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 2gx0_1_A DATA FIRST_RESID 2 DATA SEQUENCE SVIKPDMKIK LRMEGAVNGH PFAIEGVGLG KPFEGKQSMD LKVKEGGPLP DATA SEQUENCE FAYDILTTVF XXXNRVFAKY PENIVDYFKQ SFPEGYSWER SMNYEDGGIC DATA SEQUENCE NATNDITLDG DCYIYEIRFD GVNFPANGPV MQKRTVKWEP STEKLYVRDG DATA SEQUENCE VLKGDVNMAL SLEGGGHYRC DFKTTYKAKK VVQLPDYHFV DHHIEIKSHD DATA SEQUENCE KDYSNVNLHE HAEAHSELPR 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.646 174.600 0.077 0.000 1.055 2 S CA 0.000 58.246 58.200 0.077 0.000 1.107 2 S CB 0.000 63.261 63.200 0.101 0.000 0.593 3 V N -0.660 119.297 119.914 0.072 0.000 2.970 3 V HA 0.314 4.440 4.120 0.011 0.000 0.260 3 V C 0.671 176.771 176.094 0.012 0.000 1.100 3 V CA 0.528 62.854 62.300 0.042 0.000 1.122 3 V CB -1.020 30.839 31.823 0.060 0.000 0.721 3 V HN 0.665 nan 8.190 nan 0.000 0.483 4 I N 2.684 123.292 120.570 0.063 0.000 2.322 4 I HA 0.435 4.611 4.170 0.011 0.000 0.292 4 I C 0.253 176.480 176.117 0.182 0.000 1.060 4 I CA -0.135 61.181 61.300 0.027 0.000 1.309 4 I CB 0.350 38.335 38.000 -0.024 0.000 1.415 4 I HN 0.262 nan 8.210 nan 0.000 0.492 5 K N 8.003 128.465 120.400 0.104 0.000 2.095 5 K HA 0.421 4.747 4.320 0.011 0.000 0.252 5 K C -1.636 175.130 176.600 0.277 0.000 0.977 5 K CA -2.031 54.371 56.287 0.192 0.000 0.900 5 K CB 0.792 33.338 32.500 0.077 0.000 1.060 5 K HN 0.073 nan 8.250 nan 0.000 0.449 6 P HA -0.106 nan 4.420 nan 0.000 0.218 6 P C -0.554 176.880 177.300 0.223 0.000 1.148 6 P CA 1.458 64.766 63.100 0.347 0.000 0.822 6 P CB 0.372 32.200 31.700 0.212 0.000 0.784 7 D N -0.610 119.882 120.400 0.154 0.000 2.593 7 D HA 0.387 5.033 4.640 0.011 0.000 0.251 7 D C -0.011 176.352 176.300 0.104 0.000 1.140 7 D CA -0.063 54.014 54.000 0.128 0.000 0.855 7 D CB 1.687 42.539 40.800 0.088 0.000 1.267 7 D HN -0.017 nan 8.370 nan 0.000 0.532 8 M N 0.950 120.643 119.600 0.154 0.000 2.631 8 M HA 0.394 4.880 4.480 0.011 0.000 0.288 8 M C -0.322 176.074 176.300 0.161 0.000 1.260 8 M CA -0.810 54.558 55.300 0.113 0.000 0.842 8 M CB 3.092 35.743 32.600 0.084 0.000 1.743 8 M HN -0.109 nan 8.290 nan 0.000 0.461 9 K N 0.859 121.307 120.400 0.080 0.000 2.211 9 K HA 0.843 5.170 4.320 0.011 0.000 0.237 9 K C -1.255 175.427 176.600 0.136 0.000 1.002 9 K CA -0.671 55.661 56.287 0.074 0.000 0.885 9 K CB 1.988 34.490 32.500 0.003 0.000 1.136 9 K HN 0.497 nan 8.250 nan 0.000 0.448 10 I N 1.127 121.724 120.570 0.045 0.000 2.619 10 I HA 0.348 4.525 4.170 0.011 0.000 0.292 10 I C -0.987 175.050 176.117 -0.133 0.000 1.100 10 I CA -0.783 60.489 61.300 -0.046 0.000 1.043 10 I CB 2.184 40.120 38.000 -0.106 0.000 1.239 10 I HN 0.333 nan 8.210 nan 0.000 0.420 11 K N 6.363 126.642 120.400 -0.202 0.000 2.482 11 K HA 0.789 5.115 4.320 0.011 0.000 0.251 11 K C -1.688 174.803 176.600 -0.181 0.000 0.936 11 K CA -0.704 55.502 56.287 -0.135 0.000 0.791 11 K CB 2.933 35.399 32.500 -0.057 0.000 1.213 11 K HN 0.462 nan 8.250 nan 0.000 0.428 12 L N -0.878 120.293 121.223 -0.086 0.000 2.540 12 L HA 0.685 5.031 4.340 0.011 0.000 0.256 12 L C -1.354 175.572 176.870 0.093 0.000 1.001 12 L CA -0.849 54.010 54.840 0.030 0.000 0.843 12 L CB 2.107 44.228 42.059 0.104 0.000 1.436 12 L HN 0.613 nan 8.230 nan 0.000 0.410 13 R N 2.302 122.892 120.500 0.150 0.000 2.515 13 R HA 0.727 5.074 4.340 0.011 0.000 0.291 13 R C -1.763 174.639 176.300 0.171 0.000 1.046 13 R CA -0.633 55.549 56.100 0.138 0.000 0.914 13 R CB 1.732 32.081 30.300 0.082 0.000 1.191 13 R HN 1.010 nan 8.270 nan 0.000 0.435 14 M N 3.579 123.310 119.600 0.218 0.000 2.364 14 M HA 0.426 4.912 4.480 0.011 0.000 0.334 14 M C -1.330 174.992 176.300 0.037 0.000 1.107 14 M CA -0.252 55.156 55.300 0.180 0.000 0.988 14 M CB 1.786 34.591 32.600 0.341 0.000 1.673 14 M HN 0.650 nan 8.290 nan 0.000 0.441 15 E N 2.934 123.095 120.200 -0.065 0.000 2.234 15 E HA 0.741 5.098 4.350 0.011 0.000 0.266 15 E C -0.719 175.706 176.600 -0.292 0.000 0.877 15 E CA -0.677 55.612 56.400 -0.186 0.000 0.758 15 E CB 2.441 32.083 29.700 -0.098 0.000 1.170 15 E HN 0.968 nan 8.360 nan 0.000 0.415 16 G N 0.993 109.427 108.800 -0.610 0.000 2.561 16 G HA2 0.738 4.704 3.960 0.011 0.000 0.310 16 G HA3 0.738 4.704 3.960 0.011 0.000 0.310 16 G C -1.770 172.851 174.900 -0.465 0.000 1.292 16 G CA -0.100 44.715 45.100 -0.475 0.000 0.811 16 G HN 0.590 nan 8.290 nan 0.000 0.482 17 A N -1.447 121.399 122.820 0.043 0.000 2.589 17 A HA 0.770 5.096 4.320 0.011 0.000 0.296 17 A C -1.696 176.104 177.584 0.360 0.000 1.062 17 A CA -0.457 51.756 52.037 0.293 0.000 0.686 17 A CB 1.856 20.931 19.000 0.126 0.000 1.282 17 A HN 1.610 nan 8.150 nan 0.000 0.404 18 V N 2.402 122.482 119.914 0.276 0.000 2.483 18 V HA 0.401 4.528 4.120 0.011 0.000 0.297 18 V C -0.181 176.012 176.094 0.165 0.000 1.027 18 V CA -0.597 61.751 62.300 0.079 0.000 0.855 18 V CB 1.360 32.876 31.823 -0.511 0.000 0.995 18 V HN 1.000 nan 8.190 nan 0.000 0.424 19 N N 3.968 122.766 118.700 0.164 0.000 2.727 19 N HA -0.210 4.536 4.740 0.011 0.000 0.249 19 N C 1.186 176.719 175.510 0.037 0.000 1.048 19 N CA 1.777 54.911 53.050 0.141 0.000 0.714 19 N CB -1.096 37.520 38.487 0.215 0.000 0.959 19 N HN 1.545 nan 8.380 nan 0.000 0.544 20 G N -1.938 106.858 108.800 -0.008 0.000 2.184 20 G HA2 -0.355 3.611 3.960 0.011 0.000 0.264 20 G HA3 -0.355 3.611 3.960 0.011 0.000 0.264 20 G C -0.165 174.610 174.900 -0.209 0.000 0.975 20 G CA 0.658 45.679 45.100 -0.131 0.000 0.642 20 G HN 0.738 nan 8.290 nan 0.000 0.536 21 H N 2.065 121.221 119.070 0.142 0.000 2.597 21 H HA 0.464 5.027 4.556 0.011 0.000 0.303 21 H C -1.939 173.554 175.328 0.275 0.000 1.057 21 H CA -1.230 54.926 56.048 0.180 0.000 1.261 21 H CB 1.596 31.468 29.762 0.183 0.000 1.397 21 H HN 0.215 nan 8.280 nan 0.000 0.461 22 P HA 0.099 nan 4.420 nan 0.000 0.272 22 P C -0.825 176.708 177.300 0.389 0.000 1.223 22 P CA -0.119 63.126 63.100 0.242 0.000 0.784 22 P CB 1.022 32.789 31.700 0.112 0.000 0.923 23 F N -1.924 118.118 119.950 0.153 0.000 2.741 23 F HA 0.773 5.306 4.527 0.010 0.000 0.311 23 F C -2.183 173.696 175.800 0.133 0.000 1.149 23 F CA -1.342 56.748 58.000 0.151 0.000 0.930 23 F CB 0.746 39.869 39.000 0.205 0.000 1.312 23 F HN 0.520 nan 8.300 nan 0.000 0.450 24 A N 2.028 124.976 122.820 0.213 0.000 2.488 24 A HA 0.871 5.197 4.320 0.011 0.000 0.298 24 A C -1.713 176.027 177.584 0.259 0.000 1.044 24 A CA -0.717 51.387 52.037 0.112 0.000 0.693 24 A CB 1.409 20.445 19.000 0.060 0.000 1.272 24 A HN 0.846 nan 8.150 nan 0.000 0.402 25 I N 1.024 121.755 120.570 0.268 0.000 2.686 25 I HA 0.451 4.627 4.170 0.011 0.000 0.295 25 I C -0.413 175.812 176.117 0.180 0.000 1.114 25 I CA -0.331 61.130 61.300 0.269 0.000 1.038 25 I CB 2.561 40.814 38.000 0.421 0.000 1.238 25 I HN 0.743 nan 8.210 nan 0.000 0.420 26 E N 2.525 122.780 120.200 0.092 0.000 2.277 26 E HA 0.777 5.134 4.350 0.011 0.000 0.266 26 E C -0.660 175.921 176.600 -0.032 0.000 0.901 26 E CA -0.837 55.589 56.400 0.044 0.000 0.782 26 E CB 2.909 32.632 29.700 0.039 0.000 1.228 26 E HN 0.783 nan 8.360 nan 0.000 0.424 27 G N 0.135 108.903 108.800 -0.052 0.000 2.692 27 G HA2 0.556 4.522 3.960 0.011 0.000 0.291 27 G HA3 0.556 4.522 3.960 0.011 0.000 0.291 27 G C -1.765 173.084 174.900 -0.084 0.000 1.423 27 G CA -0.423 44.616 45.100 -0.103 0.000 0.843 27 G HN 0.348 nan 8.290 nan 0.000 0.486 28 V N -0.150 119.712 119.914 -0.087 0.000 2.888 28 V HA 0.992 5.118 4.120 0.011 0.000 0.309 28 V C 0.168 176.211 176.094 -0.085 0.000 1.114 28 V CA 0.675 62.928 62.300 -0.079 0.000 0.940 28 V CB 1.828 33.619 31.823 -0.054 0.000 1.021 28 V HN 1.793 nan 8.190 nan 0.000 0.426 29 G N 4.529 113.278 108.800 -0.086 0.000 2.634 29 G HA2 0.765 4.731 3.960 0.011 0.000 0.309 29 G HA3 0.765 4.731 3.960 0.011 0.000 0.309 29 G C -1.584 173.271 174.900 -0.075 0.000 1.299 29 G CA -0.124 44.918 45.100 -0.097 0.000 0.798 29 G HN 1.633 nan 8.290 nan 0.000 0.490 30 L N -3.012 118.146 121.223 -0.108 0.000 2.622 30 L HA 0.999 5.346 4.340 0.011 0.000 0.258 30 L C -0.258 176.523 176.870 -0.149 0.000 0.996 30 L CA -0.621 54.183 54.840 -0.060 0.000 0.858 30 L CB 1.784 43.826 42.059 -0.028 0.000 1.449 30 L HN 1.522 nan 8.230 nan 0.000 0.411 31 G N 0.648 109.433 108.800 -0.025 0.000 2.600 31 G HA2 0.529 4.496 3.960 0.011 0.000 0.293 31 G HA3 0.529 4.496 3.960 0.011 0.000 0.293 31 G C -2.046 173.019 174.900 0.276 0.000 1.408 31 G CA -0.893 44.173 45.100 -0.057 0.000 0.782 31 G HN 0.580 nan 8.290 nan 0.000 0.482 32 K N 1.424 121.997 120.400 0.288 0.000 2.530 32 K HA 0.308 4.635 4.320 0.011 0.000 0.230 32 K C -2.079 174.710 176.600 0.315 0.000 1.002 32 K CA -1.643 54.808 56.287 0.274 0.000 1.014 32 K CB 2.957 35.565 32.500 0.178 0.000 1.286 32 K HN 0.069 nan 8.250 nan 0.000 0.480 33 P HA -0.185 nan 4.420 nan 0.000 0.216 33 P C 0.540 177.740 177.300 -0.167 0.000 1.154 33 P CA 1.399 64.397 63.100 -0.170 0.000 0.865 33 P CB 0.104 31.454 31.700 -0.583 0.000 0.789 34 F N -0.781 119.249 119.950 0.133 0.000 2.407 34 F HA -0.053 4.484 4.527 0.017 0.000 0.299 34 F C 2.101 177.979 175.800 0.131 0.000 1.097 34 F CA 0.724 58.797 58.000 0.121 0.000 1.422 34 F CB -0.398 38.657 39.000 0.091 0.000 1.067 34 F HN -0.097 nan 8.300 nan 0.000 0.539 35 E N -0.257 120.104 120.200 0.270 0.000 2.452 35 E HA 0.142 4.499 4.350 0.011 0.000 0.197 35 E C 1.777 178.494 176.600 0.195 0.000 1.022 35 E CA 0.699 57.218 56.400 0.199 0.000 0.890 35 E CB -0.021 29.761 29.700 0.136 0.000 0.918 35 E HN 0.279 nan 8.360 nan 0.000 0.496 36 G N 2.177 111.113 108.800 0.226 0.000 2.221 36 G HA2 -0.307 3.659 3.960 0.011 0.000 0.265 36 G HA3 -0.307 3.659 3.960 0.011 0.000 0.265 36 G C -0.037 175.015 174.900 0.254 0.000 1.041 36 G CA 0.658 45.916 45.100 0.264 0.000 0.807 36 G HN 0.181 nan 8.290 nan 0.000 0.502 37 K N -0.183 120.315 120.400 0.164 0.000 2.371 37 K HA 0.672 4.998 4.320 0.011 0.000 0.251 37 K C 0.081 176.642 176.600 -0.065 0.000 0.934 37 K CA -0.749 55.559 56.287 0.035 0.000 0.798 37 K CB 1.881 34.343 32.500 -0.064 0.000 1.204 37 K HN 0.575 nan 8.250 nan 0.000 0.427 38 Q N -0.452 119.244 119.800 -0.174 0.000 2.522 38 Q HA 0.616 4.962 4.340 0.011 0.000 0.285 38 Q C -1.510 174.283 176.000 -0.345 0.000 0.982 38 Q CA -1.052 54.516 55.803 -0.392 0.000 0.805 38 Q CB 2.082 30.345 28.738 -0.791 0.000 1.457 38 Q HN 0.617 nan 8.270 nan 0.000 0.394 39 S N 1.012 116.469 115.700 -0.405 0.000 2.550 39 S HA 0.876 5.353 4.470 0.011 0.000 0.270 39 S C -0.674 173.743 174.600 -0.305 0.000 1.145 39 S CA -0.771 57.104 58.200 -0.541 0.000 0.852 39 S CB 1.686 64.315 63.200 -0.951 0.000 1.119 39 S HN 0.968 nan 8.310 nan 0.000 0.465 40 M N 0.287 119.757 119.600 -0.216 0.000 2.603 40 M HA 0.644 5.131 4.480 0.011 0.000 0.275 40 M C -2.408 173.842 176.300 -0.085 0.000 1.226 40 M CA -0.658 54.565 55.300 -0.127 0.000 0.870 40 M CB 2.026 34.566 32.600 -0.099 0.000 1.716 40 M HN 0.428 nan 8.290 nan 0.000 0.482 41 D N 2.882 123.233 120.400 -0.081 0.000 2.308 41 D HA 0.670 5.316 4.640 0.011 0.000 0.242 41 D C -1.249 174.994 176.300 -0.094 0.000 1.059 41 D CA -0.160 53.800 54.000 -0.066 0.000 0.830 41 D CB 2.425 43.195 40.800 -0.050 0.000 1.161 41 D HN 0.536 nan 8.370 nan 0.000 0.494 42 L N 1.953 123.115 121.223 -0.102 0.000 2.329 42 L HA 0.472 4.818 4.340 0.011 0.000 0.279 42 L C 0.212 177.056 176.870 -0.044 0.000 1.014 42 L CA -0.664 54.098 54.840 -0.130 0.000 0.814 42 L CB 1.718 43.642 42.059 -0.226 0.000 1.257 42 L HN -0.023 nan 8.230 nan 0.000 0.424 43 K N 2.091 122.485 120.400 -0.010 0.000 2.426 43 K HA 0.477 4.804 4.320 0.011 0.000 0.254 43 K C -1.204 175.449 176.600 0.089 0.000 0.936 43 K CA -0.783 55.523 56.287 0.032 0.000 0.801 43 K CB 2.650 35.159 32.500 0.015 0.000 1.139 43 K HN 0.211 nan 8.250 nan 0.000 0.424 44 V N 4.661 124.649 119.914 0.124 0.000 2.479 44 V HA -0.002 4.124 4.120 0.011 0.000 0.281 44 V C 0.983 177.150 176.094 0.122 0.000 1.031 44 V CA 0.312 62.711 62.300 0.165 0.000 1.038 44 V CB 0.739 32.657 31.823 0.158 0.000 0.981 44 V HN 0.703 nan 8.190 nan 0.000 0.478 45 K N 3.013 123.494 120.400 0.135 0.000 2.313 45 K HA 0.290 4.616 4.320 0.011 0.000 0.197 45 K C 0.384 177.046 176.600 0.103 0.000 1.061 45 K CA 0.538 56.885 56.287 0.100 0.000 0.980 45 K CB 0.678 33.230 32.500 0.086 0.000 0.888 45 K HN 0.737 nan 8.250 nan 0.000 0.502 46 E N -1.220 119.065 120.200 0.141 0.000 2.383 46 E HA 0.440 4.796 4.350 0.011 0.000 0.275 46 E C -0.287 176.433 176.600 0.201 0.000 0.918 46 E CA -0.296 56.188 56.400 0.139 0.000 0.764 46 E CB 2.106 31.876 29.700 0.116 0.000 1.252 46 E HN 0.166 nan 8.360 nan 0.000 0.449 47 G N 1.224 110.127 108.800 0.171 0.000 2.148 47 G HA2 -0.239 3.728 3.960 0.011 0.000 0.254 47 G HA3 -0.239 3.728 3.960 0.011 0.000 0.254 47 G C 0.423 175.399 174.900 0.127 0.000 0.981 47 G CA -0.078 45.141 45.100 0.198 0.000 0.670 47 G HN 0.729 nan 8.290 nan 0.000 0.528 48 G N 0.339 109.193 108.800 0.090 0.000 2.448 48 G HA2 0.678 4.644 3.960 0.011 0.000 0.285 48 G HA3 0.678 4.644 3.960 0.011 0.000 0.285 48 G C -1.100 173.811 174.900 0.017 0.000 1.176 48 G CA -0.341 44.782 45.100 0.037 0.000 0.852 48 G HN 0.374 nan 8.290 nan 0.000 0.530 49 P HA 0.246 nan 4.420 nan 0.000 0.280 49 P C -0.086 177.148 177.300 -0.111 0.000 1.244 49 P CA -0.445 62.631 63.100 -0.040 0.000 0.784 49 P CB 1.315 32.996 31.700 -0.032 0.000 0.913 50 L N 5.288 126.383 121.223 -0.213 0.000 2.513 50 L HA 0.055 4.401 4.340 0.011 0.000 0.272 50 L C -0.903 175.687 176.870 -0.467 0.000 1.187 50 L CA -1.083 53.456 54.840 -0.502 0.000 0.895 50 L CB 0.088 41.577 42.059 -0.951 0.000 1.147 50 L HN 0.332 nan 8.230 nan 0.000 0.483 51 P HA 0.023 nan 4.420 nan 0.000 0.257 51 P C -0.491 176.732 177.300 -0.129 0.000 1.281 51 P CA 0.306 63.302 63.100 -0.173 0.000 0.826 51 P CB -0.042 31.612 31.700 -0.077 0.000 1.237 52 F N -1.794 118.011 119.950 -0.241 0.000 2.611 52 F HA 0.816 5.349 4.527 0.010 0.000 0.324 52 F C -0.350 175.241 175.800 -0.348 0.000 1.061 52 F CA -2.327 55.490 58.000 -0.306 0.000 0.954 52 F CB 0.396 39.181 39.000 -0.357 0.000 1.301 52 F HN -0.219 nan 8.300 nan 0.000 0.482 53 A N 1.373 124.103 122.820 -0.149 0.000 2.522 53 A HA 0.077 4.403 4.320 0.011 0.000 0.256 53 A C 0.398 177.867 177.584 -0.192 0.000 1.086 53 A CA -0.139 51.747 52.037 -0.251 0.000 0.763 53 A CB -0.841 18.025 19.000 -0.223 0.000 1.024 53 A HN 0.984 nan 8.150 nan 0.000 0.502 54 Y N 1.812 121.798 120.300 -0.524 0.000 2.256 54 Y HA -0.232 4.324 4.550 0.010 0.000 0.288 54 Y C 1.668 177.526 175.900 -0.070 0.000 1.155 54 Y CA 2.425 60.309 58.100 -0.360 0.000 1.203 54 Y CB 0.172 38.307 38.460 -0.541 0.000 0.980 54 Y HN 0.800 nan 8.280 nan 0.000 0.530 55 D N 0.427 120.863 120.400 0.060 0.000 2.228 55 D HA -0.227 4.419 4.640 0.011 0.000 0.203 55 D C 2.096 178.627 176.300 0.385 0.000 0.988 55 D CA 1.827 55.923 54.000 0.161 0.000 0.864 55 D CB -0.515 40.172 40.800 -0.187 0.000 0.928 55 D HN 0.685 nan 8.370 nan 0.000 0.469 56 I N -2.203 118.513 120.570 0.242 0.000 2.756 56 I HA -0.133 4.044 4.170 0.011 0.000 0.262 56 I C 1.827 178.145 176.117 0.334 0.000 1.225 56 I CA 0.902 62.476 61.300 0.457 0.000 1.472 56 I CB -0.231 37.922 38.000 0.254 0.000 1.094 56 I HN -0.089 nan 8.210 nan 0.000 0.454 57 L N 1.077 122.298 121.223 -0.004 0.000 2.354 57 L HA 0.002 4.349 4.340 0.011 0.000 0.212 57 L C 2.862 179.640 176.870 -0.154 0.000 1.091 57 L CA 1.075 55.698 54.840 -0.361 0.000 0.828 57 L CB -0.766 40.903 42.059 -0.650 0.000 0.973 57 L HN 0.390 nan 8.230 nan 0.000 0.461 58 T N -2.591 112.117 114.554 0.257 0.000 2.699 58 T HA -0.262 4.094 4.350 0.011 0.000 0.268 58 T C 1.845 176.731 174.700 0.310 0.000 1.036 58 T CA 2.066 64.432 62.100 0.442 0.000 1.147 58 T CB -1.057 68.155 68.868 0.574 0.000 0.862 58 T HN 0.442 nan 8.240 nan 0.000 0.446 59 T N -0.618 114.061 114.554 0.208 0.000 3.113 59 T HA 0.114 4.471 4.350 0.011 0.000 0.263 59 T C 1.814 176.573 174.700 0.099 0.000 1.143 59 T CA 0.617 62.768 62.100 0.086 0.000 1.090 59 T CB -0.592 68.279 68.868 0.004 0.000 0.922 59 T HN 0.319 nan 8.240 nan 0.000 0.521 60 V N -0.307 119.677 119.914 0.118 0.000 2.725 60 V HA 0.253 4.379 4.120 0.011 0.000 0.247 60 V C 1.271 177.521 176.094 0.260 0.000 1.058 60 V CA 0.322 62.768 62.300 0.243 0.000 1.080 60 V CB -0.618 31.312 31.823 0.179 0.000 0.713 60 V HN 0.448 nan 8.190 nan 0.000 0.465 66 R N 1.942 122.363 120.500 -0.132 0.000 2.339 66 R HA 0.166 4.512 4.340 0.011 0.000 0.199 66 R C 1.353 177.399 176.300 -0.425 0.000 1.018 66 R CA 0.540 56.302 56.100 -0.563 0.000 1.036 66 R CB -0.448 28.870 30.300 -1.638 0.000 0.899 66 R HN 0.446 nan 8.270 nan 0.000 0.473 67 V N -0.219 119.569 119.914 -0.209 0.000 2.759 67 V HA -0.036 4.091 4.120 0.011 0.000 0.256 67 V C 0.167 176.058 176.094 -0.337 0.000 1.080 67 V CA 1.104 63.265 62.300 -0.232 0.000 1.101 67 V CB -0.232 31.352 31.823 -0.399 0.000 0.698 67 V HN 0.185 nan 8.190 nan 0.000 0.477 68 F N 1.300 121.219 119.950 -0.052 0.000 2.573 68 F HA 0.627 5.157 4.527 0.005 0.000 0.349 68 F C 0.305 176.123 175.800 0.030 0.000 1.213 68 F CA 0.314 58.312 58.000 -0.003 0.000 1.300 68 F CB 0.085 39.104 39.000 0.031 0.000 1.661 68 F HN 0.138 nan 8.300 nan 0.000 0.616 69 A N 2.024 124.945 122.820 0.170 0.000 2.488 69 A HA 0.399 4.725 4.320 0.011 0.000 0.295 69 A C -0.879 176.822 177.584 0.195 0.000 1.045 69 A CA -1.005 51.114 52.037 0.137 0.000 0.703 69 A CB 1.105 20.151 19.000 0.077 0.000 1.271 69 A HN 0.347 nan 8.150 nan 0.000 0.400 70 K N 2.649 123.134 120.400 0.141 0.000 2.315 70 K HA 0.320 4.646 4.320 0.011 0.000 0.291 70 K C -1.513 175.149 176.600 0.103 0.000 1.074 70 K CA 0.165 56.557 56.287 0.174 0.000 0.936 70 K CB -0.004 32.601 32.500 0.175 0.000 1.049 70 K HN 0.610 nan 8.250 nan 0.000 0.471 71 Y N 4.883 125.249 120.300 0.109 0.000 2.326 71 Y HA 0.266 4.821 4.550 0.008 0.000 0.337 71 Y C -1.803 174.149 175.900 0.088 0.000 1.023 71 Y CA -2.035 56.114 58.100 0.081 0.000 1.143 71 Y CB 1.172 39.669 38.460 0.061 0.000 1.183 71 Y HN 0.623 nan 8.280 nan 0.000 0.485 72 P HA 0.133 nan 4.420 nan 0.000 0.274 72 P C 0.200 177.582 177.300 0.137 0.000 1.237 72 P CA -0.287 62.892 63.100 0.131 0.000 0.793 72 P CB 0.876 32.632 31.700 0.094 0.000 0.977 73 E N 0.736 120.996 120.200 0.100 0.000 2.160 73 E HA -0.232 4.124 4.350 0.011 0.000 0.195 73 E C 1.010 177.648 176.600 0.063 0.000 0.991 73 E CA 1.453 57.899 56.400 0.077 0.000 0.810 73 E CB -0.461 29.272 29.700 0.054 0.000 0.742 73 E HN 0.615 nan 8.360 nan 0.000 0.466 74 N N 0.450 119.188 118.700 0.063 0.000 2.449 74 N HA 0.038 4.785 4.740 0.011 0.000 0.191 74 N C 0.051 175.589 175.510 0.046 0.000 1.161 74 N CA -0.024 53.056 53.050 0.051 0.000 0.863 74 N CB 0.197 38.715 38.487 0.053 0.000 0.980 74 N HN 0.024 nan 8.380 nan 0.000 0.458 75 I N 1.122 121.727 120.570 0.059 0.000 2.466 75 I HA 0.224 4.400 4.170 0.011 0.000 0.289 75 I C -0.294 175.828 176.117 0.008 0.000 1.026 75 I CA -1.330 59.985 61.300 0.025 0.000 1.078 75 I CB 2.408 40.432 38.000 0.039 0.000 1.249 75 I HN -0.162 nan 8.210 nan 0.000 0.429 76 V N 4.664 124.532 119.914 -0.078 0.000 2.540 76 V HA -0.054 4.072 4.120 0.011 0.000 0.297 76 V C 0.310 176.243 176.094 -0.268 0.000 1.024 76 V CA 0.398 62.624 62.300 -0.122 0.000 1.105 76 V CB 0.579 32.344 31.823 -0.097 0.000 0.938 76 V HN 0.655 nan 8.190 nan 0.000 0.482 77 D N 3.890 124.082 120.400 -0.346 0.000 2.479 77 D HA 0.084 4.731 4.640 0.011 0.000 0.218 77 D C 0.579 176.592 176.300 -0.478 0.000 1.131 77 D CA -0.344 53.249 54.000 -0.679 0.000 0.916 77 D CB 0.449 40.926 40.800 -0.538 0.000 1.022 77 D HN 0.579 nan 8.370 nan 0.000 0.515 78 Y N 3.613 123.484 120.300 -0.715 0.000 2.207 78 Y HA -0.239 4.317 4.550 0.010 0.000 0.287 78 Y C 1.124 176.499 175.900 -0.874 0.000 1.156 78 Y CA 1.749 59.372 58.100 -0.795 0.000 1.182 78 Y CB -0.094 37.745 38.460 -1.034 0.000 0.979 78 Y HN 0.321 nan 8.280 nan 0.000 0.521 79 F N -0.024 119.690 119.950 -0.394 0.000 2.149 79 F HA -0.049 4.484 4.527 0.009 0.000 0.294 79 F C 2.233 177.924 175.800 -0.183 0.000 1.095 79 F CA 1.355 59.086 58.000 -0.450 0.000 1.276 79 F CB -0.682 38.072 39.000 -0.410 0.000 1.023 79 F HN -0.207 nan 8.300 nan 0.000 0.480 80 K N 0.124 120.515 120.400 -0.015 0.000 2.283 80 K HA -0.139 4.188 4.320 0.011 0.000 0.202 80 K C 1.927 178.562 176.600 0.058 0.000 1.048 80 K CA 0.933 57.256 56.287 0.059 0.000 0.948 80 K CB -0.266 32.216 32.500 -0.030 0.000 0.742 80 K HN 0.416 nan 8.250 nan 0.000 0.458 81 Q N 0.179 119.914 119.800 -0.109 0.000 2.245 81 Q HA -0.078 4.269 4.340 0.011 0.000 0.201 81 Q C 2.093 177.984 176.000 -0.181 0.000 0.955 81 Q CA 1.379 57.096 55.803 -0.143 0.000 0.870 81 Q CB 0.139 28.733 28.738 -0.241 0.000 0.945 81 Q HN 0.317 nan 8.270 nan 0.000 0.461 82 S N -0.380 115.140 115.700 -0.299 0.000 2.474 82 S HA -0.057 4.419 4.470 0.011 0.000 0.235 82 S C 0.489 174.859 174.600 -0.384 0.000 0.997 82 S CA 0.205 58.156 58.200 -0.415 0.000 0.949 82 S CB -0.176 62.680 63.200 -0.573 0.000 0.766 82 S HN 0.081 nan 8.310 nan 0.000 0.517 83 F N 2.415 122.370 119.950 0.009 0.000 2.380 83 F HA 0.425 4.961 4.527 0.014 0.000 0.321 83 F C -0.884 174.928 175.800 0.020 0.000 1.103 83 F CA -2.256 55.780 58.000 0.060 0.000 1.067 83 F CB 0.488 39.561 39.000 0.122 0.000 1.265 83 F HN -0.130 nan 8.300 nan 0.000 0.517 84 P HA -0.113 nan 4.420 nan 0.000 0.226 84 P C 0.558 177.976 177.300 0.197 0.000 1.153 84 P CA 1.273 64.532 63.100 0.265 0.000 0.777 84 P CB 0.212 31.996 31.700 0.140 0.000 0.794 85 E N 0.395 120.618 120.200 0.039 0.000 2.058 85 E HA 0.111 4.468 4.350 0.011 0.000 0.194 85 E C 1.461 177.995 176.600 -0.110 0.000 0.997 85 E CA 1.438 57.821 56.400 -0.028 0.000 0.801 85 E CB -0.829 28.833 29.700 -0.064 0.000 0.746 85 E HN 0.395 nan 8.360 nan 0.000 0.450 86 G N -0.882 107.666 108.800 -0.420 0.000 2.526 86 G HA2 0.013 3.979 3.960 0.011 0.000 0.250 86 G HA3 0.013 3.979 3.960 0.011 0.000 0.250 86 G C -1.033 173.666 174.900 -0.334 0.000 1.289 86 G CA -0.507 44.162 45.100 -0.717 0.000 0.947 86 G HN 0.389 nan 8.290 nan 0.000 0.517 87 Y N -2.095 118.006 120.300 -0.332 0.000 2.764 87 Y HA 0.873 5.428 4.550 0.010 0.000 0.331 87 Y C -0.094 175.816 175.900 0.017 0.000 1.280 87 Y CA -0.421 57.609 58.100 -0.115 0.000 1.065 87 Y CB 0.954 39.382 38.460 -0.053 0.000 1.319 87 Y HN 1.988 nan 8.280 nan 0.000 0.453 88 S N 0.784 116.518 115.700 0.057 0.000 2.627 88 S HA 0.841 5.318 4.470 0.011 0.000 0.283 88 S C -1.618 173.113 174.600 0.217 0.000 1.127 88 S CA -0.611 57.528 58.200 -0.101 0.000 0.863 88 S CB 2.177 65.317 63.200 -0.100 0.000 1.121 88 S HN 1.501 nan 8.310 nan 0.000 0.479 89 W N 0.106 121.403 121.300 -0.004 0.000 3.083 89 W HA 0.780 5.446 4.660 0.010 0.000 0.333 89 W C -1.646 174.803 176.519 -0.117 0.000 1.217 89 W CA -0.800 56.532 57.345 -0.022 0.000 1.170 89 W CB 0.849 30.310 29.460 0.002 0.000 1.437 89 W HN 0.756 nan 8.180 nan 0.000 0.557 90 E N 1.849 122.231 120.200 0.304 0.000 2.288 90 E HA 0.642 4.998 4.350 0.011 0.000 0.268 90 E C -1.185 175.515 176.600 0.167 0.000 0.885 90 E CA -1.107 55.391 56.400 0.163 0.000 0.767 90 E CB 3.489 33.196 29.700 0.012 0.000 1.220 90 E HN 0.394 nan 8.360 nan 0.000 0.427 91 R N 1.145 121.712 120.500 0.110 0.000 2.604 91 R HA 0.426 4.772 4.340 0.011 0.000 0.270 91 R C -1.758 174.455 176.300 -0.146 0.000 1.052 91 R CA -0.443 55.615 56.100 -0.070 0.000 0.902 91 R CB 2.122 32.322 30.300 -0.166 0.000 1.233 91 R HN 0.501 nan 8.270 nan 0.000 0.455 92 S N 3.924 119.512 115.700 -0.186 0.000 2.473 92 S HA 0.558 5.034 4.470 0.011 0.000 0.307 92 S C -0.766 173.690 174.600 -0.240 0.000 1.094 92 S CA -0.681 57.407 58.200 -0.186 0.000 1.070 92 S CB 0.884 64.009 63.200 -0.124 0.000 1.019 92 S HN 0.552 nan 8.310 nan 0.000 0.480 93 M N 4.743 124.184 119.600 -0.265 0.000 2.023 93 M HA 0.330 4.816 4.480 0.011 0.000 0.325 93 M C -0.513 175.688 176.300 -0.164 0.000 0.963 93 M CA -0.586 54.534 55.300 -0.300 0.000 0.928 93 M CB 1.048 33.379 32.600 -0.449 0.000 1.429 93 M HN 0.521 nan 8.290 nan 0.000 0.404 94 N N 3.053 121.669 118.700 -0.140 0.000 2.500 94 N HA 0.226 4.972 4.740 0.011 0.000 0.236 94 N C -1.698 173.740 175.510 -0.119 0.000 1.022 94 N CA -0.069 52.933 53.050 -0.080 0.000 0.935 94 N CB 0.400 38.858 38.487 -0.050 0.000 1.147 94 N HN 0.329 nan 8.380 nan 0.000 0.512 95 Y N 0.934 121.236 120.300 0.003 0.000 2.304 95 Y HA 0.086 4.643 4.550 0.010 0.000 0.327 95 Y C 1.858 177.753 175.900 -0.008 0.000 1.209 95 Y CA -0.319 57.761 58.100 -0.033 0.000 1.299 95 Y CB 0.972 39.467 38.460 0.059 0.000 1.249 95 Y HN 0.589 nan 8.280 nan 0.000 0.519 96 E N -0.053 120.217 120.200 0.116 0.000 2.267 96 E HA -0.225 4.131 4.350 0.011 0.000 0.197 96 E C 0.271 176.990 176.600 0.199 0.000 0.998 96 E CA 1.572 58.056 56.400 0.140 0.000 0.830 96 E CB -0.176 29.602 29.700 0.131 0.000 0.751 96 E HN 0.767 nan 8.360 nan 0.000 0.491 97 D N -0.598 119.989 120.400 0.311 0.000 2.342 97 D HA 0.133 4.779 4.640 0.011 0.000 0.221 97 D C 1.261 177.645 176.300 0.140 0.000 1.101 97 D CA 0.349 54.490 54.000 0.236 0.000 0.837 97 D CB 0.544 41.513 40.800 0.282 0.000 0.938 97 D HN 0.342 nan 8.370 nan 0.000 0.508 98 G N -0.630 108.232 108.800 0.103 0.000 2.213 98 G HA2 -0.169 3.797 3.960 0.011 0.000 0.236 98 G HA3 -0.169 3.797 3.960 0.011 0.000 0.236 98 G C 0.702 175.542 174.900 -0.100 0.000 0.991 98 G CA -0.142 44.965 45.100 0.012 0.000 0.629 98 G HN 0.769 nan 8.290 nan 0.000 0.517 99 G N 0.155 108.850 108.800 -0.175 0.000 2.398 99 G HA2 0.510 4.476 3.960 0.011 0.000 0.246 99 G HA3 0.510 4.476 3.960 0.011 0.000 0.246 99 G C -0.158 174.475 174.900 -0.446 0.000 1.289 99 G CA 0.069 44.689 45.100 -0.801 0.000 0.869 99 G HN 0.753 nan 8.290 nan 0.000 0.543 100 I N 1.235 121.517 120.570 -0.480 0.000 2.499 100 I HA 0.239 4.415 4.170 0.011 0.000 0.288 100 I C -0.596 175.434 176.117 -0.146 0.000 1.048 100 I CA -0.647 60.553 61.300 -0.168 0.000 1.062 100 I CB 2.271 40.191 38.000 -0.134 0.000 1.238 100 I HN 0.312 nan 8.210 nan 0.000 0.426 101 C N 4.645 123.921 119.300 -0.039 0.000 2.345 101 C HA 0.507 4.973 4.460 0.011 0.000 0.323 101 C C -0.053 174.745 174.990 -0.320 0.000 1.276 101 C CA -0.734 58.165 59.018 -0.198 0.000 1.543 101 C CB 0.701 28.371 27.740 -0.117 0.000 2.211 101 C HN 0.606 nan 8.230 nan 0.000 0.493 102 N N 1.677 120.146 118.700 -0.385 0.000 2.399 102 N HA 0.803 5.550 4.740 0.011 0.000 0.295 102 N C -0.548 174.736 175.510 -0.376 0.000 1.048 102 N CA 0.027 52.898 53.050 -0.298 0.000 0.886 102 N CB 1.879 40.245 38.487 -0.202 0.000 1.185 102 N HN 0.912 nan 8.380 nan 0.000 0.487 103 A N 0.487 123.171 122.820 -0.226 0.000 2.556 103 A HA 0.841 5.168 4.320 0.011 0.000 0.294 103 A C -0.592 176.922 177.584 -0.118 0.000 1.091 103 A CA -0.622 51.327 52.037 -0.146 0.000 0.704 103 A CB 1.225 20.230 19.000 0.007 0.000 1.300 103 A HN 0.612 nan 8.150 nan 0.000 0.406 104 T N -1.195 113.170 114.554 -0.315 0.000 2.900 104 T HA 0.701 5.058 4.350 0.011 0.000 0.303 104 T C -0.961 173.218 174.700 -0.867 0.000 1.142 104 T CA -0.719 61.053 62.100 -0.548 0.000 1.007 104 T CB 1.656 70.339 68.868 -0.308 0.000 1.156 104 T HN 0.818 nan 8.240 nan 0.000 0.490 105 N N 0.646 118.619 118.700 -1.212 0.000 2.478 105 N HA 0.333 5.079 4.740 0.011 0.000 0.291 105 N C -2.193 172.881 175.510 -0.728 0.000 1.090 105 N CA -0.460 51.965 53.050 -1.041 0.000 0.911 105 N CB 1.825 39.401 38.487 -1.518 0.000 1.546 105 N HN 0.780 nan 8.380 nan 0.000 0.500 106 D N 4.050 124.214 120.400 -0.392 0.000 2.373 106 D HA 0.346 4.992 4.640 0.011 0.000 0.227 106 D C -0.623 175.576 176.300 -0.167 0.000 1.091 106 D CA -0.254 53.593 54.000 -0.255 0.000 0.840 106 D CB 0.767 41.482 40.800 -0.141 0.000 1.060 106 D HN 0.377 nan 8.370 nan 0.000 0.502 107 I N 3.884 124.320 120.570 -0.223 0.000 2.339 107 I HA 0.311 4.488 4.170 0.011 0.000 0.290 107 I C 0.573 176.784 176.117 0.157 0.000 0.994 107 I CA -0.496 60.797 61.300 -0.012 0.000 1.191 107 I CB 1.490 39.381 38.000 -0.182 0.000 1.343 107 I HN 0.372 nan 8.210 nan 0.000 0.458 108 T N 3.648 118.385 114.554 0.304 0.000 2.910 108 T HA 0.756 5.113 4.350 0.011 0.000 0.287 108 T C -0.828 174.140 174.700 0.447 0.000 1.050 108 T CA -0.885 61.403 62.100 0.314 0.000 1.011 108 T CB 2.256 71.225 68.868 0.168 0.000 1.195 108 T HN 0.291 nan 8.240 nan 0.000 0.540 109 L N 1.240 122.669 121.223 0.343 0.000 2.409 109 L HA 0.710 5.056 4.340 0.011 0.000 0.272 109 L C -1.780 175.135 176.870 0.076 0.000 0.980 109 L CA -0.358 54.597 54.840 0.191 0.000 0.826 109 L CB 1.852 44.040 42.059 0.216 0.000 1.268 109 L HN 0.893 nan 8.230 nan 0.000 0.407 110 D N 4.146 124.549 120.400 0.005 0.000 2.454 110 D HA 0.613 5.260 4.640 0.011 0.000 0.247 110 D C 0.727 176.999 176.300 -0.047 0.000 1.129 110 D CA 0.866 54.864 54.000 -0.004 0.000 0.877 110 D CB 1.066 41.872 40.800 0.009 0.000 1.082 110 D HN 0.926 nan 8.370 nan 0.000 0.537 111 G N 4.627 113.400 108.800 -0.044 0.000 2.601 111 G HA2 -0.332 3.635 3.960 0.011 0.000 0.306 111 G HA3 -0.332 3.635 3.960 0.011 0.000 0.306 111 G C 0.594 175.425 174.900 -0.115 0.000 1.172 111 G CA 0.619 45.684 45.100 -0.058 0.000 0.966 111 G HN 0.663 nan 8.290 nan 0.000 0.542 112 D N 0.154 120.481 120.400 -0.123 0.000 2.424 112 D HA 0.341 4.987 4.640 0.011 0.000 0.220 112 D C 0.326 176.486 176.300 -0.234 0.000 1.150 112 D CA 0.508 54.403 54.000 -0.176 0.000 0.831 112 D CB -0.274 40.470 40.800 -0.093 0.000 0.981 112 D HN 0.654 nan 8.370 nan 0.000 0.500 113 C N 1.315 120.482 119.300 -0.221 0.000 2.340 113 C HA 0.515 4.982 4.460 0.011 0.000 0.323 113 C C -0.725 174.160 174.990 -0.175 0.000 1.260 113 C CA -0.734 58.182 59.018 -0.170 0.000 1.464 113 C CB -0.741 26.959 27.740 -0.068 0.000 2.156 113 C HN 0.233 nan 8.230 nan 0.000 0.476 114 Y N 5.863 126.176 120.300 0.023 0.000 2.359 114 Y HA 0.500 5.055 4.550 0.008 0.000 0.330 114 Y C 0.816 176.743 175.900 0.046 0.000 1.143 114 Y CA -0.360 57.799 58.100 0.098 0.000 1.318 114 Y CB 0.515 39.117 38.460 0.237 0.000 1.234 114 Y HN 0.394 nan 8.280 nan 0.000 0.522 115 I N 4.585 125.341 120.570 0.309 0.000 2.362 115 I HA 0.185 4.361 4.170 0.011 0.000 0.289 115 I C -0.959 175.390 176.117 0.387 0.000 0.994 115 I CA -1.358 60.061 61.300 0.197 0.000 1.158 115 I CB 0.696 38.781 38.000 0.141 0.000 1.315 115 I HN 0.445 nan 8.210 nan 0.000 0.451 116 Y N 3.563 123.935 120.300 0.120 0.000 2.341 116 Y HA 0.422 4.978 4.550 0.009 0.000 0.337 116 Y C 0.556 176.476 175.900 0.034 0.000 1.014 116 Y CA -1.673 56.471 58.100 0.072 0.000 1.111 116 Y CB 1.286 39.815 38.460 0.115 0.000 1.194 116 Y HN 0.527 nan 8.280 nan 0.000 0.462 117 E N 4.318 124.595 120.200 0.129 0.000 2.141 117 E HA 0.515 4.871 4.350 0.011 0.000 0.259 117 E C -1.396 175.185 176.600 -0.031 0.000 0.883 117 E CA -0.227 56.200 56.400 0.045 0.000 0.744 117 E CB 0.558 30.260 29.700 0.003 0.000 1.150 117 E HN 0.627 nan 8.360 nan 0.000 0.420 118 I N 3.378 123.954 120.570 0.011 0.000 2.493 118 I HA 0.464 4.640 4.170 0.011 0.000 0.298 118 I C -0.173 175.919 176.117 -0.041 0.000 0.998 118 I CA -0.985 60.286 61.300 -0.048 0.000 1.137 118 I CB 1.743 39.776 38.000 0.057 0.000 1.310 118 I HN 0.331 nan 8.210 nan 0.000 0.445 119 R N 5.207 125.656 120.500 -0.085 0.000 2.621 119 R HA 0.597 4.944 4.340 0.011 0.000 0.292 119 R C -2.020 174.286 176.300 0.009 0.000 0.969 119 R CA -0.518 55.548 56.100 -0.057 0.000 0.887 119 R CB 1.246 31.489 30.300 -0.095 0.000 1.180 119 R HN 0.475 nan 8.270 nan 0.000 0.450 120 F N 3.302 123.177 119.950 -0.125 0.000 2.557 120 F HA 0.505 5.038 4.527 0.010 0.000 0.316 120 F C -1.477 174.296 175.800 -0.044 0.000 1.141 120 F CA -0.593 57.369 58.000 -0.063 0.000 0.922 120 F CB 2.028 41.029 39.000 0.001 0.000 1.194 120 F HN 0.537 nan 8.300 nan 0.000 0.443 121 D N 4.643 124.847 120.400 -0.325 0.000 2.602 121 D HA 0.352 4.998 4.640 0.011 0.000 0.245 121 D C -0.629 175.544 176.300 -0.212 0.000 1.325 121 D CA -0.372 53.549 54.000 -0.132 0.000 0.952 121 D CB 2.069 42.808 40.800 -0.102 0.000 1.317 121 D HN 0.771 nan 8.370 nan 0.000 0.577 122 G N 0.570 109.375 108.800 0.009 0.000 2.416 122 G HA2 0.639 4.606 3.960 0.011 0.000 0.329 122 G HA3 0.639 4.606 3.960 0.011 0.000 0.329 122 G C -0.073 174.877 174.900 0.083 0.000 1.173 122 G CA -0.563 44.592 45.100 0.091 0.000 0.929 122 G HN 0.319 nan 8.290 nan 0.000 0.475 123 V N -0.448 119.425 119.914 -0.069 0.000 3.130 123 V HA 0.680 4.806 4.120 0.011 0.000 0.310 123 V C 0.287 176.251 176.094 -0.216 0.000 1.158 123 V CA -1.210 61.046 62.300 -0.073 0.000 1.029 123 V CB 1.835 33.616 31.823 -0.070 0.000 1.057 123 V HN 0.725 nan 8.190 nan 0.000 0.436 124 N N -0.679 117.959 118.700 -0.103 0.000 2.714 124 N HA -0.191 4.555 4.740 0.011 0.000 0.250 124 N C -0.717 174.716 175.510 -0.128 0.000 1.117 124 N CA 1.106 54.093 53.050 -0.106 0.000 0.719 124 N CB -1.474 36.941 38.487 -0.120 0.000 1.081 124 N HN 0.735 nan 8.380 nan 0.000 0.557 125 F N 1.291 121.248 119.950 0.011 0.000 2.472 125 F HA 0.266 4.800 4.527 0.011 0.000 0.364 125 F C -1.334 174.468 175.800 0.004 0.000 1.090 125 F CA -1.802 56.198 58.000 0.000 0.000 1.188 125 F CB 0.344 39.324 39.000 -0.034 0.000 1.105 125 F HN -0.133 nan 8.300 nan 0.000 0.536 126 P HA 0.033 nan 4.420 nan 0.000 0.266 126 P C 0.141 177.491 177.300 0.084 0.000 1.195 126 P CA 0.153 63.314 63.100 0.101 0.000 0.768 126 P CB 0.866 32.611 31.700 0.075 0.000 0.838 127 A N 3.687 126.543 122.820 0.059 0.000 1.978 127 A HA -0.184 4.143 4.320 0.011 0.000 0.220 127 A C 1.290 178.880 177.584 0.009 0.000 1.170 127 A CA 1.564 53.625 52.037 0.039 0.000 0.636 127 A CB -0.682 18.339 19.000 0.035 0.000 0.810 127 A HN 0.570 nan 8.150 nan 0.000 0.448 128 N N -0.132 118.569 118.700 0.002 0.000 2.273 128 N HA 0.161 4.908 4.740 0.011 0.000 0.231 128 N C 0.537 176.020 175.510 -0.046 0.000 1.134 128 N CA 0.590 53.627 53.050 -0.021 0.000 0.856 128 N CB 0.578 39.057 38.487 -0.014 0.000 1.068 128 N HN 0.383 nan 8.380 nan 0.000 0.510 129 G N 1.514 110.285 108.800 -0.048 0.000 2.528 129 G HA2 0.218 4.184 3.960 0.011 0.000 0.289 129 G HA3 0.218 4.184 3.960 0.011 0.000 0.289 129 G C -1.224 173.555 174.900 -0.202 0.000 1.192 129 G CA -0.944 44.090 45.100 -0.110 0.000 0.921 129 G HN -0.095 nan 8.290 nan 0.000 0.512 130 P HA -0.099 nan 4.420 nan 0.000 0.219 130 P C 1.805 178.910 177.300 -0.325 0.000 1.146 130 P CA 0.606 63.481 63.100 -0.376 0.000 0.808 130 P CB 0.212 31.563 31.700 -0.583 0.000 0.779 131 V N -0.118 119.583 119.914 -0.354 0.000 2.302 131 V HA -0.158 3.969 4.120 0.011 0.000 0.243 131 V C 2.604 178.533 176.094 -0.275 0.000 1.036 131 V CA 1.641 63.713 62.300 -0.380 0.000 1.020 131 V CB -1.010 30.368 31.823 -0.741 0.000 0.657 131 V HN 0.014 nan 8.190 nan 0.000 0.453 132 M N -0.571 118.908 119.600 -0.202 0.000 2.394 132 M HA -0.011 4.476 4.480 0.011 0.000 0.264 132 M C 1.812 178.055 176.300 -0.095 0.000 1.073 132 M CA 1.163 56.402 55.300 -0.102 0.000 1.111 132 M CB -0.913 31.669 32.600 -0.031 0.000 1.401 132 M HN 0.323 nan 8.290 nan 0.000 0.448 133 Q N 0.525 120.255 119.800 -0.117 0.000 2.360 133 Q HA 0.107 4.453 4.340 0.011 0.000 0.202 133 Q C -0.056 175.875 176.000 -0.115 0.000 0.915 133 Q CA 0.019 55.761 55.803 -0.102 0.000 0.943 133 Q CB 0.196 28.877 28.738 -0.096 0.000 1.064 133 Q HN 0.455 nan 8.270 nan 0.000 0.511 134 K N 0.589 120.900 120.400 -0.148 0.000 3.156 134 K HA -0.217 4.109 4.320 0.011 0.000 0.266 134 K C 0.339 176.859 176.600 -0.134 0.000 0.966 134 K CA 0.373 56.562 56.287 -0.163 0.000 0.719 134 K CB -0.911 31.497 32.500 -0.153 0.000 1.333 134 K HN 0.169 nan 8.250 nan 0.000 0.468 135 R N 0.527 120.939 120.500 -0.146 0.000 2.466 135 R HA 0.007 4.354 4.340 0.011 0.000 0.279 135 R C 0.511 176.734 176.300 -0.127 0.000 0.976 135 R CA 0.448 56.475 56.100 -0.123 0.000 1.081 135 R CB 0.514 30.738 30.300 -0.126 0.000 1.215 135 R HN 0.394 nan 8.270 nan 0.000 0.546 136 T N -3.244 111.223 114.554 -0.145 0.000 2.909 136 T HA 0.264 4.620 4.350 0.011 0.000 0.289 136 T C 1.155 175.792 174.700 -0.104 0.000 1.005 136 T CA -0.765 61.250 62.100 -0.141 0.000 1.084 136 T CB 2.106 70.860 68.868 -0.190 0.000 0.975 136 T HN -0.223 nan 8.240 nan 0.000 0.509 137 V N 1.851 121.714 119.914 -0.084 0.000 2.627 137 V HA 0.342 4.469 4.120 0.011 0.000 0.239 137 V C 0.625 176.716 176.094 -0.005 0.000 1.077 137 V CA 1.098 63.380 62.300 -0.030 0.000 1.103 137 V CB -0.540 31.271 31.823 -0.019 0.000 0.802 137 V HN 1.165 nan 8.190 nan 0.000 0.482 138 K N -1.848 118.539 120.400 -0.022 0.000 2.685 138 K HA 0.199 4.526 4.320 0.011 0.000 0.290 138 K C -2.129 174.506 176.600 0.059 0.000 1.018 138 K CA -0.845 55.468 56.287 0.044 0.000 0.860 138 K CB 0.491 33.081 32.500 0.150 0.000 1.498 138 K HN 0.016 nan 8.250 nan 0.000 0.390 139 W N 1.770 123.182 121.300 0.185 0.000 2.261 139 W HA 0.258 4.924 4.660 0.011 0.000 0.323 139 W C 0.454 177.078 176.519 0.175 0.000 1.243 139 W CA -0.251 57.197 57.345 0.172 0.000 1.210 139 W CB 0.923 30.478 29.460 0.157 0.000 1.149 139 W HN 0.328 nan 8.180 nan 0.000 0.562 140 E N 2.681 123.126 120.200 0.408 0.000 2.345 140 E HA 0.231 4.588 4.350 0.011 0.000 0.259 140 E C -1.985 174.695 176.600 0.134 0.000 1.117 140 E CA -1.685 54.850 56.400 0.225 0.000 0.913 140 E CB -0.080 29.709 29.700 0.149 0.000 1.057 140 E HN 0.013 nan 8.360 nan 0.000 0.432 141 P HA 0.020 nan 4.420 nan 0.000 0.271 141 P C -0.584 176.690 177.300 -0.044 0.000 1.233 141 P CA 0.175 63.194 63.100 -0.135 0.000 0.789 141 P CB 0.640 32.123 31.700 -0.363 0.000 0.951 142 S N -1.096 114.598 115.700 -0.009 0.000 2.656 142 S HA 0.690 5.166 4.470 0.011 0.000 0.273 142 S C -1.250 173.378 174.600 0.046 0.000 1.168 142 S CA -0.637 57.551 58.200 -0.021 0.000 0.817 142 S CB 1.221 64.356 63.200 -0.107 0.000 1.146 142 S HN 0.225 nan 8.310 nan 0.000 0.475 143 T N 1.359 115.937 114.554 0.040 0.000 2.906 143 T HA 0.453 4.810 4.350 0.011 0.000 0.302 143 T C -0.926 173.833 174.700 0.099 0.000 1.002 143 T CA -0.429 61.730 62.100 0.098 0.000 0.988 143 T CB 1.140 70.065 68.868 0.096 0.000 0.972 143 T HN 0.701 nan 8.240 nan 0.000 0.447 144 E N 2.612 122.891 120.200 0.131 0.000 2.283 144 E HA 0.334 4.691 4.350 0.011 0.000 0.278 144 E C -0.761 175.840 176.600 0.001 0.000 1.027 144 E CA -0.752 55.688 56.400 0.067 0.000 0.843 144 E CB 0.567 30.353 29.700 0.144 0.000 1.062 144 E HN 0.164 nan 8.360 nan 0.000 0.401 145 K N 3.608 123.986 120.400 -0.036 0.000 2.265 145 K HA 0.348 4.675 4.320 0.011 0.000 0.267 145 K C -1.193 175.225 176.600 -0.303 0.000 0.994 145 K CA -0.397 55.760 56.287 -0.218 0.000 0.860 145 K CB 1.020 33.504 32.500 -0.028 0.000 1.099 145 K HN 0.331 nan 8.250 nan 0.000 0.448 146 L N 4.859 125.674 121.223 -0.680 0.000 2.322 146 L HA 0.570 4.917 4.340 0.011 0.000 0.281 146 L C -0.927 175.617 176.870 -0.544 0.000 1.014 146 L CA -0.775 53.729 54.840 -0.561 0.000 0.815 146 L CB 0.650 42.283 42.059 -0.711 0.000 1.247 146 L HN 0.560 nan 8.230 nan 0.000 0.421 147 Y N 0.603 120.679 120.300 -0.373 0.000 2.581 147 Y HA 0.769 5.325 4.550 0.010 0.000 0.337 147 Y C -1.003 174.841 175.900 -0.094 0.000 1.108 147 Y CA -1.657 56.334 58.100 -0.181 0.000 1.033 147 Y CB 0.739 39.206 38.460 0.011 0.000 1.318 147 Y HN 0.166 nan 8.280 nan 0.000 0.459 148 V N 3.580 123.495 119.914 0.002 0.000 2.583 148 V HA 0.549 4.676 4.120 0.011 0.000 0.287 148 V C -0.184 175.910 176.094 -0.000 0.000 1.051 148 V CA -0.387 61.865 62.300 -0.080 0.000 1.010 148 V CB 1.222 33.019 31.823 -0.044 0.000 0.988 148 V HN 0.823 nan 8.190 nan 0.000 0.478 149 R N 3.128 123.586 120.500 -0.070 0.000 2.510 149 R HA 0.324 4.670 4.340 0.011 0.000 0.287 149 R C -1.028 175.257 176.300 -0.025 0.000 1.084 149 R CA -0.495 55.602 56.100 -0.006 0.000 0.934 149 R CB 0.978 31.286 30.300 0.013 0.000 1.201 149 R HN 0.785 nan 8.270 nan 0.000 0.431 150 D N 3.841 124.241 120.400 -0.001 0.000 2.697 150 D HA -0.191 4.455 4.640 0.011 0.000 0.235 150 D C 0.787 177.081 176.300 -0.010 0.000 1.167 150 D CA 2.080 56.078 54.000 -0.003 0.000 0.656 150 D CB -0.989 39.810 40.800 -0.001 0.000 1.025 150 D HN 1.089 nan 8.370 nan 0.000 0.419 151 G N -2.318 106.475 108.800 -0.013 0.000 2.212 151 G HA2 -0.262 3.705 3.960 0.011 0.000 0.266 151 G HA3 -0.262 3.705 3.960 0.011 0.000 0.266 151 G C 0.489 175.381 174.900 -0.014 0.000 0.978 151 G CA 1.142 46.238 45.100 -0.007 0.000 0.632 151 G HN 1.268 nan 8.290 nan 0.000 0.537 152 V N -2.539 117.343 119.914 -0.054 0.000 3.113 152 V HA 0.918 5.045 4.120 0.011 0.000 0.316 152 V C 0.079 176.032 176.094 -0.235 0.000 1.125 152 V CA -1.507 60.737 62.300 -0.093 0.000 1.026 152 V CB 2.051 33.856 31.823 -0.030 0.000 1.080 152 V HN 0.704 nan 8.190 nan 0.000 0.444 153 L N 2.269 123.274 121.223 -0.364 0.000 2.295 153 L HA 0.663 5.009 4.340 0.011 0.000 0.285 153 L C -0.120 176.636 176.870 -0.190 0.000 1.035 153 L CA -0.044 54.549 54.840 -0.412 0.000 0.806 153 L CB 0.984 42.567 42.059 -0.794 0.000 1.214 153 L HN 0.734 nan 8.230 nan 0.000 0.426 154 K N 3.386 123.551 120.400 -0.393 0.000 2.156 154 K HA 0.831 5.158 4.320 0.011 0.000 0.250 154 K C -0.450 175.955 176.600 -0.325 0.000 0.955 154 K CA -0.672 55.328 56.287 -0.478 0.000 0.855 154 K CB 1.943 33.820 32.500 -1.039 0.000 1.101 154 K HN 0.783 nan 8.250 nan 0.000 0.434 155 G N 1.835 110.562 108.800 -0.121 0.000 2.719 155 G HA2 0.407 4.374 3.960 0.011 0.000 0.284 155 G HA3 0.407 4.374 3.960 0.011 0.000 0.284 155 G C -1.421 173.494 174.900 0.024 0.000 1.488 155 G CA -0.473 44.652 45.100 0.042 0.000 1.139 155 G HN 0.326 nan 8.290 nan 0.000 0.552 156 D N 0.368 120.817 120.400 0.082 0.000 2.350 156 D HA 0.654 5.300 4.640 0.011 0.000 0.245 156 D C -0.758 175.557 176.300 0.025 0.000 1.036 156 D CA -0.417 53.631 54.000 0.079 0.000 0.848 156 D CB 2.820 43.707 40.800 0.146 0.000 1.307 156 D HN 0.406 nan 8.370 nan 0.000 0.469 157 V N 1.616 121.514 119.914 -0.027 0.000 2.817 157 V HA 0.331 4.458 4.120 0.011 0.000 0.303 157 V C -1.438 174.525 176.094 -0.217 0.000 1.151 157 V CA -0.762 61.459 62.300 -0.131 0.000 0.929 157 V CB 1.906 33.590 31.823 -0.232 0.000 1.030 157 V HN 0.496 nan 8.190 nan 0.000 0.427 158 N N 7.442 126.044 118.700 -0.163 0.000 2.401 158 N HA 0.461 5.208 4.740 0.011 0.000 0.255 158 N C -0.402 174.969 175.510 -0.232 0.000 1.110 158 N CA -0.303 52.652 53.050 -0.158 0.000 0.949 158 N CB 0.604 39.041 38.487 -0.083 0.000 1.110 158 N HN 0.547 nan 8.380 nan 0.000 0.490 159 M N 1.755 121.167 119.600 -0.313 0.000 2.598 159 M HA 0.664 5.150 4.480 0.011 0.000 0.317 159 M C -0.404 175.935 176.300 0.065 0.000 1.201 159 M CA -0.856 54.277 55.300 -0.278 0.000 0.971 159 M CB 1.666 33.774 32.600 -0.819 0.000 1.657 159 M HN 0.442 nan 8.290 nan 0.000 0.470 160 A N 2.533 125.528 122.820 0.291 0.000 2.459 160 A HA 0.745 5.072 4.320 0.011 0.000 0.296 160 A C -1.506 176.320 177.584 0.404 0.000 1.039 160 A CA -0.645 51.580 52.037 0.313 0.000 0.698 160 A CB 1.289 20.386 19.000 0.162 0.000 1.261 160 A HN 0.801 nan 8.150 nan 0.000 0.405 161 L N 2.025 123.375 121.223 0.213 0.000 2.275 161 L HA 0.471 4.817 4.340 0.011 0.000 0.288 161 L C 0.911 177.832 176.870 0.086 0.000 1.046 161 L CA -0.464 54.366 54.840 -0.018 0.000 0.805 161 L CB 1.848 43.772 42.059 -0.225 0.000 1.193 161 L HN 0.764 nan 8.230 nan 0.000 0.426 162 S N 4.221 119.928 115.700 0.012 0.000 2.549 162 S HA 0.457 4.933 4.470 0.011 0.000 0.279 162 S C -0.293 174.209 174.600 -0.165 0.000 1.321 162 S CA -0.505 57.563 58.200 -0.220 0.000 1.054 162 S CB 0.269 63.405 63.200 -0.106 0.000 0.899 162 S HN 0.400 nan 8.310 nan 0.000 0.497 163 L N 3.471 124.570 121.223 -0.206 0.000 2.334 163 L HA 0.494 4.840 4.340 0.011 0.000 0.275 163 L C 0.577 177.385 176.870 -0.104 0.000 1.036 163 L CA -0.776 53.988 54.840 -0.126 0.000 0.807 163 L CB 1.184 43.182 42.059 -0.102 0.000 1.231 163 L HN 0.672 nan 8.230 nan 0.000 0.438 164 E N 0.888 121.039 120.200 -0.081 0.000 2.415 164 E HA 0.211 4.567 4.350 0.011 0.000 0.260 164 E C 0.817 177.386 176.600 -0.052 0.000 1.016 164 E CA 1.071 57.437 56.400 -0.057 0.000 0.924 164 E CB 0.407 30.076 29.700 -0.051 0.000 0.961 164 E HN 0.805 nan 8.360 nan 0.000 0.459 165 G N 2.669 111.444 108.800 -0.041 0.000 2.175 165 G HA2 -0.166 3.800 3.960 0.011 0.000 0.244 165 G HA3 -0.166 3.800 3.960 0.011 0.000 0.244 165 G C 0.446 175.326 174.900 -0.034 0.000 0.982 165 G CA -0.232 44.848 45.100 -0.032 0.000 0.641 165 G HN 1.286 nan 8.290 nan 0.000 0.527 166 G N -1.752 107.017 108.800 -0.053 0.000 2.539 166 G HA2 0.584 4.551 3.960 0.011 0.000 0.686 166 G HA3 0.584 4.551 3.960 0.011 0.000 0.686 166 G C 0.947 175.802 174.900 -0.074 0.000 1.258 166 G CA 1.025 46.091 45.100 -0.056 0.000 0.846 166 G HN 2.613 nan 8.290 nan 0.000 0.647 167 G N -0.133 108.619 108.800 -0.081 0.000 2.757 167 G HA2 0.397 4.363 3.960 0.011 0.000 0.638 167 G HA3 0.397 4.363 3.960 0.011 0.000 0.638 167 G C -0.573 174.191 174.900 -0.226 0.000 1.344 167 G CA 0.574 45.651 45.100 -0.038 0.000 0.855 167 G HN 2.047 nan 8.290 nan 0.000 0.537 168 H N -1.725 117.394 119.070 0.082 0.000 2.865 168 H HA 0.647 5.209 4.556 0.010 0.000 0.372 168 H C -1.122 174.326 175.328 0.199 0.000 1.173 168 H CA -0.408 55.711 56.048 0.117 0.000 1.147 168 H CB 1.945 31.764 29.762 0.095 0.000 1.805 168 H HN 0.762 nan 8.280 nan 0.000 0.553 169 Y N 2.114 122.518 120.300 0.173 0.000 2.338 169 Y HA 0.399 4.956 4.550 0.011 0.000 0.328 169 Y C -0.897 175.139 175.900 0.227 0.000 0.965 169 Y CA -1.035 57.163 58.100 0.163 0.000 1.208 169 Y CB 0.536 39.060 38.460 0.106 0.000 1.132 169 Y HN 0.491 nan 8.280 nan 0.000 0.469 170 R N 4.066 124.592 120.500 0.044 0.000 2.490 170 R HA 0.516 4.862 4.340 0.011 0.000 0.278 170 R C -1.032 175.164 176.300 -0.173 0.000 1.069 170 R CA -0.277 55.805 56.100 -0.029 0.000 1.080 170 R CB 1.231 31.543 30.300 0.020 0.000 1.030 170 R HN 0.783 nan 8.270 nan 0.000 0.491 171 C N 2.111 121.335 119.300 -0.127 0.000 2.701 171 C HA 0.357 4.823 4.460 0.011 0.000 0.336 171 C C -1.522 173.388 174.990 -0.133 0.000 1.123 171 C CA -0.695 58.169 59.018 -0.257 0.000 1.326 171 C CB 1.508 28.960 27.740 -0.481 0.000 1.833 171 C HN 0.703 nan 8.230 nan 0.000 0.473 172 D N 4.212 124.568 120.400 -0.074 0.000 2.303 172 D HA 0.510 5.157 4.640 0.011 0.000 0.236 172 D C -0.678 175.718 176.300 0.160 0.000 1.068 172 D CA 0.033 54.030 54.000 -0.005 0.000 0.830 172 D CB 0.889 41.678 40.800 -0.019 0.000 1.109 172 D HN 0.331 nan 8.370 nan 0.000 0.496 173 F N 1.565 121.398 119.950 -0.194 0.000 2.404 173 F HA 0.403 4.936 4.527 0.010 0.000 0.339 173 F C 0.843 176.550 175.800 -0.155 0.000 1.105 173 F CA -0.743 57.133 58.000 -0.207 0.000 1.087 173 F CB 1.102 39.942 39.000 -0.267 0.000 1.143 173 F HN -0.079 nan 8.300 nan 0.000 0.491 174 K N 2.241 122.636 120.400 -0.008 0.000 2.604 174 K HA 0.446 4.772 4.320 0.011 0.000 0.247 174 K C -1.029 175.487 176.600 -0.139 0.000 0.956 174 K CA -0.452 55.808 56.287 -0.045 0.000 0.896 174 K CB 1.894 34.375 32.500 -0.031 0.000 1.131 174 K HN 0.553 nan 8.250 nan 0.000 0.440 175 T N 1.210 115.643 114.554 -0.202 0.000 2.855 175 T HA 0.372 4.728 4.350 0.011 0.000 0.281 175 T C -0.329 174.118 174.700 -0.421 0.000 1.007 175 T CA -0.528 61.341 62.100 -0.385 0.000 1.009 175 T CB 1.694 70.161 68.868 -0.669 0.000 0.983 175 T HN 0.265 nan 8.240 nan 0.000 0.455 176 T N 3.058 117.391 114.554 -0.367 0.000 2.786 176 T HA 0.488 4.845 4.350 0.011 0.000 0.283 176 T C -1.123 173.469 174.700 -0.181 0.000 0.992 176 T CA -0.482 61.477 62.100 -0.235 0.000 0.954 176 T CB 0.243 69.052 68.868 -0.098 0.000 0.934 176 T HN 0.403 nan 8.240 nan 0.000 0.440 177 Y N 2.034 122.398 120.300 0.106 0.000 2.330 177 Y HA 0.535 5.092 4.550 0.012 0.000 0.336 177 Y C 0.700 176.750 175.900 0.250 0.000 1.036 177 Y CA -0.951 57.329 58.100 0.299 0.000 1.125 177 Y CB 1.311 39.964 38.460 0.321 0.000 1.194 177 Y HN 0.335 nan 8.280 nan 0.000 0.469 178 K N 2.482 123.195 120.400 0.522 0.000 2.604 178 K HA 0.662 4.988 4.320 0.011 0.000 0.247 178 K C -0.821 175.969 176.600 0.317 0.000 0.956 178 K CA -0.702 55.799 56.287 0.356 0.000 0.896 178 K CB 1.776 34.392 32.500 0.192 0.000 1.131 178 K HN 0.760 nan 8.250 nan 0.000 0.440 179 A N 2.542 125.481 122.820 0.199 0.000 2.462 179 A HA 0.093 4.419 4.320 0.011 0.000 0.243 179 A C 0.766 178.329 177.584 -0.035 0.000 1.076 179 A CA -0.001 51.978 52.037 -0.097 0.000 0.773 179 A CB 0.334 19.032 19.000 -0.504 0.000 1.010 179 A HN 0.814 nan 8.150 nan 0.000 0.493 180 K N 0.342 120.703 120.400 -0.066 0.000 2.217 180 K HA -0.034 4.293 4.320 0.011 0.000 0.202 180 K C 0.298 176.863 176.600 -0.058 0.000 1.051 180 K CA 0.951 57.208 56.287 -0.050 0.000 0.952 180 K CB -0.005 32.459 32.500 -0.060 0.000 0.736 180 K HN 0.479 nan 8.250 nan 0.000 0.453 181 K N 0.505 120.849 120.400 -0.093 0.000 2.352 181 K HA 0.303 4.629 4.320 0.011 0.000 0.240 181 K C -0.541 176.004 176.600 -0.093 0.000 1.017 181 K CA -0.879 55.360 56.287 -0.080 0.000 0.851 181 K CB 1.865 34.316 32.500 -0.082 0.000 1.261 181 K HN -0.302 nan 8.250 nan 0.000 0.451 182 V N 2.205 122.080 119.914 -0.065 0.000 2.479 182 V HA 0.141 4.268 4.120 0.011 0.000 0.281 182 V C 0.374 176.415 176.094 -0.088 0.000 1.031 182 V CA -0.336 61.930 62.300 -0.056 0.000 1.038 182 V CB 0.424 32.228 31.823 -0.032 0.000 0.981 182 V HN 0.537 nan 8.190 nan 0.000 0.478 183 V N 2.484 122.333 119.914 -0.107 0.000 3.141 183 V HA 0.664 4.790 4.120 0.011 0.000 0.312 183 V C -0.456 175.599 176.094 -0.065 0.000 1.157 183 V CA -1.337 60.876 62.300 -0.145 0.000 1.041 183 V CB 1.882 33.505 31.823 -0.334 0.000 1.071 183 V HN 0.666 nan 8.190 nan 0.000 0.441 184 Q N 1.124 120.884 119.800 -0.067 0.000 2.311 184 Q HA 0.427 4.774 4.340 0.011 0.000 0.272 184 Q C -0.854 175.162 176.000 0.026 0.000 1.012 184 Q CA 0.335 56.123 55.803 -0.025 0.000 0.891 184 Q CB 0.511 29.223 28.738 -0.042 0.000 1.201 184 Q HN 0.739 nan 8.270 nan 0.000 0.391 185 L N 7.575 128.818 121.223 0.033 0.000 2.326 185 L HA 0.507 4.854 4.340 0.011 0.000 0.278 185 L C -1.776 175.083 176.870 -0.019 0.000 1.092 185 L CA -1.976 52.877 54.840 0.022 0.000 0.810 185 L CB 0.910 42.963 42.059 -0.010 0.000 1.153 185 L HN 0.704 nan 8.230 nan 0.000 0.439 186 P HA 0.218 nan 4.420 nan 0.000 0.278 186 P C -1.205 176.107 177.300 0.019 0.000 1.258 186 P CA -0.617 62.457 63.100 -0.042 0.000 0.811 186 P CB 1.224 32.871 31.700 -0.087 0.000 1.063 187 D N -0.601 119.826 120.400 0.046 0.000 2.423 187 D HA 0.110 4.757 4.640 0.011 0.000 0.255 187 D C -0.159 176.257 176.300 0.194 0.000 1.174 187 D CA -0.093 53.969 54.000 0.104 0.000 1.008 187 D CB 0.116 40.970 40.800 0.090 0.000 1.101 187 D HN 0.342 nan 8.370 nan 0.000 0.516 188 Y N 1.777 122.108 120.300 0.053 0.000 2.721 188 Y HA -0.017 4.539 4.550 0.011 0.000 0.329 188 Y C 0.728 176.580 175.900 -0.080 0.000 1.211 188 Y CA 0.874 58.958 58.100 -0.027 0.000 1.512 188 Y CB -0.038 38.375 38.460 -0.079 0.000 1.249 188 Y HN 0.337 nan 8.280 nan 0.000 0.549 189 H N 3.560 122.230 119.070 -0.666 0.000 2.928 189 H HA 0.492 5.055 4.556 0.011 0.000 0.285 189 H C -1.959 172.691 175.328 -1.131 0.000 1.438 189 H CA -1.337 54.300 56.048 -0.685 0.000 1.176 189 H CB 0.786 30.406 29.762 -0.237 0.000 1.864 189 H HN 0.492 nan 8.280 nan 0.000 0.567 190 F N -0.637 119.107 119.950 -0.344 0.000 2.593 190 F HA 0.603 5.136 4.527 0.009 0.000 0.320 190 F C -0.472 174.976 175.800 -0.587 0.000 1.060 190 F CA -1.101 56.585 58.000 -0.524 0.000 0.940 190 F CB 2.509 41.161 39.000 -0.580 0.000 1.268 190 F HN 0.270 nan 8.300 nan 0.000 0.475 191 V N 1.414 121.174 119.914 -0.256 0.000 2.524 191 V HA 0.292 4.418 4.120 0.011 0.000 0.297 191 V C -1.150 174.798 176.094 -0.243 0.000 1.035 191 V CA -0.812 61.299 62.300 -0.315 0.000 0.867 191 V CB 1.641 33.262 31.823 -0.335 0.000 1.004 191 V HN 0.608 nan 8.190 nan 0.000 0.426 192 D N 3.449 123.750 120.400 -0.165 0.000 2.304 192 D HA 0.439 5.085 4.640 0.011 0.000 0.250 192 D C -0.216 175.935 176.300 -0.248 0.000 1.107 192 D CA 0.198 54.159 54.000 -0.065 0.000 0.885 192 D CB 0.650 41.458 40.800 0.014 0.000 1.192 192 D HN 0.531 nan 8.370 nan 0.000 0.436 193 H N 0.942 119.999 119.070 -0.022 0.000 2.865 193 H HA 0.371 4.934 4.556 0.012 0.000 0.372 193 H C -0.802 174.579 175.328 0.089 0.000 1.173 193 H CA -0.510 55.546 56.048 0.014 0.000 1.147 193 H CB 2.173 31.927 29.762 -0.014 0.000 1.805 193 H HN 0.375 nan 8.280 nan 0.000 0.553 194 H N 1.458 120.629 119.070 0.169 0.000 3.221 194 H HA 0.268 4.830 4.556 0.010 0.000 0.324 194 H C -1.508 173.937 175.328 0.196 0.000 1.212 194 H CA -0.391 55.748 56.048 0.152 0.000 1.624 194 H CB 0.220 30.053 29.762 0.119 0.000 1.899 194 H HN 0.590 nan 8.280 nan 0.000 0.538 195 I N 3.545 124.313 120.570 0.330 0.000 2.392 195 I HA 0.402 4.579 4.170 0.011 0.000 0.295 195 I C -0.836 175.398 176.117 0.195 0.000 0.985 195 I CA -0.245 61.193 61.300 0.230 0.000 1.221 195 I CB 0.750 38.892 38.000 0.236 0.000 1.366 195 I HN 0.607 nan 8.210 nan 0.000 0.467 196 E N 7.274 127.561 120.200 0.144 0.000 2.304 196 E HA 0.385 4.742 4.350 0.011 0.000 0.277 196 E C -1.225 175.475 176.600 0.167 0.000 0.898 196 E CA -0.655 55.814 56.400 0.115 0.000 0.764 196 E CB 2.616 32.281 29.700 -0.059 0.000 1.216 196 E HN 0.501 nan 8.360 nan 0.000 0.419 197 I N 3.718 124.399 120.570 0.185 0.000 2.322 197 I HA 0.053 4.229 4.170 0.011 0.000 0.292 197 I C 1.197 177.385 176.117 0.118 0.000 1.060 197 I CA -0.211 61.201 61.300 0.186 0.000 1.309 197 I CB 0.519 38.642 38.000 0.205 0.000 1.415 197 I HN 0.364 nan 8.210 nan 0.000 0.492 198 K N 3.735 124.177 120.400 0.070 0.000 2.186 198 K HA 0.072 4.398 4.320 0.011 0.000 0.202 198 K C 0.547 177.140 176.600 -0.013 0.000 1.052 198 K CA 0.570 56.833 56.287 -0.040 0.000 0.965 198 K CB 0.105 32.477 32.500 -0.214 0.000 0.746 198 K HN 0.743 nan 8.250 nan 0.000 0.457 199 S N -0.197 115.516 115.700 0.022 0.000 2.565 199 S HA 0.576 5.052 4.470 0.011 0.000 0.269 199 S C -1.132 173.454 174.600 -0.024 0.000 1.153 199 S CA -0.992 57.175 58.200 -0.056 0.000 0.835 199 S CB 1.681 64.828 63.200 -0.088 0.000 1.122 199 S HN 0.464 nan 8.310 nan 0.000 0.462 200 H N -1.499 117.447 119.070 -0.207 0.000 3.024 200 H HA 0.665 5.228 4.556 0.010 0.000 0.324 200 H C -1.685 173.432 175.328 -0.351 0.000 1.347 200 H CA -0.802 55.049 56.048 -0.329 0.000 1.182 200 H CB 0.131 29.565 29.762 -0.548 0.000 1.889 200 H HN 0.646 nan 8.280 nan 0.000 0.528 201 D N 0.380 120.633 120.400 -0.245 0.000 2.423 201 D HA 0.133 4.780 4.640 0.011 0.000 0.255 201 D C 1.207 177.379 176.300 -0.214 0.000 1.174 201 D CA -0.908 52.954 54.000 -0.230 0.000 1.008 201 D CB 1.081 41.796 40.800 -0.141 0.000 1.101 201 D HN 0.675 nan 8.370 nan 0.000 0.516 202 K N -0.445 119.861 120.400 -0.156 0.000 2.052 202 K HA -0.241 4.085 4.320 0.011 0.000 0.215 202 K C 0.607 177.175 176.600 -0.052 0.000 1.053 202 K CA 2.251 58.479 56.287 -0.098 0.000 0.934 202 K CB -0.318 32.145 32.500 -0.060 0.000 0.717 202 K HN 0.658 nan 8.250 nan 0.000 0.450 203 D N -1.956 118.431 120.400 -0.021 0.000 2.342 203 D HA -0.050 4.597 4.640 0.011 0.000 0.221 203 D C -0.381 176.025 176.300 0.177 0.000 1.101 203 D CA -0.296 53.752 54.000 0.080 0.000 0.837 203 D CB -0.383 40.436 40.800 0.031 0.000 0.938 203 D HN 0.357 nan 8.370 nan 0.000 0.508 204 Y N -0.486 119.772 120.300 -0.070 0.000 4.490 204 Y HA -0.321 4.235 4.550 0.010 0.000 0.233 204 Y C 1.793 177.610 175.900 -0.139 0.000 1.101 204 Y CA 0.576 58.565 58.100 -0.186 0.000 2.010 204 Y CB -2.608 35.679 38.460 -0.289 0.000 1.622 204 Y HN 0.031 nan 8.280 nan 0.000 0.675 205 S N -0.342 115.370 115.700 0.021 0.000 2.399 205 S HA -0.087 4.390 4.470 0.011 0.000 0.231 205 S C 0.754 175.355 174.600 0.002 0.000 1.022 205 S CA 1.202 59.420 58.200 0.030 0.000 0.983 205 S CB -0.056 63.149 63.200 0.009 0.000 0.803 205 S HN 0.470 nan 8.310 nan 0.000 0.480 206 N N 0.768 119.436 118.700 -0.054 0.000 2.346 206 N HA 0.485 5.231 4.740 0.011 0.000 0.289 206 N C -1.545 173.894 175.510 -0.119 0.000 1.027 206 N CA -0.140 52.868 53.050 -0.070 0.000 0.864 206 N CB 2.468 40.918 38.487 -0.063 0.000 1.370 206 N HN -0.096 nan 8.380 nan 0.000 0.481 207 V N 1.998 121.839 119.914 -0.121 0.000 2.760 207 V HA 0.316 4.442 4.120 0.011 0.000 0.309 207 V C -0.475 175.595 176.094 -0.041 0.000 1.077 207 V CA -0.907 61.316 62.300 -0.128 0.000 0.910 207 V CB 2.240 33.867 31.823 -0.327 0.000 1.008 207 V HN 0.618 nan 8.190 nan 0.000 0.424 208 N N 3.406 122.115 118.700 0.016 0.000 2.444 208 N HA 0.606 5.352 4.740 0.011 0.000 0.262 208 N C -1.276 174.334 175.510 0.166 0.000 0.974 208 N CA -0.312 52.782 53.050 0.073 0.000 0.933 208 N CB 1.383 39.924 38.487 0.090 0.000 1.137 208 N HN 0.612 nan 8.380 nan 0.000 0.498 209 L N 3.578 124.900 121.223 0.166 0.000 2.346 209 L HA 0.569 4.915 4.340 0.011 0.000 0.276 209 L C -1.230 175.766 176.870 0.211 0.000 1.006 209 L CA -0.486 54.495 54.840 0.235 0.000 0.817 209 L CB 1.253 43.446 42.059 0.225 0.000 1.272 209 L HN 0.701 nan 8.230 nan 0.000 0.421 210 H N 2.448 121.563 119.070 0.075 0.000 2.768 210 H HA 0.703 5.264 4.556 0.009 0.000 0.371 210 H C -1.211 174.160 175.328 0.072 0.000 1.151 210 H CA -0.675 55.399 56.048 0.044 0.000 1.165 210 H CB 1.880 31.650 29.762 0.014 0.000 1.722 210 H HN 0.593 nan 8.280 nan 0.000 0.543 211 E N 1.347 121.647 120.200 0.168 0.000 2.343 211 E HA 0.223 4.579 4.350 0.011 0.000 0.278 211 E C -1.658 175.077 176.600 0.224 0.000 0.910 211 E CA -0.817 55.699 56.400 0.192 0.000 0.757 211 E CB 2.023 31.838 29.700 0.191 0.000 1.218 211 E HN 0.600 nan 8.360 nan 0.000 0.435 212 H N 1.846 120.998 119.070 0.136 0.000 2.609 212 H HA 0.755 5.319 4.556 0.014 0.000 0.344 212 H C -1.907 173.487 175.328 0.109 0.000 1.040 212 H CA -0.332 55.788 56.048 0.121 0.000 1.216 212 H CB 1.513 31.350 29.762 0.124 0.000 1.529 212 H HN 0.556 nan 8.280 nan 0.000 0.519 213 A N 4.398 127.386 122.820 0.279 0.000 2.486 213 A HA 0.659 4.985 4.320 0.011 0.000 0.300 213 A C -1.191 176.365 177.584 -0.047 0.000 1.048 213 A CA -0.732 51.271 52.037 -0.056 0.000 0.696 213 A CB 1.548 20.468 19.000 -0.133 0.000 1.278 213 A HN 0.744 nan 8.150 nan 0.000 0.405 214 E N 0.470 120.569 120.200 -0.169 0.000 2.308 214 E HA 0.572 4.929 4.350 0.011 0.000 0.275 214 E C -0.660 175.848 176.600 -0.153 0.000 0.890 214 E CA -0.793 55.549 56.400 -0.096 0.000 0.754 214 E CB 2.407 32.089 29.700 -0.030 0.000 1.207 214 E HN 0.917 nan 8.360 nan 0.000 0.426 215 A N 3.088 125.749 122.820 -0.264 0.000 2.295 215 A HA 0.634 4.960 4.320 0.011 0.000 0.318 215 A C -0.708 176.818 177.584 -0.097 0.000 1.134 215 A CA -0.495 51.316 52.037 -0.376 0.000 0.827 215 A CB 0.551 18.973 19.000 -0.962 0.000 1.136 215 A HN 0.719 nan 8.150 nan 0.000 0.493 216 H N -0.723 118.360 119.070 0.022 0.000 3.012 216 H HA 0.495 5.056 4.556 0.009 0.000 0.367 216 H C -0.150 175.341 175.328 0.271 0.000 1.211 216 H CA -0.144 55.964 56.048 0.100 0.000 1.139 216 H CB 1.274 31.070 29.762 0.057 0.000 1.838 216 H HN 0.574 nan 8.280 nan 0.000 0.550 217 S N 0.512 116.409 115.700 0.329 0.000 2.511 217 S HA 0.203 4.680 4.470 0.011 0.000 0.214 217 S C 0.086 174.939 174.600 0.421 0.000 0.997 217 S CA -0.202 58.197 58.200 0.331 0.000 0.908 217 S CB 0.259 63.574 63.200 0.192 0.000 0.803 217 S HN 0.657 nan 8.310 nan 0.000 0.504 218 E N 0.213 120.638 120.200 0.375 0.000 2.383 218 E HA 0.668 5.025 4.350 0.011 0.000 0.275 218 E C -1.683 174.979 176.600 0.103 0.000 0.918 218 E CA -0.721 55.835 56.400 0.261 0.000 0.764 218 E CB 2.193 31.983 29.700 0.150 0.000 1.252 218 E HN 0.147 nan 8.360 nan 0.000 0.449 219 L N 1.833 123.053 121.223 -0.004 0.000 2.422 219 L HA 0.530 4.877 4.340 0.011 0.000 0.264 219 L C -2.223 174.602 176.870 -0.075 0.000 0.984 219 L CA -2.079 52.675 54.840 -0.143 0.000 0.819 219 L CB 1.528 43.382 42.059 -0.343 0.000 1.330 219 L HN 0.410 nan 8.230 nan 0.000 0.410 220 P HA 0.154 nan 4.420 nan 0.000 0.265 220 P C -0.482 176.739 177.300 -0.132 0.000 1.193 220 P CA -0.349 62.681 63.100 -0.117 0.000 0.765 220 P CB 0.392 32.042 31.700 -0.083 0.000 0.823 221 R N 0.000 120.373 120.500 -0.211 0.000 2.786 221 R HA 0.000 4.346 4.340 0.011 0.000 0.208 221 R CA 0.000 55.949 56.100 -0.252 0.000 0.921 221 R CB 0.000 30.003 30.300 -0.495 0.000 0.687 221 R HN 0.000 nan 8.270 nan 0.000 0.535