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_D 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 0.000 176.549 176.600 -0.085 0.000 1.382 1 E CA 0.000 56.381 56.400 -0.031 0.000 0.976 1 E CB 0.000 29.697 29.700 -0.004 0.000 0.812 2 V N 5.328 125.090 119.914 -0.254 0.000 2.479 2 V HA 0.212 4.332 4.120 0.000 0.000 0.281 2 V C 0.145 176.093 176.094 -0.244 0.000 1.031 2 V CA 0.170 62.227 62.300 -0.406 0.000 1.038 2 V CB 0.426 31.442 31.823 -1.345 0.000 0.981 2 V HN 0.423 nan 8.190 nan 0.000 0.478 3 I N 6.788 127.329 120.570 -0.049 0.000 2.466 3 I HA 0.521 4.691 4.170 0.000 0.000 0.289 3 I C -0.377 175.771 176.117 0.052 0.000 1.026 3 I CA -0.521 60.781 61.300 0.003 0.000 1.078 3 I CB 1.807 39.809 38.000 0.003 0.000 1.249 3 I HN 0.419 nan 8.210 nan 0.000 0.429 4 L N 6.443 127.699 121.223 0.056 0.000 2.381 4 L HA 0.686 5.026 4.340 0.000 0.000 0.274 4 L C -0.803 176.100 176.870 0.054 0.000 0.988 4 L CA -0.824 54.049 54.840 0.056 0.000 0.824 4 L CB 2.456 44.547 42.059 0.052 0.000 1.263 4 L HN 0.166 nan 8.230 nan 0.000 0.410 5 V N 2.114 122.047 119.914 0.031 0.000 2.488 5 V HA 0.290 4.410 4.120 0.000 0.000 0.293 5 V C -0.440 175.688 176.094 0.056 0.000 1.027 5 V CA -0.720 61.608 62.300 0.046 0.000 0.862 5 V CB 1.836 33.677 31.823 0.029 0.000 1.008 5 V HN 0.678 nan 8.190 nan 0.000 0.428 6 E N 2.578 122.836 120.200 0.096 0.000 2.349 6 E HA 0.702 5.052 4.350 0.000 0.000 0.265 6 E C 0.079 176.752 176.600 0.121 0.000 1.064 6 E CA -0.157 56.337 56.400 0.156 0.000 0.886 6 E CB 1.349 31.190 29.700 0.235 0.000 1.036 6 E HN 0.842 nan 8.360 nan 0.000 0.413 7 S N -0.213 115.567 115.700 0.133 0.000 2.570 7 S HA 0.741 5.211 4.470 0.000 0.000 0.270 7 S C 0.514 175.161 174.600 0.079 0.000 1.149 7 S CA -0.363 57.886 58.200 0.083 0.000 0.837 7 S CB 1.738 64.974 63.200 0.060 0.000 1.124 7 S HN 0.925 nan 8.310 nan 0.000 0.465 8 G N 0.059 108.883 108.800 0.039 0.000 2.253 8 G HA2 0.058 4.018 3.960 0.000 0.000 0.209 8 G HA3 0.058 4.018 3.960 0.000 0.000 0.209 8 G C 0.689 175.579 174.900 -0.018 0.000 0.997 8 G CA 0.064 45.173 45.100 0.014 0.000 0.640 8 G HN 1.575 nan 8.290 nan 0.000 0.496 9 G N -0.016 108.777 108.800 -0.011 0.000 2.664 9 G HA2 0.681 4.641 3.960 0.000 0.000 0.242 9 G HA3 0.681 4.641 3.960 0.000 0.000 0.242 9 G C 0.676 175.554 174.900 -0.036 0.000 1.225 9 G CA 1.218 46.303 45.100 -0.026 0.000 0.849 9 G HN 1.778 nan 8.290 nan 0.000 0.581 10 G N -1.070 107.707 108.800 -0.039 0.000 2.351 10 G HA2 0.450 4.410 3.960 0.000 0.000 0.279 10 G HA3 0.450 4.410 3.960 0.000 0.000 0.279 10 G C -1.642 173.241 174.900 -0.030 0.000 1.297 10 G CA -0.437 44.634 45.100 -0.047 0.000 0.886 10 G HN 1.213 nan 8.290 nan 0.000 0.493 11 L N 0.538 121.751 121.223 -0.017 0.000 2.292 11 L HA 0.791 5.131 4.340 0.000 0.000 0.284 11 L C -0.191 176.693 176.870 0.023 0.000 1.065 11 L CA -0.548 54.306 54.840 0.023 0.000 0.806 11 L CB 1.449 43.549 42.059 0.068 0.000 1.175 11 L HN 0.524 nan 8.230 nan 0.000 0.431 12 V N 4.513 124.445 119.914 0.031 0.000 2.604 12 V HA 0.466 4.586 4.120 0.000 0.000 0.305 12 V C -0.290 175.822 176.094 0.030 0.000 1.043 12 V CA -0.911 61.395 62.300 0.010 0.000 0.888 12 V CB 1.748 33.559 31.823 -0.019 0.000 0.995 12 V HN 0.707 nan 8.190 nan 0.000 0.429 13 Q N 3.307 123.117 119.800 0.017 0.000 2.340 13 Q HA 0.329 4.669 4.340 0.000 0.000 0.249 13 Q C -2.442 173.562 176.000 0.006 0.000 0.957 13 Q CA -1.982 53.833 55.803 0.021 0.000 0.882 13 Q CB 0.651 29.394 28.738 0.009 0.000 1.235 13 Q HN 0.417 nan 8.270 nan 0.000 0.439 14 P HA 0.021 nan 4.420 nan 0.000 0.265 14 P C 0.551 177.839 177.300 -0.020 0.000 1.193 14 P CA 0.994 64.093 63.100 -0.001 0.000 0.765 14 P CB 0.399 32.103 31.700 0.006 0.000 0.823 15 G N 1.603 110.381 108.800 -0.036 0.000 2.199 15 G HA2 -0.166 3.794 3.960 0.000 0.000 0.254 15 G HA3 -0.166 3.794 3.960 0.000 0.000 0.254 15 G C 0.628 175.492 174.900 -0.060 0.000 0.982 15 G CA -0.111 44.960 45.100 -0.049 0.000 0.632 15 G HN 0.886 nan 8.290 nan 0.000 0.529 16 G N -0.511 108.256 108.800 -0.056 0.000 2.557 16 G HA2 0.634 4.594 3.960 0.000 0.000 0.292 16 G HA3 0.634 4.594 3.960 0.000 0.000 0.292 16 G C -0.034 174.811 174.900 -0.091 0.000 1.237 16 G CA 0.662 45.724 45.100 -0.062 0.000 0.978 16 G HN 0.868 nan 8.290 nan 0.000 0.498 17 S N -1.111 114.535 115.700 -0.089 0.000 2.600 17 S HA 0.766 5.236 4.470 0.000 0.000 0.300 17 S C -0.930 173.608 174.600 -0.102 0.000 1.087 17 S CA -0.571 57.562 58.200 -0.112 0.000 0.965 17 S CB 1.657 64.795 63.200 -0.104 0.000 1.089 17 S HN 0.513 nan 8.310 nan 0.000 0.496 18 L N 1.545 122.695 121.223 -0.122 0.000 2.545 18 L HA 0.530 4.870 4.340 0.000 0.000 0.258 18 L C -1.424 175.373 176.870 -0.121 0.000 0.942 18 L CA -0.441 54.333 54.840 -0.111 0.000 0.855 18 L CB 2.197 44.183 42.059 -0.122 0.000 1.374 18 L HN 0.689 nan 8.230 nan 0.000 0.411 19 R N 3.477 123.922 120.500 -0.092 0.000 2.437 19 R HA 0.624 4.964 4.340 0.000 0.000 0.310 19 R C -1.662 174.615 176.300 -0.038 0.000 0.955 19 R CA -0.679 55.378 56.100 -0.073 0.000 0.851 19 R CB 1.551 31.817 30.300 -0.058 0.000 1.161 19 R HN 0.416 nan 8.270 nan 0.000 0.446 20 L N 2.016 123.198 121.223 -0.068 0.000 2.334 20 L HA 0.494 4.834 4.340 0.000 0.000 0.275 20 L C -0.312 176.675 176.870 0.196 0.000 1.036 20 L CA 0.006 54.835 54.840 -0.019 0.000 0.807 20 L CB 2.034 43.948 42.059 -0.242 0.000 1.231 20 L HN 0.637 nan 8.230 nan 0.000 0.438 21 S N 0.363 116.219 115.700 0.260 0.000 2.566 21 S HA 0.617 5.087 4.470 0.000 0.000 0.298 21 S C -1.278 173.465 174.600 0.238 0.000 1.083 21 S CA -0.582 57.767 58.200 0.248 0.000 0.978 21 S CB 1.912 65.214 63.200 0.170 0.000 1.073 21 S HN 0.688 nan 8.310 nan 0.000 0.491 22 c N 2.894 121.548 118.600 0.090 0.000 2.442 22 c HA 0.668 5.238 4.570 0.000 0.000 0.335 22 c C -0.067 173.959 174.090 -0.107 0.000 1.134 22 c CA -0.416 55.920 56.329 0.012 0.000 1.344 22 c CB -0.527 41.923 42.510 -0.101 0.000 1.956 22 c HN 0.836 nan 8.230 nan 0.000 0.438 23 S N 3.542 119.190 115.700 -0.088 0.000 2.562 23 S HA 0.720 5.190 4.470 0.000 0.000 0.275 23 S C 0.261 174.792 174.600 -0.116 0.000 1.281 23 S CA -0.154 57.962 58.200 -0.140 0.000 1.045 23 S CB 1.271 64.413 63.200 -0.097 0.000 0.962 23 S HN 0.989 nan 8.310 nan 0.000 0.503 24 T N -0.562 113.877 114.554 -0.192 0.000 2.906 24 T HA 0.850 5.200 4.350 0.000 0.000 0.295 24 T C -0.648 173.919 174.700 -0.221 0.000 1.061 24 T CA -0.734 61.296 62.100 -0.117 0.000 1.000 24 T CB 1.666 70.510 68.868 -0.039 0.000 1.103 24 T HN 0.725 nan 8.240 nan 0.000 0.486 25 S N -0.441 115.177 115.700 -0.136 0.000 2.611 25 S HA 0.722 5.192 4.470 0.000 0.000 0.268 25 S C 0.648 175.216 174.600 -0.053 0.000 1.156 25 S CA -0.109 57.981 58.200 -0.183 0.000 0.817 25 S CB 0.880 64.012 63.200 -0.113 0.000 1.122 25 S HN 2.531 nan 8.310 nan 0.000 0.466 26 G N -0.007 108.757 108.800 -0.061 0.000 2.175 26 G HA2 0.009 3.969 3.960 0.000 0.000 0.244 26 G HA3 0.009 3.969 3.960 0.000 0.000 0.244 26 G C -0.200 174.798 174.900 0.162 0.000 0.982 26 G CA 0.626 45.752 45.100 0.043 0.000 0.641 26 G HN 2.079 nan 8.290 nan 0.000 0.527 27 F N -2.424 117.480 119.950 -0.077 0.000 2.741 27 F HA 0.698 5.225 4.527 0.000 0.000 0.311 27 F C -0.236 175.603 175.800 0.065 0.000 1.149 27 F CA -0.967 57.010 58.000 -0.038 0.000 0.930 27 F CB 0.479 39.368 39.000 -0.185 0.000 1.312 27 F HN -0.003 nan 8.300 nan 0.000 0.450 28 T N 3.452 118.148 114.554 0.237 0.000 2.978 28 T HA 0.088 4.438 4.350 0.000 0.000 0.278 28 T C 0.798 175.668 174.700 0.284 0.000 0.945 28 T CA 0.063 62.270 62.100 0.178 0.000 1.070 28 T CB -0.578 68.420 68.868 0.216 0.000 0.948 28 T HN 0.583 nan 8.240 nan 0.000 0.617 29 F N 3.458 123.288 119.950 -0.200 0.000 2.087 29 F HA -0.247 4.280 4.527 -0.000 0.000 0.299 29 F C 2.635 178.560 175.800 0.209 0.000 1.100 29 F CA 2.129 60.063 58.000 -0.111 0.000 1.226 29 F CB -0.547 38.292 39.000 -0.269 0.000 0.983 29 F HN 0.501 nan 8.300 nan 0.000 0.479 30 T N -1.055 113.625 114.554 0.210 0.000 2.977 30 T HA -0.161 4.189 4.350 0.000 0.000 0.271 30 T C 1.495 176.260 174.700 0.108 0.000 1.105 30 T CA 1.660 63.865 62.100 0.175 0.000 1.116 30 T CB -0.554 68.467 68.868 0.255 0.000 0.878 30 T HN 0.264 nan 8.240 nan 0.000 0.509 31 D N -0.390 120.094 120.400 0.139 0.000 2.347 31 D HA 0.088 4.728 4.640 0.000 0.000 0.215 31 D C -0.312 175.906 176.300 -0.138 0.000 0.976 31 D CA 0.591 54.586 54.000 -0.007 0.000 0.884 31 D CB 0.028 40.802 40.800 -0.043 0.000 0.915 31 D HN 0.510 nan 8.370 nan 0.000 0.526 32 Y N -0.440 119.888 120.300 0.047 0.000 2.360 32 Y HA 0.247 4.797 4.550 -0.000 0.000 0.337 32 Y C 0.056 175.970 175.900 0.023 0.000 1.039 32 Y CA -1.150 56.983 58.100 0.055 0.000 1.109 32 Y CB 0.827 39.338 38.460 0.086 0.000 1.201 32 Y HN -0.201 nan 8.280 nan 0.000 0.458 33 Y N 3.093 123.361 120.300 -0.053 0.000 2.397 33 Y HA 0.236 4.786 4.550 0.000 0.000 0.335 33 Y C 0.107 175.968 175.900 -0.066 0.000 1.213 33 Y CA -0.517 57.489 58.100 -0.157 0.000 1.391 33 Y CB 0.504 38.789 38.460 -0.292 0.000 1.293 33 Y HN 0.338 nan 8.280 nan 0.000 0.557 34 M N 1.892 121.538 119.600 0.076 0.000 2.395 34 M HA 0.375 4.855 4.480 0.000 0.000 0.307 34 M C -0.631 175.728 176.300 0.098 0.000 1.091 34 M CA -0.636 54.683 55.300 0.031 0.000 0.919 34 M CB 2.067 34.645 32.600 -0.036 0.000 1.662 34 M HN 0.491 nan 8.290 nan 0.000 0.440 35 S N 1.042 116.759 115.700 0.029 0.000 2.600 35 S HA 0.735 5.205 4.470 0.000 0.000 0.300 35 S C -1.696 172.807 174.600 -0.162 0.000 1.087 35 S CA -0.557 57.713 58.200 0.117 0.000 0.965 35 S CB 1.618 65.032 63.200 0.356 0.000 1.089 35 S HN 0.611 nan 8.310 nan 0.000 0.496 36 W N 1.047 122.291 121.300 -0.095 0.000 2.632 36 W HA 0.680 5.340 4.660 -0.000 0.000 0.328 36 W C -1.105 175.319 176.519 -0.159 0.000 1.044 36 W CA -0.469 56.824 57.345 -0.087 0.000 1.225 36 W CB 1.433 30.850 29.460 -0.072 0.000 1.396 36 W HN 0.296 nan 8.180 nan 0.000 0.499 37 V N 4.149 124.188 119.914 0.209 0.000 2.709 37 V HA 0.615 4.735 4.120 0.000 0.000 0.308 37 V C -0.224 176.010 176.094 0.235 0.000 1.062 37 V CA -1.259 61.154 62.300 0.187 0.000 0.901 37 V CB 1.812 33.766 31.823 0.217 0.000 1.003 37 V HN 0.608 nan 8.190 nan 0.000 0.425 38 R N 3.016 123.542 120.500 0.043 0.000 2.919 38 R HA 0.858 5.198 4.340 0.000 0.000 0.260 38 R C -1.081 175.209 176.300 -0.017 0.000 1.067 38 R CA -0.953 55.036 56.100 -0.185 0.000 1.003 38 R CB 2.289 32.118 30.300 -0.786 0.000 1.192 38 R HN 0.632 nan 8.270 nan 0.000 0.488 39 Q N 1.393 121.154 119.800 -0.064 0.000 2.406 39 Q HA 0.366 4.706 4.340 0.000 0.000 0.244 39 Q C -2.699 173.301 176.000 0.000 0.000 0.884 39 Q CA -2.003 53.824 55.803 0.039 0.000 0.813 39 Q CB 2.633 31.481 28.738 0.182 0.000 1.368 39 Q HN 0.455 nan 8.270 nan 0.000 0.439 40 P HA 0.066 nan 4.420 nan 0.000 0.269 40 P C -2.140 175.185 177.300 0.043 0.000 1.209 40 P CA -0.690 62.428 63.100 0.030 0.000 0.776 40 P CB 0.496 32.224 31.700 0.046 0.000 0.876 41 P HA -0.285 nan 4.420 nan 0.000 0.217 41 P C 1.047 178.376 177.300 0.048 0.000 0.937 41 P CA 2.593 65.720 63.100 0.045 0.000 1.028 41 P CB -0.433 31.298 31.700 0.052 0.000 0.735 42 G N -2.034 106.797 108.800 0.052 0.000 3.707 42 G HA2 0.151 4.111 3.960 0.000 0.000 0.286 42 G HA3 0.151 4.111 3.960 0.000 0.000 0.286 42 G C 0.169 175.096 174.900 0.046 0.000 1.112 42 G CA -0.169 44.960 45.100 0.048 0.000 0.861 42 G HN 0.240 nan 8.290 nan 0.000 0.534 43 K N -0.406 120.024 120.400 0.049 0.000 2.450 43 K HA 0.746 5.066 4.320 0.000 0.000 0.248 43 K C 0.202 176.832 176.600 0.049 0.000 1.056 43 K CA -0.783 55.533 56.287 0.048 0.000 0.974 43 K CB 1.364 33.894 32.500 0.050 0.000 1.334 43 K HN 0.075 nan 8.250 nan 0.000 0.516 44 A N 0.796 123.646 122.820 0.050 0.000 2.313 44 A HA 0.329 4.649 4.320 0.000 0.000 0.261 44 A C -0.072 177.557 177.584 0.075 0.000 1.090 44 A CA -0.444 51.626 52.037 0.055 0.000 0.807 44 A CB -0.105 18.927 19.000 0.052 0.000 1.055 44 A HN 0.541 nan 8.150 nan 0.000 0.492 45 L N 0.565 121.842 121.223 0.090 0.000 2.439 45 L HA 0.306 4.646 4.340 0.000 0.000 0.269 45 L C 0.677 177.633 176.870 0.144 0.000 1.179 45 L CA 0.302 55.227 54.840 0.142 0.000 0.828 45 L CB 0.450 42.611 42.059 0.170 0.000 1.106 45 L HN 0.843 nan 8.230 nan 0.000 0.467 46 E N 2.032 122.324 120.200 0.154 0.000 2.260 46 E HA 0.122 4.472 4.350 0.000 0.000 0.266 46 E C -1.602 175.111 176.600 0.189 0.000 0.887 46 E CA -0.793 55.697 56.400 0.150 0.000 0.777 46 E CB 1.135 30.886 29.700 0.084 0.000 1.205 46 E HN 0.469 nan 8.360 nan 0.000 0.414 47 W N 6.757 128.087 121.300 0.051 0.000 2.253 47 W HA 0.164 4.824 4.660 -0.000 0.000 0.322 47 W C -0.243 176.290 176.519 0.023 0.000 1.342 47 W CA -0.024 57.343 57.345 0.037 0.000 1.218 47 W CB 0.573 30.042 29.460 0.015 0.000 1.205 47 W HN 0.688 nan 8.180 nan 0.000 0.551 48 L N 5.131 125.985 121.223 -0.616 0.000 2.200 48 L HA 0.464 4.804 4.340 0.000 0.000 0.200 48 L C 1.342 177.583 176.870 -1.048 0.000 1.072 48 L CA 0.747 55.225 54.840 -0.603 0.000 0.787 48 L CB -0.740 41.053 42.059 -0.444 0.000 0.957 48 L HN 0.637 nan 8.230 nan 0.000 0.459 49 G N -0.581 107.217 108.800 -1.669 0.000 2.322 49 G HA2 0.386 4.346 3.960 0.000 0.000 0.295 49 G HA3 0.386 4.346 3.960 0.000 0.000 0.295 49 G C -1.985 172.520 174.900 -0.658 0.000 1.369 49 G CA -0.414 43.684 45.100 -1.671 0.000 0.821 49 G HN -0.077 nan 8.290 nan 0.000 0.536 50 F N -1.140 118.699 119.950 -0.185 0.000 2.643 50 F HA 0.910 5.437 4.527 0.000 0.000 0.314 50 F C -1.091 174.699 175.800 -0.017 0.000 1.096 50 F CA -2.785 55.274 58.000 0.098 0.000 0.953 50 F CB 1.211 40.467 39.000 0.426 0.000 1.345 50 F HN 0.692 nan 8.300 nan 0.000 0.468 51 I N 0.442 121.168 120.570 0.260 0.000 2.846 51 I HA 0.570 4.740 4.170 0.000 0.000 0.307 51 I C 1.292 177.276 176.117 -0.220 0.000 1.053 51 I CA -0.594 60.749 61.300 0.072 0.000 1.050 51 I CB 2.191 40.253 38.000 0.104 0.000 1.239 51 I HN 1.054 nan 8.210 nan 0.000 0.439 52 G N 4.598 113.199 108.800 -0.332 0.000 2.798 52 G HA2 -0.341 3.619 3.960 0.000 0.000 0.353 52 G HA3 -0.341 3.619 3.960 0.000 0.000 0.353 52 G C 0.424 175.251 174.900 -0.122 0.000 0.847 52 G CA 1.437 46.390 45.100 -0.244 0.000 0.674 52 G HN 0.846 nan 8.290 nan 0.000 0.583 53 Y N -1.519 118.700 120.300 -0.135 0.000 4.079 53 Y HA -0.271 4.279 4.550 -0.000 0.000 0.223 53 Y C 1.694 177.547 175.900 -0.077 0.000 1.155 53 Y CA 0.792 58.819 58.100 -0.122 0.000 1.805 53 Y CB -2.887 35.544 38.460 -0.049 0.000 1.571 53 Y HN 0.719 nan 8.280 nan 0.000 0.654 54 T N -1.688 112.879 114.554 0.022 0.000 2.898 54 T HA 0.545 4.895 4.350 0.000 0.000 0.301 54 T C 0.633 175.381 174.700 0.081 0.000 1.049 54 T CA -0.129 62.006 62.100 0.057 0.000 1.095 54 T CB 2.129 71.020 68.868 0.038 0.000 0.976 54 T HN 0.441 nan 8.240 nan 0.000 0.539 55 T N -0.086 114.542 114.554 0.124 0.000 2.925 55 T HA 0.727 5.077 4.350 0.000 0.000 0.285 55 T C -0.928 173.800 174.700 0.046 0.000 1.021 55 T CA -0.983 61.168 62.100 0.085 0.000 1.042 55 T CB 1.667 70.580 68.868 0.075 0.000 1.037 55 T HN 0.671 nan 8.240 nan 0.000 0.481 56 E N 0.675 120.774 120.200 -0.168 0.000 2.383 56 E HA 0.511 4.861 4.350 0.000 0.000 0.275 56 E C -1.597 174.648 176.600 -0.592 0.000 0.918 56 E CA -0.583 55.719 56.400 -0.163 0.000 0.764 56 E CB 2.327 32.009 29.700 -0.029 0.000 1.252 56 E HN 0.799 nan 8.360 nan 0.000 0.449 57 Y N -0.842 119.462 120.300 0.007 0.000 2.588 57 Y HA 0.361 4.911 4.550 -0.000 0.000 0.343 57 Y C 0.467 176.383 175.900 0.028 0.000 1.065 57 Y CA -0.861 57.165 58.100 -0.123 0.000 1.038 57 Y CB 2.114 40.541 38.460 -0.054 0.000 1.297 57 Y HN 0.332 nan 8.280 nan 0.000 0.467 58 S N 0.326 116.106 115.700 0.135 0.000 2.592 58 S HA 0.460 4.930 4.470 0.000 0.000 0.271 58 S C 1.159 175.866 174.600 0.178 0.000 1.326 58 S CA 0.204 58.552 58.200 0.246 0.000 1.024 58 S CB 0.946 64.292 63.200 0.244 0.000 0.921 58 S HN 0.871 nan 8.310 nan 0.000 0.527 59 A N 3.102 126.015 122.820 0.155 0.000 1.940 59 A HA -0.090 4.230 4.320 0.000 0.000 0.219 59 A C 2.318 179.964 177.584 0.103 0.000 1.176 59 A CA 2.252 54.358 52.037 0.115 0.000 0.631 59 A CB -1.424 17.633 19.000 0.094 0.000 0.814 59 A HN 1.190 nan 8.150 nan 0.000 0.446 60 S N -0.251 115.515 115.700 0.110 0.000 2.419 60 S HA -0.124 4.346 4.470 0.000 0.000 0.235 60 S C 1.434 176.113 174.600 0.132 0.000 1.019 60 S CA 1.607 59.871 58.200 0.107 0.000 0.982 60 S CB -0.860 62.404 63.200 0.107 0.000 0.789 60 S HN 1.256 nan 8.310 nan 0.000 0.490 61 V N -3.276 116.729 119.914 0.152 0.000 3.556 61 V HA 0.360 4.480 4.120 0.000 0.000 0.287 61 V C 0.086 176.283 176.094 0.171 0.000 1.422 61 V CA -0.734 61.716 62.300 0.250 0.000 1.038 61 V CB -0.374 31.622 31.823 0.288 0.000 0.850 61 V HN 0.089 nan 8.190 nan 0.000 0.437 62 K N 2.382 122.832 120.400 0.083 0.000 2.504 62 K HA 0.212 4.532 4.320 0.000 0.000 0.278 62 K C 1.372 177.932 176.600 -0.067 0.000 1.025 62 K CA 1.276 57.551 56.287 -0.020 0.000 1.093 62 K CB -0.011 32.504 32.500 0.025 0.000 0.873 62 K HN 0.927 nan 8.250 nan 0.000 0.483 63 G N 2.689 111.389 108.800 -0.166 0.000 2.225 63 G HA2 -0.339 3.621 3.960 0.000 0.000 0.254 63 G HA3 -0.339 3.621 3.960 0.000 0.000 0.254 63 G C 1.035 175.822 174.900 -0.188 0.000 0.988 63 G CA 0.538 45.546 45.100 -0.152 0.000 0.625 63 G HN 0.559 nan 8.290 nan 0.000 0.527 64 R N -0.445 119.932 120.500 -0.205 0.000 2.265 64 R HA 0.580 4.920 4.340 0.000 0.000 0.194 64 R C 0.028 175.836 176.300 -0.821 0.000 0.931 64 R CA 0.500 56.313 56.100 -0.478 0.000 1.032 64 R CB 0.052 30.058 30.300 -0.489 0.000 0.980 64 R HN 0.357 nan 8.270 nan 0.000 0.497 65 F N -1.648 118.178 119.950 -0.207 0.000 2.645 65 F HA 0.414 4.941 4.527 -0.000 0.000 0.310 65 F C -0.414 175.224 175.800 -0.270 0.000 1.102 65 F CA -0.967 56.916 58.000 -0.195 0.000 0.952 65 F CB 2.162 41.088 39.000 -0.125 0.000 1.326 65 F HN -0.186 nan 8.300 nan 0.000 0.456 66 T N -0.669 113.941 114.554 0.093 0.000 2.909 66 T HA 0.823 5.173 4.350 0.000 0.000 0.299 66 T C -1.098 173.767 174.700 0.275 0.000 1.073 66 T CA -0.652 61.535 62.100 0.146 0.000 0.999 66 T CB 1.765 70.677 68.868 0.074 0.000 1.098 66 T HN 0.503 nan 8.240 nan 0.000 0.477 67 I N 2.663 123.486 120.570 0.421 0.000 2.433 67 I HA 0.618 4.788 4.170 0.000 0.000 0.292 67 I C 0.197 176.497 176.117 0.306 0.000 1.001 67 I CA -0.631 60.877 61.300 0.347 0.000 1.119 67 I CB 2.094 40.308 38.000 0.358 0.000 1.289 67 I HN 1.013 nan 8.210 nan 0.000 0.438 68 S N 6.024 121.920 115.700 0.327 0.000 2.651 68 S HA 0.837 5.307 4.470 0.000 0.000 0.279 68 S C -0.900 173.909 174.600 0.348 0.000 1.148 68 S CA -1.055 57.312 58.200 0.279 0.000 0.837 68 S CB 2.544 65.879 63.200 0.225 0.000 1.138 68 S HN 0.760 nan 8.310 nan 0.000 0.478 69 R N 0.048 120.703 120.500 0.257 0.000 2.626 69 R HA 0.560 4.900 4.340 0.000 0.000 0.274 69 R C -2.172 174.238 176.300 0.184 0.000 1.031 69 R CA -0.647 55.608 56.100 0.258 0.000 0.898 69 R CB 1.480 31.931 30.300 0.251 0.000 1.222 69 R HN 0.600 nan 8.270 nan 0.000 0.455 70 D N 2.058 122.553 120.400 0.157 0.000 2.443 70 D HA 0.169 4.809 4.640 0.000 0.000 0.221 70 D C -0.296 176.007 176.300 0.005 0.000 1.097 70 D CA -0.379 53.673 54.000 0.087 0.000 0.865 70 D CB 0.881 41.753 40.800 0.119 0.000 1.034 70 D HN 0.694 nan 8.370 nan 0.000 0.511 71 N N 0.940 119.660 118.700 0.034 0.000 2.459 71 N HA -0.140 4.600 4.740 0.000 0.000 0.181 71 N C 1.774 177.298 175.510 0.022 0.000 1.046 71 N CA 0.741 53.849 53.050 0.096 0.000 0.904 71 N CB 0.338 38.840 38.487 0.026 0.000 0.964 71 N HN 0.367 nan 8.380 nan 0.000 0.444 72 S N 0.392 116.082 115.700 -0.017 0.000 2.395 72 S HA -0.067 4.403 4.470 0.000 0.000 0.225 72 S C 1.631 176.180 174.600 -0.085 0.000 1.027 72 S CA 0.634 58.817 58.200 -0.030 0.000 0.965 72 S CB -0.015 63.176 63.200 -0.015 0.000 0.812 72 S HN 0.287 nan 8.310 nan 0.000 0.482 73 Q N 0.665 120.387 119.800 -0.131 0.000 2.282 73 Q HA 0.327 4.667 4.340 0.000 0.000 0.206 73 Q C -0.352 175.426 176.000 -0.370 0.000 0.878 73 Q CA 0.163 55.852 55.803 -0.190 0.000 0.944 73 Q CB 0.407 29.064 28.738 -0.134 0.000 1.100 73 Q HN 0.512 nan 8.270 nan 0.000 0.509 74 S N 0.694 116.055 115.700 -0.565 0.000 3.682 74 S HA -0.160 4.310 4.470 0.000 0.000 0.354 74 S C -0.127 173.674 174.600 -1.331 0.000 1.034 74 S CA 0.463 57.877 58.200 -1.309 0.000 1.084 74 S CB -1.588 61.088 63.200 -0.874 0.000 0.903 74 S HN 0.380 nan 8.310 nan 0.000 0.470 75 I N 0.931 120.970 120.570 -0.886 0.000 2.441 75 I HA 0.574 4.744 4.170 0.000 0.000 0.295 75 I C -0.076 175.758 176.117 -0.473 0.000 0.994 75 I CA -0.886 60.041 61.300 -0.621 0.000 1.144 75 I CB 1.614 39.299 38.000 -0.525 0.000 1.314 75 I HN 0.201 nan 8.210 nan 0.000 0.445 76 L N 7.272 128.334 121.223 -0.269 0.000 2.317 76 L HA 0.542 4.882 4.340 0.000 0.000 0.281 76 L C -1.440 175.430 176.870 -0.000 0.000 1.024 76 L CA 0.022 54.880 54.840 0.030 0.000 0.810 76 L CB 0.927 43.074 42.059 0.147 0.000 1.240 76 L HN 0.303 nan 8.230 nan 0.000 0.427 77 Y N 4.656 125.213 120.300 0.428 0.000 2.549 77 Y HA 0.676 5.226 4.550 -0.000 0.000 0.339 77 Y C -0.666 175.400 175.900 0.277 0.000 1.053 77 Y CA -0.981 57.327 58.100 0.347 0.000 1.105 77 Y CB 1.875 40.430 38.460 0.159 0.000 1.258 77 Y HN 0.402 nan 8.280 nan 0.000 0.478 78 L N 3.174 124.435 121.223 0.064 0.000 2.446 78 L HA 0.441 4.781 4.340 0.000 0.000 0.268 78 L C -1.397 175.371 176.870 -0.171 0.000 0.975 78 L CA -0.657 53.953 54.840 -0.383 0.000 0.848 78 L CB 1.495 42.706 42.059 -1.413 0.000 1.225 78 L HN 0.795 nan 8.230 nan 0.000 0.410 79 Q N 4.850 124.622 119.800 -0.046 0.000 2.257 79 Q HA 0.593 4.933 4.340 0.000 0.000 0.255 79 Q C -1.202 174.762 176.000 -0.059 0.000 0.920 79 Q CA 0.095 55.861 55.803 -0.060 0.000 0.927 79 Q CB 1.368 30.075 28.738 -0.051 0.000 1.229 79 Q HN 0.668 nan 8.270 nan 0.000 0.433 80 M N 3.689 123.207 119.600 -0.137 0.000 2.243 80 M HA 0.484 4.964 4.480 0.000 0.000 0.324 80 M C -0.693 175.431 176.300 -0.294 0.000 1.031 80 M CA -0.553 54.581 55.300 -0.276 0.000 0.949 80 M CB 1.664 34.127 32.600 -0.229 0.000 1.615 80 M HN 0.431 nan 8.290 nan 0.000 0.430 81 N N 5.358 123.826 118.700 -0.387 0.000 2.791 81 N HA 0.577 5.317 4.740 0.000 0.000 0.265 81 N C -1.684 173.660 175.510 -0.275 0.000 1.580 81 N CA -0.019 52.870 53.050 -0.268 0.000 0.809 81 N CB 1.379 39.740 38.487 -0.210 0.000 1.178 81 N HN 0.625 nan 8.380 nan 0.000 0.499 82 L N 0.313 121.443 121.223 -0.155 0.000 2.506 82 L HA 0.537 4.877 4.340 0.000 0.000 0.257 82 L C -0.286 176.552 176.870 -0.054 0.000 0.964 82 L CA -0.703 54.062 54.840 -0.127 0.000 0.836 82 L CB 2.784 44.779 42.059 -0.105 0.000 1.384 82 L HN 0.022 nan 8.230 nan 0.000 0.410 83 R N -0.013 120.476 120.500 -0.018 0.000 2.930 83 R HA 0.645 4.985 4.340 0.000 0.000 0.257 83 R C 0.666 176.997 176.300 0.051 0.000 1.107 83 R CA -0.290 55.818 56.100 0.013 0.000 0.999 83 R CB 1.697 32.004 30.300 0.011 0.000 1.209 83 R HN 0.761 nan 8.270 nan 0.000 0.486 84 A N 0.865 123.720 122.820 0.057 0.000 1.948 84 A HA -0.212 4.108 4.320 0.000 0.000 0.220 84 A C 1.482 179.123 177.584 0.096 0.000 1.177 84 A CA 1.815 53.900 52.037 0.081 0.000 0.636 84 A CB -0.435 18.608 19.000 0.072 0.000 0.815 84 A HN 0.744 nan 8.150 nan 0.000 0.449 85 E N 0.612 120.864 120.200 0.088 0.000 2.333 85 E HA -0.114 4.236 4.350 0.000 0.000 0.198 85 E C 0.888 177.570 176.600 0.137 0.000 1.007 85 E CA 1.126 57.585 56.400 0.099 0.000 0.845 85 E CB -0.156 29.596 29.700 0.086 0.000 0.766 85 E HN 0.595 nan 8.360 nan 0.000 0.507 86 D N -0.144 120.355 120.400 0.165 0.000 2.340 86 D HA 0.035 4.675 4.640 0.000 0.000 0.220 86 D C -0.162 176.320 176.300 0.304 0.000 1.039 86 D CA 0.233 54.398 54.000 0.274 0.000 0.866 86 D CB 0.142 41.097 40.800 0.258 0.000 0.913 86 D HN -0.053 nan 8.370 nan 0.000 0.523 87 S N 0.693 116.515 115.700 0.203 0.000 2.498 87 S HA 0.468 4.938 4.470 0.000 0.000 0.281 87 S C 0.317 175.021 174.600 0.173 0.000 1.265 87 S CA -0.276 58.039 58.200 0.192 0.000 1.071 87 S CB 1.074 64.361 63.200 0.145 0.000 0.894 87 S HN 0.364 nan 8.310 nan 0.000 0.491 88 A N 3.193 126.139 122.820 0.210 0.000 2.490 88 A HA 0.607 4.927 4.320 0.000 0.000 0.292 88 A C -0.622 177.002 177.584 0.067 0.000 1.047 88 A CA -0.920 51.148 52.037 0.051 0.000 0.632 88 A CB 0.469 19.373 19.000 -0.160 0.000 1.323 88 A HN 0.489 nan 8.150 nan 0.000 0.448 89 T N 1.364 115.875 114.554 -0.072 0.000 2.771 89 T HA 0.567 4.917 4.350 0.000 0.000 0.291 89 T C -1.295 173.255 174.700 -0.250 0.000 0.954 89 T CA 0.648 62.685 62.100 -0.105 0.000 1.045 89 T CB -0.154 68.590 68.868 -0.207 0.000 0.917 89 T HN 0.323 nan 8.240 nan 0.000 0.484 90 Y N 2.503 122.730 120.300 -0.121 0.000 2.331 90 Y HA 0.452 5.002 4.550 0.000 0.000 0.338 90 Y C -0.367 175.583 175.900 0.084 0.000 0.992 90 Y CA -1.056 57.070 58.100 0.043 0.000 1.121 90 Y CB 0.772 39.281 38.460 0.083 0.000 1.184 90 Y HN 0.565 nan 8.280 nan 0.000 0.469 91 Y N 1.553 122.103 120.300 0.416 0.000 2.360 91 Y HA 0.419 4.969 4.550 -0.000 0.000 0.337 91 Y C 0.067 175.999 175.900 0.054 0.000 1.039 91 Y CA -1.075 57.200 58.100 0.291 0.000 1.109 91 Y CB 1.391 40.053 38.460 0.337 0.000 1.201 91 Y HN 0.620 nan 8.280 nan 0.000 0.458 92 c N 4.776 123.328 118.600 -0.080 0.000 2.347 92 c HA 0.821 5.391 4.570 0.000 0.000 0.353 92 c C -0.468 173.393 174.090 -0.382 0.000 1.273 92 c CA -0.469 55.459 56.329 -0.668 0.000 1.861 92 c CB -0.640 41.539 42.510 -0.551 0.000 2.420 92 c HN 0.717 nan 8.230 nan 0.000 0.542 93 V N 7.236 126.851 119.914 -0.498 0.000 2.841 93 V HA 0.576 4.697 4.120 0.000 0.000 0.310 93 V C -0.406 175.479 176.094 -0.348 0.000 1.090 93 V CA -0.680 61.296 62.300 -0.540 0.000 0.930 93 V CB 1.875 33.111 31.823 -0.978 0.000 1.014 93 V HN 0.969 nan 8.190 nan 0.000 0.425 94 R N 4.238 124.565 120.500 -0.288 0.000 2.234 94 R HA 0.308 4.648 4.340 0.000 0.000 0.324 94 R C -0.254 175.971 176.300 -0.124 0.000 1.054 94 R CA -0.188 55.777 56.100 -0.225 0.000 0.912 94 R CB 0.859 30.905 30.300 -0.423 0.000 1.030 94 R HN 0.931 nan 8.270 nan 0.000 0.455 95 D N 1.423 121.823 120.400 0.000 0.000 2.463 95 D HA 0.045 4.685 4.640 0.000 0.000 0.247 95 D C -0.310 176.035 176.300 0.076 0.000 1.240 95 D CA 0.150 54.169 54.000 0.031 0.000 1.151 95 D CB 0.446 41.302 40.800 0.094 0.000 1.180 95 D HN 0.595 nan 8.370 nan 0.000 0.532 96 S N -0.128 115.440 115.700 -0.219 0.000 2.553 96 S HA -0.163 4.307 4.470 0.000 0.000 0.293 96 S C 1.339 175.908 174.600 -0.053 0.000 1.296 96 S CA -0.199 57.939 58.200 -0.104 0.000 1.046 96 S CB -0.156 62.997 63.200 -0.078 0.000 0.810 96 S HN 0.444 nan 8.310 nan 0.000 0.505 97 F N 2.775 122.631 119.950 -0.158 0.000 2.171 97 F HA 0.096 4.623 4.527 -0.000 0.000 0.300 97 F C 2.190 177.931 175.800 -0.099 0.000 1.090 97 F CA 1.547 59.466 58.000 -0.134 0.000 1.293 97 F CB -0.621 38.323 39.000 -0.093 0.000 1.013 97 F HN 0.775 nan 8.300 nan 0.000 0.486 98 G N -0.983 107.755 108.800 -0.103 0.000 2.683 98 G HA2 -0.046 3.914 3.960 0.000 0.000 0.213 98 G HA3 -0.046 3.914 3.960 0.000 0.000 0.213 98 G C 1.382 176.185 174.900 -0.161 0.000 1.142 98 G CA 0.548 45.530 45.100 -0.197 0.000 0.793 98 G HN 0.476 nan 8.290 nan 0.000 0.534 99 S N -0.110 115.517 115.700 -0.122 0.000 2.326 99 S HA 0.407 4.877 4.470 0.000 0.000 0.177 99 S C 0.111 174.649 174.600 -0.102 0.000 1.249 99 S CA 0.279 58.422 58.200 -0.096 0.000 1.797 99 S CB -0.104 63.050 63.200 -0.077 0.000 0.744 99 S HN 0.520 nan 8.310 nan 0.000 0.375 100 Y N -2.243 118.074 120.300 0.029 0.000 2.623 100 Y HA 0.250 4.800 4.550 0.000 0.000 0.368 100 Y C -2.013 173.938 175.900 0.085 0.000 1.363 100 Y CA -0.702 57.434 58.100 0.060 0.000 1.821 100 Y CB -0.411 37.970 38.460 -0.131 0.000 1.374 100 Y HN 0.629 nan 8.280 nan 0.000 0.573 101 W N 1.825 123.155 121.300 0.050 0.000 2.936 101 W HA 0.725 5.385 4.660 0.000 0.000 0.338 101 W C 0.376 176.948 176.519 0.087 0.000 1.121 101 W CA -0.945 56.411 57.345 0.019 0.000 1.209 101 W CB 1.757 31.157 29.460 -0.101 0.000 1.420 101 W HN 0.761 nan 8.180 nan 0.000 0.516 102 G N 1.196 110.204 108.800 0.347 0.000 2.621 102 G HA2 0.270 4.230 3.960 0.000 0.000 0.271 102 G HA3 0.270 4.230 3.960 0.000 0.000 0.271 102 G C 0.663 175.801 174.900 0.396 0.000 1.236 102 G CA -0.356 44.915 45.100 0.284 0.000 0.958 102 G HN 0.510 nan 8.290 nan 0.000 0.512 103 Q N -0.394 119.570 119.800 0.273 0.000 2.378 103 Q HA 0.217 4.557 4.340 0.000 0.000 0.205 103 Q C 0.927 177.070 176.000 0.239 0.000 0.954 103 Q CA 0.957 56.918 55.803 0.263 0.000 0.901 103 Q CB -0.334 28.491 28.738 0.144 0.000 0.981 103 Q HN 1.769 nan 8.270 nan 0.000 0.483 104 G N 0.390 109.283 108.800 0.155 0.000 2.690 104 G HA2 -0.131 3.829 3.960 0.000 0.000 0.686 104 G HA3 -0.131 3.829 3.960 0.000 0.000 0.686 104 G C -0.855 174.023 174.900 -0.035 0.000 1.277 104 G CA -0.267 44.751 45.100 -0.136 0.000 0.799 104 G HN 0.250 nan 8.290 nan 0.000 0.613 105 T N 0.530 115.088 114.554 0.007 0.000 2.848 105 T HA 0.657 5.007 4.350 0.000 0.000 0.285 105 T C 0.229 174.965 174.700 0.061 0.000 0.995 105 T CA 0.155 62.283 62.100 0.048 0.000 0.970 105 T CB 1.786 70.709 68.868 0.093 0.000 0.976 105 T HN 1.187 nan 8.240 nan 0.000 0.441 106 S N 2.026 117.744 115.700 0.030 0.000 2.537 106 S HA 0.617 5.087 4.470 0.000 0.000 0.275 106 S C -0.445 174.189 174.600 0.057 0.000 1.272 106 S CA -0.493 57.736 58.200 0.048 0.000 1.050 106 S CB 0.234 63.434 63.200 -0.001 0.000 0.961 106 S HN 0.500 nan 8.310 nan 0.000 0.496 107 V N 4.636 124.622 119.914 0.120 0.000 2.588 107 V HA 0.501 4.621 4.120 0.000 0.000 0.304 107 V C -0.239 175.914 176.094 0.098 0.000 1.042 107 V CA -0.643 61.703 62.300 0.077 0.000 0.877 107 V CB 2.198 34.039 31.823 0.030 0.000 0.996 107 V HN 0.940 nan 8.190 nan 0.000 0.425 108 T N 4.049 118.634 114.554 0.053 0.000 2.812 108 T HA 0.537 4.887 4.350 0.000 0.000 0.282 108 T C -0.535 174.222 174.700 0.095 0.000 0.990 108 T CA -0.367 61.776 62.100 0.073 0.000 0.960 108 T CB 1.625 70.498 68.868 0.008 0.000 0.948 108 T HN 0.331 nan 8.240 nan 0.000 0.438 109 V N 3.388 123.373 119.914 0.118 0.000 2.328 109 V HA 0.767 4.887 4.120 0.000 0.000 0.278 109 V C 0.042 176.218 176.094 0.136 0.000 1.021 109 V CA -0.332 62.029 62.300 0.101 0.000 0.838 109 V CB 1.015 32.884 31.823 0.076 0.000 0.999 109 V HN 0.923 nan 8.190 nan 0.000 0.447 110 S N 2.970 118.763 115.700 0.154 0.000 2.552 110 S HA 0.382 4.852 4.470 0.000 0.000 0.272 110 S C 0.443 175.112 174.600 0.115 0.000 1.150 110 S CA -0.256 58.044 58.200 0.167 0.000 0.849 110 S CB 2.285 65.689 63.200 0.340 0.000 1.113 110 S HN 0.502 nan 8.310 nan 0.000 0.458 111 S N 1.455 117.181 115.700 0.042 0.000 2.575 111 S HA 0.385 4.855 4.470 0.000 0.000 0.215 111 S C 0.790 175.358 174.600 -0.052 0.000 0.966 111 S CA 0.296 58.498 58.200 0.004 0.000 0.911 111 S CB -0.068 63.124 63.200 -0.013 0.000 0.780 111 S HN 0.945 nan 8.310 nan 0.000 0.514 112 A N 2.366 125.098 122.820 -0.146 0.000 2.445 112 A HA 0.329 4.649 4.320 0.000 0.000 0.242 112 A C 0.330 177.790 177.584 -0.208 0.000 1.075 112 A CA -0.098 51.713 52.037 -0.378 0.000 0.777 112 A CB 0.289 18.688 19.000 -1.001 0.000 1.013 112 A HN 0.107 nan 8.150 nan 0.000 0.493 113 K N 1.648 121.958 120.400 -0.151 0.000 2.270 113 K HA 0.235 4.555 4.320 0.000 0.000 0.276 113 K C 0.057 176.767 176.600 0.184 0.000 1.023 113 K CA 0.041 56.342 56.287 0.024 0.000 0.955 113 K CB 0.477 32.981 32.500 0.008 0.000 0.975 113 K HN 0.674 nan 8.250 nan 0.000 0.471 114 T N 2.662 117.368 114.554 0.252 0.000 2.853 114 T HA 0.129 4.479 4.350 0.000 0.000 0.298 114 T C -0.067 174.793 174.700 0.266 0.000 0.978 114 T CA 0.333 62.632 62.100 0.331 0.000 1.152 114 T CB 0.167 69.163 68.868 0.213 0.000 0.914 114 T HN 0.367 nan 8.240 nan 0.000 0.539 115 T N 6.661 121.419 114.554 0.340 0.000 2.928 115 T HA 0.450 4.800 4.350 0.000 0.000 0.296 115 T C -2.578 172.275 174.700 0.255 0.000 1.000 115 T CA -1.268 60.976 62.100 0.240 0.000 0.989 115 T CB 1.967 70.947 68.868 0.186 0.000 1.005 115 T HN 0.318 nan 8.240 nan 0.000 0.442 116 P HA 0.296 nan 4.420 nan 0.000 0.274 116 P C -2.686 174.636 177.300 0.037 0.000 1.237 116 P CA -1.535 61.649 63.100 0.141 0.000 0.793 116 P CB -0.077 31.693 31.700 0.116 0.000 0.977 117 P HA 0.156 nan 4.420 nan 0.000 0.276 117 P C -0.591 176.642 177.300 -0.112 0.000 1.244 117 P CA -0.226 62.825 63.100 -0.081 0.000 0.801 117 P CB 0.699 32.236 31.700 -0.272 0.000 1.006 118 S N 0.247 115.843 115.700 -0.173 0.000 2.449 118 S HA 0.391 4.861 4.470 0.000 0.000 0.310 118 S C -0.249 173.995 174.600 -0.595 0.000 1.096 118 S CA -0.592 57.386 58.200 -0.372 0.000 1.095 118 S CB 0.845 63.797 63.200 -0.414 0.000 1.007 118 S HN 0.190 nan 8.310 nan 0.000 0.474 119 V N 4.743 124.338 119.914 -0.532 0.000 2.357 119 V HA 0.404 4.524 4.120 0.000 0.000 0.284 119 V C -1.401 174.471 176.094 -0.371 0.000 1.018 119 V CA -0.661 61.398 62.300 -0.401 0.000 0.841 119 V CB 0.470 32.161 31.823 -0.219 0.000 0.991 119 V HN 0.768 nan 8.190 nan 0.000 0.437 120 Y N 6.492 126.803 120.300 0.017 0.000 2.328 120 Y HA 0.502 5.052 4.550 0.000 0.000 0.337 120 Y C -2.105 173.820 175.900 0.041 0.000 0.966 120 Y CA -3.459 54.659 58.100 0.031 0.000 1.136 120 Y CB 1.593 40.076 38.460 0.039 0.000 1.170 120 Y HN 0.423 nan 8.280 nan 0.000 0.470 121 P HA 0.227 nan 4.420 nan 0.000 0.281 121 P C -0.904 176.487 177.300 0.151 0.000 1.252 121 P CA -0.123 63.072 63.100 0.159 0.000 0.778 121 P CB 1.400 33.186 31.700 0.144 0.000 0.895 122 L N 2.845 124.150 121.223 0.136 0.000 2.313 122 L HA 0.565 4.905 4.340 0.000 0.000 0.273 122 L C 0.663 177.543 176.870 0.018 0.000 1.028 122 L CA -0.737 54.155 54.840 0.086 0.000 0.871 122 L CB 1.156 43.270 42.059 0.091 0.000 1.242 122 L HN 0.351 nan 8.230 nan 0.000 0.434 123 A N 4.511 127.346 122.820 0.026 0.000 2.282 123 A HA 0.845 5.165 4.320 0.000 0.000 0.319 123 A C -2.427 175.161 177.584 0.006 0.000 1.121 123 A CA -1.567 50.456 52.037 -0.022 0.000 0.836 123 A CB 0.456 19.549 19.000 0.155 0.000 1.146 123 A HN 0.367 nan 8.150 nan 0.000 0.494 124 P HA 0.210 nan 4.420 nan 0.000 0.269 124 P C 0.535 177.874 177.300 0.066 0.000 1.217 124 P CA 0.347 63.464 63.100 0.029 0.000 0.783 124 P CB 0.420 32.151 31.700 0.052 0.000 0.898 125 G N 0.467 109.295 108.800 0.046 0.000 2.484 125 G HA2 0.111 4.071 3.960 0.000 0.000 0.235 125 G HA3 0.111 4.071 3.960 0.000 0.000 0.235 125 G C 1.218 176.154 174.900 0.061 0.000 1.282 125 G CA 0.115 45.242 45.100 0.046 0.000 0.857 125 G HN 0.535 nan 8.290 nan 0.000 0.571 126 S N 0.987 116.721 115.700 0.057 0.000 2.440 126 S HA -0.079 4.391 4.470 0.000 0.000 0.238 126 S C 2.248 176.876 174.600 0.046 0.000 1.010 126 S CA 1.383 59.618 58.200 0.058 0.000 0.972 126 S CB -0.095 63.133 63.200 0.046 0.000 0.774 126 S HN 0.956 nan 8.310 nan 0.000 0.501 127 A N 2.018 124.861 122.820 0.037 0.000 1.924 127 A HA 0.624 4.944 4.320 0.000 0.000 0.211 127 A C 1.792 179.396 177.584 0.033 0.000 1.198 127 A CA 0.961 53.016 52.037 0.030 0.000 0.657 127 A CB -1.377 17.636 19.000 0.022 0.000 0.852 127 A HN 1.339 nan 8.150 nan 0.000 0.454 128 A N -1.472 121.369 122.820 0.036 0.000 5.576 128 A HA -0.191 4.129 4.320 0.000 0.000 0.607 128 A C 0.480 178.082 177.584 0.030 0.000 1.614 128 A CA 1.757 53.815 52.037 0.036 0.000 1.893 128 A CB -0.748 18.284 19.000 0.052 0.000 1.543 128 A HN 0.931 nan 8.150 nan 0.000 0.707 129 Q N -1.159 118.661 119.800 0.034 0.000 3.088 129 Q HA 0.301 4.641 4.340 0.000 0.000 0.205 129 Q C -0.766 175.254 176.000 0.033 0.000 0.782 129 Q CA 0.483 56.303 55.803 0.028 0.000 0.897 129 Q CB 0.676 29.426 28.738 0.020 0.000 1.495 129 Q HN 0.937 nan 8.270 nan 0.000 0.459 130 T N 3.578 118.156 114.554 0.039 0.000 2.906 130 T HA 0.329 4.679 4.350 0.000 0.000 0.320 130 T C 0.530 175.250 174.700 0.033 0.000 1.088 130 T CA 0.474 62.600 62.100 0.044 0.000 1.120 130 T CB 0.250 69.144 68.868 0.043 0.000 1.000 130 T HN 0.774 nan 8.240 nan 0.000 0.550 131 N N -0.655 118.067 118.700 0.036 0.000 3.386 131 N HA 0.025 4.765 4.740 0.000 0.000 0.305 131 N C -1.379 174.148 175.510 0.029 0.000 1.380 131 N CA -0.790 52.276 53.050 0.027 0.000 0.832 131 N CB 1.026 39.525 38.487 0.020 0.000 1.714 131 N HN 0.476 nan 8.380 nan 0.000 0.419 132 S N 0.415 116.128 115.700 0.021 0.000 2.481 132 S HA 0.523 4.993 4.470 0.000 0.000 0.276 132 S C -0.183 174.428 174.600 0.018 0.000 1.247 132 S CA -0.182 58.030 58.200 0.020 0.000 1.053 132 S CB -0.990 62.219 63.200 0.014 0.000 0.925 132 S HN 0.505 nan 8.310 nan 0.000 0.491 133 M N 2.844 122.457 119.600 0.022 0.000 4.047 133 M HA -0.126 4.354 4.480 0.000 0.000 0.157 133 M C -0.914 175.394 176.300 0.013 0.000 1.532 133 M CA 0.220 55.528 55.300 0.013 0.000 1.097 133 M CB -1.882 30.718 32.600 0.001 0.000 1.346 133 M HN 0.531 nan 8.290 nan 0.000 0.190 134 V N 4.184 124.101 119.914 0.005 0.000 2.769 134 V HA 0.877 4.997 4.120 0.000 0.000 0.312 134 V C -0.098 175.939 176.094 -0.096 0.000 1.061 134 V CA -0.026 62.266 62.300 -0.013 0.000 0.931 134 V CB 2.570 34.426 31.823 0.054 0.000 1.010 134 V HN 0.938 nan 8.190 nan 0.000 0.433 135 T N 7.378 121.861 114.554 -0.117 0.000 2.823 135 T HA 0.679 5.029 4.350 0.000 0.000 0.279 135 T C -0.918 173.639 174.700 -0.237 0.000 0.998 135 T CA -0.372 61.631 62.100 -0.161 0.000 0.994 135 T CB 1.071 69.888 68.868 -0.084 0.000 0.960 135 T HN 0.459 nan 8.240 nan 0.000 0.448 136 L N 1.544 122.569 121.223 -0.331 0.000 2.257 136 L HA 0.985 5.325 4.340 0.000 0.000 0.257 136 L C 0.575 177.323 176.870 -0.204 0.000 1.033 136 L CA -0.718 53.913 54.840 -0.349 0.000 0.835 136 L CB 1.479 43.202 42.059 -0.560 0.000 1.398 136 L HN 0.877 nan 8.230 nan 0.000 0.429 137 G N -0.604 108.216 108.800 0.033 0.000 2.550 137 G HA2 0.600 4.560 3.960 0.000 0.000 0.293 137 G HA3 0.600 4.560 3.960 0.000 0.000 0.293 137 G C -1.717 173.447 174.900 0.439 0.000 1.402 137 G CA -0.329 44.958 45.100 0.313 0.000 0.784 137 G HN 0.859 nan 8.290 nan 0.000 0.482 138 c N -1.014 117.826 118.600 0.399 0.000 2.686 138 c HA 0.804 5.374 4.570 0.000 0.000 0.318 138 c C -0.834 173.357 174.090 0.168 0.000 1.160 138 c CA -1.115 55.333 56.329 0.199 0.000 1.396 138 c CB 0.517 43.027 42.510 0.001 0.000 1.924 138 c HN 0.914 nan 8.230 nan 0.000 0.471 139 L N 3.328 124.649 121.223 0.164 0.000 2.272 139 L HA 0.770 5.110 4.340 0.000 0.000 0.289 139 L C -0.495 176.431 176.870 0.093 0.000 1.032 139 L CA -0.274 54.672 54.840 0.176 0.000 0.810 139 L CB 1.434 43.649 42.059 0.259 0.000 1.205 139 L HN 0.715 nan 8.230 nan 0.000 0.422 140 V N 5.954 125.918 119.914 0.083 0.000 2.293 140 V HA 0.466 4.586 4.120 0.000 0.000 0.275 140 V C -0.024 176.172 176.094 0.170 0.000 1.021 140 V CA -0.663 61.648 62.300 0.018 0.000 0.815 140 V CB 0.791 32.585 31.823 -0.048 0.000 1.025 140 V HN 0.809 nan 8.190 nan 0.000 0.448 141 K N 3.196 123.658 120.400 0.104 0.000 2.267 141 K HA 0.689 5.010 4.320 0.000 0.000 0.246 141 K C 0.706 177.400 176.600 0.158 0.000 0.954 141 K CA 0.093 56.484 56.287 0.173 0.000 0.824 141 K CB 1.905 34.531 32.500 0.209 0.000 1.167 141 K HN 0.879 nan 8.250 nan 0.000 0.431 142 G N 2.512 111.376 108.800 0.107 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 -0.778 174.182 174.900 0.101 0.000 1.067 142 G CA 1.063 46.202 45.100 0.064 0.000 0.902 142 G HN 0.674 nan 8.290 nan 0.000 0.500 143 Y N -2.345 117.985 120.300 0.050 0.000 2.587 143 Y HA 0.888 5.438 4.550 0.000 0.000 0.337 143 Y C -0.544 175.504 175.900 0.248 0.000 1.065 143 Y CA -3.150 54.957 58.100 0.010 0.000 1.126 143 Y CB 1.540 39.816 38.460 -0.306 0.000 1.279 143 Y HN 0.440 nan 8.280 nan 0.000 0.489 144 F N 2.996 123.103 119.950 0.263 0.000 2.654 144 F HA 0.617 5.144 4.527 -0.000 0.000 0.314 144 F C -3.034 173.040 175.800 0.457 0.000 1.116 144 F CA -1.990 56.207 58.000 0.328 0.000 1.017 144 F CB 2.381 41.472 39.000 0.152 0.000 1.285 144 F HN 0.472 nan 8.300 nan 0.000 0.448 145 P HA 0.249 nan 4.420 nan 0.000 0.301 145 P C -1.002 176.239 177.300 -0.098 0.000 1.309 145 P CA -0.274 62.252 63.100 -0.956 0.000 0.782 145 P CB 1.304 32.469 31.700 -0.891 0.000 1.282 146 E N 0.225 120.239 120.200 -0.309 0.000 2.374 146 E HA 0.264 4.614 4.350 0.000 0.000 0.260 146 E C -1.783 174.762 176.600 -0.093 0.000 1.101 146 E CA -1.170 55.112 56.400 -0.197 0.000 0.907 146 E CB 0.097 29.490 29.700 -0.511 0.000 1.014 146 E HN 0.422 nan 8.360 nan 0.000 0.427 147 P HA 0.353 nan 4.420 nan 0.000 0.286 147 P C -0.923 176.377 177.300 0.000 0.000 1.292 147 P CA -0.578 62.505 63.100 -0.028 0.000 0.842 147 P CB 1.487 33.158 31.700 -0.048 0.000 1.207 148 V N 0.254 120.108 119.914 -0.099 0.000 2.789 148 V HA 0.475 4.595 4.120 0.000 0.000 0.311 148 V C -0.022 175.989 176.094 -0.138 0.000 1.073 148 V CA -0.348 61.825 62.300 -0.212 0.000 0.921 148 V CB 2.265 33.731 31.823 -0.596 0.000 1.009 148 V HN 0.864 nan 8.190 nan 0.000 0.426 149 T N 2.018 116.499 114.554 -0.121 0.000 2.855 149 T HA 0.849 5.199 4.350 0.000 0.000 0.281 149 T C -0.901 173.724 174.700 -0.125 0.000 1.007 149 T CA -0.702 61.341 62.100 -0.095 0.000 1.009 149 T CB 1.719 70.546 68.868 -0.069 0.000 0.983 149 T HN 0.375 nan 8.240 nan 0.000 0.455 150 V N 2.884 122.729 119.914 -0.116 0.000 2.656 150 V HA 0.829 4.949 4.120 0.000 0.000 0.307 150 V C 0.288 176.284 176.094 -0.163 0.000 1.051 150 V CA -0.715 61.479 62.300 -0.178 0.000 0.893 150 V CB 1.841 33.561 31.823 -0.171 0.000 0.999 150 V HN 1.339 nan 8.190 nan 0.000 0.426 151 T N -0.239 114.164 114.554 -0.251 0.000 2.883 151 T HA 0.733 5.083 4.350 0.000 0.000 0.296 151 T C -1.600 172.912 174.700 -0.313 0.000 1.117 151 T CA -0.719 61.291 62.100 -0.150 0.000 1.006 151 T CB 1.907 70.736 68.868 -0.067 0.000 1.191 151 T HN 0.453 nan 8.240 nan 0.000 0.508 152 W N 0.850 122.135 121.300 -0.024 0.000 2.587 152 W HA 0.569 5.229 4.660 0.000 0.000 0.324 152 W C 0.135 176.650 176.519 -0.007 0.000 1.040 152 W CA -0.379 56.956 57.345 -0.016 0.000 1.222 152 W CB 0.992 30.437 29.460 -0.025 0.000 1.381 152 W HN 0.811 nan 8.180 nan 0.000 0.483 153 N N 1.906 120.724 118.700 0.197 0.000 2.716 153 N HA -0.268 4.472 4.740 0.000 0.000 0.250 153 N C 0.575 176.130 175.510 0.074 0.000 1.033 153 N CA 1.783 54.910 53.050 0.128 0.000 0.727 153 N CB -1.497 37.077 38.487 0.146 0.000 0.950 153 N HN 0.583 nan 8.380 nan 0.000 0.541 154 S N -2.540 113.181 115.700 0.035 0.000 3.587 154 S HA -0.215 4.255 4.470 0.000 0.000 0.337 154 S C 1.312 175.927 174.600 0.025 0.000 1.119 154 S CA 2.066 60.273 58.200 0.012 0.000 0.976 154 S CB -1.391 61.815 63.200 0.011 0.000 0.922 154 S HN 1.914 nan 8.310 nan 0.000 0.503 155 G N -0.780 108.050 108.800 0.050 0.000 2.258 155 G HA2 -0.342 3.618 3.960 0.000 0.000 0.233 155 G HA3 -0.342 3.618 3.960 0.000 0.000 0.233 155 G C 1.295 176.229 174.900 0.057 0.000 1.006 155 G CA 1.245 46.375 45.100 0.051 0.000 0.620 155 G HN 2.041 nan 8.290 nan 0.000 0.511 156 S N 0.027 115.763 115.700 0.059 0.000 2.370 156 S HA 0.110 4.580 4.470 0.000 0.000 0.226 156 S C 1.290 175.923 174.600 0.054 0.000 1.033 156 S CA 1.221 59.452 58.200 0.051 0.000 1.011 156 S CB -0.171 63.060 63.200 0.052 0.000 0.852 156 S HN 0.694 nan 8.310 nan 0.000 0.457 157 L N 2.051 123.326 121.223 0.086 0.000 2.282 157 L HA 0.343 4.683 4.340 0.000 0.000 0.287 157 L C 1.140 178.048 176.870 0.064 0.000 1.075 157 L CA -0.266 54.614 54.840 0.066 0.000 0.839 157 L CB 1.213 43.327 42.059 0.092 0.000 1.219 157 L HN 0.330 nan 8.230 nan 0.000 0.434 158 S N 0.837 116.546 115.700 0.016 0.000 2.599 158 S HA 0.064 4.534 4.470 0.000 0.000 0.236 158 S C 0.887 175.456 174.600 -0.052 0.000 1.077 158 S CA 0.121 58.322 58.200 0.002 0.000 0.906 158 S CB 0.416 63.617 63.200 0.002 0.000 0.804 158 S HN 0.666 nan 8.310 nan 0.000 0.497 159 S N 0.008 115.670 115.700 -0.063 0.000 2.584 159 S HA 0.573 5.043 4.470 0.000 0.000 0.273 159 S C 1.061 175.578 174.600 -0.139 0.000 1.311 159 S CA 0.307 58.450 58.200 -0.094 0.000 1.034 159 S CB 0.784 63.946 63.200 -0.064 0.000 0.939 159 S HN 1.312 nan 8.310 nan 0.000 0.513 160 G N 0.514 109.202 108.800 -0.186 0.000 2.143 160 G HA2 -0.196 3.764 3.960 0.000 0.000 0.249 160 G HA3 -0.196 3.764 3.960 0.000 0.000 0.249 160 G C -0.107 174.607 174.900 -0.312 0.000 0.981 160 G CA 0.021 44.995 45.100 -0.210 0.000 0.665 160 G HN 1.125 nan 8.290 nan 0.000 0.528 161 V N 1.985 121.678 119.914 -0.368 0.000 2.483 161 V HA 0.655 4.775 4.120 0.000 0.000 0.295 161 V C -0.126 175.670 176.094 -0.497 0.000 1.035 161 V CA -0.860 61.238 62.300 -0.337 0.000 0.896 161 V CB 1.714 33.458 31.823 -0.133 0.000 0.986 161 V HN 0.348 nan 8.190 nan 0.000 0.447 162 H N 2.085 121.083 119.070 -0.121 0.000 2.823 162 H HA 0.433 4.989 4.556 0.000 0.000 0.332 162 H C -0.708 174.391 175.328 -0.381 0.000 0.980 162 H CA -0.381 55.494 56.048 -0.289 0.000 1.286 162 H CB 2.150 31.702 29.762 -0.351 0.000 1.541 162 H HN 0.543 nan 8.280 nan 0.000 0.521 163 T N 4.814 119.200 114.554 -0.280 0.000 2.786 163 T HA 0.338 4.688 4.350 0.000 0.000 0.283 163 T C 0.075 174.577 174.700 -0.330 0.000 0.992 163 T CA -0.553 61.442 62.100 -0.174 0.000 0.954 163 T CB 0.308 69.168 68.868 -0.013 0.000 0.934 163 T HN 0.169 nan 8.240 nan 0.000 0.440 164 F N 3.381 123.400 119.950 0.115 0.000 2.384 164 F HA 0.421 4.948 4.527 0.000 0.000 0.338 164 F C -1.797 174.054 175.800 0.084 0.000 1.103 164 F CA -2.560 55.495 58.000 0.091 0.000 1.157 164 F CB 0.061 39.111 39.000 0.085 0.000 1.167 164 F HN 0.314 nan 8.300 nan 0.000 0.529 165 P HA 0.132 nan 4.420 nan 0.000 0.265 165 P C -0.760 176.650 177.300 0.183 0.000 1.193 165 P CA -0.183 63.010 63.100 0.156 0.000 0.765 165 P CB 0.487 32.264 31.700 0.128 0.000 0.823 166 A N 3.041 125.955 122.820 0.156 0.000 2.466 166 A HA 0.347 4.667 4.320 0.000 0.000 0.238 166 A C -0.160 177.570 177.584 0.243 0.000 1.074 166 A CA 0.070 52.228 52.037 0.203 0.000 0.774 166 A CB 0.058 19.137 19.000 0.132 0.000 1.015 166 A HN 0.389 nan 8.150 nan 0.000 0.498 167 V N 2.670 122.741 119.914 0.262 0.000 2.588 167 V HA 0.384 4.504 4.120 0.000 0.000 0.304 167 V C -0.408 175.772 176.094 0.143 0.000 1.042 167 V CA -0.553 61.867 62.300 0.201 0.000 0.877 167 V CB 1.492 33.381 31.823 0.110 0.000 0.996 167 V HN 0.842 nan 8.190 nan 0.000 0.425 168 L N 4.214 125.446 121.223 0.015 0.000 2.292 168 L HA 0.679 5.019 4.340 0.000 0.000 0.284 168 L C -0.314 176.451 176.870 -0.175 0.000 1.065 168 L CA 0.542 55.193 54.840 -0.316 0.000 0.806 168 L CB 1.301 43.077 42.059 -0.472 0.000 1.175 168 L HN 0.862 nan 8.230 nan 0.000 0.431 169 Q N 2.954 122.639 119.800 -0.191 0.000 2.268 169 Q HA 0.408 4.748 4.340 0.000 0.000 0.266 169 Q C -0.503 175.419 176.000 -0.130 0.000 1.006 169 Q CA -0.275 55.457 55.803 -0.119 0.000 0.824 169 Q CB 1.693 30.391 28.738 -0.067 0.000 1.306 169 Q HN 0.718 nan 8.270 nan 0.000 0.424 170 S N 4.273 119.904 115.700 -0.115 0.000 3.631 170 S HA -0.179 4.291 4.470 0.000 0.000 0.366 170 S C -0.367 174.139 174.600 -0.157 0.000 0.993 170 S CA 1.105 59.238 58.200 -0.113 0.000 1.167 170 S CB -1.293 61.860 63.200 -0.079 0.000 0.909 170 S HN 1.000 nan 8.310 nan 0.000 0.478 171 D N -2.078 118.192 120.400 -0.217 0.000 2.946 171 D HA -0.200 4.440 4.640 0.000 0.000 0.202 171 D C -0.062 176.046 176.300 -0.320 0.000 1.068 171 D CA 1.658 55.465 54.000 -0.322 0.000 1.011 171 D CB -1.114 39.499 40.800 -0.311 0.000 1.105 171 D HN 0.638 nan 8.370 nan 0.000 0.425 172 L N -0.110 120.963 121.223 -0.249 0.000 2.381 172 L HA 0.484 4.824 4.340 0.000 0.000 0.268 172 L C -0.273 176.402 176.870 -0.326 0.000 0.997 172 L CA -1.055 53.667 54.840 -0.197 0.000 0.818 172 L CB 1.460 43.459 42.059 -0.099 0.000 1.310 172 L HN -0.234 nan 8.230 nan 0.000 0.416 173 Y N 0.444 120.540 120.300 -0.340 0.000 2.320 173 Y HA 0.529 5.079 4.550 -0.000 0.000 0.324 173 Y C 0.372 175.979 175.900 -0.488 0.000 1.190 173 Y CA -0.276 57.515 58.100 -0.515 0.000 1.215 173 Y CB 2.050 39.933 38.460 -0.962 0.000 1.221 173 Y HN 0.394 nan 8.280 nan 0.000 0.486 174 T N 4.716 119.290 114.554 0.033 0.000 2.916 174 T HA 0.671 5.021 4.350 0.000 0.000 0.298 174 T C -1.426 173.418 174.700 0.241 0.000 1.031 174 T CA -0.685 61.512 62.100 0.160 0.000 0.993 174 T CB 1.167 70.103 68.868 0.112 0.000 1.045 174 T HN 0.471 nan 8.240 nan 0.000 0.454 175 L N 0.230 121.630 121.223 0.295 0.000 2.403 175 L HA 1.043 5.383 4.340 0.000 0.000 0.253 175 L C -0.484 176.524 176.870 0.229 0.000 1.045 175 L CA -0.899 54.096 54.840 0.259 0.000 0.845 175 L CB 1.654 43.871 42.059 0.264 0.000 1.447 175 L HN 0.693 nan 8.230 nan 0.000 0.411 176 S N -0.628 115.241 115.700 0.281 0.000 2.651 176 S HA 0.922 5.392 4.470 0.000 0.000 0.279 176 S C -0.792 174.070 174.600 0.436 0.000 1.148 176 S CA -0.310 58.071 58.200 0.300 0.000 0.837 176 S CB 1.374 64.716 63.200 0.238 0.000 1.138 176 S HN 1.239 nan 8.310 nan 0.000 0.478 177 S N 0.460 116.415 115.700 0.426 0.000 2.546 177 S HA 0.761 5.231 4.470 0.000 0.000 0.272 177 S C -1.005 173.909 174.600 0.522 0.000 1.140 177 S CA -0.347 58.132 58.200 0.465 0.000 0.920 177 S CB 1.284 64.755 63.200 0.451 0.000 1.083 177 S HN 1.480 nan 8.310 nan 0.000 0.476 178 S N 2.475 118.407 115.700 0.387 0.000 2.568 178 S HA 0.878 5.348 4.470 0.000 0.000 0.302 178 S C -0.939 173.561 174.600 -0.166 0.000 1.082 178 S CA -0.748 57.550 58.200 0.163 0.000 1.009 178 S CB 1.625 64.972 63.200 0.246 0.000 1.069 178 S HN 1.094 nan 8.310 nan 0.000 0.500 179 V N 1.523 121.132 119.914 -0.509 0.000 2.808 179 V HA 0.709 4.829 4.120 0.000 0.000 0.308 179 V C -1.122 174.705 176.094 -0.446 0.000 1.099 179 V CA -0.096 61.782 62.300 -0.703 0.000 0.920 179 V CB 2.247 33.180 31.823 -1.484 0.000 1.014 179 V HN 1.137 nan 8.190 nan 0.000 0.425 180 T N 6.130 120.512 114.554 -0.286 0.000 2.792 180 T HA 0.727 5.077 4.350 0.000 0.000 0.280 180 T C -0.605 174.003 174.700 -0.153 0.000 0.990 180 T CA -0.258 61.733 62.100 -0.181 0.000 0.960 180 T CB 1.324 70.140 68.868 -0.086 0.000 0.939 180 T HN 1.188 nan 8.240 nan 0.000 0.439 181 V N 1.360 121.203 119.914 -0.120 0.000 3.159 181 V HA 0.847 4.967 4.120 0.000 0.000 0.308 181 V C -2.953 173.138 176.094 -0.006 0.000 1.190 181 V CA -3.139 59.125 62.300 -0.059 0.000 1.037 181 V CB 2.176 33.971 31.823 -0.045 0.000 1.060 181 V HN 0.559 nan 8.190 nan 0.000 0.437 182 P HA 0.199 nan 4.420 nan 0.000 0.271 182 P C 0.667 178.011 177.300 0.072 0.000 1.216 182 P CA 0.254 63.375 63.100 0.034 0.000 0.776 182 P CB 1.393 33.109 31.700 0.027 0.000 0.881 183 S N 2.106 117.852 115.700 0.076 0.000 2.400 183 S HA -0.166 4.304 4.470 0.000 0.000 0.232 183 S C 1.970 176.624 174.600 0.089 0.000 1.025 183 S CA 1.952 60.218 58.200 0.110 0.000 0.993 183 S CB -0.897 62.353 63.200 0.084 0.000 0.808 183 S HN 0.745 nan 8.310 nan 0.000 0.478 184 S N 1.162 116.896 115.700 0.057 0.000 2.442 184 S HA -0.111 4.359 4.470 0.000 0.000 0.236 184 S C 1.677 176.302 174.600 0.042 0.000 1.007 184 S CA 1.461 59.682 58.200 0.036 0.000 0.965 184 S CB -0.796 62.419 63.200 0.025 0.000 0.773 184 S HN 0.486 nan 8.310 nan 0.000 0.504 185 T N -0.388 114.211 114.554 0.075 0.000 2.894 185 T HA 0.121 4.471 4.350 0.000 0.000 0.258 185 T C -0.014 174.775 174.700 0.148 0.000 1.043 185 T CA 0.584 62.742 62.100 0.096 0.000 1.141 185 T CB -0.133 68.797 68.868 0.104 0.000 0.873 185 T HN 0.660 nan 8.240 nan 0.000 0.449 186 W N 3.195 124.495 121.300 0.000 0.000 2.632 186 W HA 0.432 5.092 4.660 -0.000 0.000 0.328 186 W C -2.259 174.265 176.519 0.009 0.000 1.044 186 W CA -2.366 54.983 57.345 0.007 0.000 1.225 186 W CB 1.594 31.056 29.460 0.003 0.000 1.396 186 W HN -0.167 nan 8.180 nan 0.000 0.499 187 P HA -0.067 nan 4.420 nan 0.000 0.253 187 P C 1.329 178.325 177.300 -0.508 0.000 1.260 187 P CA 0.789 63.072 63.100 -1.362 0.000 0.800 187 P CB 0.557 31.381 31.700 -1.458 0.000 1.162 188 S N 0.128 115.671 115.700 -0.262 0.000 2.372 188 S HA -0.133 4.337 4.470 0.000 0.000 0.227 188 S C 0.953 175.511 174.600 -0.071 0.000 1.044 188 S CA 1.205 59.331 58.200 -0.125 0.000 1.050 188 S CB -0.359 62.806 63.200 -0.058 0.000 0.901 188 S HN 0.138 nan 8.310 nan 0.000 0.447 189 E N 1.035 121.223 120.200 -0.019 0.000 2.221 189 E HA 0.369 4.719 4.350 0.000 0.000 0.268 189 E C -0.641 176.022 176.600 0.105 0.000 0.933 189 E CA -0.393 56.034 56.400 0.044 0.000 0.809 189 E CB 1.360 31.107 29.700 0.077 0.000 1.190 189 E HN 0.143 nan 8.360 nan 0.000 0.406 190 T N 0.979 115.601 114.554 0.114 0.000 2.901 190 T HA 0.280 4.630 4.350 0.000 0.000 0.301 190 T C -0.085 174.762 174.700 0.245 0.000 1.012 190 T CA -0.201 62.002 62.100 0.172 0.000 1.135 190 T CB 0.395 69.334 68.868 0.119 0.000 0.936 190 T HN 0.081 nan 8.240 nan 0.000 0.539 191 V N 4.090 124.212 119.914 0.346 0.000 2.483 191 V HA 0.474 4.594 4.120 0.000 0.000 0.297 191 V C 0.033 176.322 176.094 0.325 0.000 1.027 191 V CA -0.682 61.812 62.300 0.322 0.000 0.855 191 V CB 2.135 34.111 31.823 0.257 0.000 0.995 191 V HN 0.969 nan 8.190 nan 0.000 0.424 192 T N 3.398 118.127 114.554 0.291 0.000 2.861 192 T HA 0.313 4.663 4.350 0.000 0.000 0.287 192 T C -0.631 174.082 174.700 0.023 0.000 1.003 192 T CA -0.335 61.865 62.100 0.167 0.000 0.977 192 T CB 1.579 70.499 68.868 0.086 0.000 0.996 192 T HN 0.781 nan 8.240 nan 0.000 0.448 193 c N 5.187 123.643 118.600 -0.240 0.000 2.285 193 c HA 0.520 5.090 4.570 0.000 0.000 0.335 193 c C -0.339 173.492 174.090 -0.432 0.000 1.267 193 c CA -0.847 55.033 56.329 -0.747 0.000 1.762 193 c CB -1.248 40.804 42.510 -0.764 0.000 2.365 193 c HN 0.773 nan 8.230 nan 0.000 0.527 194 N N 5.396 123.835 118.700 -0.435 0.000 2.446 194 N HA 0.461 5.201 4.740 0.000 0.000 0.265 194 N C -1.092 174.265 175.510 -0.256 0.000 0.975 194 N CA -0.269 52.627 53.050 -0.256 0.000 0.928 194 N CB 1.949 40.332 38.487 -0.173 0.000 1.160 194 N HN 0.496 nan 8.380 nan 0.000 0.495 195 V N 0.885 120.676 119.914 -0.206 0.000 2.495 195 V HA 0.768 4.888 4.120 0.000 0.000 0.298 195 V C -0.155 175.856 176.094 -0.139 0.000 1.031 195 V CA -0.851 61.334 62.300 -0.192 0.000 0.871 195 V CB 1.561 33.256 31.823 -0.213 0.000 0.988 195 V HN 0.776 nan 8.190 nan 0.000 0.432 196 A N 2.738 125.484 122.820 -0.124 0.000 2.355 196 A HA 0.793 5.113 4.320 0.000 0.000 0.317 196 A C -1.116 176.439 177.584 -0.049 0.000 1.094 196 A CA -0.470 51.521 52.037 -0.077 0.000 0.764 196 A CB 1.094 20.053 19.000 -0.069 0.000 1.230 196 A HN 1.017 nan 8.150 nan 0.000 0.448 197 H N 3.333 122.315 119.070 -0.148 0.000 2.761 197 H HA 0.441 4.997 4.556 0.000 0.000 0.263 197 H C -2.567 172.708 175.328 -0.088 0.000 1.292 197 H CA -1.979 53.977 56.048 -0.154 0.000 1.540 197 H CB 1.416 31.076 29.762 -0.170 0.000 1.569 197 H HN 0.312 nan 8.280 nan 0.000 0.510 198 P HA -0.197 nan 4.420 nan 0.000 0.216 198 P C 1.309 178.445 177.300 -0.275 0.000 1.153 198 P CA 2.203 65.189 63.100 -0.189 0.000 0.858 198 P CB 0.227 31.848 31.700 -0.131 0.000 0.789 199 A N -0.238 122.294 122.820 -0.481 0.000 1.978 199 A HA -0.162 4.158 4.320 0.000 0.000 0.220 199 A C 2.097 179.502 177.584 -0.298 0.000 1.170 199 A CA 2.203 54.007 52.037 -0.389 0.000 0.636 199 A CB -1.298 17.456 19.000 -0.410 0.000 0.810 199 A HN 0.365 nan 8.150 nan 0.000 0.448 200 S N -2.169 113.304 115.700 -0.377 0.000 2.554 200 S HA 0.295 4.765 4.470 0.000 0.000 0.226 200 S C 0.463 175.038 174.600 -0.042 0.000 0.980 200 S CA 0.649 58.808 58.200 -0.068 0.000 0.939 200 S CB -0.353 62.950 63.200 0.170 0.000 0.832 200 S HN 0.629 nan 8.310 nan 0.000 0.486 201 S N 1.332 116.976 115.700 -0.093 0.000 3.550 201 S HA -0.125 4.345 4.470 0.000 0.000 0.372 201 S C -0.017 174.570 174.600 -0.022 0.000 0.966 201 S CA 0.957 59.125 58.200 -0.054 0.000 1.229 201 S CB -1.975 61.203 63.200 -0.038 0.000 0.917 201 S HN 0.788 nan 8.310 nan 0.000 0.496 202 T N 2.191 116.741 114.554 -0.008 0.000 2.856 202 T HA 0.582 4.932 4.350 0.000 0.000 0.283 202 T C -0.177 174.517 174.700 -0.010 0.000 1.008 202 T CA -0.680 61.426 62.100 0.011 0.000 0.997 202 T CB 1.628 70.529 68.868 0.054 0.000 0.992 202 T HN 0.191 nan 8.240 nan 0.000 0.454 203 K N 1.683 122.069 120.400 -0.024 0.000 2.507 203 K HA 0.683 5.003 4.320 0.000 0.000 0.251 203 K C -1.675 174.896 176.600 -0.049 0.000 0.943 203 K CA -0.784 55.477 56.287 -0.043 0.000 0.794 203 K CB 2.811 35.287 32.500 -0.039 0.000 1.188 203 K HN 0.369 nan 8.250 nan 0.000 0.428 204 V N 2.671 122.542 119.914 -0.072 0.000 2.709 204 V HA 0.447 4.567 4.120 0.000 0.000 0.308 204 V C -1.744 174.295 176.094 -0.091 0.000 1.062 204 V CA -0.534 61.721 62.300 -0.075 0.000 0.901 204 V CB 1.975 33.746 31.823 -0.088 0.000 1.003 204 V HN 0.701 nan 8.190 nan 0.000 0.425 205 D N 4.840 125.199 120.400 -0.068 0.000 2.391 205 D HA 0.475 5.115 4.640 0.000 0.000 0.245 205 D C -0.972 175.299 176.300 -0.048 0.000 1.069 205 D CA -0.404 53.554 54.000 -0.069 0.000 0.831 205 D CB 2.167 42.942 40.800 -0.040 0.000 1.204 205 D HN 0.454 nan 8.370 nan 0.000 0.503 206 K N 1.779 122.143 120.400 -0.060 0.000 2.535 206 K HA 0.220 4.540 4.320 0.000 0.000 0.253 206 K C -0.640 175.976 176.600 0.027 0.000 0.953 206 K CA -0.699 55.580 56.287 -0.014 0.000 0.863 206 K CB 1.341 33.825 32.500 -0.027 0.000 1.111 206 K HN 0.128 nan 8.250 nan 0.000 0.431 207 K N 4.644 125.087 120.400 0.072 0.000 2.270 207 K HA 0.245 4.565 4.320 0.000 0.000 0.276 207 K C -0.274 176.438 176.600 0.186 0.000 1.023 207 K CA -0.569 55.798 56.287 0.133 0.000 0.955 207 K CB 0.538 33.115 32.500 0.128 0.000 0.975 207 K HN 0.498 nan 8.250 nan 0.000 0.471 208 I N 5.335 126.066 120.570 0.269 0.000 2.363 208 I HA 0.096 4.266 4.170 0.000 0.000 0.292 208 I C -0.258 176.156 176.117 0.495 0.000 1.075 208 I CA -0.343 61.140 61.300 0.304 0.000 1.333 208 I CB 0.527 38.632 38.000 0.175 0.000 1.415 208 I HN 0.291 nan 8.210 nan 0.000 0.502 209 V N 9.222 129.363 119.914 0.377 0.000 2.435 209 V HA 0.365 4.485 4.120 0.000 0.000 0.290 209 V C -1.732 174.588 176.094 0.377 0.000 1.030 209 V CA -1.504 60.995 62.300 0.331 0.000 0.881 209 V CB 1.615 33.543 31.823 0.176 0.000 0.983 209 V HN 0.610 nan 8.190 nan 0.000 0.445 210 P HA 0.152 nan 4.420 nan 0.000 0.269 210 P C -0.207 177.197 177.300 0.173 0.000 1.217 210 P CA -0.248 63.026 63.100 0.291 0.000 0.783 210 P CB 0.404 32.079 31.700 -0.042 0.000 0.898 211 R N 0.272 120.873 120.500 0.169 0.000 2.714 211 R HA -0.087 4.253 4.340 0.000 0.000 0.287 211 R C 0.115 176.473 176.300 0.097 0.000 1.029 211 R CA 0.696 56.859 56.100 0.105 0.000 0.637 211 R CB -2.394 27.948 30.300 0.069 0.000 1.479 211 R HN 0.524 nan 8.270 nan 0.000 0.380 212 D N -0.147 120.312 120.400 0.100 0.000 2.165 212 D HA 0.224 4.864 4.640 0.000 0.000 0.213 212 D C 0.475 176.803 176.300 0.046 0.000 0.983 212 D CA 1.603 55.647 54.000 0.072 0.000 0.881 212 D CB 0.366 41.207 40.800 0.068 0.000 1.028 212 D HN 0.426 nan 8.370 nan 0.000 0.457 213 C N 0.000 119.325 119.300 0.041 0.000 2.653 213 C HA 0.000 4.460 4.460 0.000 0.000 0.325 213 C CA 0.000 59.034 59.018 0.027 0.000 1.963 213 C CB 0.000 27.749 27.740 0.015 0.000 2.134 213 C HN 0.000 nan 8.230 nan 0.000 0.568