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 1ro8_1_B DATA FIRST_RESID 2 DATA SEQUENCE KKVIIAGNGP SLKEIDYSRL PNDFDVFRCN QFYFEDKYYL GKKCKAVFYN DATA SEQUENCE PSLFFEQYYT LKHLIQNQEY ETELIXCSNY NQAHLENENF VKTFYDYFPD DATA SEQUENCE AHLGYDFFKQ LKDFNAYFKF HEIYFNQRIT SGVYXCAVAI ALGYKEIYLS DATA SEQUENCE GIDFYXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXKN TDIKALEFLE DATA SEQUENCE KTYKIKLYCL CPNSLLANFI GLAPNLNSNF IIQEKNNYTK DILIPSSEAY DATA SEQUENCE GKFSKN 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.764 176.600 0.274 0.000 0.988 2 K CA 0.000 56.350 56.287 0.106 0.000 0.838 2 K CB 0.000 32.570 32.500 0.116 0.000 1.064 3 K N 0.775 121.347 120.400 0.287 0.000 2.118 3 K HA 0.601 4.920 4.320 -0.000 0.000 0.254 3 K C -1.324 175.417 176.600 0.235 0.000 0.961 3 K CA -0.885 55.586 56.287 0.307 0.000 0.876 3 K CB 2.116 34.763 32.500 0.244 0.000 1.077 3 K HN 0.250 nan 8.250 nan 0.000 0.440 4 V N 3.175 123.124 119.914 0.059 0.000 2.888 4 V HA 0.421 4.541 4.120 -0.000 0.000 0.309 4 V C -1.742 174.253 176.094 -0.164 0.000 1.114 4 V CA -0.921 61.218 62.300 -0.267 0.000 0.940 4 V CB 1.750 32.902 31.823 -1.120 0.000 1.021 4 V HN 0.533 nan 8.190 nan 0.000 0.426 5 I N 7.102 127.580 120.570 -0.155 0.000 2.330 5 I HA 0.498 4.668 4.170 -0.000 0.000 0.289 5 I C 0.015 176.049 176.117 -0.137 0.000 1.001 5 I CA -0.150 61.070 61.300 -0.134 0.000 1.193 5 I CB 1.351 39.230 38.000 -0.201 0.000 1.345 5 I HN 0.413 nan 8.210 nan 0.000 0.461 6 I N 5.899 126.387 120.570 -0.136 0.000 2.339 6 I HA 0.628 4.798 4.170 -0.000 0.000 0.290 6 I C -0.002 176.078 176.117 -0.062 0.000 0.994 6 I CA -0.597 60.645 61.300 -0.095 0.000 1.191 6 I CB 1.432 39.345 38.000 -0.146 0.000 1.343 6 I HN 0.619 nan 8.210 nan 0.000 0.458 7 A N 5.166 127.970 122.820 -0.027 0.000 2.318 7 A HA 0.789 5.109 4.320 -0.000 0.000 0.317 7 A C 0.181 177.743 177.584 -0.037 0.000 1.159 7 A CA -0.438 51.576 52.037 -0.038 0.000 0.799 7 A CB 1.143 20.138 19.000 -0.008 0.000 1.194 7 A HN 0.789 nan 8.150 nan 0.000 0.479 8 G N 0.321 109.078 108.800 -0.071 0.000 2.535 8 G HA2 0.372 4.332 3.960 -0.000 0.000 0.282 8 G HA3 0.372 4.332 3.960 -0.000 0.000 0.282 8 G C 0.083 174.936 174.900 -0.078 0.000 1.350 8 G CA -0.504 44.548 45.100 -0.080 0.000 1.039 8 G HN 0.640 nan 8.290 nan 0.000 0.509 9 N N -0.073 118.562 118.700 -0.108 0.000 2.273 9 N HA 0.140 4.880 4.740 -0.000 0.000 0.231 9 N C 0.942 176.356 175.510 -0.161 0.000 1.134 9 N CA -0.071 52.919 53.050 -0.100 0.000 0.856 9 N CB 0.944 39.374 38.487 -0.096 0.000 1.068 9 N HN 0.519 nan 8.380 nan 0.000 0.510 10 G N 1.728 110.405 108.800 -0.205 0.000 2.667 10 G HA2 0.104 4.064 3.960 -0.000 0.000 0.250 10 G HA3 0.104 4.064 3.960 -0.000 0.000 0.250 10 G C -1.021 173.776 174.900 -0.172 0.000 1.212 10 G CA -0.726 44.240 45.100 -0.225 0.000 0.874 10 G HN -0.011 nan 8.290 nan 0.000 0.561 11 P HA -0.135 nan 4.420 nan 0.000 0.222 11 P C 1.791 179.003 177.300 -0.147 0.000 1.147 11 P CA 1.609 64.635 63.100 -0.123 0.000 0.790 11 P CB 0.080 31.732 31.700 -0.080 0.000 0.780 12 S N -0.477 115.133 115.700 -0.150 0.000 2.507 12 S HA -0.103 4.367 4.470 -0.000 0.000 0.235 12 S C 1.877 176.358 174.600 -0.200 0.000 0.988 12 S CA 0.417 58.525 58.200 -0.152 0.000 0.944 12 S CB -1.476 61.640 63.200 -0.139 0.000 0.762 12 S HN 0.035 nan 8.310 nan 0.000 0.526 13 L N 1.359 122.443 121.223 -0.232 0.000 2.191 13 L HA 0.083 4.423 4.340 -0.000 0.000 0.212 13 L C 1.884 178.445 176.870 -0.514 0.000 1.103 13 L CA 1.643 56.308 54.840 -0.291 0.000 0.769 13 L CB -0.454 41.458 42.059 -0.245 0.000 0.908 13 L HN 0.214 nan 8.230 nan 0.000 0.438 14 K N -0.390 119.700 120.400 -0.517 0.000 2.426 14 K HA 0.099 4.419 4.320 -0.000 0.000 0.193 14 K C 0.205 176.696 176.600 -0.182 0.000 1.028 14 K CA 0.481 56.428 56.287 -0.567 0.000 1.047 14 K CB 0.195 32.489 32.500 -0.343 0.000 0.821 14 K HN 0.445 nan 8.250 nan 0.000 0.513 15 E N 1.314 121.416 120.200 -0.164 0.000 3.167 15 E HA 0.195 4.545 4.350 -0.000 0.000 0.210 15 E C -0.484 176.026 176.600 -0.150 0.000 1.004 15 E CA -0.169 56.175 56.400 -0.094 0.000 1.256 15 E CB 0.443 30.099 29.700 -0.074 0.000 1.193 15 E HN 0.178 nan 8.360 nan 0.000 0.448 16 I N 1.350 121.770 120.570 -0.250 0.000 2.638 16 I HA 0.013 4.182 4.170 -0.000 0.000 0.286 16 I C 0.642 176.473 176.117 -0.476 0.000 1.088 16 I CA -0.070 60.960 61.300 -0.450 0.000 1.397 16 I CB 0.602 38.135 38.000 -0.778 0.000 1.414 16 I HN 0.028 nan 8.210 nan 0.000 0.566 17 D N 5.583 125.767 120.400 -0.361 0.000 2.500 17 D HA 0.077 4.717 4.640 -0.000 0.000 0.219 17 D C 0.627 176.782 176.300 -0.242 0.000 1.137 17 D CA -0.259 53.618 54.000 -0.205 0.000 0.946 17 D CB 0.312 41.045 40.800 -0.113 0.000 1.022 17 D HN 0.314 nan 8.370 nan 0.000 0.518 18 Y N 1.045 121.321 120.300 -0.041 0.000 2.556 18 Y HA -0.217 4.333 4.550 -0.000 0.000 0.290 18 Y C 2.607 178.485 175.900 -0.036 0.000 1.149 18 Y CA 1.105 59.171 58.100 -0.056 0.000 1.329 18 Y CB -0.274 38.205 38.460 0.032 0.000 0.975 18 Y HN 0.374 nan 8.280 nan 0.000 0.561 19 S N -0.187 115.561 115.700 0.080 0.000 2.489 19 S HA -0.061 4.408 4.470 -0.000 0.000 0.228 19 S C 1.573 176.167 174.600 -0.011 0.000 0.995 19 S CA 0.278 58.507 58.200 0.049 0.000 0.934 19 S CB -0.152 63.072 63.200 0.040 0.000 0.771 19 S HN 0.459 nan 8.310 nan 0.000 0.522 20 R N 0.081 120.545 120.500 -0.060 0.000 2.359 20 R HA 0.392 4.732 4.340 -0.000 0.000 0.231 20 R C -0.516 175.680 176.300 -0.174 0.000 0.913 20 R CA -0.320 55.723 56.100 -0.096 0.000 1.075 20 R CB -0.128 30.119 30.300 -0.089 0.000 1.087 20 R HN 0.288 nan 8.270 nan 0.000 0.515 21 L N 3.222 124.331 121.223 -0.191 0.000 2.410 21 L HA 0.177 4.517 4.340 -0.000 0.000 0.273 21 L C -1.920 174.777 176.870 -0.288 0.000 1.152 21 L CA -1.964 52.675 54.840 -0.335 0.000 0.855 21 L CB 0.431 42.343 42.059 -0.245 0.000 1.129 21 L HN -0.063 nan 8.230 nan 0.000 0.463 22 P HA 0.111 nan 4.420 nan 0.000 0.273 22 P C -0.353 176.963 177.300 0.027 0.000 1.250 22 P CA -0.192 62.735 63.100 -0.288 0.000 0.793 22 P CB 0.768 32.138 31.700 -0.549 0.000 1.011 23 N N -0.204 118.533 118.700 0.062 0.000 2.054 23 N HA -0.108 4.631 4.740 -0.000 0.000 0.193 23 N C 0.431 176.044 175.510 0.172 0.000 1.066 23 N CA 1.413 54.531 53.050 0.113 0.000 0.853 23 N CB -0.677 37.844 38.487 0.056 0.000 1.048 23 N HN 0.548 nan 8.380 nan 0.000 0.431 24 D N -0.717 119.754 120.400 0.118 0.000 2.175 24 D HA 0.418 5.058 4.640 -0.000 0.000 0.248 24 D C -1.192 175.203 176.300 0.159 0.000 1.047 24 D CA -0.462 53.562 54.000 0.039 0.000 0.883 24 D CB 0.488 41.298 40.800 0.017 0.000 1.180 24 D HN 0.156 nan 8.370 nan 0.000 0.438 25 F N -0.041 119.905 119.950 -0.006 0.000 2.746 25 F HA 0.395 4.922 4.527 -0.000 0.000 0.311 25 F C -1.414 174.399 175.800 0.022 0.000 1.135 25 F CA -1.089 56.903 58.000 -0.014 0.000 0.954 25 F CB 0.814 39.746 39.000 -0.113 0.000 1.276 25 F HN 0.001 nan 8.300 nan 0.000 0.440 26 D N 1.333 121.874 120.400 0.234 0.000 2.326 26 D HA 0.680 5.320 4.640 -0.000 0.000 0.251 26 D C -0.935 175.499 176.300 0.223 0.000 1.023 26 D CA -0.341 53.766 54.000 0.178 0.000 0.966 26 D CB 2.611 43.534 40.800 0.205 0.000 1.156 26 D HN 0.467 nan 8.370 nan 0.000 0.494 27 V N 1.749 121.809 119.914 0.245 0.000 2.588 27 V HA 0.347 4.467 4.120 -0.000 0.000 0.304 27 V C -0.914 175.415 176.094 0.392 0.000 1.042 27 V CA -0.777 61.671 62.300 0.246 0.000 0.877 27 V CB 1.568 33.542 31.823 0.252 0.000 0.996 27 V HN 0.316 nan 8.190 nan 0.000 0.425 28 F N 4.753 124.690 119.950 -0.021 0.000 2.444 28 F HA 0.751 5.278 4.527 -0.000 0.000 0.342 28 F C 0.430 176.190 175.800 -0.068 0.000 1.121 28 F CA -0.971 57.032 58.000 0.004 0.000 0.997 28 F CB 1.672 40.667 39.000 -0.009 0.000 1.130 28 F HN 0.311 nan 8.300 nan 0.000 0.454 29 R N 1.870 122.365 120.500 -0.008 0.000 2.892 29 R HA 0.779 5.119 4.340 -0.000 0.000 0.265 29 R C -0.944 175.275 176.300 -0.134 0.000 1.025 29 R CA -0.616 55.351 56.100 -0.222 0.000 0.982 29 R CB 1.643 31.453 30.300 -0.817 0.000 1.185 29 R HN 0.793 nan 8.270 nan 0.000 0.484 30 C N -1.292 118.008 119.300 -0.001 0.000 3.173 30 C HA 0.560 5.020 4.460 -0.000 0.000 0.310 30 C C 0.589 175.754 174.990 0.292 0.000 1.306 30 C CA -0.726 58.355 59.018 0.105 0.000 1.426 30 C CB 0.723 28.501 27.740 0.064 0.000 1.800 30 C HN 1.069 nan 8.230 nan 0.000 0.470 31 N N 0.333 119.214 118.700 0.301 0.000 1.156 31 N HA -0.320 4.420 4.740 -0.000 0.000 0.125 31 N C -0.295 175.371 175.510 0.260 0.000 0.726 31 N CA 1.817 55.092 53.050 0.375 0.000 0.887 31 N CB -0.670 37.910 38.487 0.155 0.000 1.163 31 N HN 0.939 nan 8.380 nan 0.000 0.564 32 Q N 1.349 121.050 119.800 -0.166 0.000 2.292 32 Q HA 0.163 4.503 4.340 -0.000 0.000 0.247 32 Q C 0.859 176.487 176.000 -0.620 0.000 0.911 32 Q CA 0.132 55.480 55.803 -0.758 0.000 0.948 32 Q CB -0.706 27.147 28.738 -1.475 0.000 1.093 32 Q HN 0.494 nan 8.270 nan 0.000 0.428 33 F N -1.124 118.716 119.950 -0.182 0.000 2.161 33 F HA -0.272 4.255 4.527 -0.000 0.000 0.300 33 F C 1.525 177.359 175.800 0.057 0.000 1.089 33 F CA 0.735 58.712 58.000 -0.039 0.000 1.282 33 F CB -1.103 37.906 39.000 0.014 0.000 1.010 33 F HN 0.303 nan 8.300 nan 0.000 0.485 34 Y N -2.333 117.544 120.300 -0.705 0.000 2.716 34 Y HA 0.036 4.586 4.550 -0.000 0.000 0.302 34 Y C 1.261 177.337 175.900 0.293 0.000 1.160 34 Y CA -0.412 57.570 58.100 -0.197 0.000 1.362 34 Y CB -1.931 36.306 38.460 -0.372 0.000 0.988 34 Y HN 0.049 nan 8.280 nan 0.000 0.546 35 F N 1.934 121.743 119.950 -0.234 0.000 2.456 35 F HA -0.003 4.524 4.527 0.000 0.000 0.298 35 F C 1.270 177.185 175.800 0.191 0.000 1.104 35 F CA -0.372 57.626 58.000 -0.004 0.000 1.435 35 F CB -0.730 38.187 39.000 -0.138 0.000 1.078 35 F HN 0.246 nan 8.300 nan 0.000 0.546 36 E N 1.265 121.669 120.200 0.341 0.000 2.481 36 E HA -0.119 4.230 4.350 -0.000 0.000 0.263 36 E C 0.373 177.011 176.600 0.063 0.000 0.992 36 E CA 0.528 57.106 56.400 0.296 0.000 0.938 36 E CB 0.259 30.199 29.700 0.400 0.000 0.933 36 E HN 0.389 nan 8.360 nan 0.000 0.453 37 D N 2.641 123.089 120.400 0.079 0.000 2.340 37 D HA 0.005 4.644 4.640 -0.000 0.000 0.220 37 D C -0.126 175.921 176.300 -0.422 0.000 1.039 37 D CA 0.337 54.237 54.000 -0.166 0.000 0.866 37 D CB 0.196 41.044 40.800 0.079 0.000 0.913 37 D HN 0.338 nan 8.370 nan 0.000 0.523 38 K N -0.740 119.350 120.400 -0.517 0.000 2.533 38 K HA 0.250 4.570 4.320 -0.000 0.000 0.272 38 K C -1.433 174.776 176.600 -0.652 0.000 0.985 38 K CA -0.853 55.013 56.287 -0.703 0.000 0.876 38 K CB 1.354 33.326 32.500 -0.879 0.000 1.452 38 K HN -0.218 nan 8.250 nan 0.000 0.439 39 Y N 1.892 122.007 120.300 -0.308 0.000 2.667 39 Y HA 0.094 4.644 4.550 -0.000 0.000 0.340 39 Y C 0.560 176.498 175.900 0.063 0.000 1.303 39 Y CA -0.111 57.956 58.100 -0.055 0.000 1.769 39 Y CB -0.781 37.646 38.460 -0.054 0.000 1.804 39 Y HN 0.592 nan 8.280 nan 0.000 0.451 40 Y N 0.035 120.546 120.300 0.353 0.000 2.315 40 Y HA -0.192 4.358 4.550 -0.000 0.000 0.288 40 Y C 1.394 177.537 175.900 0.405 0.000 1.154 40 Y CA 1.186 59.509 58.100 0.372 0.000 1.229 40 Y CB -0.005 38.613 38.460 0.263 0.000 0.980 40 Y HN 0.368 nan 8.280 nan 0.000 0.540 41 L N -0.913 120.625 121.223 0.525 0.000 3.358 41 L HA 0.408 4.748 4.340 -0.000 0.000 0.301 41 L C 0.577 177.764 176.870 0.529 0.000 1.276 41 L CA -0.047 55.032 54.840 0.399 0.000 1.028 41 L CB 0.447 42.667 42.059 0.269 0.000 1.421 41 L HN 0.250 nan 8.230 nan 0.000 0.604 42 G N 0.715 109.872 108.800 0.594 0.000 2.757 42 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.638 42 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.638 42 G C 0.083 175.092 174.900 0.181 0.000 1.344 42 G CA -0.198 45.108 45.100 0.343 0.000 0.855 42 G HN 0.217 nan 8.290 nan 0.000 0.537 43 K N -0.197 120.132 120.400 -0.118 0.000 2.284 43 K HA 0.106 4.426 4.320 -0.000 0.000 0.198 43 K C 0.653 177.324 176.600 0.118 0.000 1.048 43 K CA 0.684 56.863 56.287 -0.179 0.000 0.987 43 K CB 0.153 32.353 32.500 -0.500 0.000 0.800 43 K HN 0.270 nan 8.250 nan 0.000 0.486 44 K N 1.205 121.656 120.400 0.084 0.000 2.276 44 K HA 0.180 4.499 4.320 -0.000 0.000 0.285 44 K C -0.929 175.750 176.600 0.132 0.000 1.062 44 K CA -0.191 56.153 56.287 0.094 0.000 0.918 44 K CB 1.091 33.609 32.500 0.030 0.000 1.055 44 K HN 0.030 nan 8.250 nan 0.000 0.477 45 C N 2.668 122.039 119.300 0.120 0.000 2.411 45 C HA 0.324 4.784 4.460 -0.000 0.000 0.330 45 C C 1.505 176.548 174.990 0.087 0.000 1.224 45 C CA -0.918 58.155 59.018 0.091 0.000 1.770 45 C CB 1.545 29.276 27.740 -0.015 0.000 2.297 45 C HN 0.880 nan 8.230 nan 0.000 0.507 46 K N 1.538 122.027 120.400 0.147 0.000 2.137 46 K HA 0.362 4.682 4.320 -0.000 0.000 0.202 46 K C 0.425 177.025 176.600 -0.000 0.000 1.052 46 K CA 1.267 57.647 56.287 0.155 0.000 0.961 46 K CB 0.105 32.818 32.500 0.356 0.000 0.741 46 K HN 0.889 nan 8.250 nan 0.000 0.452 47 A N -0.449 122.287 122.820 -0.140 0.000 2.594 47 A HA 0.649 4.968 4.320 -0.000 0.000 0.295 47 A C -1.622 175.729 177.584 -0.389 0.000 1.071 47 A CA -0.765 51.011 52.037 -0.435 0.000 0.685 47 A CB 1.903 20.331 19.000 -0.953 0.000 1.285 47 A HN -0.092 nan 8.150 nan 0.000 0.405 48 V N 1.125 120.772 119.914 -0.445 0.000 2.656 48 V HA 0.605 4.725 4.120 -0.000 0.000 0.307 48 V C -1.224 174.526 176.094 -0.574 0.000 1.051 48 V CA -0.308 61.749 62.300 -0.405 0.000 0.893 48 V CB 1.474 33.103 31.823 -0.324 0.000 0.999 48 V HN 0.723 nan 8.190 nan 0.000 0.426 49 F N 3.765 123.415 119.950 -0.500 0.000 2.482 49 F HA 0.733 5.260 4.527 -0.000 0.000 0.331 49 F C -0.666 174.878 175.800 -0.427 0.000 1.115 49 F CA -0.624 57.177 58.000 -0.332 0.000 0.955 49 F CB 1.743 40.657 39.000 -0.143 0.000 1.136 49 F HN 0.344 nan 8.300 nan 0.000 0.452 50 Y N 1.216 121.702 120.300 0.310 0.000 2.477 50 Y HA 0.328 4.878 4.550 -0.000 0.000 0.347 50 Y C -0.080 175.958 175.900 0.230 0.000 0.981 50 Y CA -1.713 56.541 58.100 0.256 0.000 1.033 50 Y CB 1.175 39.758 38.460 0.205 0.000 1.245 50 Y HN 0.459 nan 8.280 nan 0.000 0.455 51 N N 4.728 123.610 118.700 0.304 0.000 2.479 51 N HA 0.075 4.815 4.740 -0.000 0.000 0.257 51 N C -1.743 173.887 175.510 0.199 0.000 1.232 51 N CA -1.112 52.031 53.050 0.154 0.000 0.920 51 N CB 0.907 39.455 38.487 0.102 0.000 1.105 51 N HN 0.386 nan 8.380 nan 0.000 0.444 52 P HA -0.155 nan 4.420 nan 0.000 0.218 52 P C 1.125 178.343 177.300 -0.138 0.000 1.148 52 P CA 1.372 64.463 63.100 -0.015 0.000 0.822 52 P CB 0.146 31.791 31.700 -0.091 0.000 0.784 53 S N -0.583 115.085 115.700 -0.054 0.000 2.442 53 S HA -0.075 4.395 4.470 -0.000 0.000 0.236 53 S C 1.683 176.310 174.600 0.045 0.000 1.007 53 S CA 0.862 59.041 58.200 -0.034 0.000 0.965 53 S CB -1.113 62.087 63.200 0.001 0.000 0.773 53 S HN 0.168 nan 8.310 nan 0.000 0.504 54 L N -0.653 120.627 121.223 0.094 0.000 3.229 54 L HA 0.442 4.782 4.340 -0.000 0.000 0.286 54 L C 1.173 178.101 176.870 0.098 0.000 1.239 54 L CA -0.167 54.739 54.840 0.110 0.000 1.035 54 L CB 0.038 42.151 42.059 0.089 0.000 1.408 54 L HN 0.198 nan 8.230 nan 0.000 0.593 55 F N 0.890 120.865 119.950 0.041 0.000 2.134 55 F HA -0.284 4.243 4.527 -0.000 0.000 0.299 55 F C 2.163 177.957 175.800 -0.011 0.000 1.097 55 F CA 1.901 59.932 58.000 0.050 0.000 1.264 55 F CB -0.104 39.018 39.000 0.203 0.000 1.001 55 F HN 0.102 nan 8.300 nan 0.000 0.479 56 F N 1.085 121.056 119.950 0.034 0.000 2.091 56 F HA -0.307 4.220 4.527 -0.000 0.000 0.299 56 F C 2.118 177.803 175.800 -0.193 0.000 1.103 56 F CA 2.095 59.995 58.000 -0.166 0.000 1.228 56 F CB -0.183 38.595 39.000 -0.369 0.000 0.984 56 F HN -0.016 nan 8.300 nan 0.000 0.477 57 E N -0.159 119.910 120.200 -0.219 0.000 2.112 57 E HA -0.171 4.179 4.350 -0.000 0.000 0.190 57 E C 2.137 178.585 176.600 -0.254 0.000 0.979 57 E CA 0.945 57.186 56.400 -0.264 0.000 0.814 57 E CB -0.281 29.383 29.700 -0.059 0.000 0.762 57 E HN 0.435 nan 8.360 nan 0.000 0.460 58 Q N -0.551 119.014 119.800 -0.391 0.000 2.167 58 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 58 Q C 1.926 177.455 176.000 -0.785 0.000 0.970 58 Q CA 1.020 56.390 55.803 -0.722 0.000 0.855 58 Q CB -0.273 27.699 28.738 -1.277 0.000 0.911 58 Q HN 0.418 nan 8.270 nan 0.000 0.438 59 Y N 0.244 120.041 120.300 -0.838 0.000 2.200 59 Y HA -0.293 4.257 4.550 -0.000 0.000 0.290 59 Y C 2.214 177.954 175.900 -0.268 0.000 1.137 59 Y CA 1.576 59.320 58.100 -0.594 0.000 1.163 59 Y CB -0.526 37.570 38.460 -0.605 0.000 0.988 59 Y HN 0.145 nan 8.280 nan 0.000 0.518 60 Y N 0.279 120.389 120.300 -0.316 0.000 2.128 60 Y HA -0.300 4.250 4.550 -0.000 0.000 0.284 60 Y C 2.401 178.118 175.900 -0.305 0.000 1.154 60 Y CA 2.337 60.248 58.100 -0.314 0.000 1.149 60 Y CB -0.481 37.740 38.460 -0.400 0.000 0.976 60 Y HN 0.091 nan 8.280 nan 0.000 0.505 61 T N 1.308 115.674 114.554 -0.313 0.000 2.746 61 T HA -0.221 4.129 4.350 -0.000 0.000 0.267 61 T C 1.712 176.189 174.700 -0.372 0.000 1.039 61 T CA 1.412 63.276 62.100 -0.392 0.000 1.142 61 T CB -0.648 67.991 68.868 -0.381 0.000 0.866 61 T HN 0.303 nan 8.240 nan 0.000 0.444 62 L N 1.404 122.411 121.223 -0.359 0.000 2.012 62 L HA -0.093 4.247 4.340 -0.000 0.000 0.210 62 L C 2.109 178.851 176.870 -0.213 0.000 1.073 62 L CA 1.839 56.547 54.840 -0.219 0.000 0.748 62 L CB -0.559 41.433 42.059 -0.112 0.000 0.891 62 L HN -0.039 nan 8.230 nan 0.000 0.431 63 K N -0.993 119.219 120.400 -0.314 0.000 2.152 63 K HA -0.239 4.081 4.320 -0.000 0.000 0.206 63 K C 2.180 178.671 176.600 -0.182 0.000 1.048 63 K CA 1.667 57.800 56.287 -0.257 0.000 0.933 63 K CB -0.750 31.573 32.500 -0.295 0.000 0.721 63 K HN 0.581 nan 8.250 nan 0.000 0.447 64 H N 1.066 119.937 119.070 -0.331 0.000 2.326 64 H HA 0.043 4.599 4.556 -0.000 0.000 0.301 64 H C 1.996 177.219 175.328 -0.175 0.000 1.081 64 H CA 1.475 57.351 56.048 -0.287 0.000 1.334 64 H CB -0.235 29.299 29.762 -0.380 0.000 1.385 64 H HN 0.002 nan 8.280 nan 0.000 0.504 65 L N -0.132 120.959 121.223 -0.219 0.000 2.012 65 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 65 L C 2.349 179.176 176.870 -0.072 0.000 1.073 65 L CA 0.967 55.728 54.840 -0.133 0.000 0.748 65 L CB -0.477 41.599 42.059 0.029 0.000 0.891 65 L HN 0.343 nan 8.230 nan 0.000 0.431 66 I N -0.103 120.438 120.570 -0.049 0.000 2.127 66 I HA -0.333 3.837 4.170 -0.000 0.000 0.241 66 I C 2.637 178.711 176.117 -0.071 0.000 1.075 66 I CA 1.662 62.947 61.300 -0.025 0.000 1.334 66 I CB -1.192 36.792 38.000 -0.027 0.000 1.040 66 I HN 0.491 nan 8.210 nan 0.000 0.405 67 Q N 1.183 120.914 119.800 -0.114 0.000 2.096 67 Q HA -0.226 4.114 4.340 -0.000 0.000 0.204 67 Q C 1.436 177.355 176.000 -0.136 0.000 0.982 67 Q CA 1.990 57.726 55.803 -0.112 0.000 0.850 67 Q CB -0.048 28.625 28.738 -0.108 0.000 0.901 67 Q HN 0.488 nan 8.270 nan 0.000 0.422 68 N N 0.288 118.852 118.700 -0.226 0.000 2.461 68 N HA -0.053 4.686 4.740 -0.000 0.000 0.188 68 N C -0.387 175.051 175.510 -0.120 0.000 1.134 68 N CA 0.450 53.375 53.050 -0.209 0.000 0.878 68 N CB 0.272 38.541 38.487 -0.362 0.000 0.972 68 N HN 0.202 nan 8.380 nan 0.000 0.456 69 Q N -0.342 119.403 119.800 -0.091 0.000 2.494 69 Q HA -0.260 4.080 4.340 -0.000 0.000 0.266 69 Q C 0.191 176.156 176.000 -0.058 0.000 1.053 69 Q CA 0.871 56.637 55.803 -0.062 0.000 1.029 69 Q CB -1.680 27.019 28.738 -0.065 0.000 1.423 69 Q HN 0.559 nan 8.270 nan 0.000 0.516 70 E N -1.618 118.567 120.200 -0.026 0.000 2.170 70 E HA 0.020 4.370 4.350 -0.000 0.000 0.191 70 E C -0.231 176.269 176.600 -0.166 0.000 0.981 70 E CA 1.012 57.405 56.400 -0.011 0.000 0.830 70 E CB 0.293 30.053 29.700 0.099 0.000 0.775 70 E HN 0.464 nan 8.360 nan 0.000 0.470 71 Y N -0.634 119.748 120.300 0.136 0.000 2.670 71 Y HA 0.212 4.762 4.550 -0.000 0.000 0.334 71 Y C -0.805 175.145 175.900 0.084 0.000 1.185 71 Y CA -1.249 56.950 58.100 0.165 0.000 1.053 71 Y CB 1.826 40.491 38.460 0.342 0.000 1.298 71 Y HN -0.152 nan 8.280 nan 0.000 0.459 72 E N -0.319 120.036 120.200 0.258 0.000 2.383 72 E HA 0.740 5.090 4.350 -0.000 0.000 0.275 72 E C -1.669 175.012 176.600 0.134 0.000 0.918 72 E CA -0.984 55.501 56.400 0.141 0.000 0.764 72 E CB 2.903 32.643 29.700 0.067 0.000 1.252 72 E HN 0.476 nan 8.360 nan 0.000 0.449 73 T N -0.063 114.548 114.554 0.094 0.000 2.932 73 T HA 0.159 4.509 4.350 -0.000 0.000 0.318 73 T C -0.276 174.459 174.700 0.057 0.000 1.265 73 T CA -0.383 61.756 62.100 0.064 0.000 1.036 73 T CB 1.945 70.840 68.868 0.046 0.000 1.209 73 T HN 0.754 nan 8.240 nan 0.000 0.484 74 E N 2.523 122.750 120.200 0.045 0.000 2.127 74 E HA 0.271 4.621 4.350 -0.000 0.000 0.191 74 E C -0.087 176.551 176.600 0.063 0.000 0.964 74 E CA 0.316 56.750 56.400 0.057 0.000 0.832 74 E CB 0.291 30.025 29.700 0.057 0.000 0.790 74 E HN 0.576 nan 8.360 nan 0.000 0.465 75 L N 1.553 122.778 121.223 0.003 0.000 2.342 75 L HA 0.529 4.869 4.340 -0.000 0.000 0.271 75 L C -0.167 176.680 176.870 -0.038 0.000 1.008 75 L CA -0.797 54.037 54.840 -0.011 0.000 0.818 75 L CB 1.961 43.916 42.059 -0.174 0.000 1.296 75 L HN 0.063 nan 8.230 nan 0.000 0.427 79 S N 5.934 121.548 115.700 -0.144 0.000 4.139 79 S HA 0.190 4.660 4.470 -0.000 0.000 0.215 79 S C 0.360 174.537 174.600 -0.704 0.000 1.390 79 S CA -0.286 57.498 58.200 -0.695 0.000 0.885 79 S CB -0.662 61.985 63.200 -0.922 0.000 1.560 79 S HN 0.834 nan 8.310 nan 0.000 0.449 80 N N 0.908 119.346 118.700 -0.438 0.000 2.485 80 N HA 0.281 5.020 4.740 -0.000 0.000 0.280 80 N C -0.619 174.560 175.510 -0.552 0.000 1.205 80 N CA -0.717 52.106 53.050 -0.377 0.000 0.959 80 N CB 0.577 38.948 38.487 -0.193 0.000 1.206 80 N HN 0.258 nan 8.380 nan 0.000 0.545 81 Y N -1.807 118.283 120.300 -0.349 0.000 2.610 81 Y HA 0.274 4.824 4.550 -0.000 0.000 0.254 81 Y C -0.316 175.041 175.900 -0.904 0.000 1.110 81 Y CA -0.490 57.258 58.100 -0.586 0.000 1.238 81 Y CB 0.154 38.410 38.460 -0.340 0.000 1.322 81 Y HN 0.466 nan 8.280 nan 0.000 0.547 82 N N 1.842 120.234 118.700 -0.514 0.000 2.746 82 N HA -0.161 4.579 4.740 -0.000 0.000 0.250 82 N C -1.401 174.007 175.510 -0.170 0.000 1.055 82 N CA 0.580 53.407 53.050 -0.372 0.000 0.699 82 N CB -0.809 37.350 38.487 -0.547 0.000 0.919 82 N HN 0.273 nan 8.380 nan 0.000 0.548 83 Q N -0.834 118.897 119.800 -0.115 0.000 2.290 83 Q HA 0.583 4.923 4.340 -0.000 0.000 0.269 83 Q C 0.864 176.796 176.000 -0.113 0.000 1.016 83 Q CA 0.077 55.827 55.803 -0.089 0.000 0.754 83 Q CB 1.599 30.230 28.738 -0.179 0.000 1.247 83 Q HN 0.270 nan 8.270 nan 0.000 0.451 84 A N 2.513 125.324 122.820 -0.015 0.000 1.892 84 A HA -0.270 4.049 4.320 -0.000 0.000 0.218 84 A C 1.513 179.093 177.584 -0.006 0.000 1.188 84 A CA 2.455 54.493 52.037 0.002 0.000 0.631 84 A CB -0.869 18.154 19.000 0.038 0.000 0.822 84 A HN 0.906 nan 8.150 nan 0.000 0.447 85 H N -1.927 117.126 119.070 -0.028 0.000 2.559 85 H HA 0.315 4.871 4.556 -0.000 0.000 0.273 85 H C 1.221 176.538 175.328 -0.018 0.000 1.000 85 H CA 1.131 57.160 56.048 -0.033 0.000 1.195 85 H CB -0.221 29.508 29.762 -0.055 0.000 1.368 85 H HN 0.405 nan 8.280 nan 0.000 0.592 86 L N 0.202 121.156 121.223 -0.448 0.000 2.672 86 L HA 0.275 4.614 4.340 -0.000 0.000 0.236 86 L C 0.009 176.804 176.870 -0.126 0.000 1.092 86 L CA -0.071 54.593 54.840 -0.293 0.000 0.887 86 L CB 0.290 42.148 42.059 -0.334 0.000 1.168 86 L HN 0.449 nan 8.230 nan 0.000 0.502 87 E N -0.598 119.540 120.200 -0.104 0.000 2.390 87 E HA 0.157 4.507 4.350 -0.000 0.000 0.280 87 E C -1.193 175.389 176.600 -0.031 0.000 0.992 87 E CA -0.796 55.566 56.400 -0.064 0.000 0.790 87 E CB 1.132 30.812 29.700 -0.032 0.000 1.248 87 E HN -0.113 nan 8.360 nan 0.000 0.447 88 N N 1.605 120.286 118.700 -0.031 0.000 2.447 88 N HA -0.077 4.662 4.740 -0.000 0.000 0.263 88 N C 0.597 176.153 175.510 0.077 0.000 1.226 88 N CA 0.589 53.641 53.050 0.005 0.000 0.906 88 N CB 1.293 39.764 38.487 -0.027 0.000 1.060 88 N HN 0.785 nan 8.380 nan 0.000 0.468 89 E N 3.475 123.698 120.200 0.038 0.000 2.047 89 E HA -0.222 4.128 4.350 -0.000 0.000 0.191 89 E C 1.258 177.886 176.600 0.047 0.000 0.987 89 E CA 0.934 57.358 56.400 0.039 0.000 0.799 89 E CB -0.043 29.667 29.700 0.017 0.000 0.752 89 E HN 0.653 nan 8.360 nan 0.000 0.449 90 N N -0.518 118.196 118.700 0.023 0.000 2.381 90 N HA -0.149 4.591 4.740 -0.000 0.000 0.182 90 N C 1.756 177.262 175.510 -0.007 0.000 1.025 90 N CA 0.685 53.731 53.050 -0.006 0.000 0.888 90 N CB -0.094 38.361 38.487 -0.052 0.000 0.965 90 N HN 0.201 nan 8.380 nan 0.000 0.438 91 F N 1.508 121.386 119.950 -0.120 0.000 2.146 91 F HA -0.121 4.406 4.527 -0.000 0.000 0.298 91 F C 2.084 177.917 175.800 0.054 0.000 1.096 91 F CA 1.032 58.977 58.000 -0.091 0.000 1.275 91 F CB -0.409 38.564 39.000 -0.045 0.000 1.008 91 F HN -0.205 nan 8.300 nan 0.000 0.480 92 V N 0.824 120.773 119.914 0.058 0.000 2.358 92 V HA -0.269 3.850 4.120 -0.000 0.000 0.246 92 V C 2.318 178.403 176.094 -0.016 0.000 1.047 92 V CA 2.186 64.461 62.300 -0.042 0.000 1.035 92 V CB -0.699 31.141 31.823 0.028 0.000 0.658 92 V HN 0.269 nan 8.190 nan 0.000 0.452 93 K N 0.442 120.854 120.400 0.021 0.000 2.148 93 K HA -0.111 4.209 4.320 -0.000 0.000 0.204 93 K C 1.918 178.561 176.600 0.071 0.000 1.050 93 K CA 1.807 58.126 56.287 0.052 0.000 0.942 93 K CB -0.288 32.237 32.500 0.042 0.000 0.724 93 K HN 0.683 nan 8.250 nan 0.000 0.446 94 T N -2.225 112.351 114.554 0.037 0.000 3.069 94 T HA 0.064 4.414 4.350 -0.000 0.000 0.252 94 T C 1.321 176.072 174.700 0.085 0.000 1.053 94 T CA -0.454 61.702 62.100 0.093 0.000 0.964 94 T CB -0.274 68.682 68.868 0.148 0.000 1.005 94 T HN 0.053 nan 8.240 nan 0.000 0.532 95 F N 2.205 122.031 119.950 -0.208 0.000 2.063 95 F HA -0.204 4.323 4.527 -0.000 0.000 0.298 95 F C 1.597 177.253 175.800 -0.239 0.000 1.105 95 F CA 1.551 59.335 58.000 -0.360 0.000 1.215 95 F CB -0.459 38.142 39.000 -0.666 0.000 0.972 95 F HN 0.224 nan 8.300 nan 0.000 0.483 96 Y N -0.246 120.113 120.300 0.099 0.000 2.616 96 Y HA -0.123 4.427 4.550 -0.000 0.000 0.296 96 Y C 1.923 177.765 175.900 -0.097 0.000 1.154 96 Y CA 0.805 58.909 58.100 0.006 0.000 1.325 96 Y CB -0.402 38.101 38.460 0.072 0.000 1.007 96 Y HN 0.097 nan 8.280 nan 0.000 0.542 97 D N -2.032 118.362 120.400 -0.010 0.000 2.327 97 D HA -0.055 4.585 4.640 -0.000 0.000 0.205 97 D C 1.076 177.160 176.300 -0.360 0.000 0.989 97 D CA 0.922 54.840 54.000 -0.136 0.000 0.873 97 D CB 0.018 40.743 40.800 -0.124 0.000 0.955 97 D HN 0.363 nan 8.370 nan 0.000 0.515 98 Y N -1.017 118.998 120.300 -0.476 0.000 2.503 98 Y HA 0.169 4.719 4.550 -0.000 0.000 0.277 98 Y C 0.388 175.593 175.900 -1.159 0.000 1.102 98 Y CA 0.286 57.903 58.100 -0.805 0.000 1.261 98 Y CB 0.497 38.348 38.460 -1.015 0.000 1.096 98 Y HN -0.211 nan 8.280 nan 0.000 0.546 99 F N -0.561 119.138 119.950 -0.418 0.000 2.622 99 F HA 0.394 4.921 4.527 -0.000 0.000 0.338 99 F C -2.197 173.417 175.800 -0.310 0.000 1.334 99 F CA -2.852 54.815 58.000 -0.555 0.000 1.179 99 F CB 0.709 39.111 39.000 -0.996 0.000 1.471 99 F HN -0.150 nan 8.300 nan 0.000 0.576 100 P HA -0.171 nan 4.420 nan 0.000 0.218 100 P C 0.879 178.271 177.300 0.153 0.000 1.146 100 P CA 1.485 64.638 63.100 0.088 0.000 0.813 100 P CB 0.173 31.903 31.700 0.051 0.000 0.778 101 D N -2.108 118.415 120.400 0.206 0.000 2.363 101 D HA 0.227 4.866 4.640 -0.000 0.000 0.214 101 D C 0.522 177.004 176.300 0.303 0.000 1.093 101 D CA -0.300 53.843 54.000 0.238 0.000 0.837 101 D CB -0.274 40.680 40.800 0.256 0.000 0.948 101 D HN 0.033 nan 8.370 nan 0.000 0.507 102 A N -0.238 122.769 122.820 0.313 0.000 2.282 102 A HA 0.718 5.038 4.320 -0.000 0.000 0.324 102 A C -1.051 176.751 177.584 0.363 0.000 1.119 102 A CA -0.659 51.644 52.037 0.443 0.000 0.880 102 A CB 0.923 20.270 19.000 0.578 0.000 1.294 102 A HN 0.242 nan 8.150 nan 0.000 0.493 103 H N -1.239 118.103 119.070 0.455 0.000 2.747 103 H HA 0.538 5.094 4.556 -0.000 0.000 0.371 103 H C -1.221 174.071 175.328 -0.060 0.000 1.161 103 H CA -0.584 55.698 56.048 0.391 0.000 1.167 103 H CB 1.428 31.484 29.762 0.490 0.000 1.732 103 H HN 0.419 nan 8.280 nan 0.000 0.544 104 L N 2.292 123.464 121.223 -0.084 0.000 2.315 104 L HA 0.241 4.581 4.340 -0.000 0.000 0.283 104 L C 1.540 178.473 176.870 0.105 0.000 1.089 104 L CA 0.481 55.085 54.840 -0.392 0.000 0.833 104 L CB 0.506 42.386 42.059 -0.299 0.000 1.170 104 L HN 1.004 nan 8.230 nan 0.000 0.442 105 G N 3.458 112.345 108.800 0.146 0.000 2.450 105 G HA2 -0.337 3.622 3.960 -0.000 0.000 0.220 105 G HA3 -0.337 3.622 3.960 -0.000 0.000 0.220 105 G C 1.363 176.543 174.900 0.465 0.000 1.130 105 G CA 0.814 46.180 45.100 0.443 0.000 0.760 105 G HN 0.741 nan 8.290 nan 0.000 0.557 106 Y N 1.338 121.739 120.300 0.168 0.000 2.333 106 Y HA -0.115 4.435 4.550 -0.000 0.000 0.290 106 Y C 2.166 178.156 175.900 0.150 0.000 1.144 106 Y CA 1.264 59.449 58.100 0.143 0.000 1.228 106 Y CB 0.203 38.682 38.460 0.031 0.000 0.985 106 Y HN 0.170 nan 8.280 nan 0.000 0.542 107 D N -0.420 120.013 120.400 0.055 0.000 2.309 107 D HA -0.155 4.485 4.640 -0.000 0.000 0.212 107 D C 1.376 177.455 176.300 -0.370 0.000 0.968 107 D CA 1.326 55.212 54.000 -0.190 0.000 0.882 107 D CB -0.239 40.425 40.800 -0.226 0.000 0.918 107 D HN 0.422 nan 8.370 nan 0.000 0.503 108 F N -1.222 118.760 119.950 0.053 0.000 2.453 108 F HA 0.110 4.637 4.527 -0.000 0.000 0.284 108 F C 1.929 177.725 175.800 -0.007 0.000 1.065 108 F CA -0.320 57.697 58.000 0.028 0.000 1.411 108 F CB -0.328 38.714 39.000 0.070 0.000 1.131 108 F HN -0.180 nan 8.300 nan 0.000 0.582 109 F N 2.608 122.571 119.950 0.021 0.000 2.126 109 F HA -0.214 4.313 4.527 -0.000 0.000 0.299 109 F C 2.480 178.197 175.800 -0.138 0.000 1.096 109 F CA 1.810 59.760 58.000 -0.083 0.000 1.255 109 F CB -0.393 38.543 39.000 -0.106 0.000 0.997 109 F HN -0.102 nan 8.300 nan 0.000 0.479 110 K N -0.540 119.757 120.400 -0.171 0.000 2.442 110 K HA -0.131 4.188 4.320 -0.000 0.000 0.198 110 K C 1.419 177.947 176.600 -0.120 0.000 1.042 110 K CA 0.896 57.017 56.287 -0.277 0.000 0.958 110 K CB -0.375 31.721 32.500 -0.673 0.000 0.766 110 K HN 0.303 nan 8.250 nan 0.000 0.474 111 Q N 0.961 120.699 119.800 -0.102 0.000 2.297 111 Q HA 0.069 4.409 4.340 -0.000 0.000 0.204 111 Q C 0.718 176.687 176.000 -0.052 0.000 0.962 111 Q CA 0.712 56.480 55.803 -0.060 0.000 0.879 111 Q CB 0.060 28.774 28.738 -0.041 0.000 0.947 111 Q HN 0.422 nan 8.270 nan 0.000 0.462 112 L N 1.772 122.932 121.223 -0.105 0.000 2.449 112 L HA 0.219 4.559 4.340 -0.000 0.000 0.255 112 L C 1.526 178.475 176.870 0.132 0.000 1.167 112 L CA -0.251 54.549 54.840 -0.067 0.000 1.090 112 L CB 0.262 42.135 42.059 -0.310 0.000 1.385 112 L HN 0.031 nan 8.230 nan 0.000 0.411 113 K N 1.010 121.513 120.400 0.172 0.000 2.044 113 K HA -0.217 4.103 4.320 -0.000 0.000 0.210 113 K C 1.254 178.016 176.600 0.270 0.000 1.049 113 K CA 1.933 58.336 56.287 0.194 0.000 0.927 113 K CB 0.295 32.890 32.500 0.159 0.000 0.713 113 K HN 0.498 nan 8.250 nan 0.000 0.443 114 D N -0.359 120.254 120.400 0.355 0.000 2.144 114 D HA -0.158 4.481 4.640 -0.000 0.000 0.199 114 D C 1.633 178.248 176.300 0.525 0.000 0.984 114 D CA 0.914 55.168 54.000 0.424 0.000 0.834 114 D CB -0.196 40.840 40.800 0.394 0.000 0.955 114 D HN 0.209 nan 8.370 nan 0.000 0.465 115 F N 1.533 121.742 119.950 0.431 0.000 2.259 115 F HA -0.072 4.455 4.527 -0.000 0.000 0.298 115 F C 1.946 177.887 175.800 0.234 0.000 1.088 115 F CA 0.727 58.891 58.000 0.272 0.000 1.358 115 F CB -0.183 38.936 39.000 0.198 0.000 1.040 115 F HN -0.180 nan 8.300 nan 0.000 0.505 116 N N 1.015 119.833 118.700 0.196 0.000 2.069 116 N HA -0.180 4.560 4.740 -0.000 0.000 0.191 116 N C 1.912 177.656 175.510 0.390 0.000 1.031 116 N CA 1.830 55.112 53.050 0.386 0.000 0.852 116 N CB -0.599 38.128 38.487 0.401 0.000 1.018 116 N HN 0.326 nan 8.380 nan 0.000 0.423 117 A N -0.676 122.318 122.820 0.290 0.000 1.933 117 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 117 A C 2.251 179.966 177.584 0.218 0.000 1.175 117 A CA 1.293 53.482 52.037 0.254 0.000 0.628 117 A CB -1.165 17.957 19.000 0.204 0.000 0.814 117 A HN 0.556 nan 8.150 nan 0.000 0.444 118 Y N -0.758 119.512 120.300 -0.050 0.000 2.145 118 Y HA -0.240 4.310 4.550 -0.000 0.000 0.286 118 Y C 2.030 177.907 175.900 -0.038 0.000 1.145 118 Y CA 2.256 60.233 58.100 -0.205 0.000 1.148 118 Y CB -0.504 37.421 38.460 -0.892 0.000 0.981 118 Y HN 0.354 nan 8.280 nan 0.000 0.507 119 F N 1.181 121.058 119.950 -0.122 0.000 2.075 119 F HA -0.186 4.341 4.527 -0.000 0.000 0.297 119 F C 2.149 177.966 175.800 0.028 0.000 1.113 119 F CA 1.920 59.868 58.000 -0.087 0.000 1.218 119 F CB -0.446 38.565 39.000 0.018 0.000 0.984 119 F HN -0.150 nan 8.300 nan 0.000 0.472 120 K N 0.220 120.711 120.400 0.152 0.000 2.032 120 K HA -0.247 4.073 4.320 -0.000 0.000 0.209 120 K C 2.189 178.803 176.600 0.024 0.000 1.048 120 K CA 1.981 58.310 56.287 0.071 0.000 0.927 120 K CB -1.448 31.225 32.500 0.289 0.000 0.712 120 K HN 0.436 nan 8.250 nan 0.000 0.441 121 F N 1.457 121.419 119.950 0.021 0.000 2.095 121 F HA -0.260 4.267 4.527 -0.000 0.000 0.298 121 F C 2.269 178.099 175.800 0.050 0.000 1.104 121 F CA 1.744 59.805 58.000 0.101 0.000 1.232 121 F CB -0.179 38.826 39.000 0.008 0.000 0.987 121 F HN 0.177 nan 8.300 nan 0.000 0.475 122 H N -0.729 118.222 119.070 -0.197 0.000 2.389 122 H HA -0.115 4.441 4.556 -0.000 0.000 0.299 122 H C 2.003 177.164 175.328 -0.277 0.000 1.081 122 H CA 1.649 57.549 56.048 -0.247 0.000 1.345 122 H CB -0.302 29.224 29.762 -0.393 0.000 1.393 122 H HN 0.341 nan 8.280 nan 0.000 0.520 123 E N 0.884 120.855 120.200 -0.382 0.000 2.028 123 E HA -0.082 4.268 4.350 -0.000 0.000 0.190 123 E C 2.041 178.436 176.600 -0.341 0.000 0.984 123 E CA 1.145 57.273 56.400 -0.453 0.000 0.800 123 E CB -0.393 28.774 29.700 -0.889 0.000 0.758 123 E HN 0.465 nan 8.360 nan 0.000 0.448 124 I N -0.464 119.882 120.570 -0.373 0.000 2.142 124 I HA -0.259 3.911 4.170 -0.000 0.000 0.240 124 I C 1.858 177.586 176.117 -0.649 0.000 1.078 124 I CA 1.441 62.437 61.300 -0.507 0.000 1.343 124 I CB -0.305 37.348 38.000 -0.579 0.000 1.046 124 I HN 0.178 nan 8.210 nan 0.000 0.405 125 Y N -1.317 118.629 120.300 -0.591 0.000 2.490 125 Y HA 0.048 4.597 4.550 -0.000 0.000 0.285 125 Y C 1.459 176.696 175.900 -1.105 0.000 1.117 125 Y CA 0.555 58.116 58.100 -0.899 0.000 1.262 125 Y CB 0.094 37.786 38.460 -1.280 0.000 1.043 125 Y HN 0.024 nan 8.280 nan 0.000 0.553 126 F N -1.269 118.501 119.950 -0.299 0.000 2.746 126 F HA 0.228 4.754 4.527 -0.000 0.000 0.320 126 F C 0.726 176.411 175.800 -0.192 0.000 1.097 126 F CA -0.368 57.486 58.000 -0.244 0.000 1.195 126 F CB -0.059 38.770 39.000 -0.284 0.000 1.056 126 F HN -0.048 nan 8.300 nan 0.000 0.562 127 N N 1.782 120.426 118.700 -0.094 0.000 2.725 127 N HA -0.232 4.508 4.740 -0.000 0.000 0.249 127 N C -0.588 174.894 175.510 -0.048 0.000 1.103 127 N CA 0.157 53.153 53.050 -0.091 0.000 0.707 127 N CB -0.558 37.882 38.487 -0.078 0.000 1.043 127 N HN 0.484 nan 8.380 nan 0.000 0.553 128 Q N 0.929 120.704 119.800 -0.042 0.000 2.400 128 Q HA 0.312 4.652 4.340 -0.000 0.000 0.255 128 Q C -0.447 175.508 176.000 -0.074 0.000 1.008 128 Q CA -0.324 55.466 55.803 -0.023 0.000 0.841 128 Q CB 1.813 30.566 28.738 0.025 0.000 1.220 128 Q HN 0.209 nan 8.270 nan 0.000 0.474 129 R N 3.388 123.878 120.500 -0.017 0.000 2.494 129 R HA 0.441 4.780 4.340 -0.000 0.000 0.305 129 R C -0.152 176.268 176.300 0.200 0.000 0.959 129 R CA -0.613 55.520 56.100 0.055 0.000 0.864 129 R CB 0.946 31.291 30.300 0.075 0.000 1.159 129 R HN 0.708 nan 8.270 nan 0.000 0.446 130 I N 0.734 121.532 120.570 0.379 0.000 2.882 130 I HA 0.267 4.437 4.170 -0.000 0.000 0.286 130 I C 0.504 176.849 176.117 0.380 0.000 1.139 130 I CA -0.596 60.951 61.300 0.411 0.000 1.379 130 I CB 1.095 39.444 38.000 0.582 0.000 1.410 130 I HN 0.623 nan 8.210 nan 0.000 0.594 131 T N 1.104 115.855 114.554 0.329 0.000 2.824 131 T HA 0.243 4.593 4.350 -0.000 0.000 0.277 131 T C 1.035 175.904 174.700 0.282 0.000 0.975 131 T CA -0.332 61.943 62.100 0.291 0.000 0.966 131 T CB 1.350 70.400 68.868 0.303 0.000 1.054 131 T HN 0.680 nan 8.240 nan 0.000 0.533 132 S N 0.561 116.384 115.700 0.206 0.000 2.400 132 S HA -0.021 4.449 4.470 -0.000 0.000 0.232 132 S C 2.352 177.012 174.600 0.098 0.000 1.025 132 S CA 1.252 59.534 58.200 0.136 0.000 0.993 132 S CB -1.119 62.120 63.200 0.065 0.000 0.808 132 S HN 0.943 nan 8.310 nan 0.000 0.478 133 G N 1.391 110.241 108.800 0.083 0.000 2.440 133 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.218 133 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.218 133 G C 1.409 176.341 174.900 0.053 0.000 1.154 133 G CA 1.172 46.286 45.100 0.024 0.000 0.767 133 G HN 0.464 nan 8.290 nan 0.000 0.552 134 V N -0.369 119.638 119.914 0.154 0.000 2.453 134 V HA 0.035 4.155 4.120 -0.000 0.000 0.247 134 V C 1.709 177.942 176.094 0.233 0.000 1.048 134 V CA 0.543 62.957 62.300 0.189 0.000 1.049 134 V CB -0.730 31.280 31.823 0.312 0.000 0.672 134 V HN 0.408 nan 8.190 nan 0.000 0.457 138 A N 0.832 123.527 122.820 -0.208 0.000 1.898 138 A HA -0.013 4.306 4.320 -0.000 0.000 0.216 138 A C 1.918 179.394 177.584 -0.180 0.000 1.181 138 A CA 2.474 54.313 52.037 -0.330 0.000 0.620 138 A CB -0.577 18.208 19.000 -0.358 0.000 0.819 138 A HN 0.422 nan 8.150 nan 0.000 0.442 139 V N -0.187 119.707 119.914 -0.033 0.000 2.427 139 V HA -0.190 3.930 4.120 -0.000 0.000 0.248 139 V C 3.016 179.214 176.094 0.174 0.000 1.051 139 V CA 1.685 64.058 62.300 0.122 0.000 1.048 139 V CB -1.142 30.876 31.823 0.324 0.000 0.666 139 V HN 0.601 nan 8.190 nan 0.000 0.456 140 A N 0.009 122.956 122.820 0.213 0.000 1.933 140 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 140 A C 2.175 179.874 177.584 0.191 0.000 1.175 140 A CA 1.855 54.022 52.037 0.217 0.000 0.628 140 A CB -0.495 18.398 19.000 -0.178 0.000 0.814 140 A HN 0.521 nan 8.150 nan 0.000 0.444 141 I N -0.524 120.045 120.570 -0.001 0.000 2.286 141 I HA -0.206 3.964 4.170 -0.000 0.000 0.245 141 I C 2.888 178.948 176.117 -0.096 0.000 1.104 141 I CA 0.928 62.176 61.300 -0.086 0.000 1.397 141 I CB -0.327 37.518 38.000 -0.259 0.000 1.072 141 I HN 0.343 nan 8.210 nan 0.000 0.417 142 A N 0.691 123.461 122.820 -0.085 0.000 2.019 142 A HA -0.095 4.225 4.320 -0.000 0.000 0.219 142 A C 2.191 179.815 177.584 0.066 0.000 1.164 142 A CA 1.222 53.248 52.037 -0.018 0.000 0.644 142 A CB -0.621 18.425 19.000 0.078 0.000 0.805 142 A HN 0.425 nan 8.150 nan 0.000 0.449 143 L N -1.857 119.407 121.223 0.069 0.000 2.558 143 L HA 0.190 4.530 4.340 -0.000 0.000 0.225 143 L C 1.693 178.518 176.870 -0.075 0.000 1.128 143 L CA 0.641 55.501 54.840 0.033 0.000 0.868 143 L CB 0.030 42.153 42.059 0.106 0.000 1.006 143 L HN 0.581 nan 8.230 nan 0.000 0.454 144 G N -1.719 107.044 108.800 -0.063 0.000 2.184 144 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.206 144 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.206 144 G C -0.041 174.759 174.900 -0.167 0.000 0.995 144 G CA -0.651 44.371 45.100 -0.129 0.000 0.651 144 G HN 0.152 nan 8.290 nan 0.000 0.511 145 Y N 0.839 121.115 120.300 -0.040 0.000 2.411 145 Y HA 0.481 5.031 4.550 -0.000 0.000 0.333 145 Y C 1.636 177.507 175.900 -0.048 0.000 1.186 145 Y CA 0.348 58.420 58.100 -0.047 0.000 1.381 145 Y CB 0.875 39.278 38.460 -0.096 0.000 1.273 145 Y HN -0.082 nan 8.280 nan 0.000 0.546 146 K N 1.182 121.655 120.400 0.121 0.000 2.399 146 K HA 0.152 4.471 4.320 -0.000 0.000 0.196 146 K C -0.516 176.112 176.600 0.047 0.000 1.103 146 K CA 0.371 56.691 56.287 0.056 0.000 0.986 146 K CB 0.705 33.229 32.500 0.039 0.000 0.952 146 K HN 0.718 nan 8.250 nan 0.000 0.541 147 E N 1.418 121.683 120.200 0.109 0.000 2.182 147 E HA 0.386 4.736 4.350 -0.000 0.000 0.258 147 E C -0.753 175.890 176.600 0.072 0.000 0.879 147 E CA -0.241 56.216 56.400 0.095 0.000 0.754 147 E CB 1.892 31.749 29.700 0.262 0.000 1.162 147 E HN -0.003 nan 8.360 nan 0.000 0.419 148 I N 3.047 123.554 120.570 -0.104 0.000 2.354 148 I HA 0.291 4.461 4.170 -0.000 0.000 0.292 148 I C -0.822 175.188 176.117 -0.179 0.000 0.989 148 I CA -0.861 60.370 61.300 -0.115 0.000 1.188 148 I CB 0.789 38.685 38.000 -0.173 0.000 1.342 148 I HN 0.435 nan 8.210 nan 0.000 0.457 149 Y N 6.390 126.649 120.300 -0.069 0.000 2.342 149 Y HA 0.516 5.066 4.550 -0.000 0.000 0.338 149 Y C -0.149 175.678 175.900 -0.121 0.000 0.965 149 Y CA -0.674 57.393 58.100 -0.055 0.000 1.159 149 Y CB 1.270 39.648 38.460 -0.137 0.000 1.157 149 Y HN 0.319 nan 8.280 nan 0.000 0.486 150 L N 3.952 125.175 121.223 -0.000 0.000 2.325 150 L HA 0.719 5.058 4.340 -0.000 0.000 0.279 150 L C -0.062 176.765 176.870 -0.072 0.000 1.054 150 L CA -0.465 54.344 54.840 -0.053 0.000 0.804 150 L CB 1.578 43.599 42.059 -0.064 0.000 1.200 150 L HN 0.716 nan 8.230 nan 0.000 0.436 151 S N -0.428 115.213 115.700 -0.099 0.000 2.596 151 S HA 0.680 5.149 4.470 -0.000 0.000 0.270 151 S C 0.290 174.810 174.600 -0.133 0.000 1.155 151 S CA -0.178 57.947 58.200 -0.126 0.000 0.827 151 S CB 1.675 64.790 63.200 -0.143 0.000 1.130 151 S HN 1.103 nan 8.310 nan 0.000 0.467 152 G N 0.354 109.061 108.800 -0.154 0.000 2.203 152 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.263 152 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.263 152 G C -0.152 174.626 174.900 -0.203 0.000 1.012 152 G CA 0.578 45.578 45.100 -0.165 0.000 0.749 152 G HN 0.983 nan 8.290 nan 0.000 0.512 153 I N 0.466 120.892 120.570 -0.239 0.000 2.371 153 I HA 0.336 4.505 4.170 -0.000 0.000 0.282 153 I C -0.501 175.301 176.117 -0.524 0.000 1.031 153 I CA -0.506 60.582 61.300 -0.354 0.000 1.180 153 I CB 1.409 39.213 38.000 -0.327 0.000 1.336 153 I HN 0.010 nan 8.210 nan 0.000 0.467 154 D N 5.804 125.911 120.400 -0.488 0.000 2.720 154 D HA 0.214 4.854 4.640 -0.000 0.000 0.285 154 D C -0.020 176.167 176.300 -0.187 0.000 1.359 154 D CA -0.254 53.520 54.000 -0.376 0.000 0.818 154 D CB 0.112 40.815 40.800 -0.161 0.000 1.108 154 D HN 0.382 nan 8.370 nan 0.000 0.474 155 F N 0.069 120.075 119.950 0.093 0.000 3.054 155 F HA -0.371 4.156 4.527 -0.000 0.000 0.264 155 F C -0.160 175.841 175.800 0.335 0.000 0.956 155 F CA 0.304 58.430 58.000 0.211 0.000 0.882 155 F CB -2.576 36.508 39.000 0.139 0.000 0.841 155 F HN 0.059 nan 8.300 nan 0.000 0.720 191 N N 0.453 118.994 118.700 -0.265 0.000 2.166 191 N HA -0.157 4.583 4.740 -0.000 0.000 0.186 191 N C 0.605 176.037 175.510 -0.129 0.000 1.019 191 N CA 1.741 54.653 53.050 -0.231 0.000 0.856 191 N CB 0.148 38.554 38.487 -0.135 0.000 0.993 191 N HN 0.562 nan 8.380 nan 0.000 0.426 192 T N 0.998 115.520 114.554 -0.054 0.000 2.652 192 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 192 T C 1.186 175.940 174.700 0.091 0.000 1.039 192 T CA 1.303 63.418 62.100 0.026 0.000 1.153 192 T CB -0.359 68.539 68.868 0.050 0.000 0.863 192 T HN 0.179 nan 8.240 nan 0.000 0.428 193 D N 0.760 121.231 120.400 0.118 0.000 2.097 193 D HA -0.011 4.629 4.640 -0.000 0.000 0.195 193 D C 2.098 178.482 176.300 0.140 0.000 0.989 193 D CA 0.713 54.838 54.000 0.207 0.000 0.827 193 D CB -0.415 40.593 40.800 0.346 0.000 0.966 193 D HN 0.356 nan 8.370 nan 0.000 0.456 194 I N 0.722 121.284 120.570 -0.013 0.000 2.127 194 I HA -0.255 3.915 4.170 -0.000 0.000 0.241 194 I C 2.240 178.343 176.117 -0.024 0.000 1.075 194 I CA 1.032 62.269 61.300 -0.104 0.000 1.334 194 I CB -0.154 37.565 38.000 -0.470 0.000 1.040 194 I HN -0.095 nan 8.210 nan 0.000 0.405 195 K N 0.953 121.349 120.400 -0.007 0.000 2.147 195 K HA -0.072 4.248 4.320 -0.000 0.000 0.205 195 K C 2.157 178.824 176.600 0.112 0.000 1.049 195 K CA 1.464 57.793 56.287 0.070 0.000 0.936 195 K CB -0.566 31.998 32.500 0.108 0.000 0.722 195 K HN 0.353 nan 8.250 nan 0.000 0.446 196 A N 1.273 124.192 122.820 0.165 0.000 1.898 196 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 196 A C 2.331 180.015 177.584 0.168 0.000 1.181 196 A CA 1.065 53.240 52.037 0.230 0.000 0.620 196 A CB -0.566 18.709 19.000 0.458 0.000 0.819 196 A HN 0.173 nan 8.150 nan 0.000 0.442 197 L N -0.610 120.678 121.223 0.108 0.000 2.046 197 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 197 L C 2.585 179.453 176.870 -0.003 0.000 1.077 197 L CA 1.633 56.490 54.840 0.027 0.000 0.747 197 L CB -0.648 41.432 42.059 0.036 0.000 0.896 197 L HN 0.480 nan 8.230 nan 0.000 0.432 198 E N -0.425 119.784 120.200 0.016 0.000 2.153 198 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 198 E C 2.020 178.601 176.600 -0.032 0.000 0.988 198 E CA 1.184 57.577 56.400 -0.011 0.000 0.811 198 E CB -0.147 29.560 29.700 0.011 0.000 0.746 198 E HN 0.388 nan 8.360 nan 0.000 0.466 199 F N 1.370 121.221 119.950 -0.164 0.000 2.186 199 F HA -0.122 4.405 4.527 -0.000 0.000 0.299 199 F C 1.864 177.553 175.800 -0.185 0.000 1.090 199 F CA 1.058 58.919 58.000 -0.231 0.000 1.307 199 F CB 0.040 38.716 39.000 -0.540 0.000 1.019 199 F HN -0.093 nan 8.300 nan 0.000 0.489 200 L N -0.136 121.088 121.223 0.002 0.000 2.056 200 L HA -0.174 4.165 4.340 -0.000 0.000 0.207 200 L C 2.378 179.183 176.870 -0.108 0.000 1.078 200 L CA 1.493 56.305 54.840 -0.047 0.000 0.749 200 L CB -0.739 41.217 42.059 -0.173 0.000 0.901 200 L HN 0.147 nan 8.230 nan 0.000 0.433 201 E N 0.249 120.369 120.200 -0.133 0.000 2.051 201 E HA -0.282 4.068 4.350 -0.000 0.000 0.192 201 E C 2.155 178.640 176.600 -0.192 0.000 0.991 201 E CA 1.320 57.635 56.400 -0.142 0.000 0.799 201 E CB -0.056 29.567 29.700 -0.129 0.000 0.748 201 E HN 0.325 nan 8.360 nan 0.000 0.449 202 K N 0.422 120.669 120.400 -0.254 0.000 2.032 202 K HA -0.168 4.152 4.320 -0.000 0.000 0.209 202 K C 2.242 178.596 176.600 -0.410 0.000 1.048 202 K CA 1.890 57.993 56.287 -0.308 0.000 0.927 202 K CB -0.145 32.152 32.500 -0.337 0.000 0.712 202 K HN 0.117 nan 8.250 nan 0.000 0.441 203 T N -1.818 112.355 114.554 -0.634 0.000 3.037 203 T HA 0.028 4.378 4.350 -0.000 0.000 0.251 203 T C 0.788 175.001 174.700 -0.811 0.000 1.079 203 T CA 0.080 61.712 62.100 -0.781 0.000 1.067 203 T CB 0.026 68.242 68.868 -1.087 0.000 0.948 203 T HN 0.297 nan 8.240 nan 0.000 0.496 204 Y N 0.746 120.934 120.300 -0.187 0.000 2.500 204 Y HA 0.514 5.064 4.550 -0.000 0.000 0.246 204 Y C 0.524 176.353 175.900 -0.118 0.000 1.146 204 Y CA -1.196 56.825 58.100 -0.131 0.000 1.230 204 Y CB 0.259 38.642 38.460 -0.129 0.000 1.214 204 Y HN 0.092 nan 8.280 nan 0.000 0.526 205 K N 1.046 121.409 120.400 -0.063 0.000 3.278 205 K HA -0.210 4.110 4.320 -0.000 0.000 0.270 205 K C -0.345 176.225 176.600 -0.049 0.000 0.955 205 K CA 0.874 57.120 56.287 -0.069 0.000 0.723 205 K CB -2.134 30.330 32.500 -0.060 0.000 1.382 205 K HN 0.627 nan 8.250 nan 0.000 0.461 206 I N -3.075 117.460 120.570 -0.058 0.000 2.566 206 I HA 0.522 4.692 4.170 -0.000 0.000 0.303 206 I C 0.223 176.251 176.117 -0.148 0.000 0.983 206 I CA -1.087 60.167 61.300 -0.077 0.000 1.235 206 I CB 1.597 39.553 38.000 -0.073 0.000 1.386 206 I HN -0.093 nan 8.210 nan 0.000 0.494 207 K N 5.327 125.614 120.400 -0.190 0.000 2.213 207 K HA 0.616 4.936 4.320 -0.000 0.000 0.270 207 K C -1.434 174.847 176.600 -0.532 0.000 1.002 207 K CA -0.358 55.710 56.287 -0.365 0.000 0.868 207 K CB 0.936 33.239 32.500 -0.329 0.000 1.093 207 K HN 0.733 nan 8.250 nan 0.000 0.454 208 L N 5.257 126.112 121.223 -0.614 0.000 2.334 208 L HA 0.538 4.877 4.340 -0.000 0.000 0.276 208 L C -0.819 175.604 176.870 -0.744 0.000 1.014 208 L CA -1.052 53.467 54.840 -0.534 0.000 0.815 208 L CB 1.074 42.965 42.059 -0.280 0.000 1.268 208 L HN 0.623 nan 8.230 nan 0.000 0.428 209 Y N 0.660 120.765 120.300 -0.326 0.000 2.545 209 Y HA 0.457 5.007 4.550 -0.000 0.000 0.348 209 Y C -0.320 175.479 175.900 -0.167 0.000 1.002 209 Y CA -0.688 57.240 58.100 -0.286 0.000 1.039 209 Y CB 2.121 40.282 38.460 -0.499 0.000 1.271 209 Y HN 0.487 nan 8.280 nan 0.000 0.467 210 C N 3.646 122.996 119.300 0.083 0.000 2.322 210 C HA 0.527 4.987 4.460 -0.000 0.000 0.324 210 C C 0.765 175.766 174.990 0.020 0.000 1.284 210 C CA -0.467 58.569 59.018 0.030 0.000 1.606 210 C CB -0.669 27.083 27.740 0.020 0.000 2.251 210 C HN 1.003 nan 8.230 nan 0.000 0.502 211 L N 3.665 124.872 121.223 -0.025 0.000 2.585 211 L HA 0.208 4.548 4.340 -0.000 0.000 0.226 211 L C 0.386 177.176 176.870 -0.133 0.000 1.113 211 L CA 0.315 55.102 54.840 -0.088 0.000 0.876 211 L CB 0.039 42.006 42.059 -0.153 0.000 1.072 211 L HN 0.675 nan 8.230 nan 0.000 0.468 212 C N 1.378 120.615 119.300 -0.104 0.000 2.242 212 C HA 0.267 4.727 4.460 -0.000 0.000 0.317 212 C C -0.667 174.284 174.990 -0.066 0.000 1.087 212 C CA -1.312 57.642 59.018 -0.107 0.000 1.535 212 C CB 0.253 27.923 27.740 -0.117 0.000 1.893 212 C HN 0.171 nan 8.230 nan 0.000 0.426 213 P HA -0.133 nan 4.420 nan 0.000 0.223 213 P C 0.731 178.012 177.300 -0.031 0.000 1.144 213 P CA 1.490 64.567 63.100 -0.038 0.000 0.783 213 P CB 0.278 31.957 31.700 -0.035 0.000 0.771 214 N N -0.709 117.970 118.700 -0.036 0.000 2.280 214 N HA 0.023 4.763 4.740 -0.000 0.000 0.192 214 N C 0.584 176.083 175.510 -0.019 0.000 1.109 214 N CA 0.192 53.227 53.050 -0.025 0.000 0.855 214 N CB 0.287 38.759 38.487 -0.024 0.000 0.974 214 N HN 0.102 nan 8.380 nan 0.000 0.482 215 S N 0.666 116.352 115.700 -0.024 0.000 2.586 215 S HA 0.177 4.647 4.470 -0.000 0.000 0.274 215 S C 1.202 175.827 174.600 0.043 0.000 1.281 215 S CA -0.585 57.609 58.200 -0.011 0.000 1.035 215 S CB 0.970 64.141 63.200 -0.050 0.000 0.962 215 S HN 0.089 nan 8.310 nan 0.000 0.512 216 L N 4.835 126.126 121.223 0.114 0.000 2.353 216 L HA 0.080 4.419 4.340 -0.000 0.000 0.220 216 L C 1.746 178.833 176.870 0.361 0.000 1.133 216 L CA 1.452 56.428 54.840 0.226 0.000 0.798 216 L CB -0.810 41.480 42.059 0.386 0.000 0.922 216 L HN 0.802 nan 8.230 nan 0.000 0.445 217 L N -0.259 121.150 121.223 0.311 0.000 2.275 217 L HA 0.028 4.367 4.340 -0.000 0.000 0.215 217 L C 2.326 179.325 176.870 0.216 0.000 1.119 217 L CA 1.650 56.712 54.840 0.371 0.000 0.790 217 L CB -0.843 41.264 42.059 0.079 0.000 0.919 217 L HN 0.273 nan 8.230 nan 0.000 0.443 218 A N -0.914 121.953 122.820 0.079 0.000 2.168 218 A HA -0.083 4.236 4.320 -0.000 0.000 0.215 218 A C 1.810 179.355 177.584 -0.065 0.000 1.152 218 A CA 1.102 53.144 52.037 0.010 0.000 0.716 218 A CB -0.594 18.398 19.000 -0.013 0.000 0.794 218 A HN 0.579 nan 8.150 nan 0.000 0.465 219 N N -1.394 117.195 118.700 -0.185 0.000 2.412 219 N HA 0.076 4.816 4.740 -0.000 0.000 0.184 219 N C 0.195 175.309 175.510 -0.661 0.000 1.101 219 N CA 0.821 53.592 53.050 -0.465 0.000 0.881 219 N CB 0.015 38.091 38.487 -0.685 0.000 0.969 219 N HN 0.548 nan 8.380 nan 0.000 0.459 220 F N -0.157 119.827 119.950 0.056 0.000 2.747 220 F HA 0.422 4.949 4.527 -0.000 0.000 0.305 220 F C 0.635 176.449 175.800 0.024 0.000 1.065 220 F CA -0.143 57.882 58.000 0.040 0.000 1.230 220 F CB 0.846 39.886 39.000 0.067 0.000 1.027 220 F HN -0.214 nan 8.300 nan 0.000 0.607 221 I N 0.025 120.702 120.570 0.178 0.000 2.465 221 I HA 0.465 4.635 4.170 -0.000 0.000 0.291 221 I C 0.530 176.667 176.117 0.033 0.000 1.014 221 I CA -1.081 60.266 61.300 0.078 0.000 1.093 221 I CB 1.565 39.606 38.000 0.069 0.000 1.267 221 I HN 0.015 nan 8.210 nan 0.000 0.431 222 G N 5.679 114.483 108.800 0.006 0.000 2.491 222 G HA2 0.334 4.294 3.960 -0.000 0.000 0.238 222 G HA3 0.334 4.294 3.960 -0.000 0.000 0.238 222 G C -0.301 174.642 174.900 0.072 0.000 1.277 222 G CA -0.384 44.733 45.100 0.029 0.000 0.851 222 G HN 0.307 nan 8.290 nan 0.000 0.573 223 L N 1.169 122.429 121.223 0.061 0.000 2.452 223 L HA 0.436 4.776 4.340 -0.000 0.000 0.267 223 L C 1.209 178.136 176.870 0.096 0.000 1.188 223 L CA 0.106 54.981 54.840 0.059 0.000 0.821 223 L CB 0.681 42.750 42.059 0.016 0.000 1.102 223 L HN 0.674 nan 8.230 nan 0.000 0.470 224 A N 4.027 126.881 122.820 0.057 0.000 2.388 224 A HA 0.558 4.877 4.320 -0.000 0.000 0.257 224 A C -2.184 175.363 177.584 -0.063 0.000 1.095 224 A CA -1.118 50.884 52.037 -0.059 0.000 0.791 224 A CB -0.559 18.467 19.000 0.043 0.000 1.029 224 A HN 0.567 nan 8.150 nan 0.000 0.489 225 P HA 0.044 nan 4.420 nan 0.000 0.272 225 P C -0.586 176.681 177.300 -0.054 0.000 1.230 225 P CA -0.374 62.690 63.100 -0.060 0.000 0.788 225 P CB 0.455 32.117 31.700 -0.063 0.000 0.949 226 N N 1.550 120.230 118.700 -0.034 0.000 2.520 226 N HA 0.080 4.820 4.740 -0.000 0.000 0.273 226 N C 0.117 175.614 175.510 -0.023 0.000 1.155 226 N CA -0.018 53.017 53.050 -0.026 0.000 0.967 226 N CB -0.104 38.376 38.487 -0.012 0.000 1.092 226 N HN 0.197 nan 8.380 nan 0.000 0.457 227 L N 2.430 123.641 121.223 -0.020 0.000 3.229 227 L HA 0.308 4.648 4.340 -0.000 0.000 0.286 227 L C 0.095 176.969 176.870 0.006 0.000 1.239 227 L CA 0.020 54.854 54.840 -0.011 0.000 1.035 227 L CB -1.246 40.800 42.059 -0.021 0.000 1.408 227 L HN 0.700 nan 8.230 nan 0.000 0.593 228 N N 0.501 119.208 118.700 0.012 0.000 2.721 228 N HA -0.195 4.544 4.740 -0.000 0.000 0.249 228 N C 0.600 176.133 175.510 0.039 0.000 1.072 228 N CA 0.984 54.049 53.050 0.025 0.000 0.710 228 N CB -0.773 37.726 38.487 0.020 0.000 0.993 228 N HN 0.360 nan 8.380 nan 0.000 0.547 229 S N 0.360 116.088 115.700 0.046 0.000 2.576 229 S HA 0.200 4.670 4.470 -0.000 0.000 0.276 229 S C 0.190 174.858 174.600 0.113 0.000 1.339 229 S CA -0.468 57.777 58.200 0.075 0.000 1.039 229 S CB 0.874 64.114 63.200 0.067 0.000 0.902 229 S HN 0.366 nan 8.310 nan 0.000 0.516 230 N N 2.714 121.492 118.700 0.130 0.000 2.321 230 N HA 0.494 5.234 4.740 -0.000 0.000 0.299 230 N C -1.833 173.807 175.510 0.216 0.000 1.048 230 N CA -0.402 52.728 53.050 0.134 0.000 0.836 230 N CB 1.353 39.880 38.487 0.068 0.000 1.269 230 N HN 0.596 nan 8.380 nan 0.000 0.486 231 F N 3.843 123.789 119.950 -0.008 0.000 2.596 231 F HA 0.479 5.006 4.527 -0.000 0.000 0.311 231 F C -1.249 174.456 175.800 -0.160 0.000 1.116 231 F CA -0.937 57.035 58.000 -0.046 0.000 0.957 231 F CB 1.003 40.014 39.000 0.018 0.000 1.250 231 F HN 0.231 nan 8.300 nan 0.000 0.444 232 I N 6.803 126.926 120.570 -0.747 0.000 2.312 232 I HA 0.217 4.386 4.170 -0.000 0.000 0.291 232 I C -0.363 175.378 176.117 -0.625 0.000 1.031 232 I CA -0.450 60.522 61.300 -0.548 0.000 1.293 232 I CB 0.753 38.501 38.000 -0.420 0.000 1.403 232 I HN 0.381 nan 8.210 nan 0.000 0.484 233 I N 6.947 127.346 120.570 -0.285 0.000 2.287 233 I HA 0.164 4.333 4.170 -0.000 0.000 0.290 233 I C 0.363 176.412 176.117 -0.113 0.000 1.069 233 I CA -0.455 60.770 61.300 -0.125 0.000 1.237 233 I CB 0.387 38.328 38.000 -0.098 0.000 1.418 233 I HN 0.469 nan 8.210 nan 0.000 0.481 234 Q N 4.560 124.321 119.800 -0.064 0.000 2.373 234 Q HA 0.335 4.675 4.340 -0.000 0.000 0.255 234 Q C -0.129 175.857 176.000 -0.022 0.000 0.980 234 Q CA -0.222 55.573 55.803 -0.013 0.000 0.882 234 Q CB 0.896 29.669 28.738 0.059 0.000 1.249 234 Q HN 0.370 nan 8.270 nan 0.000 0.438 235 E N 1.269 121.435 120.200 -0.057 0.000 2.283 235 E HA 0.341 4.690 4.350 -0.000 0.000 0.267 235 E C -0.697 175.805 176.600 -0.164 0.000 1.045 235 E CA -0.493 55.828 56.400 -0.131 0.000 0.884 235 E CB 1.110 30.757 29.700 -0.087 0.000 1.106 235 E HN 0.377 nan 8.360 nan 0.000 0.408 236 K N 1.450 121.675 120.400 -0.292 0.000 2.270 236 K HA 0.340 4.660 4.320 -0.000 0.000 0.255 236 K C -0.088 176.458 176.600 -0.091 0.000 0.936 236 K CA -0.538 55.540 56.287 -0.347 0.000 0.809 236 K CB 1.391 33.339 32.500 -0.919 0.000 1.131 236 K HN 0.278 nan 8.250 nan 0.000 0.427 237 N N 0.565 119.297 118.700 0.052 0.000 1.931 237 N HA 0.074 4.814 4.740 -0.000 0.000 0.220 237 N C -0.347 175.298 175.510 0.226 0.000 1.173 237 N CA -0.168 52.954 53.050 0.120 0.000 1.066 237 N CB 0.110 38.631 38.487 0.056 0.000 1.410 237 N HN 0.377 nan 8.380 nan 0.000 0.465 238 N N 1.367 120.139 118.700 0.120 0.000 3.178 238 N HA 0.063 4.803 4.740 -0.000 0.000 0.300 238 N C -1.022 174.534 175.510 0.076 0.000 1.242 238 N CA -0.027 53.053 53.050 0.051 0.000 1.192 238 N CB -0.573 37.921 38.487 0.012 0.000 1.463 238 N HN 0.421 nan 8.380 nan 0.000 0.539 239 Y N -1.508 118.772 120.300 -0.034 0.000 2.392 239 Y HA 0.467 5.017 4.550 -0.000 0.000 0.323 239 Y C 0.587 176.484 175.900 -0.006 0.000 1.291 239 Y CA -1.210 56.876 58.100 -0.023 0.000 1.345 239 Y CB -0.026 38.406 38.460 -0.047 0.000 1.320 239 Y HN -0.130 nan 8.280 nan 0.000 0.518 240 T N 2.756 117.375 114.554 0.108 0.000 2.752 240 T HA 0.191 4.541 4.350 -0.000 0.000 0.295 240 T C 0.551 175.261 174.700 0.016 0.000 0.923 240 T CA -0.528 61.585 62.100 0.021 0.000 1.112 240 T CB 0.060 68.993 68.868 0.108 0.000 0.884 240 T HN 0.822 nan 8.240 nan 0.000 0.525 241 K N 1.309 121.519 120.400 -0.316 0.000 2.380 241 K HA 0.274 4.594 4.320 -0.000 0.000 0.198 241 K C 0.027 175.963 176.600 -1.105 0.000 1.070 241 K CA -0.348 55.589 56.287 -0.583 0.000 1.040 241 K CB 0.690 32.784 32.500 -0.677 0.000 0.903 241 K HN 0.306 nan 8.250 nan 0.000 0.549 242 D N 1.129 121.228 120.400 -0.502 0.000 2.340 242 D HA 0.297 4.936 4.640 -0.000 0.000 0.240 242 D C -0.987 175.383 176.300 0.116 0.000 1.001 242 D CA -0.988 52.825 54.000 -0.313 0.000 0.888 242 D CB 1.789 42.491 40.800 -0.162 0.000 1.310 242 D HN 0.099 nan 8.370 nan 0.000 0.474 243 I N 2.434 123.196 120.570 0.320 0.000 2.692 243 I HA 0.112 4.282 4.170 -0.000 0.000 0.284 243 I C -0.316 175.862 176.117 0.102 0.000 1.159 243 I CA -0.295 61.179 61.300 0.291 0.000 1.423 243 I CB 0.338 38.513 38.000 0.290 0.000 1.380 243 I HN 0.272 nan 8.210 nan 0.000 0.580 244 L N 7.460 128.699 121.223 0.026 0.000 2.375 244 L HA 0.351 4.691 4.340 -0.000 0.000 0.271 244 L C -0.696 176.254 176.870 0.133 0.000 1.107 244 L CA -0.755 54.105 54.840 0.033 0.000 0.806 244 L CB 1.210 43.210 42.059 -0.098 0.000 1.146 244 L HN 0.460 nan 8.230 nan 0.000 0.447 245 I N 3.606 124.256 120.570 0.133 0.000 2.355 245 I HA 0.334 4.504 4.170 -0.000 0.000 0.288 245 I C -1.831 174.279 176.117 -0.012 0.000 0.999 245 I CA -1.837 59.525 61.300 0.103 0.000 1.163 245 I CB 1.048 39.133 38.000 0.142 0.000 1.316 245 I HN 0.375 nan 8.210 nan 0.000 0.454 246 P HA 0.171 nan 4.420 nan 0.000 0.273 246 P C -0.164 177.038 177.300 -0.163 0.000 1.250 246 P CA -0.424 62.231 63.100 -0.742 0.000 0.793 246 P CB 0.455 31.378 31.700 -1.295 0.000 1.011 247 S N -0.670 114.947 115.700 -0.139 0.000 2.587 247 S HA -0.016 4.454 4.470 -0.000 0.000 0.260 247 S C 1.605 176.325 174.600 0.200 0.000 1.353 247 S CA 0.235 58.464 58.200 0.047 0.000 0.995 247 S CB 0.087 63.299 63.200 0.020 0.000 0.912 247 S HN 0.549 nan 8.310 nan 0.000 0.568 248 S N 0.409 116.217 115.700 0.180 0.000 2.382 248 S HA -0.148 4.322 4.470 -0.000 0.000 0.228 248 S C 1.730 176.447 174.600 0.195 0.000 1.027 248 S CA 1.547 59.869 58.200 0.202 0.000 0.991 248 S CB -0.811 62.450 63.200 0.102 0.000 0.823 248 S HN 0.780 nan 8.310 nan 0.000 0.469 249 E N 0.686 120.964 120.200 0.128 0.000 2.077 249 E HA -0.109 4.240 4.350 -0.000 0.000 0.193 249 E C 2.425 179.105 176.600 0.133 0.000 0.989 249 E CA 1.025 57.490 56.400 0.108 0.000 0.800 249 E CB -0.334 29.410 29.700 0.073 0.000 0.746 249 E HN 0.630 nan 8.360 nan 0.000 0.452 250 A N 0.782 123.677 122.820 0.124 0.000 1.883 250 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 250 A C 1.920 179.641 177.584 0.228 0.000 1.186 250 A CA 1.426 53.553 52.037 0.151 0.000 0.624 250 A CB -0.921 18.088 19.000 0.014 0.000 0.822 250 A HN 0.264 nan 8.150 nan 0.000 0.444 251 Y N 0.214 120.659 120.300 0.241 0.000 2.165 251 Y HA -0.124 4.425 4.550 -0.000 0.000 0.286 251 Y C 2.790 178.736 175.900 0.078 0.000 1.155 251 Y CA 1.141 59.341 58.100 0.167 0.000 1.164 251 Y CB -0.887 37.664 38.460 0.152 0.000 0.978 251 Y HN 0.332 nan 8.280 nan 0.000 0.513 252 G N -0.261 108.679 108.800 0.233 0.000 2.446 252 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.217 252 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.217 252 G C 1.659 176.621 174.900 0.103 0.000 1.168 252 G CA 1.024 46.205 45.100 0.135 0.000 0.771 252 G HN 0.326 nan 8.290 nan 0.000 0.551 253 K N -0.789 119.686 120.400 0.125 0.000 2.147 253 K HA 0.017 4.336 4.320 -0.000 0.000 0.205 253 K C 1.966 178.651 176.600 0.141 0.000 1.049 253 K CA 0.809 57.175 56.287 0.132 0.000 0.936 253 K CB -0.172 32.425 32.500 0.160 0.000 0.722 253 K HN 0.394 nan 8.250 nan 0.000 0.446 254 F N 1.360 121.229 119.950 -0.134 0.000 2.776 254 F HA -0.080 4.447 4.527 -0.000 0.000 0.300 254 F C 2.125 177.770 175.800 -0.258 0.000 1.116 254 F CA 0.124 57.917 58.000 -0.345 0.000 1.375 254 F CB 0.151 38.612 39.000 -0.898 0.000 1.109 254 F HN 0.000 nan 8.300 nan 0.000 0.585 255 S N 1.203 116.862 115.700 -0.068 0.000 2.393 255 S HA -0.358 4.112 4.470 -0.000 0.000 0.234 255 S C 2.152 176.649 174.600 -0.172 0.000 1.064 255 S CA 1.839 59.996 58.200 -0.070 0.000 1.088 255 S CB -0.791 62.404 63.200 -0.009 0.000 0.939 255 S HN 0.525 nan 8.310 nan 0.000 0.448 256 K N 2.082 122.360 120.400 -0.203 0.000 2.288 256 K HA 0.064 4.384 4.320 -0.000 0.000 0.201 256 K C 0.359 176.759 176.600 -0.333 0.000 1.048 256 K CA 0.908 57.073 56.287 -0.204 0.000 0.956 256 K CB -1.183 31.234 32.500 -0.138 0.000 0.746 256 K HN 0.512 nan 8.250 nan 0.000 0.461 257 N N 0.000 118.307 118.700 -0.655 0.000 1.763 257 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 257 N CA 0.000 52.466 53.050 -0.973 0.000 0.885 257 N CB 0.000 38.233 38.487 -0.424 0.000 1.341 257 N HN 0.000 nan 8.380 nan 0.000 0.667