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 2z6x_1_B DATA FIRST_RESID 2 DATA SEQUENCE SVIKPDMKIK LRMEGAVNGH PFAIEGVGLG KPFEGKQSMD LKVKEGGPLP DATA SEQUENCE FAYDILTTVF XXXNRVFAKY PENIVDYFKQ SFPEGYSWER SMNYEDGGIC DATA SEQUENCE IATNDITLDG DCFIYEIRFD GVNFPANGPV MQKRTVKWEP STEKLYVRDG DATA SEQUENCE VLKGDVNMAL LLEGGGHYRC DFKTTYKAKK VVQLPDYHFV DHRIEIKSHD DATA SEQUENCE KDYNNVNLHE HAEAHSGL 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 0.000 174.635 174.600 0.058 0.000 1.055 2 S CA 0.000 58.233 58.200 0.056 0.000 1.107 2 S CB 0.000 63.248 63.200 0.079 0.000 0.593 3 V N -0.158 119.794 119.914 0.063 0.000 2.469 3 V HA 0.071 4.191 4.120 -0.000 0.000 0.251 3 V C 1.179 177.281 176.094 0.013 0.000 1.064 3 V CA 1.636 63.959 62.300 0.038 0.000 1.066 3 V CB -1.490 30.384 31.823 0.085 0.000 0.667 3 V HN 0.621 nan 8.190 nan 0.000 0.461 4 I N 1.442 122.063 120.570 0.085 0.000 2.293 4 I HA 0.303 4.472 4.170 -0.000 0.000 0.299 4 I C 0.346 176.634 176.117 0.286 0.000 1.153 4 I CA 0.226 61.608 61.300 0.136 0.000 1.302 4 I CB -0.245 37.845 38.000 0.150 0.000 1.460 4 I HN 0.031 nan 8.210 nan 0.000 0.552 5 K N 7.258 127.761 120.400 0.170 0.000 2.118 5 K HA 0.347 4.667 4.320 -0.000 0.000 0.264 5 K C -1.467 175.290 176.600 0.262 0.000 1.000 5 K CA -1.569 54.807 56.287 0.149 0.000 0.929 5 K CB 0.476 33.005 32.500 0.047 0.000 1.021 5 K HN 0.030 nan 8.250 nan 0.000 0.463 6 P HA -0.180 nan 4.420 nan 0.000 0.217 6 P C -0.660 176.763 177.300 0.205 0.000 1.151 6 P CA 1.492 64.669 63.100 0.129 0.000 0.849 6 P CB 0.305 31.992 31.700 -0.023 0.000 0.787 7 D N -1.154 119.329 120.400 0.139 0.000 2.481 7 D HA 0.465 5.105 4.640 -0.000 0.000 0.244 7 D C -0.023 176.352 176.300 0.125 0.000 1.057 7 D CA -0.166 53.915 54.000 0.136 0.000 0.848 7 D CB 1.776 42.627 40.800 0.084 0.000 1.388 7 D HN -0.086 nan 8.370 nan 0.000 0.475 8 M N 0.906 120.611 119.600 0.176 0.000 2.683 8 M HA 0.362 4.842 4.480 -0.000 0.000 0.274 8 M C -0.617 175.794 176.300 0.185 0.000 1.272 8 M CA -0.763 54.625 55.300 0.146 0.000 0.833 8 M CB 3.067 35.767 32.600 0.168 0.000 1.708 8 M HN -0.067 nan 8.290 nan 0.000 0.463 9 K N 0.607 121.077 120.400 0.117 0.000 2.245 9 K HA 0.853 5.173 4.320 -0.000 0.000 0.234 9 K C -1.424 175.273 176.600 0.163 0.000 1.021 9 K CA -0.607 55.742 56.287 0.104 0.000 0.898 9 K CB 1.957 34.473 32.500 0.026 0.000 1.163 9 K HN 0.497 nan 8.250 nan 0.000 0.459 10 I N 1.166 121.780 120.570 0.074 0.000 2.656 10 I HA 0.315 4.485 4.170 -0.000 0.000 0.292 10 I C -1.071 174.987 176.117 -0.099 0.000 1.144 10 I CA -0.745 60.544 61.300 -0.018 0.000 1.038 10 I CB 2.238 40.215 38.000 -0.038 0.000 1.244 10 I HN 0.371 nan 8.210 nan 0.000 0.420 11 K N 6.850 127.138 120.400 -0.187 0.000 2.507 11 K HA 0.734 5.054 4.320 -0.000 0.000 0.252 11 K C -1.901 174.616 176.600 -0.138 0.000 0.943 11 K CA -0.560 55.663 56.287 -0.106 0.000 0.808 11 K CB 2.074 34.546 32.500 -0.047 0.000 1.142 11 K HN 0.523 nan 8.250 nan 0.000 0.426 12 L N 0.562 121.774 121.223 -0.018 0.000 2.469 12 L HA 0.702 5.042 4.340 -0.000 0.000 0.256 12 L C -1.481 175.488 176.870 0.164 0.000 1.006 12 L CA -0.797 54.114 54.840 0.118 0.000 0.832 12 L CB 2.055 44.297 42.059 0.306 0.000 1.421 12 L HN 0.618 nan 8.230 nan 0.000 0.410 13 R N 2.613 123.232 120.500 0.199 0.000 2.564 13 R HA 0.743 5.083 4.340 -0.000 0.000 0.284 13 R C -1.880 174.541 176.300 0.201 0.000 1.031 13 R CA -0.712 55.496 56.100 0.181 0.000 0.904 13 R CB 1.913 32.281 30.300 0.113 0.000 1.199 13 R HN 1.017 nan 8.270 nan 0.000 0.443 14 M N 3.714 123.454 119.600 0.234 0.000 2.321 14 M HA 0.409 4.889 4.480 -0.000 0.000 0.315 14 M C -1.471 174.862 176.300 0.054 0.000 1.052 14 M CA -0.356 55.045 55.300 0.169 0.000 0.936 14 M CB 1.948 34.703 32.600 0.259 0.000 1.639 14 M HN 0.628 nan 8.290 nan 0.000 0.433 15 E N 3.088 123.254 120.200 -0.056 0.000 2.234 15 E HA 0.757 5.107 4.350 -0.000 0.000 0.266 15 E C -0.636 175.777 176.600 -0.312 0.000 0.877 15 E CA -0.761 55.532 56.400 -0.178 0.000 0.758 15 E CB 2.469 32.117 29.700 -0.088 0.000 1.170 15 E HN 0.939 nan 8.360 nan 0.000 0.415 16 G N 0.863 109.255 108.800 -0.679 0.000 2.554 16 G HA2 0.718 4.678 3.960 -0.000 0.000 0.306 16 G HA3 0.718 4.678 3.960 -0.000 0.000 0.306 16 G C -1.796 172.763 174.900 -0.568 0.000 1.320 16 G CA -0.237 44.512 45.100 -0.585 0.000 0.800 16 G HN 0.566 nan 8.290 nan 0.000 0.481 17 A N -1.175 121.608 122.820 -0.062 0.000 2.547 17 A HA 0.763 5.083 4.320 -0.000 0.000 0.297 17 A C -1.580 176.173 177.584 0.282 0.000 1.056 17 A CA -0.496 51.655 52.037 0.189 0.000 0.688 17 A CB 2.015 21.055 19.000 0.066 0.000 1.282 17 A HN 1.533 nan 8.150 nan 0.000 0.400 18 V N 2.717 122.794 119.914 0.271 0.000 2.483 18 V HA 0.386 4.506 4.120 -0.000 0.000 0.297 18 V C 0.070 176.234 176.094 0.116 0.000 1.027 18 V CA -0.456 61.895 62.300 0.084 0.000 0.855 18 V CB 1.208 32.780 31.823 -0.419 0.000 0.995 18 V HN 1.023 nan 8.190 nan 0.000 0.424 19 N N 3.750 122.505 118.700 0.092 0.000 2.708 19 N HA -0.208 4.532 4.740 -0.000 0.000 0.251 19 N C 1.037 176.494 175.510 -0.088 0.000 1.123 19 N CA 1.996 55.080 53.050 0.056 0.000 0.739 19 N CB -1.123 37.456 38.487 0.153 0.000 1.113 19 N HN 1.567 nan 8.380 nan 0.000 0.561 20 G N -1.784 106.955 108.800 -0.102 0.000 2.141 20 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.231 20 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.231 20 G C -0.584 174.107 174.900 -0.349 0.000 0.984 20 G CA 0.188 45.149 45.100 -0.232 0.000 0.660 20 G HN 0.622 nan 8.290 nan 0.000 0.525 21 H N 0.998 120.154 119.070 0.143 0.000 2.762 21 H HA 0.358 4.914 4.556 -0.000 0.000 0.310 21 H C -2.202 173.286 175.328 0.266 0.000 1.004 21 H CA -1.300 54.857 56.048 0.182 0.000 1.267 21 H CB 2.022 31.903 29.762 0.197 0.000 1.437 21 H HN 0.260 nan 8.280 nan 0.000 0.498 22 P HA 0.126 nan 4.420 nan 0.000 0.271 22 P C -0.434 177.096 177.300 0.384 0.000 1.244 22 P CA 0.011 63.243 63.100 0.221 0.000 0.793 22 P CB 0.971 32.733 31.700 0.104 0.000 0.984 23 F N -3.522 116.524 119.950 0.160 0.000 2.799 23 F HA 0.713 5.240 4.527 -0.000 0.000 0.316 23 F C -2.317 173.566 175.800 0.138 0.000 1.155 23 F CA -1.298 56.797 58.000 0.158 0.000 0.916 23 F CB 0.453 39.582 39.000 0.214 0.000 1.294 23 F HN 0.566 nan 8.300 nan 0.000 0.447 24 A N 2.098 125.099 122.820 0.303 0.000 2.515 24 A HA 0.907 5.227 4.320 -0.000 0.000 0.298 24 A C -1.712 176.058 177.584 0.310 0.000 1.059 24 A CA -0.818 51.330 52.037 0.184 0.000 0.698 24 A CB 1.563 20.621 19.000 0.097 0.000 1.289 24 A HN 0.904 nan 8.150 nan 0.000 0.404 25 I N 0.733 121.485 120.570 0.302 0.000 2.722 25 I HA 0.457 4.627 4.170 -0.000 0.000 0.295 25 I C -0.386 175.871 176.117 0.234 0.000 1.161 25 I CA -0.371 61.112 61.300 0.306 0.000 1.032 25 I CB 2.553 40.829 38.000 0.461 0.000 1.244 25 I HN 0.807 nan 8.210 nan 0.000 0.421 26 E N 1.870 122.159 120.200 0.149 0.000 2.281 26 E HA 0.840 5.190 4.350 -0.000 0.000 0.262 26 E C -0.705 175.922 176.600 0.046 0.000 0.933 26 E CA -0.754 55.710 56.400 0.107 0.000 0.809 26 E CB 2.735 32.481 29.700 0.078 0.000 1.242 26 E HN 0.806 nan 8.360 nan 0.000 0.418 27 G N -0.237 108.583 108.800 0.032 0.000 2.703 27 G HA2 0.509 4.469 3.960 -0.000 0.000 0.294 27 G HA3 0.509 4.469 3.960 -0.000 0.000 0.294 27 G C -1.712 173.184 174.900 -0.005 0.000 1.451 27 G CA -0.459 44.630 45.100 -0.019 0.000 0.869 27 G HN 0.351 nan 8.290 nan 0.000 0.516 28 V N -0.051 119.854 119.914 -0.015 0.000 2.709 28 V HA 1.006 5.125 4.120 -0.000 0.000 0.308 28 V C 0.566 176.653 176.094 -0.011 0.000 1.062 28 V CA 0.243 62.536 62.300 -0.012 0.000 0.901 28 V CB 1.425 33.245 31.823 -0.005 0.000 1.003 28 V HN 1.596 nan 8.190 nan 0.000 0.425 29 G N 2.694 111.487 108.800 -0.012 0.000 2.619 29 G HA2 0.847 4.807 3.960 -0.000 0.000 0.305 29 G HA3 0.847 4.807 3.960 -0.000 0.000 0.305 29 G C -1.673 173.226 174.900 -0.002 0.000 1.330 29 G CA -0.339 44.753 45.100 -0.013 0.000 0.789 29 G HN 1.292 nan 8.290 nan 0.000 0.487 30 L N -2.907 118.302 121.223 -0.023 0.000 2.622 30 L HA 0.971 5.311 4.340 -0.000 0.000 0.258 30 L C -0.314 176.541 176.870 -0.025 0.000 0.996 30 L CA -0.664 54.192 54.840 0.028 0.000 0.858 30 L CB 1.647 43.727 42.059 0.035 0.000 1.449 30 L HN 1.525 nan 8.230 nan 0.000 0.411 31 G N 0.750 109.636 108.800 0.143 0.000 2.600 31 G HA2 0.524 4.484 3.960 -0.000 0.000 0.293 31 G HA3 0.524 4.484 3.960 -0.000 0.000 0.293 31 G C -1.926 173.215 174.900 0.402 0.000 1.408 31 G CA -0.832 44.377 45.100 0.183 0.000 0.782 31 G HN 0.571 nan 8.290 nan 0.000 0.482 32 K N 1.397 122.011 120.400 0.355 0.000 2.540 32 K HA 0.280 4.600 4.320 -0.000 0.000 0.218 32 K C -2.037 174.729 176.600 0.277 0.000 1.017 32 K CA -1.579 54.884 56.287 0.292 0.000 1.029 32 K CB 2.682 35.294 32.500 0.186 0.000 1.348 32 K HN 0.057 nan 8.250 nan 0.000 0.508 33 P HA -0.207 nan 4.420 nan 0.000 0.219 33 P C 0.391 177.506 177.300 -0.307 0.000 1.151 33 P CA 1.497 64.451 63.100 -0.243 0.000 0.850 33 P CB 0.091 31.498 31.700 -0.489 0.000 0.784 34 F N -1.599 118.386 119.950 0.059 0.000 2.664 34 F HA 0.092 4.619 4.527 -0.000 0.000 0.296 34 F C 2.173 178.012 175.800 0.066 0.000 1.125 34 F CA 0.731 58.768 58.000 0.062 0.000 1.444 34 F CB -0.501 38.527 39.000 0.047 0.000 1.114 34 F HN -0.058 nan 8.300 nan 0.000 0.576 35 E N -0.368 119.953 120.200 0.202 0.000 2.452 35 E HA 0.171 4.521 4.350 -0.000 0.000 0.197 35 E C 1.330 177.966 176.600 0.061 0.000 1.022 35 E CA 0.384 56.851 56.400 0.113 0.000 0.890 35 E CB 0.161 29.902 29.700 0.069 0.000 0.918 35 E HN 0.300 nan 8.360 nan 0.000 0.496 36 G N 2.245 111.104 108.800 0.098 0.000 2.272 36 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.280 36 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.280 36 G C -0.290 174.654 174.900 0.074 0.000 1.067 36 G CA 0.760 45.932 45.100 0.121 0.000 0.902 36 G HN 0.128 nan 8.290 nan 0.000 0.500 37 K N -0.510 119.918 120.400 0.047 0.000 2.435 37 K HA 0.764 5.083 4.320 -0.000 0.000 0.251 37 K C 0.135 176.716 176.600 -0.031 0.000 0.954 37 K CA -0.797 55.455 56.287 -0.058 0.000 0.820 37 K CB 2.059 34.447 32.500 -0.187 0.000 1.292 37 K HN 0.525 nan 8.250 nan 0.000 0.436 38 Q N -0.451 119.263 119.800 -0.145 0.000 2.814 38 Q HA 0.659 4.999 4.340 -0.000 0.000 0.322 38 Q C -1.562 174.278 176.000 -0.266 0.000 0.861 38 Q CA -0.953 54.681 55.803 -0.282 0.000 0.773 38 Q CB 2.182 30.541 28.738 -0.632 0.000 1.423 38 Q HN 0.466 nan 8.270 nan 0.000 0.495 39 S N -0.104 115.457 115.700 -0.231 0.000 2.558 39 S HA 0.689 5.159 4.470 -0.000 0.000 0.277 39 S C -1.817 172.765 174.600 -0.030 0.000 1.143 39 S CA -0.453 57.657 58.200 -0.151 0.000 0.865 39 S CB 1.403 64.367 63.200 -0.393 0.000 1.102 39 S HN 0.848 nan 8.310 nan 0.000 0.454 40 M N 1.465 121.107 119.600 0.070 0.000 2.426 40 M HA 0.613 5.092 4.480 -0.000 0.000 0.289 40 M C -2.259 174.056 176.300 0.026 0.000 1.168 40 M CA -0.580 54.737 55.300 0.030 0.000 0.933 40 M CB 1.592 34.202 32.600 0.018 0.000 1.750 40 M HN 0.380 nan 8.290 nan 0.000 0.494 41 D N 3.166 123.565 120.400 -0.002 0.000 2.193 41 D HA 0.731 5.371 4.640 -0.000 0.000 0.244 41 D C -1.100 175.165 176.300 -0.057 0.000 1.064 41 D CA -0.161 53.828 54.000 -0.019 0.000 0.845 41 D CB 1.721 42.516 40.800 -0.008 0.000 1.148 41 D HN 0.527 nan 8.370 nan 0.000 0.464 42 L N 2.074 123.251 121.223 -0.077 0.000 2.354 42 L HA 0.594 4.933 4.340 -0.000 0.000 0.269 42 L C -0.278 176.581 176.870 -0.019 0.000 1.005 42 L CA -0.963 53.816 54.840 -0.101 0.000 0.819 42 L CB 1.750 43.675 42.059 -0.225 0.000 1.311 42 L HN 0.202 nan 8.230 nan 0.000 0.423 43 K N 1.397 121.810 120.400 0.021 0.000 2.468 43 K HA 0.542 4.861 4.320 -0.000 0.000 0.252 43 K C -1.458 175.208 176.600 0.109 0.000 0.932 43 K CA -0.659 55.660 56.287 0.053 0.000 0.794 43 K CB 2.512 35.033 32.500 0.034 0.000 1.241 43 K HN 0.363 nan 8.250 nan 0.000 0.428 44 V N 6.080 126.069 119.914 0.126 0.000 2.387 44 V HA 0.077 4.197 4.120 -0.000 0.000 0.260 44 V C 0.972 177.142 176.094 0.128 0.000 1.054 44 V CA -0.249 62.149 62.300 0.163 0.000 0.967 44 V CB 0.831 32.744 31.823 0.149 0.000 1.036 44 V HN 0.762 nan 8.190 nan 0.000 0.481 45 K N 3.094 123.578 120.400 0.140 0.000 2.116 45 K HA 0.123 4.443 4.320 -0.000 0.000 0.203 45 K C 0.485 177.150 176.600 0.108 0.000 1.052 45 K CA 0.850 57.201 56.287 0.108 0.000 0.952 45 K CB 0.415 32.976 32.500 0.101 0.000 0.729 45 K HN 0.737 nan 8.250 nan 0.000 0.446 46 E N -1.466 118.820 120.200 0.143 0.000 2.356 46 E HA 0.428 4.778 4.350 -0.000 0.000 0.275 46 E C -0.239 176.471 176.600 0.183 0.000 0.904 46 E CA -0.361 56.120 56.400 0.136 0.000 0.757 46 E CB 2.024 31.795 29.700 0.119 0.000 1.232 46 E HN 0.150 nan 8.360 nan 0.000 0.442 47 G N 1.297 110.188 108.800 0.152 0.000 2.153 47 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.252 47 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.252 47 G C 0.468 175.441 174.900 0.121 0.000 0.994 47 G CA -0.065 45.137 45.100 0.170 0.000 0.698 47 G HN 0.743 nan 8.290 nan 0.000 0.521 48 G N 0.176 109.027 108.800 0.085 0.000 2.527 48 G HA2 0.603 4.563 3.960 -0.000 0.000 0.248 48 G HA3 0.603 4.563 3.960 -0.000 0.000 0.248 48 G C -1.409 173.498 174.900 0.012 0.000 1.231 48 G CA -0.237 44.886 45.100 0.038 0.000 0.838 48 G HN 0.424 nan 8.290 nan 0.000 0.570 49 P HA 0.322 nan 4.420 nan 0.000 0.298 49 P C 0.130 177.348 177.300 -0.137 0.000 1.365 49 P CA -0.640 62.429 63.100 -0.051 0.000 0.835 49 P CB 1.162 32.842 31.700 -0.035 0.000 0.948 50 L N 5.653 126.728 121.223 -0.246 0.000 2.884 50 L HA -0.116 4.224 4.340 -0.000 0.000 0.294 50 L C -1.045 175.492 176.870 -0.555 0.000 1.164 50 L CA -0.361 54.117 54.840 -0.603 0.000 0.918 50 L CB -0.441 40.999 42.059 -1.033 0.000 1.281 50 L HN 0.320 nan 8.230 nan 0.000 0.478 51 P HA 0.100 nan 4.420 nan 0.000 0.244 51 P C -0.735 176.519 177.300 -0.077 0.000 1.632 51 P CA 0.091 63.095 63.100 -0.160 0.000 0.944 51 P CB -0.255 31.423 31.700 -0.037 0.000 1.569 52 F N -2.954 116.891 119.950 -0.176 0.000 2.686 52 F HA 0.755 5.282 4.527 -0.000 0.000 0.311 52 F C -0.933 174.694 175.800 -0.288 0.000 1.128 52 F CA -2.368 55.488 58.000 -0.241 0.000 0.946 52 F CB 0.377 39.213 39.000 -0.273 0.000 1.336 52 F HN -0.165 nan 8.300 nan 0.000 0.457 53 A N 1.381 124.168 122.820 -0.056 0.000 2.548 53 A HA 0.128 4.448 4.320 -0.000 0.000 0.247 53 A C 0.329 177.844 177.584 -0.116 0.000 1.067 53 A CA -0.048 51.888 52.037 -0.169 0.000 0.757 53 A CB -0.691 18.206 19.000 -0.172 0.000 0.996 53 A HN 0.986 nan 8.150 nan 0.000 0.504 54 Y N 1.807 121.833 120.300 -0.457 0.000 2.274 54 Y HA -0.220 4.330 4.550 -0.000 0.000 0.290 54 Y C 1.762 177.617 175.900 -0.076 0.000 1.145 54 Y CA 2.457 60.337 58.100 -0.366 0.000 1.203 54 Y CB 0.147 38.180 38.460 -0.711 0.000 0.984 54 Y HN 0.815 nan 8.280 nan 0.000 0.533 55 D N 0.536 120.963 120.400 0.046 0.000 2.158 55 D HA -0.256 4.384 4.640 -0.000 0.000 0.197 55 D C 2.203 178.747 176.300 0.406 0.000 0.995 55 D CA 2.027 56.125 54.000 0.163 0.000 0.846 55 D CB -0.627 40.066 40.800 -0.178 0.000 0.941 55 D HN 0.668 nan 8.370 nan 0.000 0.456 56 I N -1.616 119.112 120.570 0.263 0.000 2.502 56 I HA -0.245 3.925 4.170 -0.000 0.000 0.258 56 I C 2.036 178.413 176.117 0.435 0.000 1.172 56 I CA 1.239 62.837 61.300 0.497 0.000 1.430 56 I CB -0.396 37.759 38.000 0.258 0.000 1.086 56 I HN -0.049 nan 8.210 nan 0.000 0.440 57 L N 1.127 122.396 121.223 0.076 0.000 2.202 57 L HA -0.048 4.291 4.340 -0.000 0.000 0.205 57 L C 2.923 179.785 176.870 -0.014 0.000 1.083 57 L CA 1.276 55.959 54.840 -0.261 0.000 0.790 57 L CB -0.997 40.721 42.059 -0.569 0.000 0.942 57 L HN 0.399 nan 8.230 nan 0.000 0.452 58 T N -2.295 112.446 114.554 0.312 0.000 2.653 58 T HA -0.329 4.021 4.350 -0.000 0.000 0.267 58 T C 1.796 176.677 174.700 0.301 0.000 1.037 58 T CA 2.266 64.641 62.100 0.458 0.000 1.159 58 T CB -1.374 67.809 68.868 0.526 0.000 0.859 58 T HN 0.487 nan 8.240 nan 0.000 0.449 59 T N -0.478 114.172 114.554 0.160 0.000 3.051 59 T HA 0.086 4.436 4.350 -0.000 0.000 0.269 59 T C 1.829 176.570 174.700 0.068 0.000 1.127 59 T CA 0.701 62.818 62.100 0.028 0.000 1.107 59 T CB -0.663 68.153 68.868 -0.087 0.000 0.898 59 T HN 0.338 nan 8.240 nan 0.000 0.517 60 V N -0.144 119.825 119.914 0.092 0.000 2.878 60 V HA 0.238 4.358 4.120 -0.000 0.000 0.250 60 V C 1.118 177.303 176.094 0.152 0.000 1.075 60 V CA 0.293 62.700 62.300 0.180 0.000 1.096 60 V CB -0.736 31.124 31.823 0.061 0.000 0.724 60 V HN 0.344 nan 8.190 nan 0.000 0.467 66 R N 1.720 122.146 120.500 -0.122 0.000 2.293 66 R HA 0.084 4.424 4.340 -0.000 0.000 0.219 66 R C 1.535 177.577 176.300 -0.430 0.000 1.091 66 R CA 1.027 56.803 56.100 -0.539 0.000 1.004 66 R CB -0.504 28.799 30.300 -1.662 0.000 0.865 66 R HN 0.443 nan 8.270 nan 0.000 0.469 67 V N -0.075 119.688 119.914 -0.252 0.000 2.568 67 V HA -0.161 3.958 4.120 -0.000 0.000 0.253 67 V C 0.306 176.151 176.094 -0.415 0.000 1.072 67 V CA 1.365 63.472 62.300 -0.322 0.000 1.084 67 V CB -0.332 31.158 31.823 -0.555 0.000 0.676 67 V HN 0.218 nan 8.190 nan 0.000 0.469 68 F N 1.142 121.024 119.950 -0.115 0.000 2.669 68 F HA 0.616 5.142 4.527 -0.000 0.000 0.353 68 F C 0.362 176.139 175.800 -0.039 0.000 1.192 68 F CA 0.445 58.412 58.000 -0.055 0.000 1.317 68 F CB -0.201 38.801 39.000 0.003 0.000 1.652 68 F HN 0.135 nan 8.300 nan 0.000 0.608 69 A N 1.384 124.233 122.820 0.048 0.000 2.455 69 A HA 0.498 4.817 4.320 -0.000 0.000 0.300 69 A C -0.618 176.988 177.584 0.036 0.000 1.040 69 A CA -1.056 50.986 52.037 0.007 0.000 0.697 69 A CB 1.118 20.061 19.000 -0.096 0.000 1.265 69 A HN 0.320 nan 8.150 nan 0.000 0.407 70 K N 2.668 123.075 120.400 0.013 0.000 2.171 70 K HA 0.298 4.618 4.320 -0.000 0.000 0.274 70 K C -1.436 175.159 176.600 -0.008 0.000 1.110 70 K CA 0.104 56.421 56.287 0.050 0.000 0.952 70 K CB -0.254 32.301 32.500 0.092 0.000 1.309 70 K HN 0.609 nan 8.250 nan 0.000 0.414 71 Y N 4.258 124.557 120.300 -0.002 0.000 2.335 71 Y HA 0.204 4.754 4.550 -0.000 0.000 0.331 71 Y C -1.766 174.149 175.900 0.024 0.000 1.094 71 Y CA -1.789 56.308 58.100 -0.006 0.000 1.253 71 Y CB 0.885 39.323 38.460 -0.036 0.000 1.203 71 Y HN 0.583 nan 8.280 nan 0.000 0.508 72 P HA 0.148 nan 4.420 nan 0.000 0.279 72 P C -0.107 177.266 177.300 0.122 0.000 1.252 72 P CA -0.378 62.790 63.100 0.112 0.000 0.811 72 P CB 1.037 32.784 31.700 0.079 0.000 1.035 73 E N 0.914 121.172 120.200 0.097 0.000 2.171 73 E HA -0.222 4.128 4.350 -0.000 0.000 0.197 73 E C 1.335 177.973 176.600 0.063 0.000 0.997 73 E CA 1.408 57.855 56.400 0.079 0.000 0.810 73 E CB -0.793 28.946 29.700 0.064 0.000 0.738 73 E HN 0.477 nan 8.360 nan 0.000 0.467 74 N N 0.816 119.554 118.700 0.062 0.000 2.550 74 N HA -0.099 4.641 4.740 -0.000 0.000 0.186 74 N C 0.090 175.626 175.510 0.044 0.000 1.110 74 N CA 0.578 53.659 53.050 0.052 0.000 0.912 74 N CB 0.189 38.709 38.487 0.056 0.000 0.968 74 N HN 0.222 nan 8.380 nan 0.000 0.448 75 I N 1.268 121.869 120.570 0.053 0.000 2.418 75 I HA 0.179 4.349 4.170 -0.000 0.000 0.287 75 I C -0.361 175.754 176.117 -0.002 0.000 1.008 75 I CA -1.125 60.186 61.300 0.018 0.000 1.104 75 I CB 2.635 40.630 38.000 -0.007 0.000 1.264 75 I HN -0.304 nan 8.210 nan 0.000 0.438 76 V N 5.072 124.944 119.914 -0.071 0.000 2.509 76 V HA -0.105 4.015 4.120 -0.000 0.000 0.297 76 V C 0.703 176.613 176.094 -0.306 0.000 1.014 76 V CA 0.432 62.657 62.300 -0.125 0.000 1.127 76 V CB 0.203 31.980 31.823 -0.077 0.000 0.925 76 V HN 0.712 nan 8.190 nan 0.000 0.480 77 D N 4.511 124.646 120.400 -0.441 0.000 2.558 77 D HA 0.002 4.642 4.640 -0.000 0.000 0.221 77 D C 0.961 176.981 176.300 -0.468 0.000 1.143 77 D CA -0.372 53.116 54.000 -0.852 0.000 1.010 77 D CB 0.042 40.424 40.800 -0.697 0.000 1.068 77 D HN 0.621 nan 8.370 nan 0.000 0.511 78 Y N 2.837 122.790 120.300 -0.579 0.000 2.096 78 Y HA -0.387 4.163 4.550 -0.000 0.000 0.276 78 Y C 1.183 176.682 175.900 -0.669 0.000 1.209 78 Y CA 2.063 59.779 58.100 -0.639 0.000 1.137 78 Y CB -0.456 37.466 38.460 -0.898 0.000 0.956 78 Y HN 0.292 nan 8.280 nan 0.000 0.506 79 F N -0.083 119.678 119.950 -0.316 0.000 2.171 79 F HA -0.148 4.379 4.527 -0.000 0.000 0.300 79 F C 2.299 178.048 175.800 -0.085 0.000 1.090 79 F CA 1.780 59.573 58.000 -0.345 0.000 1.293 79 F CB -0.526 38.251 39.000 -0.371 0.000 1.013 79 F HN -0.067 nan 8.300 nan 0.000 0.486 80 K N 0.019 120.431 120.400 0.019 0.000 2.116 80 K HA -0.089 4.231 4.320 -0.000 0.000 0.203 80 K C 1.986 178.650 176.600 0.106 0.000 1.052 80 K CA 0.846 57.175 56.287 0.072 0.000 0.952 80 K CB -0.288 32.160 32.500 -0.088 0.000 0.729 80 K HN 0.332 nan 8.250 nan 0.000 0.446 81 Q N 0.587 120.354 119.800 -0.056 0.000 2.226 81 Q HA -0.131 4.209 4.340 -0.000 0.000 0.204 81 Q C 2.091 178.036 176.000 -0.092 0.000 0.975 81 Q CA 1.629 57.383 55.803 -0.081 0.000 0.866 81 Q CB -0.138 28.499 28.738 -0.168 0.000 0.915 81 Q HN 0.301 nan 8.270 nan 0.000 0.440 82 S N -0.386 115.217 115.700 -0.162 0.000 2.507 82 S HA -0.059 4.411 4.470 -0.000 0.000 0.235 82 S C 0.391 174.829 174.600 -0.271 0.000 0.988 82 S CA 0.136 58.172 58.200 -0.274 0.000 0.944 82 S CB -0.088 62.873 63.200 -0.399 0.000 0.762 82 S HN 0.099 nan 8.310 nan 0.000 0.526 83 F N 2.015 121.983 119.950 0.030 0.000 2.408 83 F HA 0.471 4.998 4.527 -0.000 0.000 0.325 83 F C -0.906 174.915 175.800 0.036 0.000 1.082 83 F CA -2.274 55.773 58.000 0.078 0.000 1.032 83 F CB 0.705 39.797 39.000 0.154 0.000 1.259 83 F HN -0.166 nan 8.300 nan 0.000 0.503 84 P HA -0.200 nan 4.420 nan 0.000 0.214 84 P C 0.886 178.261 177.300 0.126 0.000 1.163 84 P CA 1.858 65.110 63.100 0.254 0.000 0.883 84 P CB 0.210 31.990 31.700 0.134 0.000 0.788 85 E N 0.129 120.322 120.200 -0.013 0.000 2.149 85 E HA -0.107 4.243 4.350 -0.000 0.000 0.215 85 E C 1.516 177.971 176.600 -0.241 0.000 1.055 85 E CA 2.008 58.353 56.400 -0.092 0.000 0.870 85 E CB -1.186 28.455 29.700 -0.099 0.000 0.764 85 E HN 0.539 nan 8.360 nan 0.000 0.463 86 G N -1.184 107.245 108.800 -0.619 0.000 2.500 86 G HA2 0.047 4.007 3.960 -0.000 0.000 0.209 86 G HA3 0.047 4.007 3.960 -0.000 0.000 0.209 86 G C -1.020 173.589 174.900 -0.486 0.000 1.283 86 G CA -0.349 44.089 45.100 -1.103 0.000 0.960 86 G HN 0.626 nan 8.290 nan 0.000 0.528 87 Y N -1.734 118.350 120.300 -0.360 0.000 2.713 87 Y HA 0.812 5.362 4.550 -0.000 0.000 0.335 87 Y C -0.189 175.748 175.900 0.062 0.000 1.222 87 Y CA -0.248 57.797 58.100 -0.092 0.000 1.061 87 Y CB 0.873 39.326 38.460 -0.012 0.000 1.314 87 Y HN 1.927 nan 8.280 nan 0.000 0.453 88 S N 1.226 117.004 115.700 0.130 0.000 2.632 88 S HA 0.859 5.329 4.470 -0.000 0.000 0.289 88 S C -1.515 173.307 174.600 0.369 0.000 1.115 88 S CA -0.608 57.585 58.200 -0.011 0.000 0.889 88 S CB 2.225 65.387 63.200 -0.062 0.000 1.116 88 S HN 1.459 nan 8.310 nan 0.000 0.486 89 W N -0.209 121.180 121.300 0.148 0.000 3.107 89 W HA 0.728 5.388 4.660 -0.000 0.000 0.331 89 W C -1.651 174.848 176.519 -0.033 0.000 1.204 89 W CA -0.750 56.669 57.345 0.123 0.000 1.184 89 W CB 0.861 30.485 29.460 0.274 0.000 1.421 89 W HN 0.709 nan 8.180 nan 0.000 0.544 90 E N 1.994 122.391 120.200 0.328 0.000 2.222 90 E HA 0.530 4.880 4.350 -0.000 0.000 0.267 90 E C -1.070 175.620 176.600 0.150 0.000 0.884 90 E CA -1.008 55.498 56.400 0.176 0.000 0.764 90 E CB 3.344 33.058 29.700 0.024 0.000 1.169 90 E HN 0.359 nan 8.360 nan 0.000 0.413 91 R N 1.466 122.046 120.500 0.133 0.000 2.673 91 R HA 0.459 4.799 4.340 -0.000 0.000 0.281 91 R C -1.403 174.808 176.300 -0.148 0.000 0.991 91 R CA -0.458 55.608 56.100 -0.057 0.000 0.896 91 R CB 2.015 32.252 30.300 -0.105 0.000 1.201 91 R HN 0.454 nan 8.270 nan 0.000 0.457 92 S N 3.759 119.334 115.700 -0.208 0.000 2.454 92 S HA 0.541 5.011 4.470 -0.000 0.000 0.306 92 S C -0.753 173.681 174.600 -0.278 0.000 1.100 92 S CA -0.651 57.434 58.200 -0.191 0.000 1.087 92 S CB 0.774 63.900 63.200 -0.123 0.000 1.019 92 S HN 0.582 nan 8.310 nan 0.000 0.480 93 M N 4.859 124.314 119.600 -0.242 0.000 1.960 93 M HA 0.286 4.765 4.480 -0.000 0.000 0.271 93 M C -0.320 175.942 176.300 -0.064 0.000 0.862 93 M CA -0.119 55.034 55.300 -0.245 0.000 0.854 93 M CB 0.949 33.372 32.600 -0.294 0.000 1.575 93 M HN 0.579 nan 8.290 nan 0.000 0.375 94 N N 1.984 120.632 118.700 -0.087 0.000 2.408 94 N HA 0.236 4.976 4.740 -0.000 0.000 0.257 94 N C -1.586 173.848 175.510 -0.126 0.000 1.064 94 N CA -0.290 52.735 53.050 -0.041 0.000 0.952 94 N CB 0.791 39.257 38.487 -0.034 0.000 1.093 94 N HN 0.405 nan 8.380 nan 0.000 0.490 95 Y N 1.754 122.060 120.300 0.010 0.000 2.313 95 Y HA 0.064 4.614 4.550 -0.000 0.000 0.332 95 Y C 1.638 177.532 175.900 -0.010 0.000 1.071 95 Y CA -0.529 57.557 58.100 -0.024 0.000 1.169 95 Y CB 1.203 39.707 38.460 0.073 0.000 1.192 95 Y HN 0.612 nan 8.280 nan 0.000 0.487 96 E N 0.235 120.468 120.200 0.056 0.000 2.284 96 E HA -0.267 4.083 4.350 -0.000 0.000 0.200 96 E C 0.395 177.099 176.600 0.174 0.000 1.008 96 E CA 1.749 58.209 56.400 0.098 0.000 0.829 96 E CB -0.119 29.635 29.700 0.090 0.000 0.744 96 E HN 0.744 nan 8.360 nan 0.000 0.491 97 D N -0.733 119.840 120.400 0.289 0.000 2.358 97 D HA 0.124 4.764 4.640 -0.000 0.000 0.224 97 D C 1.255 177.651 176.300 0.161 0.000 1.123 97 D CA 0.364 54.514 54.000 0.249 0.000 0.833 97 D CB 0.586 41.587 40.800 0.335 0.000 0.946 97 D HN 0.354 nan 8.370 nan 0.000 0.505 98 G N -0.149 108.723 108.800 0.121 0.000 2.345 98 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.218 98 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.218 98 G C 0.815 175.678 174.900 -0.061 0.000 1.058 98 G CA -0.020 45.098 45.100 0.029 0.000 0.632 98 G HN 0.783 nan 8.290 nan 0.000 0.508 99 G N 0.315 109.044 108.800 -0.118 0.000 2.464 99 G HA2 0.409 4.369 3.960 -0.000 0.000 0.231 99 G HA3 0.409 4.369 3.960 -0.000 0.000 0.231 99 G C -0.102 174.603 174.900 -0.324 0.000 1.267 99 G CA 0.716 45.420 45.100 -0.660 0.000 0.863 99 G HN 1.112 nan 8.290 nan 0.000 0.559 100 I N 0.488 120.767 120.570 -0.485 0.000 2.610 100 I HA 0.214 4.384 4.170 -0.000 0.000 0.289 100 I C -0.652 175.379 176.117 -0.143 0.000 1.163 100 I CA -0.680 60.538 61.300 -0.137 0.000 1.044 100 I CB 2.167 40.087 38.000 -0.132 0.000 1.251 100 I HN 0.367 nan 8.210 nan 0.000 0.424 101 C N 6.513 125.806 119.300 -0.011 0.000 2.417 101 C HA 0.646 5.105 4.460 -0.000 0.000 0.324 101 C C 0.121 174.943 174.990 -0.279 0.000 1.240 101 C CA -0.514 58.394 59.018 -0.184 0.000 1.632 101 C CB 1.339 29.005 27.740 -0.123 0.000 2.241 101 C HN 0.568 nan 8.230 nan 0.000 0.499 102 I N 2.694 123.034 120.570 -0.383 0.000 2.474 102 I HA 0.693 4.863 4.170 -0.000 0.000 0.294 102 I C 0.114 176.015 176.117 -0.361 0.000 1.005 102 I CA 0.095 61.221 61.300 -0.290 0.000 1.113 102 I CB 1.575 39.450 38.000 -0.208 0.000 1.289 102 I HN 0.818 nan 8.210 nan 0.000 0.436 103 A N 3.614 126.319 122.820 -0.192 0.000 2.572 103 A HA 0.867 5.187 4.320 -0.000 0.000 0.295 103 A C -0.774 176.767 177.584 -0.072 0.000 1.072 103 A CA -0.504 51.477 52.037 -0.093 0.000 0.691 103 A CB 2.031 21.084 19.000 0.087 0.000 1.291 103 A HN 0.633 nan 8.150 nan 0.000 0.404 104 T N -0.507 113.917 114.554 -0.218 0.000 2.952 104 T HA 0.679 5.029 4.350 -0.000 0.000 0.305 104 T C -1.377 172.939 174.700 -0.641 0.000 1.064 104 T CA -0.734 61.121 62.100 -0.408 0.000 1.008 104 T CB 1.733 70.460 68.868 -0.235 0.000 1.078 104 T HN 0.879 nan 8.240 nan 0.000 0.459 105 N N 1.856 119.916 118.700 -1.067 0.000 2.480 105 N HA 0.285 5.025 4.740 -0.000 0.000 0.289 105 N C -2.033 173.064 175.510 -0.688 0.000 1.073 105 N CA -0.366 52.137 53.050 -0.912 0.000 0.885 105 N CB 2.205 39.930 38.487 -1.271 0.000 1.421 105 N HN 0.778 nan 8.380 nan 0.000 0.503 106 D N 3.588 123.782 120.400 -0.344 0.000 2.280 106 D HA 0.336 4.976 4.640 -0.000 0.000 0.243 106 D C -0.110 176.111 176.300 -0.131 0.000 1.129 106 D CA -0.209 53.655 54.000 -0.227 0.000 0.848 106 D CB 0.714 41.442 40.800 -0.120 0.000 1.107 106 D HN 0.494 nan 8.370 nan 0.000 0.471 107 I N 3.738 124.194 120.570 -0.189 0.000 2.312 107 I HA 0.213 4.383 4.170 -0.000 0.000 0.290 107 I C 0.748 176.959 176.117 0.156 0.000 1.008 107 I CA -0.457 60.861 61.300 0.030 0.000 1.226 107 I CB 1.321 39.240 38.000 -0.135 0.000 1.371 107 I HN 0.310 nan 8.210 nan 0.000 0.468 108 T N 3.800 118.533 114.554 0.297 0.000 2.927 108 T HA 0.732 5.082 4.350 -0.000 0.000 0.286 108 T C -0.717 174.245 174.700 0.437 0.000 1.040 108 T CA -0.886 61.382 62.100 0.281 0.000 1.010 108 T CB 2.386 71.345 68.868 0.152 0.000 1.177 108 T HN 0.303 nan 8.240 nan 0.000 0.546 109 L N 1.369 122.786 121.223 0.324 0.000 2.446 109 L HA 0.555 4.895 4.340 -0.000 0.000 0.268 109 L C -1.568 175.334 176.870 0.054 0.000 0.975 109 L CA -0.378 54.573 54.840 0.186 0.000 0.848 109 L CB 1.574 43.784 42.059 0.251 0.000 1.225 109 L HN 0.849 nan 8.230 nan 0.000 0.410 110 D N 4.230 124.626 120.400 -0.007 0.000 2.428 110 D HA 0.566 5.206 4.640 -0.000 0.000 0.221 110 D C 1.094 177.361 176.300 -0.055 0.000 1.123 110 D CA 1.086 55.077 54.000 -0.014 0.000 0.869 110 D CB 0.891 41.689 40.800 -0.003 0.000 1.032 110 D HN 0.871 nan 8.370 nan 0.000 0.506 111 G N 4.750 113.523 108.800 -0.045 0.000 2.815 111 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.326 111 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.326 111 G C 0.742 175.575 174.900 -0.112 0.000 1.191 111 G CA 0.746 45.811 45.100 -0.057 0.000 0.965 111 G HN 0.675 nan 8.290 nan 0.000 0.564 112 D N 0.303 120.630 120.400 -0.121 0.000 2.538 112 D HA 0.341 4.981 4.640 -0.000 0.000 0.231 112 D C 0.133 176.303 176.300 -0.217 0.000 1.229 112 D CA 0.544 54.444 54.000 -0.168 0.000 0.828 112 D CB -0.286 40.460 40.800 -0.089 0.000 1.035 112 D HN 0.699 nan 8.370 nan 0.000 0.495 113 C N 0.925 120.090 119.300 -0.225 0.000 2.431 113 C HA 0.616 5.076 4.460 -0.000 0.000 0.321 113 C C -0.667 174.203 174.990 -0.201 0.000 1.202 113 C CA -0.854 58.057 59.018 -0.178 0.000 1.398 113 C CB -0.445 27.253 27.740 -0.070 0.000 2.047 113 C HN 0.168 nan 8.230 nan 0.000 0.465 114 F N 5.542 125.496 119.950 0.007 0.000 2.443 114 F HA 0.510 5.037 4.527 -0.000 0.000 0.353 114 F C 0.742 176.480 175.800 -0.103 0.000 1.101 114 F CA 0.012 58.034 58.000 0.037 0.000 1.226 114 F CB 0.669 39.764 39.000 0.158 0.000 1.140 114 F HN 0.332 nan 8.300 nan 0.000 0.557 115 I N 4.215 124.905 120.570 0.199 0.000 2.389 115 I HA 0.232 4.402 4.170 -0.000 0.000 0.288 115 I C -1.152 175.119 176.117 0.257 0.000 0.999 115 I CA -0.884 60.466 61.300 0.083 0.000 1.129 115 I CB 1.182 39.235 38.000 0.090 0.000 1.288 115 I HN 0.374 nan 8.210 nan 0.000 0.444 116 Y N 4.250 124.635 120.300 0.142 0.000 2.341 116 Y HA 0.372 4.922 4.550 -0.000 0.000 0.337 116 Y C 0.259 176.184 175.900 0.042 0.000 1.014 116 Y CA -1.623 56.528 58.100 0.085 0.000 1.111 116 Y CB 0.985 39.518 38.460 0.122 0.000 1.194 116 Y HN 0.467 nan 8.280 nan 0.000 0.462 117 E N 4.501 124.786 120.200 0.142 0.000 2.101 117 E HA 0.463 4.813 4.350 -0.000 0.000 0.260 117 E C -1.358 175.226 176.600 -0.027 0.000 0.897 117 E CA -0.223 56.208 56.400 0.050 0.000 0.744 117 E CB 0.401 30.106 29.700 0.009 0.000 1.140 117 E HN 0.660 nan 8.360 nan 0.000 0.419 118 I N 3.682 124.256 120.570 0.006 0.000 2.377 118 I HA 0.403 4.573 4.170 -0.000 0.000 0.293 118 I C -0.025 176.065 176.117 -0.044 0.000 0.987 118 I CA -0.867 60.398 61.300 -0.057 0.000 1.185 118 I CB 1.526 39.531 38.000 0.009 0.000 1.341 118 I HN 0.316 nan 8.210 nan 0.000 0.455 119 R N 5.933 126.385 120.500 -0.080 0.000 2.711 119 R HA 0.675 5.015 4.340 -0.000 0.000 0.284 119 R C -1.953 174.370 176.300 0.038 0.000 0.968 119 R CA -0.676 55.397 56.100 -0.046 0.000 0.924 119 R CB 1.339 31.590 30.300 -0.081 0.000 1.162 119 R HN 0.503 nan 8.270 nan 0.000 0.465 120 F N 1.914 121.784 119.950 -0.133 0.000 2.623 120 F HA 0.396 4.923 4.527 -0.000 0.000 0.323 120 F C -1.768 173.996 175.800 -0.059 0.000 1.158 120 F CA -0.444 57.510 58.000 -0.076 0.000 1.030 120 F CB 1.958 40.942 39.000 -0.027 0.000 1.280 120 F HN 0.659 nan 8.300 nan 0.000 0.474 121 D N 3.122 123.263 120.400 -0.431 0.000 2.879 121 D HA 0.683 5.323 4.640 -0.000 0.000 0.236 121 D C -0.854 175.236 176.300 -0.349 0.000 1.171 121 D CA -0.474 53.385 54.000 -0.235 0.000 0.868 121 D CB 2.362 43.072 40.800 -0.151 0.000 1.598 121 D HN 0.794 nan 8.370 nan 0.000 0.497 122 G N 0.125 108.863 108.800 -0.104 0.000 2.719 122 G HA2 0.622 4.581 3.960 -0.000 0.000 0.298 122 G HA3 0.622 4.581 3.960 -0.000 0.000 0.298 122 G C -0.905 173.982 174.900 -0.021 0.000 1.433 122 G CA -0.762 44.317 45.100 -0.035 0.000 1.034 122 G HN 0.520 nan 8.290 nan 0.000 0.517 123 V N -0.432 119.365 119.914 -0.194 0.000 3.160 123 V HA 0.760 4.880 4.120 -0.000 0.000 0.310 123 V C 0.302 176.176 176.094 -0.366 0.000 1.181 123 V CA -1.165 61.022 62.300 -0.187 0.000 1.047 123 V CB 1.848 33.593 31.823 -0.129 0.000 1.068 123 V HN 0.774 nan 8.190 nan 0.000 0.441 124 N N -0.829 117.749 118.700 -0.204 0.000 2.776 124 N HA -0.173 4.567 4.740 -0.000 0.000 0.250 124 N C -0.783 174.606 175.510 -0.201 0.000 1.112 124 N CA 1.021 53.963 53.050 -0.181 0.000 0.733 124 N CB -1.567 36.812 38.487 -0.180 0.000 1.097 124 N HN 0.720 nan 8.380 nan 0.000 0.558 125 F N 1.178 121.117 119.950 -0.019 0.000 2.438 125 F HA 0.320 4.847 4.527 -0.000 0.000 0.356 125 F C -1.367 174.431 175.800 -0.004 0.000 1.099 125 F CA -1.884 56.104 58.000 -0.021 0.000 1.185 125 F CB 0.378 39.344 39.000 -0.056 0.000 1.115 125 F HN -0.137 nan 8.300 nan 0.000 0.526 126 P HA 0.154 nan 4.420 nan 0.000 0.276 126 P C 0.025 177.380 177.300 0.092 0.000 1.230 126 P CA -0.070 63.095 63.100 0.109 0.000 0.776 126 P CB 1.101 32.851 31.700 0.083 0.000 0.888 127 A N 3.819 126.680 122.820 0.067 0.000 1.978 127 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 127 A C 1.537 179.132 177.584 0.018 0.000 1.170 127 A CA 1.590 53.656 52.037 0.047 0.000 0.636 127 A CB -1.019 18.007 19.000 0.043 0.000 0.810 127 A HN 0.714 nan 8.150 nan 0.000 0.448 128 N N 0.301 119.010 118.700 0.014 0.000 2.383 128 N HA 0.092 4.832 4.740 -0.000 0.000 0.192 128 N C 0.692 176.183 175.510 -0.031 0.000 1.141 128 N CA 0.717 53.762 53.050 -0.008 0.000 0.851 128 N CB -0.233 38.253 38.487 -0.000 0.000 0.976 128 N HN 0.288 nan 8.380 nan 0.000 0.465 129 G N 1.240 110.022 108.800 -0.030 0.000 2.504 129 G HA2 0.335 4.295 3.960 -0.000 0.000 0.288 129 G HA3 0.335 4.295 3.960 -0.000 0.000 0.288 129 G C -1.724 173.064 174.900 -0.186 0.000 1.182 129 G CA -1.241 43.806 45.100 -0.089 0.000 0.894 129 G HN -0.056 nan 8.290 nan 0.000 0.521 130 P HA -0.080 nan 4.420 nan 0.000 0.221 130 P C 1.808 178.922 177.300 -0.309 0.000 1.145 130 P CA 0.323 63.193 63.100 -0.384 0.000 0.795 130 P CB 0.211 31.500 31.700 -0.685 0.000 0.775 131 V N -1.070 118.655 119.914 -0.316 0.000 2.302 131 V HA -0.151 3.969 4.120 -0.000 0.000 0.243 131 V C 2.126 178.080 176.094 -0.233 0.000 1.036 131 V CA 1.590 63.686 62.300 -0.340 0.000 1.020 131 V CB -0.934 30.470 31.823 -0.699 0.000 0.657 131 V HN 0.072 nan 8.190 nan 0.000 0.453 132 M N -0.180 119.323 119.600 -0.162 0.000 2.619 132 M HA 0.033 4.513 4.480 -0.000 0.000 0.251 132 M C 1.524 177.787 176.300 -0.061 0.000 1.106 132 M CA 1.043 56.304 55.300 -0.064 0.000 1.086 132 M CB -0.727 31.872 32.600 -0.001 0.000 1.465 132 M HN 0.424 nan 8.290 nan 0.000 0.506 133 Q N 0.303 120.048 119.800 -0.091 0.000 2.198 133 Q HA 0.149 4.489 4.340 -0.000 0.000 0.209 133 Q C -0.238 175.706 176.000 -0.094 0.000 0.848 133 Q CA -0.165 55.591 55.803 -0.079 0.000 0.974 133 Q CB 0.486 29.177 28.738 -0.077 0.000 1.115 133 Q HN 0.419 nan 8.270 nan 0.000 0.494 134 K N 1.063 121.392 120.400 -0.119 0.000 3.156 134 K HA -0.217 4.103 4.320 -0.000 0.000 0.266 134 K C 0.209 176.739 176.600 -0.117 0.000 0.966 134 K CA 0.475 56.683 56.287 -0.133 0.000 0.719 134 K CB -1.036 31.392 32.500 -0.120 0.000 1.333 134 K HN 0.262 nan 8.250 nan 0.000 0.468 135 R N 0.561 120.980 120.500 -0.134 0.000 2.426 135 R HA 0.000 4.340 4.340 -0.000 0.000 0.263 135 R C 0.592 176.817 176.300 -0.125 0.000 0.961 135 R CA 0.473 56.502 56.100 -0.119 0.000 1.086 135 R CB 0.358 30.583 30.300 -0.126 0.000 1.186 135 R HN 0.382 nan 8.270 nan 0.000 0.537 136 T N -2.996 111.475 114.554 -0.138 0.000 2.845 136 T HA 0.254 4.604 4.350 -0.000 0.000 0.288 136 T C 1.187 175.825 174.700 -0.103 0.000 0.980 136 T CA -0.779 61.237 62.100 -0.141 0.000 1.071 136 T CB 2.013 70.769 68.868 -0.187 0.000 0.941 136 T HN -0.195 nan 8.240 nan 0.000 0.487 137 V N 2.469 122.331 119.914 -0.087 0.000 2.672 137 V HA 0.314 4.434 4.120 -0.000 0.000 0.242 137 V C 0.785 176.870 176.094 -0.015 0.000 1.059 137 V CA 1.178 63.457 62.300 -0.036 0.000 1.081 137 V CB -0.877 30.926 31.823 -0.033 0.000 0.752 137 V HN 1.164 nan 8.190 nan 0.000 0.472 138 K N -1.857 118.514 120.400 -0.048 0.000 2.999 138 K HA 0.138 4.458 4.320 -0.000 0.000 0.295 138 K C -2.239 174.352 176.600 -0.015 0.000 1.082 138 K CA -0.845 55.444 56.287 0.004 0.000 0.816 138 K CB 0.340 32.896 32.500 0.092 0.000 1.492 138 K HN 0.004 nan 8.250 nan 0.000 0.362 139 W N 1.727 123.096 121.300 0.114 0.000 2.376 139 W HA 0.316 4.976 4.660 -0.000 0.000 0.322 139 W C 0.463 177.031 176.519 0.082 0.000 1.160 139 W CA -0.304 57.099 57.345 0.098 0.000 1.218 139 W CB 1.146 30.652 29.460 0.076 0.000 1.205 139 W HN 0.326 nan 8.180 nan 0.000 0.559 140 E N 2.638 123.046 120.200 0.348 0.000 2.369 140 E HA 0.205 4.554 4.350 -0.000 0.000 0.255 140 E C -1.945 174.751 176.600 0.161 0.000 1.172 140 E CA -1.465 55.066 56.400 0.218 0.000 0.932 140 E CB -0.158 29.645 29.700 0.170 0.000 1.040 140 E HN 0.036 nan 8.360 nan 0.000 0.454 141 P HA 0.050 nan 4.420 nan 0.000 0.273 141 P C -0.710 176.610 177.300 0.032 0.000 1.250 141 P CA 0.037 63.178 63.100 0.069 0.000 0.793 141 P CB 0.652 32.378 31.700 0.043 0.000 1.011 142 S N -1.538 114.179 115.700 0.029 0.000 2.638 142 S HA 0.705 5.175 4.470 -0.000 0.000 0.274 142 S C -1.234 173.396 174.600 0.050 0.000 1.157 142 S CA -0.640 57.562 58.200 0.003 0.000 0.826 142 S CB 1.216 64.370 63.200 -0.076 0.000 1.139 142 S HN 0.233 nan 8.310 nan 0.000 0.474 143 T N 1.339 115.921 114.554 0.047 0.000 2.963 143 T HA 0.417 4.766 4.350 -0.000 0.000 0.328 143 T C -0.708 174.061 174.700 0.115 0.000 1.048 143 T CA -0.457 61.702 62.100 0.098 0.000 1.033 143 T CB 0.972 69.890 68.868 0.084 0.000 1.010 143 T HN 0.738 nan 8.240 nan 0.000 0.469 144 E N 2.560 122.840 120.200 0.134 0.000 2.366 144 E HA 0.305 4.655 4.350 -0.000 0.000 0.266 144 E C -0.678 175.950 176.600 0.048 0.000 1.051 144 E CA -0.612 55.841 56.400 0.088 0.000 0.884 144 E CB 0.566 30.340 29.700 0.123 0.000 1.006 144 E HN 0.129 nan 8.360 nan 0.000 0.417 145 K N 3.353 123.749 120.400 -0.006 0.000 2.235 145 K HA 0.410 4.730 4.320 -0.000 0.000 0.266 145 K C -1.234 175.186 176.600 -0.299 0.000 0.980 145 K CA -0.381 55.786 56.287 -0.200 0.000 0.849 145 K CB 1.220 33.716 32.500 -0.006 0.000 1.098 145 K HN 0.339 nan 8.250 nan 0.000 0.445 146 L N 4.411 125.227 121.223 -0.678 0.000 2.386 146 L HA 0.612 4.951 4.340 -0.000 0.000 0.271 146 L C -1.124 175.408 176.870 -0.563 0.000 0.993 146 L CA -0.966 53.552 54.840 -0.536 0.000 0.819 146 L CB 1.069 42.775 42.059 -0.588 0.000 1.294 146 L HN 0.574 nan 8.230 nan 0.000 0.414 147 Y N 0.302 120.371 120.300 -0.385 0.000 2.571 147 Y HA 0.774 5.324 4.550 -0.000 0.000 0.341 147 Y C -0.820 175.009 175.900 -0.118 0.000 1.076 147 Y CA -1.674 56.303 58.100 -0.204 0.000 1.029 147 Y CB 0.710 39.166 38.460 -0.007 0.000 1.308 147 Y HN 0.189 nan 8.280 nan 0.000 0.461 148 V N 3.104 123.005 119.914 -0.022 0.000 2.715 148 V HA 0.490 4.610 4.120 -0.000 0.000 0.299 148 V C -0.206 175.889 176.094 0.003 0.000 1.054 148 V CA 0.008 62.253 62.300 -0.091 0.000 1.077 148 V CB 1.029 32.832 31.823 -0.033 0.000 0.972 148 V HN 0.760 nan 8.190 nan 0.000 0.484 149 R N 3.231 123.691 120.500 -0.067 0.000 2.605 149 R HA 0.329 4.669 4.340 -0.000 0.000 0.291 149 R C -0.582 175.704 176.300 -0.023 0.000 1.226 149 R CA -0.209 55.894 56.100 0.006 0.000 0.981 149 R CB 0.121 30.438 30.300 0.028 0.000 1.215 149 R HN 0.746 nan 8.270 nan 0.000 0.428 150 D N 3.620 124.019 120.400 -0.001 0.000 2.947 150 D HA -0.153 4.487 4.640 -0.000 0.000 0.224 150 D C 0.495 176.789 176.300 -0.010 0.000 1.132 150 D CA 2.037 56.035 54.000 -0.005 0.000 0.801 150 D CB -0.922 39.874 40.800 -0.006 0.000 1.097 150 D HN 1.121 nan 8.370 nan 0.000 0.431 151 G N -1.869 106.922 108.800 -0.014 0.000 2.176 151 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.253 151 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.253 151 G C 0.473 175.367 174.900 -0.010 0.000 0.979 151 G CA 1.151 46.248 45.100 -0.005 0.000 0.641 151 G HN 1.188 nan 8.290 nan 0.000 0.530 152 V N -2.940 116.936 119.914 -0.064 0.000 3.145 152 V HA 0.941 5.061 4.120 -0.000 0.000 0.311 152 V C -0.136 175.773 176.094 -0.308 0.000 1.238 152 V CA -1.479 60.750 62.300 -0.118 0.000 1.066 152 V CB 1.985 33.776 31.823 -0.053 0.000 1.144 152 V HN 0.731 nan 8.190 nan 0.000 0.465 153 L N 1.844 122.783 121.223 -0.472 0.000 2.313 153 L HA 0.667 5.007 4.340 -0.000 0.000 0.283 153 L C -0.260 176.434 176.870 -0.293 0.000 1.013 153 L CA -0.297 54.236 54.840 -0.511 0.000 0.816 153 L CB 1.242 42.751 42.059 -0.917 0.000 1.236 153 L HN 0.701 nan 8.230 nan 0.000 0.419 154 K N 3.518 123.614 120.400 -0.507 0.000 2.138 154 K HA 0.765 5.084 4.320 -0.000 0.000 0.263 154 K C -0.292 176.006 176.600 -0.503 0.000 0.965 154 K CA -0.551 55.355 56.287 -0.634 0.000 0.868 154 K CB 1.894 33.702 32.500 -1.153 0.000 1.083 154 K HN 0.799 nan 8.250 nan 0.000 0.443 155 G N 2.448 111.094 108.800 -0.257 0.000 2.683 155 G HA2 0.421 4.381 3.960 -0.000 0.000 0.299 155 G HA3 0.421 4.381 3.960 -0.000 0.000 0.299 155 G C -1.189 173.692 174.900 -0.032 0.000 1.432 155 G CA -0.446 44.631 45.100 -0.038 0.000 0.978 155 G HN 0.359 nan 8.290 nan 0.000 0.513 156 D N 0.339 120.772 120.400 0.054 0.000 2.457 156 D HA 0.655 5.294 4.640 -0.000 0.000 0.240 156 D C -0.865 175.468 176.300 0.055 0.000 1.041 156 D CA -0.387 53.660 54.000 0.079 0.000 0.861 156 D CB 2.872 43.758 40.800 0.144 0.000 1.394 156 D HN 0.390 nan 8.370 nan 0.000 0.473 157 V N 1.608 121.542 119.914 0.034 0.000 3.000 157 V HA 0.300 4.420 4.120 -0.000 0.000 0.300 157 V C -1.709 174.308 176.094 -0.129 0.000 1.251 157 V CA -0.789 61.484 62.300 -0.045 0.000 0.972 157 V CB 2.268 34.032 31.823 -0.098 0.000 1.065 157 V HN 0.423 nan 8.190 nan 0.000 0.431 158 N N 6.966 125.596 118.700 -0.117 0.000 2.406 158 N HA 0.423 5.163 4.740 -0.000 0.000 0.251 158 N C -0.481 174.902 175.510 -0.212 0.000 1.069 158 N CA -0.202 52.769 53.050 -0.133 0.000 0.947 158 N CB 1.104 39.550 38.487 -0.069 0.000 1.111 158 N HN 0.581 nan 8.380 nan 0.000 0.497 159 M N 1.123 120.536 119.600 -0.312 0.000 2.528 159 M HA 0.644 5.124 4.480 -0.000 0.000 0.318 159 M C 0.009 176.327 176.300 0.029 0.000 1.195 159 M CA -0.958 54.178 55.300 -0.273 0.000 1.000 159 M CB 1.556 33.700 32.600 -0.759 0.000 1.615 159 M HN 0.418 nan 8.290 nan 0.000 0.469 160 A N 2.310 125.265 122.820 0.226 0.000 2.488 160 A HA 0.785 5.105 4.320 -0.000 0.000 0.298 160 A C -1.523 176.261 177.584 0.333 0.000 1.044 160 A CA -0.664 51.523 52.037 0.250 0.000 0.693 160 A CB 1.375 20.451 19.000 0.127 0.000 1.272 160 A HN 0.800 nan 8.150 nan 0.000 0.402 161 L N 3.457 124.789 121.223 0.182 0.000 2.295 161 L HA 0.430 4.770 4.340 -0.000 0.000 0.281 161 L C 0.033 176.930 176.870 0.044 0.000 1.018 161 L CA -0.614 54.203 54.840 -0.037 0.000 0.841 161 L CB 1.345 43.260 42.059 -0.240 0.000 1.218 161 L HN 0.805 nan 8.230 nan 0.000 0.424 162 L N 3.115 124.322 121.223 -0.026 0.000 2.453 162 L HA 0.429 4.769 4.340 -0.000 0.000 0.272 162 L C -0.601 176.153 176.870 -0.194 0.000 1.182 162 L CA -0.165 54.475 54.840 -0.332 0.000 0.858 162 L CB 0.598 42.488 42.059 -0.281 0.000 1.120 162 L HN 0.475 nan 8.230 nan 0.000 0.474 163 L N 2.449 123.549 121.223 -0.206 0.000 2.440 163 L HA 0.449 4.789 4.340 -0.000 0.000 0.262 163 L C 0.543 177.346 176.870 -0.112 0.000 1.072 163 L CA -0.929 53.831 54.840 -0.134 0.000 0.798 163 L CB 0.695 42.683 42.059 -0.118 0.000 1.307 163 L HN 0.685 nan 8.230 nan 0.000 0.475 164 E N 0.199 120.347 120.200 -0.087 0.000 2.404 164 E HA 0.159 4.509 4.350 -0.000 0.000 0.261 164 E C 0.640 177.204 176.600 -0.059 0.000 1.074 164 E CA 0.494 56.857 56.400 -0.063 0.000 0.917 164 E CB 0.255 29.924 29.700 -0.053 0.000 0.965 164 E HN 0.816 nan 8.360 nan 0.000 0.433 165 G N 1.964 110.737 108.800 -0.045 0.000 2.283 165 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.280 165 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.280 165 G C 0.688 175.562 174.900 -0.044 0.000 1.029 165 G CA 0.629 45.707 45.100 -0.037 0.000 0.840 165 G HN 1.129 nan 8.290 nan 0.000 0.505 166 G N -1.669 107.093 108.800 -0.064 0.000 2.804 166 G HA2 0.492 4.451 3.960 -0.000 0.000 0.230 166 G HA3 0.492 4.451 3.960 -0.000 0.000 0.230 166 G C 1.338 176.175 174.900 -0.105 0.000 1.386 166 G CA 0.975 46.025 45.100 -0.083 0.000 0.875 166 G HN 2.789 nan 8.290 nan 0.000 0.557 167 G N -1.923 106.815 108.800 -0.103 0.000 2.705 167 G HA2 0.371 4.330 3.960 -0.000 0.000 0.686 167 G HA3 0.371 4.330 3.960 -0.000 0.000 0.686 167 G C -0.571 174.224 174.900 -0.175 0.000 1.285 167 G CA 0.678 45.749 45.100 -0.048 0.000 0.800 167 G HN 1.838 nan 8.290 nan 0.000 0.611 168 H N -0.838 118.275 119.070 0.073 0.000 2.710 168 H HA 0.720 5.276 4.556 -0.000 0.000 0.361 168 H C -0.897 174.546 175.328 0.192 0.000 1.175 168 H CA -0.439 55.672 56.048 0.105 0.000 1.206 168 H CB 1.876 31.687 29.762 0.081 0.000 1.750 168 H HN 0.715 nan 8.280 nan 0.000 0.553 169 Y N 1.718 122.117 120.300 0.165 0.000 2.327 169 Y HA 0.367 4.917 4.550 -0.000 0.000 0.325 169 Y C -1.059 174.946 175.900 0.175 0.000 0.999 169 Y CA -1.057 57.127 58.100 0.140 0.000 1.195 169 Y CB 0.547 39.060 38.460 0.088 0.000 1.132 169 Y HN 0.502 nan 8.280 nan 0.000 0.455 170 R N 3.864 124.356 120.500 -0.013 0.000 2.459 170 R HA 0.577 4.917 4.340 -0.000 0.000 0.281 170 R C -1.005 175.135 176.300 -0.266 0.000 1.050 170 R CA -0.388 55.660 56.100 -0.086 0.000 1.055 170 R CB 1.458 31.745 30.300 -0.022 0.000 1.045 170 R HN 0.751 nan 8.270 nan 0.000 0.495 171 C N 1.850 121.021 119.300 -0.214 0.000 2.686 171 C HA 0.372 4.832 4.460 -0.000 0.000 0.318 171 C C -1.381 173.532 174.990 -0.128 0.000 1.160 171 C CA -0.655 58.155 59.018 -0.346 0.000 1.396 171 C CB 1.591 29.001 27.740 -0.549 0.000 1.924 171 C HN 0.698 nan 8.230 nan 0.000 0.471 172 D N 3.861 124.230 120.400 -0.052 0.000 2.233 172 D HA 0.444 5.084 4.640 -0.000 0.000 0.240 172 D C -0.705 175.725 176.300 0.218 0.000 1.074 172 D CA 0.063 54.083 54.000 0.033 0.000 0.838 172 D CB 1.033 41.833 40.800 -0.002 0.000 1.124 172 D HN 0.344 nan 8.370 nan 0.000 0.475 173 F N 1.521 121.376 119.950 -0.159 0.000 2.404 173 F HA 0.350 4.877 4.527 -0.000 0.000 0.339 173 F C 0.921 176.642 175.800 -0.130 0.000 1.105 173 F CA -0.654 57.243 58.000 -0.171 0.000 1.087 173 F CB 1.116 39.982 39.000 -0.223 0.000 1.143 173 F HN -0.060 nan 8.300 nan 0.000 0.491 174 K N 2.392 122.773 120.400 -0.033 0.000 2.675 174 K HA 0.355 4.675 4.320 -0.000 0.000 0.224 174 K C -0.948 175.556 176.600 -0.160 0.000 1.003 174 K CA -0.341 55.907 56.287 -0.065 0.000 1.034 174 K CB 1.557 34.028 32.500 -0.048 0.000 1.218 174 K HN 0.546 nan 8.250 nan 0.000 0.507 175 T N 1.074 115.493 114.554 -0.225 0.000 2.895 175 T HA 0.403 4.753 4.350 -0.000 0.000 0.283 175 T C -0.230 174.165 174.700 -0.510 0.000 1.014 175 T CA -0.402 61.457 62.100 -0.401 0.000 1.037 175 T CB 1.607 70.119 68.868 -0.593 0.000 1.006 175 T HN 0.237 nan 8.240 nan 0.000 0.468 176 T N 2.821 117.084 114.554 -0.484 0.000 2.841 176 T HA 0.499 4.849 4.350 -0.000 0.000 0.285 176 T C -1.260 173.235 174.700 -0.342 0.000 0.991 176 T CA -0.540 61.327 62.100 -0.389 0.000 0.966 176 T CB 0.420 69.188 68.868 -0.167 0.000 0.962 176 T HN 0.382 nan 8.240 nan 0.000 0.438 177 Y N 1.820 122.166 120.300 0.076 0.000 2.342 177 Y HA 0.579 5.129 4.550 -0.000 0.000 0.334 177 Y C 0.687 176.697 175.900 0.183 0.000 1.067 177 Y CA -1.073 57.167 58.100 0.233 0.000 1.128 177 Y CB 1.318 39.879 38.460 0.167 0.000 1.200 177 Y HN 0.341 nan 8.280 nan 0.000 0.464 178 K N 2.205 122.885 120.400 0.467 0.000 2.640 178 K HA 0.679 4.998 4.320 -0.000 0.000 0.245 178 K C -0.985 175.798 176.600 0.305 0.000 0.962 178 K CA -0.729 55.749 56.287 0.319 0.000 0.896 178 K CB 1.898 34.505 32.500 0.178 0.000 1.147 178 K HN 0.754 nan 8.250 nan 0.000 0.445 179 A N 2.621 125.569 122.820 0.214 0.000 2.440 179 A HA 0.136 4.456 4.320 -0.000 0.000 0.251 179 A C 0.873 178.436 177.584 -0.036 0.000 1.089 179 A CA -0.230 51.767 52.037 -0.066 0.000 0.779 179 A CB 0.347 19.054 19.000 -0.489 0.000 1.022 179 A HN 0.623 nan 8.150 nan 0.000 0.492 180 K N 0.862 121.220 120.400 -0.070 0.000 2.442 180 K HA -0.058 4.261 4.320 -0.000 0.000 0.198 180 K C 0.471 177.030 176.600 -0.068 0.000 1.042 180 K CA 1.226 57.477 56.287 -0.062 0.000 0.958 180 K CB -0.337 32.114 32.500 -0.083 0.000 0.766 180 K HN 0.856 nan 8.250 nan 0.000 0.474 181 K N -1.627 118.714 120.400 -0.099 0.000 2.469 181 K HA 0.372 4.692 4.320 -0.000 0.000 0.268 181 K C -0.632 175.911 176.600 -0.096 0.000 1.027 181 K CA -0.915 55.322 56.287 -0.084 0.000 0.893 181 K CB 1.368 33.818 32.500 -0.084 0.000 1.460 181 K HN -0.334 nan 8.250 nan 0.000 0.449 182 V N 2.048 121.921 119.914 -0.069 0.000 2.470 182 V HA 0.258 4.378 4.120 -0.000 0.000 0.276 182 V C 0.037 176.078 176.094 -0.089 0.000 1.040 182 V CA -0.281 61.983 62.300 -0.060 0.000 1.008 182 V CB 0.561 32.364 31.823 -0.032 0.000 0.990 182 V HN 0.584 nan 8.190 nan 0.000 0.477 183 V N 2.711 122.559 119.914 -0.110 0.000 3.102 183 V HA 0.581 4.701 4.120 -0.000 0.000 0.312 183 V C -0.415 175.641 176.094 -0.063 0.000 1.135 183 V CA -1.229 60.988 62.300 -0.138 0.000 1.022 183 V CB 1.976 33.613 31.823 -0.311 0.000 1.056 183 V HN 0.762 nan 8.190 nan 0.000 0.436 184 Q N 2.127 121.892 119.800 -0.058 0.000 2.247 184 Q HA 0.337 4.677 4.340 -0.000 0.000 0.288 184 Q C -0.774 175.242 176.000 0.027 0.000 1.079 184 Q CA 0.240 56.031 55.803 -0.019 0.000 0.932 184 Q CB 0.522 29.241 28.738 -0.033 0.000 1.133 184 Q HN 0.588 nan 8.270 nan 0.000 0.377 185 L N 6.008 127.258 121.223 0.047 0.000 2.349 185 L HA 0.404 4.744 4.340 -0.000 0.000 0.275 185 L C -1.711 175.171 176.870 0.020 0.000 1.115 185 L CA -1.807 53.067 54.840 0.057 0.000 0.820 185 L CB 0.302 42.376 42.059 0.025 0.000 1.135 185 L HN 0.479 nan 8.230 nan 0.000 0.445 186 P HA 0.323 nan 4.420 nan 0.000 0.284 186 P C -1.338 176.005 177.300 0.072 0.000 1.287 186 P CA -0.673 62.443 63.100 0.026 0.000 0.824 186 P CB 1.218 32.928 31.700 0.015 0.000 1.180 187 D N -1.217 119.242 120.400 0.099 0.000 2.387 187 D HA 0.179 4.819 4.640 -0.000 0.000 0.251 187 D C -0.317 176.113 176.300 0.217 0.000 1.141 187 D CA -0.111 53.970 54.000 0.135 0.000 0.987 187 D CB -0.142 40.726 40.800 0.113 0.000 1.116 187 D HN 0.276 nan 8.370 nan 0.000 0.491 188 Y N 2.151 122.477 120.300 0.044 0.000 2.895 188 Y HA 0.036 4.586 4.550 -0.000 0.000 0.334 188 Y C 0.617 176.454 175.900 -0.105 0.000 1.261 188 Y CA 0.999 59.065 58.100 -0.055 0.000 1.560 188 Y CB -0.033 38.370 38.460 -0.094 0.000 1.253 188 Y HN 0.400 nan 8.280 nan 0.000 0.582 189 H N 3.331 122.004 119.070 -0.663 0.000 2.902 189 H HA 0.437 4.993 4.556 -0.000 0.000 0.297 189 H C -1.977 172.692 175.328 -1.098 0.000 1.406 189 H CA -1.204 54.438 56.048 -0.676 0.000 1.134 189 H CB 0.615 30.242 29.762 -0.225 0.000 1.833 189 H HN 0.483 nan 8.280 nan 0.000 0.527 190 F N -0.722 119.042 119.950 -0.310 0.000 2.631 190 F HA 0.654 5.181 4.527 -0.000 0.000 0.328 190 F C -0.415 175.116 175.800 -0.449 0.000 1.067 190 F CA -1.126 56.602 58.000 -0.452 0.000 0.969 190 F CB 2.134 40.850 39.000 -0.473 0.000 1.332 190 F HN 0.321 nan 8.300 nan 0.000 0.490 191 V N 1.284 121.123 119.914 -0.126 0.000 2.577 191 V HA 0.252 4.372 4.120 -0.000 0.000 0.294 191 V C -1.295 174.715 176.094 -0.140 0.000 1.052 191 V CA -0.887 61.293 62.300 -0.200 0.000 0.891 191 V CB 1.513 33.159 31.823 -0.296 0.000 1.017 191 V HN 0.612 nan 8.190 nan 0.000 0.436 192 D N 3.647 124.022 120.400 -0.042 0.000 2.350 192 D HA 0.355 4.994 4.640 -0.000 0.000 0.249 192 D C -0.150 176.032 176.300 -0.196 0.000 1.119 192 D CA 0.291 54.271 54.000 -0.033 0.000 0.886 192 D CB 0.685 41.478 40.800 -0.012 0.000 1.195 192 D HN 0.472 nan 8.370 nan 0.000 0.437 193 H N 1.501 120.549 119.070 -0.037 0.000 2.679 193 H HA 0.555 5.111 4.556 -0.000 0.000 0.367 193 H C -0.362 174.953 175.328 -0.022 0.000 1.162 193 H CA -0.638 55.391 56.048 -0.033 0.000 1.181 193 H CB 2.251 31.983 29.762 -0.051 0.000 1.693 193 H HN 0.238 nan 8.280 nan 0.000 0.538 194 R N 2.430 123.031 120.500 0.168 0.000 2.605 194 R HA 0.338 4.678 4.340 -0.000 0.000 0.291 194 R C -1.783 174.628 176.300 0.185 0.000 1.226 194 R CA -0.304 55.877 56.100 0.136 0.000 0.981 194 R CB 0.824 31.172 30.300 0.080 0.000 1.215 194 R HN 0.615 nan 8.270 nan 0.000 0.428 195 I N 3.267 123.946 120.570 0.181 0.000 2.406 195 I HA 0.472 4.642 4.170 -0.000 0.000 0.290 195 I C -1.095 175.164 176.117 0.236 0.000 0.999 195 I CA -0.363 61.062 61.300 0.207 0.000 1.124 195 I CB 1.366 39.471 38.000 0.176 0.000 1.289 195 I HN 0.710 nan 8.210 nan 0.000 0.441 196 E N 7.304 127.636 120.200 0.219 0.000 2.340 196 E HA 0.442 4.792 4.350 -0.000 0.000 0.273 196 E C -1.161 175.526 176.600 0.146 0.000 0.891 196 E CA -0.838 55.673 56.400 0.184 0.000 0.757 196 E CB 3.031 32.811 29.700 0.133 0.000 1.231 196 E HN 0.517 nan 8.360 nan 0.000 0.439 197 I N 3.533 124.192 120.570 0.147 0.000 2.322 197 I HA 0.052 4.222 4.170 -0.000 0.000 0.292 197 I C 1.217 177.352 176.117 0.030 0.000 1.060 197 I CA -0.367 61.005 61.300 0.121 0.000 1.309 197 I CB 0.488 38.605 38.000 0.196 0.000 1.415 197 I HN 0.341 nan 8.210 nan 0.000 0.492 198 K N 3.912 124.246 120.400 -0.109 0.000 2.097 198 K HA -0.000 4.319 4.320 -0.000 0.000 0.205 198 K C 0.712 177.248 176.600 -0.107 0.000 1.050 198 K CA 0.715 56.892 56.287 -0.183 0.000 0.938 198 K CB -0.108 32.130 32.500 -0.436 0.000 0.718 198 K HN 0.766 nan 8.250 nan 0.000 0.442 199 S N -0.702 114.949 115.700 -0.083 0.000 2.655 199 S HA 0.556 5.026 4.470 -0.000 0.000 0.266 199 S C -1.172 173.358 174.600 -0.116 0.000 1.149 199 S CA -0.903 57.206 58.200 -0.151 0.000 0.818 199 S CB 1.786 64.881 63.200 -0.174 0.000 1.130 199 S HN 0.542 nan 8.310 nan 0.000 0.476 200 H N -1.748 117.177 119.070 -0.242 0.000 2.901 200 H HA 0.602 5.158 4.556 -0.000 0.000 0.267 200 H C -1.944 173.155 175.328 -0.382 0.000 1.434 200 H CA -0.516 55.319 56.048 -0.355 0.000 1.215 200 H CB -0.442 28.978 29.762 -0.569 0.000 1.825 200 H HN 0.769 nan 8.280 nan 0.000 0.470 201 D N -0.329 119.930 120.400 -0.234 0.000 2.387 201 D HA 0.256 4.896 4.640 -0.000 0.000 0.255 201 D C 0.771 176.969 176.300 -0.172 0.000 1.081 201 D CA -0.963 52.910 54.000 -0.210 0.000 0.994 201 D CB 1.073 41.791 40.800 -0.137 0.000 1.127 201 D HN 0.472 nan 8.370 nan 0.000 0.513 202 K N 0.363 120.680 120.400 -0.137 0.000 2.137 202 K HA -0.208 4.112 4.320 -0.000 0.000 0.216 202 K C 0.805 177.366 176.600 -0.064 0.000 1.052 202 K CA 2.136 58.370 56.287 -0.089 0.000 0.939 202 K CB -0.606 31.858 32.500 -0.061 0.000 0.724 202 K HN 0.794 nan 8.250 nan 0.000 0.465 203 D N -2.513 117.860 120.400 -0.044 0.000 2.469 203 D HA 0.005 4.645 4.640 -0.000 0.000 0.215 203 D C -0.302 176.105 176.300 0.178 0.000 1.154 203 D CA -0.482 53.556 54.000 0.063 0.000 0.832 203 D CB -0.008 40.806 40.800 0.022 0.000 1.008 203 D HN 0.227 nan 8.370 nan 0.000 0.506 204 Y N 0.375 120.607 120.300 -0.115 0.000 4.366 204 Y HA -0.262 4.288 4.550 -0.000 0.000 0.236 204 Y C 1.023 176.819 175.900 -0.173 0.000 1.142 204 Y CA 0.231 58.180 58.100 -0.251 0.000 2.024 204 Y CB -3.111 35.070 38.460 -0.464 0.000 1.621 204 Y HN 0.114 nan 8.280 nan 0.000 0.694 205 N N 0.243 118.945 118.700 0.004 0.000 2.309 205 N HA -0.100 4.640 4.740 -0.000 0.000 0.182 205 N C -0.067 175.444 175.510 0.003 0.000 1.018 205 N CA 1.141 54.205 53.050 0.024 0.000 0.876 205 N CB -0.043 38.449 38.487 0.008 0.000 0.972 205 N HN 0.429 nan 8.380 nan 0.000 0.434 206 N N -0.285 118.384 118.700 -0.051 0.000 2.346 206 N HA 0.446 5.185 4.740 -0.000 0.000 0.289 206 N C -1.732 173.710 175.510 -0.112 0.000 1.027 206 N CA -0.418 52.594 53.050 -0.064 0.000 0.864 206 N CB 2.858 41.310 38.487 -0.058 0.000 1.370 206 N HN -0.240 nan 8.380 nan 0.000 0.481 207 V N 1.615 121.462 119.914 -0.112 0.000 2.841 207 V HA 0.474 4.594 4.120 -0.000 0.000 0.310 207 V C -0.887 175.177 176.094 -0.050 0.000 1.090 207 V CA -0.833 61.396 62.300 -0.120 0.000 0.930 207 V CB 2.174 33.814 31.823 -0.305 0.000 1.014 207 V HN 0.679 nan 8.190 nan 0.000 0.425 208 N N 3.078 121.762 118.700 -0.026 0.000 2.392 208 N HA 0.678 5.418 4.740 -0.000 0.000 0.283 208 N C -1.368 174.152 175.510 0.017 0.000 1.003 208 N CA -0.327 52.721 53.050 -0.003 0.000 0.892 208 N CB 1.601 40.067 38.487 -0.035 0.000 1.193 208 N HN 0.636 nan 8.380 nan 0.000 0.487 209 L N 3.368 124.656 121.223 0.108 0.000 2.381 209 L HA 0.567 4.907 4.340 -0.000 0.000 0.268 209 L C -1.261 175.825 176.870 0.360 0.000 0.997 209 L CA -0.453 54.492 54.840 0.175 0.000 0.818 209 L CB 1.555 43.744 42.059 0.217 0.000 1.310 209 L HN 0.744 nan 8.230 nan 0.000 0.416 210 H N 2.827 121.960 119.070 0.105 0.000 2.690 210 H HA 0.575 5.131 4.556 -0.000 0.000 0.368 210 H C -1.367 174.030 175.328 0.116 0.000 1.150 210 H CA -0.943 55.156 56.048 0.084 0.000 1.174 210 H CB 2.554 32.361 29.762 0.075 0.000 1.684 210 H HN 0.565 nan 8.280 nan 0.000 0.538 211 E N 1.632 121.959 120.200 0.212 0.000 2.331 211 E HA 0.154 4.504 4.350 -0.000 0.000 0.275 211 E C -1.801 174.927 176.600 0.214 0.000 0.895 211 E CA -0.736 55.788 56.400 0.207 0.000 0.753 211 E CB 2.557 32.364 29.700 0.178 0.000 1.216 211 E HN 0.578 nan 8.360 nan 0.000 0.434 212 H N 1.580 120.723 119.070 0.122 0.000 2.679 212 H HA 0.776 5.331 4.556 -0.000 0.000 0.360 212 H C -1.958 173.403 175.328 0.056 0.000 1.105 212 H CA -0.280 55.818 56.048 0.083 0.000 1.196 212 H CB 1.688 31.494 29.762 0.075 0.000 1.636 212 H HN 0.585 nan 8.280 nan 0.000 0.531 213 A N 3.977 127.063 122.820 0.443 0.000 2.520 213 A HA 0.572 4.892 4.320 -0.000 0.000 0.298 213 A C -1.295 176.304 177.584 0.025 0.000 1.051 213 A CA -0.690 51.353 52.037 0.011 0.000 0.690 213 A CB 1.727 20.610 19.000 -0.194 0.000 1.281 213 A HN 0.710 nan 8.150 nan 0.000 0.402 214 E N 0.991 121.120 120.200 -0.119 0.000 2.321 214 E HA 0.646 4.996 4.350 -0.000 0.000 0.278 214 E C -0.714 175.812 176.600 -0.124 0.000 0.902 214 E CA -0.631 55.726 56.400 -0.072 0.000 0.758 214 E CB 2.057 31.758 29.700 0.003 0.000 1.213 214 E HN 1.148 nan 8.360 nan 0.000 0.426 215 A N 3.587 126.262 122.820 -0.243 0.000 2.282 215 A HA 0.779 5.099 4.320 -0.000 0.000 0.319 215 A C -0.668 176.884 177.584 -0.054 0.000 1.121 215 A CA -0.219 51.628 52.037 -0.316 0.000 0.836 215 A CB 0.681 19.127 19.000 -0.923 0.000 1.146 215 A HN 0.807 nan 8.150 nan 0.000 0.494 216 H N -1.538 117.535 119.070 0.005 0.000 3.001 216 H HA 0.700 5.255 4.556 -0.000 0.000 0.266 216 H C -0.378 175.111 175.328 0.269 0.000 1.532 216 H CA -0.039 56.059 56.048 0.084 0.000 1.187 216 H CB 0.415 30.204 29.762 0.045 0.000 1.881 216 H HN 0.836 nan 8.280 nan 0.000 0.643 217 S N -0.329 115.594 115.700 0.371 0.000 4.094 217 S HA 0.632 5.102 4.470 -0.000 0.000 0.236 217 S C 0.733 175.626 174.600 0.488 0.000 1.056 217 S CA -0.305 58.178 58.200 0.472 0.000 1.564 217 S CB 0.729 64.109 63.200 0.298 0.000 1.097 217 S HN 0.947 nan 8.310 nan 0.000 0.734 218 G N -0.123 108.900 108.800 0.371 0.000 2.621 218 G HA2 0.625 4.585 3.960 -0.000 0.000 0.271 218 G HA3 0.625 4.585 3.960 -0.000 0.000 0.271 218 G C -0.984 173.972 174.900 0.093 0.000 1.236 218 G CA -0.221 45.001 45.100 0.203 0.000 0.958 218 G HN 0.843 nan 8.290 nan 0.000 0.512 219 L N 0.000 121.240 121.223 0.028 0.000 2.949 219 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 219 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 219 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 219 L HN 0.000 nan 8.230 nan 0.000 0.502