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 2ara_1_A DATA FIRST_RESID 19 DATA SEQUENCE LVAGLTPIEA NGYLDFFIDR PLGMKGYILN LTIRGQGVVK NQGREFVCRP DATA SEQUENCE GDILLFPPGE IHHYGRHPEA REWYHQWVYF RPRAYWHEWL NWPSIFANTG DATA SEQUENCE FFRPDEAHQP HFSDLFGQII NAGQGEGRYS ELLAINLLEQ LLLRRMEAI 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 19 L HA 0.000 nan 4.340 nan 0.000 0.249 19 L C 0.000 176.953 176.870 0.139 0.000 1.165 19 L CA 0.000 54.935 54.840 0.159 0.000 0.813 19 L CB 0.000 42.107 42.059 0.079 0.000 0.961 20 V N 2.537 122.567 119.914 0.194 0.000 2.668 20 V HA 1.005 5.116 4.120 -0.015 0.000 0.304 20 V C -0.944 175.173 176.094 0.038 0.000 1.071 20 V CA 0.326 62.718 62.300 0.153 0.000 0.894 20 V CB 1.840 33.836 31.823 0.288 0.000 1.008 20 V HN 1.033 nan 8.190 nan 0.000 0.425 21 A N 4.187 126.834 122.820 -0.288 0.000 2.593 21 A HA 1.098 5.409 4.320 -0.015 0.000 0.290 21 A C -0.082 176.890 177.584 -1.020 0.000 1.126 21 A CA -0.202 51.360 52.037 -0.792 0.000 0.695 21 A CB 1.745 20.498 19.000 -0.412 0.000 1.290 21 A HN 2.332 nan 8.150 nan 0.000 0.414 22 G N -1.477 106.455 108.800 -1.447 0.000 2.441 22 G HA2 0.642 4.593 3.960 -0.015 0.000 0.294 22 G HA3 0.642 4.593 3.960 -0.015 0.000 0.294 22 G C -1.927 172.540 174.900 -0.721 0.000 1.393 22 G CA 0.081 44.673 45.100 -0.847 0.000 0.796 22 G HN 2.072 nan 8.290 nan 0.000 0.494 23 L N -1.166 119.913 121.223 -0.240 0.000 2.362 23 L HA 0.934 5.265 4.340 -0.015 0.000 0.275 23 L C -0.547 176.261 176.870 -0.102 0.000 0.998 23 L CA -0.480 54.287 54.840 -0.123 0.000 0.820 23 L CB 2.334 44.345 42.059 -0.080 0.000 1.270 23 L HN 0.417 nan 8.230 nan 0.000 0.415 24 T N 5.193 119.564 114.554 -0.305 0.000 2.809 24 T HA 0.506 4.847 4.350 -0.015 0.000 0.296 24 T C -2.724 171.579 174.700 -0.662 0.000 1.015 24 T CA -0.825 60.989 62.100 -0.476 0.000 0.954 24 T CB 1.373 69.890 68.868 -0.585 0.000 0.950 24 T HN 0.580 nan 8.240 nan 0.000 0.450 25 P HA 0.379 nan 4.420 nan 0.000 0.234 25 P C -0.380 176.516 177.300 -0.674 0.000 1.799 25 P CA -0.440 61.924 63.100 -1.226 0.000 1.118 25 P CB -0.161 30.698 31.700 -1.400 0.000 1.827 26 I N 2.623 123.010 120.570 -0.305 0.000 2.517 26 I HA 0.110 4.271 4.170 -0.015 0.000 0.285 26 I C 1.008 177.203 176.117 0.129 0.000 1.106 26 I CA 0.461 61.723 61.300 -0.064 0.000 1.402 26 I CB 0.437 38.480 38.000 0.072 0.000 1.399 26 I HN 0.141 nan 8.210 nan 0.000 0.535 27 E N 5.433 125.692 120.200 0.097 0.000 2.210 27 E HA 0.461 4.802 4.350 -0.015 0.000 0.266 27 E C -0.597 176.076 176.600 0.122 0.000 0.883 27 E CA -0.959 55.543 56.400 0.169 0.000 0.761 27 E CB 2.192 31.998 29.700 0.176 0.000 1.156 27 E HN 0.673 nan 8.360 nan 0.000 0.412 28 A N 3.407 126.303 122.820 0.126 0.000 2.561 28 A HA -0.025 4.286 4.320 -0.015 0.000 0.251 28 A C 0.508 178.151 177.584 0.097 0.000 1.062 28 A CA 0.799 52.899 52.037 0.105 0.000 0.761 28 A CB -0.690 18.369 19.000 0.098 0.000 0.986 28 A HN 1.030 nan 8.150 nan 0.000 0.510 29 N N 0.241 118.999 118.700 0.096 0.000 2.909 29 N HA -0.203 4.528 4.740 -0.015 0.000 0.242 29 N C 0.741 176.315 175.510 0.105 0.000 0.975 29 N CA 0.738 53.845 53.050 0.096 0.000 0.921 29 N CB -1.352 37.185 38.487 0.082 0.000 1.112 29 N HN 0.980 nan 8.380 nan 0.000 0.581 30 G N -0.496 108.371 108.800 0.111 0.000 2.531 30 G HA2 0.252 4.203 3.960 -0.015 0.000 0.253 30 G HA3 0.252 4.203 3.960 -0.015 0.000 0.253 30 G C 0.385 175.396 174.900 0.185 0.000 1.439 30 G CA 0.235 45.416 45.100 0.135 0.000 1.056 30 G HN 0.124 nan 8.290 nan 0.000 0.555 31 Y N 0.539 120.872 120.300 0.055 0.000 2.387 31 Y HA -0.001 4.540 4.550 -0.015 0.000 0.234 31 Y C 1.684 177.658 175.900 0.122 0.000 1.007 31 Y CA 1.073 59.222 58.100 0.081 0.000 1.012 31 Y CB -1.042 37.447 38.460 0.047 0.000 1.017 31 Y HN 0.164 nan 8.280 nan 0.000 0.486 32 L N 2.103 123.103 121.223 -0.371 0.000 2.415 32 L HA 0.229 4.559 4.340 -0.015 0.000 0.269 32 L C -0.324 176.244 176.870 -0.503 0.000 1.244 32 L CA 0.689 55.180 54.840 -0.582 0.000 1.113 32 L CB -0.690 40.927 42.059 -0.736 0.000 1.352 32 L HN 0.306 nan 8.230 nan 0.000 0.433 33 D N 1.322 121.576 120.400 -0.244 0.000 2.538 33 D HA 0.142 4.773 4.640 -0.015 0.000 0.231 33 D C 0.129 176.405 176.300 -0.040 0.000 1.229 33 D CA -0.458 53.472 54.000 -0.117 0.000 0.828 33 D CB 0.191 41.011 40.800 0.033 0.000 1.035 33 D HN 0.285 nan 8.370 nan 0.000 0.495 34 F N -1.052 118.894 119.950 -0.008 0.000 2.380 34 F HA 0.609 5.127 4.527 -0.014 0.000 0.319 34 F C -0.317 175.523 175.800 0.067 0.000 1.113 34 F CA -1.444 56.591 58.000 0.059 0.000 1.056 34 F CB 0.305 39.314 39.000 0.015 0.000 1.289 34 F HN -0.305 nan 8.300 nan 0.000 0.515 35 F N 2.140 122.240 119.950 0.250 0.000 2.411 35 F HA 0.379 4.898 4.527 -0.012 0.000 0.350 35 F C 0.278 176.174 175.800 0.160 0.000 1.114 35 F CA -1.017 57.087 58.000 0.174 0.000 1.135 35 F CB 1.162 40.285 39.000 0.205 0.000 1.120 35 F HN 0.484 nan 8.300 nan 0.000 0.495 36 I N 1.389 122.035 120.570 0.127 0.000 2.588 36 I HA 0.287 4.448 4.170 -0.015 0.000 0.283 36 I C -0.460 175.644 176.117 -0.021 0.000 1.119 36 I CA 0.107 61.399 61.300 -0.014 0.000 1.419 36 I CB 0.779 38.621 38.000 -0.264 0.000 1.394 36 I HN 0.608 nan 8.210 nan 0.000 0.562 37 D N 4.582 124.953 120.400 -0.048 0.000 2.405 37 D HA 0.382 5.013 4.640 -0.015 0.000 0.264 37 D C -0.881 175.341 176.300 -0.131 0.000 1.240 37 D CA -0.592 53.330 54.000 -0.129 0.000 0.893 37 D CB 0.510 41.186 40.800 -0.207 0.000 1.198 37 D HN 0.526 nan 8.370 nan 0.000 0.514 38 R N 3.241 123.683 120.500 -0.096 0.000 2.575 38 R HA 0.294 4.625 4.340 -0.015 0.000 0.281 38 R C -1.641 174.647 176.300 -0.020 0.000 1.272 38 R CA -1.723 54.321 56.100 -0.093 0.000 1.417 38 R CB 1.007 31.201 30.300 -0.176 0.000 1.121 38 R HN 0.318 nan 8.270 nan 0.000 0.583 39 P HA -0.129 nan 4.420 nan 0.000 0.228 39 P C 0.095 177.400 177.300 0.009 0.000 1.151 39 P CA 1.108 64.198 63.100 -0.017 0.000 0.770 39 P CB 0.414 32.076 31.700 -0.064 0.000 0.786 40 L N -2.067 119.153 121.223 -0.005 0.000 3.122 40 L HA 0.411 4.741 4.340 -0.015 0.000 0.274 40 L C 1.218 178.091 176.870 0.004 0.000 1.222 40 L CA -0.105 54.734 54.840 -0.002 0.000 1.028 40 L CB -0.060 41.984 42.059 -0.025 0.000 1.386 40 L HN 0.020 nan 8.230 nan 0.000 0.578 41 G N 1.216 110.031 108.800 0.025 0.000 2.641 41 G HA2 -0.266 3.685 3.960 -0.015 0.000 0.254 41 G HA3 -0.266 3.685 3.960 -0.015 0.000 0.254 41 G C -0.600 174.214 174.900 -0.145 0.000 1.315 41 G CA 0.040 45.134 45.100 -0.011 0.000 0.907 41 G HN 0.087 nan 8.290 nan 0.000 0.572 42 M N -1.089 118.439 119.600 -0.120 0.000 2.667 42 M HA 0.706 5.177 4.480 -0.015 0.000 0.286 42 M C 1.284 177.597 176.300 0.021 0.000 1.270 42 M CA 0.027 55.292 55.300 -0.059 0.000 0.826 42 M CB 1.696 34.272 32.600 -0.041 0.000 1.743 42 M HN 1.133 nan 8.290 nan 0.000 0.460 43 K N 0.393 120.834 120.400 0.068 0.000 2.439 43 K HA 0.430 4.741 4.320 -0.015 0.000 0.197 43 K C 0.634 177.247 176.600 0.023 0.000 1.041 43 K CA 1.210 57.526 56.287 0.047 0.000 0.970 43 K CB -0.845 31.696 32.500 0.069 0.000 0.773 43 K HN 0.851 nan 8.250 nan 0.000 0.479 44 G N -1.239 107.612 108.800 0.085 0.000 2.498 44 G HA2 0.541 4.491 3.960 -0.015 0.000 0.312 44 G HA3 0.541 4.491 3.960 -0.015 0.000 0.312 44 G C -1.108 173.571 174.900 -0.367 0.000 1.230 44 G CA -0.693 44.220 45.100 -0.311 0.000 0.968 44 G HN 0.229 nan 8.290 nan 0.000 0.481 45 Y N -0.013 119.856 120.300 -0.718 0.000 2.346 45 Y HA 0.437 4.978 4.550 -0.014 0.000 0.330 45 Y C 0.718 176.366 175.900 -0.420 0.000 1.178 45 Y CA 0.076 57.769 58.100 -0.678 0.000 1.331 45 Y CB 1.276 38.937 38.460 -1.332 0.000 1.253 45 Y HN 0.064 nan 8.280 nan 0.000 0.529 46 I N 5.150 125.880 120.570 0.267 0.000 2.468 46 I HA 0.213 4.374 4.170 -0.015 0.000 0.284 46 I C -1.137 175.348 176.117 0.614 0.000 1.038 46 I CA -0.532 61.091 61.300 0.538 0.000 1.083 46 I CB 1.339 39.684 38.000 0.574 0.000 1.223 46 I HN 0.462 nan 8.210 nan 0.000 0.443 47 L N 6.375 127.992 121.223 0.656 0.000 2.312 47 L HA 0.365 4.696 4.340 -0.015 0.000 0.281 47 L C -0.005 177.196 176.870 0.551 0.000 1.070 47 L CA -0.181 54.974 54.840 0.524 0.000 0.805 47 L CB 1.215 43.626 42.059 0.587 0.000 1.174 47 L HN 0.543 nan 8.230 nan 0.000 0.434 48 N N 2.845 121.765 118.700 0.368 0.000 2.399 48 N HA 0.519 5.250 4.740 -0.015 0.000 0.284 48 N C -1.619 173.908 175.510 0.028 0.000 1.025 48 N CA -0.653 52.556 53.050 0.264 0.000 0.885 48 N CB 1.358 40.027 38.487 0.303 0.000 1.339 48 N HN 0.349 nan 8.380 nan 0.000 0.487 49 L N 3.541 124.672 121.223 -0.153 0.000 2.342 49 L HA 0.553 4.884 4.340 -0.015 0.000 0.276 49 L C -0.709 176.133 176.870 -0.046 0.000 0.997 49 L CA -0.220 54.456 54.840 -0.274 0.000 0.838 49 L CB 1.118 42.688 42.059 -0.815 0.000 1.224 49 L HN 0.506 nan 8.230 nan 0.000 0.416 50 T N 6.285 120.898 114.554 0.098 0.000 2.901 50 T HA 0.291 4.632 4.350 -0.015 0.000 0.301 50 T C 1.511 176.283 174.700 0.121 0.000 1.012 50 T CA 0.432 62.678 62.100 0.245 0.000 1.135 50 T CB 0.482 69.613 68.868 0.439 0.000 0.936 50 T HN 0.687 nan 8.240 nan 0.000 0.539 51 I N -0.233 120.413 120.570 0.128 0.000 3.971 51 I HA 0.472 4.633 4.170 -0.015 0.000 0.303 51 I C 0.622 176.778 176.117 0.065 0.000 1.233 51 I CA -0.220 61.126 61.300 0.076 0.000 1.346 51 I CB 0.445 38.484 38.000 0.065 0.000 1.273 51 I HN 0.263 nan 8.210 nan 0.000 0.448 52 R N 1.264 121.823 120.500 0.099 0.000 2.771 52 R HA 0.597 4.928 4.340 -0.015 0.000 0.274 52 R C -0.244 176.143 176.300 0.145 0.000 0.987 52 R CA -0.098 56.013 56.100 0.019 0.000 0.908 52 R CB 2.046 32.208 30.300 -0.231 0.000 1.213 52 R HN 0.403 nan 8.270 nan 0.000 0.468 53 G N 1.349 110.202 108.800 0.089 0.000 2.806 53 G HA2 -0.282 3.669 3.960 -0.015 0.000 0.236 53 G HA3 -0.282 3.669 3.960 -0.015 0.000 0.236 53 G C -0.839 174.155 174.900 0.156 0.000 1.387 53 G CA -0.557 44.625 45.100 0.136 0.000 0.884 53 G HN 0.484 nan 8.290 nan 0.000 0.560 54 Q N -0.544 119.288 119.800 0.053 0.000 2.257 54 Q HA 0.607 4.938 4.340 -0.015 0.000 0.262 54 Q C 0.508 176.264 176.000 -0.406 0.000 0.997 54 Q CA -0.199 55.522 55.803 -0.137 0.000 0.873 54 Q CB 1.938 30.556 28.738 -0.201 0.000 1.312 54 Q HN 1.044 nan 8.270 nan 0.000 0.450 55 G N -0.244 108.020 108.800 -0.893 0.000 2.511 55 G HA2 0.521 4.472 3.960 -0.015 0.000 0.318 55 G HA3 0.521 4.472 3.960 -0.015 0.000 0.318 55 G C -1.585 172.809 174.900 -0.844 0.000 1.210 55 G CA -0.378 43.677 45.100 -1.741 0.000 0.969 55 G HN 0.379 nan 8.290 nan 0.000 0.484 56 V N 1.972 121.509 119.914 -0.630 0.000 2.380 56 V HA 0.349 4.460 4.120 -0.015 0.000 0.272 56 V C -0.421 175.687 176.094 0.023 0.000 1.011 56 V CA -0.574 61.630 62.300 -0.160 0.000 0.826 56 V CB 0.987 32.857 31.823 0.079 0.000 1.040 56 V HN 0.543 nan 8.190 nan 0.000 0.441 57 V N 7.417 127.412 119.914 0.136 0.000 2.415 57 V HA 0.321 4.432 4.120 -0.015 0.000 0.267 57 V C 0.583 176.940 176.094 0.439 0.000 1.042 57 V CA -0.121 62.432 62.300 0.421 0.000 1.000 57 V CB 0.165 32.351 31.823 0.605 0.000 1.015 57 V HN 0.733 nan 8.190 nan 0.000 0.478 58 K N 4.135 124.648 120.400 0.188 0.000 2.118 58 K HA 0.556 4.867 4.320 -0.015 0.000 0.254 58 K C -0.307 176.185 176.600 -0.180 0.000 0.961 58 K CA -0.819 55.452 56.287 -0.027 0.000 0.876 58 K CB 1.434 33.790 32.500 -0.241 0.000 1.077 58 K HN 0.660 nan 8.250 nan 0.000 0.440 59 N N 1.910 120.400 118.700 -0.350 0.000 2.718 59 N HA -0.031 4.700 4.740 -0.015 0.000 0.260 59 N C -1.621 173.724 175.510 -0.274 0.000 1.089 59 N CA -0.259 52.549 53.050 -0.403 0.000 1.021 59 N CB 1.177 39.127 38.487 -0.896 0.000 1.618 59 N HN 0.662 nan 8.380 nan 0.000 0.554 60 Q N 2.125 121.853 119.800 -0.120 0.000 2.407 60 Q HA -0.212 4.119 4.340 -0.015 0.000 0.367 60 Q C 1.114 177.083 176.000 -0.051 0.000 1.337 60 Q CA 1.635 57.398 55.803 -0.067 0.000 1.105 60 Q CB -1.308 27.394 28.738 -0.059 0.000 1.242 60 Q HN 1.082 nan 8.270 nan 0.000 0.311 61 G N 0.840 109.621 108.800 -0.032 0.000 2.284 61 G HA2 -0.424 3.527 3.960 -0.015 0.000 0.268 61 G HA3 -0.424 3.527 3.960 -0.015 0.000 0.268 61 G C 0.249 175.151 174.900 0.003 0.000 0.980 61 G CA 1.098 46.191 45.100 -0.013 0.000 0.631 61 G HN 0.512 nan 8.290 nan 0.000 0.548 62 R N 0.377 120.873 120.500 -0.006 0.000 2.546 62 R HA 0.689 5.020 4.340 -0.015 0.000 0.266 62 R C -0.150 176.221 176.300 0.118 0.000 1.086 62 R CA -0.236 55.913 56.100 0.082 0.000 1.160 62 R CB 0.697 31.090 30.300 0.155 0.000 1.138 62 R HN 0.392 nan 8.270 nan 0.000 0.567 63 E N 1.024 121.383 120.200 0.264 0.000 2.448 63 E HA 0.111 4.452 4.350 -0.015 0.000 0.288 63 E C -1.378 175.457 176.600 0.392 0.000 0.936 63 E CA -0.303 56.274 56.400 0.294 0.000 0.809 63 E CB 1.058 30.848 29.700 0.150 0.000 1.408 63 E HN 0.254 nan 8.360 nan 0.000 0.393 64 F N 3.279 123.432 119.950 0.337 0.000 2.234 64 F HA 0.665 5.182 4.527 -0.016 0.000 0.292 64 F C -0.176 175.666 175.800 0.069 0.000 1.187 64 F CA -0.472 57.583 58.000 0.091 0.000 1.128 64 F CB 0.681 39.633 39.000 -0.079 0.000 1.507 64 F HN 0.279 nan 8.300 nan 0.000 0.512 65 V N 1.678 120.941 119.914 -1.084 0.000 2.716 65 V HA 0.371 4.481 4.120 -0.015 0.000 0.284 65 V C -0.504 174.964 176.094 -1.043 0.000 1.129 65 V CA -0.967 60.877 62.300 -0.761 0.000 0.926 65 V CB 0.433 31.963 31.823 -0.489 0.000 1.051 65 V HN 1.029 nan 8.190 nan 0.000 0.458 66 C N 3.270 122.137 119.300 -0.722 0.000 2.595 66 C HA 0.955 5.406 4.460 -0.015 0.000 0.384 66 C C 0.404 175.230 174.990 -0.274 0.000 1.289 66 C CA -0.973 57.798 59.018 -0.413 0.000 2.372 66 C CB 0.438 28.110 27.740 -0.114 0.000 2.593 66 C HN 0.939 nan 8.230 nan 0.000 0.639 67 R N 0.359 120.795 120.500 -0.107 0.000 2.867 67 R HA 0.544 4.875 4.340 -0.015 0.000 0.268 67 R C -3.057 173.254 176.300 0.018 0.000 1.014 67 R CA -1.711 54.355 56.100 -0.057 0.000 0.946 67 R CB 1.004 31.271 30.300 -0.055 0.000 1.208 67 R HN 0.364 nan 8.270 nan 0.000 0.477 68 P HA 0.022 nan 4.420 nan 0.000 0.269 68 P C 0.504 177.805 177.300 0.003 0.000 1.209 68 P CA 0.951 64.076 63.100 0.042 0.000 0.776 68 P CB 0.508 32.227 31.700 0.032 0.000 0.876 69 G N 1.060 109.847 108.800 -0.021 0.000 2.175 69 G HA2 -0.167 3.784 3.960 -0.015 0.000 0.244 69 G HA3 -0.167 3.784 3.960 -0.015 0.000 0.244 69 G C -0.282 174.528 174.900 -0.149 0.000 0.982 69 G CA -0.370 44.685 45.100 -0.075 0.000 0.641 69 G HN 0.508 nan 8.290 nan 0.000 0.527 70 D N 0.696 121.034 120.400 -0.103 0.000 2.277 70 D HA 0.539 5.170 4.640 -0.015 0.000 0.249 70 D C 0.595 176.795 176.300 -0.166 0.000 1.134 70 D CA 0.112 54.011 54.000 -0.169 0.000 0.863 70 D CB 1.103 41.889 40.800 -0.023 0.000 1.143 70 D HN 0.310 nan 8.370 nan 0.000 0.458 71 I N 3.208 123.650 120.570 -0.213 0.000 2.355 71 I HA 0.207 4.368 4.170 -0.015 0.000 0.288 71 I C -0.686 175.447 176.117 0.027 0.000 0.999 71 I CA -0.803 60.465 61.300 -0.055 0.000 1.163 71 I CB 1.127 39.186 38.000 0.099 0.000 1.316 71 I HN 0.001 nan 8.210 nan 0.000 0.454 72 L N 6.829 128.065 121.223 0.021 0.000 2.334 72 L HA 0.496 4.827 4.340 -0.015 0.000 0.276 72 L C -0.517 176.250 176.870 -0.171 0.000 1.014 72 L CA -0.513 54.288 54.840 -0.065 0.000 0.815 72 L CB 1.673 43.689 42.059 -0.071 0.000 1.268 72 L HN 0.389 nan 8.230 nan 0.000 0.428 73 L N 2.809 123.815 121.223 -0.361 0.000 2.307 73 L HA 0.561 4.891 4.340 -0.015 0.000 0.284 73 L C -1.294 175.318 176.870 -0.431 0.000 1.023 73 L CA 0.241 54.858 54.840 -0.371 0.000 0.810 73 L CB 0.806 42.478 42.059 -0.645 0.000 1.231 73 L HN 0.326 nan 8.230 nan 0.000 0.423 74 F N 6.746 126.676 119.950 -0.032 0.000 2.451 74 F HA 0.448 4.966 4.527 -0.015 0.000 0.367 74 F C -1.975 173.740 175.800 -0.141 0.000 1.100 74 F CA -1.800 56.136 58.000 -0.106 0.000 1.171 74 F CB 0.696 39.568 39.000 -0.212 0.000 1.405 74 F HN 0.396 nan 8.300 nan 0.000 0.482 75 P HA 0.129 nan 4.420 nan 0.000 0.273 75 P C -2.694 174.331 177.300 -0.457 0.000 1.250 75 P CA -1.593 61.106 63.100 -0.668 0.000 0.793 75 P CB 0.171 31.648 31.700 -0.372 0.000 1.011 76 P HA 0.042 nan 4.420 nan 0.000 0.264 76 P C 1.042 178.268 177.300 -0.122 0.000 1.193 76 P CA 1.653 64.579 63.100 -0.290 0.000 0.763 76 P CB -0.384 31.136 31.700 -0.301 0.000 0.810 77 G N 1.835 110.625 108.800 -0.017 0.000 2.217 77 G HA2 -0.255 3.695 3.960 -0.015 0.000 0.246 77 G HA3 -0.255 3.695 3.960 -0.015 0.000 0.246 77 G C 0.314 175.262 174.900 0.080 0.000 0.990 77 G CA -0.050 45.060 45.100 0.018 0.000 0.627 77 G HN 0.582 nan 8.290 nan 0.000 0.522 78 E N 0.746 121.027 120.200 0.136 0.000 2.392 78 E HA 0.504 4.845 4.350 -0.015 0.000 0.264 78 E C 0.954 177.750 176.600 0.327 0.000 1.024 78 E CA -0.481 56.028 56.400 0.181 0.000 0.903 78 E CB 0.225 30.017 29.700 0.153 0.000 0.963 78 E HN 0.348 nan 8.360 nan 0.000 0.432 79 I N 4.783 125.495 120.570 0.236 0.000 2.556 79 I HA 0.003 4.164 4.170 -0.015 0.000 0.284 79 I C 0.257 176.585 176.117 0.351 0.000 1.114 79 I CA 0.273 61.722 61.300 0.248 0.000 1.418 79 I CB 0.301 38.383 38.000 0.136 0.000 1.394 79 I HN 0.432 nan 8.210 nan 0.000 0.552 80 H N 6.366 125.517 119.070 0.135 0.000 2.541 80 H HA 0.356 4.903 4.556 -0.016 0.000 0.316 80 H C -0.819 174.523 175.328 0.024 0.000 1.043 80 H CA -0.513 55.605 56.048 0.116 0.000 1.232 80 H CB 1.127 30.851 29.762 -0.063 0.000 1.406 80 H HN 0.608 nan 8.280 nan 0.000 0.469 81 H N 4.396 123.502 119.070 0.060 0.000 3.287 81 H HA 0.172 4.720 4.556 -0.013 0.000 0.329 81 H C -1.785 173.703 175.328 0.267 0.000 1.130 81 H CA -0.712 55.345 56.048 0.014 0.000 1.593 81 H CB 0.787 30.594 29.762 0.075 0.000 1.916 81 H HN 0.708 nan 8.280 nan 0.000 0.503 82 Y N 1.901 122.450 120.300 0.415 0.000 2.641 82 Y HA 0.674 5.217 4.550 -0.013 0.000 0.333 82 Y C -0.328 175.600 175.900 0.047 0.000 1.174 82 Y CA -0.374 57.882 58.100 0.261 0.000 1.057 82 Y CB 0.877 39.484 38.460 0.245 0.000 1.322 82 Y HN 0.624 nan 8.280 nan 0.000 0.457 83 G N 0.625 109.264 108.800 -0.268 0.000 2.635 83 G HA2 0.427 4.378 3.960 -0.015 0.000 0.194 83 G HA3 0.427 4.378 3.960 -0.015 0.000 0.194 83 G C -1.860 172.825 174.900 -0.357 0.000 1.198 83 G CA -1.340 43.326 45.100 -0.723 0.000 0.972 83 G HN 0.757 nan 8.290 nan 0.000 0.520 84 R N 0.552 120.848 120.500 -0.340 0.000 2.297 84 R HA 0.307 4.638 4.340 -0.015 0.000 0.308 84 R C -0.483 175.798 176.300 -0.032 0.000 1.029 84 R CA -0.570 55.506 56.100 -0.041 0.000 0.929 84 R CB 0.387 30.730 30.300 0.072 0.000 1.046 84 R HN 0.632 nan 8.270 nan 0.000 0.461 85 H N 6.448 125.448 119.070 -0.117 0.000 2.929 85 H HA 0.069 4.616 4.556 -0.014 0.000 0.317 85 H C -1.765 173.573 175.328 0.016 0.000 1.031 85 H CA -1.442 54.577 56.048 -0.049 0.000 1.466 85 H CB 1.565 31.251 29.762 -0.127 0.000 1.482 85 H HN 0.507 nan 8.280 nan 0.000 0.561 86 P HA -0.183 nan 4.420 nan 0.000 0.220 86 P C 0.861 178.207 177.300 0.077 0.000 1.144 86 P CA 2.136 65.224 63.100 -0.019 0.000 0.808 86 P CB 0.187 31.825 31.700 -0.104 0.000 0.763 87 E N -1.713 118.612 120.200 0.209 0.000 2.489 87 E HA 0.454 4.795 4.350 -0.015 0.000 0.204 87 E C 0.967 177.642 176.600 0.124 0.000 1.006 87 E CA 0.337 56.836 56.400 0.163 0.000 0.936 87 E CB -0.246 29.561 29.700 0.178 0.000 1.002 87 E HN 0.322 nan 8.360 nan 0.000 0.488 88 A N 0.350 123.255 122.820 0.142 0.000 2.340 88 A HA 0.575 4.886 4.320 -0.015 0.000 0.268 88 A C 1.017 178.659 177.584 0.098 0.000 1.100 88 A CA -0.371 51.722 52.037 0.094 0.000 0.803 88 A CB 0.523 19.577 19.000 0.090 0.000 1.043 88 A HN 0.270 nan 8.150 nan 0.000 0.488 89 R N 0.134 120.686 120.500 0.085 0.000 2.299 89 R HA 0.059 4.389 4.340 -0.015 0.000 0.197 89 R C 0.105 176.482 176.300 0.128 0.000 0.971 89 R CA 1.216 57.370 56.100 0.090 0.000 1.030 89 R CB 0.076 30.415 30.300 0.064 0.000 0.932 89 R HN 0.959 nan 8.270 nan 0.000 0.477 90 E N -2.118 118.182 120.200 0.166 0.000 2.388 90 E HA 0.087 4.428 4.350 -0.015 0.000 0.269 90 E C -1.587 175.234 176.600 0.369 0.000 1.172 90 E CA -0.902 55.655 56.400 0.262 0.000 0.887 90 E CB 0.484 30.357 29.700 0.289 0.000 1.544 90 E HN -0.011 nan 8.360 nan 0.000 0.451 91 W N 1.552 123.001 121.300 0.247 0.000 1.896 91 W HA 0.399 5.049 4.660 -0.016 0.000 0.302 91 W C -2.230 174.553 176.519 0.439 0.000 1.016 91 W CA -0.960 56.529 57.345 0.240 0.000 1.200 91 W CB 0.089 29.625 29.460 0.126 0.000 1.226 91 W HN 0.449 nan 8.180 nan 0.000 0.308 92 Y N 5.329 125.651 120.300 0.037 0.000 2.377 92 Y HA 0.361 4.902 4.550 -0.015 0.000 0.330 92 Y C 1.104 176.909 175.900 -0.157 0.000 1.108 92 Y CA 0.277 58.317 58.100 -0.099 0.000 1.308 92 Y CB 0.563 39.003 38.460 -0.032 0.000 1.216 92 Y HN 0.357 nan 8.280 nan 0.000 0.518 93 H N 1.600 120.528 119.070 -0.237 0.000 3.086 93 H HA 0.357 4.904 4.556 -0.016 0.000 0.353 93 H C -1.608 173.676 175.328 -0.074 0.000 1.134 93 H CA -1.148 54.745 56.048 -0.259 0.000 1.248 93 H CB 1.046 30.410 29.762 -0.663 0.000 1.878 93 H HN 0.665 nan 8.280 nan 0.000 0.527 94 Q N 2.899 122.765 119.800 0.109 0.000 2.230 94 Q HA 0.328 4.658 4.340 -0.015 0.000 0.248 94 Q C -0.416 175.817 176.000 0.390 0.000 0.915 94 Q CA -0.755 55.146 55.803 0.164 0.000 0.900 94 Q CB 2.181 31.080 28.738 0.268 0.000 1.229 94 Q HN 0.753 nan 8.270 nan 0.000 0.439 95 W N -0.050 121.435 121.300 0.309 0.000 3.032 95 W HA 0.668 5.320 4.660 -0.012 0.000 0.335 95 W C -1.936 174.801 176.519 0.365 0.000 1.154 95 W CA -1.188 56.379 57.345 0.370 0.000 1.204 95 W CB 0.893 30.521 29.460 0.280 0.000 1.416 95 W HN 0.444 nan 8.180 nan 0.000 0.521 96 V N 4.413 124.712 119.914 0.641 0.000 2.569 96 V HA 0.453 4.564 4.120 -0.015 0.000 0.301 96 V C -1.948 174.592 176.094 0.743 0.000 1.044 96 V CA -0.687 61.853 62.300 0.402 0.000 0.874 96 V CB 1.751 33.579 31.823 0.007 0.000 1.002 96 V HN 0.554 nan 8.190 nan 0.000 0.424 97 Y N 8.984 129.694 120.300 0.683 0.000 2.330 97 Y HA 0.812 5.353 4.550 -0.015 0.000 0.336 97 Y C -0.836 175.419 175.900 0.592 0.000 1.036 97 Y CA -0.999 57.474 58.100 0.620 0.000 1.125 97 Y CB 1.433 40.231 38.460 0.564 0.000 1.194 97 Y HN 0.764 nan 8.280 nan 0.000 0.469 98 F N 3.876 123.548 119.950 -0.463 0.000 2.693 98 F HA 0.651 5.170 4.527 -0.015 0.000 0.309 98 F C -1.872 173.779 175.800 -0.249 0.000 1.129 98 F CA -1.577 56.270 58.000 -0.255 0.000 0.948 98 F CB 1.294 40.302 39.000 0.014 0.000 1.315 98 F HN 0.252 nan 8.300 nan 0.000 0.447 99 R N 3.050 123.518 120.500 -0.054 0.000 2.275 99 R HA 0.396 4.727 4.340 -0.015 0.000 0.326 99 R C -2.701 173.593 176.300 -0.010 0.000 0.973 99 R CA -1.707 54.350 56.100 -0.070 0.000 0.854 99 R CB 1.300 31.582 30.300 -0.030 0.000 1.156 99 R HN 0.532 nan 8.270 nan 0.000 0.487 100 P HA 0.001 nan 4.420 nan 0.000 0.266 100 P C -0.172 176.808 177.300 -0.532 0.000 1.193 100 P CA 0.056 63.110 63.100 -0.076 0.000 0.770 100 P CB 1.016 32.766 31.700 0.082 0.000 0.836 101 R N 1.095 120.775 120.500 -1.367 0.000 2.615 101 R HA 0.298 4.629 4.340 -0.015 0.000 0.270 101 R C 1.769 177.475 176.300 -0.991 0.000 1.081 101 R CA 0.028 55.302 56.100 -1.377 0.000 1.154 101 R CB 0.413 29.406 30.300 -2.177 0.000 1.063 101 R HN 0.560 nan 8.270 nan 0.000 0.519 102 A N 2.597 125.017 122.820 -0.666 0.000 1.870 102 A HA -0.315 3.996 4.320 -0.015 0.000 0.219 102 A C 1.880 179.090 177.584 -0.624 0.000 1.286 102 A CA 2.426 54.149 52.037 -0.523 0.000 0.682 102 A CB -1.305 17.641 19.000 -0.089 0.000 0.844 102 A HN 0.886 nan 8.150 nan 0.000 0.460 103 Y N -2.688 117.404 120.300 -0.347 0.000 2.207 103 Y HA -0.195 4.346 4.550 -0.015 0.000 0.287 103 Y C 2.052 177.600 175.900 -0.588 0.000 1.156 103 Y CA 0.350 58.250 58.100 -0.334 0.000 1.182 103 Y CB -1.518 36.851 38.460 -0.153 0.000 0.979 103 Y HN 0.400 nan 8.280 nan 0.000 0.521 104 W N 1.278 121.925 121.300 -1.090 0.000 2.276 104 W HA -0.260 4.390 4.660 -0.016 0.000 0.307 104 W C 2.422 178.542 176.519 -0.665 0.000 1.240 104 W CA 1.912 58.673 57.345 -0.973 0.000 1.249 104 W CB -1.702 27.432 29.460 -0.543 0.000 1.140 104 W HN 0.427 nan 8.180 nan 0.000 0.519 105 H N -1.292 117.652 119.070 -0.210 0.000 2.330 105 H HA -0.273 4.274 4.556 -0.015 0.000 0.290 105 H C 2.315 177.550 175.328 -0.156 0.000 1.111 105 H CA 2.158 58.120 56.048 -0.143 0.000 1.226 105 H CB -0.613 29.101 29.762 -0.081 0.000 1.355 105 H HN 0.336 nan 8.280 nan 0.000 0.485 106 E N 1.480 121.579 120.200 -0.169 0.000 2.110 106 E HA -0.168 4.173 4.350 -0.015 0.000 0.193 106 E C 1.372 177.978 176.600 0.010 0.000 0.988 106 E CA 1.351 57.676 56.400 -0.125 0.000 0.804 106 E CB -0.832 28.770 29.700 -0.163 0.000 0.745 106 E HN 0.593 nan 8.360 nan 0.000 0.458 107 W N -0.639 120.742 121.300 0.135 0.000 3.438 107 W HA 0.423 5.074 4.660 -0.015 0.000 0.322 107 W C 0.860 177.546 176.519 0.278 0.000 1.261 107 W CA -0.369 57.046 57.345 0.117 0.000 1.788 107 W CB -0.812 28.663 29.460 0.026 0.000 1.065 107 W HN 0.207 nan 8.180 nan 0.000 0.715 108 L N 0.754 122.178 121.223 0.335 0.000 2.857 108 L HA 0.156 4.487 4.340 -0.015 0.000 0.249 108 L C 0.902 178.017 176.870 0.409 0.000 1.172 108 L CA 0.088 55.113 54.840 0.308 0.000 0.980 108 L CB -0.256 41.784 42.059 -0.033 0.000 1.299 108 L HN -0.112 nan 8.230 nan 0.000 0.535 109 N N 0.510 119.461 118.700 0.417 0.000 2.437 109 N HA 0.055 4.786 4.740 -0.015 0.000 0.243 109 N C -1.669 174.092 175.510 0.419 0.000 1.041 109 N CA -0.292 52.948 53.050 0.316 0.000 0.940 109 N CB 0.574 39.169 38.487 0.181 0.000 1.133 109 N HN -0.032 nan 8.380 nan 0.000 0.506 110 W N 3.470 124.783 121.300 0.022 0.000 2.666 110 W HA 0.438 5.089 4.660 -0.014 0.000 0.334 110 W C -2.052 174.465 176.519 -0.003 0.000 1.051 110 W CA -2.087 55.251 57.345 -0.011 0.000 1.224 110 W CB 0.684 30.134 29.460 -0.016 0.000 1.405 110 W HN 0.449 nan 8.180 nan 0.000 0.513 111 P HA 0.052 nan 4.420 nan 0.000 0.265 111 P C 0.203 177.564 177.300 0.103 0.000 1.222 111 P CA 0.306 63.463 63.100 0.096 0.000 0.767 111 P CB 0.449 32.176 31.700 0.046 0.000 0.801 112 S N 3.384 119.103 115.700 0.031 0.000 2.625 112 S HA 0.267 4.727 4.470 -0.015 0.000 0.258 112 S C 1.165 175.636 174.600 -0.215 0.000 1.256 112 S CA -0.061 58.113 58.200 -0.043 0.000 0.983 112 S CB 0.198 63.390 63.200 -0.012 0.000 1.032 112 S HN 0.506 nan 8.310 nan 0.000 0.572 113 I N -3.930 116.416 120.570 -0.372 0.000 4.578 113 I HA 0.462 4.623 4.170 -0.015 0.000 0.312 113 I C -0.917 174.908 176.117 -0.488 0.000 1.224 113 I CA -0.564 60.312 61.300 -0.707 0.000 1.318 113 I CB 0.655 37.796 38.000 -1.433 0.000 1.388 113 I HN 0.543 nan 8.210 nan 0.000 0.461 114 F N 1.404 121.282 119.950 -0.119 0.000 2.652 114 F HA 0.862 5.381 4.527 -0.013 0.000 0.320 114 F C -0.066 175.716 175.800 -0.031 0.000 1.115 114 F CA -1.486 56.481 58.000 -0.055 0.000 1.053 114 F CB -0.135 38.850 39.000 -0.025 0.000 1.297 114 F HN 0.393 nan 8.300 nan 0.000 0.471 115 A N 1.901 124.854 122.820 0.221 0.000 5.953 115 A HA -0.260 4.051 4.320 -0.015 0.000 0.267 115 A C 0.148 177.800 177.584 0.113 0.000 2.116 115 A CA 0.815 52.930 52.037 0.129 0.000 0.711 115 A CB -1.604 17.456 19.000 0.100 0.000 1.100 115 A HN 1.187 nan 8.150 nan 0.000 0.364 116 N N -0.089 118.660 118.700 0.082 0.000 2.671 116 N HA 0.291 5.022 4.740 -0.015 0.000 0.303 116 N C -0.784 174.737 175.510 0.018 0.000 1.351 116 N CA 0.399 53.480 53.050 0.052 0.000 0.991 116 N CB 0.020 38.531 38.487 0.041 0.000 1.307 116 N HN 0.608 nan 8.380 nan 0.000 0.512 117 T N 0.219 114.785 114.554 0.020 0.000 2.794 117 T HA 0.210 4.551 4.350 -0.015 0.000 0.304 117 T C 0.877 175.500 174.700 -0.128 0.000 0.973 117 T CA -0.509 61.514 62.100 -0.129 0.000 0.972 117 T CB 0.955 69.818 68.868 -0.008 0.000 0.952 117 T HN 0.265 nan 8.240 nan 0.000 0.509 118 G N 2.175 110.906 108.800 -0.115 0.000 2.630 118 G HA2 0.407 4.358 3.960 -0.015 0.000 0.236 118 G HA3 0.407 4.358 3.960 -0.015 0.000 0.236 118 G C -0.939 174.078 174.900 0.194 0.000 1.248 118 G CA -0.126 45.029 45.100 0.091 0.000 0.844 118 G HN 0.595 nan 8.290 nan 0.000 0.588 119 F N 0.908 120.998 119.950 0.233 0.000 2.591 119 F HA 0.721 5.239 4.527 -0.016 0.000 0.309 119 F C -1.426 174.554 175.800 0.300 0.000 1.098 119 F CA -1.336 56.773 58.000 0.182 0.000 0.937 119 F CB 2.055 41.003 39.000 -0.086 0.000 1.250 119 F HN 0.426 nan 8.300 nan 0.000 0.447 120 F N 4.707 124.262 119.950 -0.660 0.000 2.692 120 F HA 0.772 5.290 4.527 -0.016 0.000 0.320 120 F C -1.254 174.105 175.800 -0.735 0.000 1.123 120 F CA -1.504 56.203 58.000 -0.488 0.000 0.961 120 F CB 2.105 40.889 39.000 -0.360 0.000 1.383 120 F HN 0.557 nan 8.300 nan 0.000 0.483 121 R N 2.896 123.112 120.500 -0.474 0.000 2.605 121 R HA 0.208 4.539 4.340 -0.015 0.000 0.255 121 R C -3.029 173.047 176.300 -0.373 0.000 0.889 121 R CA -0.715 55.166 56.100 -0.364 0.000 0.820 121 R CB 0.022 30.382 30.300 0.100 0.000 1.456 121 R HN 0.378 nan 8.270 nan 0.000 0.325 122 P HA 0.078 nan 4.420 nan 0.000 0.271 122 P C -0.310 176.940 177.300 -0.084 0.000 1.233 122 P CA 0.499 63.401 63.100 -0.330 0.000 0.795 122 P CB 0.437 32.048 31.700 -0.149 0.000 0.936 123 D N -0.567 119.829 120.400 -0.008 0.000 2.313 123 D HA 0.408 5.039 4.640 -0.015 0.000 0.247 123 D C 1.551 177.900 176.300 0.082 0.000 1.094 123 D CA 0.201 54.221 54.000 0.033 0.000 0.925 123 D CB -0.194 40.626 40.800 0.033 0.000 1.188 123 D HN 0.499 nan 8.370 nan 0.000 0.430 124 E N -0.401 119.833 120.200 0.057 0.000 2.217 124 E HA -0.187 4.154 4.350 -0.015 0.000 0.219 124 E C 2.413 179.051 176.600 0.064 0.000 1.070 124 E CA 3.308 59.737 56.400 0.049 0.000 0.889 124 E CB -1.160 28.560 29.700 0.033 0.000 0.768 124 E HN 1.303 nan 8.360 nan 0.000 0.465 125 A N -0.401 122.474 122.820 0.093 0.000 1.929 125 A HA -0.008 4.303 4.320 -0.015 0.000 0.216 125 A C 2.212 179.809 177.584 0.023 0.000 1.176 125 A CA 1.883 53.951 52.037 0.051 0.000 0.628 125 A CB -0.421 18.608 19.000 0.048 0.000 0.816 125 A HN 0.680 nan 8.150 nan 0.000 0.444 126 H N -1.144 117.933 119.070 0.012 0.000 2.470 126 H HA 0.133 4.680 4.556 -0.015 0.000 0.289 126 H C 2.740 178.109 175.328 0.069 0.000 1.033 126 H CA 1.780 57.837 56.048 0.014 0.000 1.331 126 H CB -0.383 29.436 29.762 0.096 0.000 1.414 126 H HN 0.608 nan 8.280 nan 0.000 0.545 127 Q N 1.573 121.488 119.800 0.192 0.000 1.998 127 Q HA -0.134 4.197 4.340 -0.015 0.000 0.209 127 Q C -0.250 175.822 176.000 0.120 0.000 1.002 127 Q CA 2.068 57.952 55.803 0.134 0.000 0.858 127 Q CB -2.383 26.381 28.738 0.044 0.000 0.932 127 Q HN 0.449 nan 8.270 nan 0.000 0.416 128 P HA -0.282 nan 4.420 nan 0.000 0.215 128 P C 1.245 178.604 177.300 0.098 0.000 1.163 128 P CA 1.946 65.087 63.100 0.067 0.000 0.894 128 P CB -0.438 31.286 31.700 0.039 0.000 0.791 129 H N -1.172 117.872 119.070 -0.042 0.000 2.456 129 H HA -0.082 4.465 4.556 -0.015 0.000 0.296 129 H C 1.744 177.059 175.328 -0.020 0.000 1.079 129 H CA 1.241 57.236 56.048 -0.089 0.000 1.322 129 H CB -0.824 28.803 29.762 -0.225 0.000 1.388 129 H HN -0.039 nan 8.280 nan 0.000 0.538 130 F N 0.032 119.945 119.950 -0.062 0.000 2.163 130 F HA -0.038 4.480 4.527 -0.015 0.000 0.297 130 F C 2.716 178.515 175.800 -0.003 0.000 1.094 130 F CA 1.358 59.311 58.000 -0.078 0.000 1.290 130 F CB -0.616 38.361 39.000 -0.040 0.000 1.017 130 F HN 0.093 nan 8.300 nan 0.000 0.483 131 S N -0.715 115.102 115.700 0.195 0.000 2.481 131 S HA -0.147 4.314 4.470 -0.015 0.000 0.231 131 S C 1.592 176.279 174.600 0.145 0.000 0.996 131 S CA 1.102 59.380 58.200 0.130 0.000 0.942 131 S CB -0.205 63.031 63.200 0.058 0.000 0.768 131 S HN 0.347 nan 8.310 nan 0.000 0.520 132 D N 1.294 121.757 120.400 0.104 0.000 2.201 132 D HA 0.043 4.673 4.640 -0.015 0.000 0.209 132 D C 1.803 178.132 176.300 0.048 0.000 0.961 132 D CA 0.433 54.478 54.000 0.075 0.000 0.861 132 D CB -0.233 40.615 40.800 0.080 0.000 0.997 132 D HN 0.209 nan 8.370 nan 0.000 0.486 133 L N -0.230 120.974 121.223 -0.031 0.000 2.109 133 L HA -0.058 4.272 4.340 -0.015 0.000 0.207 133 L C 2.089 178.989 176.870 0.050 0.000 1.086 133 L CA 0.959 55.757 54.840 -0.071 0.000 0.760 133 L CB -0.640 41.248 42.059 -0.286 0.000 0.910 133 L HN 0.035 nan 8.230 nan 0.000 0.437 134 F N 0.904 120.865 119.950 0.018 0.000 2.075 134 F HA -0.129 4.389 4.527 -0.015 0.000 0.297 134 F C 2.355 178.154 175.800 -0.001 0.000 1.113 134 F CA 1.812 59.828 58.000 0.027 0.000 1.218 134 F CB -0.598 38.436 39.000 0.056 0.000 0.984 134 F HN 0.121 nan 8.300 nan 0.000 0.472 135 G N -0.620 108.338 108.800 0.262 0.000 2.469 135 G HA2 -0.308 3.643 3.960 -0.015 0.000 0.219 135 G HA3 -0.308 3.643 3.960 -0.015 0.000 0.219 135 G C 1.490 176.404 174.900 0.024 0.000 1.150 135 G CA 0.926 46.111 45.100 0.142 0.000 0.763 135 G HN 0.449 nan 8.290 nan 0.000 0.561 136 Q N -0.303 119.500 119.800 0.005 0.000 2.181 136 Q HA -0.071 4.260 4.340 -0.015 0.000 0.205 136 Q C 2.585 178.541 176.000 -0.073 0.000 0.980 136 Q CA 0.916 56.704 55.803 -0.026 0.000 0.862 136 Q CB -0.197 28.532 28.738 -0.016 0.000 0.905 136 Q HN 0.590 nan 8.270 nan 0.000 0.429 137 I N 0.421 120.903 120.570 -0.145 0.000 2.110 137 I HA -0.295 3.866 4.170 -0.015 0.000 0.236 137 I C 2.131 178.132 176.117 -0.194 0.000 1.068 137 I CA 0.735 61.906 61.300 -0.215 0.000 1.333 137 I CB -0.417 37.335 38.000 -0.413 0.000 1.054 137 I HN 0.170 nan 8.210 nan 0.000 0.402 138 I N 1.547 121.984 120.570 -0.221 0.000 2.093 138 I HA -0.431 3.730 4.170 -0.015 0.000 0.239 138 I C 2.876 178.917 176.117 -0.128 0.000 1.026 138 I CA 2.517 63.704 61.300 -0.189 0.000 1.295 138 I CB -2.373 35.555 38.000 -0.121 0.000 1.007 138 I HN 0.484 nan 8.210 nan 0.000 0.401 139 N N 0.915 119.567 118.700 -0.079 0.000 2.011 139 N HA -0.238 4.493 4.740 -0.015 0.000 0.199 139 N C 2.154 177.635 175.510 -0.047 0.000 1.047 139 N CA 3.168 56.188 53.050 -0.050 0.000 0.863 139 N CB -1.143 37.328 38.487 -0.026 0.000 1.056 139 N HN 0.545 nan 8.380 nan 0.000 0.427 140 A N 0.116 122.909 122.820 -0.045 0.000 1.909 140 A HA 0.025 4.336 4.320 -0.015 0.000 0.221 140 A C 2.847 180.413 177.584 -0.031 0.000 1.223 140 A CA 2.817 54.836 52.037 -0.029 0.000 0.658 140 A CB -1.574 17.408 19.000 -0.031 0.000 0.831 140 A HN 1.101 nan 8.150 nan 0.000 0.462 141 G N -1.770 106.996 108.800 -0.057 0.000 2.422 141 G HA2 -0.133 3.817 3.960 -0.015 0.000 0.218 141 G HA3 -0.133 3.817 3.960 -0.015 0.000 0.218 141 G C 1.398 176.270 174.900 -0.048 0.000 1.140 141 G CA 0.849 45.918 45.100 -0.052 0.000 0.775 141 G HN 0.663 nan 8.290 nan 0.000 0.545 142 Q N 0.469 120.231 119.800 -0.063 0.000 2.247 142 Q HA 0.208 4.539 4.340 -0.015 0.000 0.205 142 Q C 0.844 176.829 176.000 -0.025 0.000 0.896 142 Q CA -0.376 55.398 55.803 -0.048 0.000 0.950 142 Q CB 0.801 29.499 28.738 -0.067 0.000 1.054 142 Q HN 0.314 nan 8.270 nan 0.000 0.482 143 G N 0.417 109.206 108.800 -0.018 0.000 2.353 143 G HA2 0.335 4.286 3.960 -0.015 0.000 0.284 143 G HA3 0.335 4.286 3.960 -0.015 0.000 0.284 143 G C -0.162 174.736 174.900 -0.003 0.000 1.172 143 G CA -0.383 44.712 45.100 -0.008 0.000 0.854 143 G HN 0.296 nan 8.290 nan 0.000 0.485 144 E N 1.006 121.205 120.200 -0.002 0.000 1.842 144 E HA 0.523 4.863 4.350 -0.015 0.000 0.278 144 E C 0.608 177.207 176.600 -0.002 0.000 1.171 144 E CA -0.020 56.379 56.400 -0.003 0.000 1.127 144 E CB 0.204 29.903 29.700 -0.001 0.000 1.100 144 E HN 1.118 nan 8.360 nan 0.000 0.456 145 G N -1.290 107.507 108.800 -0.006 0.000 2.695 145 G HA2 0.586 4.537 3.960 -0.015 0.000 0.290 145 G HA3 0.586 4.537 3.960 -0.015 0.000 0.290 145 G C 0.799 175.679 174.900 -0.033 0.000 1.410 145 G CA 0.451 45.549 45.100 -0.004 0.000 0.844 145 G HN 0.734 nan 8.290 nan 0.000 0.478 146 R N -0.762 119.708 120.500 -0.050 0.000 2.089 146 R HA 0.068 4.399 4.340 -0.015 0.000 0.222 146 R C 1.901 178.051 176.300 -0.249 0.000 1.151 146 R CA 2.195 58.171 56.100 -0.207 0.000 0.908 146 R CB -1.574 28.572 30.300 -0.257 0.000 0.813 146 R HN 0.705 nan 8.270 nan 0.000 0.440 147 Y N 1.594 121.900 120.300 0.010 0.000 2.461 147 Y HA 0.095 4.636 4.550 -0.015 0.000 0.277 147 Y C 2.662 178.569 175.900 0.011 0.000 1.182 147 Y CA 0.361 58.468 58.100 0.012 0.000 1.276 147 Y CB -0.020 38.448 38.460 0.014 0.000 1.087 147 Y HN 0.451 nan 8.280 nan 0.000 0.519 148 S N -0.173 115.594 115.700 0.112 0.000 2.419 148 S HA -0.278 4.183 4.470 -0.015 0.000 0.235 148 S C 1.986 176.617 174.600 0.050 0.000 1.019 148 S CA 1.340 59.582 58.200 0.069 0.000 0.982 148 S CB -0.596 62.627 63.200 0.037 0.000 0.789 148 S HN 0.590 nan 8.310 nan 0.000 0.490 149 E N 1.819 122.047 120.200 0.047 0.000 2.106 149 E HA 0.084 4.425 4.350 -0.015 0.000 0.192 149 E C 2.003 178.636 176.600 0.055 0.000 0.984 149 E CA 1.336 57.760 56.400 0.040 0.000 0.806 149 E CB -1.026 28.695 29.700 0.034 0.000 0.750 149 E HN 0.708 nan 8.360 nan 0.000 0.458 150 L N -0.575 120.697 121.223 0.082 0.000 2.072 150 L HA 0.022 4.353 4.340 -0.015 0.000 0.205 150 L C 2.888 179.808 176.870 0.083 0.000 1.079 150 L CA 0.912 55.807 54.840 0.092 0.000 0.752 150 L CB -0.211 41.924 42.059 0.125 0.000 0.906 150 L HN 0.296 nan 8.230 nan 0.000 0.436 151 L N -0.359 120.907 121.223 0.072 0.000 2.083 151 L HA -0.229 4.101 4.340 -0.015 0.000 0.209 151 L C 2.757 179.644 176.870 0.028 0.000 1.083 151 L CA 1.214 56.083 54.840 0.049 0.000 0.752 151 L CB -0.302 41.781 42.059 0.040 0.000 0.899 151 L HN 0.280 nan 8.230 nan 0.000 0.433 152 A N -0.092 122.738 122.820 0.017 0.000 1.877 152 A HA -0.216 4.095 4.320 -0.015 0.000 0.216 152 A C 2.115 179.700 177.584 0.002 0.000 1.186 152 A CA 1.389 53.413 52.037 -0.022 0.000 0.620 152 A CB -0.555 18.427 19.000 -0.030 0.000 0.822 152 A HN 0.340 nan 8.150 nan 0.000 0.443 153 I N 0.824 121.433 120.570 0.065 0.000 2.226 153 I HA -0.236 3.925 4.170 -0.015 0.000 0.245 153 I C 2.405 178.670 176.117 0.247 0.000 1.100 153 I CA 1.752 63.153 61.300 0.169 0.000 1.374 153 I CB -1.100 36.974 38.000 0.124 0.000 1.057 153 I HN 0.570 nan 8.210 nan 0.000 0.413 154 N N 1.254 120.046 118.700 0.153 0.000 2.188 154 N HA -0.165 4.566 4.740 -0.015 0.000 0.184 154 N C 1.997 177.536 175.510 0.049 0.000 1.018 154 N CA 1.107 54.237 53.050 0.133 0.000 0.858 154 N CB 0.099 38.642 38.487 0.094 0.000 0.989 154 N HN 0.327 nan 8.380 nan 0.000 0.426 155 L N 0.526 121.749 121.223 -0.000 0.000 2.131 155 L HA -0.090 4.241 4.340 -0.015 0.000 0.206 155 L C 2.479 179.274 176.870 -0.125 0.000 1.087 155 L CA 0.276 55.083 54.840 -0.055 0.000 0.767 155 L CB -0.415 41.606 42.059 -0.064 0.000 0.917 155 L HN 0.193 nan 8.230 nan 0.000 0.441 156 L N 0.520 121.649 121.223 -0.158 0.000 2.079 156 L HA -0.235 4.095 4.340 -0.015 0.000 0.210 156 L C 2.289 178.870 176.870 -0.482 0.000 1.081 156 L CA 1.928 56.581 54.840 -0.312 0.000 0.752 156 L CB -0.647 41.237 42.059 -0.292 0.000 0.896 156 L HN 0.316 nan 8.230 nan 0.000 0.433 157 E N -0.707 119.236 120.200 -0.429 0.000 2.007 157 E HA -0.321 4.019 4.350 -0.015 0.000 0.194 157 E C 2.254 178.670 176.600 -0.306 0.000 0.999 157 E CA 1.518 57.582 56.400 -0.559 0.000 0.811 157 E CB -0.425 29.227 29.700 -0.079 0.000 0.762 157 E HN 0.688 nan 8.360 nan 0.000 0.450 158 Q N 0.130 119.840 119.800 -0.150 0.000 2.133 158 Q HA -0.251 4.079 4.340 -0.015 0.000 0.208 158 Q C 2.307 178.265 176.000 -0.070 0.000 0.991 158 Q CA 1.887 57.631 55.803 -0.099 0.000 0.867 158 Q CB -0.278 28.432 28.738 -0.047 0.000 0.911 158 Q HN 0.411 nan 8.270 nan 0.000 0.417 159 L N 0.451 121.645 121.223 -0.048 0.000 1.971 159 L HA -0.229 4.102 4.340 -0.015 0.000 0.215 159 L C 2.180 179.140 176.870 0.150 0.000 1.072 159 L CA 1.826 56.735 54.840 0.116 0.000 0.758 159 L CB -0.521 41.592 42.059 0.089 0.000 0.889 159 L HN 0.358 nan 8.230 nan 0.000 0.433 160 L N -1.388 119.827 121.223 -0.013 0.000 1.989 160 L HA -0.275 4.056 4.340 -0.015 0.000 0.211 160 L C 2.603 179.413 176.870 -0.100 0.000 1.071 160 L CA 1.530 56.384 54.840 0.023 0.000 0.749 160 L CB -0.919 41.158 42.059 0.030 0.000 0.890 160 L HN 0.314 nan 8.230 nan 0.000 0.431 161 L N -0.475 120.576 121.223 -0.287 0.000 2.021 161 L HA -0.252 4.079 4.340 -0.015 0.000 0.215 161 L C 3.064 179.821 176.870 -0.188 0.000 1.074 161 L CA 1.221 55.784 54.840 -0.461 0.000 0.760 161 L CB -0.606 41.175 42.059 -0.462 0.000 0.889 161 L HN 0.294 nan 8.230 nan 0.000 0.433 162 R N -0.310 120.192 120.500 0.003 0.000 2.105 162 R HA -0.185 4.146 4.340 -0.015 0.000 0.239 162 R C 2.209 178.741 176.300 0.386 0.000 1.135 162 R CA 1.222 57.427 56.100 0.175 0.000 0.967 162 R CB -0.792 29.649 30.300 0.235 0.000 0.861 162 R HN 0.413 nan 8.270 nan 0.000 0.442 163 R N 0.110 120.791 120.500 0.300 0.000 2.081 163 R HA -0.104 4.227 4.340 -0.015 0.000 0.235 163 R C 2.040 178.234 176.300 -0.177 0.000 1.131 163 R CA 1.319 57.385 56.100 -0.057 0.000 0.960 163 R CB -0.010 29.919 30.300 -0.617 0.000 0.856 163 R HN 0.049 nan 8.270 nan 0.000 0.436 164 M N 0.664 120.158 119.600 -0.176 0.000 2.091 164 M HA -0.143 4.328 4.480 -0.015 0.000 0.259 164 M C 2.589 178.832 176.300 -0.095 0.000 1.076 164 M CA 2.323 57.520 55.300 -0.172 0.000 1.111 164 M CB -1.654 30.808 32.600 -0.230 0.000 1.291 164 M HN 0.297 nan 8.290 nan 0.000 0.417 165 E N 0.159 120.319 120.200 -0.066 0.000 2.394 165 E HA -0.006 4.335 4.350 -0.015 0.000 0.202 165 E C 2.003 178.626 176.600 0.039 0.000 1.029 165 E CA 1.685 58.076 56.400 -0.016 0.000 0.855 165 E CB -0.979 28.715 29.700 -0.010 0.000 0.770 165 E HN 0.640 nan 8.360 nan 0.000 0.527 166 A N 0.295 123.148 122.820 0.054 0.000 1.871 166 A HA 0.371 4.682 4.320 -0.015 0.000 0.211 166 A C 1.743 179.297 177.584 -0.050 0.000 1.207 166 A CA 0.745 52.796 52.037 0.023 0.000 0.620 166 A CB -0.144 18.977 19.000 0.201 0.000 0.860 166 A HN 0.733 nan 8.150 nan 0.000 0.450 167 I N 0.000 120.530 120.570 -0.066 0.000 2.984 167 I HA 0.000 4.161 4.170 -0.015 0.000 0.288 167 I CA 0.000 61.251 61.300 -0.081 0.000 1.566 167 I CB 0.000 37.911 38.000 -0.149 0.000 1.214 167 I HN 0.000 nan 8.210 nan 0.000 0.494