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 3izs_1_M DATA FIRST_RESID 7 DATA SEQUENCE QGTKFRISLG LPVGAIMNCA DNSGARNLYI IAVKGSGSRL NRLPAASLGD DATA SEQUENCE MVMATVKKGK PELRKKVMPA IVVRQAKSWR RRDGVFLYFE DNAGVIANPK DATA SEQUENCE GEMKGSAITG PVGKECADLW PRVASNSGVV V 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 7 Q HA 0.000 nan 4.340 nan 0.000 0.214 7 Q C 0.000 175.971 176.000 -0.048 0.000 1.003 7 Q CA 0.000 55.747 55.803 -0.093 0.000 1.022 7 Q CB 0.000 nan 28.738 nan 0.000 1.108 8 G N 0.457 109.232 108.800 -0.043 0.000 2.334 8 G HA2 0.396 4.356 3.960 0.000 0.000 0.261 8 G HA3 0.396 4.356 3.960 0.000 0.000 0.261 8 G C 0.993 175.879 174.900 -0.023 0.000 1.257 8 G CA 0.992 46.078 45.100 -0.023 0.000 0.935 8 G HN 1.247 nan 8.290 nan 0.000 0.480 9 T N 1.514 116.094 114.554 0.043 0.000 2.833 9 T HA -0.105 4.245 4.350 0.000 0.000 0.269 9 T C 1.716 176.430 174.700 0.024 0.000 1.054 9 T CA 2.048 64.208 62.100 0.099 0.000 1.135 9 T CB -0.411 68.627 68.868 0.284 0.000 0.869 9 T HN 0.839 nan 8.240 nan 0.000 0.466 10 K N -1.580 118.828 120.400 0.013 0.000 3.510 10 K HA -0.118 4.202 4.320 0.000 0.000 0.280 10 K C -0.632 175.920 176.600 -0.080 0.000 1.307 10 K CA 0.812 57.026 56.287 -0.122 0.000 0.955 10 K CB -1.761 30.589 32.500 -0.250 0.000 1.363 10 K HN 0.437 nan 8.250 nan 0.000 0.492 11 F N -0.076 120.017 119.950 0.240 0.000 2.675 11 F HA 0.622 5.149 4.527 0.000 0.000 0.324 11 F C 0.286 176.013 175.800 -0.121 0.000 1.106 11 F CA -1.213 56.872 58.000 0.141 0.000 0.970 11 F CB 0.840 40.032 39.000 0.320 0.000 1.385 11 F HN -0.320 nan 8.300 nan 0.000 0.489 12 R N 1.328 121.708 120.500 -0.200 0.000 2.562 12 R HA 0.699 5.039 4.340 0.000 0.000 0.298 12 R C -1.442 174.403 176.300 -0.758 0.000 0.961 12 R CA -0.694 55.177 56.100 -0.381 0.000 0.881 12 R CB 2.280 32.480 30.300 -0.166 0.000 1.159 12 R HN 0.853 nan 8.270 nan 0.000 0.450 13 I N 0.563 120.751 120.570 -0.637 0.000 2.828 13 I HA 0.349 4.519 4.170 0.000 0.000 0.302 13 I C -0.742 175.277 176.117 -0.164 0.000 1.101 13 I CA -0.384 60.631 61.300 -0.474 0.000 1.031 13 I CB 2.411 40.166 38.000 -0.408 0.000 1.231 13 I HN 0.458 nan 8.210 nan 0.000 0.427 14 S N 6.639 122.298 115.700 -0.068 0.000 2.508 14 S HA 0.536 5.006 4.470 0.000 0.000 0.284 14 S C -0.478 174.137 174.600 0.025 0.000 1.192 14 S CA -0.703 57.487 58.200 -0.015 0.000 1.070 14 S CB 1.115 64.313 63.200 -0.003 0.000 1.004 14 S HN 0.441 nan 8.310 nan 0.000 0.493 15 L N 2.771 124.011 121.223 0.027 0.000 2.477 15 L HA 0.283 4.623 4.340 0.000 0.000 0.272 15 L C 1.558 178.453 176.870 0.042 0.000 1.157 15 L CA -0.394 54.471 54.840 0.041 0.000 0.889 15 L CB -0.305 41.771 42.059 0.028 0.000 1.158 15 L HN 0.920 nan 8.230 nan 0.000 0.473 16 G N 4.933 113.770 108.800 0.061 0.000 2.459 16 G HA2 0.167 4.127 3.960 0.000 0.000 0.213 16 G HA3 0.167 4.127 3.960 0.000 0.000 0.213 16 G C 0.550 175.470 174.900 0.034 0.000 1.155 16 G CA -0.094 45.039 45.100 0.055 0.000 0.811 16 G HN 0.391 nan 8.290 nan 0.000 0.534 17 L N 1.812 123.052 121.223 0.029 0.000 2.319 17 L HA 0.408 4.748 4.340 0.000 0.000 0.281 17 L C -2.565 174.299 176.870 -0.011 0.000 1.005 17 L CA -2.051 52.792 54.840 0.006 0.000 0.828 17 L CB 2.669 44.730 42.059 0.003 0.000 1.227 17 L HN -0.066 nan 8.230 nan 0.000 0.415 18 P HA 0.209 nan 4.420 nan 0.000 0.281 18 P C -0.614 176.639 177.300 -0.078 0.000 1.281 18 P CA -0.620 62.457 63.100 -0.038 0.000 0.811 18 P CB 0.760 32.441 31.700 -0.030 0.000 1.154 19 V N -2.884 116.979 119.914 -0.084 0.000 2.872 19 V HA 0.428 4.548 4.120 0.000 0.000 0.307 19 V C 1.368 177.333 176.094 -0.216 0.000 1.072 19 V CA 0.566 62.780 62.300 -0.143 0.000 1.148 19 V CB -0.808 30.956 31.823 -0.097 0.000 0.954 19 V HN 1.006 nan 8.190 nan 0.000 0.490 20 G N 1.723 110.232 108.800 -0.485 0.000 2.175 20 G HA2 -0.012 3.948 3.960 0.000 0.000 0.244 20 G HA3 -0.012 3.948 3.960 0.000 0.000 0.244 20 G C 0.464 175.044 174.900 -0.533 0.000 0.982 20 G CA 0.137 44.812 45.100 -0.708 0.000 0.641 20 G HN 2.105 nan 8.290 nan 0.000 0.527 21 A N -0.053 122.560 122.820 -0.345 0.000 2.386 21 A HA 0.678 4.998 4.320 0.000 0.000 0.248 21 A C 0.468 178.007 177.584 -0.076 0.000 1.082 21 A CA 0.394 52.344 52.037 -0.145 0.000 0.789 21 A CB 0.493 19.445 19.000 -0.079 0.000 1.025 21 A HN 1.562 nan 8.150 nan 0.000 0.490 22 I N 1.977 122.568 120.570 0.034 0.000 2.336 22 I HA 0.659 4.830 4.170 0.000 0.000 0.292 22 I C -0.468 175.680 176.117 0.052 0.000 0.991 22 I CA -0.582 60.775 61.300 0.095 0.000 1.227 22 I CB 0.729 38.794 38.000 0.107 0.000 1.366 22 I HN 0.816 nan 8.210 nan 0.000 0.466 23 M N 6.315 125.945 119.600 0.050 0.000 2.593 23 M HA 0.395 4.875 4.480 0.000 0.000 0.290 23 M C -1.020 175.296 176.300 0.027 0.000 1.244 23 M CA -0.754 54.564 55.300 0.030 0.000 0.857 23 M CB 2.120 34.729 32.600 0.015 0.000 1.738 23 M HN 0.693 nan 8.290 nan 0.000 0.461 24 N N 1.064 119.774 118.700 0.017 0.000 2.482 24 N HA 0.216 4.956 4.740 0.000 0.000 0.260 24 N C -1.627 173.881 175.510 -0.004 0.000 1.236 24 N CA -0.099 52.956 53.050 0.009 0.000 0.938 24 N CB 0.997 39.489 38.487 0.009 0.000 1.128 24 N HN 0.644 nan 8.380 nan 0.000 0.448 25 C N 3.392 122.688 119.300 -0.007 0.000 2.251 25 C HA 0.666 5.126 4.460 0.000 0.000 0.323 25 C C 1.512 176.487 174.990 -0.026 0.000 1.241 25 C CA -0.530 58.476 59.018 -0.019 0.000 1.601 25 C CB -1.023 26.707 27.740 -0.016 0.000 2.251 25 C HN 0.822 nan 8.230 nan 0.000 0.488 26 A N 3.776 126.573 122.820 -0.040 0.000 2.119 26 A HA 0.059 4.379 4.320 0.000 0.000 0.217 26 A C 0.839 178.399 177.584 -0.041 0.000 1.153 26 A CA 1.287 53.296 52.037 -0.047 0.000 0.692 26 A CB -0.254 18.703 19.000 -0.072 0.000 0.799 26 A HN 0.940 nan 8.150 nan 0.000 0.458 27 D N -1.914 118.463 120.400 -0.039 0.000 2.650 27 D HA 0.209 4.850 4.640 0.000 0.000 0.255 27 D C -0.697 175.588 176.300 -0.025 0.000 1.135 27 D CA -0.993 52.987 54.000 -0.034 0.000 1.099 27 D CB 0.144 40.920 40.800 -0.040 0.000 1.273 27 D HN -0.074 nan 8.370 nan 0.000 0.628 28 N N -0.440 118.247 118.700 -0.021 0.000 2.806 28 N HA 0.100 4.840 4.740 0.000 0.000 0.315 28 N C 0.327 175.827 175.510 -0.016 0.000 1.738 28 N CA -0.065 52.975 53.050 -0.016 0.000 0.993 28 N CB 0.742 39.222 38.487 -0.012 0.000 1.324 28 N HN 0.393 nan 8.380 nan 0.000 0.493 29 S N -1.287 114.402 115.700 -0.019 0.000 2.489 29 S HA 0.116 4.586 4.470 0.000 0.000 0.228 29 S C 1.540 176.131 174.600 -0.015 0.000 0.995 29 S CA 0.750 58.938 58.200 -0.020 0.000 0.934 29 S CB 0.311 63.496 63.200 -0.025 0.000 0.771 29 S HN 0.483 nan 8.310 nan 0.000 0.522 30 G N 0.516 109.308 108.800 -0.013 0.000 2.255 30 G HA2 0.030 3.990 3.960 0.000 0.000 0.196 30 G HA3 0.030 3.990 3.960 0.000 0.000 0.196 30 G C 0.125 175.019 174.900 -0.010 0.000 0.998 30 G CA -0.301 44.792 45.100 -0.011 0.000 0.656 30 G HN 1.098 nan 8.290 nan 0.000 0.490 31 A N 0.558 123.371 122.820 -0.012 0.000 2.362 31 A HA 0.730 5.050 4.320 0.000 0.000 0.276 31 A C 1.197 178.776 177.584 -0.008 0.000 1.153 31 A CA 0.284 52.315 52.037 -0.010 0.000 0.813 31 A CB 0.283 19.276 19.000 -0.012 0.000 1.081 31 A HN 0.429 nan 8.150 nan 0.000 0.507 32 R N 1.518 122.016 120.500 -0.003 0.000 2.290 32 R HA 0.201 4.542 4.340 0.000 0.000 0.197 32 R C -0.052 176.251 176.300 0.005 0.000 0.913 32 R CA 0.151 56.251 56.100 -0.000 0.000 1.040 32 R CB 0.315 30.616 30.300 0.001 0.000 0.992 32 R HN 0.743 nan 8.270 nan 0.000 0.500 33 N N 0.316 119.021 118.700 0.009 0.000 3.126 33 N HA 0.165 4.905 4.740 0.000 0.000 0.233 33 N C -1.766 173.764 175.510 0.034 0.000 1.069 33 N CA -0.245 52.818 53.050 0.022 0.000 1.071 33 N CB 1.504 40.005 38.487 0.024 0.000 1.683 33 N HN -0.096 nan 8.380 nan 0.000 0.586 34 L N 2.172 123.425 121.223 0.050 0.000 2.322 34 L HA 0.584 4.925 4.340 0.000 0.000 0.269 34 L C -0.913 176.048 176.870 0.151 0.000 1.012 34 L CA -0.870 54.014 54.840 0.073 0.000 0.815 34 L CB 1.664 43.745 42.059 0.037 0.000 1.295 34 L HN 0.546 nan 8.230 nan 0.000 0.438 35 Y N 1.851 122.147 120.300 -0.007 0.000 2.361 35 Y HA 0.530 5.080 4.550 0.000 0.000 0.337 35 Y C -0.703 175.195 175.900 -0.003 0.000 0.965 35 Y CA -0.857 57.242 58.100 -0.003 0.000 1.091 35 Y CB 1.665 40.124 38.460 -0.002 0.000 1.182 35 Y HN 0.469 nan 8.280 nan 0.000 0.450 36 I N 8.893 129.306 120.570 -0.261 0.000 2.337 36 I HA 0.200 4.370 4.170 0.000 0.000 0.291 36 I C 0.663 176.640 176.117 -0.235 0.000 1.046 36 I CA -0.132 61.058 61.300 -0.184 0.000 1.324 36 I CB 0.577 38.486 38.000 -0.151 0.000 1.409 36 I HN 0.912 nan 8.210 nan 0.000 0.494 37 I N 6.352 126.874 120.570 -0.079 0.000 2.494 37 I HA 0.511 4.681 4.170 0.000 0.000 0.250 37 I C 0.746 176.843 176.117 -0.032 0.000 1.112 37 I CA 0.604 61.885 61.300 -0.031 0.000 1.438 37 I CB -0.015 38.012 38.000 0.045 0.000 1.111 37 I HN 0.584 nan 8.210 nan 0.000 0.431 38 A N 0.171 122.977 122.820 -0.024 0.000 2.599 38 A HA 0.745 5.065 4.320 0.000 0.000 0.290 38 A C -1.210 176.370 177.584 -0.008 0.000 1.101 38 A CA -0.501 51.529 52.037 -0.012 0.000 0.674 38 A CB 1.276 20.277 19.000 0.002 0.000 1.277 38 A HN -0.004 nan 8.150 nan 0.000 0.419 39 V N 0.621 120.538 119.914 0.004 0.000 2.628 39 V HA 0.526 4.646 4.120 0.000 0.000 0.306 39 V C 0.027 176.136 176.094 0.026 0.000 1.045 39 V CA -0.858 61.452 62.300 0.017 0.000 0.905 39 V CB 1.711 33.548 31.823 0.023 0.000 0.997 39 V HN 0.828 nan 8.190 nan 0.000 0.436 40 K N 2.935 123.358 120.400 0.038 0.000 2.111 40 K HA 0.498 4.818 4.320 0.000 0.000 0.249 40 K C 0.806 177.438 176.600 0.055 0.000 1.157 40 K CA 0.772 57.088 56.287 0.047 0.000 1.048 40 K CB -0.441 32.094 32.500 0.058 0.000 1.498 40 K HN 1.106 nan 8.250 nan 0.000 0.344 41 G N 0.708 109.534 108.800 0.043 0.000 2.205 41 G HA2 -0.213 3.748 3.960 0.000 0.000 0.180 41 G HA3 -0.213 3.748 3.960 0.000 0.000 0.180 41 G C 0.135 175.058 174.900 0.038 0.000 1.004 41 G CA 0.016 45.142 45.100 0.043 0.000 0.670 41 G HN 0.585 nan 8.290 nan 0.000 0.496 42 S N -0.061 115.660 115.700 0.034 0.000 2.603 42 S HA 0.659 5.129 4.470 0.000 0.000 0.268 42 S C 0.556 175.169 174.600 0.020 0.000 1.317 42 S CA 0.732 58.948 58.200 0.026 0.000 1.012 42 S CB 1.066 64.280 63.200 0.023 0.000 0.926 42 S HN 1.612 nan 8.310 nan 0.000 0.539 43 G N 1.430 110.240 108.800 0.017 0.000 2.662 43 G HA2 0.613 4.573 3.960 0.000 0.000 0.302 43 G HA3 0.613 4.573 3.960 0.000 0.000 0.302 43 G C -1.168 173.738 174.900 0.011 0.000 1.389 43 G CA -0.431 44.677 45.100 0.013 0.000 0.998 43 G HN 0.721 nan 8.290 nan 0.000 0.502 44 S N 0.190 115.895 115.700 0.009 0.000 2.851 44 S HA 0.692 5.162 4.470 0.000 0.000 0.313 44 S C -0.320 174.284 174.600 0.006 0.000 1.163 44 S CA -0.975 57.229 58.200 0.007 0.000 0.850 44 S CB 1.885 65.088 63.200 0.006 0.000 1.245 44 S HN 0.566 nan 8.310 nan 0.000 0.558 45 R N -0.001 120.502 120.500 0.005 0.000 2.893 45 R HA 0.518 4.858 4.340 0.000 0.000 0.245 45 R C -1.031 175.271 176.300 0.004 0.000 1.192 45 R CA -0.891 55.212 56.100 0.004 0.000 1.077 45 R CB 0.337 30.639 30.300 0.004 0.000 1.253 45 R HN 0.351 nan 8.270 nan 0.000 0.505 46 L N 2.006 123.231 121.223 0.004 0.000 2.416 46 L HA 0.056 4.396 4.340 0.000 0.000 0.272 46 L C 1.009 177.881 176.870 0.003 0.000 1.161 46 L CA 0.744 55.586 54.840 0.004 0.000 0.845 46 L CB -0.348 41.713 42.059 0.004 0.000 1.119 46 L HN 0.793 nan 8.230 nan 0.000 0.464 47 N N 0.519 119.221 118.700 0.004 0.000 2.815 47 N HA -0.209 4.532 4.740 0.000 0.000 0.247 47 N C -0.134 175.378 175.510 0.003 0.000 1.030 47 N CA 0.811 53.863 53.050 0.004 0.000 0.881 47 N CB -0.248 38.242 38.487 0.004 0.000 1.134 47 N HN 0.502 nan 8.380 nan 0.000 0.582 48 R N 1.145 121.646 120.500 0.003 0.000 2.295 48 R HA 0.304 4.644 4.340 0.000 0.000 0.324 48 R C -0.247 176.054 176.300 0.001 0.000 0.968 48 R CA -0.681 55.420 56.100 0.002 0.000 0.837 48 R CB 1.048 31.349 30.300 0.002 0.000 1.133 48 R HN 0.099 nan 8.270 nan 0.000 0.450 49 L N 5.539 126.762 121.223 -0.001 0.000 2.416 49 L HA 0.246 4.586 4.340 0.000 0.000 0.272 49 L C -1.686 175.182 176.870 -0.004 0.000 1.161 49 L CA -1.399 53.438 54.840 -0.005 0.000 0.845 49 L CB 0.722 42.776 42.059 -0.009 0.000 1.119 49 L HN 0.275 nan 8.230 nan 0.000 0.464 50 P HA 0.273 nan 4.420 nan 0.000 0.276 50 P C -1.058 176.238 177.300 -0.005 0.000 1.230 50 P CA -0.377 62.723 63.100 -0.001 0.000 0.776 50 P CB 1.242 32.943 31.700 0.001 0.000 0.888 51 A N 2.191 125.013 122.820 0.003 0.000 2.374 51 A HA 0.810 5.130 4.320 0.000 0.000 0.317 51 A C -0.750 176.846 177.584 0.020 0.000 1.094 51 A CA -0.603 51.438 52.037 0.006 0.000 0.765 51 A CB 1.667 20.672 19.000 0.009 0.000 1.268 51 A HN 0.629 nan 8.150 nan 0.000 0.438 52 A N 0.592 123.427 122.820 0.025 0.000 2.430 52 A HA 0.966 5.286 4.320 0.000 0.000 0.300 52 A C 0.025 177.649 177.584 0.065 0.000 1.124 52 A CA 0.121 52.186 52.037 0.045 0.000 0.766 52 A CB 1.315 20.335 19.000 0.033 0.000 1.328 52 A HN 2.096 nan 8.150 nan 0.000 0.424 53 S N -0.486 115.275 115.700 0.102 0.000 2.752 53 S HA 0.611 5.081 4.470 0.000 0.000 0.284 53 S C -0.812 173.909 174.600 0.201 0.000 1.189 53 S CA -0.723 57.568 58.200 0.152 0.000 0.835 53 S CB 0.302 63.597 63.200 0.159 0.000 1.192 53 S HN 1.262 nan 8.310 nan 0.000 0.506 54 L N 1.713 123.119 121.223 0.306 0.000 2.584 54 L HA 0.444 4.784 4.340 0.000 0.000 0.272 54 L C 1.278 178.323 176.870 0.292 0.000 1.195 54 L CA 2.067 57.085 54.840 0.296 0.000 0.920 54 L CB -0.270 42.037 42.059 0.413 0.000 1.173 54 L HN 1.305 nan 8.230 nan 0.000 0.489 55 G N 2.329 111.236 108.800 0.179 0.000 2.232 55 G HA2 -0.250 3.710 3.960 0.000 0.000 0.226 55 G HA3 -0.250 3.710 3.960 0.000 0.000 0.226 55 G C 0.063 175.114 174.900 0.252 0.000 0.996 55 G CA 0.054 45.284 45.100 0.217 0.000 0.626 55 G HN 0.641 nan 8.290 nan 0.000 0.509 56 D N 0.390 120.903 120.400 0.187 0.000 2.362 56 D HA 0.522 5.162 4.640 0.000 0.000 0.242 56 D C 0.690 177.060 176.300 0.117 0.000 1.132 56 D CA 0.111 54.208 54.000 0.162 0.000 0.907 56 D CB 0.791 41.659 40.800 0.114 0.000 1.195 56 D HN 0.352 nan 8.370 nan 0.000 0.429 57 M N 2.068 121.745 119.600 0.128 0.000 2.157 57 M HA 0.437 4.917 4.480 0.000 0.000 0.354 57 M C -1.580 174.735 176.300 0.024 0.000 1.170 57 M CA -0.413 54.914 55.300 0.044 0.000 1.060 57 M CB 0.747 33.409 32.600 0.103 0.000 1.615 57 M HN 0.061 nan 8.290 nan 0.000 0.460 58 V N 5.176 125.079 119.914 -0.018 0.000 3.001 58 V HA 0.566 4.686 4.120 0.000 0.000 0.314 58 V C -0.755 175.324 176.094 -0.025 0.000 1.099 58 V CA -0.906 61.384 62.300 -0.016 0.000 0.989 58 V CB 2.422 34.231 31.823 -0.024 0.000 1.040 58 V HN 0.906 nan 8.190 nan 0.000 0.434 59 M N 2.773 122.364 119.600 -0.014 0.000 2.268 59 M HA 0.826 5.306 4.480 0.000 0.000 0.344 59 M C -0.235 176.063 176.300 -0.003 0.000 1.106 59 M CA 0.041 55.336 55.300 -0.009 0.000 1.010 59 M CB 1.651 34.252 32.600 0.002 0.000 1.649 59 M HN 0.843 nan 8.290 nan 0.000 0.443 60 A N 0.913 123.736 122.820 0.006 0.000 2.593 60 A HA 0.912 5.232 4.320 0.000 0.000 0.290 60 A C -0.946 176.665 177.584 0.045 0.000 1.126 60 A CA -0.696 51.357 52.037 0.028 0.000 0.695 60 A CB 1.663 20.669 19.000 0.011 0.000 1.290 60 A HN 0.647 nan 8.150 nan 0.000 0.414 61 T N -0.400 114.204 114.554 0.084 0.000 2.908 61 T HA 0.583 4.934 4.350 0.000 0.000 0.290 61 T C -1.082 173.659 174.700 0.068 0.000 1.034 61 T CA -0.379 61.763 62.100 0.070 0.000 1.010 61 T CB 1.047 69.965 68.868 0.083 0.000 1.068 61 T HN 1.089 nan 8.240 nan 0.000 0.481 62 V N 6.588 126.521 119.914 0.032 0.000 2.334 62 V HA 0.319 4.439 4.120 0.000 0.000 0.267 62 V C 1.525 177.625 176.094 0.009 0.000 1.040 62 V CA -0.640 61.673 62.300 0.021 0.000 0.866 62 V CB 0.487 32.314 31.823 0.006 0.000 1.019 62 V HN 1.019 nan 8.190 nan 0.000 0.468 63 K N 3.175 123.580 120.400 0.009 0.000 2.155 63 K HA -0.015 4.305 4.320 0.000 0.000 0.203 63 K C 0.846 177.432 176.600 -0.024 0.000 1.052 63 K CA 0.677 56.947 56.287 -0.027 0.000 0.948 63 K CB 0.382 32.848 32.500 -0.056 0.000 0.728 63 K HN 0.450 nan 8.250 nan 0.000 0.448 64 K N -0.123 120.271 120.400 -0.009 0.000 2.346 64 K HA 0.578 4.898 4.320 0.000 0.000 0.238 64 K C -0.748 175.849 176.600 -0.006 0.000 1.039 64 K CA -0.022 56.260 56.287 -0.008 0.000 0.861 64 K CB 2.283 34.780 32.500 -0.005 0.000 1.278 64 K HN 0.328 nan 8.250 nan 0.000 0.460 65 G N 0.953 109.749 108.800 -0.007 0.000 2.361 65 G HA2 0.045 4.005 3.960 0.000 0.000 0.331 65 G HA3 0.045 4.005 3.960 0.000 0.000 0.331 65 G C -1.485 173.410 174.900 -0.008 0.000 1.324 65 G CA -1.001 44.095 45.100 -0.006 0.000 0.984 65 G HN 0.581 nan 8.290 nan 0.000 0.586 66 K N 0.906 121.300 120.400 -0.009 0.000 2.397 66 K HA 0.206 4.526 4.320 0.000 0.000 0.265 66 K C -0.990 175.604 176.600 -0.009 0.000 0.982 66 K CA -0.452 55.829 56.287 -0.009 0.000 0.931 66 K CB 0.930 33.424 32.500 -0.010 0.000 0.943 66 K HN 0.218 nan 8.250 nan 0.000 0.501 67 P HA -0.189 nan 4.420 nan 0.000 0.217 67 P C 0.660 177.954 177.300 -0.009 0.000 1.151 67 P CA 1.417 64.511 63.100 -0.009 0.000 0.828 67 P CB 0.007 31.702 31.700 -0.009 0.000 0.788 68 E N -0.014 120.181 120.200 -0.008 0.000 2.072 68 E HA -0.123 4.227 4.350 0.000 0.000 0.191 68 E C 2.013 178.609 176.600 -0.007 0.000 0.985 68 E CA 0.883 57.279 56.400 -0.007 0.000 0.801 68 E CB -0.937 28.758 29.700 -0.007 0.000 0.750 68 E HN 0.080 nan 8.360 nan 0.000 0.452 69 L N 0.851 122.069 121.223 -0.008 0.000 2.179 69 L HA 0.087 4.427 4.340 0.000 0.000 0.208 69 L C 1.471 178.337 176.870 -0.006 0.000 1.096 69 L CA 0.794 55.629 54.840 -0.008 0.000 0.779 69 L CB -0.723 41.330 42.059 -0.010 0.000 0.922 69 L HN 0.111 nan 8.230 nan 0.000 0.443 70 R N 0.911 121.406 120.500 -0.008 0.000 2.590 70 R HA -0.026 4.314 4.340 0.000 0.000 0.274 70 R C 0.829 177.123 176.300 -0.011 0.000 1.061 70 R CA -0.090 56.003 56.100 -0.011 0.000 1.081 70 R CB 0.376 30.667 30.300 -0.015 0.000 0.984 70 R HN 0.023 nan 8.270 nan 0.000 0.448 71 K N 0.583 120.975 120.400 -0.013 0.000 3.407 71 K HA -0.202 4.118 4.320 0.000 0.000 0.312 71 K C -0.515 176.082 176.600 -0.005 0.000 1.302 71 K CA 1.271 57.550 56.287 -0.013 0.000 0.931 71 K CB -0.464 32.027 32.500 -0.015 0.000 1.257 71 K HN 0.443 nan 8.250 nan 0.000 0.454 72 K N -0.224 120.176 120.400 -0.001 0.000 2.185 72 K HA 0.528 4.848 4.320 0.000 0.000 0.240 72 K C -0.652 175.953 176.600 0.008 0.000 0.983 72 K CA -0.665 55.623 56.287 0.001 0.000 0.873 72 K CB 1.780 34.279 32.500 -0.002 0.000 1.118 72 K HN -0.068 nan 8.250 nan 0.000 0.441 73 V N 3.287 123.206 119.914 0.009 0.000 2.435 73 V HA 0.559 4.680 4.120 0.000 0.000 0.290 73 V C -0.369 175.726 176.094 0.002 0.000 1.030 73 V CA -0.648 61.660 62.300 0.012 0.000 0.881 73 V CB 1.260 33.092 31.823 0.015 0.000 0.983 73 V HN 0.783 nan 8.190 nan 0.000 0.445 74 M N 6.818 126.416 119.600 -0.003 0.000 2.484 74 M HA 0.603 5.083 4.480 0.000 0.000 0.289 74 M C -2.987 173.297 176.300 -0.027 0.000 1.206 74 M CA -1.685 53.605 55.300 -0.017 0.000 0.892 74 M CB 3.384 35.970 32.600 -0.022 0.000 1.712 74 M HN 0.342 nan 8.290 nan 0.000 0.462 75 P HA 0.573 nan 4.420 nan 0.000 0.279 75 P C -1.726 175.514 177.300 -0.100 0.000 1.252 75 P CA -0.246 62.817 63.100 -0.063 0.000 0.811 75 P CB 1.362 33.020 31.700 -0.069 0.000 1.035 76 A N 1.783 124.534 122.820 -0.115 0.000 2.593 76 A HA 0.814 5.134 4.320 0.000 0.000 0.290 76 A C -1.425 176.050 177.584 -0.181 0.000 1.126 76 A CA -0.494 51.454 52.037 -0.148 0.000 0.695 76 A CB 0.885 19.831 19.000 -0.091 0.000 1.290 76 A HN 0.494 nan 8.150 nan 0.000 0.414 77 I N -1.514 118.922 120.570 -0.223 0.000 2.545 77 I HA 0.743 4.913 4.170 0.000 0.000 0.292 77 I C -0.405 175.636 176.117 -0.128 0.000 1.040 77 I CA -0.996 60.171 61.300 -0.221 0.000 1.068 77 I CB 1.788 39.526 38.000 -0.436 0.000 1.251 77 I HN 0.605 nan 8.210 nan 0.000 0.424 78 V N 7.056 126.937 119.914 -0.054 0.000 2.432 78 V HA 0.303 4.423 4.120 0.000 0.000 0.271 78 V C 0.551 176.617 176.094 -0.048 0.000 1.046 78 V CA 0.160 62.439 62.300 -0.035 0.000 0.945 78 V CB 1.400 33.227 31.823 0.008 0.000 0.992 78 V HN 0.791 nan 8.190 nan 0.000 0.471 79 V N 7.031 126.883 119.914 -0.103 0.000 2.599 79 V HA 0.293 4.414 4.120 0.000 0.000 0.245 79 V C 1.214 177.103 176.094 -0.341 0.000 1.046 79 V CA 1.080 63.272 62.300 -0.180 0.000 1.065 79 V CB -0.480 31.231 31.823 -0.186 0.000 0.703 79 V HN 0.859 nan 8.190 nan 0.000 0.464 80 R N -0.796 119.526 120.500 -0.298 0.000 2.774 80 R HA 0.672 5.012 4.340 0.000 0.000 0.272 80 R C -1.170 175.134 176.300 0.006 0.000 1.000 80 R CA -0.492 55.345 56.100 -0.438 0.000 0.906 80 R CB 2.548 32.612 30.300 -0.394 0.000 1.227 80 R HN 0.208 nan 8.270 nan 0.000 0.468 81 Q N -0.306 119.672 119.800 0.297 0.000 2.426 81 Q HA 0.396 4.736 4.340 0.000 0.000 0.278 81 Q C -0.616 175.575 176.000 0.319 0.000 1.007 81 Q CA -0.190 55.770 55.803 0.262 0.000 0.850 81 Q CB 2.238 31.121 28.738 0.243 0.000 1.427 81 Q HN 0.782 nan 8.270 nan 0.000 0.391 82 A N 2.576 125.519 122.820 0.205 0.000 1.968 82 A HA -0.021 4.299 4.320 0.000 0.000 0.217 82 A C 0.768 178.442 177.584 0.150 0.000 1.169 82 A CA 1.077 53.211 52.037 0.162 0.000 0.638 82 A CB -0.016 19.037 19.000 0.089 0.000 0.812 82 A HN 0.505 nan 8.150 nan 0.000 0.446 83 K N 0.791 121.280 120.400 0.149 0.000 2.218 83 K HA 0.328 4.648 4.320 0.000 0.000 0.276 83 K C 0.082 176.795 176.600 0.188 0.000 1.022 83 K CA -0.195 56.165 56.287 0.121 0.000 0.946 83 K CB 0.633 33.185 32.500 0.086 0.000 1.000 83 K HN 0.198 nan 8.250 nan 0.000 0.468 84 S N 3.435 119.222 115.700 0.144 0.000 2.568 84 S HA 0.026 4.496 4.470 0.000 0.000 0.282 84 S C -1.039 173.721 174.600 0.266 0.000 1.338 84 S CA -0.576 57.745 58.200 0.202 0.000 1.045 84 S CB 0.248 63.455 63.200 0.011 0.000 0.873 84 S HN 0.603 nan 8.310 nan 0.000 0.516 85 W N 4.922 126.331 121.300 0.182 0.000 2.736 85 W HA 0.609 5.269 4.660 -0.000 0.000 0.335 85 W C -0.978 175.613 176.519 0.121 0.000 1.059 85 W CA -1.070 56.357 57.345 0.136 0.000 1.226 85 W CB 1.460 30.985 29.460 0.109 0.000 1.416 85 W HN 0.651 nan 8.180 nan 0.000 0.505 86 R N 4.795 125.020 120.500 -0.459 0.000 2.393 86 R HA 0.446 4.786 4.340 0.000 0.000 0.315 86 R C -0.504 175.464 176.300 -0.553 0.000 0.952 86 R CA -0.386 55.487 56.100 -0.379 0.000 0.842 86 R CB 0.945 31.072 30.300 -0.289 0.000 1.163 86 R HN 0.589 nan 8.270 nan 0.000 0.450 87 R N 2.180 122.379 120.500 -0.501 0.000 2.549 87 R HA 0.369 4.709 4.340 0.000 0.000 0.259 87 R C 0.962 177.000 176.300 -0.438 0.000 1.095 87 R CA -0.743 54.832 56.100 -0.876 0.000 1.148 87 R CB 0.828 30.663 30.300 -0.775 0.000 1.181 87 R HN 0.562 nan 8.270 nan 0.000 0.571 88 R N 0.981 121.371 120.500 -0.183 0.000 2.075 88 R HA -0.142 4.198 4.340 0.000 0.000 0.232 88 R C 1.366 177.690 176.300 0.040 0.000 1.126 88 R CA 2.200 58.401 56.100 0.168 0.000 0.963 88 R CB -0.143 30.410 30.300 0.421 0.000 0.858 88 R HN 0.725 nan 8.270 nan 0.000 0.435 89 D N -2.021 118.380 120.400 0.000 0.000 2.178 89 D HA -0.106 4.534 4.640 0.000 0.000 0.201 89 D C 1.209 177.448 176.300 -0.101 0.000 0.980 89 D CA 1.500 55.480 54.000 -0.033 0.000 0.842 89 D CB 0.029 40.820 40.800 -0.015 0.000 0.948 89 D HN 0.476 nan 8.370 nan 0.000 0.472 90 G N -0.044 108.644 108.800 -0.186 0.000 2.229 90 G HA2 -0.206 3.754 3.960 0.000 0.000 0.189 90 G HA3 -0.206 3.754 3.960 0.000 0.000 0.189 90 G C 0.245 174.918 174.900 -0.378 0.000 1.000 90 G CA 0.078 45.020 45.100 -0.263 0.000 0.663 90 G HN 0.341 nan 8.290 nan 0.000 0.493 91 V N 1.362 121.112 119.914 -0.274 0.000 2.924 91 V HA 0.547 4.667 4.120 0.000 0.000 0.305 91 V C 0.483 176.414 176.094 -0.271 0.000 1.073 91 V CA 0.037 62.206 62.300 -0.219 0.000 1.098 91 V CB 1.051 32.803 31.823 -0.118 0.000 1.000 91 V HN 0.203 nan 8.190 nan 0.000 0.484 92 F N 3.715 123.636 119.950 -0.048 0.000 2.420 92 F HA 0.591 5.118 4.527 0.000 0.000 0.342 92 F C 0.125 175.873 175.800 -0.086 0.000 1.113 92 F CA -0.382 57.606 58.000 -0.021 0.000 1.059 92 F CB 1.224 40.246 39.000 0.037 0.000 1.128 92 F HN 0.185 nan 8.300 nan 0.000 0.475 93 L N 4.581 125.873 121.223 0.114 0.000 2.362 93 L HA 0.543 4.884 4.340 0.000 0.000 0.271 93 L C -1.165 175.587 176.870 -0.196 0.000 1.002 93 L CA -1.084 53.617 54.840 -0.231 0.000 0.818 93 L CB 1.823 43.773 42.059 -0.182 0.000 1.298 93 L HN 0.559 nan 8.230 nan 0.000 0.420 94 Y N 0.158 120.301 120.300 -0.262 0.000 2.644 94 Y HA 0.747 5.297 4.550 0.000 0.000 0.338 94 Y C -1.229 174.262 175.900 -0.681 0.000 1.119 94 Y CA -1.610 56.336 58.100 -0.258 0.000 1.060 94 Y CB 1.050 39.451 38.460 -0.099 0.000 1.294 94 Y HN 0.183 nan 8.280 nan 0.000 0.472 95 F N 0.149 120.259 119.950 0.267 0.000 2.594 95 F HA 0.434 4.961 4.527 0.000 0.000 0.335 95 F C 1.520 177.440 175.800 0.200 0.000 1.058 95 F CA -0.911 57.197 58.000 0.180 0.000 0.981 95 F CB 1.542 40.599 39.000 0.095 0.000 1.289 95 F HN 0.641 nan 8.300 nan 0.000 0.490 96 E N 0.579 120.964 120.200 0.309 0.000 2.047 96 E HA -0.136 4.214 4.350 0.000 0.000 0.191 96 E C -0.118 176.579 176.600 0.162 0.000 0.987 96 E CA 1.341 57.851 56.400 0.183 0.000 0.799 96 E CB -0.161 29.619 29.700 0.134 0.000 0.752 96 E HN 0.725 nan 8.360 nan 0.000 0.449 97 D N -0.791 119.722 120.400 0.190 0.000 2.525 97 D HA 0.173 4.813 4.640 0.000 0.000 0.249 97 D C -0.323 176.057 176.300 0.134 0.000 1.072 97 D CA -0.711 53.363 54.000 0.123 0.000 1.067 97 D CB 0.337 41.184 40.800 0.078 0.000 1.282 97 D HN -0.185 nan 8.370 nan 0.000 0.587 98 N N -0.679 118.071 118.700 0.084 0.000 2.425 98 N HA 0.577 5.317 4.740 0.000 0.000 0.268 98 N C -0.935 174.590 175.510 0.024 0.000 0.991 98 N CA -0.412 52.675 53.050 0.063 0.000 0.931 98 N CB 1.815 40.334 38.487 0.053 0.000 1.130 98 N HN 0.590 nan 8.380 nan 0.000 0.493 99 A N 0.919 123.732 122.820 -0.010 0.000 2.587 99 A HA 0.892 5.212 4.320 0.000 0.000 0.293 99 A C -0.495 177.053 177.584 -0.059 0.000 1.087 99 A CA -0.661 51.354 52.037 -0.036 0.000 0.692 99 A CB 1.896 20.863 19.000 -0.056 0.000 1.291 99 A HN 0.610 nan 8.150 nan 0.000 0.407 100 G N -0.810 107.956 108.800 -0.057 0.000 2.672 100 G HA2 0.760 4.721 3.960 0.000 0.000 0.292 100 G HA3 0.760 4.721 3.960 0.000 0.000 0.292 100 G C -0.923 173.929 174.900 -0.080 0.000 1.375 100 G CA 0.030 45.086 45.100 -0.075 0.000 0.890 100 G HN 1.839 nan 8.290 nan 0.000 0.476 101 V N -1.299 118.552 119.914 -0.104 0.000 2.715 101 V HA 0.716 4.836 4.120 0.000 0.000 0.310 101 V C 0.382 176.404 176.094 -0.119 0.000 1.054 101 V CA -1.187 61.054 62.300 -0.099 0.000 0.928 101 V CB 1.581 33.340 31.823 -0.106 0.000 1.007 101 V HN 0.918 nan 8.190 nan 0.000 0.437 102 I N 1.375 121.886 120.570 -0.098 0.000 2.278 102 I HA 0.775 4.945 4.170 0.000 0.000 0.296 102 I C 0.557 176.604 176.117 -0.116 0.000 1.121 102 I CA -0.186 61.054 61.300 -0.099 0.000 1.267 102 I CB 0.453 38.415 38.000 -0.064 0.000 1.447 102 I HN 0.798 nan 8.210 nan 0.000 0.509 103 A N 5.959 128.675 122.820 -0.172 0.000 2.272 103 A HA 0.413 4.733 4.320 0.000 0.000 0.275 103 A C 0.078 177.582 177.584 -0.134 0.000 1.096 103 A CA -0.637 51.281 52.037 -0.199 0.000 0.822 103 A CB 0.453 19.226 19.000 -0.378 0.000 1.088 103 A HN 0.842 nan 8.150 nan 0.000 0.495 104 N N 0.087 118.726 118.700 -0.102 0.000 2.482 104 N HA 0.319 5.059 4.740 0.000 0.000 0.279 104 N C -1.823 173.654 175.510 -0.055 0.000 1.182 104 N CA -1.462 51.551 53.050 -0.062 0.000 0.969 104 N CB 1.349 39.819 38.487 -0.028 0.000 1.201 104 N HN 0.370 nan 8.380 nan 0.000 0.523 105 P HA -0.088 nan 4.420 nan 0.000 0.226 105 P C 0.918 178.250 177.300 0.053 0.000 1.153 105 P CA 1.195 64.307 63.100 0.020 0.000 0.777 105 P CB 0.411 32.125 31.700 0.023 0.000 0.794 106 K N -0.265 120.155 120.400 0.034 0.000 2.148 106 K HA -0.015 4.305 4.320 0.000 0.000 0.204 106 K C 1.413 178.050 176.600 0.061 0.000 1.050 106 K CA 1.504 57.817 56.287 0.043 0.000 0.942 106 K CB -0.546 31.969 32.500 0.025 0.000 0.724 106 K HN 0.222 nan 8.250 nan 0.000 0.446 107 G N 0.441 109.265 108.800 0.039 0.000 2.179 107 G HA2 -0.222 3.738 3.960 0.000 0.000 0.220 107 G HA3 -0.222 3.738 3.960 0.000 0.000 0.220 107 G C -0.464 174.438 174.900 0.003 0.000 0.990 107 G CA 0.165 45.290 45.100 0.042 0.000 0.646 107 G HN 0.439 nan 8.290 nan 0.000 0.517 108 E N 0.835 121.032 120.200 -0.005 0.000 2.371 108 E HA 0.540 4.890 4.350 0.000 0.000 0.257 108 E C 1.058 177.642 176.600 -0.026 0.000 1.134 108 E CA -0.604 55.792 56.400 -0.008 0.000 0.919 108 E CB 0.383 30.080 29.700 -0.004 0.000 1.025 108 E HN 0.204 nan 8.360 nan 0.000 0.438 109 M N 1.120 120.707 119.600 -0.021 0.000 2.157 109 M HA 0.086 4.566 4.480 0.000 0.000 0.304 109 M C 0.763 177.042 176.300 -0.036 0.000 1.171 109 M CA 0.514 55.796 55.300 -0.029 0.000 1.157 109 M CB 0.212 32.801 32.600 -0.018 0.000 1.403 109 M HN 0.410 nan 8.290 nan 0.000 0.473 110 K N -0.837 119.539 120.400 -0.040 0.000 2.611 110 K HA 0.303 4.623 4.320 0.000 0.000 0.209 110 K C 0.094 176.678 176.600 -0.028 0.000 1.658 110 K CA 0.453 56.721 56.287 -0.031 0.000 1.080 110 K CB 1.291 33.771 32.500 -0.033 0.000 1.430 110 K HN 0.895 nan 8.250 nan 0.000 0.596 111 G N -0.367 108.414 108.800 -0.031 0.000 2.660 111 G HA2 0.390 4.350 3.960 0.000 0.000 0.294 111 G HA3 0.390 4.350 3.960 0.000 0.000 0.294 111 G C 0.290 175.176 174.900 -0.023 0.000 1.369 111 G CA -0.287 44.797 45.100 -0.026 0.000 0.912 111 G HN -0.104 nan 8.290 nan 0.000 0.479 112 S N -0.444 115.245 115.700 -0.018 0.000 2.368 112 S HA 0.280 4.750 4.470 0.000 0.000 0.224 112 S C 1.182 175.773 174.600 -0.014 0.000 1.029 112 S CA 1.377 59.569 58.200 -0.014 0.000 0.988 112 S CB -0.061 63.133 63.200 -0.010 0.000 0.838 112 S HN 1.197 nan 8.310 nan 0.000 0.462 113 A N -0.163 122.647 122.820 -0.017 0.000 2.530 113 A HA 0.799 5.119 4.320 0.000 0.000 0.288 113 A C -0.886 176.684 177.584 -0.022 0.000 1.172 113 A CA -0.672 51.355 52.037 -0.016 0.000 0.733 113 A CB 0.915 19.907 19.000 -0.012 0.000 1.320 113 A HN 0.256 nan 8.150 nan 0.000 0.419 114 I N -0.470 120.086 120.570 -0.023 0.000 2.924 114 I HA 0.644 4.814 4.170 0.000 0.000 0.316 114 I C -0.131 175.972 176.117 -0.024 0.000 1.014 114 I CA -0.329 60.953 61.300 -0.030 0.000 1.106 114 I CB 2.245 40.222 38.000 -0.039 0.000 1.311 114 I HN 0.631 nan 8.210 nan 0.000 0.502 115 T N 3.101 117.639 114.554 -0.027 0.000 2.879 115 T HA 0.651 5.001 4.350 0.000 0.000 0.290 115 T C -0.478 174.208 174.700 -0.023 0.000 0.993 115 T CA 0.436 62.525 62.100 -0.018 0.000 0.975 115 T CB 0.651 69.512 68.868 -0.012 0.000 0.981 115 T HN 1.211 nan 8.240 nan 0.000 0.439 116 G N 5.474 114.267 108.800 -0.013 0.000 2.756 116 G HA2 -0.050 3.910 3.960 0.000 0.000 0.678 116 G HA3 -0.050 3.910 3.960 0.000 0.000 0.678 116 G C -3.055 171.828 174.900 -0.028 0.000 1.349 116 G CA -0.594 44.503 45.100 -0.006 0.000 0.847 116 G HN 0.736 nan 8.290 nan 0.000 0.548 117 P HA 0.585 nan 4.420 nan 0.000 0.276 117 P C -0.533 176.666 177.300 -0.169 0.000 1.252 117 P CA -0.417 62.665 63.100 -0.031 0.000 0.802 117 P CB 1.889 33.648 31.700 0.097 0.000 1.035 118 V N 0.097 119.923 119.914 -0.147 0.000 2.823 118 V HA 0.695 4.815 4.120 0.000 0.000 0.312 118 V C 0.049 176.060 176.094 -0.139 0.000 1.072 118 V CA -0.685 61.480 62.300 -0.225 0.000 0.937 118 V CB 1.855 33.599 31.823 -0.132 0.000 1.013 118 V HN 0.759 nan 8.190 nan 0.000 0.430 119 G N 3.462 112.146 108.800 -0.193 0.000 2.432 119 G HA2 0.271 4.231 3.960 0.000 0.000 0.257 119 G HA3 0.271 4.231 3.960 0.000 0.000 0.257 119 G C 0.437 175.282 174.900 -0.091 0.000 1.238 119 G CA -0.328 44.730 45.100 -0.070 0.000 0.838 119 G HN 0.922 nan 8.290 nan 0.000 0.547 120 K N 0.768 121.141 120.400 -0.046 0.000 2.152 120 K HA -0.131 4.189 4.320 0.000 0.000 0.206 120 K C 2.400 178.966 176.600 -0.055 0.000 1.048 120 K CA 1.541 57.812 56.287 -0.027 0.000 0.933 120 K CB 0.117 32.626 32.500 0.014 0.000 0.721 120 K HN 0.762 nan 8.250 nan 0.000 0.447 121 E N 0.879 121.017 120.200 -0.102 0.000 2.118 121 E HA -0.208 4.142 4.350 0.000 0.000 0.195 121 E C 2.074 178.622 176.600 -0.088 0.000 0.992 121 E CA 1.498 57.822 56.400 -0.126 0.000 0.804 121 E CB -0.845 28.729 29.700 -0.211 0.000 0.741 121 E HN 0.327 nan 8.360 nan 0.000 0.458 122 C N 1.584 120.834 119.300 -0.084 0.000 2.440 122 C HA 0.199 4.659 4.460 0.000 0.000 0.278 122 C C 3.089 178.125 174.990 0.076 0.000 1.295 122 C CA 0.649 59.682 59.018 0.025 0.000 1.738 122 C CB -1.077 26.662 27.740 -0.002 0.000 1.987 122 C HN 0.600 nan 8.230 nan 0.000 0.492 123 A N 1.397 124.225 122.820 0.012 0.000 1.902 123 A HA -0.186 4.134 4.320 0.000 0.000 0.217 123 A C 1.871 179.461 177.584 0.009 0.000 1.181 123 A CA 1.993 54.043 52.037 0.022 0.000 0.623 123 A CB -0.596 18.402 19.000 -0.004 0.000 0.818 123 A HN 0.610 nan 8.150 nan 0.000 0.443 124 D N -0.224 120.158 120.400 -0.032 0.000 2.097 124 D HA -0.145 4.495 4.640 0.000 0.000 0.195 124 D C 1.977 178.215 176.300 -0.103 0.000 0.989 124 D CA 1.313 55.275 54.000 -0.065 0.000 0.827 124 D CB -0.284 40.463 40.800 -0.088 0.000 0.966 124 D HN 0.424 nan 8.370 nan 0.000 0.456 125 L N -0.929 120.219 121.223 -0.126 0.000 2.027 125 L HA -0.104 4.237 4.340 0.000 0.000 0.206 125 L C 0.369 176.920 176.870 -0.531 0.000 1.074 125 L CA 1.197 55.853 54.840 -0.307 0.000 0.745 125 L CB 0.107 42.022 42.059 -0.240 0.000 0.898 125 L HN 0.037 nan 8.230 nan 0.000 0.433 126 W N -0.020 121.263 121.300 -0.027 0.000 2.406 126 W HA 0.312 4.972 4.660 0.000 0.000 0.308 126 W C -1.411 175.091 176.519 -0.027 0.000 0.965 126 W CA -1.507 55.824 57.345 -0.024 0.000 1.589 126 W CB 0.438 29.883 29.460 -0.025 0.000 1.417 126 W HN -0.069 nan 8.180 nan 0.000 0.415 127 P HA -0.214 nan 4.420 nan 0.000 0.219 127 P C 1.492 178.845 177.300 0.088 0.000 1.146 127 P CA 1.413 64.553 63.100 0.067 0.000 0.808 127 P CB 0.520 32.229 31.700 0.016 0.000 0.779 128 R N -0.277 120.306 120.500 0.139 0.000 2.148 128 R HA 0.022 4.362 4.340 0.000 0.000 0.223 128 R C 2.241 178.591 176.300 0.084 0.000 1.088 128 R CA 0.647 56.812 56.100 0.108 0.000 0.985 128 R CB -1.324 29.059 30.300 0.138 0.000 0.880 128 R HN 0.205 nan 8.270 nan 0.000 0.451 129 V N 0.908 120.892 119.914 0.117 0.000 2.379 129 V HA -0.122 3.998 4.120 0.000 0.000 0.245 129 V C 2.499 178.614 176.094 0.036 0.000 1.044 129 V CA 1.623 63.953 62.300 0.050 0.000 1.036 129 V CB -0.739 31.118 31.823 0.056 0.000 0.664 129 V HN 0.248 nan 8.190 nan 0.000 0.453 130 A N -0.153 122.700 122.820 0.056 0.000 1.972 130 A HA -0.204 4.116 4.320 0.000 0.000 0.219 130 A C 2.422 180.016 177.584 0.017 0.000 1.169 130 A CA 2.108 54.163 52.037 0.030 0.000 0.635 130 A CB -0.668 18.351 19.000 0.031 0.000 0.810 130 A HN 0.502 nan 8.150 nan 0.000 0.446 131 S N 0.125 115.838 115.700 0.022 0.000 2.469 131 S HA -0.121 4.349 4.470 0.000 0.000 0.238 131 S C 0.943 175.547 174.600 0.007 0.000 0.998 131 S CA 1.414 59.622 58.200 0.014 0.000 0.957 131 S CB -0.447 62.763 63.200 0.018 0.000 0.764 131 S HN 0.799 nan 8.310 nan 0.000 0.514 132 N N 0.513 119.215 118.700 0.004 0.000 2.328 132 N HA 0.197 4.937 4.740 0.000 0.000 0.247 132 N C -1.041 174.463 175.510 -0.010 0.000 1.165 132 N CA -0.134 52.914 53.050 -0.004 0.000 0.873 132 N CB 0.889 39.370 38.487 -0.010 0.000 1.125 132 N HN -0.021 nan 8.380 nan 0.000 0.513 133 S N -0.355 115.340 115.700 -0.007 0.000 2.438 133 S HA 0.285 4.755 4.470 0.000 0.000 0.293 133 S C 1.421 176.017 174.600 -0.007 0.000 1.141 133 S CA -0.853 57.340 58.200 -0.012 0.000 1.080 133 S CB 1.534 64.727 63.200 -0.012 0.000 0.978 133 S HN 0.449 nan 8.310 nan 0.000 0.479 134 G N 2.697 111.493 108.800 -0.008 0.000 2.402 134 G HA2 0.058 4.018 3.960 0.000 0.000 0.216 134 G HA3 0.058 4.018 3.960 0.000 0.000 0.216 134 G C 0.204 175.105 174.900 0.002 0.000 1.162 134 G CA 0.593 45.691 45.100 -0.002 0.000 0.777 134 G HN 0.568 nan 8.290 nan 0.000 0.539 135 V N 0.077 119.992 119.914 0.000 0.000 2.760 135 V HA 0.559 4.679 4.120 0.000 0.000 0.309 135 V C -0.632 175.466 176.094 0.007 0.000 1.077 135 V CA -0.918 61.388 62.300 0.010 0.000 0.910 135 V CB 1.987 33.823 31.823 0.022 0.000 1.008 135 V HN 0.369 nan 8.190 nan 0.000 0.424 136 V N 2.735 122.657 119.914 0.014 0.000 2.588 136 V HA 0.989 5.109 4.120 0.000 0.000 0.304 136 V C -0.829 175.285 176.094 0.033 0.000 1.042 136 V CA -0.489 61.820 62.300 0.015 0.000 0.877 136 V CB 1.619 33.445 31.823 0.006 0.000 0.996 136 V HN 0.865 nan 8.190 nan 0.000 0.425 137 V N 0.000 119.946 119.914 0.054 0.000 2.409 137 V HA 0.000 4.120 4.120 0.000 0.000 0.244 137 V CA 0.000 62.339 62.300 0.066 0.000 1.235 137 V CB 0.000 31.892 31.823 0.115 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556