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 1yar_1_G DATA FIRST_RESID 13 DATA SEQUENCE TVFSPDGRLF QVEYAREAVK KGSTALGMKF ANGVLLISDK KVRSRLIEQN DATA SEQUENCE SIEKIQLIDD YVAAVTSGLV ADARVLVDFA RISAQQEKVT YGSLVNIENL DATA SEQUENCE VKRVADQMQQ YTQYGGVRPY GVSLIFAGID QIGPRLFDCD PAGTINEYKA DATA SEQUENCE TAIGSGKDAV VSFLEREYKE NLPEKEAVTL GIKALKSSLE EGEELKAPEI DATA SEQUENCE ASITVGNKYR IYDQEEVKKF L 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 13 T HA 0.000 nan 4.350 nan 0.000 0.228 13 T C 0.000 174.585 174.700 -0.192 0.000 1.109 13 T CA 0.000 62.021 62.100 -0.132 0.000 1.349 13 T CB 0.000 68.787 68.868 -0.134 0.000 0.612 14 V N -0.406 119.401 119.914 -0.178 0.000 3.126 14 V HA 0.936 5.056 4.120 0.000 0.000 0.314 14 V C -0.768 175.198 176.094 -0.213 0.000 1.138 14 V CA -1.388 60.802 62.300 -0.183 0.000 1.034 14 V CB 1.473 33.273 31.823 -0.038 0.000 1.075 14 V HN 0.520 nan 8.190 nan 0.000 0.442 15 F N 2.263 122.207 119.950 -0.011 0.000 2.443 15 F HA 0.588 5.115 4.527 -0.000 0.000 0.353 15 F C 1.340 177.160 175.800 0.034 0.000 1.101 15 F CA 0.568 58.564 58.000 -0.007 0.000 1.226 15 F CB 1.360 40.349 39.000 -0.018 0.000 1.140 15 F HN 0.865 nan 8.300 nan 0.000 0.557 16 S N 2.934 118.788 115.700 0.257 0.000 2.624 16 S HA 0.310 4.780 4.470 0.000 0.000 0.263 16 S C -1.867 172.848 174.600 0.190 0.000 1.287 16 S CA -1.098 57.250 58.200 0.246 0.000 0.990 16 S CB 1.111 64.548 63.200 0.395 0.000 0.950 16 S HN 0.399 nan 8.310 nan 0.000 0.561 17 P HA -0.051 nan 4.420 nan 0.000 0.218 17 P C 0.262 177.605 177.300 0.073 0.000 1.146 17 P CA 1.147 64.299 63.100 0.087 0.000 0.813 17 P CB -0.059 31.684 31.700 0.070 0.000 0.778 18 D N -2.094 118.367 120.400 0.102 0.000 2.340 18 D HA 0.162 4.802 4.640 0.000 0.000 0.220 18 D C 1.364 177.696 176.300 0.054 0.000 1.039 18 D CA 0.746 54.788 54.000 0.071 0.000 0.866 18 D CB -0.464 40.388 40.800 0.087 0.000 0.913 18 D HN 0.100 nan 8.370 nan 0.000 0.523 19 G N 1.178 110.033 108.800 0.092 0.000 2.137 19 G HA2 -0.308 3.652 3.960 0.000 0.000 0.237 19 G HA3 -0.308 3.652 3.960 0.000 0.000 0.237 19 G C 0.251 175.282 174.900 0.218 0.000 1.002 19 G CA -0.337 44.840 45.100 0.129 0.000 0.702 19 G HN 0.284 nan 8.290 nan 0.000 0.515 20 R N -0.949 119.602 120.500 0.085 0.000 2.598 20 R HA 0.721 5.061 4.340 0.000 0.000 0.279 20 R C 0.201 176.359 176.300 -0.236 0.000 0.984 20 R CA -0.819 55.172 56.100 -0.181 0.000 0.999 20 R CB 1.091 31.060 30.300 -0.552 0.000 1.114 20 R HN 0.164 nan 8.270 nan 0.000 0.493 21 L N 3.275 124.280 121.223 -0.363 0.000 2.335 21 L HA 0.266 4.606 4.340 0.000 0.000 0.268 21 L C 0.284 176.913 176.870 -0.402 0.000 1.037 21 L CA -0.288 54.335 54.840 -0.362 0.000 0.895 21 L CB 0.485 42.333 42.059 -0.353 0.000 1.266 21 L HN 0.675 nan 8.230 nan 0.000 0.439 22 F N 0.274 120.039 119.950 -0.308 0.000 2.216 22 F HA -0.185 4.342 4.527 0.000 0.000 0.300 22 F C 2.448 177.740 175.800 -0.847 0.000 1.085 22 F CA 1.147 58.796 58.000 -0.584 0.000 1.326 22 F CB -0.006 38.631 39.000 -0.606 0.000 1.027 22 F HN 0.549 nan 8.300 nan 0.000 0.497 23 Q N 0.081 119.676 119.800 -0.341 0.000 2.124 23 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 23 Q C 2.600 178.533 176.000 -0.111 0.000 0.977 23 Q CA 1.395 57.084 55.803 -0.191 0.000 0.850 23 Q CB -0.816 27.879 28.738 -0.072 0.000 0.901 23 Q HN 0.309 nan 8.270 nan 0.000 0.429 24 V N 1.195 121.024 119.914 -0.140 0.000 2.358 24 V HA -0.223 3.897 4.120 0.000 0.000 0.246 24 V C 2.105 178.168 176.094 -0.052 0.000 1.047 24 V CA 1.760 64.014 62.300 -0.076 0.000 1.035 24 V CB -0.532 31.233 31.823 -0.096 0.000 0.658 24 V HN 0.379 nan 8.190 nan 0.000 0.452 25 E N -0.703 119.421 120.200 -0.127 0.000 2.110 25 E HA -0.218 4.132 4.350 0.000 0.000 0.193 25 E C 2.150 178.860 176.600 0.183 0.000 0.988 25 E CA 1.693 58.079 56.400 -0.022 0.000 0.804 25 E CB -0.271 29.372 29.700 -0.095 0.000 0.745 25 E HN 0.748 nan 8.360 nan 0.000 0.458 26 Y N 0.468 120.813 120.300 0.074 0.000 2.242 26 Y HA -0.150 4.400 4.550 0.000 0.000 0.291 26 Y C 2.648 178.575 175.900 0.044 0.000 1.137 26 Y CA -0.023 58.118 58.100 0.069 0.000 1.181 26 Y CB -0.125 38.380 38.460 0.076 0.000 0.989 26 Y HN 0.090 nan 8.280 nan 0.000 0.527 27 A N 0.989 123.923 122.820 0.189 0.000 1.940 27 A HA -0.223 4.097 4.320 0.000 0.000 0.219 27 A C 2.156 179.797 177.584 0.096 0.000 1.176 27 A CA 1.493 53.600 52.037 0.117 0.000 0.631 27 A CB -0.595 18.456 19.000 0.086 0.000 0.814 27 A HN 0.395 nan 8.150 nan 0.000 0.446 28 R N -0.546 120.009 120.500 0.093 0.000 2.105 28 R HA -0.127 4.213 4.340 0.000 0.000 0.239 28 R C 1.921 178.266 176.300 0.074 0.000 1.135 28 R CA 1.310 57.454 56.100 0.073 0.000 0.967 28 R CB -0.301 30.038 30.300 0.064 0.000 0.861 28 R HN 0.499 nan 8.270 nan 0.000 0.442 29 E N 0.630 120.890 120.200 0.100 0.000 2.110 29 E HA -0.145 4.205 4.350 0.000 0.000 0.193 29 E C 1.971 178.600 176.600 0.048 0.000 0.988 29 E CA 1.300 57.745 56.400 0.074 0.000 0.804 29 E CB -0.193 29.553 29.700 0.077 0.000 0.745 29 E HN 0.340 nan 8.360 nan 0.000 0.458 30 A N 0.922 123.774 122.820 0.054 0.000 1.902 30 A HA -0.129 4.191 4.320 0.000 0.000 0.217 30 A C 2.615 180.216 177.584 0.029 0.000 1.181 30 A CA 1.356 53.415 52.037 0.037 0.000 0.623 30 A CB -0.634 18.393 19.000 0.045 0.000 0.818 30 A HN 0.138 nan 8.150 nan 0.000 0.443 31 V N 0.341 120.275 119.914 0.034 0.000 2.332 31 V HA -0.298 3.822 4.120 0.000 0.000 0.248 31 V C 2.337 178.438 176.094 0.012 0.000 1.055 31 V CA 2.358 64.671 62.300 0.021 0.000 1.038 31 V CB -0.722 31.116 31.823 0.025 0.000 0.651 31 V HN 0.558 nan 8.190 nan 0.000 0.450 32 K N -0.046 120.365 120.400 0.017 0.000 2.281 32 K HA -0.182 4.138 4.320 0.000 0.000 0.203 32 K C 1.969 178.571 176.600 0.004 0.000 1.046 32 K CA 1.149 57.443 56.287 0.011 0.000 0.938 32 K CB -0.172 32.339 32.500 0.018 0.000 0.737 32 K HN 0.468 nan 8.250 nan 0.000 0.458 33 K N 0.357 120.759 120.400 0.004 0.000 2.418 33 K HA 0.024 4.344 4.320 0.000 0.000 0.195 33 K C 1.034 177.630 176.600 -0.007 0.000 1.035 33 K CA 0.097 56.384 56.287 -0.001 0.000 1.003 33 K CB 0.392 32.892 32.500 0.000 0.000 0.793 33 K HN 0.111 nan 8.250 nan 0.000 0.494 34 G N 0.645 109.440 108.800 -0.008 0.000 2.606 34 G HA2 0.085 4.045 3.960 0.000 0.000 0.252 34 G HA3 0.085 4.045 3.960 0.000 0.000 0.252 34 G C -0.379 174.507 174.900 -0.023 0.000 1.206 34 G CA -0.568 44.522 45.100 -0.016 0.000 0.861 34 G HN 0.016 nan 8.290 nan 0.000 0.561 35 S N -0.341 115.342 115.700 -0.028 0.000 2.560 35 S HA 0.220 4.690 4.470 0.000 0.000 0.284 35 S C 0.809 175.384 174.600 -0.042 0.000 1.327 35 S CA -0.183 57.997 58.200 -0.034 0.000 1.055 35 S CB 0.700 63.879 63.200 -0.035 0.000 0.868 35 S HN 0.650 nan 8.310 nan 0.000 0.506 36 T N 3.036 117.562 114.554 -0.046 0.000 2.916 36 T HA 0.500 4.850 4.350 0.000 0.000 0.303 36 T C 0.173 174.834 174.700 -0.066 0.000 1.025 36 T CA -0.193 61.874 62.100 -0.055 0.000 1.142 36 T CB 0.548 69.382 68.868 -0.057 0.000 0.947 36 T HN 0.764 nan 8.240 nan 0.000 0.544 37 A N 2.557 125.334 122.820 -0.073 0.000 2.572 37 A HA 0.830 5.150 4.320 0.000 0.000 0.295 37 A C -1.333 176.197 177.584 -0.090 0.000 1.072 37 A CA -0.992 50.996 52.037 -0.082 0.000 0.691 37 A CB 1.259 20.210 19.000 -0.082 0.000 1.291 37 A HN 0.824 nan 8.150 nan 0.000 0.404 38 L N -1.365 119.803 121.223 -0.091 0.000 2.409 38 L HA 1.058 5.398 4.340 0.000 0.000 0.255 38 L C -0.128 176.696 176.870 -0.077 0.000 1.027 38 L CA -0.335 54.447 54.840 -0.096 0.000 0.834 38 L CB 1.581 43.583 42.059 -0.094 0.000 1.426 38 L HN 1.204 nan 8.230 nan 0.000 0.411 39 G N 1.108 109.861 108.800 -0.077 0.000 2.612 39 G HA2 0.772 4.732 3.960 0.000 0.000 0.298 39 G HA3 0.772 4.732 3.960 0.000 0.000 0.298 39 G C -1.371 173.508 174.900 -0.035 0.000 1.336 39 G CA -0.573 44.508 45.100 -0.031 0.000 0.953 39 G HN 1.191 nan 8.290 nan 0.000 0.482 40 M N 0.325 119.948 119.600 0.038 0.000 2.413 40 M HA 0.629 5.109 4.480 0.000 0.000 0.287 40 M C -1.709 174.704 176.300 0.188 0.000 1.186 40 M CA -0.900 54.435 55.300 0.059 0.000 0.927 40 M CB 2.310 34.970 32.600 0.101 0.000 1.715 40 M HN 0.297 nan 8.290 nan 0.000 0.478 41 K N 2.595 123.092 120.400 0.162 0.000 2.185 41 K HA 0.726 5.046 4.320 0.000 0.000 0.271 41 K C -1.090 175.715 176.600 0.341 0.000 1.013 41 K CA -0.193 56.185 56.287 0.150 0.000 0.943 41 K CB 0.974 33.514 32.500 0.068 0.000 0.998 41 K HN 0.573 nan 8.250 nan 0.000 0.468 42 F N -1.216 118.800 119.950 0.109 0.000 2.824 42 F HA 0.648 5.175 4.527 0.000 0.000 0.330 42 F C -0.937 174.889 175.800 0.044 0.000 1.175 42 F CA -1.743 56.304 58.000 0.077 0.000 0.974 42 F CB 0.401 39.439 39.000 0.063 0.000 1.430 42 F HN 0.414 nan 8.300 nan 0.000 0.507 43 A N 1.375 124.347 122.820 0.253 0.000 2.537 43 A HA 0.193 4.513 4.320 0.000 0.000 0.260 43 A C 0.343 177.895 177.584 -0.052 0.000 1.082 43 A CA 0.605 52.698 52.037 0.093 0.000 0.765 43 A CB -1.831 17.258 19.000 0.147 0.000 1.019 43 A HN 0.984 nan 8.150 nan 0.000 0.507 44 N N 0.260 118.884 118.700 -0.126 0.000 2.693 44 N HA -0.202 4.538 4.740 0.000 0.000 0.249 44 N C 0.325 175.625 175.510 -0.351 0.000 1.119 44 N CA 0.999 53.951 53.050 -0.164 0.000 0.717 44 N CB -0.859 37.591 38.487 -0.062 0.000 1.071 44 N HN 1.253 nan 8.380 nan 0.000 0.555 45 G N -1.625 106.741 108.800 -0.723 0.000 2.600 45 G HA2 0.679 4.639 3.960 0.000 0.000 0.293 45 G HA3 0.679 4.639 3.960 0.000 0.000 0.293 45 G C -1.797 172.448 174.900 -1.092 0.000 1.408 45 G CA -0.138 44.301 45.100 -1.101 0.000 0.782 45 G HN 0.286 nan 8.290 nan 0.000 0.482 46 V N -0.351 119.177 119.914 -0.644 0.000 3.012 46 V HA 0.816 4.936 4.120 0.000 0.000 0.307 46 V C -1.483 174.752 176.094 0.235 0.000 1.166 46 V CA -0.620 61.607 62.300 -0.123 0.000 0.974 46 V CB 1.940 33.736 31.823 -0.045 0.000 1.040 46 V HN 1.378 nan 8.190 nan 0.000 0.428 47 L N 4.159 125.576 121.223 0.324 0.000 2.376 47 L HA 0.855 5.195 4.340 0.000 0.000 0.258 47 L C -1.429 175.519 176.870 0.131 0.000 1.013 47 L CA -0.678 54.310 54.840 0.246 0.000 0.822 47 L CB 2.005 44.169 42.059 0.174 0.000 1.388 47 L HN 0.525 nan 8.230 nan 0.000 0.413 48 L N 2.086 123.359 121.223 0.083 0.000 2.362 48 L HA 0.699 5.039 4.340 0.000 0.000 0.271 48 L C -0.900 175.924 176.870 -0.076 0.000 1.002 48 L CA -0.526 54.318 54.840 0.007 0.000 0.818 48 L CB 2.239 44.309 42.059 0.018 0.000 1.298 48 L HN 0.592 nan 8.230 nan 0.000 0.420 49 I N 1.169 121.680 120.570 -0.099 0.000 2.582 49 I HA 0.403 4.573 4.170 0.000 0.000 0.292 49 I C -0.570 175.483 176.117 -0.106 0.000 1.066 49 I CA -0.372 60.847 61.300 -0.134 0.000 1.053 49 I CB 2.306 40.207 38.000 -0.164 0.000 1.241 49 I HN 0.448 nan 8.210 nan 0.000 0.421 50 S N 3.558 119.199 115.700 -0.099 0.000 2.594 50 S HA 0.333 4.803 4.470 0.000 0.000 0.296 50 S C -0.963 173.593 174.600 -0.072 0.000 1.124 50 S CA -0.603 57.547 58.200 -0.082 0.000 1.011 50 S CB 1.335 64.490 63.200 -0.075 0.000 1.016 50 S HN 0.633 nan 8.310 nan 0.000 0.485 51 D N 2.733 123.093 120.400 -0.067 0.000 2.360 51 D HA 0.420 5.060 4.640 0.000 0.000 0.242 51 D C -0.686 175.586 176.300 -0.045 0.000 1.184 51 D CA 0.235 54.202 54.000 -0.055 0.000 0.930 51 D CB 0.632 41.399 40.800 -0.054 0.000 1.161 51 D HN 0.528 nan 8.370 nan 0.000 0.447 52 K N 1.120 121.498 120.400 -0.036 0.000 2.501 52 K HA 0.336 4.656 4.320 0.000 0.000 0.252 52 K C -0.611 175.975 176.600 -0.024 0.000 0.934 52 K CA -0.754 55.515 56.287 -0.030 0.000 0.797 52 K CB 1.875 34.359 32.500 -0.026 0.000 1.270 52 K HN 0.074 nan 8.250 nan 0.000 0.431 53 K N 1.971 122.358 120.400 -0.021 0.000 2.480 53 K HA 0.112 4.432 4.320 0.000 0.000 0.241 53 K C -0.489 176.102 176.600 -0.014 0.000 1.261 53 K CA -0.297 55.980 56.287 -0.017 0.000 1.193 53 K CB -0.088 32.403 32.500 -0.016 0.000 1.598 53 K HN 0.316 nan 8.250 nan 0.000 0.278 54 V N 1.979 121.886 119.914 -0.013 0.000 2.458 54 V HA -0.006 4.114 4.120 0.000 0.000 0.287 54 V C 0.586 176.675 176.094 -0.008 0.000 1.009 54 V CA 0.050 62.343 62.300 -0.010 0.000 1.091 54 V CB 0.069 31.886 31.823 -0.009 0.000 0.960 54 V HN 0.444 nan 8.190 nan 0.000 0.476 55 R N 3.692 124.188 120.500 -0.007 0.000 2.644 55 R HA 0.565 4.905 4.340 0.000 0.000 0.271 55 R C -0.667 175.630 176.300 -0.005 0.000 1.687 55 R CA 0.099 56.195 56.100 -0.006 0.000 1.655 55 R CB 0.420 30.716 30.300 -0.007 0.000 1.285 55 R HN 0.935 nan 8.270 nan 0.000 0.643 56 S N 0.807 116.505 115.700 -0.004 0.000 3.028 56 S HA -0.009 4.461 4.470 0.000 0.000 0.242 56 S C 0.294 174.892 174.600 -0.003 0.000 0.628 56 S CA -0.111 58.087 58.200 -0.003 0.000 0.803 56 S CB -0.025 63.173 63.200 -0.003 0.000 1.006 56 S HN 0.686 nan 8.310 nan 0.000 0.611 57 R N 3.816 124.315 120.500 -0.002 0.000 2.285 57 R HA 0.154 4.494 4.340 0.000 0.000 0.213 57 R C 1.355 177.654 176.300 -0.001 0.000 1.068 57 R CA 1.293 57.392 56.100 -0.001 0.000 1.004 57 R CB -0.455 29.845 30.300 -0.001 0.000 0.873 57 R HN 0.593 nan 8.270 nan 0.000 0.467 58 L N 0.987 122.209 121.223 -0.001 0.000 2.492 58 L HA 0.169 4.509 4.340 0.000 0.000 0.223 58 L C 0.527 177.397 176.870 -0.001 0.000 1.132 58 L CA -0.176 54.664 54.840 -0.001 0.000 0.850 58 L CB -0.155 41.904 42.059 -0.001 0.000 0.966 58 L HN 0.124 nan 8.230 nan 0.000 0.454 59 I N 0.375 120.944 120.570 -0.002 0.000 2.638 59 I HA 0.049 4.219 4.170 0.000 0.000 0.286 59 I C 0.720 176.836 176.117 -0.001 0.000 1.088 59 I CA -0.079 61.220 61.300 -0.002 0.000 1.397 59 I CB 0.360 38.358 38.000 -0.003 0.000 1.414 59 I HN 0.048 nan 8.210 nan 0.000 0.566 60 E N 5.489 125.688 120.200 -0.001 0.000 2.129 60 E HA 0.046 4.396 4.350 0.000 0.000 0.283 60 E C 1.032 177.632 176.600 -0.001 0.000 1.080 60 E CA -0.184 56.215 56.400 -0.001 0.000 0.867 60 E CB 1.001 30.701 29.700 -0.000 0.000 1.056 60 E HN 0.493 nan 8.360 nan 0.000 0.404 61 Q N 3.135 122.934 119.800 -0.000 0.000 2.167 61 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 61 Q C 0.805 176.804 176.000 -0.000 0.000 0.970 61 Q CA 1.050 56.852 55.803 -0.001 0.000 0.855 61 Q CB -0.142 28.597 28.738 0.002 0.000 0.911 61 Q HN 0.347 nan 8.270 nan 0.000 0.438 62 N N 0.530 119.231 118.700 0.001 0.000 2.521 62 N HA -0.000 4.740 4.740 0.000 0.000 0.188 62 N C 0.089 175.598 175.510 -0.002 0.000 1.146 62 N CA 0.273 53.324 53.050 0.002 0.000 0.893 62 N CB 0.396 38.886 38.487 0.005 0.000 0.975 62 N HN 0.015 nan 8.380 nan 0.000 0.451 63 S N -0.022 115.676 115.700 -0.004 0.000 2.648 63 S HA 0.543 5.013 4.470 0.000 0.000 0.305 63 S C -0.082 174.512 174.600 -0.009 0.000 1.094 63 S CA -0.653 57.544 58.200 -0.006 0.000 0.983 63 S CB 0.533 63.731 63.200 -0.004 0.000 1.101 63 S HN 0.097 nan 8.310 nan 0.000 0.514 64 I N 1.733 122.296 120.570 -0.011 0.000 6.373 64 I HA -0.165 4.005 4.170 0.000 0.000 0.126 64 I C 0.153 176.258 176.117 -0.020 0.000 1.554 64 I CA 0.591 61.882 61.300 -0.014 0.000 2.468 64 I CB -1.211 36.782 38.000 -0.011 0.000 2.951 64 I HN 0.507 nan 8.210 nan 0.000 0.282 65 E N 3.384 123.569 120.200 -0.024 0.000 2.398 65 E HA 0.080 4.430 4.350 0.000 0.000 0.263 65 E C 1.305 177.879 176.600 -0.043 0.000 1.046 65 E CA -0.291 56.090 56.400 -0.031 0.000 0.908 65 E CB 0.693 30.374 29.700 -0.031 0.000 0.963 65 E HN 0.292 nan 8.360 nan 0.000 0.431 66 K N 1.150 121.521 120.400 -0.048 0.000 2.062 66 K HA 0.073 4.393 4.320 0.000 0.000 0.205 66 K C 0.933 177.485 176.600 -0.081 0.000 1.051 66 K CA 0.640 56.891 56.287 -0.061 0.000 0.941 66 K CB 0.067 32.532 32.500 -0.059 0.000 0.719 66 K HN 0.469 nan 8.250 nan 0.000 0.440 67 I N 2.434 122.955 120.570 -0.082 0.000 2.371 67 I HA 0.047 4.217 4.170 0.000 0.000 0.290 67 I C -0.351 175.699 176.117 -0.112 0.000 1.028 67 I CA -0.074 61.162 61.300 -0.106 0.000 1.345 67 I CB 0.912 38.854 38.000 -0.097 0.000 1.407 67 I HN 0.004 nan 8.210 nan 0.000 0.501 68 Q N 6.131 125.849 119.800 -0.137 0.000 2.337 68 Q HA 0.528 4.868 4.340 0.000 0.000 0.270 68 Q C -1.101 174.805 176.000 -0.156 0.000 1.043 68 Q CA -0.655 55.075 55.803 -0.120 0.000 0.794 68 Q CB 2.947 31.631 28.738 -0.091 0.000 1.281 68 Q HN 0.550 nan 8.270 nan 0.000 0.446 69 L N 3.563 124.695 121.223 -0.153 0.000 2.410 69 L HA 0.091 4.431 4.340 0.000 0.000 0.273 69 L C 0.649 177.474 176.870 -0.075 0.000 1.152 69 L CA -0.180 54.557 54.840 -0.170 0.000 0.855 69 L CB 0.367 42.339 42.059 -0.144 0.000 1.129 69 L HN 0.708 nan 8.230 nan 0.000 0.463 70 I N 1.040 121.591 120.570 -0.032 0.000 2.628 70 I HA 0.013 4.183 4.170 0.000 0.000 0.255 70 I C 0.756 176.896 176.117 0.038 0.000 1.119 70 I CA 1.023 62.348 61.300 0.041 0.000 1.448 70 I CB -0.787 37.294 38.000 0.135 0.000 1.133 70 I HN 0.702 nan 8.210 nan 0.000 0.438 71 D N -1.296 119.133 120.400 0.047 0.000 2.895 71 D HA 0.082 4.722 4.640 0.000 0.000 0.320 71 D C 0.292 176.594 176.300 0.004 0.000 1.249 71 D CA -0.417 53.609 54.000 0.044 0.000 0.997 71 D CB 0.300 41.160 40.800 0.100 0.000 1.430 71 D HN -0.296 nan 8.370 nan 0.000 0.558 72 D N -1.447 118.905 120.400 -0.080 0.000 2.309 72 D HA -0.066 4.574 4.640 0.000 0.000 0.212 72 D C 0.578 176.671 176.300 -0.346 0.000 0.968 72 D CA 1.221 55.041 54.000 -0.301 0.000 0.882 72 D CB -0.064 40.384 40.800 -0.587 0.000 0.918 72 D HN 0.391 nan 8.370 nan 0.000 0.503 73 Y N -0.934 119.502 120.300 0.227 0.000 2.481 73 Y HA 0.269 4.819 4.550 0.000 0.000 0.247 73 Y C 0.115 176.235 175.900 0.366 0.000 1.151 73 Y CA -0.307 57.947 58.100 0.255 0.000 1.238 73 Y CB 1.206 39.743 38.460 0.129 0.000 1.179 73 Y HN -0.318 nan 8.280 nan 0.000 0.524 74 V N 0.319 120.484 119.914 0.418 0.000 2.733 74 V HA 0.844 4.964 4.120 0.000 0.000 0.306 74 V C -0.533 175.611 176.094 0.082 0.000 1.084 74 V CA -1.164 61.340 62.300 0.340 0.000 0.905 74 V CB 1.405 33.386 31.823 0.262 0.000 1.010 74 V HN 0.075 nan 8.190 nan 0.000 0.424 75 A N 3.122 125.935 122.820 -0.010 0.000 2.469 75 A HA 1.074 5.394 4.320 0.000 0.000 0.299 75 A C -0.534 176.999 177.584 -0.084 0.000 1.098 75 A CA -0.239 51.649 52.037 -0.248 0.000 0.737 75 A CB 2.103 20.646 19.000 -0.761 0.000 1.312 75 A HN 1.722 nan 8.150 nan 0.000 0.414 76 A N -0.247 122.460 122.820 -0.188 0.000 2.454 76 A HA 0.800 5.120 4.320 0.000 0.000 0.302 76 A C -1.222 176.203 177.584 -0.266 0.000 1.079 76 A CA -0.547 51.284 52.037 -0.344 0.000 0.731 76 A CB 1.609 20.236 19.000 -0.621 0.000 1.299 76 A HN 2.077 nan 8.150 nan 0.000 0.413 77 V N 1.416 121.168 119.914 -0.269 0.000 2.656 77 V HA 0.846 4.966 4.120 0.000 0.000 0.307 77 V C -0.107 175.869 176.094 -0.197 0.000 1.051 77 V CA 0.439 62.626 62.300 -0.188 0.000 0.893 77 V CB 2.223 33.967 31.823 -0.131 0.000 0.999 77 V HN 1.506 nan 8.190 nan 0.000 0.426 78 T N 2.417 116.882 114.554 -0.149 0.000 2.930 78 T HA 0.796 5.146 4.350 0.000 0.000 0.290 78 T C -0.496 174.156 174.700 -0.080 0.000 1.052 78 T CA -0.674 61.352 62.100 -0.122 0.000 1.017 78 T CB 1.793 70.594 68.868 -0.112 0.000 1.137 78 T HN 0.966 nan 8.240 nan 0.000 0.511 79 S N -0.451 115.214 115.700 -0.059 0.000 2.536 79 S HA 0.807 5.277 4.470 0.000 0.000 0.271 79 S C 0.063 174.652 174.600 -0.018 0.000 1.134 79 S CA 0.608 58.786 58.200 -0.037 0.000 0.897 79 S CB 0.812 63.990 63.200 -0.036 0.000 1.094 79 S HN 2.109 nan 8.310 nan 0.000 0.473 80 G N 2.731 111.526 108.800 -0.009 0.000 2.295 80 G HA2 -0.035 3.925 3.960 0.000 0.000 0.195 80 G HA3 -0.035 3.925 3.960 0.000 0.000 0.195 80 G C -1.397 173.509 174.900 0.010 0.000 1.269 80 G CA -0.608 44.496 45.100 0.007 0.000 1.170 80 G HN 0.956 nan 8.290 nan 0.000 0.511 81 L N 1.245 122.482 121.223 0.024 0.000 2.477 81 L HA 0.237 4.577 4.340 0.000 0.000 0.272 81 L C 2.032 178.915 176.870 0.022 0.000 1.157 81 L CA -0.051 54.804 54.840 0.025 0.000 0.889 81 L CB 1.128 43.210 42.059 0.038 0.000 1.158 81 L HN 0.496 nan 8.230 nan 0.000 0.473 82 V N 4.432 124.353 119.914 0.012 0.000 2.453 82 V HA -0.234 3.886 4.120 0.000 0.000 0.247 82 V C 2.278 178.380 176.094 0.013 0.000 1.048 82 V CA 2.142 64.445 62.300 0.005 0.000 1.049 82 V CB 0.219 32.041 31.823 -0.002 0.000 0.672 82 V HN 1.002 nan 8.190 nan 0.000 0.457 83 A N -0.371 122.462 122.820 0.021 0.000 1.877 83 A HA -0.232 4.088 4.320 0.000 0.000 0.216 83 A C 1.907 179.522 177.584 0.051 0.000 1.186 83 A CA 2.041 54.096 52.037 0.030 0.000 0.620 83 A CB -0.823 18.193 19.000 0.028 0.000 0.822 83 A HN 0.586 nan 8.150 nan 0.000 0.443 84 D N 0.168 120.611 120.400 0.071 0.000 2.133 84 D HA -0.101 4.539 4.640 0.000 0.000 0.195 84 D C 2.198 178.553 176.300 0.092 0.000 0.997 84 D CA 1.694 55.780 54.000 0.143 0.000 0.840 84 D CB -0.423 40.485 40.800 0.181 0.000 0.947 84 D HN 0.432 nan 8.370 nan 0.000 0.452 85 A N 0.555 123.396 122.820 0.036 0.000 1.902 85 A HA -0.208 4.112 4.320 0.000 0.000 0.217 85 A C 2.165 179.739 177.584 -0.017 0.000 1.181 85 A CA 1.741 53.769 52.037 -0.015 0.000 0.623 85 A CB -0.531 18.453 19.000 -0.027 0.000 0.818 85 A HN 0.159 nan 8.150 nan 0.000 0.443 86 R N -0.376 120.126 120.500 0.004 0.000 2.081 86 R HA -0.089 4.251 4.340 0.000 0.000 0.235 86 R C 1.885 178.200 176.300 0.025 0.000 1.131 86 R CA 1.709 57.813 56.100 0.008 0.000 0.960 86 R CB -0.404 29.904 30.300 0.014 0.000 0.856 86 R HN 0.294 nan 8.270 nan 0.000 0.436 87 V N 1.407 121.347 119.914 0.042 0.000 2.343 87 V HA -0.251 3.869 4.120 0.000 0.000 0.247 87 V C 2.343 178.459 176.094 0.036 0.000 1.051 87 V CA 1.679 64.017 62.300 0.064 0.000 1.036 87 V CB -0.343 31.550 31.823 0.117 0.000 0.654 87 V HN 0.349 nan 8.190 nan 0.000 0.451 88 L N -0.780 120.410 121.223 -0.056 0.000 2.109 88 L HA -0.108 4.232 4.340 0.000 0.000 0.207 88 L C 2.446 179.356 176.870 0.065 0.000 1.086 88 L CA 0.890 55.665 54.840 -0.107 0.000 0.760 88 L CB -0.535 41.365 42.059 -0.264 0.000 0.910 88 L HN 0.184 nan 8.230 nan 0.000 0.437 89 V N -0.114 119.821 119.914 0.035 0.000 2.343 89 V HA -0.288 3.832 4.120 0.000 0.000 0.247 89 V C 2.109 178.250 176.094 0.078 0.000 1.051 89 V CA 1.866 64.199 62.300 0.056 0.000 1.036 89 V CB -0.519 31.302 31.823 -0.004 0.000 0.654 89 V HN 0.440 nan 8.190 nan 0.000 0.451 90 D N -0.427 120.016 120.400 0.071 0.000 2.123 90 D HA -0.208 4.432 4.640 0.000 0.000 0.196 90 D C 1.885 178.235 176.300 0.084 0.000 0.992 90 D CA 1.440 55.479 54.000 0.065 0.000 0.833 90 D CB -0.378 40.462 40.800 0.067 0.000 0.954 90 D HN 0.472 nan 8.370 nan 0.000 0.455 91 F N 1.652 121.592 119.950 -0.017 0.000 2.102 91 F HA -0.175 4.352 4.527 0.000 0.000 0.298 91 F C 2.270 178.065 175.800 -0.010 0.000 1.105 91 F CA 1.715 59.702 58.000 -0.022 0.000 1.239 91 F CB -0.234 38.731 39.000 -0.059 0.000 0.991 91 F HN -0.053 nan 8.300 nan 0.000 0.474 92 A N 0.600 123.536 122.820 0.192 0.000 1.908 92 A HA -0.218 4.102 4.320 0.000 0.000 0.218 92 A C 2.307 179.886 177.584 -0.008 0.000 1.181 92 A CA 1.903 54.008 52.037 0.113 0.000 0.627 92 A CB -0.788 18.389 19.000 0.294 0.000 0.818 92 A HN 0.476 nan 8.150 nan 0.000 0.445 93 R N -0.765 119.740 120.500 0.007 0.000 2.081 93 R HA -0.056 4.284 4.340 0.000 0.000 0.235 93 R C 2.004 178.261 176.300 -0.071 0.000 1.131 93 R CA 1.680 57.771 56.100 -0.015 0.000 0.960 93 R CB -0.461 29.837 30.300 -0.002 0.000 0.856 93 R HN 0.586 nan 8.270 nan 0.000 0.436 94 I N -0.218 120.275 120.570 -0.128 0.000 2.252 94 I HA -0.252 3.918 4.170 0.000 0.000 0.245 94 I C 2.550 178.530 176.117 -0.230 0.000 1.102 94 I CA 1.028 62.227 61.300 -0.168 0.000 1.385 94 I CB -0.238 37.655 38.000 -0.178 0.000 1.064 94 I HN 0.132 nan 8.210 nan 0.000 0.414 95 S N 0.438 115.917 115.700 -0.369 0.000 2.382 95 S HA -0.170 4.300 4.470 0.000 0.000 0.228 95 S C 2.241 176.745 174.600 -0.160 0.000 1.027 95 S CA 1.368 59.361 58.200 -0.345 0.000 0.991 95 S CB -0.220 62.677 63.200 -0.505 0.000 0.823 95 S HN 0.467 nan 8.310 nan 0.000 0.469 96 A N 1.116 123.871 122.820 -0.109 0.000 1.908 96 A HA -0.128 4.192 4.320 0.000 0.000 0.218 96 A C 2.210 179.780 177.584 -0.023 0.000 1.181 96 A CA 1.556 53.570 52.037 -0.039 0.000 0.627 96 A CB -0.682 18.318 19.000 0.000 0.000 0.818 96 A HN 0.533 nan 8.150 nan 0.000 0.445 97 Q N -0.312 119.464 119.800 -0.040 0.000 2.119 97 Q HA -0.158 4.182 4.340 0.000 0.000 0.201 97 Q C 2.159 178.136 176.000 -0.038 0.000 0.972 97 Q CA 1.590 57.376 55.803 -0.027 0.000 0.847 97 Q CB -0.475 28.244 28.738 -0.032 0.000 0.903 97 Q HN 0.835 nan 8.270 nan 0.000 0.433 98 Q N 0.375 120.136 119.800 -0.065 0.000 2.084 98 Q HA -0.195 4.145 4.340 0.000 0.000 0.202 98 Q C 1.994 177.962 176.000 -0.053 0.000 0.978 98 Q CA 1.419 57.179 55.803 -0.071 0.000 0.844 98 Q CB -0.080 28.602 28.738 -0.095 0.000 0.898 98 Q HN 0.461 nan 8.270 nan 0.000 0.426 99 E N 1.156 121.349 120.200 -0.011 0.000 2.072 99 E HA -0.187 4.163 4.350 0.000 0.000 0.191 99 E C 1.650 178.307 176.600 0.094 0.000 0.985 99 E CA 0.950 57.398 56.400 0.079 0.000 0.801 99 E CB 0.193 29.960 29.700 0.111 0.000 0.750 99 E HN 0.184 nan 8.360 nan 0.000 0.452 100 K N -0.038 120.392 120.400 0.051 0.000 2.097 100 K HA -0.115 4.205 4.320 0.000 0.000 0.206 100 K C 2.086 178.696 176.600 0.016 0.000 1.049 100 K CA 1.328 57.645 56.287 0.051 0.000 0.933 100 K CB 0.007 32.534 32.500 0.046 0.000 0.717 100 K HN 0.030 nan 8.250 nan 0.000 0.442 101 V N 1.008 120.909 119.914 -0.022 0.000 2.358 101 V HA -0.230 3.890 4.120 0.000 0.000 0.246 101 V C 2.064 178.096 176.094 -0.102 0.000 1.047 101 V CA 2.038 64.308 62.300 -0.050 0.000 1.035 101 V CB -0.504 31.286 31.823 -0.054 0.000 0.658 101 V HN 0.391 nan 8.190 nan 0.000 0.452 102 T N -0.850 113.591 114.554 -0.187 0.000 2.737 102 T HA -0.135 4.215 4.350 0.000 0.000 0.265 102 T C 1.609 176.024 174.700 -0.475 0.000 1.038 102 T CA 1.878 63.729 62.100 -0.415 0.000 1.144 102 T CB -0.238 68.223 68.868 -0.678 0.000 0.866 102 T HN 0.544 nan 8.240 nan 0.000 0.434 103 Y N -0.317 119.974 120.300 -0.016 0.000 2.462 103 Y HA 0.443 4.993 4.550 0.000 0.000 0.253 103 Y C 2.068 177.959 175.900 -0.013 0.000 1.095 103 Y CA -0.102 57.989 58.100 -0.015 0.000 1.283 103 Y CB 0.207 38.655 38.460 -0.019 0.000 1.138 103 Y HN 0.329 nan 8.280 nan 0.000 0.522 104 G N 0.216 109.080 108.800 0.106 0.000 2.234 104 G HA2 -0.224 3.736 3.960 0.000 0.000 0.235 104 G HA3 -0.224 3.736 3.960 0.000 0.000 0.235 104 G C 0.282 175.220 174.900 0.063 0.000 0.997 104 G CA 0.243 45.382 45.100 0.065 0.000 0.623 104 G HN 0.668 nan 8.290 nan 0.000 0.514 105 S N -1.398 114.354 115.700 0.085 0.000 2.611 105 S HA 0.695 5.165 4.470 0.000 0.000 0.268 105 S C -1.106 173.528 174.600 0.055 0.000 1.156 105 S CA -0.399 57.830 58.200 0.048 0.000 0.817 105 S CB 2.038 65.240 63.200 0.003 0.000 1.122 105 S HN 1.222 nan 8.310 nan 0.000 0.466 106 L N 2.780 124.017 121.223 0.024 0.000 2.283 106 L HA 0.519 4.859 4.340 0.000 0.000 0.281 106 L C 0.311 177.165 176.870 -0.027 0.000 1.033 106 L CA -0.527 54.321 54.840 0.012 0.000 0.848 106 L CB 0.881 42.961 42.059 0.034 0.000 1.226 106 L HN 0.761 nan 8.230 nan 0.000 0.429 107 V N 3.445 123.325 119.914 -0.057 0.000 2.379 107 V HA -0.018 4.102 4.120 0.000 0.000 0.245 107 V C 0.730 176.794 176.094 -0.050 0.000 1.044 107 V CA 1.100 63.358 62.300 -0.069 0.000 1.036 107 V CB -0.390 31.371 31.823 -0.103 0.000 0.664 107 V HN 0.777 nan 8.190 nan 0.000 0.453 108 N N -0.599 118.071 118.700 -0.051 0.000 2.504 108 N HA 0.317 5.057 4.740 0.000 0.000 0.280 108 N C 0.324 175.816 175.510 -0.031 0.000 1.052 108 N CA -0.281 52.754 53.050 -0.025 0.000 0.887 108 N CB 1.566 40.030 38.487 -0.038 0.000 1.323 108 N HN 0.113 nan 8.380 nan 0.000 0.509 109 I N 1.650 122.233 120.570 0.022 0.000 2.423 109 I HA -0.226 3.944 4.170 0.000 0.000 0.254 109 I C 2.083 178.079 176.117 -0.203 0.000 1.151 109 I CA 0.954 62.250 61.300 -0.007 0.000 1.421 109 I CB 0.117 38.208 38.000 0.153 0.000 1.079 109 I HN 0.666 nan 8.210 nan 0.000 0.431 110 E N 1.258 121.320 120.200 -0.231 0.000 2.160 110 E HA -0.258 4.092 4.350 0.000 0.000 0.195 110 E C 1.693 178.050 176.600 -0.405 0.000 0.991 110 E CA 1.644 57.694 56.400 -0.584 0.000 0.810 110 E CB 0.026 29.553 29.700 -0.288 0.000 0.742 110 E HN 0.586 nan 8.360 nan 0.000 0.466 111 N N 0.121 118.681 118.700 -0.234 0.000 2.216 111 N HA -0.120 4.620 4.740 0.000 0.000 0.183 111 N C 1.694 177.094 175.510 -0.183 0.000 1.017 111 N CA 0.779 53.725 53.050 -0.173 0.000 0.861 111 N CB -0.121 38.297 38.487 -0.114 0.000 0.986 111 N HN 0.103 nan 8.380 nan 0.000 0.428 112 L N 0.719 121.817 121.223 -0.208 0.000 2.017 112 L HA -0.089 4.251 4.340 0.000 0.000 0.208 112 L C 1.745 178.399 176.870 -0.360 0.000 1.073 112 L CA 1.437 56.141 54.840 -0.227 0.000 0.745 112 L CB -0.514 41.417 42.059 -0.213 0.000 0.894 112 L HN -0.019 nan 8.230 nan 0.000 0.432 113 V N -0.168 119.413 119.914 -0.556 0.000 2.343 113 V HA -0.315 3.805 4.120 0.000 0.000 0.247 113 V C 2.620 178.491 176.094 -0.373 0.000 1.051 113 V CA 2.137 64.021 62.300 -0.693 0.000 1.036 113 V CB -0.773 30.553 31.823 -0.830 0.000 0.654 113 V HN 0.469 nan 8.190 nan 0.000 0.451 114 K N -0.264 119.955 120.400 -0.302 0.000 2.063 114 K HA -0.173 4.147 4.320 0.000 0.000 0.208 114 K C 2.411 178.959 176.600 -0.086 0.000 1.048 114 K CA 1.460 57.646 56.287 -0.168 0.000 0.928 114 K CB -0.241 32.175 32.500 -0.142 0.000 0.713 114 K HN 0.412 nan 8.250 nan 0.000 0.442 115 R N 0.376 120.841 120.500 -0.059 0.000 2.081 115 R HA -0.094 4.246 4.340 0.000 0.000 0.235 115 R C 2.324 178.704 176.300 0.134 0.000 1.131 115 R CA 1.191 57.331 56.100 0.067 0.000 0.960 115 R CB -0.394 29.965 30.300 0.098 0.000 0.856 115 R HN 0.018 nan 8.270 nan 0.000 0.436 116 V N 1.076 121.037 119.914 0.078 0.000 2.295 116 V HA -0.241 3.879 4.120 0.000 0.000 0.246 116 V C 2.489 178.510 176.094 -0.122 0.000 1.049 116 V CA 1.988 64.293 62.300 0.009 0.000 1.024 116 V CB -0.784 31.064 31.823 0.041 0.000 0.648 116 V HN 0.396 nan 8.190 nan 0.000 0.447 117 A N -0.059 122.713 122.820 -0.079 0.000 1.940 117 A HA -0.273 4.047 4.320 0.000 0.000 0.219 117 A C 1.954 179.511 177.584 -0.044 0.000 1.176 117 A CA 2.154 54.158 52.037 -0.055 0.000 0.631 117 A CB -0.628 18.347 19.000 -0.041 0.000 0.814 117 A HN 0.561 nan 8.150 nan 0.000 0.446 118 D N -1.058 119.320 120.400 -0.035 0.000 2.144 118 D HA -0.128 4.512 4.640 0.000 0.000 0.200 118 D C 2.057 178.352 176.300 -0.009 0.000 0.978 118 D CA 1.617 55.618 54.000 0.001 0.000 0.833 118 D CB -0.396 40.419 40.800 0.025 0.000 0.961 118 D HN 0.577 nan 8.370 nan 0.000 0.470 119 Q N 0.218 119.940 119.800 -0.130 0.000 2.096 119 Q HA -0.110 4.230 4.340 0.000 0.000 0.204 119 Q C 2.020 177.966 176.000 -0.089 0.000 0.982 119 Q CA 1.451 57.109 55.803 -0.241 0.000 0.850 119 Q CB -0.181 28.058 28.738 -0.832 0.000 0.901 119 Q HN 0.279 nan 8.270 nan 0.000 0.422 120 M N -0.509 119.013 119.600 -0.129 0.000 2.156 120 M HA -0.136 4.344 4.480 0.000 0.000 0.264 120 M C 2.279 178.672 176.300 0.155 0.000 1.067 120 M CA 1.448 56.769 55.300 0.035 0.000 1.131 120 M CB -0.332 32.238 32.600 -0.050 0.000 1.368 120 M HN 0.247 nan 8.290 nan 0.000 0.416 121 Q N 1.206 121.065 119.800 0.097 0.000 2.096 121 Q HA -0.239 4.101 4.340 0.000 0.000 0.204 121 Q C 1.760 177.866 176.000 0.177 0.000 0.982 121 Q CA 1.920 57.788 55.803 0.109 0.000 0.850 121 Q CB -0.256 28.526 28.738 0.073 0.000 0.901 121 Q HN 0.618 nan 8.270 nan 0.000 0.422 122 Q N -0.952 118.995 119.800 0.244 0.000 2.096 122 Q HA -0.178 4.162 4.340 0.000 0.000 0.204 122 Q C 1.466 177.680 176.000 0.356 0.000 0.982 122 Q CA 1.438 57.443 55.803 0.337 0.000 0.850 122 Q CB -0.143 28.763 28.738 0.281 0.000 0.901 122 Q HN 0.441 nan 8.270 nan 0.000 0.422 123 Y N -0.022 120.347 120.300 0.116 0.000 2.553 123 Y HA -0.058 4.492 4.550 -0.000 0.000 0.303 123 Y C 2.014 177.929 175.900 0.025 0.000 1.194 123 Y CA 1.142 59.272 58.100 0.049 0.000 1.305 123 Y CB -0.103 38.334 38.460 -0.039 0.000 1.045 123 Y HN 0.195 nan 8.280 nan 0.000 0.514 124 T N -4.888 109.756 114.554 0.151 0.000 3.044 124 T HA 0.078 4.428 4.350 0.000 0.000 0.260 124 T C 1.400 176.073 174.700 -0.046 0.000 1.019 124 T CA 0.187 62.304 62.100 0.030 0.000 0.921 124 T CB 0.304 69.176 68.868 0.005 0.000 1.053 124 T HN 0.344 nan 8.240 nan 0.000 0.533 125 Q N -0.685 119.106 119.800 -0.014 0.000 2.431 125 Q HA 0.315 4.655 4.340 0.000 0.000 0.244 125 Q C -0.748 175.082 176.000 -0.283 0.000 0.880 125 Q CA -0.229 55.474 55.803 -0.167 0.000 0.954 125 Q CB 0.589 29.205 28.738 -0.205 0.000 1.105 125 Q HN 0.628 nan 8.270 nan 0.000 0.558 126 Y N 0.054 120.299 120.300 -0.091 0.000 2.323 126 Y HA 0.512 5.062 4.550 0.000 0.000 0.331 126 Y C 0.879 176.704 175.900 -0.125 0.000 1.092 126 Y CA -0.484 57.551 58.100 -0.109 0.000 1.150 126 Y CB 1.380 39.755 38.460 -0.142 0.000 1.200 126 Y HN 0.066 nan 8.280 nan 0.000 0.472 127 G N 0.466 109.277 108.800 0.020 0.000 2.634 127 G HA2 0.389 4.349 3.960 0.000 0.000 0.255 127 G HA3 0.389 4.349 3.960 0.000 0.000 0.255 127 G C 0.881 175.767 174.900 -0.024 0.000 1.205 127 G CA -0.026 45.065 45.100 -0.015 0.000 0.884 127 G HN 1.229 nan 8.290 nan 0.000 0.549 128 G N -2.302 106.474 108.800 -0.040 0.000 2.199 128 G HA2 0.016 3.976 3.960 0.000 0.000 0.254 128 G HA3 0.016 3.976 3.960 0.000 0.000 0.254 128 G C 0.344 175.191 174.900 -0.089 0.000 0.982 128 G CA 0.980 46.047 45.100 -0.055 0.000 0.632 128 G HN 2.187 nan 8.290 nan 0.000 0.529 129 V N -2.211 117.635 119.914 -0.115 0.000 3.007 129 V HA 0.931 5.051 4.120 0.000 0.000 0.311 129 V C -0.098 175.954 176.094 -0.071 0.000 1.120 129 V CA -0.769 61.445 62.300 -0.144 0.000 0.980 129 V CB 1.664 33.246 31.823 -0.401 0.000 1.033 129 V HN 0.953 nan 8.190 nan 0.000 0.429 130 R N 2.050 122.533 120.500 -0.028 0.000 2.573 130 R HA 0.792 5.132 4.340 0.000 0.000 0.272 130 R C -2.786 173.524 176.300 0.018 0.000 1.009 130 R CA -1.811 54.286 56.100 -0.005 0.000 1.059 130 R CB 0.763 31.061 30.300 -0.003 0.000 1.112 130 R HN 0.490 nan 8.270 nan 0.000 0.517 131 P HA -0.070 nan 4.420 nan 0.000 0.269 131 P C -1.100 176.179 177.300 -0.036 0.000 1.217 131 P CA 0.066 63.197 63.100 0.052 0.000 0.783 131 P CB 0.182 31.921 31.700 0.064 0.000 0.898 132 Y N -0.194 120.108 120.300 0.002 0.000 2.442 132 Y HA 0.305 4.855 4.550 0.000 0.000 0.330 132 Y C 1.845 177.740 175.900 -0.009 0.000 1.129 132 Y CA 0.331 58.406 58.100 -0.041 0.000 1.365 132 Y CB 0.015 38.407 38.460 -0.113 0.000 1.233 132 Y HN 0.380 nan 8.280 nan 0.000 0.529 133 G N 3.207 112.089 108.800 0.137 0.000 3.636 133 G HA2 0.429 4.389 3.960 0.000 0.000 0.260 133 G HA3 0.429 4.389 3.960 0.000 0.000 0.260 133 G C -1.014 173.932 174.900 0.077 0.000 1.014 133 G CA -0.138 45.018 45.100 0.093 0.000 1.797 133 G HN 0.401 nan 8.290 nan 0.000 0.637 134 V N -0.052 119.909 119.914 0.078 0.000 2.808 134 V HA 0.549 4.669 4.120 0.000 0.000 0.308 134 V C -0.263 175.842 176.094 0.018 0.000 1.099 134 V CA -0.792 61.528 62.300 0.034 0.000 0.920 134 V CB 2.107 33.937 31.823 0.011 0.000 1.014 134 V HN 0.311 nan 8.190 nan 0.000 0.425 135 S N 3.903 119.603 115.700 0.000 0.000 2.537 135 S HA 0.912 5.382 4.470 0.000 0.000 0.301 135 S C -0.906 173.668 174.600 -0.043 0.000 1.092 135 S CA -0.517 57.682 58.200 -0.002 0.000 1.048 135 S CB 1.589 64.793 63.200 0.007 0.000 1.053 135 S HN 0.473 nan 8.310 nan 0.000 0.501 136 L N 2.119 123.317 121.223 -0.042 0.000 2.388 136 L HA 0.653 4.993 4.340 0.000 0.000 0.264 136 L C -0.923 175.883 176.870 -0.107 0.000 0.998 136 L CA -0.338 54.406 54.840 -0.161 0.000 0.817 136 L CB 1.389 43.266 42.059 -0.304 0.000 1.338 136 L HN 0.540 nan 8.230 nan 0.000 0.414 137 I N 1.606 122.060 120.570 -0.194 0.000 2.404 137 I HA 0.439 4.609 4.170 0.000 0.000 0.293 137 I C -1.059 174.940 176.117 -0.196 0.000 0.992 137 I CA -0.231 61.028 61.300 -0.069 0.000 1.149 137 I CB 1.308 39.280 38.000 -0.046 0.000 1.315 137 I HN 0.317 nan 8.210 nan 0.000 0.446 138 F N 4.588 124.626 119.950 0.147 0.000 2.443 138 F HA 0.763 5.290 4.527 0.000 0.000 0.335 138 F C 0.329 176.252 175.800 0.205 0.000 1.104 138 F CA -0.517 57.581 58.000 0.163 0.000 1.013 138 F CB 1.899 41.015 39.000 0.194 0.000 1.136 138 F HN 0.420 nan 8.300 nan 0.000 0.470 139 A N 2.005 125.040 122.820 0.358 0.000 2.455 139 A HA 0.930 5.250 4.320 0.000 0.000 0.300 139 A C -0.479 177.340 177.584 0.392 0.000 1.040 139 A CA -0.095 52.130 52.037 0.313 0.000 0.697 139 A CB 1.502 20.651 19.000 0.248 0.000 1.265 139 A HN 1.105 nan 8.150 nan 0.000 0.407 140 G N -0.053 108.932 108.800 0.307 0.000 2.427 140 G HA2 0.529 4.489 3.960 0.000 0.000 0.306 140 G HA3 0.529 4.489 3.960 0.000 0.000 0.306 140 G C -1.835 173.161 174.900 0.161 0.000 1.280 140 G CA -0.519 44.770 45.100 0.314 0.000 0.837 140 G HN 0.806 nan 8.290 nan 0.000 0.482 141 I N 1.681 122.345 120.570 0.156 0.000 2.465 141 I HA 0.479 4.649 4.170 0.000 0.000 0.291 141 I C -0.777 175.371 176.117 0.051 0.000 1.014 141 I CA -0.644 60.697 61.300 0.069 0.000 1.093 141 I CB 2.187 40.201 38.000 0.024 0.000 1.267 141 I HN 0.770 nan 8.210 nan 0.000 0.431 142 D N 3.193 123.603 120.400 0.017 0.000 2.801 142 D HA 0.199 4.839 4.640 0.000 0.000 0.277 142 D C 0.220 176.496 176.300 -0.040 0.000 1.125 142 D CA -0.535 53.456 54.000 -0.015 0.000 1.102 142 D CB 0.529 41.343 40.800 0.024 0.000 1.400 142 D HN 0.388 nan 8.370 nan 0.000 0.601 143 Q N -1.001 118.772 119.800 -0.044 0.000 2.364 143 Q HA 0.029 4.369 4.340 0.000 0.000 0.207 143 Q C 1.512 177.493 176.000 -0.033 0.000 0.970 143 Q CA 0.830 56.605 55.803 -0.048 0.000 0.888 143 Q CB -0.120 28.587 28.738 -0.051 0.000 0.951 143 Q HN 0.437 nan 8.270 nan 0.000 0.469 144 I N -0.904 119.656 120.570 -0.018 0.000 2.480 144 I HA 0.024 4.194 4.170 0.000 0.000 0.251 144 I C 1.207 177.313 176.117 -0.019 0.000 1.124 144 I CA 1.079 62.371 61.300 -0.012 0.000 1.444 144 I CB 0.180 38.184 38.000 0.006 0.000 1.098 144 I HN 0.200 nan 8.210 nan 0.000 0.428 145 G N -0.893 107.895 108.800 -0.020 0.000 2.332 145 G HA2 0.095 4.055 3.960 0.000 0.000 0.265 145 G HA3 0.095 4.055 3.960 0.000 0.000 0.265 145 G C -3.022 171.857 174.900 -0.035 0.000 1.329 145 G CA -0.975 44.103 45.100 -0.036 0.000 0.949 145 G HN -0.228 nan 8.290 nan 0.000 0.476 146 P HA 0.438 nan 4.420 nan 0.000 0.271 146 P C -0.604 176.659 177.300 -0.062 0.000 1.220 146 P CA 0.083 63.137 63.100 -0.077 0.000 0.768 146 P CB 0.584 32.192 31.700 -0.153 0.000 0.848 147 R N 2.748 123.231 120.500 -0.028 0.000 2.750 147 R HA 0.738 5.078 4.340 0.000 0.000 0.281 147 R C -1.144 175.098 176.300 -0.097 0.000 0.972 147 R CA -1.101 54.944 56.100 -0.092 0.000 0.912 147 R CB 1.590 31.935 30.300 0.076 0.000 1.187 147 R HN 0.378 nan 8.270 nan 0.000 0.464 148 L N 2.191 123.222 121.223 -0.319 0.000 2.528 148 L HA 0.572 4.912 4.340 0.000 0.000 0.267 148 L C -1.803 174.891 176.870 -0.293 0.000 0.961 148 L CA -0.278 54.477 54.840 -0.141 0.000 0.866 148 L CB 1.241 43.276 42.059 -0.039 0.000 1.248 148 L HN 0.530 nan 8.230 nan 0.000 0.404 149 F N 2.586 122.678 119.950 0.237 0.000 2.577 149 F HA 0.648 5.175 4.527 -0.000 0.000 0.318 149 F C -0.321 175.670 175.800 0.318 0.000 1.065 149 F CA -0.583 57.577 58.000 0.266 0.000 0.929 149 F CB 2.040 41.161 39.000 0.202 0.000 1.237 149 F HN 0.593 nan 8.300 nan 0.000 0.468 150 D N 0.097 120.830 120.400 0.555 0.000 2.450 150 D HA 0.555 5.195 4.640 0.000 0.000 0.238 150 D C -1.390 175.110 176.300 0.334 0.000 1.020 150 D CA -0.729 53.500 54.000 0.382 0.000 1.010 150 D CB 1.802 42.760 40.800 0.262 0.000 1.342 150 D HN 0.635 nan 8.370 nan 0.000 0.530 151 C N 1.793 121.236 119.300 0.239 0.000 2.701 151 C HA 0.606 5.066 4.460 0.000 0.000 0.336 151 C C -1.494 173.565 174.990 0.113 0.000 1.123 151 C CA -0.421 58.706 59.018 0.183 0.000 1.326 151 C CB 0.634 28.517 27.740 0.239 0.000 1.833 151 C HN 0.807 nan 8.230 nan 0.000 0.473 152 D N 4.589 125.041 120.400 0.087 0.000 2.506 152 D HA 0.528 5.168 4.640 0.000 0.000 0.254 152 D C -2.207 174.125 176.300 0.052 0.000 1.089 152 D CA -1.546 52.492 54.000 0.063 0.000 1.050 152 D CB 0.841 41.678 40.800 0.063 0.000 1.221 152 D HN 0.215 nan 8.370 nan 0.000 0.589 153 P HA -0.041 nan 4.420 nan 0.000 0.218 153 P C 0.951 178.291 177.300 0.067 0.000 1.146 153 P CA 2.246 65.388 63.100 0.070 0.000 0.813 153 P CB -0.008 31.733 31.700 0.069 0.000 0.778 154 A N -1.076 121.771 122.820 0.044 0.000 2.167 154 A HA 0.363 4.683 4.320 0.000 0.000 0.214 154 A C 1.698 179.305 177.584 0.040 0.000 1.151 154 A CA 0.948 53.004 52.037 0.033 0.000 0.735 154 A CB -1.217 17.792 19.000 0.014 0.000 0.802 154 A HN 0.247 nan 8.150 nan 0.000 0.467 155 G N -1.129 107.695 108.800 0.040 0.000 2.137 155 G HA2 -0.206 3.754 3.960 0.000 0.000 0.237 155 G HA3 -0.206 3.754 3.960 0.000 0.000 0.237 155 G C 0.253 175.171 174.900 0.030 0.000 1.002 155 G CA 0.357 45.474 45.100 0.028 0.000 0.702 155 G HN 0.573 nan 8.290 nan 0.000 0.515 156 T N 1.216 115.794 114.554 0.042 0.000 2.832 156 T HA 0.557 4.907 4.350 0.000 0.000 0.296 156 T C 0.762 175.503 174.700 0.068 0.000 0.968 156 T CA 0.600 62.728 62.100 0.046 0.000 1.107 156 T CB 1.074 69.972 68.868 0.049 0.000 0.916 156 T HN 0.953 nan 8.240 nan 0.000 0.517 157 I N 1.005 121.612 120.570 0.062 0.000 2.569 157 I HA 0.729 4.899 4.170 0.000 0.000 0.296 157 I C -0.811 175.367 176.117 0.101 0.000 1.028 157 I CA -1.052 60.309 61.300 0.101 0.000 1.082 157 I CB 2.230 40.260 38.000 0.050 0.000 1.264 157 I HN 0.401 nan 8.210 nan 0.000 0.429 158 N N 2.822 121.610 118.700 0.146 0.000 2.229 158 N HA 0.372 5.112 4.740 0.000 0.000 0.298 158 N C -1.649 173.827 175.510 -0.057 0.000 1.114 158 N CA -0.837 52.177 53.050 -0.059 0.000 0.776 158 N CB 2.412 40.727 38.487 -0.286 0.000 1.501 158 N HN 0.730 nan 8.380 nan 0.000 0.474 159 E N 1.228 121.291 120.200 -0.228 0.000 2.204 159 E HA 0.374 4.724 4.350 0.000 0.000 0.276 159 E C -1.378 174.891 176.600 -0.553 0.000 0.974 159 E CA -0.385 55.781 56.400 -0.390 0.000 0.815 159 E CB 0.835 30.296 29.700 -0.399 0.000 1.119 159 E HN 0.456 nan 8.360 nan 0.000 0.393 160 Y N 1.625 121.796 120.300 -0.215 0.000 2.605 160 Y HA 0.278 4.828 4.550 0.000 0.000 0.343 160 Y C 0.750 176.546 175.900 -0.174 0.000 1.036 160 Y CA -0.831 57.177 58.100 -0.153 0.000 1.065 160 Y CB 1.753 40.138 38.460 -0.124 0.000 1.288 160 Y HN 0.447 nan 8.280 nan 0.000 0.481 161 K N 1.081 121.495 120.400 0.023 0.000 2.211 161 K HA 0.474 4.794 4.320 0.000 0.000 0.201 161 K C -0.163 176.262 176.600 -0.292 0.000 1.052 161 K CA 0.846 57.085 56.287 -0.081 0.000 0.973 161 K CB 0.489 32.974 32.500 -0.025 0.000 0.766 161 K HN 0.555 nan 8.250 nan 0.000 0.466 162 A N 0.285 122.907 122.820 -0.329 0.000 2.547 162 A HA 0.609 4.929 4.320 0.000 0.000 0.297 162 A C -0.911 176.482 177.584 -0.317 0.000 1.056 162 A CA -0.525 51.281 52.037 -0.385 0.000 0.688 162 A CB 2.033 20.619 19.000 -0.690 0.000 1.282 162 A HN -0.051 nan 8.150 nan 0.000 0.400 163 T N -0.706 113.644 114.554 -0.340 0.000 2.739 163 T HA 0.822 5.172 4.350 0.000 0.000 0.303 163 T C -1.364 173.154 174.700 -0.304 0.000 1.389 163 T CA 0.420 62.217 62.100 -0.504 0.000 1.001 163 T CB 1.520 69.685 68.868 -1.171 0.000 1.436 163 T HN 2.386 nan 8.240 nan 0.000 0.500 164 A N 1.301 123.955 122.820 -0.276 0.000 2.594 164 A HA 0.924 5.244 4.320 0.000 0.000 0.291 164 A C -1.243 176.259 177.584 -0.136 0.000 1.105 164 A CA -0.787 51.151 52.037 -0.165 0.000 0.694 164 A CB 1.116 20.047 19.000 -0.115 0.000 1.291 164 A HN 1.210 nan 8.150 nan 0.000 0.410 165 I N -2.165 118.347 120.570 -0.097 0.000 3.074 165 I HA 0.945 5.115 4.170 0.000 0.000 0.310 165 I C 0.337 176.422 176.117 -0.053 0.000 1.153 165 I CA -0.384 60.876 61.300 -0.067 0.000 0.993 165 I CB 2.001 39.964 38.000 -0.062 0.000 1.237 165 I HN 2.095 nan 8.210 nan 0.000 0.443 166 G N 2.435 111.214 108.800 -0.036 0.000 2.660 166 G HA2 -0.189 3.771 3.960 0.000 0.000 0.247 166 G HA3 -0.189 3.771 3.960 0.000 0.000 0.247 166 G C 0.377 175.263 174.900 -0.023 0.000 1.328 166 G CA 0.105 45.188 45.100 -0.029 0.000 0.884 166 G HN 1.495 nan 8.290 nan 0.000 0.531 167 S N -1.029 114.658 115.700 -0.021 0.000 2.370 167 S HA 0.069 4.539 4.470 0.000 0.000 0.226 167 S C 2.358 176.948 174.600 -0.017 0.000 1.033 167 S CA 2.141 60.332 58.200 -0.015 0.000 1.011 167 S CB -0.480 62.712 63.200 -0.014 0.000 0.852 167 S HN 2.216 nan 8.310 nan 0.000 0.457 168 G N 1.230 110.014 108.800 -0.026 0.000 3.181 168 G HA2 0.103 4.063 3.960 0.000 0.000 0.219 168 G HA3 0.103 4.063 3.960 0.000 0.000 0.219 168 G C 1.038 175.921 174.900 -0.029 0.000 1.182 168 G CA 0.180 45.263 45.100 -0.028 0.000 0.791 168 G HN 0.599 nan 8.290 nan 0.000 0.537 169 K N 0.829 121.212 120.400 -0.029 0.000 2.020 169 K HA -0.191 4.129 4.320 0.000 0.000 0.212 169 K C 1.697 178.285 176.600 -0.020 0.000 1.050 169 K CA 1.906 58.172 56.287 -0.035 0.000 0.929 169 K CB -0.105 32.374 32.500 -0.035 0.000 0.714 169 K HN 0.118 nan 8.250 nan 0.000 0.443 170 D N 0.225 120.622 120.400 -0.006 0.000 2.117 170 D HA -0.144 4.496 4.640 0.000 0.000 0.197 170 D C 1.853 178.166 176.300 0.022 0.000 0.987 170 D CA 1.469 55.474 54.000 0.009 0.000 0.829 170 D CB -0.303 40.505 40.800 0.014 0.000 0.961 170 D HN 0.430 nan 8.370 nan 0.000 0.460 171 A N 0.677 123.508 122.820 0.019 0.000 1.873 171 A HA -0.123 4.197 4.320 0.000 0.000 0.215 171 A C 2.563 180.183 177.584 0.060 0.000 1.186 171 A CA 1.250 53.310 52.037 0.038 0.000 0.616 171 A CB -0.807 18.204 19.000 0.018 0.000 0.823 171 A HN 0.135 nan 8.150 nan 0.000 0.442 172 V N -0.299 119.625 119.914 0.016 0.000 2.332 172 V HA -0.243 3.877 4.120 0.000 0.000 0.248 172 V C 2.564 178.700 176.094 0.070 0.000 1.055 172 V CA 2.061 64.369 62.300 0.013 0.000 1.038 172 V CB -0.792 31.003 31.823 -0.046 0.000 0.651 172 V HN 0.369 nan 8.190 nan 0.000 0.450 173 V N -0.334 119.598 119.914 0.030 0.000 2.358 173 V HA -0.217 3.903 4.120 0.000 0.000 0.246 173 V C 2.552 178.683 176.094 0.062 0.000 1.047 173 V CA 2.209 64.521 62.300 0.020 0.000 1.035 173 V CB -0.551 31.263 31.823 -0.015 0.000 0.658 173 V HN 0.554 nan 8.190 nan 0.000 0.452 174 S N -0.170 115.575 115.700 0.075 0.000 2.353 174 S HA -0.224 4.246 4.470 0.000 0.000 0.222 174 S C 1.799 176.460 174.600 0.101 0.000 1.035 174 S CA 1.997 60.242 58.200 0.075 0.000 1.025 174 S CB -0.532 62.711 63.200 0.070 0.000 0.902 174 S HN 0.573 nan 8.310 nan 0.000 0.440 175 F N 2.165 122.120 119.950 0.008 0.000 2.091 175 F HA -0.167 4.360 4.527 -0.000 0.000 0.299 175 F C 1.880 177.700 175.800 0.034 0.000 1.103 175 F CA 1.449 59.459 58.000 0.017 0.000 1.228 175 F CB -0.382 38.624 39.000 0.010 0.000 0.984 175 F HN 0.100 nan 8.300 nan 0.000 0.477 176 L N -0.082 121.306 121.223 0.275 0.000 2.093 176 L HA -0.187 4.153 4.340 0.000 0.000 0.208 176 L C 2.352 179.283 176.870 0.102 0.000 1.085 176 L CA 1.411 56.370 54.840 0.199 0.000 0.755 176 L CB -0.764 41.376 42.059 0.135 0.000 0.904 176 L HN 0.173 nan 8.230 nan 0.000 0.435 177 E N -0.168 120.067 120.200 0.057 0.000 2.160 177 E HA -0.275 4.075 4.350 0.000 0.000 0.195 177 E C 2.205 178.813 176.600 0.014 0.000 0.991 177 E CA 1.114 57.539 56.400 0.043 0.000 0.810 177 E CB -0.064 29.655 29.700 0.032 0.000 0.742 177 E HN 0.413 nan 8.360 nan 0.000 0.466 178 R N 0.596 121.065 120.500 -0.053 0.000 2.075 178 R HA -0.058 4.282 4.340 0.000 0.000 0.220 178 R C 1.824 178.043 176.300 -0.135 0.000 1.118 178 R CA 0.881 56.915 56.100 -0.109 0.000 0.986 178 R CB 0.333 30.527 30.300 -0.176 0.000 0.884 178 R HN -0.008 nan 8.270 nan 0.000 0.439 179 E N -0.254 119.817 120.200 -0.216 0.000 2.276 179 E HA -0.083 4.267 4.350 0.000 0.000 0.193 179 E C -0.199 176.395 176.600 -0.011 0.000 0.983 179 E CA -0.044 56.237 56.400 -0.198 0.000 0.861 179 E CB -0.127 29.294 29.700 -0.465 0.000 0.817 179 E HN 0.235 nan 8.360 nan 0.000 0.485 180 Y N 2.860 123.142 120.300 -0.030 0.000 2.717 180 Y HA -0.029 4.521 4.550 0.000 0.000 0.330 180 Y C -0.058 175.852 175.900 0.016 0.000 1.217 180 Y CA 0.467 58.581 58.100 0.025 0.000 1.506 180 Y CB 0.324 38.810 38.460 0.044 0.000 1.268 180 Y HN -0.295 nan 8.280 nan 0.000 0.561 181 K N 5.410 125.356 120.400 -0.756 0.000 2.371 181 K HA 0.287 4.607 4.320 0.000 0.000 0.251 181 K C -0.797 175.230 176.600 -0.955 0.000 0.934 181 K CA -0.941 54.970 56.287 -0.626 0.000 0.798 181 K CB 1.916 34.245 32.500 -0.285 0.000 1.204 181 K HN 0.667 nan 8.250 nan 0.000 0.427 182 E N 1.592 121.483 120.200 -0.516 0.000 2.392 182 E HA 0.052 4.402 4.350 0.000 0.000 0.259 182 E C -0.255 176.277 176.600 -0.112 0.000 1.108 182 E CA -0.365 55.896 56.400 -0.232 0.000 0.916 182 E CB 0.314 29.998 29.700 -0.026 0.000 0.989 182 E HN 0.508 nan 8.360 nan 0.000 0.432 183 N N 0.370 119.070 118.700 -0.001 0.000 2.725 183 N HA -0.211 4.529 4.740 0.000 0.000 0.249 183 N C -0.596 174.946 175.510 0.053 0.000 1.103 183 N CA 0.681 53.756 53.050 0.040 0.000 0.707 183 N CB -1.572 36.925 38.487 0.017 0.000 1.043 183 N HN 0.417 nan 8.380 nan 0.000 0.553 184 L N 0.422 121.680 121.223 0.058 0.000 2.467 184 L HA 0.223 4.563 4.340 0.000 0.000 0.270 184 L C -1.513 175.434 176.870 0.128 0.000 1.205 184 L CA -1.290 53.583 54.840 0.055 0.000 0.828 184 L CB 0.015 42.080 42.059 0.010 0.000 1.101 184 L HN -0.172 nan 8.230 nan 0.000 0.479 185 P HA -0.009 nan 4.420 nan 0.000 0.269 185 P C 0.331 177.565 177.300 -0.109 0.000 1.209 185 P CA -0.161 62.971 63.100 0.053 0.000 0.776 185 P CB 0.613 32.332 31.700 0.030 0.000 0.876 186 E N 3.011 123.060 120.200 -0.252 0.000 2.065 186 E HA -0.332 4.018 4.350 0.000 0.000 0.201 186 E C 1.715 178.093 176.600 -0.372 0.000 1.016 186 E CA 1.835 57.774 56.400 -0.769 0.000 0.818 186 E CB -0.144 29.263 29.700 -0.488 0.000 0.749 186 E HN 0.342 nan 8.360 nan 0.000 0.453 187 K N 0.384 120.732 120.400 -0.086 0.000 2.074 187 K HA -0.234 4.086 4.320 0.000 0.000 0.209 187 K C 1.931 178.586 176.600 0.092 0.000 1.048 187 K CA 2.094 58.447 56.287 0.110 0.000 0.926 187 K CB -0.042 32.550 32.500 0.153 0.000 0.713 187 K HN 0.217 nan 8.250 nan 0.000 0.444 188 E N -0.199 120.009 120.200 0.014 0.000 2.152 188 E HA -0.131 4.219 4.350 0.000 0.000 0.192 188 E C 2.008 178.598 176.600 -0.017 0.000 0.983 188 E CA 0.781 57.194 56.400 0.021 0.000 0.818 188 E CB -0.072 29.636 29.700 0.013 0.000 0.758 188 E HN 0.468 nan 8.360 nan 0.000 0.467 189 A N 1.197 123.954 122.820 -0.105 0.000 1.873 189 A HA -0.138 4.182 4.320 0.000 0.000 0.215 189 A C 2.540 180.042 177.584 -0.136 0.000 1.186 189 A CA 1.143 53.119 52.037 -0.102 0.000 0.616 189 A CB -0.757 18.119 19.000 -0.205 0.000 0.823 189 A HN 0.105 nan 8.150 nan 0.000 0.442 190 V N -0.020 119.733 119.914 -0.269 0.000 2.287 190 V HA -0.278 3.842 4.120 0.000 0.000 0.248 190 V C 2.744 178.673 176.094 -0.275 0.000 1.053 190 V CA 2.584 64.637 62.300 -0.411 0.000 1.027 190 V CB -1.486 29.846 31.823 -0.819 0.000 0.646 190 V HN 0.615 nan 8.190 nan 0.000 0.447 191 T N 0.475 114.996 114.554 -0.055 0.000 2.684 191 T HA -0.225 4.125 4.350 0.000 0.000 0.267 191 T C 1.906 176.636 174.700 0.050 0.000 1.036 191 T CA 1.996 64.160 62.100 0.107 0.000 1.148 191 T CB -0.425 68.553 68.868 0.183 0.000 0.863 191 T HN 0.302 nan 8.240 nan 0.000 0.436 192 L N 1.442 122.700 121.223 0.058 0.000 2.042 192 L HA 0.052 4.393 4.340 0.000 0.000 0.210 192 L C 2.552 179.460 176.870 0.063 0.000 1.076 192 L CA 2.111 57.025 54.840 0.122 0.000 0.749 192 L CB -1.277 40.875 42.059 0.155 0.000 0.893 192 L HN 0.304 nan 8.230 nan 0.000 0.432 193 G N -0.162 108.631 108.800 -0.013 0.000 2.418 193 G HA2 -0.227 3.733 3.960 0.000 0.000 0.217 193 G HA3 -0.227 3.733 3.960 0.000 0.000 0.217 193 G C 1.548 176.367 174.900 -0.135 0.000 1.158 193 G CA 0.924 45.981 45.100 -0.071 0.000 0.771 193 G HN 0.371 nan 8.290 nan 0.000 0.545 194 I N 0.952 121.441 120.570 -0.134 0.000 2.226 194 I HA -0.115 4.055 4.170 0.000 0.000 0.245 194 I C 2.548 178.572 176.117 -0.155 0.000 1.100 194 I CA 1.338 62.564 61.300 -0.123 0.000 1.374 194 I CB -0.864 37.102 38.000 -0.056 0.000 1.057 194 I HN 0.228 nan 8.210 nan 0.000 0.413 195 K N 0.953 121.258 120.400 -0.158 0.000 2.026 195 K HA -0.166 4.154 4.320 0.000 0.000 0.208 195 K C 2.232 178.396 176.600 -0.727 0.000 1.048 195 K CA 1.624 57.748 56.287 -0.273 0.000 0.929 195 K CB -0.036 32.424 32.500 -0.066 0.000 0.713 195 K HN 0.255 nan 8.250 nan 0.000 0.439 196 A N 1.135 123.454 122.820 -0.834 0.000 1.908 196 A HA -0.182 4.138 4.320 0.000 0.000 0.218 196 A C 2.027 179.309 177.584 -0.502 0.000 1.181 196 A CA 1.464 52.910 52.037 -0.985 0.000 0.627 196 A CB -0.645 18.163 19.000 -0.320 0.000 0.818 196 A HN 0.378 nan 8.150 nan 0.000 0.445 197 L N -0.271 120.768 121.223 -0.307 0.000 2.093 197 L HA -0.098 4.242 4.340 0.000 0.000 0.208 197 L C 2.174 178.937 176.870 -0.178 0.000 1.085 197 L CA 2.113 56.837 54.840 -0.194 0.000 0.755 197 L CB -0.537 41.435 42.059 -0.146 0.000 0.904 197 L HN 0.341 nan 8.230 nan 0.000 0.435 198 K N -0.610 119.670 120.400 -0.201 0.000 2.057 198 K HA -0.130 4.190 4.320 0.000 0.000 0.207 198 K C 2.126 178.642 176.600 -0.140 0.000 1.049 198 K CA 1.495 57.696 56.287 -0.144 0.000 0.931 198 K CB -0.343 32.084 32.500 -0.122 0.000 0.714 198 K HN 0.561 nan 8.250 nan 0.000 0.440 199 S N 0.761 116.327 115.700 -0.223 0.000 2.493 199 S HA -0.122 4.348 4.470 0.000 0.000 0.243 199 S C 1.747 176.307 174.600 -0.067 0.000 0.991 199 S CA 1.564 59.682 58.200 -0.136 0.000 0.957 199 S CB -0.307 62.779 63.200 -0.190 0.000 0.756 199 S HN 0.292 nan 8.310 nan 0.000 0.521 200 S N 0.164 115.813 115.700 -0.085 0.000 2.540 200 S HA 0.398 4.869 4.470 0.000 0.000 0.218 200 S C 0.430 175.007 174.600 -0.038 0.000 0.977 200 S CA -0.725 57.446 58.200 -0.049 0.000 0.918 200 S CB -0.446 62.720 63.200 -0.057 0.000 0.806 200 S HN 0.484 nan 8.310 nan 0.000 0.496 201 L N 2.388 123.586 121.223 -0.042 0.000 2.395 201 L HA 0.419 4.759 4.340 0.000 0.000 0.269 201 L C 0.493 177.352 176.870 -0.018 0.000 1.133 201 L CA -0.639 54.182 54.840 -0.031 0.000 0.812 201 L CB 0.473 42.511 42.059 -0.034 0.000 1.125 201 L HN 0.178 nan 8.230 nan 0.000 0.452 202 E N 1.473 121.664 120.200 -0.014 0.000 2.392 202 E HA 0.055 4.405 4.350 0.000 0.000 0.256 202 E C -0.373 176.224 176.600 -0.006 0.000 1.145 202 E CA -0.430 55.965 56.400 -0.008 0.000 0.929 202 E CB 0.373 30.069 29.700 -0.007 0.000 0.998 202 E HN 0.412 nan 8.360 nan 0.000 0.442 203 E N 0.416 120.614 120.200 -0.002 0.000 3.624 203 E HA -0.029 4.321 4.350 0.000 0.000 0.247 203 E C 0.829 177.428 176.600 -0.002 0.000 0.869 203 E CA 0.870 57.269 56.400 -0.001 0.000 0.946 203 E CB -0.872 28.828 29.700 0.001 0.000 0.880 203 E HN 0.782 nan 8.360 nan 0.000 0.578 204 G N 2.696 111.494 108.800 -0.002 0.000 2.258 204 G HA2 -0.413 3.547 3.960 0.000 0.000 0.274 204 G HA3 -0.413 3.547 3.960 0.000 0.000 0.274 204 G C 0.043 174.939 174.900 -0.006 0.000 1.021 204 G CA 0.517 45.615 45.100 -0.003 0.000 0.798 204 G HN 0.622 nan 8.290 nan 0.000 0.507 205 E N 0.127 120.322 120.200 -0.008 0.000 2.331 205 E HA 0.442 4.792 4.350 0.000 0.000 0.272 205 E C 0.178 176.770 176.600 -0.013 0.000 1.036 205 E CA -0.419 55.974 56.400 -0.011 0.000 0.864 205 E CB 0.476 30.167 29.700 -0.014 0.000 1.035 205 E HN 0.464 nan 8.360 nan 0.000 0.408 206 E N 2.971 123.164 120.200 -0.012 0.000 2.171 206 E HA 0.173 4.523 4.350 0.000 0.000 0.271 206 E C -0.974 175.617 176.600 -0.015 0.000 0.916 206 E CA -0.972 55.420 56.400 -0.012 0.000 0.774 206 E CB 1.540 31.235 29.700 -0.007 0.000 1.128 206 E HN 0.312 nan 8.360 nan 0.000 0.403 207 L N 4.635 125.847 121.223 -0.019 0.000 2.456 207 L HA 0.033 4.373 4.340 0.000 0.000 0.277 207 L C 1.090 177.953 176.870 -0.012 0.000 1.124 207 L CA 0.632 55.459 54.840 -0.022 0.000 0.880 207 L CB 0.125 42.165 42.059 -0.031 0.000 1.192 207 L HN 0.491 nan 8.230 nan 0.000 0.463 208 K N 4.348 124.741 120.400 -0.011 0.000 2.356 208 K HA 0.594 4.914 4.320 0.000 0.000 0.195 208 K C 0.058 176.659 176.600 0.002 0.000 1.037 208 K CA 0.442 56.727 56.287 -0.004 0.000 1.014 208 K CB 0.358 32.855 32.500 -0.005 0.000 0.815 208 K HN 0.570 nan 8.250 nan 0.000 0.507 209 A N 2.208 125.028 122.820 -0.002 0.000 0.792 209 A HA 0.139 4.459 4.320 0.000 0.000 0.180 209 A C -3.024 174.555 177.584 -0.008 0.000 0.960 209 A CA -1.297 50.744 52.037 0.006 0.000 0.619 209 A CB -0.381 18.630 19.000 0.018 0.000 0.391 209 A HN 0.119 nan 8.150 nan 0.000 0.355 210 P HA 0.440 nan 4.420 nan 0.000 0.276 210 P C -0.158 177.114 177.300 -0.046 0.000 1.261 210 P CA -0.142 62.930 63.100 -0.046 0.000 0.800 210 P CB 0.860 32.515 31.700 -0.074 0.000 1.066 211 E N 0.222 120.388 120.200 -0.056 0.000 2.301 211 E HA 0.438 4.788 4.350 0.000 0.000 0.275 211 E C -0.785 175.747 176.600 -0.115 0.000 1.030 211 E CA -0.489 55.878 56.400 -0.056 0.000 0.852 211 E CB 0.313 29.988 29.700 -0.042 0.000 1.060 211 E HN 0.300 nan 8.360 nan 0.000 0.401 212 I N 2.751 123.233 120.570 -0.146 0.000 2.582 212 I HA 0.600 4.770 4.170 0.000 0.000 0.292 212 I C -0.776 175.229 176.117 -0.186 0.000 1.066 212 I CA -0.805 60.298 61.300 -0.328 0.000 1.053 212 I CB 2.061 39.584 38.000 -0.795 0.000 1.241 212 I HN 0.557 nan 8.210 nan 0.000 0.421 213 A N 3.968 126.735 122.820 -0.089 0.000 2.475 213 A HA 0.927 5.247 4.320 0.000 0.000 0.301 213 A C -0.747 176.994 177.584 0.261 0.000 1.059 213 A CA -0.486 51.661 52.037 0.183 0.000 0.710 213 A CB 1.992 21.112 19.000 0.200 0.000 1.288 213 A HN 0.736 nan 8.150 nan 0.000 0.408 214 S N 0.750 116.670 115.700 0.367 0.000 2.579 214 S HA 0.840 5.311 4.470 0.000 0.000 0.272 214 S C -0.988 173.572 174.600 -0.068 0.000 1.141 214 S CA -0.554 57.790 58.200 0.240 0.000 0.843 214 S CB 1.394 64.791 63.200 0.328 0.000 1.122 214 S HN 1.569 nan 8.310 nan 0.000 0.468 215 I N 1.649 122.089 120.570 -0.217 0.000 2.752 215 I HA 0.660 4.830 4.170 0.000 0.000 0.295 215 I C -1.211 174.812 176.117 -0.157 0.000 1.219 215 I CA -0.322 60.759 61.300 -0.364 0.000 1.030 215 I CB 2.329 39.781 38.000 -0.912 0.000 1.259 215 I HN 1.095 nan 8.210 nan 0.000 0.423 216 T N 3.269 117.778 114.554 -0.075 0.000 2.887 216 T HA 0.548 4.898 4.350 0.000 0.000 0.288 216 T C -0.340 174.333 174.700 -0.044 0.000 1.021 216 T CA -0.734 61.327 62.100 -0.066 0.000 1.000 216 T CB 1.713 70.606 68.868 0.042 0.000 1.034 216 T HN 0.294 nan 8.240 nan 0.000 0.467 217 V N 2.436 122.314 119.914 -0.061 0.000 2.584 217 V HA 0.343 4.463 4.120 0.000 0.000 0.303 217 V C 1.826 177.920 176.094 0.000 0.000 1.035 217 V CA 1.700 63.979 62.300 -0.035 0.000 1.172 217 V CB -0.219 31.576 31.823 -0.047 0.000 0.896 217 V HN 1.552 nan 8.190 nan 0.000 0.486 218 G N 3.620 112.430 108.800 0.017 0.000 2.176 218 G HA2 -0.214 3.746 3.960 0.000 0.000 0.253 218 G HA3 -0.214 3.746 3.960 0.000 0.000 0.253 218 G C 0.115 175.067 174.900 0.086 0.000 0.979 218 G CA 0.162 45.285 45.100 0.038 0.000 0.641 218 G HN 0.643 nan 8.290 nan 0.000 0.530 219 N N -0.207 118.557 118.700 0.107 0.000 2.453 219 N HA 0.520 5.260 4.740 0.000 0.000 0.290 219 N C -0.082 175.527 175.510 0.164 0.000 1.250 219 N CA -0.594 52.523 53.050 0.113 0.000 0.815 219 N CB 1.313 39.833 38.487 0.054 0.000 1.381 219 N HN 0.252 nan 8.380 nan 0.000 0.510 220 K N 0.112 120.546 120.400 0.056 0.000 2.148 220 K HA 0.279 4.599 4.320 0.000 0.000 0.239 220 K C -0.410 176.162 176.600 -0.046 0.000 1.018 220 K CA -0.454 55.765 56.287 -0.112 0.000 0.923 220 K CB 0.598 32.985 32.500 -0.189 0.000 1.117 220 K HN 0.386 nan 8.250 nan 0.000 0.477 221 Y N 1.037 121.287 120.300 -0.083 0.000 2.597 221 Y HA -0.060 4.490 4.550 0.000 0.000 0.336 221 Y C 0.653 176.568 175.900 0.024 0.000 1.216 221 Y CA 0.603 58.705 58.100 0.002 0.000 1.463 221 Y CB 0.576 39.032 38.460 -0.008 0.000 1.303 221 Y HN 0.383 nan 8.280 nan 0.000 0.576 222 R N 4.647 125.295 120.500 0.248 0.000 2.393 222 R HA 0.430 4.770 4.340 0.000 0.000 0.315 222 R C -1.802 174.685 176.300 0.312 0.000 0.952 222 R CA -0.625 55.601 56.100 0.210 0.000 0.842 222 R CB 0.465 30.846 30.300 0.135 0.000 1.163 222 R HN 0.531 nan 8.270 nan 0.000 0.450 223 I N 5.735 126.439 120.570 0.223 0.000 2.304 223 I HA 0.170 4.340 4.170 0.000 0.000 0.291 223 I C -0.281 175.985 176.117 0.248 0.000 1.018 223 I CA -0.814 60.621 61.300 0.224 0.000 1.260 223 I CB 0.301 38.371 38.000 0.117 0.000 1.390 223 I HN 0.592 nan 8.210 nan 0.000 0.475 224 Y N 5.141 125.471 120.300 0.050 0.000 2.610 224 Y HA -0.004 4.546 4.550 0.000 0.000 0.332 224 Y C 1.270 177.192 175.900 0.038 0.000 1.201 224 Y CA -0.198 57.930 58.100 0.047 0.000 1.465 224 Y CB 0.079 38.562 38.460 0.039 0.000 1.283 224 Y HN 0.557 nan 8.280 nan 0.000 0.563 225 D N 2.187 122.674 120.400 0.146 0.000 2.387 225 D HA 0.039 4.679 4.640 0.000 0.000 0.251 225 D C 0.321 176.690 176.300 0.115 0.000 1.141 225 D CA -0.365 53.696 54.000 0.101 0.000 0.987 225 D CB 1.071 41.903 40.800 0.054 0.000 1.116 225 D HN 0.623 nan 8.370 nan 0.000 0.491 226 Q N 0.505 120.353 119.800 0.080 0.000 2.133 226 Q HA -0.221 4.119 4.340 0.000 0.000 0.208 226 Q C 1.592 177.641 176.000 0.082 0.000 0.991 226 Q CA 1.610 57.457 55.803 0.073 0.000 0.867 226 Q CB -0.210 28.556 28.738 0.046 0.000 0.911 226 Q HN 0.504 nan 8.270 nan 0.000 0.417 227 E N 0.770 121.009 120.200 0.065 0.000 2.150 227 E HA -0.169 4.181 4.350 0.000 0.000 0.193 227 E C 1.797 178.442 176.600 0.075 0.000 0.985 227 E CA 0.927 57.359 56.400 0.053 0.000 0.814 227 E CB -0.057 29.660 29.700 0.029 0.000 0.752 227 E HN 0.592 nan 8.360 nan 0.000 0.466 228 E N 0.479 120.744 120.200 0.109 0.000 2.112 228 E HA -0.090 4.260 4.350 0.000 0.000 0.190 228 E C 2.074 178.887 176.600 0.355 0.000 0.979 228 E CA 0.525 57.025 56.400 0.166 0.000 0.814 228 E CB 0.341 30.099 29.700 0.097 0.000 0.762 228 E HN -0.016 nan 8.360 nan 0.000 0.460 229 V N 1.219 121.340 119.914 0.345 0.000 2.343 229 V HA -0.250 3.870 4.120 0.000 0.000 0.247 229 V C 2.198 178.465 176.094 0.288 0.000 1.051 229 V CA 1.811 64.316 62.300 0.342 0.000 1.036 229 V CB -0.400 31.523 31.823 0.167 0.000 0.654 229 V HN 0.141 nan 8.190 nan 0.000 0.451 230 K N 0.424 120.923 120.400 0.165 0.000 2.160 230 K HA -0.154 4.166 4.320 0.000 0.000 0.206 230 K C 1.964 178.600 176.600 0.060 0.000 1.047 230 K CA 1.175 57.519 56.287 0.095 0.000 0.930 230 K CB -0.223 32.309 32.500 0.053 0.000 0.720 230 K HN 0.424 nan 8.250 nan 0.000 0.450 231 K N -0.707 119.707 120.400 0.023 0.000 2.515 231 K HA -0.080 4.240 4.320 0.000 0.000 0.196 231 K C 0.884 177.294 176.600 -0.318 0.000 1.038 231 K CA 0.827 57.017 56.287 -0.162 0.000 0.967 231 K CB 0.060 32.406 32.500 -0.257 0.000 0.780 231 K HN 0.187 nan 8.250 nan 0.000 0.483 232 F N 0.459 120.425 119.950 0.026 0.000 2.704 232 F HA 0.189 4.716 4.527 -0.000 0.000 0.304 232 F C 1.040 176.838 175.800 -0.004 0.000 1.094 232 F CA -0.308 57.699 58.000 0.011 0.000 1.275 232 F CB 0.272 39.277 39.000 0.009 0.000 1.073 232 F HN -0.185 nan 8.300 nan 0.000 0.586 233 L N 0.000 121.303 121.223 0.134 0.000 2.949 233 L HA 0.000 4.340 4.340 0.000 0.000 0.249 233 L CA 0.000 54.883 54.840 0.072 0.000 0.813 233 L CB 0.000 42.092 42.059 0.055 0.000 0.961 233 L HN 0.000 nan 8.230 nan 0.000 0.502