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 1q9w_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVILVESGGG LVQPGGSLRL ScSTSGFTFT DYYMSWVRQP PGKALEWLGF DATA SEQUENCE IGYTTEYSAS VKGRFTISRD NSQSILYLQM NLRAEDSATY YcVRDSFGSY DATA SEQUENCE WGQGTSVTVS SAKTTPPSVY PLAPGSAAQT NSMVTLGcLV KGYFPEPVTV DATA SEQUENCE TWNSGSLSSG VHTFPAVLQS DLYTLSSSVT VPSSTWPSET VTcNVAHPAS DATA SEQUENCE STKVDKKIVP RDC 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.563 176.600 -0.061 0.000 1.382 1 E CA 0.000 56.388 56.400 -0.019 0.000 0.976 1 E CB 0.000 29.705 29.700 0.008 0.000 0.812 2 V N 5.498 125.288 119.914 -0.206 0.000 2.521 2 V HA 0.256 4.376 4.120 -0.000 0.000 0.286 2 V C 0.266 176.285 176.094 -0.124 0.000 1.034 2 V CA 0.127 62.248 62.300 -0.299 0.000 1.045 2 V CB 0.644 31.794 31.823 -1.121 0.000 0.974 2 V HN 0.464 nan 8.190 nan 0.000 0.480 3 I N 6.657 127.231 120.570 0.006 0.000 2.478 3 I HA 0.489 4.659 4.170 -0.000 0.000 0.287 3 I C -0.511 175.648 176.117 0.071 0.000 1.042 3 I CA -0.339 60.985 61.300 0.039 0.000 1.067 3 I CB 1.802 39.812 38.000 0.018 0.000 1.233 3 I HN 0.416 nan 8.210 nan 0.000 0.431 4 L N 6.520 127.789 121.223 0.077 0.000 2.381 4 L HA 0.664 5.004 4.340 -0.000 0.000 0.274 4 L C -0.734 176.171 176.870 0.057 0.000 0.988 4 L CA -0.842 54.036 54.840 0.064 0.000 0.824 4 L CB 2.455 44.556 42.059 0.070 0.000 1.263 4 L HN 0.188 nan 8.230 nan 0.000 0.410 5 V N 2.336 122.265 119.914 0.026 0.000 2.447 5 V HA 0.298 4.418 4.120 -0.000 0.000 0.292 5 V C -0.465 175.655 176.094 0.044 0.000 1.021 5 V CA -0.693 61.630 62.300 0.038 0.000 0.850 5 V CB 1.900 33.734 31.823 0.018 0.000 1.005 5 V HN 0.682 nan 8.190 nan 0.000 0.426 6 E N 2.670 122.921 120.200 0.085 0.000 2.313 6 E HA 0.735 5.085 4.350 -0.000 0.000 0.272 6 E C 0.003 176.662 176.600 0.098 0.000 1.038 6 E CA -0.213 56.269 56.400 0.136 0.000 0.863 6 E CB 1.554 31.386 29.700 0.219 0.000 1.060 6 E HN 0.829 nan 8.360 nan 0.000 0.402 7 S N -0.092 115.669 115.700 0.102 0.000 2.638 7 S HA 0.767 5.237 4.470 -0.000 0.000 0.274 7 S C 0.582 175.203 174.600 0.035 0.000 1.157 7 S CA -0.388 57.842 58.200 0.050 0.000 0.826 7 S CB 1.681 64.900 63.200 0.031 0.000 1.139 7 S HN 0.925 nan 8.310 nan 0.000 0.474 8 G N -0.285 108.511 108.800 -0.007 0.000 2.253 8 G HA2 0.043 4.003 3.960 -0.000 0.000 0.209 8 G HA3 0.043 4.003 3.960 -0.000 0.000 0.209 8 G C 0.681 175.530 174.900 -0.084 0.000 0.997 8 G CA 0.074 45.148 45.100 -0.043 0.000 0.640 8 G HN 1.582 nan 8.290 nan 0.000 0.496 9 G N 0.032 108.789 108.800 -0.073 0.000 2.614 9 G HA2 0.680 4.640 3.960 -0.000 0.000 0.239 9 G HA3 0.680 4.640 3.960 -0.000 0.000 0.239 9 G C 0.652 175.498 174.900 -0.090 0.000 1.240 9 G CA 1.191 46.237 45.100 -0.091 0.000 0.842 9 G HN 1.746 nan 8.290 nan 0.000 0.584 10 G N -0.852 107.892 108.800 -0.093 0.000 2.344 10 G HA2 0.462 4.422 3.960 -0.000 0.000 0.282 10 G HA3 0.462 4.422 3.960 -0.000 0.000 0.282 10 G C -1.680 173.177 174.900 -0.072 0.000 1.281 10 G CA -0.486 44.560 45.100 -0.091 0.000 0.877 10 G HN 1.202 nan 8.290 nan 0.000 0.494 11 L N 0.676 121.870 121.223 -0.049 0.000 2.292 11 L HA 0.795 5.135 4.340 -0.000 0.000 0.284 11 L C -0.303 176.573 176.870 0.010 0.000 1.065 11 L CA -0.559 54.282 54.840 0.000 0.000 0.806 11 L CB 1.406 43.498 42.059 0.056 0.000 1.175 11 L HN 0.524 nan 8.230 nan 0.000 0.431 12 V N 4.595 124.521 119.914 0.021 0.000 2.735 12 V HA 0.461 4.581 4.120 -0.000 0.000 0.310 12 V C -0.226 175.891 176.094 0.039 0.000 1.061 12 V CA -0.826 61.479 62.300 0.008 0.000 0.913 12 V CB 1.724 33.530 31.823 -0.029 0.000 1.005 12 V HN 0.782 nan 8.190 nan 0.000 0.428 13 Q N 3.194 123.013 119.800 0.031 0.000 2.306 13 Q HA 0.331 4.671 4.340 -0.000 0.000 0.241 13 Q C -2.435 173.584 176.000 0.031 0.000 0.948 13 Q CA -1.629 54.197 55.803 0.039 0.000 0.886 13 Q CB 0.843 29.597 28.738 0.026 0.000 1.227 13 Q HN 0.457 nan 8.270 nan 0.000 0.457 14 P HA -0.081 nan 4.420 nan 0.000 0.265 14 P C 0.391 177.703 177.300 0.021 0.000 1.187 14 P CA 1.136 64.256 63.100 0.033 0.000 0.766 14 P CB 0.379 32.098 31.700 0.032 0.000 0.820 15 G N 1.428 110.240 108.800 0.021 0.000 2.205 15 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.261 15 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.261 15 G C 0.668 175.569 174.900 0.003 0.000 0.980 15 G CA -0.047 45.060 45.100 0.012 0.000 0.632 15 G HN 0.895 nan 8.290 nan 0.000 0.533 16 G N -0.517 108.283 108.800 -0.000 0.000 2.621 16 G HA2 0.607 4.567 3.960 -0.000 0.000 0.271 16 G HA3 0.607 4.567 3.960 -0.000 0.000 0.271 16 G C -0.003 174.876 174.900 -0.036 0.000 1.236 16 G CA 0.761 45.851 45.100 -0.018 0.000 0.958 16 G HN 0.934 nan 8.290 nan 0.000 0.512 17 S N -1.529 114.134 115.700 -0.061 0.000 2.599 17 S HA 0.722 5.192 4.470 -0.000 0.000 0.294 17 S C -1.301 173.217 174.600 -0.136 0.000 1.094 17 S CA -0.406 57.735 58.200 -0.099 0.000 0.931 17 S CB 1.879 65.025 63.200 -0.091 0.000 1.093 17 S HN 0.614 nan 8.310 nan 0.000 0.488 18 L N 1.524 122.624 121.223 -0.206 0.000 2.506 18 L HA 0.591 4.931 4.340 -0.000 0.000 0.257 18 L C -1.154 175.544 176.870 -0.286 0.000 0.964 18 L CA -0.322 54.380 54.840 -0.230 0.000 0.836 18 L CB 1.964 43.865 42.059 -0.264 0.000 1.384 18 L HN 0.698 nan 8.230 nan 0.000 0.410 19 R N 3.685 124.050 120.500 -0.226 0.000 2.393 19 R HA 0.683 5.023 4.340 -0.000 0.000 0.315 19 R C -1.712 174.485 176.300 -0.171 0.000 0.952 19 R CA -0.705 55.269 56.100 -0.211 0.000 0.842 19 R CB 1.129 31.338 30.300 -0.151 0.000 1.163 19 R HN 0.556 nan 8.270 nan 0.000 0.450 20 L N 2.002 123.087 121.223 -0.230 0.000 2.343 20 L HA 0.475 4.815 4.340 -0.000 0.000 0.275 20 L C -0.166 176.771 176.870 0.111 0.000 1.056 20 L CA 0.012 54.762 54.840 -0.150 0.000 0.804 20 L CB 1.993 43.804 42.059 -0.413 0.000 1.203 20 L HN 0.612 nan 8.230 nan 0.000 0.440 21 S N 0.275 116.097 115.700 0.203 0.000 2.566 21 S HA 0.613 5.083 4.470 -0.000 0.000 0.298 21 S C -1.243 173.485 174.600 0.214 0.000 1.083 21 S CA -0.565 57.761 58.200 0.210 0.000 0.978 21 S CB 1.870 65.161 63.200 0.152 0.000 1.073 21 S HN 0.685 nan 8.310 nan 0.000 0.491 22 c N 2.921 121.551 118.600 0.051 0.000 2.478 22 c HA 0.655 5.225 4.570 -0.000 0.000 0.334 22 c C -0.048 173.951 174.090 -0.151 0.000 1.106 22 c CA -0.428 55.890 56.329 -0.019 0.000 1.363 22 c CB -0.564 41.875 42.510 -0.118 0.000 1.941 22 c HN 0.837 nan 8.230 nan 0.000 0.436 23 S N 3.437 119.065 115.700 -0.120 0.000 2.562 23 S HA 0.721 5.191 4.470 -0.000 0.000 0.275 23 S C 0.256 174.757 174.600 -0.164 0.000 1.281 23 S CA -0.155 57.941 58.200 -0.175 0.000 1.045 23 S CB 1.271 64.402 63.200 -0.115 0.000 0.962 23 S HN 0.977 nan 8.310 nan 0.000 0.503 24 T N -0.565 113.830 114.554 -0.265 0.000 2.906 24 T HA 0.834 5.184 4.350 -0.000 0.000 0.295 24 T C -0.681 173.853 174.700 -0.278 0.000 1.061 24 T CA -0.771 61.206 62.100 -0.206 0.000 1.000 24 T CB 1.650 70.382 68.868 -0.227 0.000 1.103 24 T HN 0.696 nan 8.240 nan 0.000 0.486 25 S N -0.204 115.388 115.700 -0.180 0.000 2.567 25 S HA 0.721 5.191 4.470 -0.000 0.000 0.270 25 S C 0.645 175.201 174.600 -0.073 0.000 1.152 25 S CA -0.045 58.040 58.200 -0.191 0.000 0.835 25 S CB 0.981 64.112 63.200 -0.115 0.000 1.115 25 S HN 2.530 nan 8.310 nan 0.000 0.459 26 G N 0.176 108.931 108.800 -0.075 0.000 2.175 26 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.244 26 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.244 26 G C -0.204 174.781 174.900 0.142 0.000 0.982 26 G CA 0.543 45.662 45.100 0.030 0.000 0.641 26 G HN 2.060 nan 8.290 nan 0.000 0.527 27 F N -1.968 117.946 119.950 -0.060 0.000 2.741 27 F HA 0.730 5.257 4.527 0.000 0.000 0.313 27 F C -0.185 175.670 175.800 0.091 0.000 1.153 27 F CA -0.973 57.023 58.000 -0.006 0.000 0.931 27 F CB 0.558 39.497 39.000 -0.103 0.000 1.335 27 F HN -0.018 nan 8.300 nan 0.000 0.460 28 T N 3.519 118.223 114.554 0.250 0.000 2.978 28 T HA 0.083 4.433 4.350 -0.000 0.000 0.278 28 T C 0.818 175.696 174.700 0.297 0.000 0.945 28 T CA 0.029 62.234 62.100 0.175 0.000 1.070 28 T CB -0.573 68.414 68.868 0.199 0.000 0.948 28 T HN 0.581 nan 8.240 nan 0.000 0.617 29 F N 3.953 123.783 119.950 -0.199 0.000 2.063 29 F HA -0.287 4.240 4.527 -0.000 0.000 0.298 29 F C 2.643 178.579 175.800 0.227 0.000 1.105 29 F CA 2.498 60.449 58.000 -0.083 0.000 1.215 29 F CB -0.905 37.957 39.000 -0.230 0.000 0.972 29 F HN 0.583 nan 8.300 nan 0.000 0.483 30 T N -2.813 111.852 114.554 0.185 0.000 2.977 30 T HA -0.166 4.184 4.350 -0.000 0.000 0.271 30 T C 1.466 176.225 174.700 0.099 0.000 1.105 30 T CA 1.388 63.572 62.100 0.140 0.000 1.116 30 T CB -0.583 68.423 68.868 0.231 0.000 0.878 30 T HN 0.287 nan 8.240 nan 0.000 0.509 31 D N 0.026 120.494 120.400 0.112 0.000 2.347 31 D HA 0.107 4.747 4.640 -0.000 0.000 0.215 31 D C -0.314 175.861 176.300 -0.208 0.000 0.976 31 D CA 0.505 54.465 54.000 -0.066 0.000 0.884 31 D CB -0.006 40.708 40.800 -0.143 0.000 0.915 31 D HN 0.513 nan 8.370 nan 0.000 0.526 32 Y N -0.536 119.811 120.300 0.078 0.000 2.409 32 Y HA 0.261 4.811 4.550 -0.000 0.000 0.339 32 Y C 0.078 176.018 175.900 0.067 0.000 1.033 32 Y CA -1.159 56.995 58.100 0.090 0.000 1.094 32 Y CB 0.844 39.370 38.460 0.110 0.000 1.210 32 Y HN -0.210 nan 8.280 nan 0.000 0.456 33 Y N 2.824 123.133 120.300 0.015 0.000 2.336 33 Y HA 0.272 4.822 4.550 -0.000 0.000 0.331 33 Y C 0.036 175.932 175.900 -0.006 0.000 1.211 33 Y CA -0.540 57.497 58.100 -0.105 0.000 1.346 33 Y CB 0.550 38.876 38.460 -0.224 0.000 1.271 33 Y HN 0.315 nan 8.280 nan 0.000 0.538 34 M N 2.108 121.786 119.600 0.130 0.000 2.395 34 M HA 0.379 4.859 4.480 -0.000 0.000 0.307 34 M C -0.638 175.763 176.300 0.169 0.000 1.091 34 M CA -0.638 54.716 55.300 0.091 0.000 0.919 34 M CB 1.991 34.610 32.600 0.032 0.000 1.662 34 M HN 0.486 nan 8.290 nan 0.000 0.440 35 S N 1.114 116.877 115.700 0.105 0.000 2.648 35 S HA 0.736 5.206 4.470 -0.000 0.000 0.305 35 S C -1.646 172.925 174.600 -0.050 0.000 1.094 35 S CA -0.578 57.754 58.200 0.220 0.000 0.983 35 S CB 1.625 65.101 63.200 0.460 0.000 1.101 35 S HN 0.618 nan 8.310 nan 0.000 0.514 36 W N 0.951 122.283 121.300 0.054 0.000 2.632 36 W HA 0.685 5.345 4.660 -0.000 0.000 0.328 36 W C -1.071 175.461 176.519 0.022 0.000 1.044 36 W CA -0.467 56.921 57.345 0.071 0.000 1.225 36 W CB 1.411 30.942 29.460 0.119 0.000 1.396 36 W HN 0.294 nan 8.180 nan 0.000 0.499 37 V N 4.083 124.224 119.914 0.379 0.000 2.709 37 V HA 0.611 4.731 4.120 -0.000 0.000 0.308 37 V C -0.238 176.076 176.094 0.367 0.000 1.062 37 V CA -1.255 61.252 62.300 0.345 0.000 0.901 37 V CB 1.870 33.921 31.823 0.381 0.000 1.003 37 V HN 0.612 nan 8.190 nan 0.000 0.425 38 R N 2.999 123.600 120.500 0.168 0.000 2.919 38 R HA 0.862 5.202 4.340 -0.000 0.000 0.260 38 R C -1.064 175.261 176.300 0.042 0.000 1.067 38 R CA -0.952 55.085 56.100 -0.105 0.000 1.003 38 R CB 2.250 32.137 30.300 -0.689 0.000 1.192 38 R HN 0.621 nan 8.270 nan 0.000 0.488 39 Q N 1.292 121.078 119.800 -0.024 0.000 2.406 39 Q HA 0.372 4.712 4.340 -0.000 0.000 0.244 39 Q C -2.717 173.295 176.000 0.019 0.000 0.884 39 Q CA -2.011 53.832 55.803 0.066 0.000 0.813 39 Q CB 2.729 31.586 28.738 0.198 0.000 1.368 39 Q HN 0.466 nan 8.270 nan 0.000 0.439 40 P HA 0.155 nan 4.420 nan 0.000 0.272 40 P C -2.576 174.752 177.300 0.048 0.000 1.223 40 P CA -0.975 62.147 63.100 0.038 0.000 0.784 40 P CB 0.131 31.860 31.700 0.048 0.000 0.923 41 P HA 0.011 nan 4.420 nan 0.000 0.261 41 P C 0.928 178.259 177.300 0.052 0.000 1.183 41 P CA 1.412 64.541 63.100 0.048 0.000 0.761 41 P CB -0.096 31.634 31.700 0.051 0.000 0.785 42 G N 1.808 110.637 108.800 0.048 0.000 2.166 42 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.260 42 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.260 42 G C 0.199 175.125 174.900 0.043 0.000 0.986 42 G CA 0.351 45.478 45.100 0.045 0.000 0.683 42 G HN 0.531 nan 8.290 nan 0.000 0.527 43 K N -0.513 119.915 120.400 0.047 0.000 2.312 43 K HA 0.816 5.136 4.320 -0.000 0.000 0.236 43 K C 0.609 177.239 176.600 0.051 0.000 1.079 43 K CA -0.424 55.891 56.287 0.047 0.000 0.900 43 K CB 1.413 33.942 32.500 0.049 0.000 1.297 43 K HN 0.421 nan 8.250 nan 0.000 0.498 44 A N 0.849 123.700 122.820 0.052 0.000 2.313 44 A HA 0.352 4.672 4.320 -0.000 0.000 0.261 44 A C -0.143 177.491 177.584 0.084 0.000 1.090 44 A CA -0.427 51.645 52.037 0.058 0.000 0.807 44 A CB -0.063 18.969 19.000 0.055 0.000 1.055 44 A HN 0.562 nan 8.150 nan 0.000 0.492 45 L N 0.649 121.931 121.223 0.099 0.000 2.461 45 L HA 0.276 4.616 4.340 -0.000 0.000 0.272 45 L C 0.678 177.652 176.870 0.173 0.000 1.197 45 L CA 0.340 55.275 54.840 0.160 0.000 0.836 45 L CB 0.455 42.620 42.059 0.177 0.000 1.105 45 L HN 0.846 nan 8.230 nan 0.000 0.477 46 E N 2.308 122.629 120.200 0.201 0.000 2.260 46 E HA 0.128 4.478 4.350 -0.000 0.000 0.266 46 E C -1.600 175.160 176.600 0.267 0.000 0.887 46 E CA -0.785 55.735 56.400 0.200 0.000 0.777 46 E CB 1.173 30.947 29.700 0.124 0.000 1.205 46 E HN 0.469 nan 8.360 nan 0.000 0.414 47 W N 6.597 127.969 121.300 0.120 0.000 2.266 47 W HA 0.213 4.873 4.660 0.000 0.000 0.317 47 W C -0.358 176.240 176.519 0.133 0.000 1.310 47 W CA -0.089 57.332 57.345 0.127 0.000 1.207 47 W CB 0.624 30.131 29.460 0.079 0.000 1.199 47 W HN 0.676 nan 8.180 nan 0.000 0.544 48 L N 5.201 126.098 121.223 -0.542 0.000 2.388 48 L HA 0.516 4.856 4.340 -0.000 0.000 0.209 48 L C 1.219 177.565 176.870 -0.873 0.000 1.061 48 L CA 0.553 55.133 54.840 -0.434 0.000 0.834 48 L CB -0.480 41.583 42.059 0.006 0.000 1.029 48 L HN 0.651 nan 8.230 nan 0.000 0.473 49 G N -0.155 107.728 108.800 -1.527 0.000 2.316 49 G HA2 0.368 4.328 3.960 -0.000 0.000 0.296 49 G HA3 0.368 4.328 3.960 -0.000 0.000 0.296 49 G C -1.964 172.751 174.900 -0.308 0.000 1.399 49 G CA -0.436 43.938 45.100 -1.211 0.000 0.833 49 G HN -0.103 nan 8.290 nan 0.000 0.565 50 F N -1.109 118.880 119.950 0.065 0.000 2.664 50 F HA 0.922 5.449 4.527 -0.000 0.000 0.317 50 F C -1.135 174.710 175.800 0.075 0.000 1.108 50 F CA -2.872 55.266 58.000 0.230 0.000 0.957 50 F CB 1.200 40.485 39.000 0.475 0.000 1.365 50 F HN 0.727 nan 8.300 nan 0.000 0.475 51 I N 0.195 120.949 120.570 0.308 0.000 2.934 51 I HA 0.560 4.730 4.170 -0.000 0.000 0.306 51 I C 1.226 177.209 176.117 -0.224 0.000 1.110 51 I CA -0.698 60.650 61.300 0.079 0.000 1.019 51 I CB 2.279 40.352 38.000 0.123 0.000 1.227 51 I HN 1.044 nan 8.210 nan 0.000 0.434 52 G N 4.647 113.226 108.800 -0.370 0.000 3.156 52 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.352 52 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.352 52 G C 0.375 175.179 174.900 -0.160 0.000 0.772 52 G CA 1.396 46.325 45.100 -0.286 0.000 0.650 52 G HN 0.836 nan 8.290 nan 0.000 0.646 53 Y N -1.738 118.470 120.300 -0.152 0.000 4.079 53 Y HA -0.275 4.275 4.550 -0.000 0.000 0.223 53 Y C 1.706 177.540 175.900 -0.109 0.000 1.155 53 Y CA 0.724 58.735 58.100 -0.148 0.000 1.805 53 Y CB -2.918 35.496 38.460 -0.077 0.000 1.571 53 Y HN 0.688 nan 8.280 nan 0.000 0.654 54 T N -1.555 112.988 114.554 -0.020 0.000 2.898 54 T HA 0.508 4.858 4.350 -0.000 0.000 0.301 54 T C 0.646 175.360 174.700 0.023 0.000 1.049 54 T CA -0.125 61.981 62.100 0.010 0.000 1.095 54 T CB 2.027 70.888 68.868 -0.012 0.000 0.976 54 T HN 0.455 nan 8.240 nan 0.000 0.539 55 T N -0.050 114.535 114.554 0.052 0.000 2.925 55 T HA 0.722 5.072 4.350 -0.000 0.000 0.285 55 T C -0.931 173.700 174.700 -0.115 0.000 1.021 55 T CA -1.004 61.088 62.100 -0.013 0.000 1.042 55 T CB 1.648 70.495 68.868 -0.035 0.000 1.037 55 T HN 0.697 nan 8.240 nan 0.000 0.481 56 E N 0.687 120.699 120.200 -0.313 0.000 2.390 56 E HA 0.458 4.808 4.350 -0.000 0.000 0.277 56 E C -1.647 174.521 176.600 -0.720 0.000 0.939 56 E CA -0.566 55.637 56.400 -0.329 0.000 0.769 56 E CB 2.240 31.924 29.700 -0.026 0.000 1.251 56 E HN 0.762 nan 8.360 nan 0.000 0.450 57 Y N -0.699 119.618 120.300 0.029 0.000 2.581 57 Y HA 0.359 4.909 4.550 -0.000 0.000 0.345 57 Y C 0.573 176.450 175.900 -0.038 0.000 1.036 57 Y CA -0.865 57.171 58.100 -0.107 0.000 1.042 57 Y CB 1.963 40.387 38.460 -0.060 0.000 1.289 57 Y HN 0.332 nan 8.280 nan 0.000 0.471 58 S N 0.429 116.142 115.700 0.022 0.000 2.576 58 S HA 0.391 4.861 4.470 -0.000 0.000 0.276 58 S C 1.210 175.859 174.600 0.083 0.000 1.339 58 S CA 0.202 58.480 58.200 0.129 0.000 1.039 58 S CB 0.736 63.969 63.200 0.056 0.000 0.902 58 S HN 0.876 nan 8.310 nan 0.000 0.516 59 A N 3.488 126.361 122.820 0.088 0.000 1.978 59 A HA -0.092 4.228 4.320 -0.000 0.000 0.220 59 A C 2.355 179.930 177.584 -0.014 0.000 1.170 59 A CA 2.181 54.242 52.037 0.041 0.000 0.636 59 A CB -1.289 17.737 19.000 0.043 0.000 0.810 59 A HN 1.176 nan 8.150 nan 0.000 0.448 60 S N -0.388 115.298 115.700 -0.024 0.000 2.419 60 S HA -0.096 4.374 4.470 -0.000 0.000 0.233 60 S C 1.399 175.880 174.600 -0.199 0.000 1.016 60 S CA 1.621 59.773 58.200 -0.081 0.000 0.974 60 S CB -0.703 62.464 63.200 -0.055 0.000 0.786 60 S HN 1.254 nan 8.310 nan 0.000 0.492 61 V N -2.846 116.920 119.914 -0.247 0.000 3.398 61 V HA 0.456 4.576 4.120 -0.000 0.000 0.298 61 V C 0.362 176.255 176.094 -0.335 0.000 1.496 61 V CA -0.555 61.456 62.300 -0.481 0.000 1.044 61 V CB -0.718 30.590 31.823 -0.860 0.000 0.880 61 V HN 0.287 nan 8.190 nan 0.000 0.443 62 K N 1.712 122.015 120.400 -0.161 0.000 2.453 62 K HA 0.394 4.714 4.320 -0.000 0.000 0.280 62 K C 1.296 177.810 176.600 -0.144 0.000 1.045 62 K CA 1.425 57.644 56.287 -0.114 0.000 1.059 62 K CB -0.017 32.513 32.500 0.050 0.000 0.901 62 K HN 0.870 nan 8.250 nan 0.000 0.475 63 G N 3.607 112.290 108.800 -0.196 0.000 2.213 63 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.226 63 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.226 63 G C 0.907 175.734 174.900 -0.122 0.000 0.992 63 G CA 0.369 45.394 45.100 -0.125 0.000 0.632 63 G HN 0.672 nan 8.290 nan 0.000 0.511 64 R N -1.474 118.932 120.500 -0.157 0.000 2.276 64 R HA 0.491 4.831 4.340 -0.000 0.000 0.195 64 R C -0.052 176.353 176.300 0.175 0.000 0.908 64 R CA 0.129 56.198 56.100 -0.051 0.000 1.083 64 R CB 0.341 30.558 30.300 -0.138 0.000 1.182 64 R HN 0.153 nan 8.270 nan 0.000 0.608 65 F N 0.807 120.598 119.950 -0.265 0.000 2.480 65 F HA 0.428 4.955 4.527 -0.000 0.000 0.329 65 F C 0.214 175.736 175.800 -0.462 0.000 1.091 65 F CA -1.313 56.519 58.000 -0.281 0.000 0.972 65 F CB 1.830 40.704 39.000 -0.210 0.000 1.150 65 F HN -0.086 nan 8.300 nan 0.000 0.467 66 T N 0.285 114.773 114.554 -0.111 0.000 2.906 66 T HA 0.853 5.203 4.350 -0.000 0.000 0.295 66 T C -0.726 174.063 174.700 0.148 0.000 1.061 66 T CA -0.701 61.351 62.100 -0.079 0.000 1.000 66 T CB 2.132 70.981 68.868 -0.032 0.000 1.103 66 T HN 0.356 nan 8.240 nan 0.000 0.486 67 I N 2.047 122.854 120.570 0.395 0.000 2.569 67 I HA 0.658 4.828 4.170 -0.000 0.000 0.296 67 I C 0.039 176.347 176.117 0.319 0.000 1.028 67 I CA -0.639 60.882 61.300 0.368 0.000 1.082 67 I CB 2.285 40.570 38.000 0.475 0.000 1.264 67 I HN 1.039 nan 8.210 nan 0.000 0.429 68 S N 5.334 121.234 115.700 0.333 0.000 2.638 68 S HA 0.811 5.281 4.470 -0.000 0.000 0.274 68 S C -1.035 173.774 174.600 0.349 0.000 1.157 68 S CA -1.060 57.309 58.200 0.283 0.000 0.826 68 S CB 2.473 65.805 63.200 0.219 0.000 1.139 68 S HN 0.753 nan 8.310 nan 0.000 0.474 69 R N 0.133 120.782 120.500 0.249 0.000 2.651 69 R HA 0.597 4.937 4.340 -0.000 0.000 0.278 69 R C -2.091 174.333 176.300 0.206 0.000 1.010 69 R CA -0.662 55.595 56.100 0.263 0.000 0.896 69 R CB 1.513 31.924 30.300 0.187 0.000 1.211 69 R HN 0.594 nan 8.270 nan 0.000 0.456 70 D N 2.024 122.562 120.400 0.230 0.000 2.443 70 D HA 0.166 4.806 4.640 -0.000 0.000 0.221 70 D C -0.310 176.057 176.300 0.111 0.000 1.097 70 D CA -0.401 53.686 54.000 0.146 0.000 0.865 70 D CB 0.831 41.732 40.800 0.167 0.000 1.034 70 D HN 0.704 nan 8.370 nan 0.000 0.511 71 N N 1.046 119.794 118.700 0.079 0.000 2.512 71 N HA -0.132 4.608 4.740 -0.000 0.000 0.183 71 N C 1.681 177.235 175.510 0.074 0.000 1.073 71 N CA 0.611 53.733 53.050 0.120 0.000 0.911 71 N CB 0.365 38.831 38.487 -0.035 0.000 0.964 71 N HN 0.366 nan 8.380 nan 0.000 0.447 72 S N 0.215 115.929 115.700 0.023 0.000 2.421 72 S HA -0.013 4.457 4.470 -0.000 0.000 0.224 72 S C 1.696 176.270 174.600 -0.044 0.000 1.035 72 S CA 0.399 58.600 58.200 0.001 0.000 0.953 72 S CB 0.061 63.264 63.200 0.003 0.000 0.810 72 S HN 0.236 nan 8.310 nan 0.000 0.497 73 Q N 0.700 120.457 119.800 -0.072 0.000 2.408 73 Q HA 0.311 4.651 4.340 -0.000 0.000 0.205 73 Q C -0.376 175.449 176.000 -0.291 0.000 0.919 73 Q CA 0.277 56.000 55.803 -0.134 0.000 0.932 73 Q CB 0.354 29.037 28.738 -0.093 0.000 1.058 73 Q HN 0.525 nan 8.270 nan 0.000 0.517 74 S N 0.560 116.012 115.700 -0.414 0.000 3.797 74 S HA -0.141 4.329 4.470 -0.000 0.000 0.374 74 S C -0.321 173.525 174.600 -1.256 0.000 0.970 74 S CA 0.360 57.904 58.200 -1.092 0.000 1.177 74 S CB -1.534 61.197 63.200 -0.782 0.000 0.891 74 S HN 0.349 nan 8.310 nan 0.000 0.491 75 I N 0.833 120.897 120.570 -0.844 0.000 2.509 75 I HA 0.624 4.794 4.170 -0.000 0.000 0.293 75 I C -0.195 175.650 176.117 -0.453 0.000 1.020 75 I CA -0.912 60.015 61.300 -0.622 0.000 1.088 75 I CB 1.763 39.467 38.000 -0.493 0.000 1.267 75 I HN 0.223 nan 8.210 nan 0.000 0.430 76 L N 6.541 127.575 121.223 -0.316 0.000 2.325 76 L HA 0.593 4.933 4.340 -0.000 0.000 0.278 76 L C -1.535 175.284 176.870 -0.086 0.000 1.023 76 L CA -0.044 54.801 54.840 0.008 0.000 0.811 76 L CB 1.226 43.384 42.059 0.165 0.000 1.249 76 L HN 0.321 nan 8.230 nan 0.000 0.431 77 Y N 4.015 124.585 120.300 0.450 0.000 2.570 77 Y HA 0.712 5.262 4.550 -0.000 0.000 0.345 77 Y C -0.998 175.028 175.900 0.210 0.000 1.014 77 Y CA -0.878 57.414 58.100 0.320 0.000 1.063 77 Y CB 1.996 40.529 38.460 0.122 0.000 1.272 77 Y HN 0.495 nan 8.280 nan 0.000 0.477 78 L N 2.517 123.682 121.223 -0.097 0.000 2.446 78 L HA 0.509 4.849 4.340 -0.000 0.000 0.268 78 L C -1.242 175.367 176.870 -0.435 0.000 0.975 78 L CA -0.647 53.849 54.840 -0.573 0.000 0.848 78 L CB 1.562 42.685 42.059 -1.561 0.000 1.225 78 L HN 0.642 nan 8.230 nan 0.000 0.410 79 Q N 5.020 124.644 119.800 -0.293 0.000 2.322 79 Q HA 0.605 4.945 4.340 -0.000 0.000 0.256 79 Q C -1.426 174.319 176.000 -0.424 0.000 0.960 79 Q CA 0.222 55.851 55.803 -0.290 0.000 0.934 79 Q CB 1.128 29.768 28.738 -0.163 0.000 1.200 79 Q HN 0.688 nan 8.270 nan 0.000 0.435 80 M N 4.040 123.298 119.600 -0.569 0.000 2.114 80 M HA 0.437 4.917 4.480 -0.000 0.000 0.332 80 M C -0.692 175.431 176.300 -0.295 0.000 1.014 80 M CA -0.449 54.366 55.300 -0.807 0.000 0.956 80 M CB 1.342 33.216 32.600 -1.210 0.000 1.551 80 M HN 0.391 nan 8.290 nan 0.000 0.427 81 N N 6.278 124.964 118.700 -0.023 0.000 2.936 81 N HA 0.585 5.325 4.740 -0.000 0.000 0.243 81 N C -1.391 174.170 175.510 0.086 0.000 1.149 81 N CA 0.016 53.075 53.050 0.015 0.000 0.914 81 N CB 0.895 39.389 38.487 0.012 0.000 1.179 81 N HN 0.603 nan 8.380 nan 0.000 0.502 82 L N 0.899 122.162 121.223 0.066 0.000 2.518 82 L HA 0.602 4.942 4.340 -0.000 0.000 0.257 82 L C -0.290 176.624 176.870 0.072 0.000 0.980 82 L CA -1.016 53.880 54.840 0.093 0.000 0.837 82 L CB 2.562 44.656 42.059 0.058 0.000 1.410 82 L HN 0.305 nan 8.230 nan 0.000 0.410 83 R N 0.489 121.042 120.500 0.088 0.000 2.817 83 R HA 0.793 5.133 4.340 -0.000 0.000 0.268 83 R C 0.351 176.703 176.300 0.087 0.000 1.027 83 R CA -0.239 55.903 56.100 0.071 0.000 0.928 83 R CB 1.569 31.900 30.300 0.052 0.000 1.228 83 R HN 0.534 nan 8.270 nan 0.000 0.469 84 A N 0.863 123.730 122.820 0.078 0.000 1.915 84 A HA -0.333 3.987 4.320 -0.000 0.000 0.220 84 A C 1.908 179.551 177.584 0.098 0.000 1.198 84 A CA 2.297 54.387 52.037 0.090 0.000 0.647 84 A CB -1.028 18.018 19.000 0.077 0.000 0.825 84 A HN 0.965 nan 8.150 nan 0.000 0.456 85 E N -0.528 119.722 120.200 0.084 0.000 2.333 85 E HA -0.244 4.106 4.350 -0.000 0.000 0.200 85 E C 0.529 177.198 176.600 0.114 0.000 1.010 85 E CA 1.357 57.806 56.400 0.082 0.000 0.841 85 E CB -0.237 29.497 29.700 0.056 0.000 0.757 85 E HN 0.601 nan 8.360 nan 0.000 0.508 86 D N 0.442 120.935 120.400 0.155 0.000 2.340 86 D HA 0.021 4.661 4.640 -0.000 0.000 0.220 86 D C -0.076 176.394 176.300 0.283 0.000 1.039 86 D CA 0.211 54.366 54.000 0.258 0.000 0.866 86 D CB 0.268 41.255 40.800 0.312 0.000 0.913 86 D HN -0.026 nan 8.370 nan 0.000 0.523 87 S N 0.718 116.531 115.700 0.189 0.000 2.498 87 S HA 0.450 4.920 4.470 -0.000 0.000 0.281 87 S C 0.324 175.021 174.600 0.162 0.000 1.265 87 S CA -0.246 58.058 58.200 0.174 0.000 1.071 87 S CB 1.016 64.294 63.200 0.130 0.000 0.894 87 S HN 0.354 nan 8.310 nan 0.000 0.491 88 A N 3.235 126.174 122.820 0.198 0.000 2.490 88 A HA 0.614 4.934 4.320 -0.000 0.000 0.292 88 A C -0.622 177.010 177.584 0.079 0.000 1.047 88 A CA -0.943 51.134 52.037 0.066 0.000 0.632 88 A CB 0.482 19.416 19.000 -0.110 0.000 1.323 88 A HN 0.489 nan 8.150 nan 0.000 0.448 89 T N 1.393 115.914 114.554 -0.055 0.000 2.771 89 T HA 0.559 4.909 4.350 -0.000 0.000 0.291 89 T C -1.278 173.280 174.700 -0.237 0.000 0.954 89 T CA 0.641 62.677 62.100 -0.108 0.000 1.045 89 T CB -0.145 68.591 68.868 -0.219 0.000 0.917 89 T HN 0.323 nan 8.240 nan 0.000 0.484 90 Y N 2.519 122.750 120.300 -0.115 0.000 2.331 90 Y HA 0.440 4.990 4.550 0.000 0.000 0.338 90 Y C -0.359 175.609 175.900 0.114 0.000 0.976 90 Y CA -1.048 57.099 58.100 0.079 0.000 1.137 90 Y CB 0.723 39.245 38.460 0.103 0.000 1.172 90 Y HN 0.567 nan 8.280 nan 0.000 0.478 91 Y N 1.638 122.212 120.300 0.457 0.000 2.360 91 Y HA 0.415 4.965 4.550 -0.000 0.000 0.337 91 Y C 0.094 176.071 175.900 0.128 0.000 1.039 91 Y CA -1.049 57.258 58.100 0.345 0.000 1.109 91 Y CB 1.358 40.077 38.460 0.432 0.000 1.201 91 Y HN 0.611 nan 8.280 nan 0.000 0.458 92 c N 4.585 123.178 118.600 -0.011 0.000 2.369 92 c HA 0.826 5.396 4.570 -0.000 0.000 0.358 92 c C -0.465 173.433 174.090 -0.321 0.000 1.274 92 c CA -0.454 55.519 56.329 -0.594 0.000 1.935 92 c CB -0.535 41.669 42.510 -0.511 0.000 2.431 92 c HN 0.714 nan 8.230 nan 0.000 0.545 93 V N 7.151 126.802 119.914 -0.439 0.000 2.760 93 V HA 0.554 4.674 4.120 -0.000 0.000 0.309 93 V C -0.357 175.538 176.094 -0.332 0.000 1.077 93 V CA -0.663 61.329 62.300 -0.514 0.000 0.910 93 V CB 1.870 33.103 31.823 -0.983 0.000 1.008 93 V HN 0.965 nan 8.190 nan 0.000 0.424 94 R N 4.105 124.428 120.500 -0.294 0.000 2.298 94 R HA 0.280 4.620 4.340 -0.000 0.000 0.310 94 R C -0.205 176.000 176.300 -0.159 0.000 1.068 94 R CA -0.129 55.819 56.100 -0.253 0.000 0.957 94 R CB 0.841 30.833 30.300 -0.513 0.000 1.003 94 R HN 0.914 nan 8.270 nan 0.000 0.454 95 D N 1.440 121.834 120.400 -0.010 0.000 2.733 95 D HA 0.023 4.663 4.640 -0.000 0.000 0.239 95 D C -0.259 176.099 176.300 0.097 0.000 1.225 95 D CA 0.203 54.230 54.000 0.045 0.000 1.168 95 D CB 0.302 41.192 40.800 0.149 0.000 1.110 95 D HN 0.584 nan 8.370 nan 0.000 0.440 96 S N -0.220 115.368 115.700 -0.186 0.000 2.553 96 S HA -0.162 4.308 4.470 -0.000 0.000 0.293 96 S C 1.281 175.858 174.600 -0.039 0.000 1.296 96 S CA -0.163 57.984 58.200 -0.088 0.000 1.046 96 S CB -0.103 63.060 63.200 -0.061 0.000 0.810 96 S HN 0.424 nan 8.310 nan 0.000 0.505 97 F N 2.672 122.536 119.950 -0.144 0.000 2.186 97 F HA 0.161 4.688 4.527 -0.000 0.000 0.299 97 F C 2.176 177.925 175.800 -0.086 0.000 1.090 97 F CA 1.467 59.395 58.000 -0.120 0.000 1.307 97 F CB -0.618 38.332 39.000 -0.083 0.000 1.019 97 F HN 0.767 nan 8.300 nan 0.000 0.489 98 G N -1.279 107.485 108.800 -0.060 0.000 2.777 98 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.211 98 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.211 98 G C 1.381 176.196 174.900 -0.142 0.000 1.149 98 G CA 0.597 45.602 45.100 -0.158 0.000 0.785 98 G HN 0.408 nan 8.290 nan 0.000 0.536 99 S N -0.270 115.364 115.700 -0.109 0.000 2.326 99 S HA 0.421 4.891 4.470 -0.000 0.000 0.177 99 S C -0.066 174.478 174.600 -0.093 0.000 1.249 99 S CA 0.483 58.631 58.200 -0.086 0.000 1.797 99 S CB -0.050 63.109 63.200 -0.068 0.000 0.744 99 S HN 0.420 nan 8.310 nan 0.000 0.375 100 Y N -2.196 118.073 120.300 -0.051 0.000 2.623 100 Y HA 0.187 4.737 4.550 0.000 0.000 0.368 100 Y C -1.879 174.011 175.900 -0.017 0.000 1.363 100 Y CA -0.519 57.580 58.100 -0.002 0.000 1.821 100 Y CB -0.544 37.814 38.460 -0.171 0.000 1.374 100 Y HN 0.565 nan 8.280 nan 0.000 0.573 101 W N 1.974 123.287 121.300 0.022 0.000 2.936 101 W HA 0.731 5.391 4.660 -0.000 0.000 0.338 101 W C 0.432 177.001 176.519 0.083 0.000 1.121 101 W CA -0.849 56.500 57.345 0.007 0.000 1.209 101 W CB 1.751 31.139 29.460 -0.119 0.000 1.420 101 W HN 0.755 nan 8.180 nan 0.000 0.516 102 G N 0.577 109.588 108.800 0.351 0.000 2.588 102 G HA2 0.195 4.155 3.960 -0.000 0.000 0.278 102 G HA3 0.195 4.155 3.960 -0.000 0.000 0.278 102 G C 0.240 175.380 174.900 0.401 0.000 1.307 102 G CA -0.194 45.081 45.100 0.292 0.000 1.016 102 G HN 0.462 nan 8.290 nan 0.000 0.503 103 Q N -0.961 119.005 119.800 0.278 0.000 2.378 103 Q HA 0.304 4.644 4.340 -0.000 0.000 0.205 103 Q C 1.212 177.355 176.000 0.237 0.000 0.954 103 Q CA 1.183 57.144 55.803 0.263 0.000 0.901 103 Q CB -0.297 28.524 28.738 0.139 0.000 0.981 103 Q HN 1.369 nan 8.270 nan 0.000 0.483 104 G N -0.979 107.915 108.800 0.156 0.000 2.712 104 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.686 104 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.686 104 G C -0.726 174.143 174.900 -0.051 0.000 1.321 104 G CA -0.353 44.662 45.100 -0.142 0.000 0.813 104 G HN 0.121 nan 8.290 nan 0.000 0.599 105 T N 0.582 115.131 114.554 -0.009 0.000 2.881 105 T HA 0.644 4.994 4.350 -0.000 0.000 0.290 105 T C 0.239 174.961 174.700 0.037 0.000 1.000 105 T CA 0.187 62.300 62.100 0.022 0.000 0.978 105 T CB 1.775 70.676 68.868 0.055 0.000 0.997 105 T HN 1.137 nan 8.240 nan 0.000 0.443 106 S N 1.941 117.642 115.700 0.002 0.000 2.545 106 S HA 0.600 5.070 4.470 -0.000 0.000 0.275 106 S C -0.384 174.227 174.600 0.018 0.000 1.299 106 S CA -0.464 57.748 58.200 0.020 0.000 1.048 106 S CB 0.250 63.435 63.200 -0.025 0.000 0.938 106 S HN 0.496 nan 8.310 nan 0.000 0.496 107 V N 4.452 124.412 119.914 0.077 0.000 2.588 107 V HA 0.514 4.634 4.120 -0.000 0.000 0.304 107 V C -0.292 175.834 176.094 0.054 0.000 1.042 107 V CA -0.608 61.703 62.300 0.020 0.000 0.877 107 V CB 2.294 34.081 31.823 -0.059 0.000 0.996 107 V HN 0.946 nan 8.190 nan 0.000 0.425 108 T N 3.995 118.556 114.554 0.012 0.000 2.841 108 T HA 0.529 4.879 4.350 -0.000 0.000 0.285 108 T C -0.601 174.140 174.700 0.069 0.000 0.991 108 T CA -0.368 61.755 62.100 0.038 0.000 0.966 108 T CB 1.628 70.471 68.868 -0.041 0.000 0.962 108 T HN 0.326 nan 8.240 nan 0.000 0.438 109 V N 3.372 123.348 119.914 0.104 0.000 2.328 109 V HA 0.787 4.907 4.120 -0.000 0.000 0.278 109 V C 0.095 176.273 176.094 0.141 0.000 1.021 109 V CA -0.336 62.025 62.300 0.102 0.000 0.838 109 V CB 1.049 32.926 31.823 0.090 0.000 0.999 109 V HN 0.929 nan 8.190 nan 0.000 0.447 110 S N 3.058 118.853 115.700 0.158 0.000 2.567 110 S HA 0.395 4.865 4.470 -0.000 0.000 0.270 110 S C 0.465 175.137 174.600 0.119 0.000 1.152 110 S CA -0.161 58.144 58.200 0.175 0.000 0.835 110 S CB 2.250 65.664 63.200 0.357 0.000 1.115 110 S HN 0.504 nan 8.310 nan 0.000 0.459 111 S N 1.214 116.947 115.700 0.054 0.000 2.548 111 S HA 0.401 4.871 4.470 -0.000 0.000 0.215 111 S C 0.826 175.412 174.600 -0.024 0.000 0.976 111 S CA 0.296 58.507 58.200 0.018 0.000 0.908 111 S CB -0.067 63.131 63.200 -0.003 0.000 0.781 111 S HN 0.953 nan 8.310 nan 0.000 0.519 112 A N 2.157 124.922 122.820 -0.091 0.000 2.406 112 A HA 0.387 4.707 4.320 -0.000 0.000 0.243 112 A C 0.306 177.828 177.584 -0.104 0.000 1.082 112 A CA -0.106 51.767 52.037 -0.273 0.000 0.786 112 A CB 0.302 18.807 19.000 -0.826 0.000 1.029 112 A HN 0.067 nan 8.150 nan 0.000 0.495 113 K N 1.383 121.724 120.400 -0.098 0.000 2.205 113 K HA 0.274 4.594 4.320 -0.000 0.000 0.279 113 K C -0.006 176.717 176.600 0.205 0.000 1.027 113 K CA -0.025 56.294 56.287 0.053 0.000 0.932 113 K CB 0.808 33.321 32.500 0.021 0.000 1.032 113 K HN 0.703 nan 8.250 nan 0.000 0.466 114 T N 2.673 117.382 114.554 0.259 0.000 2.871 114 T HA 0.081 4.431 4.350 -0.000 0.000 0.296 114 T C -0.007 174.854 174.700 0.268 0.000 0.998 114 T CA 0.520 62.812 62.100 0.321 0.000 1.162 114 T CB 0.084 69.068 68.868 0.194 0.000 0.947 114 T HN 0.357 nan 8.240 nan 0.000 0.536 115 T N 6.745 121.507 114.554 0.345 0.000 2.879 115 T HA 0.443 4.793 4.350 -0.000 0.000 0.290 115 T C -2.536 172.303 174.700 0.231 0.000 0.993 115 T CA -1.225 61.016 62.100 0.236 0.000 0.975 115 T CB 1.971 70.951 68.868 0.187 0.000 0.981 115 T HN 0.333 nan 8.240 nan 0.000 0.439 116 P HA 0.310 nan 4.420 nan 0.000 0.274 116 P C -2.718 174.581 177.300 -0.000 0.000 1.231 116 P CA -1.481 61.673 63.100 0.090 0.000 0.790 116 P CB 0.127 31.880 31.700 0.088 0.000 0.951 117 P HA 0.195 nan 4.420 nan 0.000 0.278 117 P C -0.640 176.591 177.300 -0.115 0.000 1.258 117 P CA -0.369 62.684 63.100 -0.077 0.000 0.811 117 P CB 0.798 32.355 31.700 -0.238 0.000 1.063 118 S N -0.085 115.515 115.700 -0.165 0.000 2.454 118 S HA 0.417 4.887 4.470 -0.000 0.000 0.306 118 S C -0.296 173.960 174.600 -0.574 0.000 1.100 118 S CA -0.590 57.385 58.200 -0.376 0.000 1.087 118 S CB 0.896 63.846 63.200 -0.417 0.000 1.019 118 S HN 0.191 nan 8.310 nan 0.000 0.480 119 V N 4.517 124.104 119.914 -0.544 0.000 2.384 119 V HA 0.423 4.543 4.120 -0.000 0.000 0.287 119 V C -1.444 174.418 176.094 -0.387 0.000 1.020 119 V CA -0.649 61.413 62.300 -0.398 0.000 0.850 119 V CB 0.488 32.175 31.823 -0.226 0.000 0.987 119 V HN 0.785 nan 8.190 nan 0.000 0.436 120 Y N 6.341 126.651 120.300 0.016 0.000 2.335 120 Y HA 0.514 5.064 4.550 -0.000 0.000 0.338 120 Y C -2.159 173.765 175.900 0.039 0.000 0.977 120 Y CA -3.372 54.745 58.100 0.029 0.000 1.114 120 Y CB 1.798 40.281 38.460 0.038 0.000 1.182 120 Y HN 0.421 nan 8.280 nan 0.000 0.463 121 P HA 0.218 nan 4.420 nan 0.000 0.281 121 P C -0.944 176.443 177.300 0.144 0.000 1.252 121 P CA -0.079 63.112 63.100 0.151 0.000 0.778 121 P CB 1.364 33.144 31.700 0.134 0.000 0.895 122 L N 2.989 124.292 121.223 0.133 0.000 2.301 122 L HA 0.615 4.955 4.340 -0.000 0.000 0.278 122 L C 0.594 177.477 176.870 0.023 0.000 1.022 122 L CA -0.701 54.191 54.840 0.087 0.000 0.854 122 L CB 1.303 43.419 42.059 0.095 0.000 1.226 122 L HN 0.372 nan 8.230 nan 0.000 0.429 123 A N 4.938 127.775 122.820 0.029 0.000 2.311 123 A HA 0.903 5.223 4.320 -0.000 0.000 0.334 123 A C -2.538 175.061 177.584 0.025 0.000 1.139 123 A CA -1.730 50.301 52.037 -0.010 0.000 0.830 123 A CB 0.817 19.903 19.000 0.142 0.000 1.234 123 A HN 0.394 nan 8.150 nan 0.000 0.483 124 P HA 0.253 nan 4.420 nan 0.000 0.269 124 P C 0.515 177.866 177.300 0.086 0.000 1.209 124 P CA 0.376 63.511 63.100 0.059 0.000 0.776 124 P CB 0.588 32.345 31.700 0.096 0.000 0.876 125 G N 0.695 109.531 108.800 0.059 0.000 2.651 125 G HA2 0.115 4.075 3.960 -0.000 0.000 0.260 125 G HA3 0.115 4.075 3.960 -0.000 0.000 0.260 125 G C -0.094 174.843 174.900 0.063 0.000 1.216 125 G CA -0.459 44.674 45.100 0.054 0.000 0.913 125 G HN 0.404 nan 8.290 nan 0.000 0.535 126 S N 0.278 116.009 115.700 0.052 0.000 3.944 126 S HA 0.429 4.899 4.470 -0.000 0.000 0.215 126 S C 0.379 175.002 174.600 0.040 0.000 1.220 126 S CA 0.489 58.718 58.200 0.048 0.000 0.950 126 S CB -0.471 62.751 63.200 0.037 0.000 1.615 126 S HN 1.175 nan 8.310 nan 0.000 0.466 127 A N 1.053 123.900 122.820 0.046 0.000 2.562 127 A HA 0.685 5.005 4.320 -0.000 0.000 0.297 127 A C 0.600 178.210 177.584 0.043 0.000 1.100 127 A CA -0.219 51.840 52.037 0.037 0.000 0.914 127 A CB -0.104 18.913 19.000 0.028 0.000 1.490 127 A HN 0.518 nan 8.150 nan 0.000 0.391 128 A N 1.256 124.102 122.820 0.045 0.000 1.832 128 A HA 0.345 4.665 4.320 -0.000 0.000 0.214 128 A C 1.111 178.718 177.584 0.038 0.000 1.200 128 A CA 2.318 54.385 52.037 0.050 0.000 0.610 128 A CB -0.507 18.521 19.000 0.047 0.000 0.842 128 A HN 1.575 nan 8.150 nan 0.000 0.444 129 Q N -3.237 116.581 119.800 0.029 0.000 0.444 129 Q HA -0.118 4.222 4.340 -0.000 0.000 0.284 129 Q C -0.013 176.001 176.000 0.022 0.000 1.086 129 Q CA 1.213 57.029 55.803 0.022 0.000 0.320 129 Q CB -1.486 27.264 28.738 0.020 0.000 5.501 129 Q HN 0.526 nan 8.270 nan 0.000 0.312 130 T N 2.754 117.319 114.554 0.018 0.000 2.571 130 T HA 0.024 4.374 4.350 -0.000 0.000 0.239 130 T C 0.395 175.108 174.700 0.021 0.000 1.092 130 T CA 0.532 62.642 62.100 0.017 0.000 1.546 130 T CB -1.153 67.723 68.868 0.013 0.000 1.090 130 T HN 0.399 nan 8.240 nan 0.000 0.510 131 N N 1.850 120.565 118.700 0.024 0.000 2.347 131 N HA 0.361 5.101 4.740 -0.000 0.000 0.253 131 N C 0.837 176.362 175.510 0.026 0.000 1.274 131 N CA -0.388 52.681 53.050 0.031 0.000 0.941 131 N CB 1.238 39.747 38.487 0.036 0.000 1.200 131 N HN 0.506 nan 8.380 nan 0.000 0.514 132 S N -2.098 113.620 115.700 0.031 0.000 7.290 132 S HA -0.059 4.411 4.470 -0.000 0.000 0.044 132 S C -1.318 173.300 174.600 0.029 0.000 1.493 132 S CA -0.220 57.995 58.200 0.025 0.000 1.012 132 S CB -0.583 62.628 63.200 0.018 0.000 0.992 132 S HN 0.455 nan 8.310 nan 0.000 0.536 133 M N 2.613 122.228 119.600 0.025 0.000 2.528 133 M HA 0.702 5.182 4.480 -0.000 0.000 0.321 133 M C -0.819 175.496 176.300 0.024 0.000 1.153 133 M CA -0.579 54.732 55.300 0.020 0.000 0.951 133 M CB 1.415 34.018 32.600 0.004 0.000 1.705 133 M HN 0.304 nan 8.290 nan 0.000 0.451 134 V N 1.095 121.020 119.914 0.018 0.000 2.656 134 V HA 0.626 4.746 4.120 -0.000 0.000 0.307 134 V C -0.150 175.892 176.094 -0.088 0.000 1.051 134 V CA -0.654 61.649 62.300 0.005 0.000 0.893 134 V CB 2.137 34.016 31.823 0.093 0.000 0.999 134 V HN 0.887 nan 8.190 nan 0.000 0.426 135 T N 6.025 120.512 114.554 -0.111 0.000 2.797 135 T HA 0.717 5.067 4.350 -0.000 0.000 0.279 135 T C -0.702 173.856 174.700 -0.238 0.000 0.991 135 T CA -0.384 61.619 62.100 -0.162 0.000 0.979 135 T CB 1.019 69.838 68.868 -0.082 0.000 0.943 135 T HN 0.267 nan 8.240 nan 0.000 0.444 136 L N 1.641 122.657 121.223 -0.345 0.000 2.257 136 L HA 0.986 5.326 4.340 -0.000 0.000 0.257 136 L C 0.598 177.342 176.870 -0.210 0.000 1.033 136 L CA -0.724 53.904 54.840 -0.353 0.000 0.835 136 L CB 1.456 43.176 42.059 -0.565 0.000 1.398 136 L HN 0.867 nan 8.230 nan 0.000 0.429 137 G N -0.745 108.078 108.800 0.038 0.000 2.600 137 G HA2 0.576 4.536 3.960 -0.000 0.000 0.293 137 G HA3 0.576 4.536 3.960 -0.000 0.000 0.293 137 G C -1.733 173.426 174.900 0.431 0.000 1.408 137 G CA -0.253 45.031 45.100 0.306 0.000 0.782 137 G HN 0.926 nan 8.290 nan 0.000 0.482 138 c N -0.412 118.427 118.600 0.397 0.000 2.782 138 c HA 0.806 5.376 4.570 -0.000 0.000 0.328 138 c C -0.996 173.196 174.090 0.170 0.000 1.145 138 c CA -1.038 55.411 56.329 0.201 0.000 1.358 138 c CB 0.555 43.072 42.510 0.012 0.000 1.841 138 c HN 1.023 nan 8.230 nan 0.000 0.477 139 L N 4.710 126.036 121.223 0.173 0.000 2.264 139 L HA 0.760 5.100 4.340 -0.000 0.000 0.289 139 L C -0.448 176.496 176.870 0.123 0.000 1.044 139 L CA -0.099 54.856 54.840 0.191 0.000 0.807 139 L CB 1.455 43.673 42.059 0.265 0.000 1.192 139 L HN 0.728 nan 8.230 nan 0.000 0.425 140 V N 5.902 125.885 119.914 0.115 0.000 2.334 140 V HA 0.504 4.624 4.120 -0.000 0.000 0.281 140 V C -0.048 176.171 176.094 0.208 0.000 1.016 140 V CA -0.664 61.672 62.300 0.060 0.000 0.832 140 V CB 1.042 32.862 31.823 -0.005 0.000 0.999 140 V HN 0.785 nan 8.190 nan 0.000 0.439 141 K N 2.949 123.437 120.400 0.147 0.000 2.385 141 K HA 0.660 4.980 4.320 -0.000 0.000 0.248 141 K C 0.677 177.377 176.600 0.167 0.000 0.955 141 K CA 0.027 56.431 56.287 0.195 0.000 0.816 141 K CB 1.908 34.549 32.500 0.234 0.000 1.250 141 K HN 0.899 nan 8.250 nan 0.000 0.434 142 G N 2.592 111.453 108.800 0.101 0.000 2.272 142 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.280 142 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.280 142 G C -0.740 174.214 174.900 0.089 0.000 1.067 142 G CA 1.099 46.232 45.100 0.055 0.000 0.902 142 G HN 0.602 nan 8.290 nan 0.000 0.500 143 Y N -2.327 118.004 120.300 0.052 0.000 2.587 143 Y HA 0.886 5.436 4.550 -0.000 0.000 0.337 143 Y C -0.441 175.615 175.900 0.260 0.000 1.065 143 Y CA -3.093 55.010 58.100 0.005 0.000 1.126 143 Y CB 1.507 39.776 38.460 -0.318 0.000 1.279 143 Y HN 0.450 nan 8.280 nan 0.000 0.489 144 F N 2.907 123.029 119.950 0.288 0.000 2.654 144 F HA 0.596 5.123 4.527 -0.000 0.000 0.314 144 F C -3.048 173.028 175.800 0.460 0.000 1.116 144 F CA -1.969 56.245 58.000 0.356 0.000 1.017 144 F CB 2.301 41.395 39.000 0.155 0.000 1.285 144 F HN 0.467 nan 8.300 nan 0.000 0.448 145 P HA 0.241 nan 4.420 nan 0.000 0.310 145 P C -0.974 176.302 177.300 -0.041 0.000 1.309 145 P CA -0.243 62.308 63.100 -0.915 0.000 0.769 145 P CB 1.244 32.360 31.700 -0.975 0.000 1.327 146 E N 0.166 120.240 120.200 -0.208 0.000 2.371 146 E HA 0.262 4.612 4.350 -0.000 0.000 0.257 146 E C -1.785 174.761 176.600 -0.089 0.000 1.134 146 E CA -1.130 55.174 56.400 -0.160 0.000 0.919 146 E CB 0.061 29.470 29.700 -0.484 0.000 1.025 146 E HN 0.427 nan 8.360 nan 0.000 0.438 147 P HA 0.356 nan 4.420 nan 0.000 0.288 147 P C -0.940 176.351 177.300 -0.015 0.000 1.297 147 P CA -0.590 62.488 63.100 -0.038 0.000 0.864 147 P CB 1.486 33.150 31.700 -0.060 0.000 1.237 148 V N -0.192 119.657 119.914 -0.109 0.000 2.735 148 V HA 0.401 4.521 4.120 -0.000 0.000 0.310 148 V C -0.070 175.938 176.094 -0.144 0.000 1.061 148 V CA -0.263 61.902 62.300 -0.224 0.000 0.913 148 V CB 2.178 33.645 31.823 -0.594 0.000 1.005 148 V HN 0.586 nan 8.190 nan 0.000 0.428 149 T N 4.099 118.575 114.554 -0.129 0.000 2.779 149 T HA 0.623 4.973 4.350 -0.000 0.000 0.280 149 T C -0.696 173.926 174.700 -0.131 0.000 0.987 149 T CA -0.253 61.785 62.100 -0.102 0.000 0.966 149 T CB 1.357 70.178 68.868 -0.078 0.000 0.933 149 T HN 0.368 nan 8.240 nan 0.000 0.442 150 V N 4.475 124.316 119.914 -0.121 0.000 2.487 150 V HA 0.720 4.840 4.120 -0.000 0.000 0.298 150 V C 0.370 176.363 176.094 -0.168 0.000 1.028 150 V CA -0.804 61.388 62.300 -0.181 0.000 0.860 150 V CB 1.736 33.462 31.823 -0.163 0.000 0.991 150 V HN 1.095 nan 8.190 nan 0.000 0.427 151 T N -0.292 114.110 114.554 -0.253 0.000 2.887 151 T HA 0.623 4.973 4.350 -0.000 0.000 0.292 151 T C -0.197 174.293 174.700 -0.350 0.000 1.087 151 T CA -0.497 61.510 62.100 -0.155 0.000 1.009 151 T CB 2.177 71.003 68.868 -0.070 0.000 1.203 151 T HN 0.439 nan 8.240 nan 0.000 0.518 152 W N 0.209 121.487 121.300 -0.036 0.000 3.695 152 W HA 0.401 5.061 4.660 -0.000 0.000 0.238 152 W C 1.095 177.605 176.519 -0.016 0.000 1.486 152 W CA -0.130 57.197 57.345 -0.030 0.000 2.366 152 W CB 0.053 29.489 29.460 -0.040 0.000 1.392 152 W HN 0.447 nan 8.180 nan 0.000 0.556 153 N N 1.256 120.099 118.700 0.238 0.000 3.331 153 N HA 0.106 4.846 4.740 -0.000 0.000 0.303 153 N C -0.418 175.136 175.510 0.073 0.000 1.326 153 N CA 0.413 53.542 53.050 0.132 0.000 1.207 153 N CB 0.303 38.867 38.487 0.129 0.000 1.477 153 N HN 0.076 nan 8.380 nan 0.000 0.541 154 S N -0.767 114.955 115.700 0.038 0.000 3.490 154 S HA -0.193 4.277 4.470 -0.000 0.000 0.301 154 S C 1.204 175.818 174.600 0.023 0.000 1.233 154 S CA 1.042 59.248 58.200 0.012 0.000 0.914 154 S CB -1.405 61.802 63.200 0.011 0.000 1.047 154 S HN 0.821 nan 8.310 nan 0.000 0.602 155 G N -0.754 108.074 108.800 0.048 0.000 2.238 155 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.217 155 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.217 155 G C 0.874 175.805 174.900 0.052 0.000 0.996 155 G CA 0.625 45.753 45.100 0.047 0.000 0.632 155 G HN 0.858 nan 8.290 nan 0.000 0.503 156 S N -0.009 115.724 115.700 0.056 0.000 2.374 156 S HA -0.062 4.408 4.470 -0.000 0.000 0.227 156 S C 1.778 176.406 174.600 0.046 0.000 1.037 156 S CA 1.512 59.740 58.200 0.047 0.000 1.024 156 S CB -0.153 63.078 63.200 0.052 0.000 0.861 156 S HN 0.338 nan 8.310 nan 0.000 0.456 157 L N 2.250 123.519 121.223 0.076 0.000 2.660 157 L HA 0.237 4.577 4.340 -0.000 0.000 0.238 157 L C 0.618 177.493 176.870 0.008 0.000 1.161 157 L CA 0.193 55.060 54.840 0.045 0.000 0.937 157 L CB -1.298 40.807 42.059 0.076 0.000 1.122 157 L HN 0.040 nan 8.230 nan 0.000 0.435 158 S N -0.072 115.639 115.700 0.018 0.000 2.553 158 S HA 0.233 4.703 4.470 -0.000 0.000 0.271 158 S C 0.542 175.108 174.600 -0.057 0.000 1.362 158 S CA 0.361 58.554 58.200 -0.012 0.000 1.010 158 S CB 0.108 63.304 63.200 -0.007 0.000 0.865 158 S HN 0.667 nan 8.310 nan 0.000 0.543 159 S N 0.173 115.817 115.700 -0.093 0.000 3.152 159 S HA 0.124 4.594 4.470 -0.000 0.000 0.857 159 S C 0.790 175.292 174.600 -0.163 0.000 1.044 159 S CA 0.422 58.551 58.200 -0.118 0.000 1.231 159 S CB -1.679 61.479 63.200 -0.071 0.000 0.871 159 S HN 2.659 nan 8.310 nan 0.000 0.252 160 G N 1.073 109.741 108.800 -0.220 0.000 2.179 160 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.260 160 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.260 160 G C 0.259 174.945 174.900 -0.358 0.000 0.977 160 G CA 0.192 45.154 45.100 -0.229 0.000 0.641 160 G HN 1.935 nan 8.290 nan 0.000 0.533 161 V N 2.228 121.884 119.914 -0.431 0.000 2.435 161 V HA 0.660 4.780 4.120 -0.000 0.000 0.290 161 V C -0.226 175.516 176.094 -0.587 0.000 1.030 161 V CA -0.886 61.173 62.300 -0.402 0.000 0.881 161 V CB 1.703 33.429 31.823 -0.162 0.000 0.983 161 V HN 0.343 nan 8.190 nan 0.000 0.445 162 H N 2.127 121.100 119.070 -0.162 0.000 2.744 162 H HA 0.431 4.987 4.556 -0.000 0.000 0.339 162 H C -0.724 174.344 175.328 -0.433 0.000 1.004 162 H CA -0.412 55.444 56.048 -0.320 0.000 1.257 162 H CB 2.162 31.680 29.762 -0.406 0.000 1.552 162 H HN 0.528 nan 8.280 nan 0.000 0.522 163 T N 4.924 119.306 114.554 -0.286 0.000 2.791 163 T HA 0.294 4.644 4.350 -0.000 0.000 0.288 163 T C 0.198 174.725 174.700 -0.288 0.000 0.999 163 T CA -0.580 61.396 62.100 -0.207 0.000 0.952 163 T CB 0.109 68.960 68.868 -0.027 0.000 0.938 163 T HN 0.163 nan 8.240 nan 0.000 0.444 164 F N 3.496 123.515 119.950 0.115 0.000 2.459 164 F HA 0.364 4.891 4.527 -0.000 0.000 0.346 164 F C -1.688 174.162 175.800 0.083 0.000 1.128 164 F CA -2.334 55.721 58.000 0.091 0.000 1.268 164 F CB -0.247 38.803 39.000 0.084 0.000 1.161 164 F HN 0.317 nan 8.300 nan 0.000 0.583 165 P HA 0.154 nan 4.420 nan 0.000 0.268 165 P C -0.816 176.591 177.300 0.179 0.000 1.204 165 P CA -0.180 63.016 63.100 0.161 0.000 0.768 165 P CB 0.487 32.270 31.700 0.138 0.000 0.842 166 A N 3.131 126.038 122.820 0.145 0.000 2.425 166 A HA 0.319 4.639 4.320 -0.000 0.000 0.242 166 A C -0.166 177.555 177.584 0.229 0.000 1.077 166 A CA 0.000 52.147 52.037 0.184 0.000 0.781 166 A CB 0.087 19.144 19.000 0.095 0.000 1.020 166 A HN 0.391 nan 8.150 nan 0.000 0.494 167 V N 2.959 123.027 119.914 0.257 0.000 2.448 167 V HA 0.307 4.427 4.120 -0.000 0.000 0.295 167 V C -0.414 175.795 176.094 0.191 0.000 1.025 167 V CA -0.514 61.909 62.300 0.206 0.000 0.859 167 V CB 1.342 33.231 31.823 0.110 0.000 0.988 167 V HN 0.797 nan 8.190 nan 0.000 0.431 168 L N 5.753 127.029 121.223 0.088 0.000 2.278 168 L HA 0.440 4.780 4.340 -0.000 0.000 0.287 168 L C -0.039 176.705 176.870 -0.210 0.000 1.072 168 L CA 0.664 55.291 54.840 -0.355 0.000 0.819 168 L CB 0.677 42.445 42.059 -0.484 0.000 1.176 168 L HN 0.666 nan 8.230 nan 0.000 0.435 169 Q N 4.359 124.024 119.800 -0.225 0.000 2.341 169 Q HA 0.516 4.856 4.340 -0.000 0.000 0.268 169 Q C 0.232 176.137 176.000 -0.160 0.000 1.013 169 Q CA -0.311 55.409 55.803 -0.138 0.000 0.798 169 Q CB 1.632 30.320 28.738 -0.084 0.000 1.253 169 Q HN 1.031 nan 8.270 nan 0.000 0.457 170 S N 2.264 117.883 115.700 -0.135 0.000 4.156 170 S HA -0.194 4.276 4.470 -0.000 0.000 0.617 170 S C 0.198 174.678 174.600 -0.200 0.000 1.870 170 S CA 1.429 59.546 58.200 -0.137 0.000 4.248 170 S CB -0.781 62.346 63.200 -0.121 0.000 0.203 170 S HN 0.839 nan 8.310 nan 0.000 0.460 171 D N 1.714 121.964 120.400 -0.249 0.000 2.563 171 D HA 0.464 5.104 4.640 -0.000 0.000 0.237 171 D C -0.605 175.476 176.300 -0.365 0.000 1.282 171 D CA 0.196 53.961 54.000 -0.393 0.000 0.816 171 D CB 0.372 40.890 40.800 -0.470 0.000 1.066 171 D HN 0.237 nan 8.370 nan 0.000 0.501 172 L N 0.608 121.666 121.223 -0.275 0.000 2.408 172 L HA 0.411 4.751 4.340 -0.000 0.000 0.268 172 L C -0.912 175.755 176.870 -0.338 0.000 0.986 172 L CA -1.001 53.714 54.840 -0.207 0.000 0.820 172 L CB 1.803 43.795 42.059 -0.112 0.000 1.303 172 L HN -0.180 nan 8.230 nan 0.000 0.411 173 Y N 0.543 120.630 120.300 -0.354 0.000 2.376 173 Y HA 0.591 5.141 4.550 -0.000 0.000 0.325 173 Y C 0.394 175.982 175.900 -0.521 0.000 1.199 173 Y CA -0.336 57.444 58.100 -0.534 0.000 1.206 173 Y CB 2.138 40.035 38.460 -0.939 0.000 1.229 173 Y HN 0.398 nan 8.280 nan 0.000 0.480 174 T N 4.209 118.772 114.554 0.015 0.000 2.952 174 T HA 0.677 5.027 4.350 -0.000 0.000 0.305 174 T C -1.485 173.350 174.700 0.226 0.000 1.064 174 T CA -0.691 61.496 62.100 0.145 0.000 1.008 174 T CB 1.238 70.171 68.868 0.109 0.000 1.078 174 T HN 0.483 nan 8.240 nan 0.000 0.459 175 L N 0.010 121.403 121.223 0.283 0.000 2.502 175 L HA 1.049 5.389 4.340 -0.000 0.000 0.253 175 L C -0.554 176.460 176.870 0.240 0.000 1.070 175 L CA -0.950 54.045 54.840 0.258 0.000 0.871 175 L CB 1.519 43.737 42.059 0.265 0.000 1.487 175 L HN 0.690 nan 8.230 nan 0.000 0.408 176 S N -0.934 114.941 115.700 0.292 0.000 2.618 176 S HA 0.913 5.383 4.470 -0.000 0.000 0.277 176 S C -0.855 173.989 174.600 0.407 0.000 1.138 176 S CA -0.312 58.073 58.200 0.308 0.000 0.844 176 S CB 1.443 64.807 63.200 0.273 0.000 1.127 176 S HN 1.194 nan 8.310 nan 0.000 0.474 177 S N 0.487 116.415 115.700 0.381 0.000 2.540 177 S HA 0.811 5.281 4.470 -0.000 0.000 0.275 177 S C -0.992 173.887 174.600 0.466 0.000 1.123 177 S CA -0.361 58.075 58.200 0.393 0.000 0.907 177 S CB 1.365 64.796 63.200 0.385 0.000 1.081 177 S HN 1.483 nan 8.310 nan 0.000 0.476 178 S N 2.209 118.087 115.700 0.297 0.000 2.566 178 S HA 0.873 5.343 4.470 -0.000 0.000 0.298 178 S C -1.003 173.442 174.600 -0.259 0.000 1.083 178 S CA -0.748 57.506 58.200 0.090 0.000 0.978 178 S CB 1.586 64.900 63.200 0.190 0.000 1.073 178 S HN 1.001 nan 8.310 nan 0.000 0.491 179 V N 1.419 120.968 119.914 -0.609 0.000 2.841 179 V HA 0.753 4.873 4.120 -0.000 0.000 0.310 179 V C -1.157 174.647 176.094 -0.484 0.000 1.090 179 V CA -0.122 61.705 62.300 -0.788 0.000 0.930 179 V CB 2.339 33.198 31.823 -1.607 0.000 1.014 179 V HN 1.151 nan 8.190 nan 0.000 0.425 180 T N 5.768 120.132 114.554 -0.317 0.000 2.824 180 T HA 0.748 5.098 4.350 -0.000 0.000 0.282 180 T C -0.644 173.960 174.700 -0.160 0.000 0.993 180 T CA -0.331 61.653 62.100 -0.194 0.000 0.967 180 T CB 1.397 70.208 68.868 -0.095 0.000 0.960 180 T HN 1.180 nan 8.240 nan 0.000 0.441 181 V N 0.811 120.655 119.914 -0.116 0.000 3.159 181 V HA 0.835 4.955 4.120 -0.000 0.000 0.308 181 V C -2.973 173.120 176.094 -0.002 0.000 1.190 181 V CA -3.132 59.135 62.300 -0.055 0.000 1.037 181 V CB 2.079 33.878 31.823 -0.039 0.000 1.060 181 V HN 0.570 nan 8.190 nan 0.000 0.437 182 P HA 0.212 nan 4.420 nan 0.000 0.271 182 P C 0.642 177.984 177.300 0.070 0.000 1.216 182 P CA 0.168 63.289 63.100 0.034 0.000 0.776 182 P CB 1.310 33.026 31.700 0.026 0.000 0.881 183 S N 1.382 117.126 115.700 0.074 0.000 2.465 183 S HA -0.126 4.344 4.470 -0.000 0.000 0.241 183 S C 1.694 176.344 174.600 0.083 0.000 1.000 183 S CA 1.665 59.928 58.200 0.105 0.000 0.964 183 S CB -0.711 62.538 63.200 0.081 0.000 0.763 183 S HN 0.712 nan 8.310 nan 0.000 0.512 184 S N 0.121 115.854 115.700 0.056 0.000 2.603 184 S HA 0.076 4.546 4.470 -0.000 0.000 0.220 184 S C 1.353 175.978 174.600 0.043 0.000 0.967 184 S CA 0.418 58.639 58.200 0.035 0.000 0.920 184 S CB -0.203 63.011 63.200 0.024 0.000 0.773 184 S HN 0.380 nan 8.310 nan 0.000 0.529 185 T N -0.026 114.575 114.554 0.080 0.000 3.046 185 T HA 0.203 4.553 4.350 -0.000 0.000 0.242 185 T C -0.301 174.494 174.700 0.159 0.000 1.018 185 T CA 0.140 62.301 62.100 0.100 0.000 1.131 185 T CB -0.011 68.919 68.868 0.104 0.000 0.904 185 T HN 0.636 nan 8.240 nan 0.000 0.459 186 W N 3.351 124.651 121.300 0.001 0.000 2.702 186 W HA 0.455 5.115 4.660 -0.000 0.000 0.331 186 W C -2.330 174.194 176.519 0.008 0.000 1.049 186 W CA -2.283 55.067 57.345 0.008 0.000 1.230 186 W CB 1.718 31.180 29.460 0.004 0.000 1.408 186 W HN -0.184 nan 8.180 nan 0.000 0.492 187 P HA -0.044 nan 4.420 nan 0.000 0.255 187 P C 1.155 178.158 177.300 -0.495 0.000 1.248 187 P CA 0.887 63.180 63.100 -1.346 0.000 0.807 187 P CB 0.270 30.988 31.700 -1.636 0.000 1.150 188 S N -0.571 114.973 115.700 -0.260 0.000 2.387 188 S HA -0.151 4.319 4.470 -0.000 0.000 0.230 188 S C 0.838 175.396 174.600 -0.070 0.000 1.035 188 S CA 0.886 59.007 58.200 -0.132 0.000 1.014 188 S CB -0.733 62.423 63.200 -0.073 0.000 0.836 188 S HN 0.295 nan 8.310 nan 0.000 0.466 189 E N 0.462 120.650 120.200 -0.020 0.000 2.235 189 E HA 0.453 4.803 4.350 -0.000 0.000 0.265 189 E C -0.914 175.754 176.600 0.114 0.000 0.940 189 E CA -0.676 55.751 56.400 0.045 0.000 0.819 189 E CB 1.497 31.240 29.700 0.071 0.000 1.206 189 E HN 0.056 nan 8.360 nan 0.000 0.409 190 T N 1.023 115.653 114.554 0.127 0.000 2.907 190 T HA 0.289 4.639 4.350 -0.000 0.000 0.298 190 T C -0.454 174.396 174.700 0.249 0.000 1.017 190 T CA -0.361 61.853 62.100 0.189 0.000 1.118 190 T CB 0.601 69.546 68.868 0.129 0.000 0.948 190 T HN 0.077 nan 8.240 nan 0.000 0.531 191 V N 3.385 123.496 119.914 0.328 0.000 2.525 191 V HA 0.516 4.636 4.120 -0.000 0.000 0.299 191 V C -0.144 176.124 176.094 0.290 0.000 1.034 191 V CA -0.739 61.739 62.300 0.295 0.000 0.863 191 V CB 2.202 34.157 31.823 0.220 0.000 0.999 191 V HN 0.999 nan 8.190 nan 0.000 0.423 192 T N 3.323 118.032 114.554 0.259 0.000 2.886 192 T HA 0.394 4.744 4.350 -0.000 0.000 0.292 192 T C -0.373 174.298 174.700 -0.049 0.000 1.012 192 T CA -0.437 61.736 62.100 0.122 0.000 0.982 192 T CB 1.410 70.312 68.868 0.056 0.000 1.018 192 T HN 0.966 nan 8.240 nan 0.000 0.451 193 c N 3.970 122.353 118.600 -0.361 0.000 2.330 193 c HA 0.684 5.254 4.570 -0.000 0.000 0.344 193 c C -0.176 173.617 174.090 -0.496 0.000 1.273 193 c CA -1.053 54.720 56.329 -0.926 0.000 1.879 193 c CB -0.469 41.124 42.510 -1.529 0.000 2.376 193 c HN 0.773 nan 8.230 nan 0.000 0.534 194 N N 3.586 122.017 118.700 -0.448 0.000 2.424 194 N HA 0.505 5.245 4.740 -0.000 0.000 0.271 194 N C -0.978 174.373 175.510 -0.266 0.000 0.985 194 N CA -0.243 52.648 53.050 -0.266 0.000 0.921 194 N CB 1.982 40.363 38.487 -0.176 0.000 1.149 194 N HN 0.655 nan 8.380 nan 0.000 0.492 195 V N 0.914 120.697 119.914 -0.217 0.000 2.495 195 V HA 0.763 4.883 4.120 -0.000 0.000 0.298 195 V C -0.127 175.877 176.094 -0.149 0.000 1.031 195 V CA -0.841 61.337 62.300 -0.202 0.000 0.871 195 V CB 1.518 33.209 31.823 -0.220 0.000 0.988 195 V HN 0.788 nan 8.190 nan 0.000 0.432 196 A N 2.821 125.561 122.820 -0.133 0.000 2.371 196 A HA 0.777 5.097 4.320 -0.000 0.000 0.311 196 A C -1.174 176.376 177.584 -0.057 0.000 1.068 196 A CA -0.481 51.505 52.037 -0.086 0.000 0.744 196 A CB 1.092 20.046 19.000 -0.077 0.000 1.239 196 A HN 1.005 nan 8.150 nan 0.000 0.435 197 H N 3.526 122.503 119.070 -0.155 0.000 2.854 197 H HA 0.451 5.007 4.556 -0.000 0.000 0.275 197 H C -2.507 172.763 175.328 -0.096 0.000 1.198 197 H CA -1.957 53.994 56.048 -0.162 0.000 1.489 197 H CB 1.478 31.137 29.762 -0.172 0.000 1.519 197 H HN 0.319 nan 8.280 nan 0.000 0.503 198 P HA -0.234 nan 4.420 nan 0.000 0.215 198 P C 1.369 178.501 177.300 -0.280 0.000 1.163 198 P CA 2.452 65.427 63.100 -0.207 0.000 0.894 198 P CB 0.165 31.769 31.700 -0.159 0.000 0.791 199 A N -0.244 122.297 122.820 -0.466 0.000 1.986 199 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 199 A C 2.099 179.529 177.584 -0.257 0.000 1.171 199 A CA 2.502 54.311 52.037 -0.379 0.000 0.640 199 A CB -1.438 17.300 19.000 -0.436 0.000 0.811 199 A HN 0.386 nan 8.150 nan 0.000 0.451 200 S N -2.205 113.325 115.700 -0.283 0.000 2.593 200 S HA 0.325 4.795 4.470 -0.000 0.000 0.236 200 S C 0.420 175.010 174.600 -0.018 0.000 0.991 200 S CA 0.674 58.860 58.200 -0.024 0.000 0.963 200 S CB -0.367 62.947 63.200 0.191 0.000 0.865 200 S HN 0.725 nan 8.310 nan 0.000 0.488 201 S N 1.271 116.927 115.700 -0.073 0.000 3.550 201 S HA -0.128 4.342 4.470 -0.000 0.000 0.372 201 S C 0.035 174.625 174.600 -0.017 0.000 0.966 201 S CA 1.008 59.180 58.200 -0.047 0.000 1.229 201 S CB -2.077 61.102 63.200 -0.035 0.000 0.917 201 S HN 0.792 nan 8.310 nan 0.000 0.496 202 T N 2.062 116.615 114.554 -0.000 0.000 2.856 202 T HA 0.580 4.930 4.350 -0.000 0.000 0.283 202 T C -0.159 174.533 174.700 -0.013 0.000 1.008 202 T CA -0.734 61.372 62.100 0.011 0.000 0.997 202 T CB 1.648 70.545 68.868 0.049 0.000 0.992 202 T HN 0.198 nan 8.240 nan 0.000 0.454 203 K N 2.002 122.384 120.400 -0.029 0.000 2.541 203 K HA 0.652 4.972 4.320 -0.000 0.000 0.250 203 K C -1.525 175.041 176.600 -0.057 0.000 0.950 203 K CA -0.714 55.544 56.287 -0.049 0.000 0.805 203 K CB 2.411 34.884 32.500 -0.045 0.000 1.166 203 K HN 0.287 nan 8.250 nan 0.000 0.430 204 V N 2.309 122.174 119.914 -0.081 0.000 2.656 204 V HA 0.342 4.462 4.120 -0.000 0.000 0.307 204 V C -0.865 175.168 176.094 -0.102 0.000 1.051 204 V CA -0.909 61.339 62.300 -0.086 0.000 0.893 204 V CB 2.103 33.863 31.823 -0.104 0.000 0.999 204 V HN 0.695 nan 8.190 nan 0.000 0.426 205 D N 3.310 123.663 120.400 -0.079 0.000 2.391 205 D HA 0.455 5.095 4.640 -0.000 0.000 0.245 205 D C -0.581 175.681 176.300 -0.063 0.000 1.069 205 D CA -0.513 53.439 54.000 -0.081 0.000 0.831 205 D CB 2.578 43.348 40.800 -0.049 0.000 1.204 205 D HN 0.389 nan 8.370 nan 0.000 0.503 206 K N 1.873 122.225 120.400 -0.081 0.000 2.507 206 K HA 0.202 4.522 4.320 -0.000 0.000 0.253 206 K C -0.518 176.087 176.600 0.008 0.000 0.969 206 K CA -0.722 55.544 56.287 -0.035 0.000 0.908 206 K CB 1.283 33.752 32.500 -0.051 0.000 1.127 206 K HN 0.112 nan 8.250 nan 0.000 0.437 207 K N 4.637 125.070 120.400 0.055 0.000 2.350 207 K HA 0.187 4.507 4.320 -0.000 0.000 0.279 207 K C -0.295 176.404 176.600 0.165 0.000 1.027 207 K CA -0.495 55.861 56.287 0.115 0.000 0.969 207 K CB 0.514 33.084 32.500 0.116 0.000 0.954 207 K HN 0.477 nan 8.250 nan 0.000 0.474 208 I N 5.558 126.270 120.570 0.236 0.000 2.322 208 I HA 0.107 4.277 4.170 -0.000 0.000 0.292 208 I C -0.228 176.156 176.117 0.446 0.000 1.060 208 I CA -0.394 61.061 61.300 0.260 0.000 1.309 208 I CB 0.583 38.655 38.000 0.119 0.000 1.415 208 I HN 0.315 nan 8.210 nan 0.000 0.492 209 V N 9.237 129.360 119.914 0.349 0.000 2.472 209 V HA 0.393 4.513 4.120 -0.000 0.000 0.290 209 V C -1.699 174.628 176.094 0.389 0.000 1.037 209 V CA -1.422 61.077 62.300 0.332 0.000 0.908 209 V CB 1.649 33.580 31.823 0.179 0.000 0.985 209 V HN 0.614 nan 8.190 nan 0.000 0.454 210 P HA 0.152 nan 4.420 nan 0.000 0.271 210 P C 0.061 177.464 177.300 0.170 0.000 1.233 210 P CA -0.316 62.955 63.100 0.284 0.000 0.789 210 P CB 0.545 32.202 31.700 -0.072 0.000 0.951 211 R N -0.474 120.124 120.500 0.164 0.000 3.217 211 R HA -0.078 4.261 4.340 -0.000 0.000 0.295 211 R C -0.659 175.700 176.300 0.099 0.000 1.106 211 R CA 0.038 56.200 56.100 0.104 0.000 0.759 211 R CB -1.740 28.601 30.300 0.067 0.000 1.479 211 R HN 0.622 nan 8.270 nan 0.000 0.427 212 D N 0.993 121.464 120.400 0.117 0.000 2.312 212 D HA 0.296 4.936 4.640 -0.000 0.000 0.252 212 D C 0.848 177.185 176.300 0.062 0.000 1.150 212 D CA 1.177 55.228 54.000 0.085 0.000 0.870 212 D CB 0.955 41.806 40.800 0.085 0.000 1.153 212 D HN 0.513 nan 8.370 nan 0.000 0.457 213 C N 0.000 119.326 119.300 0.043 0.000 2.653 213 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 213 C CA 0.000 59.037 59.018 0.031 0.000 1.963 213 C CB 0.000 27.757 27.740 0.029 0.000 2.134 213 C HN 0.000 nan 8.230 nan 0.000 0.568