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 3cre_1_B DATA FIRST_RESID 1 DATA SEQUENCE GSFLPNSEQQ KSVDIVFSSP QDLTVSLIPV SGLKAGKNAP SAKIAKLVVN DATA SEQUENCE STTLKEFGVR GISNNVVDST GTAWRVAGKN TGKEIGVGLS SDSLRRSDST DATA SEQUENCE EKWNGVNWMT FNSNDTLDIV LTGPAQNVTA DTYPITLDVV GYQP 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.877 174.900 -0.038 0.000 0.946 1 G CA 0.000 45.068 45.100 -0.053 0.000 0.502 2 S N -1.455 114.189 115.700 -0.092 0.000 2.587 2 S HA 0.740 5.210 4.470 0.000 0.000 0.269 2 S C -1.710 172.817 174.600 -0.121 0.000 1.154 2 S CA -0.925 57.269 58.200 -0.010 0.000 0.824 2 S CB 1.415 64.645 63.200 0.051 0.000 1.118 2 S HN 0.844 nan 8.310 nan 0.000 0.462 3 F N 0.931 120.881 119.950 0.000 0.000 2.408 3 F HA 0.580 5.107 4.527 0.000 0.000 0.344 3 F C -0.290 175.510 175.800 0.000 0.000 1.112 3 F CA -0.919 57.081 58.000 0.000 0.000 1.096 3 F CB 1.071 40.071 39.000 0.001 0.000 1.129 3 F HN 0.352 nan 8.300 nan 0.000 0.486 4 L N 6.366 127.680 121.223 0.153 0.000 2.295 4 L HA 0.268 4.608 4.340 0.000 0.000 0.288 4 L C -1.078 175.850 176.870 0.097 0.000 1.079 4 L CA -1.265 53.629 54.840 0.091 0.000 0.830 4 L CB 0.214 42.301 42.059 0.047 0.000 1.200 4 L HN 0.413 nan 8.230 nan 0.000 0.438 5 P HA -0.077 nan 4.420 nan 0.000 0.225 5 P C 0.520 177.842 177.300 0.038 0.000 1.156 5 P CA 0.823 63.954 63.100 0.053 0.000 0.787 5 P CB 0.485 32.206 31.700 0.036 0.000 0.802 6 N N 1.021 119.741 118.700 0.033 0.000 2.188 6 N HA -0.090 4.650 4.740 0.000 0.000 0.184 6 N C 1.821 177.345 175.510 0.025 0.000 1.018 6 N CA 1.688 54.752 53.050 0.024 0.000 0.858 6 N CB -0.709 37.789 38.487 0.019 0.000 0.989 6 N HN 0.320 nan 8.380 nan 0.000 0.426 7 S N 0.055 115.773 115.700 0.031 0.000 2.603 7 S HA -0.028 4.442 4.470 0.000 0.000 0.229 7 S C 0.640 175.260 174.600 0.034 0.000 0.972 7 S CA -0.144 58.074 58.200 0.029 0.000 0.935 7 S CB -0.182 63.035 63.200 0.029 0.000 0.769 7 S HN 0.297 nan 8.310 nan 0.000 0.536 8 E N 1.224 121.446 120.200 0.037 0.000 2.398 8 E HA 0.148 4.498 4.350 0.000 0.000 0.263 8 E C -0.644 175.969 176.600 0.023 0.000 1.046 8 E CA 0.078 56.498 56.400 0.034 0.000 0.908 8 E CB 0.375 30.093 29.700 0.030 0.000 0.963 8 E HN 0.481 nan 8.360 nan 0.000 0.431 9 Q N 2.863 122.676 119.800 0.021 0.000 2.263 9 Q HA 0.115 4.455 4.340 0.000 0.000 0.262 9 Q C -1.378 174.630 176.000 0.014 0.000 0.984 9 Q CA -0.457 55.355 55.803 0.015 0.000 0.813 9 Q CB 2.136 30.883 28.738 0.015 0.000 1.299 9 Q HN 0.517 nan 8.270 nan 0.000 0.428 10 Q N 2.778 122.584 119.800 0.010 0.000 2.294 10 Q HA 0.308 4.648 4.340 0.000 0.000 0.257 10 Q C -1.139 174.866 176.000 0.008 0.000 0.955 10 Q CA -0.191 55.617 55.803 0.008 0.000 0.936 10 Q CB 0.822 29.564 28.738 0.006 0.000 1.188 10 Q HN 0.283 nan 8.270 nan 0.000 0.420 11 K N 1.428 121.834 120.400 0.009 0.000 2.203 11 K HA 0.570 4.890 4.320 0.000 0.000 0.251 11 K C -1.623 174.982 176.600 0.007 0.000 0.944 11 K CA -0.446 55.845 56.287 0.008 0.000 0.829 11 K CB 2.004 34.509 32.500 0.008 0.000 1.125 11 K HN 0.547 nan 8.250 nan 0.000 0.430 12 S N 1.014 116.718 115.700 0.006 0.000 2.543 12 S HA 0.638 5.108 4.470 0.000 0.000 0.271 12 S C -1.518 173.086 174.600 0.006 0.000 1.148 12 S CA -0.712 57.492 58.200 0.007 0.000 0.914 12 S CB 1.316 64.520 63.200 0.006 0.000 1.096 12 S HN 0.573 nan 8.310 nan 0.000 0.471 13 V N -0.658 119.260 119.914 0.007 0.000 3.181 13 V HA 0.829 4.949 4.120 0.000 0.000 0.308 13 V C -1.864 174.236 176.094 0.011 0.000 1.214 13 V CA -1.220 61.083 62.300 0.006 0.000 1.053 13 V CB 2.029 33.854 31.823 0.002 0.000 1.069 13 V HN 0.693 nan 8.190 nan 0.000 0.441 14 D N 1.678 122.084 120.400 0.009 0.000 2.248 14 D HA 0.690 5.330 4.640 0.000 0.000 0.246 14 D C -0.656 175.656 176.300 0.020 0.000 1.027 14 D CA -0.337 53.675 54.000 0.019 0.000 0.853 14 D CB 1.759 42.568 40.800 0.015 0.000 1.243 14 D HN 0.567 nan 8.370 nan 0.000 0.462 15 I N 1.674 122.274 120.570 0.051 0.000 2.353 15 I HA 0.293 4.463 4.170 0.000 0.000 0.293 15 I C -0.247 175.919 176.117 0.082 0.000 0.992 15 I CA -0.856 60.475 61.300 0.052 0.000 1.268 15 I CB 1.181 39.258 38.000 0.129 0.000 1.387 15 I HN 0.140 nan 8.210 nan 0.000 0.478 16 V N 7.108 126.989 119.914 -0.055 0.000 2.304 16 V HA 0.295 4.415 4.120 0.000 0.000 0.278 16 V C -0.502 175.536 176.094 -0.093 0.000 1.018 16 V CA -0.404 61.885 62.300 -0.017 0.000 0.814 16 V CB 0.681 32.473 31.823 -0.052 0.000 1.021 16 V HN 0.379 nan 8.190 nan 0.000 0.440 17 F N 2.766 122.704 119.950 -0.019 0.000 2.509 17 F HA 0.225 4.752 4.527 -0.000 0.000 0.344 17 F C 1.399 177.180 175.800 -0.032 0.000 1.197 17 F CA -0.685 57.302 58.000 -0.022 0.000 1.294 17 F CB 0.530 39.519 39.000 -0.018 0.000 1.643 17 F HN 0.491 nan 8.300 nan 0.000 0.596 18 S N -0.818 114.922 115.700 0.066 0.000 3.570 18 S HA -0.049 4.421 4.470 0.000 0.000 0.259 18 S C 1.575 176.175 174.600 0.001 0.000 1.150 18 S CA -0.120 58.093 58.200 0.022 0.000 1.139 18 S CB -0.063 63.129 63.200 -0.013 0.000 1.624 18 S HN 0.512 nan 8.310 nan 0.000 0.525 19 S N 3.063 118.761 115.700 -0.004 0.000 2.393 19 S HA -0.095 4.375 4.470 0.000 0.000 0.234 19 S C -1.299 173.241 174.600 -0.101 0.000 1.064 19 S CA 0.979 59.138 58.200 -0.068 0.000 1.088 19 S CB -1.420 61.723 63.200 -0.096 0.000 0.939 19 S HN 0.561 nan 8.310 nan 0.000 0.448 20 P HA 0.250 nan 4.420 nan 0.000 0.266 20 P C -0.104 177.141 177.300 -0.093 0.000 1.193 20 P CA 0.639 63.682 63.100 -0.095 0.000 0.770 20 P CB 0.379 32.039 31.700 -0.067 0.000 0.836 21 Q N 1.146 120.883 119.800 -0.105 0.000 2.721 21 Q HA 0.411 4.751 4.340 0.000 0.000 0.282 21 Q C -1.664 174.288 176.000 -0.080 0.000 0.932 21 Q CA -0.403 55.349 55.803 -0.085 0.000 0.816 21 Q CB 1.250 29.928 28.738 -0.100 0.000 1.506 21 Q HN 0.522 nan 8.270 nan 0.000 0.399 22 D N 0.408 120.778 120.400 -0.049 0.000 3.225 22 D HA 0.803 5.443 4.640 0.000 0.000 0.294 22 D C -1.017 175.272 176.300 -0.018 0.000 1.306 22 D CA -0.397 53.577 54.000 -0.045 0.000 1.019 22 D CB 0.858 41.626 40.800 -0.052 0.000 1.344 22 D HN 0.621 nan 8.370 nan 0.000 0.615 23 L N -3.052 118.152 121.223 -0.032 0.000 3.075 23 L HA 0.685 5.025 4.340 0.000 0.000 0.274 23 L C -1.331 175.490 176.870 -0.081 0.000 1.006 23 L CA -0.538 54.274 54.840 -0.047 0.000 0.972 23 L CB 0.382 42.420 42.059 -0.035 0.000 1.515 23 L HN 0.876 nan 8.230 nan 0.000 0.402 24 T N -1.114 113.367 114.554 -0.122 0.000 2.930 24 T HA 0.939 5.289 4.350 0.000 0.000 0.290 24 T C -0.542 174.064 174.700 -0.156 0.000 1.052 24 T CA -0.799 61.234 62.100 -0.111 0.000 1.017 24 T CB 2.230 71.048 68.868 -0.083 0.000 1.137 24 T HN 0.853 nan 8.240 nan 0.000 0.511 25 V N 0.734 120.580 119.914 -0.114 0.000 2.808 25 V HA 0.820 4.940 4.120 0.000 0.000 0.308 25 V C -0.671 175.378 176.094 -0.075 0.000 1.099 25 V CA -0.676 61.554 62.300 -0.117 0.000 0.920 25 V CB 1.869 33.636 31.823 -0.094 0.000 1.014 25 V HN 1.233 nan 8.190 nan 0.000 0.425 26 S N 3.641 119.299 115.700 -0.070 0.000 2.586 26 S HA 0.760 5.230 4.470 0.000 0.000 0.277 26 S C -1.760 172.822 174.600 -0.030 0.000 1.131 26 S CA -0.514 57.661 58.200 -0.040 0.000 0.848 26 S CB 2.008 65.188 63.200 -0.033 0.000 1.091 26 S HN 0.821 nan 8.310 nan 0.000 0.453 27 L N 2.242 123.459 121.223 -0.010 0.000 2.482 27 L HA 0.755 5.095 4.340 0.000 0.000 0.263 27 L C -2.055 174.824 176.870 0.014 0.000 0.957 27 L CA -0.305 54.538 54.840 0.006 0.000 0.836 27 L CB 1.514 43.583 42.059 0.016 0.000 1.324 27 L HN 0.777 nan 8.230 nan 0.000 0.406 28 I N 5.234 125.816 120.570 0.019 0.000 2.468 28 I HA 0.390 4.560 4.170 0.000 0.000 0.284 28 I C -2.262 173.871 176.117 0.026 0.000 1.038 28 I CA -1.547 59.764 61.300 0.019 0.000 1.083 28 I CB 1.974 39.982 38.000 0.013 0.000 1.223 28 I HN 0.476 nan 8.210 nan 0.000 0.443 29 P HA 0.083 nan 4.420 nan 0.000 0.268 29 P C -0.663 176.652 177.300 0.025 0.000 1.205 29 P CA -0.124 62.995 63.100 0.031 0.000 0.771 29 P CB 0.722 32.442 31.700 0.034 0.000 0.858 30 V N 3.108 123.037 119.914 0.024 0.000 2.439 30 V HA 0.251 4.371 4.120 0.000 0.000 0.282 30 V C 0.694 176.800 176.094 0.019 0.000 1.039 30 V CA -0.256 62.056 62.300 0.019 0.000 0.913 30 V CB 1.157 32.990 31.823 0.016 0.000 0.983 30 V HN 0.691 nan 8.190 nan 0.000 0.460 31 S N 2.908 118.619 115.700 0.017 0.000 2.681 31 S HA 0.681 5.151 4.470 0.000 0.000 0.270 31 S C 0.771 175.380 174.600 0.015 0.000 1.209 31 S CA 0.080 58.290 58.200 0.017 0.000 0.988 31 S CB 1.294 64.502 63.200 0.014 0.000 1.006 31 S HN 2.308 nan 8.310 nan 0.000 0.558 32 G N 0.144 108.953 108.800 0.015 0.000 2.368 32 G HA2 -0.129 3.831 3.960 0.000 0.000 0.290 32 G HA3 -0.129 3.831 3.960 0.000 0.000 0.290 32 G C -0.603 174.305 174.900 0.014 0.000 1.098 32 G CA 0.021 45.128 45.100 0.013 0.000 1.073 32 G HN 0.766 nan 8.290 nan 0.000 0.511 33 L N 0.203 121.437 121.223 0.018 0.000 2.365 33 L HA 0.729 5.069 4.340 0.000 0.000 0.273 33 L C -0.114 176.770 176.870 0.024 0.000 1.000 33 L CA -1.186 53.666 54.840 0.020 0.000 0.819 33 L CB 2.036 44.111 42.059 0.027 0.000 1.284 33 L HN -0.009 nan 8.230 nan 0.000 0.418 34 K N 1.647 122.060 120.400 0.021 0.000 2.375 34 K HA 0.726 5.046 4.320 0.000 0.000 0.249 34 K C -0.515 176.100 176.600 0.026 0.000 0.942 34 K CA -0.639 55.661 56.287 0.022 0.000 0.806 34 K CB 2.454 34.962 32.500 0.013 0.000 1.227 34 K HN 0.653 nan 8.250 nan 0.000 0.430 35 A N 0.721 123.561 122.820 0.032 0.000 2.327 35 A HA 0.682 5.002 4.320 0.000 0.000 0.255 35 A C 0.800 178.396 177.584 0.021 0.000 1.099 35 A CA 1.020 53.080 52.037 0.037 0.000 0.801 35 A CB -0.289 18.737 19.000 0.043 0.000 1.062 35 A HN 0.889 nan 8.150 nan 0.000 0.496 36 G N -0.151 108.660 108.800 0.018 0.000 2.508 36 G HA2 -0.158 3.802 3.960 0.000 0.000 0.220 36 G HA3 -0.158 3.802 3.960 0.000 0.000 0.220 36 G C 0.092 174.991 174.900 -0.002 0.000 1.287 36 G CA 0.177 45.281 45.100 0.008 0.000 0.916 36 G HN 1.108 nan 8.290 nan 0.000 0.574 37 K N 1.746 122.143 120.400 -0.005 0.000 2.167 37 K HA 0.132 4.452 4.320 0.000 0.000 0.275 37 K C 0.663 177.254 176.600 -0.014 0.000 1.103 37 K CA -0.208 56.072 56.287 -0.012 0.000 0.963 37 K CB -0.740 31.754 32.500 -0.010 0.000 1.243 37 K HN 0.466 nan 8.250 nan 0.000 0.407 38 N N 1.508 120.196 118.700 -0.020 0.000 2.326 38 N HA 0.023 4.763 4.740 0.000 0.000 0.239 38 N C -0.114 175.382 175.510 -0.024 0.000 1.301 38 N CA -0.060 52.977 53.050 -0.022 0.000 0.909 38 N CB 0.707 39.175 38.487 -0.031 0.000 1.156 38 N HN 0.533 nan 8.380 nan 0.000 0.462 39 A N 1.103 123.910 122.820 -0.021 0.000 2.386 39 A HA 0.289 4.609 4.320 0.000 0.000 0.248 39 A C -1.979 175.588 177.584 -0.028 0.000 1.082 39 A CA -0.850 51.174 52.037 -0.021 0.000 0.789 39 A CB -0.592 18.398 19.000 -0.016 0.000 1.025 39 A HN 0.425 nan 8.150 nan 0.000 0.490 40 P HA 0.083 nan 4.420 nan 0.000 0.263 40 P C 0.187 177.471 177.300 -0.027 0.000 1.175 40 P CA 1.210 64.292 63.100 -0.030 0.000 0.761 40 P CB 0.419 32.106 31.700 -0.022 0.000 0.794 41 S N 0.055 115.735 115.700 -0.034 0.000 3.641 41 S HA -0.186 4.284 4.470 0.000 0.000 0.346 41 S C 0.430 175.015 174.600 -0.026 0.000 1.074 41 S CA 0.635 58.818 58.200 -0.029 0.000 1.026 41 S CB -1.774 61.416 63.200 -0.017 0.000 0.908 41 S HN 0.793 nan 8.310 nan 0.000 0.479 42 A N 1.156 123.956 122.820 -0.033 0.000 2.347 42 A HA 0.450 4.770 4.320 0.000 0.000 0.287 42 A C 0.460 178.029 177.584 -0.026 0.000 1.199 42 A CA -0.238 51.783 52.037 -0.026 0.000 0.851 42 A CB 0.314 19.296 19.000 -0.029 0.000 1.118 42 A HN 0.445 nan 8.150 nan 0.000 0.525 43 K N 2.429 122.821 120.400 -0.014 0.000 2.379 43 K HA 0.264 4.584 4.320 0.000 0.000 0.284 43 K C 0.655 177.252 176.600 -0.005 0.000 1.044 43 K CA 0.150 56.432 56.287 -0.008 0.000 0.974 43 K CB 0.603 33.104 32.500 0.003 0.000 0.962 43 K HN 0.776 nan 8.250 nan 0.000 0.474 44 I N -1.497 119.070 120.570 -0.006 0.000 4.403 44 I HA 0.349 4.519 4.170 0.000 0.000 0.331 44 I C 0.248 176.378 176.117 0.021 0.000 1.327 44 I CA -0.321 60.982 61.300 0.005 0.000 1.175 44 I CB 0.911 38.907 38.000 -0.007 0.000 1.165 44 I HN 0.394 nan 8.210 nan 0.000 0.413 45 A N 1.372 124.209 122.820 0.028 0.000 2.583 45 A HA 0.760 5.080 4.320 0.000 0.000 0.289 45 A C -1.261 176.347 177.584 0.039 0.000 1.151 45 A CA -0.681 51.380 52.037 0.041 0.000 0.695 45 A CB 1.696 20.734 19.000 0.064 0.000 1.290 45 A HN 0.163 nan 8.150 nan 0.000 0.419 46 K N 1.016 121.439 120.400 0.038 0.000 2.690 46 K HA 0.413 4.733 4.320 0.000 0.000 0.243 46 K C -1.798 174.817 176.600 0.026 0.000 0.982 46 K CA -0.584 55.722 56.287 0.031 0.000 0.955 46 K CB 1.062 33.577 32.500 0.024 0.000 1.185 46 K HN 0.652 nan 8.250 nan 0.000 0.467 47 L N 5.239 126.478 121.223 0.027 0.000 2.433 47 L HA 0.198 4.538 4.340 0.000 0.000 0.275 47 L C -1.051 175.808 176.870 -0.018 0.000 1.128 47 L CA 0.210 55.052 54.840 0.004 0.000 0.875 47 L CB 0.894 42.960 42.059 0.013 0.000 1.171 47 L HN 0.313 nan 8.230 nan 0.000 0.463 48 V N 6.502 126.391 119.914 -0.041 0.000 2.406 48 V HA 0.374 4.494 4.120 0.000 0.000 0.272 48 V C -0.148 175.883 176.094 -0.105 0.000 1.043 48 V CA -0.484 61.789 62.300 -0.045 0.000 0.915 48 V CB 1.345 33.149 31.823 -0.031 0.000 0.988 48 V HN 0.523 nan 8.190 nan 0.000 0.466 49 V N 5.836 125.687 119.914 -0.105 0.000 2.385 49 V HA 0.536 4.656 4.120 0.000 0.000 0.277 49 V C -0.613 175.439 176.094 -0.069 0.000 1.012 49 V CA -0.691 61.495 62.300 -0.191 0.000 0.832 49 V CB 1.245 32.762 31.823 -0.510 0.000 1.028 49 V HN 1.046 nan 8.190 nan 0.000 0.436 50 N N 2.681 121.348 118.700 -0.054 0.000 2.416 50 N HA 0.849 5.589 4.740 0.000 0.000 0.276 50 N C -0.702 174.797 175.510 -0.018 0.000 1.261 50 N CA -0.674 52.369 53.050 -0.012 0.000 0.790 50 N CB 2.476 40.964 38.487 0.002 0.000 1.554 50 N HN 0.454 nan 8.380 nan 0.000 0.481 51 S N -1.353 114.346 115.700 -0.002 0.000 2.715 51 S HA 0.341 4.811 4.470 0.000 0.000 0.284 51 S C -1.244 173.357 174.600 0.001 0.000 1.216 51 S CA -0.153 58.043 58.200 -0.007 0.000 0.970 51 S CB -0.326 62.866 63.200 -0.014 0.000 1.273 51 S HN 0.935 nan 8.310 nan 0.000 0.509 52 T N 1.393 115.946 114.554 -0.002 0.000 4.750 52 T HA 0.271 4.621 4.350 0.000 0.000 0.216 52 T C 0.948 175.652 174.700 0.006 0.000 0.791 52 T CA 1.049 63.149 62.100 0.001 0.000 1.057 52 T CB -1.779 67.086 68.868 -0.004 0.000 1.433 52 T HN 1.996 nan 8.240 nan 0.000 1.019 53 T N 0.323 114.885 114.554 0.014 0.000 3.897 53 T HA -0.232 4.118 4.350 0.000 0.000 0.353 53 T C 0.221 174.936 174.700 0.025 0.000 0.758 53 T CA 0.557 62.670 62.100 0.022 0.000 1.883 53 T CB -2.512 66.366 68.868 0.017 0.000 1.849 53 T HN 0.719 nan 8.240 nan 0.000 0.791 54 L N -0.109 121.130 121.223 0.026 0.000 2.482 54 L HA 0.263 4.603 4.340 0.000 0.000 0.273 54 L C 1.885 178.789 176.870 0.056 0.000 1.228 54 L CA -0.430 54.428 54.840 0.029 0.000 0.827 54 L CB 0.199 42.270 42.059 0.020 0.000 1.099 54 L HN 0.182 nan 8.230 nan 0.000 0.494 55 K N 1.261 121.694 120.400 0.054 0.000 2.139 55 K HA 0.220 4.540 4.320 0.000 0.000 0.217 55 K C 0.238 176.909 176.600 0.119 0.000 1.025 55 K CA 0.623 56.951 56.287 0.068 0.000 0.947 55 K CB -0.041 32.480 32.500 0.034 0.000 0.897 55 K HN 0.519 nan 8.250 nan 0.000 0.457 56 E N 0.273 120.546 120.200 0.122 0.000 2.232 56 E HA 0.408 4.758 4.350 0.000 0.000 0.265 56 E C -0.754 176.035 176.600 0.315 0.000 1.001 56 E CA -0.684 55.829 56.400 0.189 0.000 0.870 56 E CB 1.255 31.076 29.700 0.201 0.000 1.175 56 E HN 0.110 nan 8.360 nan 0.000 0.407 57 F N -1.880 118.170 119.950 0.166 0.000 2.629 57 F HA 0.778 5.305 4.527 0.000 0.000 0.316 57 F C -0.282 175.663 175.800 0.240 0.000 1.081 57 F CA -1.030 57.062 58.000 0.154 0.000 0.954 57 F CB 1.179 40.245 39.000 0.111 0.000 1.337 57 F HN 0.394 nan 8.300 nan 0.000 0.474 58 G N 0.665 109.705 108.800 0.400 0.000 2.420 58 G HA2 0.631 4.591 3.960 0.000 0.000 0.331 58 G HA3 0.631 4.591 3.960 0.000 0.000 0.331 58 G C -2.043 173.184 174.900 0.544 0.000 1.168 58 G CA -1.129 44.180 45.100 0.349 0.000 0.936 58 G HN 1.099 nan 8.290 nan 0.000 0.479 59 V N 1.685 121.971 119.914 0.621 0.000 3.087 59 V HA 0.839 4.959 4.120 0.000 0.000 0.306 59 V C -0.992 175.325 176.094 0.372 0.000 1.187 59 V CA -1.000 61.617 62.300 0.528 0.000 0.999 59 V CB 2.290 34.305 31.823 0.321 0.000 1.049 59 V HN 0.918 nan 8.190 nan 0.000 0.431 60 R N 2.476 123.050 120.500 0.123 0.000 2.867 60 R HA 0.703 5.043 4.340 0.000 0.000 0.268 60 R C -0.190 175.836 176.300 -0.457 0.000 1.014 60 R CA -0.376 55.597 56.100 -0.212 0.000 0.946 60 R CB 2.178 32.180 30.300 -0.496 0.000 1.208 60 R HN 0.957 nan 8.270 nan 0.000 0.477 61 G N 1.424 109.812 108.800 -0.686 0.000 2.390 61 G HA2 0.436 4.396 3.960 0.000 0.000 0.270 61 G HA3 0.436 4.396 3.960 0.000 0.000 0.270 61 G C -0.440 173.976 174.900 -0.806 0.000 1.211 61 G CA -0.238 43.997 45.100 -1.442 0.000 0.842 61 G HN 0.226 nan 8.290 nan 0.000 0.519 62 I N 2.238 122.345 120.570 -0.772 0.000 2.476 62 I HA 0.428 4.598 4.170 0.000 0.000 0.281 62 I C 0.122 176.135 176.117 -0.173 0.000 1.040 62 I CA -0.500 60.603 61.300 -0.329 0.000 1.094 62 I CB 0.585 38.451 38.000 -0.224 0.000 1.219 62 I HN 0.686 nan 8.210 nan 0.000 0.450 63 S N 4.408 120.077 115.700 -0.052 0.000 2.724 63 S HA 0.427 4.897 4.470 0.000 0.000 0.278 63 S C 0.401 175.026 174.600 0.041 0.000 1.190 63 S CA -0.819 57.413 58.200 0.054 0.000 0.860 63 S CB 1.667 64.984 63.200 0.196 0.000 1.206 63 S HN 0.444 nan 8.310 nan 0.000 0.507 64 N N 1.295 120.028 118.700 0.055 0.000 2.120 64 N HA -0.071 4.669 4.740 0.000 0.000 0.188 64 N C 0.107 175.642 175.510 0.041 0.000 1.024 64 N CA 1.026 54.099 53.050 0.038 0.000 0.852 64 N CB -0.444 38.066 38.487 0.039 0.000 1.003 64 N HN 0.669 nan 8.380 nan 0.000 0.424 65 N N 1.363 120.103 118.700 0.066 0.000 2.800 65 N HA 0.136 4.876 4.740 0.000 0.000 0.240 65 N C -1.341 174.232 175.510 0.105 0.000 1.096 65 N CA -0.069 53.020 53.050 0.065 0.000 0.877 65 N CB 0.857 39.376 38.487 0.054 0.000 1.138 65 N HN -0.240 nan 8.380 nan 0.000 0.509 66 V N 2.691 122.653 119.914 0.081 0.000 2.546 66 V HA 0.193 4.313 4.120 0.000 0.000 0.284 66 V C 0.998 177.129 176.094 0.063 0.000 1.050 66 V CA -0.496 61.864 62.300 0.099 0.000 0.981 66 V CB 1.409 33.242 31.823 0.016 0.000 0.990 66 V HN 0.469 nan 8.190 nan 0.000 0.474 67 V N 0.543 120.504 119.914 0.078 0.000 2.711 67 V HA 0.592 4.712 4.120 0.000 0.000 0.335 67 V C -0.813 175.302 176.094 0.035 0.000 1.235 67 V CA -0.446 61.879 62.300 0.043 0.000 1.250 67 V CB 0.056 31.901 31.823 0.036 0.000 1.469 67 V HN 0.928 nan 8.190 nan 0.000 0.646 68 D N -0.796 119.618 120.400 0.024 0.000 2.706 68 D HA 0.251 4.891 4.640 0.000 0.000 0.225 68 D C 0.737 177.028 176.300 -0.016 0.000 1.241 68 D CA 0.290 54.297 54.000 0.012 0.000 0.784 68 D CB 1.351 42.171 40.800 0.033 0.000 1.521 68 D HN 0.197 nan 8.370 nan 0.000 0.461 69 S N 0.668 116.355 115.700 -0.020 0.000 2.357 69 S HA -0.188 4.282 4.470 0.000 0.000 0.221 69 S C 1.863 176.432 174.600 -0.052 0.000 1.031 69 S CA 1.974 60.150 58.200 -0.039 0.000 0.982 69 S CB -1.308 61.876 63.200 -0.027 0.000 0.853 69 S HN 0.762 nan 8.310 nan 0.000 0.458 70 T N -0.698 113.839 114.554 -0.028 0.000 2.720 70 T HA 0.354 4.704 4.350 0.000 0.000 0.268 70 T C 1.332 176.005 174.700 -0.045 0.000 1.037 70 T CA 0.905 62.991 62.100 -0.024 0.000 1.144 70 T CB -1.412 67.458 68.868 0.003 0.000 0.864 70 T HN 1.618 nan 8.240 nan 0.000 0.444 71 G N 0.128 108.906 108.800 -0.037 0.000 2.484 71 G HA2 0.376 4.337 3.960 0.000 0.000 0.685 71 G HA3 0.376 4.337 3.960 0.000 0.000 0.685 71 G C 0.120 175.060 174.900 0.066 0.000 1.294 71 G CA -0.041 45.027 45.100 -0.053 0.000 0.879 71 G HN 1.897 nan 8.290 nan 0.000 0.646 72 T N -4.220 110.396 114.554 0.103 0.000 4.308 72 T HA 0.332 4.682 4.350 0.000 0.000 0.338 72 T C 0.333 175.270 174.700 0.396 0.000 0.756 72 T CA 1.958 64.238 62.100 0.299 0.000 1.963 72 T CB -1.941 67.100 68.868 0.287 0.000 1.887 72 T HN 2.664 nan 8.240 nan 0.000 0.916 73 A N 0.660 123.721 122.820 0.400 0.000 2.442 73 A HA 0.728 5.048 4.320 0.000 0.000 0.284 73 A C -0.592 177.219 177.584 0.379 0.000 1.058 73 A CA -0.460 51.760 52.037 0.304 0.000 0.738 73 A CB 0.807 19.876 19.000 0.114 0.000 1.242 73 A HN 1.704 nan 8.150 nan 0.000 0.421 74 W N 1.605 122.893 121.300 -0.019 0.000 3.042 74 W HA 0.850 5.510 4.660 -0.000 0.000 0.342 74 W C -0.915 175.592 176.519 -0.020 0.000 1.240 74 W CA -0.960 56.372 57.345 -0.021 0.000 1.166 74 W CB 0.997 30.446 29.460 -0.020 0.000 1.469 74 W HN 0.625 nan 8.180 nan 0.000 0.579 75 R N 1.178 121.719 120.500 0.070 0.000 2.854 75 R HA 0.761 5.101 4.340 0.000 0.000 0.271 75 R C -1.044 175.303 176.300 0.077 0.000 0.996 75 R CA -1.266 54.811 56.100 -0.039 0.000 0.961 75 R CB 2.359 32.648 30.300 -0.018 0.000 1.182 75 R HN 0.607 nan 8.270 nan 0.000 0.479 76 V N -1.717 118.217 119.914 0.034 0.000 2.760 76 V HA 0.857 4.977 4.120 0.000 0.000 0.309 76 V C -0.575 175.594 176.094 0.125 0.000 1.077 76 V CA -1.002 61.367 62.300 0.116 0.000 0.910 76 V CB 1.706 33.621 31.823 0.154 0.000 1.008 76 V HN 0.903 nan 8.190 nan 0.000 0.424 77 A N 3.320 126.229 122.820 0.148 0.000 2.306 77 A HA 0.926 5.246 4.320 0.000 0.000 0.314 77 A C 0.688 178.390 177.584 0.197 0.000 1.164 77 A CA 0.053 52.189 52.037 0.164 0.000 0.822 77 A CB 0.934 19.993 19.000 0.097 0.000 1.130 77 A HN 1.907 nan 8.150 nan 0.000 0.496 78 G N 0.282 109.205 108.800 0.205 0.000 2.653 78 G HA2 0.361 4.321 3.960 0.000 0.000 0.265 78 G HA3 0.361 4.321 3.960 0.000 0.000 0.265 78 G C 0.518 175.379 174.900 -0.065 0.000 1.237 78 G CA -0.298 44.769 45.100 -0.057 0.000 0.946 78 G HN 0.783 nan 8.290 nan 0.000 0.522 79 K N -0.535 119.785 120.400 -0.133 0.000 2.141 79 K HA 0.009 4.329 4.320 0.000 0.000 0.202 79 K C 2.242 178.795 176.600 -0.079 0.000 1.045 79 K CA 0.567 56.806 56.287 -0.080 0.000 0.971 79 K CB -0.024 32.431 32.500 -0.075 0.000 0.795 79 K HN 0.300 nan 8.250 nan 0.000 0.459 80 N N 0.581 119.212 118.700 -0.115 0.000 2.092 80 N HA -0.109 4.631 4.740 0.000 0.000 0.189 80 N C 1.987 177.463 175.510 -0.057 0.000 1.040 80 N CA 2.174 55.175 53.050 -0.082 0.000 0.845 80 N CB -0.475 37.956 38.487 -0.094 0.000 1.017 80 N HN 0.324 nan 8.380 nan 0.000 0.426 81 T N -4.318 110.198 114.554 -0.062 0.000 3.000 81 T HA 0.336 4.686 4.350 0.000 0.000 0.248 81 T C 1.313 176.009 174.700 -0.007 0.000 1.034 81 T CA 0.683 62.767 62.100 -0.027 0.000 1.060 81 T CB 0.404 69.263 68.868 -0.015 0.000 0.983 81 T HN 0.317 nan 8.240 nan 0.000 0.482 82 G N 2.118 110.915 108.800 -0.005 0.000 2.149 82 G HA2 -0.224 3.736 3.960 0.000 0.000 0.235 82 G HA3 -0.224 3.736 3.960 0.000 0.000 0.235 82 G C -0.138 174.808 174.900 0.076 0.000 1.018 82 G CA 0.020 45.141 45.100 0.036 0.000 0.728 82 G HN 0.699 nan 8.290 nan 0.000 0.508 83 K N 0.382 120.851 120.400 0.114 0.000 2.319 83 K HA 0.374 4.694 4.320 0.000 0.000 0.265 83 K C 0.597 177.295 176.600 0.163 0.000 1.000 83 K CA -0.007 56.355 56.287 0.125 0.000 0.943 83 K CB 0.831 33.408 32.500 0.130 0.000 0.950 83 K HN 0.486 nan 8.250 nan 0.000 0.485 84 E N 1.992 122.238 120.200 0.077 0.000 2.283 84 E HA 0.352 4.702 4.350 0.000 0.000 0.271 84 E C -0.234 176.329 176.600 -0.060 0.000 1.031 84 E CA -0.562 55.856 56.400 0.030 0.000 0.868 84 E CB 1.068 30.775 29.700 0.012 0.000 1.094 84 E HN 0.434 nan 8.360 nan 0.000 0.401 85 I N -2.267 118.214 120.570 -0.147 0.000 2.619 85 I HA 0.566 4.736 4.170 0.000 0.000 0.292 85 I C 0.125 176.114 176.117 -0.213 0.000 1.100 85 I CA -1.213 59.943 61.300 -0.240 0.000 1.043 85 I CB 1.885 39.611 38.000 -0.456 0.000 1.239 85 I HN 0.499 nan 8.210 nan 0.000 0.420 86 G N 4.472 113.153 108.800 -0.198 0.000 2.442 86 G HA2 0.508 4.468 3.960 0.000 0.000 0.249 86 G HA3 0.508 4.468 3.960 0.000 0.000 0.249 86 G C -0.200 174.509 174.900 -0.317 0.000 1.263 86 G CA -0.152 44.812 45.100 -0.226 0.000 0.846 86 G HN 1.007 nan 8.290 nan 0.000 0.555 87 V N 0.005 119.629 119.914 -0.484 0.000 3.160 87 V HA 1.082 5.202 4.120 0.000 0.000 0.310 87 V C 0.248 175.815 176.094 -0.879 0.000 1.181 87 V CA -0.279 61.625 62.300 -0.660 0.000 1.047 87 V CB 1.554 32.906 31.823 -0.785 0.000 1.068 87 V HN 1.764 nan 8.190 nan 0.000 0.441 88 G N 0.222 108.549 108.800 -0.788 0.000 2.368 88 G HA2 0.478 4.438 3.960 0.000 0.000 0.293 88 G HA3 0.478 4.438 3.960 0.000 0.000 0.293 88 G C -1.527 173.267 174.900 -0.177 0.000 1.467 88 G CA -1.022 43.739 45.100 -0.566 0.000 0.804 88 G HN 0.951 nan 8.290 nan 0.000 0.535 89 L N 1.148 122.408 121.223 0.062 0.000 2.467 89 L HA 0.384 4.724 4.340 0.000 0.000 0.270 89 L C 1.594 178.490 176.870 0.042 0.000 1.205 89 L CA -0.432 54.460 54.840 0.087 0.000 0.828 89 L CB 0.934 43.066 42.059 0.121 0.000 1.101 89 L HN 0.781 nan 8.230 nan 0.000 0.479 90 S N 0.365 116.090 115.700 0.042 0.000 2.584 90 S HA 0.061 4.531 4.470 0.000 0.000 0.270 90 S C 1.042 175.671 174.600 0.049 0.000 1.346 90 S CA -0.521 57.697 58.200 0.031 0.000 1.018 90 S CB 1.280 64.499 63.200 0.032 0.000 0.899 90 S HN 0.596 nan 8.310 nan 0.000 0.542 91 S N 1.316 117.035 115.700 0.031 0.000 2.419 91 S HA -0.109 4.361 4.470 0.000 0.000 0.233 91 S C 1.109 175.738 174.600 0.047 0.000 1.016 91 S CA 1.598 59.819 58.200 0.035 0.000 0.974 91 S CB -0.650 62.561 63.200 0.018 0.000 0.786 91 S HN 0.841 nan 8.310 nan 0.000 0.492 92 D N 1.381 121.810 120.400 0.049 0.000 2.097 92 D HA -0.030 4.610 4.640 0.000 0.000 0.197 92 D C 2.119 178.474 176.300 0.091 0.000 0.984 92 D CA 1.226 55.261 54.000 0.058 0.000 0.826 92 D CB -0.288 40.543 40.800 0.051 0.000 0.973 92 D HN 0.204 nan 8.370 nan 0.000 0.460 93 S N 0.176 115.946 115.700 0.117 0.000 2.370 93 S HA -0.104 4.366 4.470 0.000 0.000 0.226 93 S C 2.034 176.815 174.600 0.301 0.000 1.033 93 S CA 0.646 58.965 58.200 0.199 0.000 1.011 93 S CB -0.315 62.977 63.200 0.152 0.000 0.852 93 S HN 0.238 nan 8.310 nan 0.000 0.457 94 L N 0.827 122.181 121.223 0.219 0.000 2.131 94 L HA -0.098 4.242 4.340 0.000 0.000 0.210 94 L C 2.637 179.550 176.870 0.072 0.000 1.092 94 L CA 1.186 56.130 54.840 0.174 0.000 0.759 94 L CB -0.476 41.652 42.059 0.116 0.000 0.903 94 L HN 0.244 nan 8.230 nan 0.000 0.435 95 R N -0.274 120.263 120.500 0.061 0.000 2.090 95 R HA -0.052 4.288 4.340 0.000 0.000 0.228 95 R C 2.397 178.709 176.300 0.019 0.000 1.110 95 R CA 0.712 56.827 56.100 0.025 0.000 0.973 95 R CB -0.205 30.110 30.300 0.026 0.000 0.869 95 R HN 0.311 nan 8.270 nan 0.000 0.440 96 R N 1.228 121.767 120.500 0.066 0.000 2.120 96 R HA -0.049 4.291 4.340 0.000 0.000 0.234 96 R C 1.100 177.382 176.300 -0.029 0.000 1.123 96 R CA 0.941 57.080 56.100 0.066 0.000 0.975 96 R CB -0.328 30.062 30.300 0.151 0.000 0.866 96 R HN 0.189 nan 8.270 nan 0.000 0.446 97 S N 0.657 116.271 115.700 -0.143 0.000 2.542 97 S HA -0.112 4.358 4.470 0.000 0.000 0.287 97 S C 0.166 174.479 174.600 -0.479 0.000 1.315 97 S CA 0.215 57.966 58.200 -0.749 0.000 1.037 97 S CB 0.794 63.376 63.200 -1.029 0.000 0.822 97 S HN 0.139 nan 8.310 nan 0.000 0.513 98 D N 1.104 121.176 120.400 -0.545 0.000 2.414 98 D HA 0.250 4.890 4.640 0.000 0.000 0.237 98 D C 0.812 176.960 176.300 -0.253 0.000 0.975 98 D CA 0.948 54.777 54.000 -0.284 0.000 0.917 98 D CB 0.310 40.992 40.800 -0.197 0.000 1.061 98 D HN 0.553 nan 8.370 nan 0.000 0.480 99 S N -1.813 113.699 115.700 -0.313 0.000 2.752 99 S HA 0.463 4.933 4.470 0.000 0.000 0.284 99 S C -1.541 172.918 174.600 -0.236 0.000 1.189 99 S CA -0.743 57.314 58.200 -0.237 0.000 0.835 99 S CB 1.452 64.535 63.200 -0.194 0.000 1.192 99 S HN -0.080 nan 8.310 nan 0.000 0.506 100 T N 2.604 117.059 114.554 -0.164 0.000 3.149 100 T HA 0.427 4.777 4.350 0.000 0.000 0.373 100 T C -1.009 173.627 174.700 -0.107 0.000 1.364 100 T CA -0.500 61.536 62.100 -0.106 0.000 1.110 100 T CB 0.392 69.224 68.868 -0.061 0.000 1.127 100 T HN 0.375 nan 8.240 nan 0.000 0.576 101 E N 2.041 122.147 120.200 -0.156 0.000 2.283 101 E HA 0.339 4.689 4.350 0.000 0.000 0.271 101 E C 0.030 176.658 176.600 0.048 0.000 1.031 101 E CA -0.610 55.662 56.400 -0.213 0.000 0.868 101 E CB 1.537 30.734 29.700 -0.839 0.000 1.094 101 E HN 0.391 nan 8.360 nan 0.000 0.401 102 K N 1.740 122.205 120.400 0.108 0.000 2.901 102 K HA 0.095 4.415 4.320 0.000 0.000 0.199 102 K C -0.515 176.280 176.600 0.324 0.000 1.140 102 K CA -0.633 55.773 56.287 0.199 0.000 1.030 102 K CB 0.381 32.946 32.500 0.109 0.000 1.437 102 K HN 0.393 nan 8.250 nan 0.000 0.552 103 W N 3.803 125.239 121.300 0.226 0.000 2.676 103 W HA -0.157 4.503 4.660 -0.000 0.000 0.359 103 W C -0.163 176.446 176.519 0.150 0.000 1.291 103 W CA 0.548 58.010 57.345 0.194 0.000 1.279 103 W CB -1.089 28.515 29.460 0.241 0.000 1.336 103 W HN 0.564 nan 8.180 nan 0.000 0.584 104 N N 3.449 122.412 118.700 0.437 0.000 2.708 104 N HA -0.222 4.518 4.740 0.000 0.000 0.251 104 N C 1.193 176.787 175.510 0.139 0.000 1.017 104 N CA 2.293 55.480 53.050 0.228 0.000 0.742 104 N CB -1.442 37.157 38.487 0.187 0.000 0.943 104 N HN 0.942 nan 8.380 nan 0.000 0.539 105 G N -3.195 105.695 108.800 0.149 0.000 2.299 105 G HA2 -0.337 3.623 3.960 0.000 0.000 0.237 105 G HA3 -0.337 3.623 3.960 0.000 0.000 0.237 105 G C 0.038 174.991 174.900 0.089 0.000 1.027 105 G CA 0.090 45.246 45.100 0.093 0.000 0.619 105 G HN 0.536 nan 8.290 nan 0.000 0.513 106 V N 3.855 123.840 119.914 0.118 0.000 2.421 106 V HA 0.210 4.330 4.120 0.000 0.000 0.271 106 V C 0.661 176.832 176.094 0.129 0.000 1.031 106 V CA -0.692 61.650 62.300 0.071 0.000 1.032 106 V CB 0.524 32.370 31.823 0.038 0.000 1.009 106 V HN 0.440 nan 8.190 nan 0.000 0.477 107 N N 4.270 122.967 118.700 -0.006 0.000 2.395 107 N HA 0.098 4.838 4.740 0.000 0.000 0.246 107 N C -0.810 174.639 175.510 -0.102 0.000 1.246 107 N CA 0.366 53.419 53.050 0.006 0.000 0.879 107 N CB 0.675 39.135 38.487 -0.045 0.000 1.098 107 N HN 0.621 nan 8.380 nan 0.000 0.444 108 W N 0.748 122.069 121.300 0.034 0.000 3.022 108 W HA 0.417 5.077 4.660 -0.000 0.000 0.335 108 W C -0.144 176.371 176.519 -0.008 0.000 1.133 108 W CA -0.616 56.760 57.345 0.052 0.000 1.219 108 W CB 1.009 30.537 29.460 0.113 0.000 1.409 108 W HN 0.127 nan 8.180 nan 0.000 0.507 109 M N 2.824 122.575 119.600 0.253 0.000 2.216 109 M HA 0.400 4.880 4.480 0.000 0.000 0.356 109 M C 0.504 176.886 176.300 0.135 0.000 1.205 109 M CA -0.257 55.128 55.300 0.142 0.000 1.122 109 M CB 1.060 33.783 32.600 0.205 0.000 1.571 109 M HN 0.454 nan 8.290 nan 0.000 0.464 110 T N -0.096 114.293 114.554 -0.275 0.000 2.918 110 T HA 0.791 5.141 4.350 0.000 0.000 0.286 110 T C -0.858 173.321 174.700 -0.869 0.000 1.026 110 T CA -0.619 61.286 62.100 -0.326 0.000 1.031 110 T CB 1.082 69.809 68.868 -0.234 0.000 1.046 110 T HN 0.394 nan 8.240 nan 0.000 0.479 111 F N 0.394 119.989 119.950 -0.593 0.000 2.591 111 F HA 0.414 4.941 4.527 0.000 0.000 0.309 111 F C 0.512 176.104 175.800 -0.347 0.000 1.098 111 F CA -1.273 56.367 58.000 -0.599 0.000 0.937 111 F CB 1.753 40.119 39.000 -1.057 0.000 1.250 111 F HN 0.545 nan 8.300 nan 0.000 0.447 112 N N 1.341 120.074 118.700 0.054 0.000 2.301 112 N HA -0.065 4.675 4.740 0.000 0.000 0.267 112 N C 0.232 175.974 175.510 0.387 0.000 1.304 112 N CA 0.320 53.474 53.050 0.174 0.000 0.851 112 N CB 0.684 39.249 38.487 0.130 0.000 1.070 112 N HN 0.652 nan 8.380 nan 0.000 0.483 113 S N 2.038 118.000 115.700 0.437 0.000 3.844 113 S HA 0.047 4.517 4.470 0.000 0.000 0.193 113 S C 0.072 174.791 174.600 0.197 0.000 1.255 113 S CA -0.361 58.074 58.200 0.393 0.000 1.028 113 S CB -0.607 62.736 63.200 0.238 0.000 1.436 113 S HN 0.479 nan 8.310 nan 0.000 0.442 114 N N 2.146 120.981 118.700 0.226 0.000 2.700 114 N HA 0.177 4.917 4.740 0.000 0.000 0.242 114 N C -1.689 173.906 175.510 0.142 0.000 1.541 114 N CA -0.171 52.960 53.050 0.134 0.000 0.764 114 N CB 1.208 39.760 38.487 0.108 0.000 1.319 114 N HN 0.731 nan 8.380 nan 0.000 0.518 115 D N -1.252 119.231 120.400 0.138 0.000 2.692 115 D HA 0.208 4.848 4.640 0.000 0.000 0.290 115 D C -0.697 175.655 176.300 0.086 0.000 1.281 115 D CA -0.436 53.644 54.000 0.132 0.000 0.804 115 D CB 0.597 41.527 40.800 0.216 0.000 1.331 115 D HN -0.049 nan 8.370 nan 0.000 0.432 116 T N -1.015 113.586 114.554 0.079 0.000 3.155 116 T HA 0.497 4.847 4.350 0.000 0.000 0.384 116 T C -0.114 174.625 174.700 0.065 0.000 1.351 116 T CA -0.776 61.358 62.100 0.056 0.000 1.198 116 T CB -0.545 68.346 68.868 0.039 0.000 1.106 116 T HN 0.407 nan 8.240 nan 0.000 0.564 117 L N 3.268 124.536 121.223 0.074 0.000 2.433 117 L HA 0.318 4.658 4.340 0.000 0.000 0.275 117 L C 0.238 177.132 176.870 0.040 0.000 1.128 117 L CA -0.348 54.525 54.840 0.054 0.000 0.875 117 L CB 0.233 42.286 42.059 -0.010 0.000 1.171 117 L HN 0.590 nan 8.230 nan 0.000 0.463 118 D N 4.093 124.518 120.400 0.041 0.000 2.255 118 D HA 0.354 4.994 4.640 0.000 0.000 0.249 118 D C 0.040 176.360 176.300 0.035 0.000 1.078 118 D CA -0.348 53.673 54.000 0.035 0.000 0.896 118 D CB 2.412 43.229 40.800 0.028 0.000 1.194 118 D HN 0.167 nan 8.370 nan 0.000 0.429 119 I N 1.632 122.224 120.570 0.036 0.000 2.428 119 I HA 0.282 4.452 4.170 0.000 0.000 0.296 119 I C 0.588 176.691 176.117 -0.022 0.000 0.985 119 I CA -0.797 60.520 61.300 0.028 0.000 1.260 119 I CB 1.194 39.237 38.000 0.071 0.000 1.389 119 I HN 0.138 nan 8.210 nan 0.000 0.484 120 V N 3.690 123.559 119.914 -0.073 0.000 3.114 120 V HA 0.542 4.662 4.120 0.000 0.000 0.308 120 V C -0.513 175.495 176.094 -0.144 0.000 1.168 120 V CA -1.122 61.127 62.300 -0.085 0.000 1.015 120 V CB 2.220 34.008 31.823 -0.059 0.000 1.050 120 V HN 0.478 nan 8.190 nan 0.000 0.433 121 L N 3.444 124.589 121.223 -0.130 0.000 2.433 121 L HA 0.346 4.686 4.340 0.000 0.000 0.284 121 L C 0.916 177.708 176.870 -0.131 0.000 1.120 121 L CA 0.111 54.858 54.840 -0.156 0.000 0.879 121 L CB 0.482 42.459 42.059 -0.137 0.000 1.232 121 L HN 0.981 nan 8.230 nan 0.000 0.454 122 T N 0.235 114.698 114.554 -0.152 0.000 2.851 122 T HA 0.682 5.032 4.350 0.000 0.000 0.298 122 T C 0.479 175.123 174.700 -0.093 0.000 0.977 122 T CA 0.020 62.054 62.100 -0.111 0.000 1.126 122 T CB 1.880 70.678 68.868 -0.117 0.000 0.916 122 T HN 0.837 nan 8.240 nan 0.000 0.529 123 G N 2.784 111.545 108.800 -0.066 0.000 2.351 123 G HA2 0.406 4.366 3.960 0.000 0.000 0.279 123 G HA3 0.406 4.366 3.960 0.000 0.000 0.279 123 G C -2.737 172.139 174.900 -0.041 0.000 1.297 123 G CA -1.103 43.965 45.100 -0.054 0.000 0.886 123 G HN 0.809 nan 8.290 nan 0.000 0.493 124 P HA 0.448 nan 4.420 nan 0.000 0.269 124 P C 0.471 177.746 177.300 -0.041 0.000 1.205 124 P CA 0.705 63.784 63.100 -0.034 0.000 0.780 124 P CB 0.310 31.992 31.700 -0.030 0.000 0.858 125 A N 1.676 124.474 122.820 -0.036 0.000 2.346 125 A HA 0.249 4.569 4.320 0.000 0.000 0.252 125 A C -0.276 177.281 177.584 -0.045 0.000 1.089 125 A CA -0.013 51.999 52.037 -0.041 0.000 0.797 125 A CB 0.189 19.170 19.000 -0.032 0.000 1.047 125 A HN 0.586 nan 8.150 nan 0.000 0.494 126 Q N 0.626 120.395 119.800 -0.052 0.000 2.304 126 Q HA 0.234 4.574 4.340 0.000 0.000 0.270 126 Q C -0.898 175.074 176.000 -0.046 0.000 1.035 126 Q CA -0.557 55.211 55.803 -0.058 0.000 0.781 126 Q CB 1.820 30.505 28.738 -0.089 0.000 1.261 126 Q HN 0.794 nan 8.270 nan 0.000 0.444 127 N N 3.267 121.948 118.700 -0.032 0.000 2.807 127 N HA 0.107 4.847 4.740 0.000 0.000 0.259 127 N C -0.851 174.653 175.510 -0.010 0.000 1.149 127 N CA 0.042 53.082 53.050 -0.017 0.000 1.042 127 N CB 0.505 38.986 38.487 -0.009 0.000 1.367 127 N HN 0.285 nan 8.380 nan 0.000 0.516 128 V N 1.998 121.902 119.914 -0.016 0.000 2.881 128 V HA 0.177 4.297 4.120 0.000 0.000 0.303 128 V C 0.916 177.049 176.094 0.065 0.000 1.070 128 V CA -0.162 62.139 62.300 0.002 0.000 1.074 128 V CB 1.575 33.364 31.823 -0.057 0.000 1.012 128 V HN 0.427 nan 8.190 nan 0.000 0.482 129 T N 2.450 117.088 114.554 0.141 0.000 2.929 129 T HA 0.536 4.886 4.350 0.000 0.000 0.284 129 T C 0.230 175.016 174.700 0.142 0.000 1.014 129 T CA -0.139 62.035 62.100 0.124 0.000 1.051 129 T CB 1.483 70.418 68.868 0.112 0.000 1.028 129 T HN 0.933 nan 8.240 nan 0.000 0.485 130 A N 2.766 125.628 122.820 0.069 0.000 2.655 130 A HA 0.458 4.778 4.320 0.000 0.000 0.297 130 A C 0.067 177.643 177.584 -0.013 0.000 1.461 130 A CA 0.019 52.082 52.037 0.042 0.000 1.146 130 A CB -0.766 18.246 19.000 0.021 0.000 1.108 130 A HN 0.759 nan 8.150 nan 0.000 0.550 131 D N 0.666 121.032 120.400 -0.058 0.000 2.648 131 D HA 0.377 5.017 4.640 0.000 0.000 0.244 131 D C -0.400 175.628 176.300 -0.454 0.000 1.244 131 D CA -0.194 53.635 54.000 -0.285 0.000 0.772 131 D CB 1.192 41.743 40.800 -0.414 0.000 1.379 131 D HN 0.209 nan 8.370 nan 0.000 0.428 132 T N 1.536 115.832 114.554 -0.430 0.000 2.899 132 T HA 0.432 4.782 4.350 0.000 0.000 0.295 132 T C -0.743 173.626 174.700 -0.551 0.000 1.033 132 T CA 0.266 62.185 62.100 -0.301 0.000 1.084 132 T CB 0.202 68.979 68.868 -0.153 0.000 0.979 132 T HN 0.218 nan 8.240 nan 0.000 0.532 133 Y N 2.182 122.491 120.300 0.016 0.000 2.317 133 Y HA 0.311 4.861 4.550 0.000 0.000 0.329 133 Y C -1.913 174.009 175.900 0.037 0.000 1.101 133 Y CA -1.929 56.184 58.100 0.022 0.000 1.228 133 Y CB 1.226 39.693 38.460 0.012 0.000 1.123 133 Y HN 0.513 nan 8.280 nan 0.000 0.457 134 P HA 0.435 nan 4.420 nan 0.000 0.274 134 P C -0.594 176.807 177.300 0.168 0.000 1.246 134 P CA -0.002 63.176 63.100 0.130 0.000 0.795 134 P CB 2.033 33.785 31.700 0.086 0.000 1.006 135 I N -0.202 120.465 120.570 0.161 0.000 2.828 135 I HA 0.394 4.564 4.170 0.000 0.000 0.302 135 I C -0.141 176.064 176.117 0.146 0.000 1.101 135 I CA -0.525 60.910 61.300 0.224 0.000 1.031 135 I CB 2.528 40.678 38.000 0.250 0.000 1.231 135 I HN 0.304 nan 8.210 nan 0.000 0.427 136 T N 5.353 119.972 114.554 0.108 0.000 2.933 136 T HA 0.660 5.010 4.350 0.000 0.000 0.305 136 T C -0.865 173.767 174.700 -0.114 0.000 1.092 136 T CA -0.568 61.535 62.100 0.004 0.000 1.008 136 T CB 1.870 70.732 68.868 -0.009 0.000 1.102 136 T HN 0.274 nan 8.240 nan 0.000 0.469 137 L N 2.440 123.611 121.223 -0.087 0.000 2.438 137 L HA 0.490 4.830 4.340 0.000 0.000 0.270 137 L C -1.018 175.841 176.870 -0.018 0.000 0.972 137 L CA -1.099 53.666 54.840 -0.124 0.000 0.831 137 L CB 2.115 44.138 42.059 -0.060 0.000 1.273 137 L HN 0.520 nan 8.230 nan 0.000 0.405 138 D N 2.577 123.001 120.400 0.040 0.000 2.256 138 D HA 0.489 5.129 4.640 0.000 0.000 0.250 138 D C -0.484 175.984 176.300 0.280 0.000 1.093 138 D CA -0.022 54.090 54.000 0.187 0.000 0.882 138 D CB 2.485 43.489 40.800 0.339 0.000 1.185 138 D HN 0.010 nan 8.370 nan 0.000 0.437 139 V N 2.063 122.090 119.914 0.189 0.000 2.656 139 V HA 0.542 4.662 4.120 0.000 0.000 0.307 139 V C -0.308 175.826 176.094 0.067 0.000 1.051 139 V CA -0.875 61.528 62.300 0.172 0.000 0.893 139 V CB 2.322 34.180 31.823 0.058 0.000 0.999 139 V HN 0.294 nan 8.190 nan 0.000 0.426 140 V N 2.966 122.897 119.914 0.029 0.000 2.841 140 V HA 0.768 4.888 4.120 0.000 0.000 0.310 140 V C 0.702 176.762 176.094 -0.055 0.000 1.090 140 V CA -0.034 62.185 62.300 -0.136 0.000 0.930 140 V CB 2.252 33.789 31.823 -0.477 0.000 1.014 140 V HN 1.033 nan 8.190 nan 0.000 0.425 141 G N 4.669 113.409 108.800 -0.100 0.000 2.843 141 G HA2 0.044 4.004 3.960 0.000 0.000 0.275 141 G HA3 0.044 4.004 3.960 0.000 0.000 0.275 141 G C -0.079 174.747 174.900 -0.123 0.000 0.709 141 G CA 0.104 45.167 45.100 -0.063 0.000 2.089 141 G HN 0.936 nan 8.290 nan 0.000 0.571 142 Y N 2.059 122.268 120.300 -0.152 0.000 2.881 142 Y HA -0.014 4.536 4.550 -0.000 0.000 0.335 142 Y C 0.558 176.383 175.900 -0.124 0.000 1.263 142 Y CA -0.051 57.940 58.100 -0.182 0.000 1.572 142 Y CB 0.541 38.941 38.460 -0.100 0.000 1.237 142 Y HN 0.397 nan 8.280 nan 0.000 0.568 143 Q N 9.033 128.191 119.800 -1.070 0.000 2.267 143 Q HA 0.298 4.638 4.340 0.000 0.000 0.255 143 Q C -2.133 173.193 176.000 -1.123 0.000 0.923 143 Q CA -1.976 53.346 55.803 -0.802 0.000 0.925 143 Q CB 0.936 29.371 28.738 -0.504 0.000 1.195 143 Q HN 0.548 nan 8.270 nan 0.000 0.417 144 P HA 0.000 nan 4.420 nan 0.000 0.216 144 P CA 0.000 62.971 63.100 -0.215 0.000 0.800 144 P CB 0.000 31.674 31.700 -0.043 0.000 0.726