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 2wle_1_C DATA FIRST_RESID 5 DATA SEQUENCE MYSEQGINNT INISTTSLTN ATQLTVIGNN NSVYIGNNCK IVSSNIRLKG DATA SEQUENCE NNITLFIADD VEIMGLVCSL HSDCSLQIQA KTTMGNGEIT IAEKGKISIG DATA SEQUENCE KDCMLAHGYE IRNTDMHPIY SLENGERINH GKDVIIGNHV WLGRNVTILK DATA SEQUENCE GVCIPNNVVV GSHTVLYKSF KEPNCVIAGS PAKIVKENIV WGRKMYHSTM DATA SEQUENCE YDDPTLNEFY K 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.395 176.300 0.158 0.000 1.140 5 M CA 0.000 55.374 55.300 0.124 0.000 0.988 5 M CB 0.000 32.735 32.600 0.225 0.000 1.302 6 Y N 0.569 120.863 120.300 -0.010 0.000 2.457 6 Y HA 0.852 5.406 4.550 0.007 0.000 0.333 6 Y C -0.298 175.598 175.900 -0.006 0.000 1.119 6 Y CA -1.116 56.979 58.100 -0.009 0.000 1.143 6 Y CB 1.397 39.851 38.460 -0.010 0.000 1.230 6 Y HN 0.149 nan 8.280 nan 0.000 0.469 7 S N 2.589 118.268 115.700 -0.034 0.000 2.456 7 S HA 0.304 4.778 4.470 0.005 0.000 0.316 7 S C -1.131 173.449 174.600 -0.032 0.000 1.089 7 S CA -0.553 57.584 58.200 -0.106 0.000 1.101 7 S CB 0.754 63.928 63.200 -0.043 0.000 0.995 7 S HN 0.795 nan 8.310 nan 0.000 0.468 8 E N 3.667 123.817 120.200 -0.083 0.000 2.246 8 E HA 0.322 4.675 4.350 0.005 0.000 0.266 8 E C -1.559 175.037 176.600 -0.006 0.000 0.880 8 E CA -0.414 55.993 56.400 0.012 0.000 0.762 8 E CB 1.893 31.642 29.700 0.082 0.000 1.180 8 E HN 0.803 nan 8.360 nan 0.000 0.416 9 Q N 2.895 122.704 119.800 0.014 0.000 2.285 9 Q HA 0.619 4.962 4.340 0.005 0.000 0.269 9 Q C -0.497 175.514 176.000 0.019 0.000 1.030 9 Q CA -0.120 55.687 55.803 0.008 0.000 0.788 9 Q CB 1.585 30.324 28.738 0.002 0.000 1.266 9 Q HN 0.833 nan 8.270 nan 0.000 0.438 10 G N 2.611 111.422 108.800 0.017 0.000 2.265 10 G HA2 0.050 4.013 3.960 0.005 0.000 0.246 10 G HA3 0.050 4.013 3.960 0.005 0.000 0.246 10 G C -1.698 173.216 174.900 0.024 0.000 1.299 10 G CA -0.517 44.596 45.100 0.021 0.000 1.117 10 G HN 0.509 nan 8.290 nan 0.000 0.485 11 I N 1.053 121.639 120.570 0.026 0.000 2.647 11 I HA 0.389 4.562 4.170 0.005 0.000 0.295 11 I C 0.439 176.573 176.117 0.030 0.000 1.078 11 I CA -0.349 60.967 61.300 0.026 0.000 1.048 11 I CB 1.292 39.305 38.000 0.021 0.000 1.239 11 I HN 0.942 nan 8.210 nan 0.000 0.421 12 N N 2.501 121.219 118.700 0.031 0.000 2.725 12 N HA -0.195 4.548 4.740 0.005 0.000 0.249 12 N C -0.443 175.091 175.510 0.040 0.000 1.103 12 N CA 0.321 53.391 53.050 0.033 0.000 0.707 12 N CB -1.038 37.465 38.487 0.028 0.000 1.043 12 N HN 0.544 nan 8.380 nan 0.000 0.553 13 N N 0.547 119.275 118.700 0.047 0.000 2.434 13 N HA 0.256 4.999 4.740 0.005 0.000 0.272 13 N C -0.246 175.303 175.510 0.064 0.000 1.040 13 N CA 0.169 53.253 53.050 0.057 0.000 0.956 13 N CB 1.689 40.217 38.487 0.068 0.000 1.108 13 N HN 0.156 nan 8.380 nan 0.000 0.481 14 T N 2.166 116.756 114.554 0.060 0.000 2.829 14 T HA 0.657 5.010 4.350 0.005 0.000 0.280 14 T C -0.500 174.226 174.700 0.043 0.000 0.999 14 T CA -0.620 61.514 62.100 0.057 0.000 0.983 14 T CB 0.279 69.182 68.868 0.058 0.000 0.968 14 T HN 0.310 nan 8.240 nan 0.000 0.446 15 I N 5.110 125.688 120.570 0.014 0.000 2.468 15 I HA 0.380 4.553 4.170 0.005 0.000 0.284 15 I C -0.838 175.223 176.117 -0.094 0.000 1.038 15 I CA -0.961 60.292 61.300 -0.079 0.000 1.083 15 I CB 1.666 39.533 38.000 -0.223 0.000 1.223 15 I HN 0.519 nan 8.210 nan 0.000 0.443 16 N N 8.266 126.928 118.700 -0.064 0.000 2.524 16 N HA 0.537 5.280 4.740 0.005 0.000 0.261 16 N C -0.874 174.498 175.510 -0.229 0.000 0.998 16 N CA -0.259 52.755 53.050 -0.059 0.000 0.915 16 N CB 2.100 40.665 38.487 0.130 0.000 1.187 16 N HN 0.475 nan 8.380 nan 0.000 0.507 17 I N 0.734 121.164 120.570 -0.234 0.000 2.382 17 I HA 0.164 4.337 4.170 0.005 0.000 0.285 17 I C 0.642 176.635 176.117 -0.207 0.000 1.007 17 I CA -0.627 60.506 61.300 -0.279 0.000 1.142 17 I CB 1.464 39.315 38.000 -0.250 0.000 1.289 17 I HN 0.298 nan 8.210 nan 0.000 0.453 18 S N 3.282 118.840 115.700 -0.237 0.000 2.558 18 S HA -0.041 4.433 4.470 0.005 0.000 0.288 18 S C 1.561 176.103 174.600 -0.098 0.000 1.318 18 S CA 0.298 58.415 58.200 -0.139 0.000 1.056 18 S CB 0.691 63.813 63.200 -0.131 0.000 0.853 18 S HN 0.810 nan 8.310 nan 0.000 0.505 19 T N 0.550 115.069 114.554 -0.059 0.000 3.163 19 T HA -0.029 4.324 4.350 0.005 0.000 0.260 19 T C 1.313 175.991 174.700 -0.037 0.000 1.156 19 T CA 1.091 63.166 62.100 -0.041 0.000 1.072 19 T CB -0.757 68.097 68.868 -0.023 0.000 0.937 19 T HN 0.756 nan 8.240 nan 0.000 0.528 20 T N -1.530 112.998 114.554 -0.043 0.000 3.145 20 T HA 0.399 4.752 4.350 0.005 0.000 0.255 20 T C 0.429 175.103 174.700 -0.043 0.000 1.039 20 T CA -0.593 61.487 62.100 -0.034 0.000 0.928 20 T CB 0.021 68.874 68.868 -0.026 0.000 1.029 20 T HN 0.203 nan 8.240 nan 0.000 0.554 21 S N 1.246 116.909 115.700 -0.061 0.000 2.593 21 S HA 0.732 5.205 4.470 0.005 0.000 0.297 21 S C -0.839 173.728 174.600 -0.054 0.000 1.112 21 S CA -0.748 57.411 58.200 -0.068 0.000 1.043 21 S CB 1.141 64.276 63.200 -0.108 0.000 1.054 21 S HN 0.196 nan 8.310 nan 0.000 0.516 22 L N 2.464 123.660 121.223 -0.044 0.000 2.309 22 L HA 0.495 4.838 4.340 0.005 0.000 0.282 22 L C 1.205 178.055 176.870 -0.033 0.000 1.036 22 L CA 0.131 54.952 54.840 -0.031 0.000 0.806 22 L CB 1.144 43.191 42.059 -0.019 0.000 1.220 22 L HN 0.911 nan 8.230 nan 0.000 0.429 23 T N -2.379 112.160 114.554 -0.025 0.000 3.288 23 T HA 0.244 4.597 4.350 0.005 0.000 0.293 23 T C 0.308 175.005 174.700 -0.005 0.000 1.008 23 T CA -0.707 61.381 62.100 -0.021 0.000 0.929 23 T CB -0.773 68.077 68.868 -0.029 0.000 1.152 23 T HN 0.395 nan 8.240 nan 0.000 0.517 24 N N 2.940 121.639 118.700 -0.003 0.000 2.223 24 N HA 0.325 5.068 4.740 0.005 0.000 0.271 24 N C 1.151 176.664 175.510 0.006 0.000 1.315 24 N CA 1.118 54.169 53.050 0.003 0.000 0.835 24 N CB -0.124 38.365 38.487 0.002 0.000 1.066 24 N HN 0.667 nan 8.380 nan 0.000 0.486 25 A N 0.451 123.276 122.820 0.008 0.000 2.899 25 A HA -0.219 4.104 4.320 0.005 0.000 0.257 25 A C 0.429 178.019 177.584 0.011 0.000 1.335 25 A CA 1.316 53.358 52.037 0.009 0.000 0.924 25 A CB -2.341 16.663 19.000 0.007 0.000 1.105 25 A HN 0.567 nan 8.150 nan 0.000 0.765 26 T N 1.990 116.552 114.554 0.013 0.000 2.829 26 T HA 0.531 4.884 4.350 0.005 0.000 0.282 26 T C -0.112 174.603 174.700 0.024 0.000 0.990 26 T CA -0.340 61.769 62.100 0.015 0.000 1.028 26 T CB 1.130 70.003 68.868 0.009 0.000 0.951 26 T HN 0.382 nan 8.240 nan 0.000 0.460 27 Q N 2.546 122.360 119.800 0.025 0.000 2.314 27 Q HA 0.455 4.798 4.340 0.005 0.000 0.259 27 Q C -0.969 175.056 176.000 0.041 0.000 0.951 27 Q CA -0.755 55.068 55.803 0.034 0.000 0.909 27 Q CB 2.149 30.901 28.738 0.024 0.000 1.236 27 Q HN 0.426 nan 8.270 nan 0.000 0.444 28 L N 2.219 123.484 121.223 0.070 0.000 2.325 28 L HA 0.495 4.838 4.340 0.005 0.000 0.281 28 L C -0.929 176.002 176.870 0.103 0.000 1.004 28 L CA 0.126 55.012 54.840 0.077 0.000 0.823 28 L CB 2.000 44.104 42.059 0.076 0.000 1.236 28 L HN 0.413 nan 8.230 nan 0.000 0.415 29 T N 4.629 119.221 114.554 0.064 0.000 2.812 29 T HA 0.639 4.992 4.350 0.005 0.000 0.282 29 T C -0.974 173.755 174.700 0.048 0.000 0.990 29 T CA -0.376 61.756 62.100 0.053 0.000 0.960 29 T CB 1.466 70.348 68.868 0.022 0.000 0.948 29 T HN 0.315 nan 8.240 nan 0.000 0.438 30 V N 5.410 125.363 119.914 0.065 0.000 2.409 30 V HA 0.530 4.653 4.120 0.005 0.000 0.290 30 V C -0.515 175.602 176.094 0.038 0.000 1.017 30 V CA -0.709 61.624 62.300 0.054 0.000 0.841 30 V CB 1.278 33.153 31.823 0.086 0.000 1.003 30 V HN 0.812 nan 8.190 nan 0.000 0.426 31 I N 4.593 125.175 120.570 0.020 0.000 2.439 31 I HA 0.847 5.020 4.170 0.005 0.000 0.283 31 I C 0.601 176.728 176.117 0.017 0.000 1.023 31 I CA -0.040 61.269 61.300 0.015 0.000 1.100 31 I CB 1.639 39.642 38.000 0.007 0.000 1.238 31 I HN 0.850 nan 8.210 nan 0.000 0.445 32 G N 5.304 114.118 108.800 0.022 0.000 2.302 32 G HA2 -0.010 3.953 3.960 0.005 0.000 0.264 32 G HA3 -0.010 3.953 3.960 0.005 0.000 0.264 32 G C -1.914 173.003 174.900 0.028 0.000 1.335 32 G CA -0.813 44.301 45.100 0.024 0.000 0.982 32 G HN 0.418 nan 8.290 nan 0.000 0.473 33 N N 0.336 119.053 118.700 0.028 0.000 2.238 33 N HA 0.578 5.322 4.740 0.005 0.000 0.302 33 N C 0.217 175.746 175.510 0.031 0.000 1.072 33 N CA -0.103 52.964 53.050 0.029 0.000 0.792 33 N CB 1.669 40.171 38.487 0.025 0.000 1.425 33 N HN 0.937 nan 8.380 nan 0.000 0.478 34 N N 0.087 118.806 118.700 0.032 0.000 2.815 34 N HA -0.173 4.570 4.740 0.005 0.000 0.249 34 N C -1.275 174.257 175.510 0.037 0.000 1.114 34 N CA 0.357 53.426 53.050 0.032 0.000 0.717 34 N CB -0.602 37.901 38.487 0.027 0.000 1.074 34 N HN 0.502 nan 8.380 nan 0.000 0.555 35 N N -0.093 118.632 118.700 0.041 0.000 2.492 35 N HA 0.440 5.183 4.740 0.005 0.000 0.289 35 N C -0.971 174.571 175.510 0.054 0.000 1.133 35 N CA -0.083 52.995 53.050 0.046 0.000 0.961 35 N CB 1.725 40.239 38.487 0.044 0.000 1.186 35 N HN 0.065 nan 8.380 nan 0.000 0.493 36 S N 0.402 116.139 115.700 0.062 0.000 2.614 36 S HA 0.458 4.931 4.470 0.005 0.000 0.288 36 S C -0.609 174.045 174.600 0.090 0.000 1.137 36 S CA -0.696 57.550 58.200 0.077 0.000 0.992 36 S CB 1.745 64.997 63.200 0.086 0.000 1.026 36 S HN 0.217 nan 8.310 nan 0.000 0.486 37 V N 4.002 123.962 119.914 0.076 0.000 2.444 37 V HA 0.495 4.618 4.120 0.005 0.000 0.294 37 V C -1.386 174.759 176.094 0.084 0.000 1.022 37 V CA -0.621 61.712 62.300 0.056 0.000 0.850 37 V CB 1.331 33.140 31.823 -0.024 0.000 0.992 37 V HN 0.884 nan 8.190 nan 0.000 0.426 38 Y N 5.938 126.219 120.300 -0.032 0.000 2.391 38 Y HA 0.759 5.309 4.550 -0.001 0.000 0.341 38 Y C -0.759 175.006 175.900 -0.225 0.000 0.965 38 Y CA -0.933 57.107 58.100 -0.101 0.000 1.067 38 Y CB 1.645 40.087 38.460 -0.032 0.000 1.199 38 Y HN 0.544 nan 8.280 nan 0.000 0.450 39 I N 6.431 126.373 120.570 -1.047 0.000 2.468 39 I HA 0.443 4.616 4.170 0.005 0.000 0.285 39 I C 0.525 176.008 176.117 -1.058 0.000 1.039 39 I CA -0.731 60.071 61.300 -0.830 0.000 1.074 39 I CB 1.724 39.464 38.000 -0.434 0.000 1.228 39 I HN 0.859 nan 8.210 nan 0.000 0.436 40 G N 4.774 113.110 108.800 -0.773 0.000 2.485 40 G HA2 0.213 4.176 3.960 0.005 0.000 0.260 40 G HA3 0.213 4.176 3.960 0.005 0.000 0.260 40 G C -0.242 174.536 174.900 -0.203 0.000 1.459 40 G CA -0.555 44.317 45.100 -0.379 0.000 1.060 40 G HN 0.675 nan 8.290 nan 0.000 0.546 41 N N 0.459 119.119 118.700 -0.067 0.000 2.529 41 N HA 0.205 4.948 4.740 0.005 0.000 0.278 41 N C -0.133 175.351 175.510 -0.044 0.000 1.146 41 N CA -0.393 52.628 53.050 -0.048 0.000 0.980 41 N CB 0.569 39.053 38.487 -0.005 0.000 1.124 41 N HN 0.455 nan 8.380 nan 0.000 0.458 42 N N -0.529 118.145 118.700 -0.043 0.000 2.747 42 N HA -0.176 4.567 4.740 0.005 0.000 0.249 42 N C -1.091 174.397 175.510 -0.036 0.000 1.107 42 N CA 0.466 53.498 53.050 -0.030 0.000 0.707 42 N CB -1.684 36.795 38.487 -0.014 0.000 1.054 42 N HN 0.393 nan 8.380 nan 0.000 0.555 43 C N 0.788 120.053 119.300 -0.058 0.000 2.443 43 C HA 0.407 4.870 4.460 0.005 0.000 0.369 43 C C 1.015 175.978 174.990 -0.047 0.000 1.241 43 C CA -0.478 58.505 59.018 -0.059 0.000 2.413 43 C CB 1.125 28.807 27.740 -0.096 0.000 2.451 43 C HN 0.135 nan 8.230 nan 0.000 0.595 44 K N 2.712 123.092 120.400 -0.033 0.000 2.572 44 K HA 0.474 4.797 4.320 0.005 0.000 0.244 44 K C -1.213 175.377 176.600 -0.017 0.000 0.965 44 K CA -0.185 56.089 56.287 -0.022 0.000 0.943 44 K CB 0.859 33.354 32.500 -0.009 0.000 1.154 44 K HN 0.449 nan 8.250 nan 0.000 0.447 45 I N 4.569 125.125 120.570 -0.024 0.000 2.460 45 I HA 0.160 4.333 4.170 0.005 0.000 0.277 45 I C 0.066 176.181 176.117 -0.004 0.000 1.057 45 I CA -0.812 60.478 61.300 -0.016 0.000 1.179 45 I CB 0.621 38.600 38.000 -0.036 0.000 1.329 45 I HN 0.237 nan 8.210 nan 0.000 0.478 46 V N 1.413 121.334 119.914 0.010 0.000 2.715 46 V HA 0.638 4.761 4.120 0.005 0.000 0.310 46 V C 0.781 176.888 176.094 0.021 0.000 1.054 46 V CA -0.645 61.663 62.300 0.013 0.000 0.928 46 V CB 1.717 33.549 31.823 0.015 0.000 1.007 46 V HN 0.730 nan 8.190 nan 0.000 0.437 47 S N 1.220 116.930 115.700 0.016 0.000 3.581 47 S HA -0.161 4.312 4.470 0.005 0.000 0.354 47 S C 0.524 175.134 174.600 0.017 0.000 1.059 47 S CA 1.118 59.326 58.200 0.014 0.000 1.060 47 S CB -1.714 61.495 63.200 0.014 0.000 0.908 47 S HN 1.199 nan 8.310 nan 0.000 0.475 48 S N 1.384 117.095 115.700 0.019 0.000 2.621 48 S HA 0.636 5.109 4.470 0.005 0.000 0.302 48 S C -0.025 174.586 174.600 0.018 0.000 1.093 48 S CA -0.830 57.384 58.200 0.023 0.000 1.017 48 S CB 1.310 64.528 63.200 0.030 0.000 1.077 48 S HN 0.435 nan 8.310 nan 0.000 0.517 49 N N 1.885 120.596 118.700 0.019 0.000 2.491 49 N HA 0.423 5.166 4.740 0.005 0.000 0.274 49 N C -1.722 173.799 175.510 0.019 0.000 1.023 49 N CA -0.232 52.828 53.050 0.016 0.000 0.902 49 N CB 0.518 39.011 38.487 0.011 0.000 1.267 49 N HN 0.560 nan 8.380 nan 0.000 0.503 50 I N 2.931 123.512 120.570 0.018 0.000 2.439 50 I HA 0.392 4.565 4.170 0.005 0.000 0.285 50 I C 0.058 176.181 176.117 0.010 0.000 1.021 50 I CA -0.627 60.684 61.300 0.017 0.000 1.091 50 I CB 1.794 39.804 38.000 0.018 0.000 1.242 50 I HN 0.166 nan 8.210 nan 0.000 0.439 51 R N 5.775 126.272 120.500 -0.005 0.000 2.480 51 R HA 0.650 4.993 4.340 0.005 0.000 0.306 51 R C -1.569 174.702 176.300 -0.048 0.000 0.958 51 R CA -0.970 55.114 56.100 -0.025 0.000 0.861 51 R CB 2.127 32.400 30.300 -0.045 0.000 1.171 51 R HN 0.375 nan 8.270 nan 0.000 0.445 52 L N 3.624 124.828 121.223 -0.033 0.000 2.316 52 L HA 0.411 4.754 4.340 0.005 0.000 0.280 52 L C -0.464 176.378 176.870 -0.047 0.000 1.006 52 L CA -0.174 54.642 54.840 -0.040 0.000 0.836 52 L CB 1.437 43.497 42.059 0.002 0.000 1.221 52 L HN 0.407 nan 8.230 nan 0.000 0.418 53 K N 2.612 122.955 120.400 -0.095 0.000 2.559 53 K HA 0.801 5.124 4.320 0.005 0.000 0.249 53 K C -0.211 176.374 176.600 -0.025 0.000 0.958 53 K CA -0.094 56.155 56.287 -0.063 0.000 0.901 53 K CB 1.191 33.637 32.500 -0.090 0.000 1.124 53 K HN 0.704 nan 8.250 nan 0.000 0.437 54 G N 2.131 110.937 108.800 0.011 0.000 2.302 54 G HA2 -0.030 3.933 3.960 0.005 0.000 0.264 54 G HA3 -0.030 3.933 3.960 0.005 0.000 0.264 54 G C -1.794 173.126 174.900 0.033 0.000 1.335 54 G CA -0.970 44.151 45.100 0.035 0.000 0.982 54 G HN 0.499 nan 8.290 nan 0.000 0.473 55 N N 1.435 120.159 118.700 0.039 0.000 2.319 55 N HA 0.502 5.245 4.740 0.005 0.000 0.305 55 N C 0.025 175.557 175.510 0.036 0.000 1.103 55 N CA -0.382 52.689 53.050 0.034 0.000 0.815 55 N CB 1.258 39.764 38.487 0.031 0.000 1.288 55 N HN 0.645 nan 8.380 nan 0.000 0.493 56 N N 0.055 118.776 118.700 0.034 0.000 2.758 56 N HA -0.181 4.562 4.740 0.005 0.000 0.248 56 N C -0.797 174.736 175.510 0.038 0.000 1.076 56 N CA 0.631 53.700 53.050 0.033 0.000 0.696 56 N CB -1.367 37.137 38.487 0.029 0.000 0.979 56 N HN 0.555 nan 8.380 nan 0.000 0.550 57 I N 0.593 121.187 120.570 0.041 0.000 2.428 57 I HA 0.253 4.426 4.170 0.005 0.000 0.296 57 I C 0.562 176.711 176.117 0.053 0.000 0.985 57 I CA -0.157 61.170 61.300 0.046 0.000 1.260 57 I CB 1.545 39.569 38.000 0.039 0.000 1.389 57 I HN -0.099 nan 8.210 nan 0.000 0.484 58 T N 6.608 121.199 114.554 0.061 0.000 2.841 58 T HA 0.512 4.865 4.350 0.005 0.000 0.285 58 T C -0.793 173.969 174.700 0.103 0.000 0.991 58 T CA -0.425 61.725 62.100 0.083 0.000 0.966 58 T CB 1.679 70.593 68.868 0.076 0.000 0.962 58 T HN 0.241 nan 8.240 nan 0.000 0.438 59 L N 4.097 125.395 121.223 0.124 0.000 2.343 59 L HA 0.758 5.101 4.340 0.005 0.000 0.278 59 L C -1.710 175.290 176.870 0.216 0.000 0.996 59 L CA -0.882 54.038 54.840 0.134 0.000 0.831 59 L CB 0.831 42.935 42.059 0.074 0.000 1.232 59 L HN 0.689 nan 8.230 nan 0.000 0.413 60 F N 6.478 126.480 119.950 0.087 0.000 2.499 60 F HA 0.680 5.211 4.527 0.006 0.000 0.333 60 F C -1.106 174.775 175.800 0.135 0.000 1.138 60 F CA -0.576 57.511 58.000 0.145 0.000 0.945 60 F CB 1.056 40.113 39.000 0.096 0.000 1.181 60 F HN 0.333 nan 8.300 nan 0.000 0.435 61 I N 6.494 126.857 120.570 -0.345 0.000 2.410 61 I HA 0.509 4.683 4.170 0.005 0.000 0.286 61 I C 0.340 176.196 176.117 -0.434 0.000 1.009 61 I CA -0.666 60.476 61.300 -0.264 0.000 1.111 61 I CB 1.491 39.393 38.000 -0.162 0.000 1.262 61 I HN 0.772 nan 8.210 nan 0.000 0.443 62 A N 5.515 128.184 122.820 -0.251 0.000 2.267 62 A HA 0.244 4.567 4.320 0.005 0.000 0.276 62 A C -0.075 177.481 177.584 -0.045 0.000 1.336 62 A CA -0.270 51.705 52.037 -0.103 0.000 0.815 62 A CB 0.169 19.253 19.000 0.141 0.000 1.256 62 A HN 0.642 nan 8.150 nan 0.000 0.512 63 D N 0.113 120.530 120.400 0.027 0.000 2.339 63 D HA 0.317 4.960 4.640 0.005 0.000 0.245 63 D C -0.501 175.802 176.300 0.006 0.000 1.115 63 D CA 0.584 54.590 54.000 0.010 0.000 0.917 63 D CB 0.484 41.306 40.800 0.036 0.000 1.192 63 D HN 0.425 nan 8.370 nan 0.000 0.428 64 D N -0.431 119.964 120.400 -0.008 0.000 2.907 64 D HA -0.145 4.498 4.640 0.005 0.000 0.226 64 D C -0.681 175.621 176.300 0.003 0.000 1.141 64 D CA 0.417 54.417 54.000 0.001 0.000 0.779 64 D CB -1.275 39.536 40.800 0.017 0.000 1.095 64 D HN 0.054 nan 8.370 nan 0.000 0.430 65 V N 0.706 120.611 119.914 -0.014 0.000 2.439 65 V HA 0.278 4.401 4.120 0.005 0.000 0.282 65 V C 0.619 176.705 176.094 -0.014 0.000 1.039 65 V CA -0.226 62.068 62.300 -0.010 0.000 0.913 65 V CB 1.918 33.729 31.823 -0.021 0.000 0.983 65 V HN -0.023 nan 8.190 nan 0.000 0.460 66 E N 5.633 125.831 120.200 -0.003 0.000 2.176 66 E HA 0.651 5.004 4.350 0.005 0.000 0.267 66 E C -1.223 175.384 176.600 0.011 0.000 0.893 66 E CA -0.481 55.919 56.400 0.000 0.000 0.761 66 E CB 2.542 32.243 29.700 0.002 0.000 1.133 66 E HN 0.509 nan 8.360 nan 0.000 0.409 67 I N 3.027 123.610 120.570 0.020 0.000 2.569 67 I HA 0.387 4.560 4.170 0.005 0.000 0.290 67 I C -0.755 175.397 176.117 0.059 0.000 1.088 67 I CA -0.705 60.624 61.300 0.048 0.000 1.047 67 I CB 1.986 40.014 38.000 0.046 0.000 1.237 67 I HN 0.436 nan 8.210 nan 0.000 0.421 68 M N 5.307 124.963 119.600 0.094 0.000 2.106 68 M HA 0.508 4.991 4.480 0.005 0.000 0.288 68 M C 0.264 176.630 176.300 0.110 0.000 0.941 68 M CA 0.041 55.398 55.300 0.094 0.000 0.934 68 M CB 1.545 34.209 32.600 0.106 0.000 1.551 68 M HN 0.851 nan 8.290 nan 0.000 0.437 69 G N 3.729 112.570 108.800 0.068 0.000 2.212 69 G HA2 -0.224 3.739 3.960 0.005 0.000 0.255 69 G HA3 -0.224 3.739 3.960 0.005 0.000 0.255 69 G C -0.849 174.073 174.900 0.037 0.000 1.062 69 G CA 0.162 45.285 45.100 0.038 0.000 0.815 69 G HN 0.741 nan 8.290 nan 0.000 0.497 70 L N 0.578 121.844 121.223 0.072 0.000 2.319 70 L HA 0.670 5.013 4.340 0.005 0.000 0.280 70 L C 0.271 177.170 176.870 0.048 0.000 1.099 70 L CA -0.534 54.361 54.840 0.093 0.000 0.828 70 L CB 1.577 43.722 42.059 0.143 0.000 1.150 70 L HN 0.110 nan 8.230 nan 0.000 0.442 71 V N 5.605 125.535 119.914 0.028 0.000 2.347 71 V HA 0.374 4.497 4.120 0.005 0.000 0.280 71 V C -0.239 175.883 176.094 0.047 0.000 1.021 71 V CA -0.440 61.874 62.300 0.023 0.000 0.847 71 V CB 1.052 32.876 31.823 0.001 0.000 0.990 71 V HN 0.946 nan 8.190 nan 0.000 0.444 72 C N 4.744 124.070 119.300 0.044 0.000 2.481 72 C HA 0.767 5.230 4.460 0.005 0.000 0.324 72 C C -0.041 174.965 174.990 0.028 0.000 1.170 72 C CA -0.251 58.798 59.018 0.052 0.000 1.361 72 C CB 1.085 28.860 27.740 0.059 0.000 1.977 72 C HN 0.874 nan 8.230 nan 0.000 0.459 73 S N 5.622 121.341 115.700 0.032 0.000 2.659 73 S HA 0.837 5.310 4.470 0.005 0.000 0.312 73 S C -1.418 173.179 174.600 -0.005 0.000 1.114 73 S CA -0.411 57.781 58.200 -0.012 0.000 1.063 73 S CB 0.436 63.649 63.200 0.022 0.000 0.996 73 S HN 0.651 nan 8.310 nan 0.000 0.478 74 L N 6.066 127.238 121.223 -0.084 0.000 2.362 74 L HA 0.615 4.958 4.340 0.005 0.000 0.275 74 L C 0.435 177.213 176.870 -0.153 0.000 0.998 74 L CA -0.447 54.380 54.840 -0.022 0.000 0.820 74 L CB 1.797 43.866 42.059 0.016 0.000 1.270 74 L HN 0.717 nan 8.230 nan 0.000 0.415 75 H N 0.024 119.108 119.070 0.023 0.000 2.850 75 H HA 0.423 4.983 4.556 0.005 0.000 0.297 75 H C -0.309 175.033 175.328 0.022 0.000 1.508 75 H CA -1.026 55.034 56.048 0.019 0.000 1.513 75 H CB 1.450 31.218 29.762 0.011 0.000 1.803 75 H HN 0.438 nan 8.280 nan 0.000 0.830 76 S N 1.055 116.853 115.700 0.163 0.000 2.558 76 S HA -0.084 4.389 4.470 0.005 0.000 0.293 76 S C 0.162 174.808 174.600 0.076 0.000 1.292 76 S CA 0.311 58.565 58.200 0.091 0.000 1.063 76 S CB -0.291 62.954 63.200 0.075 0.000 0.831 76 S HN 0.639 nan 8.310 nan 0.000 0.499 77 D N -0.045 120.389 120.400 0.057 0.000 2.945 77 D HA -0.161 4.482 4.640 0.005 0.000 0.225 77 D C -0.258 176.071 176.300 0.049 0.000 1.158 77 D CA 0.615 54.642 54.000 0.045 0.000 0.805 77 D CB -1.892 38.931 40.800 0.038 0.000 1.098 77 D HN 0.400 nan 8.370 nan 0.000 0.426 78 C N 0.660 119.997 119.300 0.061 0.000 2.358 78 C HA 0.754 5.217 4.460 0.005 0.000 0.354 78 C C 0.727 175.751 174.990 0.058 0.000 1.183 78 C CA -0.266 58.791 59.018 0.064 0.000 2.150 78 C CB 1.810 29.603 27.740 0.088 0.000 2.361 78 C HN 0.476 nan 8.230 nan 0.000 0.535 79 S N 1.494 117.228 115.700 0.057 0.000 2.546 79 S HA 0.732 5.205 4.470 0.005 0.000 0.272 79 S C -1.444 173.197 174.600 0.068 0.000 1.140 79 S CA -0.568 57.668 58.200 0.061 0.000 0.920 79 S CB 1.344 64.573 63.200 0.049 0.000 1.083 79 S HN 0.708 nan 8.310 nan 0.000 0.476 80 L N 2.206 123.480 121.223 0.084 0.000 2.362 80 L HA 0.655 4.998 4.340 0.005 0.000 0.275 80 L C -0.885 176.063 176.870 0.130 0.000 0.998 80 L CA -0.067 54.828 54.840 0.091 0.000 0.820 80 L CB 1.738 43.847 42.059 0.083 0.000 1.270 80 L HN 0.930 nan 8.230 nan 0.000 0.415 81 Q N 5.647 125.525 119.800 0.130 0.000 2.310 81 Q HA 0.603 4.946 4.340 0.005 0.000 0.270 81 Q C -1.484 174.621 176.000 0.175 0.000 1.025 81 Q CA -0.358 55.563 55.803 0.196 0.000 0.772 81 Q CB 2.401 31.215 28.738 0.126 0.000 1.253 81 Q HN 0.646 nan 8.270 nan 0.000 0.450 82 I N 2.889 123.588 120.570 0.214 0.000 2.410 82 I HA 0.254 4.427 4.170 0.005 0.000 0.286 82 I C -0.096 176.126 176.117 0.176 0.000 1.009 82 I CA -0.805 60.579 61.300 0.139 0.000 1.111 82 I CB 1.548 39.592 38.000 0.073 0.000 1.262 82 I HN 0.377 nan 8.210 nan 0.000 0.443 83 Q N 3.433 123.329 119.800 0.159 0.000 2.222 83 Q HA 0.555 4.898 4.340 0.005 0.000 0.211 83 Q C 0.127 176.202 176.000 0.124 0.000 1.013 83 Q CA -0.656 55.253 55.803 0.178 0.000 0.993 83 Q CB 1.143 29.971 28.738 0.149 0.000 1.151 83 Q HN 0.726 nan 8.270 nan 0.000 0.544 84 A N 0.858 123.750 122.820 0.121 0.000 2.531 84 A HA 0.077 4.400 4.320 0.005 0.000 0.236 84 A C 0.332 177.962 177.584 0.076 0.000 1.062 84 A CA 0.402 52.491 52.037 0.086 0.000 0.760 84 A CB -0.085 18.964 19.000 0.082 0.000 0.995 84 A HN 0.728 nan 8.150 nan 0.000 0.501 85 K N -0.457 119.977 120.400 0.057 0.000 3.500 85 K HA -0.136 4.187 4.320 0.005 0.000 0.313 85 K C 0.119 176.759 176.600 0.068 0.000 1.338 85 K CA 1.286 57.608 56.287 0.058 0.000 0.963 85 K CB -2.384 30.156 32.500 0.068 0.000 1.267 85 K HN 0.755 nan 8.250 nan 0.000 0.448 86 T N 2.229 116.821 114.554 0.063 0.000 2.901 86 T HA 0.226 4.579 4.350 0.005 0.000 0.301 86 T C 0.486 175.200 174.700 0.023 0.000 1.012 86 T CA 0.408 62.541 62.100 0.055 0.000 1.135 86 T CB 1.006 69.903 68.868 0.047 0.000 0.936 86 T HN 0.302 nan 8.240 nan 0.000 0.539 87 T N 1.521 116.080 114.554 0.008 0.000 2.863 87 T HA 0.794 5.147 4.350 0.005 0.000 0.285 87 T C -0.581 174.095 174.700 -0.040 0.000 1.009 87 T CA -1.052 61.040 62.100 -0.014 0.000 0.989 87 T CB 1.155 70.010 68.868 -0.021 0.000 1.004 87 T HN 0.482 nan 8.240 nan 0.000 0.455 88 M N 1.883 121.474 119.600 -0.016 0.000 2.324 88 M HA 0.559 5.042 4.480 0.005 0.000 0.288 88 M C 0.460 176.827 176.300 0.112 0.000 1.097 88 M CA -0.767 54.542 55.300 0.016 0.000 0.928 88 M CB 2.624 35.217 32.600 -0.012 0.000 1.648 88 M HN 0.982 nan 8.290 nan 0.000 0.460 89 G N 1.509 110.408 108.800 0.165 0.000 2.574 89 G HA2 0.379 4.342 3.960 0.005 0.000 0.248 89 G HA3 0.379 4.342 3.960 0.005 0.000 0.248 89 G C -0.446 174.672 174.900 0.363 0.000 1.422 89 G CA -0.829 44.362 45.100 0.153 0.000 1.051 89 G HN 0.809 nan 8.290 nan 0.000 0.560 90 N N -0.218 118.780 118.700 0.497 0.000 2.454 90 N HA 0.431 5.174 4.740 0.005 0.000 0.254 90 N C 0.252 175.556 175.510 -0.344 0.000 1.228 90 N CA 0.681 53.779 53.050 0.080 0.000 0.900 90 N CB 0.724 39.179 38.487 -0.053 0.000 1.089 90 N HN 0.794 nan 8.380 nan 0.000 0.449 91 G N 0.360 108.833 108.800 -0.544 0.000 2.321 91 G HA2 0.189 4.153 3.960 0.005 0.000 0.296 91 G HA3 0.189 4.153 3.960 0.005 0.000 0.296 91 G C -1.995 172.630 174.900 -0.458 0.000 1.287 91 G CA -0.645 43.791 45.100 -1.107 0.000 0.846 91 G HN 0.516 nan 8.290 nan 0.000 0.508 92 E N -0.561 119.476 120.200 -0.271 0.000 2.275 92 E HA 0.632 4.985 4.350 0.005 0.000 0.270 92 E C -1.325 175.369 176.600 0.156 0.000 0.882 92 E CA -0.714 55.687 56.400 0.002 0.000 0.758 92 E CB 1.993 31.680 29.700 -0.022 0.000 1.195 92 E HN 0.424 nan 8.360 nan 0.000 0.419 93 I N 2.950 123.613 120.570 0.154 0.000 2.466 93 I HA 0.320 4.493 4.170 0.005 0.000 0.289 93 I C -0.795 175.384 176.117 0.103 0.000 1.026 93 I CA -0.564 60.824 61.300 0.146 0.000 1.078 93 I CB 2.375 40.464 38.000 0.148 0.000 1.249 93 I HN 0.398 nan 8.210 nan 0.000 0.429 94 T N 7.020 121.632 114.554 0.096 0.000 2.841 94 T HA 0.643 4.996 4.350 0.005 0.000 0.285 94 T C -0.421 174.337 174.700 0.097 0.000 0.991 94 T CA -0.363 61.795 62.100 0.097 0.000 0.966 94 T CB 1.389 70.309 68.868 0.086 0.000 0.962 94 T HN 0.275 nan 8.240 nan 0.000 0.438 95 I N 2.489 123.134 120.570 0.125 0.000 2.447 95 I HA 0.785 4.958 4.170 0.005 0.000 0.287 95 I C 0.082 176.297 176.117 0.163 0.000 1.023 95 I CA -0.891 60.477 61.300 0.113 0.000 1.083 95 I CB 1.640 39.697 38.000 0.096 0.000 1.245 95 I HN 0.744 nan 8.210 nan 0.000 0.434 96 A N 3.842 126.702 122.820 0.068 0.000 2.548 96 A HA 0.710 5.033 4.320 0.005 0.000 0.282 96 A C -0.134 177.447 177.584 -0.006 0.000 1.288 96 A CA -0.511 51.523 52.037 -0.006 0.000 0.748 96 A CB 0.857 19.722 19.000 -0.226 0.000 1.339 96 A HN 0.770 nan 8.150 nan 0.000 0.475 97 E N -0.032 120.146 120.200 -0.036 0.000 2.440 97 E HA -0.217 4.136 4.350 0.005 0.000 0.246 97 E C -0.680 175.935 176.600 0.025 0.000 1.165 97 E CA 0.788 57.189 56.400 0.000 0.000 0.726 97 E CB -1.705 28.003 29.700 0.012 0.000 1.271 97 E HN 0.618 nan 8.360 nan 0.000 0.397 98 K N -2.512 117.909 120.400 0.035 0.000 3.035 98 K HA -0.242 4.081 4.320 0.005 0.000 0.262 98 K C 0.483 177.104 176.600 0.035 0.000 1.024 98 K CA 0.812 57.123 56.287 0.039 0.000 0.748 98 K CB -1.610 30.908 32.500 0.030 0.000 1.247 98 K HN 0.480 nan 8.250 nan 0.000 0.482 99 G N 0.619 109.443 108.800 0.039 0.000 2.795 99 G HA2 0.604 4.567 3.960 0.005 0.000 0.267 99 G HA3 0.604 4.567 3.960 0.005 0.000 0.267 99 G C -1.056 173.868 174.900 0.040 0.000 1.362 99 G CA -0.557 44.564 45.100 0.035 0.000 1.048 99 G HN 0.088 nan 8.290 nan 0.000 0.547 100 K N -0.850 119.573 120.400 0.037 0.000 2.498 100 K HA 0.603 4.926 4.320 0.005 0.000 0.254 100 K C -1.575 175.050 176.600 0.041 0.000 0.933 100 K CA -0.654 55.656 56.287 0.039 0.000 0.806 100 K CB 2.023 34.541 32.500 0.029 0.000 1.301 100 K HN 0.355 nan 8.250 nan 0.000 0.432 101 I N 2.820 123.419 120.570 0.048 0.000 2.498 101 I HA 0.292 4.465 4.170 0.005 0.000 0.290 101 I C -0.691 175.457 176.117 0.050 0.000 1.032 101 I CA -0.753 60.576 61.300 0.048 0.000 1.073 101 I CB 2.178 40.211 38.000 0.054 0.000 1.251 101 I HN 0.703 nan 8.210 nan 0.000 0.426 102 S N 6.765 122.492 115.700 0.045 0.000 2.526 102 S HA 0.778 5.251 4.470 0.005 0.000 0.293 102 S C -0.908 173.722 174.600 0.049 0.000 1.092 102 S CA -0.726 57.505 58.200 0.051 0.000 0.980 102 S CB 2.005 65.231 63.200 0.043 0.000 1.048 102 S HN 0.475 nan 8.310 nan 0.000 0.483 103 I N 2.433 123.038 120.570 0.058 0.000 2.466 103 I HA 0.524 4.697 4.170 0.005 0.000 0.289 103 I C 0.935 177.097 176.117 0.075 0.000 1.026 103 I CA -0.813 60.517 61.300 0.050 0.000 1.078 103 I CB 1.956 39.970 38.000 0.023 0.000 1.249 103 I HN 0.928 nan 8.210 nan 0.000 0.429 104 G N 4.995 113.846 108.800 0.084 0.000 2.508 104 G HA2 0.335 4.298 3.960 0.005 0.000 0.278 104 G HA3 0.335 4.298 3.960 0.005 0.000 0.278 104 G C -0.306 174.666 174.900 0.121 0.000 1.389 104 G CA -0.637 44.525 45.100 0.104 0.000 1.050 104 G HN 0.524 nan 8.290 nan 0.000 0.522 105 K N -0.086 120.394 120.400 0.134 0.000 2.326 105 K HA 0.174 4.497 4.320 0.005 0.000 0.275 105 K C -0.047 176.664 176.600 0.186 0.000 1.018 105 K CA 0.437 56.808 56.287 0.140 0.000 0.962 105 K CB 0.618 33.191 32.500 0.122 0.000 0.953 105 K HN 0.582 nan 8.250 nan 0.000 0.475 106 D N 1.054 121.554 120.400 0.168 0.000 2.708 106 D HA -0.185 4.459 4.640 0.005 0.000 0.236 106 D C -0.936 175.533 176.300 0.281 0.000 1.146 106 D CA 0.349 54.477 54.000 0.213 0.000 0.662 106 D CB -1.153 39.794 40.800 0.246 0.000 1.059 106 D HN 0.421 nan 8.370 nan 0.000 0.428 107 C N 0.428 119.851 119.300 0.204 0.000 2.422 107 C HA 0.716 5.179 4.460 0.005 0.000 0.364 107 C C 0.884 175.940 174.990 0.109 0.000 1.251 107 C CA -0.673 58.458 59.018 0.188 0.000 2.441 107 C CB 1.057 28.852 27.740 0.091 0.000 2.393 107 C HN 0.601 nan 8.230 nan 0.000 0.606 108 M N 2.333 121.925 119.600 -0.014 0.000 2.122 108 M HA 0.471 4.954 4.480 0.005 0.000 0.269 108 M C -1.955 174.273 176.300 -0.121 0.000 0.954 108 M CA -0.363 54.844 55.300 -0.156 0.000 0.998 108 M CB 0.543 32.876 32.600 -0.446 0.000 1.755 108 M HN 0.442 nan 8.290 nan 0.000 0.459 109 L N 4.236 125.398 121.223 -0.102 0.000 2.276 109 L HA 0.700 5.043 4.340 0.005 0.000 0.286 109 L C 0.260 177.147 176.870 0.029 0.000 1.024 109 L CA -0.080 54.712 54.840 -0.081 0.000 0.826 109 L CB 1.350 43.197 42.059 -0.353 0.000 1.211 109 L HN 0.735 nan 8.230 nan 0.000 0.422 110 A N 2.599 125.474 122.820 0.091 0.000 2.332 110 A HA 0.362 4.686 4.320 0.005 0.000 0.258 110 A C 0.092 177.760 177.584 0.140 0.000 1.087 110 A CA -0.430 51.636 52.037 0.049 0.000 0.802 110 A CB -0.019 19.036 19.000 0.092 0.000 1.042 110 A HN 0.650 nan 8.150 nan 0.000 0.489 111 H N -0.307 118.824 119.070 0.101 0.000 3.115 111 H HA 0.176 4.735 4.556 0.005 0.000 0.324 111 H C 1.488 176.793 175.328 -0.038 0.000 1.007 111 H CA 1.874 57.933 56.048 0.019 0.000 1.385 111 H CB 0.275 30.031 29.762 -0.009 0.000 1.351 111 H HN 1.363 nan 8.280 nan 0.000 0.592 112 G N 2.453 111.236 108.800 -0.029 0.000 2.184 112 G HA2 -0.228 3.735 3.960 0.005 0.000 0.206 112 G HA3 -0.228 3.735 3.960 0.005 0.000 0.206 112 G C -0.027 174.797 174.900 -0.128 0.000 0.995 112 G CA 0.015 45.051 45.100 -0.107 0.000 0.651 112 G HN 0.784 nan 8.290 nan 0.000 0.511 113 Y N 0.516 120.819 120.300 0.004 0.000 2.411 113 Y HA 0.707 5.261 4.550 0.005 0.000 0.333 113 Y C 0.314 176.219 175.900 0.008 0.000 1.186 113 Y CA -0.621 57.476 58.100 -0.005 0.000 1.381 113 Y CB 0.914 39.374 38.460 0.001 0.000 1.273 113 Y HN 0.195 nan 8.280 nan 0.000 0.546 114 E N 4.998 125.287 120.200 0.149 0.000 2.216 114 E HA 0.494 4.848 4.350 0.005 0.000 0.260 114 E C -1.735 174.954 176.600 0.147 0.000 0.880 114 E CA -0.672 55.794 56.400 0.110 0.000 0.765 114 E CB 0.977 30.704 29.700 0.046 0.000 1.174 114 E HN 0.856 nan 8.360 nan 0.000 0.417 115 I N 5.247 125.918 120.570 0.168 0.000 2.447 115 I HA 0.483 4.656 4.170 0.005 0.000 0.287 115 I C -0.502 175.675 176.117 0.100 0.000 1.023 115 I CA -0.794 60.584 61.300 0.130 0.000 1.083 115 I CB 1.642 39.721 38.000 0.132 0.000 1.245 115 I HN 0.457 nan 8.210 nan 0.000 0.434 116 R N 3.878 124.425 120.500 0.078 0.000 2.626 116 R HA 0.392 4.735 4.340 0.005 0.000 0.274 116 R C -0.578 175.755 176.300 0.054 0.000 1.031 116 R CA -0.868 55.271 56.100 0.065 0.000 0.898 116 R CB 1.055 31.390 30.300 0.058 0.000 1.222 116 R HN 0.577 nan 8.270 nan 0.000 0.455 117 N N 0.872 119.600 118.700 0.048 0.000 2.280 117 N HA -0.008 4.735 4.740 0.005 0.000 0.192 117 N C -0.731 174.796 175.510 0.028 0.000 1.109 117 N CA 0.002 53.076 53.050 0.040 0.000 0.855 117 N CB 1.004 39.515 38.487 0.041 0.000 0.974 117 N HN 0.617 nan 8.380 nan 0.000 0.482 118 T N -0.950 113.616 114.554 0.019 0.000 2.894 118 T HA 0.253 4.606 4.350 0.005 0.000 0.309 118 T C -0.793 173.900 174.700 -0.011 0.000 1.208 118 T CA -0.526 61.569 62.100 -0.008 0.000 1.016 118 T CB 1.508 70.354 68.868 -0.037 0.000 1.192 118 T HN -0.166 nan 8.240 nan 0.000 0.491 119 D N 2.854 123.237 120.400 -0.028 0.000 2.333 119 D HA 0.081 4.724 4.640 0.005 0.000 0.208 119 D C 1.317 177.597 176.300 -0.033 0.000 0.984 119 D CA 0.314 54.307 54.000 -0.010 0.000 0.873 119 D CB 0.154 40.946 40.800 -0.012 0.000 0.935 119 D HN 0.507 nan 8.370 nan 0.000 0.521 120 M N -0.424 119.086 119.600 -0.150 0.000 2.949 120 M HA -0.209 4.274 4.480 0.005 0.000 0.194 120 M C -0.656 175.186 176.300 -0.764 0.000 0.618 120 M CA 1.329 56.392 55.300 -0.395 0.000 0.742 120 M CB -1.671 30.716 32.600 -0.357 0.000 2.662 120 M HN 0.236 nan 8.290 nan 0.000 0.291 121 H N -1.172 117.847 119.070 -0.085 0.000 3.038 121 H HA 0.527 5.086 4.556 0.005 0.000 0.362 121 H C -2.465 172.761 175.328 -0.169 0.000 1.167 121 H CA -1.272 54.716 56.048 -0.101 0.000 1.197 121 H CB 1.985 31.706 29.762 -0.069 0.000 1.840 121 H HN -0.024 nan 8.280 nan 0.000 0.540 122 P HA 0.316 nan 4.420 nan 0.000 0.279 122 P C -0.216 176.776 177.300 -0.514 0.000 1.239 122 P CA -0.256 62.591 63.100 -0.422 0.000 0.789 122 P CB 1.413 32.746 31.700 -0.611 0.000 0.933 123 I N 3.504 123.776 120.570 -0.497 0.000 2.362 123 I HA 0.287 4.460 4.170 0.005 0.000 0.289 123 I C -0.324 175.552 176.117 -0.402 0.000 0.994 123 I CA -0.898 60.185 61.300 -0.362 0.000 1.158 123 I CB 0.974 38.874 38.000 -0.166 0.000 1.315 123 I HN 0.281 nan 8.210 nan 0.000 0.451 124 Y N 3.540 123.825 120.300 -0.024 0.000 2.420 124 Y HA 0.318 4.871 4.550 0.005 0.000 0.334 124 Y C 0.731 176.625 175.900 -0.010 0.000 1.094 124 Y CA -0.740 57.348 58.100 -0.020 0.000 1.126 124 Y CB 1.698 40.149 38.460 -0.016 0.000 1.217 124 Y HN 0.446 nan 8.280 nan 0.000 0.462 125 S N 2.044 117.837 115.700 0.155 0.000 2.549 125 S HA 0.098 4.571 4.470 0.005 0.000 0.279 125 S C 0.837 175.485 174.600 0.081 0.000 1.321 125 S CA -0.559 57.695 58.200 0.090 0.000 1.054 125 S CB 0.338 63.579 63.200 0.067 0.000 0.899 125 S HN 0.666 nan 8.310 nan 0.000 0.497 126 L N 4.875 126.131 121.223 0.054 0.000 2.291 126 L HA 0.098 4.441 4.340 0.005 0.000 0.214 126 L C 2.272 179.157 176.870 0.024 0.000 1.120 126 L CA 1.567 56.428 54.840 0.035 0.000 0.799 126 L CB -1.075 40.999 42.059 0.026 0.000 0.925 126 L HN 0.804 nan 8.230 nan 0.000 0.446 127 E N 0.079 120.294 120.200 0.026 0.000 2.051 127 E HA -0.186 4.167 4.350 0.005 0.000 0.192 127 E C 0.885 177.496 176.600 0.018 0.000 0.991 127 E CA 1.448 57.860 56.400 0.020 0.000 0.799 127 E CB -0.055 29.657 29.700 0.021 0.000 0.748 127 E HN 0.604 nan 8.360 nan 0.000 0.449 128 N N -2.040 116.675 118.700 0.026 0.000 2.116 128 N HA 0.108 4.851 4.740 0.005 0.000 0.230 128 N C 0.848 176.371 175.510 0.023 0.000 1.326 128 N CA 0.530 53.593 53.050 0.022 0.000 0.867 128 N CB 0.887 39.390 38.487 0.027 0.000 1.174 128 N HN 0.162 nan 8.380 nan 0.000 0.506 129 G N -0.152 108.664 108.800 0.027 0.000 2.189 129 G HA2 -0.303 3.660 3.960 0.005 0.000 0.267 129 G HA3 -0.303 3.660 3.960 0.005 0.000 0.267 129 G C -0.346 174.594 174.900 0.067 0.000 0.975 129 G CA 0.517 45.620 45.100 0.004 0.000 0.644 129 G HN 0.394 nan 8.290 nan 0.000 0.537 130 E N 0.125 120.391 120.200 0.111 0.000 2.373 130 E HA 0.376 4.729 4.350 0.005 0.000 0.263 130 E C 0.803 177.538 176.600 0.224 0.000 1.073 130 E CA -0.755 55.737 56.400 0.154 0.000 0.894 130 E CB 0.678 30.444 29.700 0.110 0.000 1.008 130 E HN 0.486 nan 8.360 nan 0.000 0.420 131 R N 1.874 122.497 120.500 0.206 0.000 2.389 131 R HA 0.141 4.484 4.340 0.005 0.000 0.295 131 R C 0.627 176.912 176.300 -0.025 0.000 1.075 131 R CA 0.053 56.149 56.100 -0.008 0.000 1.005 131 R CB 0.080 30.239 30.300 -0.235 0.000 0.987 131 R HN 0.521 nan 8.270 nan 0.000 0.452 132 I N 0.794 121.319 120.570 -0.075 0.000 4.225 132 I HA 0.228 4.401 4.170 0.005 0.000 0.327 132 I C -0.019 176.085 176.117 -0.022 0.000 1.422 132 I CA -0.419 60.882 61.300 0.003 0.000 1.150 132 I CB 0.518 38.529 38.000 0.017 0.000 1.192 132 I HN 0.448 nan 8.210 nan 0.000 0.440 133 N N 0.554 119.184 118.700 -0.118 0.000 2.598 133 N HA 0.127 4.870 4.740 0.005 0.000 0.309 133 N C -0.602 174.850 175.510 -0.097 0.000 1.645 133 N CA -0.390 52.609 53.050 -0.085 0.000 0.936 133 N CB -0.737 37.689 38.487 -0.101 0.000 1.323 133 N HN 0.379 nan 8.380 nan 0.000 0.497 134 H N 0.127 119.175 119.070 -0.035 0.000 2.948 134 H HA 0.295 4.854 4.556 0.005 0.000 0.351 134 H C 1.402 176.717 175.328 -0.022 0.000 1.079 134 H CA 1.208 57.238 56.048 -0.029 0.000 1.407 134 H CB 0.736 30.489 29.762 -0.016 0.000 1.373 134 H HN 0.461 nan 8.280 nan 0.000 0.605 135 G N 2.000 110.866 108.800 0.110 0.000 2.630 135 G HA2 0.222 4.185 3.960 0.005 0.000 0.236 135 G HA3 0.222 4.185 3.960 0.005 0.000 0.236 135 G C -0.606 174.330 174.900 0.060 0.000 1.248 135 G CA -0.337 44.798 45.100 0.058 0.000 0.844 135 G HN 0.572 nan 8.290 nan 0.000 0.588 136 K N 0.244 120.669 120.400 0.041 0.000 2.527 136 K HA 0.197 4.520 4.320 0.005 0.000 0.260 136 K C -1.341 175.277 176.600 0.030 0.000 0.937 136 K CA -0.911 55.396 56.287 0.033 0.000 0.826 136 K CB 2.136 34.655 32.500 0.031 0.000 1.359 136 K HN 0.423 nan 8.250 nan 0.000 0.434 137 D N 0.984 121.399 120.400 0.025 0.000 2.368 137 D HA 0.171 4.814 4.640 0.005 0.000 0.240 137 D C -0.545 175.772 176.300 0.029 0.000 1.169 137 D CA 0.029 54.045 54.000 0.027 0.000 0.906 137 D CB 1.010 41.823 40.800 0.022 0.000 1.187 137 D HN -0.008 nan 8.370 nan 0.000 0.435 138 V N 2.091 122.026 119.914 0.034 0.000 2.540 138 V HA 0.434 4.557 4.120 0.005 0.000 0.302 138 V C -0.005 176.110 176.094 0.036 0.000 1.035 138 V CA -0.663 61.658 62.300 0.036 0.000 0.873 138 V CB 1.559 33.407 31.823 0.042 0.000 0.992 138 V HN 0.327 nan 8.190 nan 0.000 0.428 139 I N 5.859 126.450 120.570 0.036 0.000 2.439 139 I HA 0.482 4.655 4.170 0.005 0.000 0.283 139 I C -0.717 175.427 176.117 0.044 0.000 1.023 139 I CA -0.240 61.083 61.300 0.039 0.000 1.100 139 I CB 1.802 39.823 38.000 0.036 0.000 1.238 139 I HN 0.412 nan 8.210 nan 0.000 0.445 140 I N 5.526 126.122 120.570 0.043 0.000 2.307 140 I HA 0.360 4.533 4.170 0.005 0.000 0.289 140 I C 1.122 177.277 176.117 0.063 0.000 1.021 140 I CA -0.233 61.094 61.300 0.046 0.000 1.224 140 I CB 1.321 39.337 38.000 0.026 0.000 1.376 140 I HN 0.636 nan 8.210 nan 0.000 0.470 141 G N 5.407 114.253 108.800 0.076 0.000 2.683 141 G HA2 0.066 4.030 3.960 0.005 0.000 0.260 141 G HA3 0.066 4.030 3.960 0.005 0.000 0.260 141 G C 0.114 175.091 174.900 0.128 0.000 1.238 141 G CA -0.576 44.581 45.100 0.096 0.000 0.934 141 G HN 0.612 nan 8.290 nan 0.000 0.534 142 N N -0.336 118.458 118.700 0.157 0.000 2.454 142 N HA 0.043 4.786 4.740 0.005 0.000 0.254 142 N C 0.409 176.088 175.510 0.281 0.000 1.228 142 N CA 0.336 53.515 53.050 0.215 0.000 0.900 142 N CB 0.250 38.880 38.487 0.239 0.000 1.089 142 N HN 0.758 nan 8.380 nan 0.000 0.449 143 H N -1.214 117.959 119.070 0.172 0.000 2.672 143 H HA -0.153 4.405 4.556 0.004 0.000 0.325 143 H C -1.414 174.160 175.328 0.410 0.000 1.158 143 H CA 0.197 56.340 56.048 0.159 0.000 1.134 143 H CB -1.228 28.367 29.762 -0.279 0.000 1.553 143 H HN 0.189 nan 8.280 nan 0.000 0.419 144 V N 2.066 122.183 119.914 0.340 0.000 2.459 144 V HA 0.257 4.381 4.120 0.005 0.000 0.295 144 V C -0.073 176.065 176.094 0.074 0.000 1.029 144 V CA -0.344 62.094 62.300 0.231 0.000 0.874 144 V CB 1.407 33.289 31.823 0.098 0.000 0.985 144 V HN 0.544 nan 8.190 nan 0.000 0.438 145 W N 7.026 128.014 121.300 -0.520 0.000 2.361 145 W HA 0.654 5.319 4.660 0.008 0.000 0.314 145 W C -1.443 174.777 176.519 -0.499 0.000 1.041 145 W CA -1.715 55.105 57.345 -0.875 0.000 1.241 145 W CB 0.978 29.352 29.460 -1.811 0.000 1.279 145 W HN 0.390 nan 8.180 nan 0.000 0.436 146 L N 7.520 128.723 121.223 -0.035 0.000 2.272 146 L HA 0.522 4.865 4.340 0.005 0.000 0.289 146 L C 1.280 178.068 176.870 -0.136 0.000 1.032 146 L CA -0.777 53.972 54.840 -0.153 0.000 0.810 146 L CB 0.673 42.692 42.059 -0.065 0.000 1.205 146 L HN 0.625 nan 8.230 nan 0.000 0.422 147 G N 3.052 111.622 108.800 -0.383 0.000 2.631 147 G HA2 0.151 4.114 3.960 0.005 0.000 0.271 147 G HA3 0.151 4.114 3.960 0.005 0.000 0.271 147 G C 0.145 174.990 174.900 -0.091 0.000 1.302 147 G CA -0.675 44.277 45.100 -0.246 0.000 1.002 147 G HN 0.481 nan 8.290 nan 0.000 0.519 148 R N -0.003 120.456 120.500 -0.068 0.000 2.640 148 R HA -0.036 4.307 4.340 0.005 0.000 0.270 148 R C 0.398 176.547 176.300 -0.252 0.000 1.024 148 R CA 0.448 56.491 56.100 -0.094 0.000 1.085 148 R CB -0.466 29.789 30.300 -0.074 0.000 0.963 148 R HN 0.710 nan 8.270 nan 0.000 0.426 149 N N -0.774 117.806 118.700 -0.200 0.000 2.725 149 N HA -0.189 4.555 4.740 0.005 0.000 0.251 149 N C -0.974 174.420 175.510 -0.194 0.000 1.031 149 N CA 0.413 53.304 53.050 -0.266 0.000 0.720 149 N CB -0.756 37.369 38.487 -0.603 0.000 0.930 149 N HN 0.221 nan 8.380 nan 0.000 0.543 150 V N 0.219 120.091 119.914 -0.071 0.000 2.539 150 V HA 0.450 4.573 4.120 0.005 0.000 0.292 150 V C 0.770 176.885 176.094 0.035 0.000 1.045 150 V CA -0.143 62.142 62.300 -0.025 0.000 0.945 150 V CB 1.975 33.778 31.823 -0.033 0.000 0.993 150 V HN 0.211 nan 8.190 nan 0.000 0.464 151 T N 6.067 120.647 114.554 0.043 0.000 2.792 151 T HA 0.580 4.933 4.350 0.005 0.000 0.280 151 T C -0.597 174.150 174.700 0.077 0.000 0.990 151 T CA -0.274 61.866 62.100 0.067 0.000 0.960 151 T CB 0.828 69.735 68.868 0.064 0.000 0.939 151 T HN 0.277 nan 8.240 nan 0.000 0.439 152 I N 4.774 125.393 120.570 0.082 0.000 2.382 152 I HA 0.429 4.602 4.170 0.005 0.000 0.286 152 I C 0.012 176.177 176.117 0.080 0.000 1.002 152 I CA -0.698 60.648 61.300 0.078 0.000 1.135 152 I CB 0.918 38.957 38.000 0.064 0.000 1.288 152 I HN 0.491 nan 8.210 nan 0.000 0.448 153 L N 4.999 126.274 121.223 0.086 0.000 2.397 153 L HA 0.507 4.851 4.340 0.005 0.000 0.266 153 L C 0.810 177.720 176.870 0.066 0.000 1.040 153 L CA -1.177 53.712 54.840 0.081 0.000 0.800 153 L CB 0.759 42.878 42.059 0.100 0.000 1.324 153 L HN 0.539 nan 8.230 nan 0.000 0.469 154 K N 0.014 120.449 120.400 0.058 0.000 2.485 154 K HA 0.213 4.536 4.320 0.005 0.000 0.277 154 K C 0.733 177.357 176.600 0.041 0.000 0.990 154 K CA 0.367 56.681 56.287 0.046 0.000 0.994 154 K CB 0.199 32.722 32.500 0.039 0.000 0.906 154 K HN 0.782 nan 8.250 nan 0.000 0.488 155 G N 0.943 109.763 108.800 0.032 0.000 2.205 155 G HA2 -0.267 3.696 3.960 0.005 0.000 0.261 155 G HA3 -0.267 3.696 3.960 0.005 0.000 0.261 155 G C 0.058 174.965 174.900 0.012 0.000 0.980 155 G CA 0.112 45.224 45.100 0.021 0.000 0.632 155 G HN 0.532 nan 8.290 nan 0.000 0.533 156 V N 1.156 121.083 119.914 0.021 0.000 2.521 156 V HA 0.367 4.490 4.120 0.005 0.000 0.286 156 V C 0.901 177.014 176.094 0.032 0.000 1.034 156 V CA 0.008 62.320 62.300 0.019 0.000 1.045 156 V CB 0.994 32.840 31.823 0.038 0.000 0.974 156 V HN 0.438 nan 8.190 nan 0.000 0.480 157 C N 6.873 126.193 119.300 0.033 0.000 2.322 157 C HA 0.610 5.073 4.460 0.005 0.000 0.324 157 C C 0.115 175.156 174.990 0.084 0.000 1.284 157 C CA -0.822 58.225 59.018 0.048 0.000 1.606 157 C CB 0.189 27.949 27.740 0.034 0.000 2.251 157 C HN 0.707 nan 8.230 nan 0.000 0.502 158 I N 5.244 125.862 120.570 0.080 0.000 2.362 158 I HA 0.317 4.490 4.170 0.005 0.000 0.289 158 I C -2.141 174.024 176.117 0.080 0.000 0.994 158 I CA -1.764 59.589 61.300 0.089 0.000 1.158 158 I CB 1.427 39.460 38.000 0.055 0.000 1.315 158 I HN 0.325 nan 8.210 nan 0.000 0.451 159 P HA 0.043 nan 4.420 nan 0.000 0.271 159 P C -0.725 176.628 177.300 0.088 0.000 1.233 159 P CA -0.333 62.818 63.100 0.084 0.000 0.789 159 P CB 0.335 32.085 31.700 0.084 0.000 0.951 160 N N 1.594 120.356 118.700 0.104 0.000 2.416 160 N HA -0.052 4.691 4.740 0.005 0.000 0.246 160 N C 0.429 175.995 175.510 0.094 0.000 1.260 160 N CA 0.455 53.584 53.050 0.132 0.000 0.897 160 N CB -0.800 37.797 38.487 0.183 0.000 1.110 160 N HN 0.497 nan 8.380 nan 0.000 0.439 161 N N -0.415 118.321 118.700 0.060 0.000 2.641 161 N HA -0.188 4.555 4.740 0.005 0.000 0.267 161 N C -1.918 173.666 175.510 0.124 0.000 1.087 161 N CA 0.362 53.402 53.050 -0.017 0.000 0.731 161 N CB -0.769 37.531 38.487 -0.312 0.000 0.886 161 N HN 0.266 nan 8.380 nan 0.000 0.547 162 V N 1.202 121.234 119.914 0.198 0.000 2.789 162 V HA 0.598 4.721 4.120 0.005 0.000 0.311 162 V C -0.001 176.105 176.094 0.021 0.000 1.073 162 V CA -0.891 61.458 62.300 0.081 0.000 0.921 162 V CB 2.345 34.161 31.823 -0.011 0.000 1.009 162 V HN 0.095 nan 8.190 nan 0.000 0.426 163 V N 4.446 124.290 119.914 -0.116 0.000 2.417 163 V HA 0.503 4.626 4.120 0.005 0.000 0.291 163 V C -0.273 175.585 176.094 -0.394 0.000 1.024 163 V CA -0.652 61.425 62.300 -0.373 0.000 0.861 163 V CB 1.771 33.318 31.823 -0.459 0.000 0.985 163 V HN 0.584 nan 8.190 nan 0.000 0.436 164 V N 3.897 123.546 119.914 -0.441 0.000 2.394 164 V HA 0.605 4.728 4.120 0.005 0.000 0.282 164 V C 0.979 176.830 176.094 -0.404 0.000 1.031 164 V CA -0.341 61.746 62.300 -0.354 0.000 0.881 164 V CB 1.456 33.131 31.823 -0.247 0.000 0.982 164 V HN 0.977 nan 8.190 nan 0.000 0.451 165 G N 2.629 111.241 108.800 -0.315 0.000 2.544 165 G HA2 0.288 4.251 3.960 0.005 0.000 0.242 165 G HA3 0.288 4.251 3.960 0.005 0.000 0.242 165 G C 0.385 175.173 174.900 -0.187 0.000 1.247 165 G CA -0.040 44.892 45.100 -0.279 0.000 0.840 165 G HN 0.838 nan 8.290 nan 0.000 0.578 166 S N 0.393 116.006 115.700 -0.145 0.000 2.593 166 S HA -0.061 4.412 4.470 0.005 0.000 0.300 166 S C 0.951 175.613 174.600 0.105 0.000 1.267 166 S CA 0.645 58.828 58.200 -0.028 0.000 1.065 166 S CB -0.351 62.896 63.200 0.078 0.000 0.807 166 S HN 0.886 nan 8.310 nan 0.000 0.499 167 H N 0.760 119.804 119.070 -0.043 0.000 2.958 167 H HA -0.127 4.432 4.556 0.006 0.000 0.274 167 H C 0.239 175.559 175.328 -0.014 0.000 1.184 167 H CA 1.213 57.249 56.048 -0.019 0.000 1.143 167 H CB -2.538 27.215 29.762 -0.016 0.000 1.297 167 H HN 0.590 nan 8.280 nan 0.000 0.356 168 T N 0.691 115.268 114.554 0.039 0.000 2.884 168 T HA 0.428 4.781 4.350 0.005 0.000 0.298 168 T C 0.608 175.341 174.700 0.054 0.000 0.998 168 T CA -0.410 61.711 62.100 0.035 0.000 1.124 168 T CB 1.670 70.525 68.868 -0.022 0.000 0.931 168 T HN 0.067 nan 8.240 nan 0.000 0.531 169 V N 5.156 125.130 119.914 0.099 0.000 2.347 169 V HA 0.335 4.458 4.120 0.005 0.000 0.280 169 V C 0.009 176.223 176.094 0.200 0.000 1.021 169 V CA -0.719 61.662 62.300 0.135 0.000 0.847 169 V CB 0.944 32.853 31.823 0.142 0.000 0.990 169 V HN 0.695 nan 8.190 nan 0.000 0.444 170 L N 6.311 127.628 121.223 0.158 0.000 2.257 170 L HA 0.391 4.734 4.340 0.005 0.000 0.290 170 L C 0.440 177.397 176.870 0.145 0.000 1.044 170 L CA -0.370 54.553 54.840 0.138 0.000 0.810 170 L CB 0.810 42.937 42.059 0.113 0.000 1.193 170 L HN 0.901 nan 8.230 nan 0.000 0.425 171 Y N 1.888 122.227 120.300 0.064 0.000 2.430 171 Y HA 0.338 4.891 4.550 0.005 0.000 0.248 171 Y C 0.334 176.231 175.900 -0.004 0.000 1.108 171 Y CA -0.855 57.260 58.100 0.026 0.000 1.264 171 Y CB 0.309 38.779 38.460 0.016 0.000 1.172 171 Y HN 0.443 nan 8.280 nan 0.000 0.520 172 K N -0.155 119.935 120.400 -0.517 0.000 2.495 172 K HA 0.660 4.983 4.320 0.005 0.000 0.268 172 K C -0.972 175.390 176.600 -0.395 0.000 1.008 172 K CA -0.921 55.131 56.287 -0.391 0.000 0.882 172 K CB 1.720 33.953 32.500 -0.446 0.000 1.443 172 K HN -0.108 nan 8.250 nan 0.000 0.447 173 S N 0.306 115.823 115.700 -0.305 0.000 2.603 173 S HA 0.466 4.939 4.470 0.005 0.000 0.268 173 S C -0.817 173.520 174.600 -0.439 0.000 1.317 173 S CA -0.462 57.616 58.200 -0.204 0.000 1.012 173 S CB -0.057 63.084 63.200 -0.098 0.000 0.926 173 S HN 0.359 nan 8.310 nan 0.000 0.539 174 F N 0.503 120.418 119.950 -0.060 0.000 2.579 174 F HA 0.499 5.029 4.527 0.005 0.000 0.324 174 F C 1.278 177.064 175.800 -0.023 0.000 1.058 174 F CA -0.725 57.248 58.000 -0.046 0.000 0.944 174 F CB 1.599 40.571 39.000 -0.047 0.000 1.245 174 F HN 0.404 nan 8.300 nan 0.000 0.477 175 K N -0.034 120.466 120.400 0.166 0.000 2.435 175 K HA 0.072 4.395 4.320 0.005 0.000 0.199 175 K C -0.178 176.481 176.600 0.098 0.000 1.153 175 K CA 0.115 56.459 56.287 0.096 0.000 0.974 175 K CB 0.592 33.123 32.500 0.050 0.000 0.997 175 K HN 0.567 nan 8.250 nan 0.000 0.547 176 E N 3.803 124.075 120.200 0.119 0.000 2.257 176 E HA 0.084 4.437 4.350 0.005 0.000 0.278 176 E C -2.390 174.248 176.600 0.065 0.000 1.049 176 E CA -2.124 54.325 56.400 0.082 0.000 0.876 176 E CB 0.898 30.645 29.700 0.078 0.000 1.035 176 E HN -0.081 nan 8.360 nan 0.000 0.419 177 P HA 0.219 nan 4.420 nan 0.000 0.279 177 P C -0.886 176.442 177.300 0.047 0.000 1.276 177 P CA -0.417 62.718 63.100 0.059 0.000 0.801 177 P CB 0.489 32.234 31.700 0.075 0.000 1.127 178 N N -3.118 115.609 118.700 0.046 0.000 2.758 178 N HA -0.133 4.610 4.740 0.005 0.000 0.248 178 N C 0.006 175.535 175.510 0.031 0.000 1.076 178 N CA 0.974 54.049 53.050 0.043 0.000 0.696 178 N CB -2.441 36.078 38.487 0.054 0.000 0.979 178 N HN 0.768 nan 8.380 nan 0.000 0.550 179 C N -3.702 115.605 119.300 0.012 0.000 3.236 179 C HA 0.832 5.295 4.460 0.005 0.000 0.312 179 C C 0.221 175.171 174.990 -0.068 0.000 1.374 179 C CA -0.927 58.076 59.018 -0.025 0.000 1.455 179 C CB 1.842 29.556 27.740 -0.044 0.000 1.834 179 C HN 0.048 nan 8.230 nan 0.000 0.460 180 V N 2.029 121.884 119.914 -0.099 0.000 2.394 180 V HA 0.504 4.627 4.120 0.005 0.000 0.282 180 V C -0.067 175.899 176.094 -0.212 0.000 1.031 180 V CA -0.121 62.082 62.300 -0.161 0.000 0.881 180 V CB 1.190 32.927 31.823 -0.144 0.000 0.982 180 V HN 0.758 nan 8.190 nan 0.000 0.451 181 I N 4.134 124.529 120.570 -0.291 0.000 2.404 181 I HA 0.855 5.029 4.170 0.005 0.000 0.293 181 I C 0.183 176.146 176.117 -0.258 0.000 0.992 181 I CA -0.211 60.872 61.300 -0.362 0.000 1.149 181 I CB 1.786 39.399 38.000 -0.644 0.000 1.315 181 I HN 0.777 nan 8.210 nan 0.000 0.446 182 A N 4.109 126.824 122.820 -0.175 0.000 2.586 182 A HA 0.930 5.253 4.320 0.005 0.000 0.290 182 A C -0.306 177.253 177.584 -0.041 0.000 1.086 182 A CA -0.079 51.892 52.037 -0.109 0.000 0.665 182 A CB 1.194 20.126 19.000 -0.113 0.000 1.279 182 A HN 1.294 nan 8.150 nan 0.000 0.423 183 G N -0.818 107.975 108.800 -0.012 0.000 2.660 183 G HA2 0.441 4.405 3.960 0.005 0.000 0.247 183 G HA3 0.441 4.405 3.960 0.005 0.000 0.247 183 G C -0.083 174.851 174.900 0.057 0.000 1.328 183 G CA 0.453 45.563 45.100 0.018 0.000 0.884 183 G HN 2.333 nan 8.290 nan 0.000 0.531 184 S N 0.816 116.553 115.700 0.063 0.000 2.750 184 S HA 0.689 5.162 4.470 0.005 0.000 0.276 184 S C -2.077 172.569 174.600 0.075 0.000 1.165 184 S CA -0.104 58.149 58.200 0.088 0.000 1.047 184 S CB 1.101 64.338 63.200 0.061 0.000 1.056 184 S HN 0.979 nan 8.310 nan 0.000 0.481 185 P HA 0.470 nan 4.420 nan 0.000 0.275 185 P C -0.389 177.037 177.300 0.208 0.000 1.228 185 P CA -0.536 62.692 63.100 0.213 0.000 0.786 185 P CB 0.538 32.395 31.700 0.262 0.000 0.927 186 A N 2.942 125.921 122.820 0.265 0.000 2.561 186 A HA 0.301 4.624 4.320 0.005 0.000 0.251 186 A C 0.562 178.314 177.584 0.280 0.000 1.062 186 A CA 0.306 52.469 52.037 0.211 0.000 0.761 186 A CB -0.632 18.511 19.000 0.239 0.000 0.986 186 A HN 0.677 nan 8.150 nan 0.000 0.510 187 K N 2.291 122.772 120.400 0.134 0.000 2.536 187 K HA 0.649 4.972 4.320 0.005 0.000 0.269 187 K C -1.183 175.397 176.600 -0.033 0.000 0.965 187 K CA -0.960 55.420 56.287 0.154 0.000 0.860 187 K CB 1.185 33.760 32.500 0.124 0.000 1.423 187 K HN 0.370 nan 8.250 nan 0.000 0.438 188 I N 2.666 123.229 120.570 -0.012 0.000 2.662 188 I HA -0.092 4.082 4.170 0.005 0.000 0.285 188 I C 1.108 177.198 176.117 -0.045 0.000 1.161 188 I CA -0.160 61.091 61.300 -0.082 0.000 1.415 188 I CB 0.796 38.788 38.000 -0.014 0.000 1.385 188 I HN 0.600 nan 8.210 nan 0.000 0.552 189 V N 2.251 122.122 119.914 -0.072 0.000 3.645 189 V HA 0.335 4.458 4.120 0.005 0.000 0.275 189 V C 0.415 176.485 176.094 -0.041 0.000 1.356 189 V CA 0.120 62.392 62.300 -0.047 0.000 1.051 189 V CB -0.273 31.515 31.823 -0.057 0.000 0.828 189 V HN 0.758 nan 8.190 nan 0.000 0.441 190 K N 0.392 120.763 120.400 -0.049 0.000 2.542 190 K HA 0.560 4.883 4.320 0.005 0.000 0.259 190 K C -1.350 175.235 176.600 -0.025 0.000 0.932 190 K CA -0.390 55.878 56.287 -0.031 0.000 0.820 190 K CB 2.824 35.304 32.500 -0.034 0.000 1.345 190 K HN 0.408 nan 8.250 nan 0.000 0.432 191 E N 1.435 121.631 120.200 -0.007 0.000 2.320 191 E HA 0.339 4.692 4.350 0.005 0.000 0.264 191 E C -1.022 175.586 176.600 0.013 0.000 0.923 191 E CA -1.011 55.391 56.400 0.004 0.000 0.796 191 E CB 1.443 31.149 29.700 0.010 0.000 1.262 191 E HN 0.726 nan 8.360 nan 0.000 0.428 192 N N 0.356 119.070 118.700 0.022 0.000 2.771 192 N HA -0.201 4.543 4.740 0.005 0.000 0.249 192 N C -1.090 174.436 175.510 0.027 0.000 1.069 192 N CA 0.305 53.373 53.050 0.029 0.000 0.688 192 N CB -1.448 37.054 38.487 0.025 0.000 0.928 192 N HN 0.332 nan 8.380 nan 0.000 0.551 193 I N -4.307 116.284 120.570 0.035 0.000 3.108 193 I HA 0.915 5.088 4.170 0.005 0.000 0.312 193 I C -0.516 175.632 176.117 0.052 0.000 1.095 193 I CA -1.279 60.046 61.300 0.042 0.000 1.000 193 I CB 2.060 40.093 38.000 0.054 0.000 1.229 193 I HN -0.169 nan 8.210 nan 0.000 0.454 194 V N 3.838 123.784 119.914 0.055 0.000 2.808 194 V HA 0.618 4.741 4.120 0.005 0.000 0.308 194 V C -1.580 174.582 176.094 0.113 0.000 1.099 194 V CA -0.320 61.991 62.300 0.019 0.000 0.920 194 V CB 1.937 33.747 31.823 -0.022 0.000 1.014 194 V HN 1.005 nan 8.190 nan 0.000 0.425 195 W N 5.189 126.550 121.300 0.102 0.000 2.509 195 W HA 0.920 5.582 4.660 0.004 0.000 0.351 195 W C -0.338 176.275 176.519 0.157 0.000 1.107 195 W CA -0.480 56.947 57.345 0.137 0.000 1.264 195 W CB 1.592 31.191 29.460 0.232 0.000 1.312 195 W HN 0.901 nan 8.180 nan 0.000 0.608 196 G N 1.047 110.049 108.800 0.337 0.000 2.733 196 G HA2 0.415 4.378 3.960 0.005 0.000 0.288 196 G HA3 0.415 4.378 3.960 0.005 0.000 0.288 196 G C -0.001 175.041 174.900 0.237 0.000 1.373 196 G CA -0.980 44.207 45.100 0.146 0.000 0.895 196 G HN 0.549 nan 8.290 nan 0.000 0.479 197 R N -0.750 119.826 120.500 0.126 0.000 2.173 197 R HA 0.130 4.474 4.340 0.005 0.000 0.208 197 R C 0.161 176.452 176.300 -0.015 0.000 1.035 197 R CA 0.614 56.742 56.100 0.045 0.000 1.004 197 R CB 0.176 30.517 30.300 0.067 0.000 0.917 197 R HN 0.252 nan 8.270 nan 0.000 0.462 198 K N 0.864 121.258 120.400 -0.010 0.000 2.339 198 K HA 0.272 4.595 4.320 0.005 0.000 0.264 198 K C 0.379 176.899 176.600 -0.133 0.000 0.986 198 K CA -0.199 56.039 56.287 -0.081 0.000 0.866 198 K CB 1.817 34.169 32.500 -0.246 0.000 1.103 198 K HN -0.069 nan 8.250 nan 0.000 0.441 199 M N 1.538 121.115 119.600 -0.038 0.000 2.374 199 M HA -0.112 4.371 4.480 0.005 0.000 0.264 199 M C 1.544 177.840 176.300 -0.007 0.000 1.067 199 M CA 1.543 56.841 55.300 -0.004 0.000 1.103 199 M CB -0.228 32.395 32.600 0.038 0.000 1.402 199 M HN 0.685 nan 8.290 nan 0.000 0.444 200 Y N -1.091 119.171 120.300 -0.063 0.000 2.439 200 Y HA 0.045 4.597 4.550 0.003 0.000 0.292 200 Y C 0.432 176.292 175.900 -0.067 0.000 1.130 200 Y CA 0.191 58.239 58.100 -0.087 0.000 1.254 200 Y CB -1.382 36.993 38.460 -0.142 0.000 1.000 200 Y HN 0.154 nan 8.280 nan 0.000 0.554 201 H N 0.665 119.435 119.070 -0.500 0.000 2.815 201 H HA 0.110 4.668 4.556 0.004 0.000 0.350 201 H C 1.119 176.390 175.328 -0.096 0.000 1.080 201 H CA 0.238 56.100 56.048 -0.310 0.000 1.433 201 H CB 1.277 30.814 29.762 -0.375 0.000 1.432 201 H HN 0.256 nan 8.280 nan 0.000 0.592 202 S N 1.436 117.210 115.700 0.123 0.000 2.355 202 S HA -0.079 4.394 4.470 0.005 0.000 0.222 202 S C 0.955 175.582 174.600 0.044 0.000 1.031 202 S CA 1.367 59.614 58.200 0.078 0.000 0.993 202 S CB 0.108 63.357 63.200 0.083 0.000 0.859 202 S HN 0.861 nan 8.310 nan 0.000 0.453 203 T N -1.279 113.288 114.554 0.022 0.000 2.841 203 T HA 0.496 4.849 4.350 0.005 0.000 0.296 203 T C 0.942 175.555 174.700 -0.144 0.000 1.166 203 T CA -0.724 61.353 62.100 -0.038 0.000 1.007 203 T CB 1.265 70.162 68.868 0.047 0.000 1.253 203 T HN 0.138 nan 8.240 nan 0.000 0.511 204 M N 0.015 119.434 119.600 -0.301 0.000 2.213 204 M HA 0.008 4.491 4.480 0.005 0.000 0.263 204 M C 1.369 177.460 176.300 -0.348 0.000 1.062 204 M CA 1.477 56.561 55.300 -0.359 0.000 1.105 204 M CB -1.112 31.202 32.600 -0.477 0.000 1.385 204 M HN 0.706 nan 8.290 nan 0.000 0.417 205 Y N 1.659 121.842 120.300 -0.195 0.000 2.403 205 Y HA -0.128 4.425 4.550 0.004 0.000 0.291 205 Y C 1.945 177.782 175.900 -0.105 0.000 1.143 205 Y CA 0.940 58.968 58.100 -0.120 0.000 1.257 205 Y CB -0.544 37.838 38.460 -0.130 0.000 0.984 205 Y HN 0.388 nan 8.280 nan 0.000 0.550 206 D N -0.250 120.104 120.400 -0.077 0.000 2.347 206 D HA -0.098 4.545 4.640 0.005 0.000 0.215 206 D C 0.033 175.974 176.300 -0.599 0.000 0.976 206 D CA 0.846 54.696 54.000 -0.250 0.000 0.884 206 D CB -0.019 40.646 40.800 -0.224 0.000 0.915 206 D HN 0.274 nan 8.370 nan 0.000 0.526 207 D N 0.292 120.413 120.400 -0.466 0.000 2.454 207 D HA 0.118 4.761 4.640 0.005 0.000 0.225 207 D C -1.795 174.425 176.300 -0.133 0.000 1.081 207 D CA -2.284 51.478 54.000 -0.396 0.000 0.864 207 D CB 1.851 42.483 40.800 -0.280 0.000 1.040 207 D HN -0.146 nan 8.370 nan 0.000 0.517 208 P HA -0.107 nan 4.420 nan 0.000 0.221 208 P C 1.231 178.490 177.300 -0.068 0.000 1.145 208 P CA 1.072 64.144 63.100 -0.046 0.000 0.795 208 P CB -0.071 31.615 31.700 -0.024 0.000 0.775 209 T N -3.712 110.804 114.554 -0.064 0.000 3.113 209 T HA 0.012 4.365 4.350 0.005 0.000 0.263 209 T C 1.449 176.073 174.700 -0.125 0.000 1.143 209 T CA 0.681 62.731 62.100 -0.084 0.000 1.090 209 T CB -0.932 67.909 68.868 -0.045 0.000 0.922 209 T HN 0.096 nan 8.240 nan 0.000 0.521 210 L N 0.053 121.225 121.223 -0.085 0.000 2.616 210 L HA 0.300 4.643 4.340 0.005 0.000 0.229 210 L C 2.307 179.088 176.870 -0.149 0.000 1.110 210 L CA -0.120 54.720 54.840 0.000 0.000 0.884 210 L CB -0.507 41.594 42.059 0.071 0.000 1.115 210 L HN 0.264 nan 8.230 nan 0.000 0.481 211 N N 1.602 120.128 118.700 -0.289 0.000 2.069 211 N HA -0.286 4.457 4.740 0.005 0.000 0.196 211 N C 1.552 176.581 175.510 -0.802 0.000 1.024 211 N CA 2.100 54.769 53.050 -0.635 0.000 0.869 211 N CB -0.114 38.169 38.487 -0.340 0.000 1.035 211 N HN 0.568 nan 8.380 nan 0.000 0.434 212 E N 0.531 120.324 120.200 -0.678 0.000 2.333 212 E HA -0.158 4.196 4.350 0.005 0.000 0.198 212 E C 0.870 177.017 176.600 -0.755 0.000 1.007 212 E CA 0.985 56.947 56.400 -0.731 0.000 0.845 212 E CB -0.344 28.872 29.700 -0.806 0.000 0.766 212 E HN 0.482 nan 8.360 nan 0.000 0.507 213 F N -0.343 119.412 119.950 -0.324 0.000 2.749 213 F HA 0.148 4.677 4.527 0.004 0.000 0.300 213 F C 1.085 176.849 175.800 -0.060 0.000 1.103 213 F CA -0.137 57.757 58.000 -0.176 0.000 1.342 213 F CB 0.310 39.208 39.000 -0.169 0.000 1.098 213 F HN 0.146 nan 8.300 nan 0.000 0.586 214 Y N -1.648 118.667 120.300 0.025 0.000 2.499 214 Y HA 0.543 5.096 4.550 0.005 0.000 0.253 214 Y C 0.144 176.050 175.900 0.009 0.000 1.105 214 Y CA -1.128 56.983 58.100 0.018 0.000 1.240 214 Y CB -0.144 38.310 38.460 -0.010 0.000 1.289 214 Y HN -0.175 nan 8.280 nan 0.000 0.534 215 K N 0.000 120.197 120.400 -0.338 0.000 2.780 215 K HA 0.000 4.323 4.320 0.005 0.000 0.191 215 K CA 0.000 56.157 56.287 -0.216 0.000 0.838 215 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 215 K HN 0.000 nan 8.250 nan 0.000 0.543