000 1.168 162 L CA -0.602 54.169 54.840 -0.114 0.000 0.815 162 L CB 0.775 42.802 42.059 -0.053 0.000 1.109 162 L HN 0.262 nan 8.230 nan 0.000 0.462 163 V N -1.923 117.952 119.914 -0.066 0.000 2.914 163 V HA 0.580 4.699 4.120 -0.001 0.000 0.314 163 V C 0.142 176.225 176.094 -0.019 0.000 1.084 163 V CA -0.793 61.480 62.300 -0.045 0.000 0.963 163 V CB 1.523 33.322 31.823 -0.040 0.000 1.025 163 V HN 0.850 nan 8.190 nan 0.000 0.432 164 T N 0.289 114.836 114.554 -0.011 0.000 2.903 164 T HA 0.080 4.430 4.350 -0.001 0.000 0.314 164 T C 1.033 175.741 174.700 0.013 0.000 1.078 164 T CA 0.692 62.792 62.100 0.001 0.000 1.114 164 T CB 0.439 69.308 68.868 0.000 0.000 0.987 164 T HN 1.046 nan 8.240 nan 0.000 0.548 165 N N 0.939 119.652 118.700 0.023 0.000 2.223 165 N HA -0.190 4.549 4.740 -0.001 0.000 0.185 165 N C 1.647 177.183 175.510 0.043 0.000 1.016 165 N CA 1.898 54.969 53.050 0.036 0.000 0.863 165 N CB -0.437 38.078 38.487 0.047 0.000 0.983 165 N HN 0.885 nan 8.380 nan 0.000 0.429 166 E N -0.281 119.939 120.200 0.033 0.000 2.110 166 E HA -0.221 4.128 4.350 -0.001 0.000 0.193 166 E C 1.561 178.181 176.600 0.035 0.000 0.988 166 E CA 1.080 57.500 56.400 0.034 0.000 0.804 166 E CB -0.092 29.622 29.700 0.022 0.000 0.745 166 E HN 0.447 nan 8.360 nan 0.000 0.458 167 E N 0.239 120.454 120.200 0.025 0.000 2.072 167 E HA -0.169 4.180 4.350 -0.001 0.000 0.191 167 E C 1.970 178.591 176.600 0.036 0.000 0.985 167 E CA 1.316 57.728 56.400 0.020 0.000 0.801 167 E CB -0.711 28.993 29.700 0.005 0.000 0.750 167 E HN 0.295 nan 8.360 nan 0.000 0.452 168 c N 0.372 119.003 118.600 0.052 0.000 2.429 168 c HA -0.093 4.476 4.570 -0.001 0.000 0.277 168 c C 2.697 176.884 174.090 0.162 0.000 1.262 168 c CA 1.442 57.830 56.329 0.099 0.000 1.733 168 c CB -1.025 41.528 42.510 0.071 0.000 2.010 168 c HN 0.595 nan 8.230 nan 0.000 0.483 169 Q N 1.050 120.926 119.800 0.126 0.000 2.135 169 Q HA -0.172 4.168 4.340 -0.001 0.000 0.204 169 Q C 2.123 178.200 176.000 0.129 0.000 0.981 169 Q CA 1.889 57.781 55.803 0.148 0.000 0.856 169 Q CB -0.367 28.435 28.738 0.107 0.000 0.902 169 Q HN 0.640 nan 8.270 nan 0.000 0.425 170 K N -0.733 119.713 120.400 0.076 0.000 2.209 170 K HA -0.067 4.252 4.320 -0.001 0.000 0.204 170 K C 1.700 178.304 176.600 0.007 0.000 1.048 170 K CA 0.927 57.238 56.287 0.040 0.000 0.940 170 K CB 0.151 32.662 32.500 0.018 0.000 0.729 170 K HN 0.095 nan 8.250 nan 0.000 0.451 171 R N -0.507 119.981 120.500 -0.020 0.000 2.276 171 R HA 0.090 4.429 4.340 -0.001 0.000 0.196 171 R C 0.055 176.121 176.300 -0.390 0.000 0.961 171 R CA 0.592 56.569 56.100 -0.204 0.000 1.024 171 R CB 0.002 30.141 30.300 -0.269 0.000 0.940 171 R HN 0.164 nan 8.270 nan 0.000 0.480 172 Y N -1.073 119.277 120.300 0.084 0.000 2.477 172 Y HA 0.356 4.905 4.550 -0.001 0.000 0.347 172 Y C 1.415 177.437 175.900 0.204 0.000 0.981 172 Y CA -0.583 57.626 58.100 0.181 0.000 1.033 172 Y CB 1.872 40.448 38.460 0.193 0.000 1.245 172 Y HN 0.146 nan 8.280 nan 0.000 0.455 173 G N 0.995 109.904 108.800 0.181 0.000 2.359 173 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.311 173 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.311 173 G C -0.067 174.770 174.900 -0.106 0.000 1.025 173 G CA 1.649 46.765 45.100 0.027 0.000 0.694 173 G HN 0.755 nan 8.290 nan 0.000 0.542 174 H N -2.172 116.985 119.070 0.144 0.000 2.797 174 H HA 0.693 5.248 4.556 -0.001 0.000 0.362 174 H C -0.196 175.198 175.328 0.110 0.000 1.183 174 H CA -0.825 55.288 56.048 0.110 0.000 1.197 174 H CB 1.352 31.225 29.762 0.185 0.000 1.835 174 H HN 0.036 nan 8.280 nan 0.000 0.567 175 K N 1.879 122.412 120.400 0.221 0.000 2.404 175 K HA 0.265 4.584 4.320 -0.001 0.000 0.257 175 K C -1.399 175.300 176.600 0.165 0.000 1.026 175 K CA -0.421 55.956 56.287 0.150 0.000 0.951 175 K CB 0.019 32.571 32.500 0.087 0.000 1.203 175 K HN 0.440 nan 8.250 nan 0.000 0.446 176 I N 5.401 126.069 120.570 0.164 0.000 2.294 176 I HA 0.070 4.240 4.170 -0.001 0.000 0.295 176 I C 0.786 176.957 176.117 0.091 0.000 1.098 176 I CA -0.091 61.288 61.300 0.131 0.000 1.277 176 I CB -0.255 37.814 38.000 0.114 0.000 1.434 176 I HN 0.726 nan 8.210 nan 0.000 0.498 177 T N 2.972 117.561 114.554 0.058 0.000 2.788 177 T HA 0.175 4.524 4.350 -0.001 0.000 0.280 177 T C 1.552 176.256 174.700 0.007 0.000 0.984 177 T CA -0.343 61.773 62.100 0.027 0.000 0.972 177 T CB 0.824 69.647 68.868 -0.075 0.000 1.039 177 T HN 0.664 nan 8.240 nan 0.000 0.530 178 H N -0.125 118.933 119.070 -0.021 0.000 2.563 178 H HA 0.170 4.725 4.556 -0.001 0.000 0.272 178 H C 0.869 176.166 175.328 -0.052 0.000 1.005 178 H CA 0.423 56.453 56.048 -0.029 0.000 1.171 178 H CB -0.174 29.568 29.762 -0.033 0.000 1.351 178 H HN 0.647 nan 8.280 nan 0.000 0.602 179 K N 0.453 120.578 120.400 -0.459 0.000 2.417 179 K HA 0.254 4.574 4.320 -0.001 0.000 0.196 179 K C 0.088 176.623 176.600 -0.109 0.000 1.023 179 K CA 0.021 56.087 56.287 -0.368 0.000 1.122 179 K CB 0.493 32.647 32.500 -0.576 0.000 0.850 179 K HN 0.263 nan 8.250 nan 0.000 0.521 180 M N 0.711 120.275 119.600 -0.060 0.000 2.662 180 M HA 0.486 4.965 4.480 -0.001 0.000 0.310 180 M C -1.008 175.302 176.300 0.016 0.000 1.204 180 M CA -0.840 54.463 55.300 0.005 0.000 0.891 180 M CB 2.574 35.185 32.600 0.018 0.000 1.732 180 M HN -0.076 nan 8.290 nan 0.000 0.467 181 I N 0.572 121.161 120.570 0.032 0.000 2.656 181 I HA 0.555 4.724 4.170 -0.001 0.000 0.292 181 I C -1.573 174.577 176.117 0.055 0.000 1.144 181 I CA -0.424 60.894 61.300 0.030 0.000 1.038 181 I CB 1.547 39.559 38.000 0.019 0.000 1.244 181 I HN 0.785 nan 8.210 nan 0.000 0.420 182 c N 5.445 124.058 118.600 0.021 0.000 2.562 182 c HA 1.003 5.572 4.570 -0.001 0.000 0.332 182 c C 0.002 174.097 174.090 0.009 0.000 1.201 182 c CA -0.436 55.916 56.329 0.039 0.000 1.803 182 c CB 1.048 43.545 42.510 -0.021 0.000 2.328 182 c HN 0.837 nan 8.230 nan 0.000 0.500 183 A N 0.854 123.706 122.820 0.053 0.000 2.488 183 A HA 0.745 5.064 4.320 -0.001 0.000 0.298 183 A C -1.824 175.739 177.584 -0.035 0.000 1.044 183 A CA -0.364 51.639 52.037 -0.057 0.000 0.693 183 A CB 0.629 19.519 19.000 -0.184 0.000 1.272 183 A HN 0.761 nan 8.150 nan 0.000 0.402 184 Y N 1.108 121.393 120.300 -0.025 0.000 2.342 184 Y HA 0.465 5.014 4.550 -0.001 0.000 0.334 184 Y C 1.586 177.471 175.900 -0.025 0.000 1.067 184 Y CA -0.413 57.670 58.100 -0.029 0.000 1.128 184 Y CB 1.701 40.142 38.460 -0.032 0.000 1.200 184 Y HN 0.936 nan 8.280 nan 0.000 0.464 185 R N 2.056 122.625 120.500 0.116 0.000 2.119 185 R HA -0.196 4.144 4.340 -0.001 0.000 0.246 185 R C 1.448 177.781 176.300 0.055 0.000 1.146 185 R CA 2.381 58.515 56.100 0.056 0.000 0.962 185 R CB -0.233 30.092 30.300 0.040 0.000 0.863 185 R HN 0.794 nan 8.270 nan 0.000 0.442 186 E N -0.091 120.156 120.200 0.077 0.000 2.489 186 E HA 0.107 4.457 4.350 -0.001 0.000 0.193 186 E C 0.292 176.914 176.600 0.036 0.000 1.057 186 E CA 0.590 57.013 56.400 0.037 0.000 0.866 186 E CB -0.434 29.273 29.700 0.012 0.000 0.916 186 E HN 0.402 nan 8.360 nan 0.000 0.500 187 G N 2.146 110.997 108.800 0.084 0.000 2.854 187 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.686 187 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.686 187 G C -0.689 174.233 174.900 0.037 0.000 1.202 187 G CA -0.007 45.139 45.100 0.077 0.000 0.878 187 G HN 0.284 nan 8.290 nan 0.000 0.583 188 K N 0.421 120.858 120.400 0.061 0.000 6.987 188 K HA -0.043 4.276 4.320 -0.001 0.000 0.613 188 K C -0.143 176.540 176.600 0.138 0.000 2.559 188 K CA 1.855 58.204 56.287 0.103 0.000 1.952 188 K CB -0.030 32.561 32.500 0.153 0.000 1.920 188 K HN 1.243 nan 8.250 nan 0.000 0.278 189 D N -0.661 119.794 120.400 0.093 0.000 2.807 189 D HA 0.498 5.137 4.640 -0.001 0.000 0.279 189 D C -1.546 174.794 176.300 0.067 0.000 1.247 189 D CA 0.235 54.286 54.000 0.085 0.000 0.749 189 D CB 0.935 41.775 40.800 0.066 0.000 1.264 189 D HN 0.511 nan 8.370 nan 0.000 0.421 190 A N 0.049 122.906 122.820 0.063 0.000 2.259 190 A HA 0.753 5.072 4.320 -0.001 0.000 0.278 190 A C 0.073 177.662 177.584 0.008 0.000 1.107 190 A CA -0.027 52.032 52.037 0.038 0.000 0.828 190 A CB 0.670 19.685 19.000 0.025 0.000 1.111 190 A HN 0.744 nan 8.150 nan 0.000 0.498 191 c N -0.910 117.696 118.600 0.010 0.000 3.293 191 c HA 0.570 5.140 4.570 -0.001 0.000 0.362 191 c C -0.158 173.894 174.090 -0.062 0.000 1.539 191 c CA -0.839 55.487 56.329 -0.005 0.000 1.201 191 c CB 0.932 43.481 42.510 0.065 0.000 1.770 191 c HN 1.089 nan 8.230 nan 0.000 0.440 192 K N 0.598 120.879 120.400 -0.198 0.000 2.524 192 K HA 0.375 4.695 4.320 -0.001 0.000 0.279 192 K C 1.066 177.491 176.600 -0.293 0.000 0.993 192 K CA 1.874 57.949 56.287 -0.355 0.000 1.030 192 K CB -0.082 31.969 32.500 -0.748 0.000 0.891 192 K HN 1.564 nan 8.250 nan 0.000 0.488 193 G N 3.497 112.255 108.800 -0.070 0.000 2.279 193 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.223 193 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.223 193 G C 0.481 175.553 174.900 0.287 0.000 1.015 193 G CA 0.276 45.472 45.100 0.160 0.000 0.621 193 G HN 0.763 nan 8.290 nan 0.000 0.506 194 D N 1.301 121.795 120.400 0.156 0.000 2.348 194 D HA 0.203 4.842 4.640 -0.001 0.000 0.211 194 D C 1.341 177.729 176.300 0.146 0.000 0.998 194 D CA 0.739 54.832 54.000 0.156 0.000 0.873 194 D CB 0.112 40.960 40.800 0.080 0.000 0.925 194 D HN 0.391 nan 8.370 nan 0.000 0.524 195 S N -0.324 115.458 115.700 0.137 0.000 2.571 195 S HA 0.231 4.700 4.470 -0.001 0.000 0.298 195 S C 1.647 176.298 174.600 0.084 0.000 1.280 195 S CA 0.848 59.136 58.200 0.146 0.000 1.052 195 S CB 0.810 64.165 63.200 0.258 0.000 0.799 195 S HN 0.486 nan 8.310 nan 0.000 0.501 196 G N 1.962 110.795 108.800 0.055 0.000 2.267 196 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.257 196 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.257 196 G C 0.611 175.574 174.900 0.105 0.000 0.998 196 G CA 0.361 45.483 45.100 0.036 0.000 0.620 196 G HN 1.160 nan 8.290 nan 0.000 0.529 197 G N -0.441 108.439 108.800 0.133 0.000 2.443 197 G HA2 0.564 4.524 3.960 -0.001 0.000 0.286 197 G HA3 0.564 4.524 3.960 -0.001 0.000 0.286 197 G C 0.329 175.316 174.900 0.144 0.000 1.393 197 G CA 1.397 46.582 45.100 0.141 0.000 1.080 197 G HN 1.611 nan 8.290 nan 0.000 0.566 202 V N 1.394 121.229 119.914 -0.132 0.000 3.167 202 V HA -0.259 3.861 4.120 -0.001 0.000 0.249 202 V C 0.229 176.197 176.094 -0.210 0.000 1.844 202 V CA 1.347 63.567 62.300 -0.134 0.000 1.697 202 V CB 0.107 31.880 31.823 -0.084 0.000 0.855 202 V HN 0.631 nan 8.190 nan 0.000 0.453 203 W N 4.713 125.920 121.300 -0.155 0.000 2.287 203 W HA 0.570 5.230 4.660 0.000 0.000 0.313 203 W C 0.426 176.679 176.519 -0.443 0.000 1.267 203 W CA -0.065 57.168 57.345 -0.186 0.000 1.201 203 W CB 0.550 29.839 29.460 -0.284 0.000 1.196 203 W HN 0.657 nan 8.180 nan 0.000 0.536 210 V N 1.803 121.644 119.914 -0.122 0.000 2.407 210 V HA 0.453 4.573 4.120 -0.001 0.000 0.245 210 V C 1.290 177.332 176.094 -0.087 0.000 1.041 210 V CA 1.593 63.786 62.300 -0.179 0.000 1.040 210 V CB -0.230 31.343 31.823 -0.417 0.000 0.671 210 V HN 0.793 nan 8.190 nan 0.000 0.455 211 G N -1.152 107.600 108.800 -0.080 0.000 2.694 211 G HA2 0.703 4.663 3.960 -0.001 0.000 0.290 211 G HA3 0.703 4.663 3.960 -0.001 0.000 0.290 211 G C -1.587 173.369 174.900 0.094 0.000 1.386 211 G CA -0.641 44.461 45.100 0.005 0.000 0.872 211 G HN 0.060 nan 8.290 nan 0.000 0.475 212 I N 0.880 121.557 120.570 0.179 0.000 2.418 212 I HA 0.243 4.413 4.170 -0.001 0.000 0.287 212 I C 0.190 176.451 176.117 0.241 0.000 1.008 212 I CA -0.613 60.790 61.300 0.172 0.000 1.104 212 I CB 2.221 40.263 38.000 0.071 0.000 1.264 212 I HN 0.290 nan 8.210 nan 0.000 0.438 213 T N 3.959 118.659 114.554 0.242 0.000 2.822 213 T HA -0.019 4.330 4.350 -0.001 0.000 0.288 213 T C 0.820 175.507 174.700 -0.022 0.000 0.991 213 T CA 0.521 62.625 62.100 0.007 0.000 1.176 213 T CB 0.742 69.647 68.868 0.062 0.000 0.951 213 T HN 0.763 nan 8.240 nan 0.000 0.526 214 S N 3.256 118.848 115.700 -0.181 0.000 3.148 214 S HA 0.418 4.888 4.470 -0.001 0.000 0.246 214 S C -0.537 174.096 174.600 0.055 0.000 1.041 214 S CA -0.396 57.835 58.200 0.052 0.000 0.813 214 S CB 0.442 63.720 63.200 0.131 0.000 0.813 214 S HN 0.864 nan 8.310 nan 0.000 0.546 215 W N -0.229 120.874 121.300 -0.328 0.000 2.826 215 W HA 0.613 5.273 4.660 -0.000 0.000 0.410 215 W C -0.651 175.682 176.519 -0.310 0.000 1.128 215 W CA -0.466 56.691 57.345 -0.313 0.000 1.176 215 W CB 0.287 29.562 29.460 -0.308 0.000 1.475 215 W HN 0.599 nan 8.180 nan 0.000 0.588 216 G N 0.593 109.407 108.800 0.022 0.000 2.377 216 G HA2 0.334 4.294 3.960 -0.001 0.000 0.297 216 G HA3 0.334 4.294 3.960 -0.001 0.000 0.297 216 G C -2.155 172.859 174.900 0.189 0.000 1.547 216 G CA -0.960 44.083 45.100 -0.094 0.000 0.833 216 G HN 0.503 nan 8.290 nan 0.000 0.583 217 E N 0.697 121.080 120.200 0.305 0.000 2.003 217 E HA 0.530 4.879 4.350 -0.001 0.000 0.279 217 E C 1.085 177.766 176.600 0.136 0.000 1.132 217 E CA 1.485 58.041 56.400 0.260 0.000 0.888 217 E CB 0.061 29.939 29.700 0.297 0.000 1.056 217 E HN 2.033 nan 8.360 nan 0.000 0.399 218 G N 3.021 111.883 108.800 0.103 0.000 2.562 218 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.250 218 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.250 218 G C -0.602 174.332 174.900 0.057 0.000 1.269 218 G CA -0.289 44.855 45.100 0.073 0.000 0.919 218 G HN 0.791 nan 8.290 nan 0.000 0.574 219 c N -0.404 118.228 118.600 0.054 0.000 2.551 219 c HA 0.831 5.400 4.570 -0.001 0.000 0.332 219 c C 1.113 175.231 174.090 0.046 0.000 1.139 219 c CA 0.883 57.239 56.329 0.046 0.000 1.328 219 c CB 0.509 43.054 42.510 0.059 0.000 1.903 219 c HN 2.710 nan 8.230 nan 0.000 0.459 220 A N 2.415 125.261 122.820 0.043 0.000 2.816 220 A HA -0.220 4.100 4.320 -0.001 0.000 0.270 220 A C 0.358 177.964 177.584 0.037 0.000 1.413 220 A CA 1.199 53.265 52.037 0.048 0.000 0.866 220 A CB -1.937 17.091 19.000 0.047 0.000 1.032 220 A HN 0.902 nan 8.150 nan 0.000 0.642 221 Q N -0.477 119.341 119.800 0.029 0.000 2.354 221 Q HA 0.365 4.704 4.340 -0.001 0.000 0.244 221 Q C 0.786 176.791 176.000 0.008 0.000 0.969 221 Q CA -0.145 55.667 55.803 0.016 0.000 0.885 221 Q CB 0.638 29.381 28.738 0.010 0.000 1.241 221 Q HN 0.783 nan 8.270 nan 0.000 0.461 222 R N 0.830 121.331 120.500 0.002 0.000 2.590 222 R HA -0.006 4.334 4.340 -0.001 0.000 0.274 222 R C -0.502 175.783 176.300 -0.026 0.000 1.061 222 R CA 0.021 56.121 56.100 -0.000 0.000 1.081 222 R CB 0.326 30.625 30.300 -0.002 0.000 0.984 222 R HN 0.714 nan 8.270 nan 0.000 0.448 223 E N 0.648 120.831 120.200 -0.027 0.000 2.586 223 E HA -0.212 4.137 4.350 -0.001 0.000 0.259 223 E C -0.790 175.728 176.600 -0.137 0.000 1.107 223 E CA 0.539 56.899 56.400 -0.066 0.000 0.754 223 E CB -0.578 29.082 29.700 -0.067 0.000 1.335 223 E HN 0.571 nan 8.360 nan 0.000 0.411 224 R N -0.486 119.952 120.500 -0.103 0.000 2.718 224 R HA 0.261 4.600 4.340 -0.001 0.000 0.266 224 R C -2.759 173.541 176.300 0.000 0.000 1.776 224 R CA -1.856 54.155 56.100 -0.149 0.000 1.567 224 R CB 0.844 31.086 30.300 -0.096 0.000 1.336 224 R HN -0.010 nan 8.270 nan 0.000 0.619 225 P HA 0.038 nan 4.420 nan 0.000 0.269 225 P C 0.559 177.863 177.300 0.006 0.000 1.209 225 P CA 0.072 63.200 63.100 0.047 0.000 0.776 225 P CB 0.757 32.483 31.700 0.045 0.000 0.876 226 G N 1.266 110.047 108.800 -0.032 0.000 2.483 226 G HA2 0.399 4.358 3.960 -0.001 0.000 0.248 226 G HA3 0.399 4.358 3.960 -0.001 0.000 0.248 226 G C -0.698 173.969 174.900 -0.388 0.000 1.248 226 G CA -0.290 44.675 45.100 -0.226 0.000 0.838 226 G HN 0.355 nan 8.290 nan 0.000 0.566 227 V N 1.979 121.369 119.914 -0.874 0.000 2.483 227 V HA 0.507 4.626 4.120 -0.001 0.000 0.295 227 V C -0.881 174.721 176.094 -0.820 0.000 1.035 227 V CA -0.584 61.168 62.300 -0.914 0.000 0.896 227 V CB 0.909 31.617 31.823 -1.858 0.000 0.986 227 V HN 0.633 nan 8.190 nan 0.000 0.447 228 Y N 0.537 120.672 120.300 -0.274 0.000 2.576 228 Y HA 0.504 5.054 4.550 -0.001 0.000 0.346 228 Y C 0.671 176.532 175.900 -0.065 0.000 1.018 228 Y CA -1.022 57.001 58.100 -0.129 0.000 1.050 228 Y CB 1.720 40.122 38.460 -0.097 0.000 1.280 228 Y HN 0.498 nan 8.280 nan 0.000 0.474 229 T N 1.779 116.407 114.554 0.124 0.000 2.870 229 T HA 0.014 4.363 4.350 -0.001 0.000 0.300 229 T C 0.116 174.881 174.700 0.109 0.000 0.989 229 T CA -0.321 61.821 62.100 0.070 0.000 1.139 229 T CB -0.106 68.738 68.868 -0.039 0.000 0.920 229 T HN 0.389 nan 8.240 nan 0.000 0.537 230 N N 3.658 122.436 118.700 0.129 0.000 2.605 230 N HA 0.063 4.802 4.740 -0.001 0.000 0.258 230 N C 1.228 176.855 175.510 0.195 0.000 1.156 230 N CA -0.279 52.837 53.050 0.111 0.000 1.008 230 N CB -0.048 38.472 38.487 0.054 0.000 1.354 230 N HN 0.345 nan 8.380 nan 0.000 0.509 231 V N 3.107 123.120 119.914 0.165 0.000 2.317 231 V HA -0.261 3.859 4.120 -0.001 0.000 0.251 231 V C 2.276 178.497 176.094 0.212 0.000 1.065 231 V CA 1.708 64.133 62.300 0.210 0.000 1.049 231 V CB -0.622 31.270 31.823 0.116 0.000 0.651 231 V HN 0.554 nan 8.190 nan 0.000 0.450 232 V N -0.045 119.946 119.914 0.127 0.000 2.568 232 V HA -0.217 3.902 4.120 -0.001 0.000 0.253 232 V C 2.384 178.513 176.094 0.058 0.000 1.072 232 V CA 1.996 64.354 62.300 0.097 0.000 1.084 232 V CB -0.435 31.436 31.823 0.081 0.000 0.676 232 V HN 0.596 nan 8.190 nan 0.000 0.469 233 E N -0.969 119.227 120.200 -0.006 0.000 2.511 233 E HA -0.057 4.293 4.350 -0.001 0.000 0.196 233 E C 0.620 176.966 176.600 -0.423 0.000 1.066 233 E CA 0.643 56.907 56.400 -0.227 0.000 0.871 233 E CB 0.021 29.478 29.700 -0.406 0.000 0.863 233 E HN 0.869 nan 8.360 nan 0.000 0.520 234 Y N -1.107 119.245 120.300 0.087 0.000 2.682 234 Y HA 0.029 4.579 4.550 -0.001 0.000 0.251 234 Y C 1.780 177.823 175.900 0.238 0.000 1.172 234 Y CA -0.259 57.952 58.100 0.184 0.000 1.186 234 Y CB 0.216 38.768 38.460 0.154 0.000 1.216 234 Y HN -0.106 nan 8.280 nan 0.000 0.540 235 V N -2.878 117.177 119.914 0.235 0.000 2.490 235 V HA -0.187 3.933 4.120 -0.001 0.000 0.250 235 V C 1.610 177.790 176.094 0.145 0.000 1.061 235 V CA 2.116 64.518 62.300 0.170 0.000 1.064 235 V CB -0.063 31.824 31.823 0.106 0.000 0.670 235 V HN 0.172 nan 8.190 nan 0.000 0.461 236 D N -0.643 119.851 120.400 0.155 0.000 2.123 236 D HA -0.143 4.496 4.640 -0.001 0.000 0.200 236 D C 1.652 178.047 176.300 0.159 0.000 0.976 236 D CA 1.657 55.730 54.000 0.122 0.000 0.831 236 D CB -0.333 40.536 40.800 0.115 0.000 0.974 236 D HN 0.725 nan 8.370 nan 0.000 0.469 237 W N 1.810 123.166 121.300 0.094 0.000 2.355 237 W HA -0.114 4.546 4.660 -0.001 0.000 0.309 237 W C 2.092 178.627 176.519 0.027 0.000 1.206 237 W CA 1.202 58.609 57.345 0.103 0.000 1.284 237 W CB -0.433 29.198 29.460 0.284 0.000 1.145 237 W HN -0.147 nan 8.180 nan 0.000 0.502 238 I N 0.243 120.908 120.570 0.157 0.000 2.208 238 I HA -0.310 3.859 4.170 -0.001 0.000 0.245 238 I C 2.400 178.327 176.117 -0.318 0.000 1.097 238 I CA 1.349 62.557 61.300 -0.152 0.000 1.363 238 I CB -0.936 37.099 38.000 0.057 0.000 1.051 238 I HN 0.087 nan 8.210 nan 0.000 0.413 239 L N 1.068 122.191 121.223 -0.167 0.000 2.017 239 L HA -0.240 4.099 4.340 -0.001 0.000 0.208 239 L C 2.492 179.220 176.870 -0.236 0.000 1.073 239 L CA 2.000 56.732 54.840 -0.179 0.000 0.745 239 L CB -0.784 41.227 42.059 -0.080 0.000 0.894 239 L HN 0.290 nan 8.230 nan 0.000 0.432 240 E N -0.826 119.237 120.200 -0.229 0.000 2.077 240 E HA -0.235 4.114 4.350 -0.001 0.000 0.193 240 E C 1.728 178.120 176.600 -0.347 0.000 0.989 240 E CA 1.073 57.331 56.400 -0.236 0.000 0.800 240 E CB 0.058 29.647 29.700 -0.185 0.000 0.746 240 E HN 0.350 nan 8.360 nan 0.000 0.452 241 K N -0.007 120.047 120.400 -0.576 0.000 2.296 241 K HA -0.024 4.295 4.320 -0.001 0.000 0.200 241 K C 2.076 178.304 176.600 -0.619 0.000 1.048 241 K CA 1.399 57.308 56.287 -0.630 0.000 0.966 241 K CB -0.033 31.852 32.500 -1.025 0.000 0.754 241 K HN 0.328 nan 8.250 nan 0.000 0.466 242 T N -1.825 112.282 114.554 -0.744 0.000 3.081 242 T HA 0.098 4.448 4.350 -0.001 0.000 0.250 242 T C 0.756 175.248 174.700 -0.347 0.000 1.100 242 T CA -0.110 61.387 62.100 -1.005 0.000 1.038 242 T CB 0.137 68.266 68.868 -1.232 0.000 0.962 242 T HN 0.037 nan 8.240 nan 0.000 0.516 243 Q N 1.533 121.201 119.800 -0.219 0.000 2.288 243 Q HA 0.598 4.938 4.340 -0.001 0.000 0.258 243 Q C 0.344 176.344 176.000 0.000 0.000 0.957 243 Q CA -0.631 55.125 55.803 -0.078 0.000 0.919 243 Q CB 1.181 29.868 28.738 -0.084 0.000 1.185 243 Q HN 0.552 nan 8.270 nan 0.000 0.408 244 A N 2.361 125.211 122.820 0.050 0.000 2.609 244 A HA 0.200 4.519 4.320 -0.001 0.000 0.235 244 A C 0.295 177.898 177.584 0.032 0.000 1.092 244 A CA 0.063 52.139 52.037 0.064 0.000 0.780 244 A CB 0.065 19.097 19.000 0.052 0.000 1.031 244 A HN 0.628 nan 8.150 nan 0.000 0.515 245 V N 0.000 119.934 119.914 0.033 0.000 2.409 245 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 245 V CA 0.000 62.311 62.300 0.018 0.000 1.235 245 V CB 0.000 31.835 31.823 0.019 0.000 1.184 245 V HN 0.000 nan 8.190 nan 0.000 0.556