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 1oc3_1_A DATA FIRST_RESID 0 DATA SEQUENCE SAPIKVGDAI PAVEVFEGEP GNKVNLAELF KGKKGVLFGV PGAFTPGCSK DATA SEQUENCE THLPGFVEQA EALKAKGVQV VACLSVNDAF VTGEWGRAHK AEGKVRLLAD DATA SEQUENCE PTGAFGKETD LLLDDSLVSI FGNRRLKRFS MVVQDGIVKA LNVEPDGTGL DATA SEQUENCE TCSLAPNIIS QL 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.559 174.600 -0.068 0.000 1.055 0 S CA 0.000 58.160 58.200 -0.066 0.000 1.107 0 S CB 0.000 63.172 63.200 -0.048 0.000 0.593 1 A N 3.156 125.936 122.820 -0.066 0.000 2.565 1 A HA 0.496 4.815 4.320 -0.002 0.000 0.237 1 A C -2.426 175.107 177.584 -0.086 0.000 1.053 1 A CA -0.239 51.759 52.037 -0.065 0.000 0.755 1 A CB -0.685 18.279 19.000 -0.060 0.000 0.980 1 A HN 0.257 nan 8.150 nan 0.000 0.506 2 P HA 0.158 nan 4.420 nan 0.000 0.268 2 P C 0.217 177.455 177.300 -0.105 0.000 1.204 2 P CA -0.095 62.949 63.100 -0.093 0.000 0.768 2 P CB 0.441 32.102 31.700 -0.065 0.000 0.842 3 I N 3.095 123.578 120.570 -0.145 0.000 2.892 3 I HA 0.065 4.234 4.170 -0.002 0.000 0.287 3 I C 0.119 176.179 176.117 -0.094 0.000 1.205 3 I CA 0.480 61.697 61.300 -0.139 0.000 1.409 3 I CB 0.279 38.158 38.000 -0.201 0.000 1.367 3 I HN 0.330 nan 8.210 nan 0.000 0.597 4 K N 4.917 125.274 120.400 -0.072 0.000 2.536 4 K HA 0.393 4.712 4.320 -0.002 0.000 0.269 4 K C -1.296 175.283 176.600 -0.034 0.000 0.965 4 K CA -0.980 55.281 56.287 -0.044 0.000 0.860 4 K CB 1.931 34.409 32.500 -0.036 0.000 1.423 4 K HN 0.285 nan 8.250 nan 0.000 0.438 5 V N 1.760 121.663 119.914 -0.018 0.000 2.681 5 V HA -0.011 4.109 4.120 -0.002 0.000 0.306 5 V C 1.436 177.520 176.094 -0.016 0.000 1.077 5 V CA 2.253 64.546 62.300 -0.011 0.000 1.224 5 V CB 0.091 31.913 31.823 -0.001 0.000 0.879 5 V HN 1.150 nan 8.190 nan 0.000 0.494 6 G N 3.443 112.233 108.800 -0.017 0.000 2.234 6 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.235 6 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.235 6 G C -0.033 174.853 174.900 -0.024 0.000 0.997 6 G CA 0.080 45.170 45.100 -0.017 0.000 0.623 6 G HN 0.680 nan 8.290 nan 0.000 0.514 7 D N 1.067 121.447 120.400 -0.033 0.000 2.358 7 D HA 0.612 5.252 4.640 -0.002 0.000 0.244 7 D C 0.750 177.026 176.300 -0.039 0.000 1.163 7 D CA 0.716 54.692 54.000 -0.041 0.000 0.945 7 D CB 1.155 41.920 40.800 -0.059 0.000 1.152 7 D HN 0.728 nan 8.370 nan 0.000 0.451 8 A N 1.196 123.994 122.820 -0.036 0.000 2.310 8 A HA 0.336 4.655 4.320 -0.002 0.000 0.299 8 A C 0.155 177.721 177.584 -0.030 0.000 1.147 8 A CA -0.621 51.400 52.037 -0.028 0.000 0.818 8 A CB 0.318 19.308 19.000 -0.015 0.000 1.096 8 A HN 0.416 nan 8.150 nan 0.000 0.495 9 I N 3.976 124.534 120.570 -0.020 0.000 2.741 9 I HA 0.057 4.226 4.170 -0.002 0.000 0.288 9 I C -1.517 174.624 176.117 0.041 0.000 1.192 9 I CA -1.198 60.116 61.300 0.024 0.000 1.426 9 I CB 0.008 38.016 38.000 0.012 0.000 1.367 9 I HN 0.495 nan 8.210 nan 0.000 0.563 10 P HA 0.135 nan 4.420 nan 0.000 0.275 10 P C -0.502 176.838 177.300 0.067 0.000 1.228 10 P CA -0.584 62.525 63.100 0.015 0.000 0.786 10 P CB 0.892 32.557 31.700 -0.059 0.000 0.927 11 A N 3.182 126.023 122.820 0.036 0.000 3.004 11 A HA 0.233 4.552 4.320 -0.002 0.000 0.252 11 A C 0.464 178.064 177.584 0.027 0.000 1.802 11 A CA -0.216 51.840 52.037 0.033 0.000 1.424 11 A CB -1.298 17.709 19.000 0.013 0.000 1.005 11 A HN 0.365 nan 8.150 nan 0.000 0.631 12 V N 1.698 121.648 119.914 0.059 0.000 2.465 12 V HA 0.127 4.246 4.120 -0.002 0.000 0.279 12 V C 0.296 176.378 176.094 -0.020 0.000 1.045 12 V CA -0.662 61.667 62.300 0.047 0.000 0.938 12 V CB 1.308 33.215 31.823 0.140 0.000 0.986 12 V HN 0.622 nan 8.190 nan 0.000 0.467 13 E N 3.985 124.135 120.200 -0.083 0.000 2.290 13 E HA 0.382 4.731 4.350 -0.002 0.000 0.277 13 E C -0.226 176.142 176.600 -0.387 0.000 1.035 13 E CA 0.034 56.292 56.400 -0.236 0.000 0.873 13 E CB 1.700 31.254 29.700 -0.243 0.000 1.029 13 E HN 0.583 nan 8.360 nan 0.000 0.419 14 V N -0.127 119.469 119.914 -0.531 0.000 3.156 14 V HA 0.718 4.837 4.120 -0.002 0.000 0.311 14 V C -0.762 174.812 176.094 -0.867 0.000 1.208 14 V CA -0.997 60.983 62.300 -0.534 0.000 1.063 14 V CB 1.425 33.133 31.823 -0.192 0.000 1.098 14 V HN 0.411 nan 8.190 nan 0.000 0.452 15 F N -0.619 119.295 119.950 -0.060 0.000 2.603 15 F HA 0.793 5.321 4.527 0.001 0.000 0.317 15 F C -0.101 175.651 175.800 -0.080 0.000 1.066 15 F CA -0.516 57.439 58.000 -0.075 0.000 0.941 15 F CB 2.065 41.008 39.000 -0.094 0.000 1.291 15 F HN 0.729 nan 8.300 nan 0.000 0.472 16 E N 0.324 120.593 120.200 0.114 0.000 2.283 16 E HA 0.480 4.829 4.350 -0.002 0.000 0.258 16 E C 0.391 177.008 176.600 0.027 0.000 0.893 16 E CA 0.200 56.621 56.400 0.035 0.000 0.798 16 E CB 1.332 31.023 29.700 -0.015 0.000 1.242 16 E HN 0.849 nan 8.360 nan 0.000 0.414 17 G N 4.451 113.264 108.800 0.021 0.000 2.454 17 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.225 17 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.225 17 G C -0.061 174.835 174.900 -0.007 0.000 1.138 17 G CA 0.474 45.591 45.100 0.028 0.000 0.667 17 G HN 0.547 nan 8.290 nan 0.000 0.512 18 E N -0.452 119.698 120.200 -0.083 0.000 2.416 18 E HA 0.458 4.807 4.350 -0.002 0.000 0.280 18 E C -2.703 173.722 176.600 -0.292 0.000 1.055 18 E CA -1.650 54.578 56.400 -0.286 0.000 0.825 18 E CB 1.564 31.206 29.700 -0.096 0.000 1.312 18 E HN 0.002 nan 8.360 nan 0.000 0.452 19 P HA -0.062 nan 4.420 nan 0.000 0.226 19 P C 1.125 178.350 177.300 -0.126 0.000 1.153 19 P CA 1.126 63.951 63.100 -0.458 0.000 0.777 19 P CB 0.093 31.445 31.700 -0.580 0.000 0.794 20 G N -1.056 107.712 108.800 -0.052 0.000 2.598 20 G HA2 -0.102 3.857 3.960 -0.002 0.000 0.215 20 G HA3 -0.102 3.857 3.960 -0.002 0.000 0.215 20 G C 0.599 175.552 174.900 0.088 0.000 1.131 20 G CA 0.133 45.253 45.100 0.035 0.000 0.785 20 G HN 0.253 nan 8.290 nan 0.000 0.539 21 N N 1.220 119.986 118.700 0.110 0.000 2.546 21 N HA 0.296 5.035 4.740 -0.002 0.000 0.238 21 N C -0.574 174.999 175.510 0.105 0.000 0.984 21 N CA -0.046 53.053 53.050 0.081 0.000 0.935 21 N CB 1.610 40.122 38.487 0.041 0.000 1.122 21 N HN 0.222 nan 8.380 nan 0.000 0.510 22 K N 0.663 121.077 120.400 0.024 0.000 2.110 22 K HA 0.627 4.946 4.320 -0.002 0.000 0.263 22 K C -0.509 175.989 176.600 -0.170 0.000 0.975 22 K CA -0.753 55.436 56.287 -0.163 0.000 0.895 22 K CB 1.946 34.349 32.500 -0.162 0.000 1.060 22 K HN 0.067 nan 8.250 nan 0.000 0.448 23 V N 2.237 121.999 119.914 -0.253 0.000 2.623 23 V HA 0.150 4.269 4.120 -0.002 0.000 0.304 23 V C -0.697 175.287 176.094 -0.184 0.000 1.054 23 V CA -1.091 61.102 62.300 -0.178 0.000 0.882 23 V CB 1.778 33.504 31.823 -0.161 0.000 1.002 23 V HN 0.742 nan 8.190 nan 0.000 0.424 24 N N 4.199 122.827 118.700 -0.120 0.000 2.408 24 N HA 0.283 5.022 4.740 -0.002 0.000 0.257 24 N C 0.950 176.440 175.510 -0.034 0.000 1.064 24 N CA -0.171 52.832 53.050 -0.079 0.000 0.952 24 N CB 1.524 39.981 38.487 -0.050 0.000 1.093 24 N HN 0.695 nan 8.380 nan 0.000 0.490 25 L N 2.998 124.222 121.223 0.001 0.000 2.079 25 L HA -0.214 4.125 4.340 -0.002 0.000 0.210 25 L C 2.244 179.211 176.870 0.162 0.000 1.081 25 L CA 1.436 56.330 54.840 0.091 0.000 0.752 25 L CB -0.325 41.815 42.059 0.136 0.000 0.896 25 L HN 0.613 nan 8.230 nan 0.000 0.433 26 A N -0.096 122.787 122.820 0.106 0.000 1.898 26 A HA -0.217 4.102 4.320 -0.002 0.000 0.216 26 A C 2.135 179.774 177.584 0.092 0.000 1.181 26 A CA 1.610 53.711 52.037 0.107 0.000 0.620 26 A CB -0.388 18.648 19.000 0.060 0.000 0.819 26 A HN 0.441 nan 8.150 nan 0.000 0.442 27 E N -0.696 119.528 120.200 0.040 0.000 2.077 27 E HA -0.185 4.164 4.350 -0.002 0.000 0.193 27 E C 1.900 178.492 176.600 -0.013 0.000 0.989 27 E CA 1.095 57.501 56.400 0.010 0.000 0.800 27 E CB -0.276 29.413 29.700 -0.018 0.000 0.746 27 E HN 0.453 nan 8.360 nan 0.000 0.452 28 L N -0.041 121.153 121.223 -0.048 0.000 2.043 28 L HA -0.189 4.150 4.340 -0.002 0.000 0.212 28 L C 1.465 178.171 176.870 -0.273 0.000 1.075 28 L CA 1.770 56.492 54.840 -0.197 0.000 0.752 28 L CB -0.205 41.672 42.059 -0.305 0.000 0.891 28 L HN 0.066 nan 8.230 nan 0.000 0.432 29 F N -0.890 119.047 119.950 -0.022 0.000 2.664 29 F HA 0.231 4.756 4.527 -0.003 0.000 0.303 29 F C 1.125 176.923 175.800 -0.004 0.000 1.092 29 F CA -0.301 57.693 58.000 -0.010 0.000 1.305 29 F CB -0.245 38.755 39.000 -0.001 0.000 1.054 29 F HN -0.112 nan 8.300 nan 0.000 0.565 30 K N 0.341 120.813 120.400 0.121 0.000 2.368 30 K HA 0.350 4.669 4.320 -0.002 0.000 0.282 30 K C 1.194 177.828 176.600 0.056 0.000 1.035 30 K CA 0.827 57.163 56.287 0.081 0.000 0.973 30 K CB 0.413 32.940 32.500 0.046 0.000 0.957 30 K HN 0.359 nan 8.250 nan 0.000 0.474 31 G N 2.877 111.710 108.800 0.053 0.000 2.143 31 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.248 31 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.248 31 G C -0.296 174.628 174.900 0.040 0.000 0.991 31 G CA 0.464 45.586 45.100 0.037 0.000 0.689 31 G HN 0.578 nan 8.290 nan 0.000 0.522 32 K N -0.836 119.603 120.400 0.065 0.000 2.509 32 K HA 0.529 4.848 4.320 -0.002 0.000 0.266 32 K C -0.658 176.008 176.600 0.111 0.000 0.987 32 K CA -0.982 55.348 56.287 0.071 0.000 0.868 32 K CB 2.029 34.564 32.500 0.057 0.000 1.421 32 K HN 0.065 nan 8.250 nan 0.000 0.444 33 K N 0.846 121.306 120.400 0.101 0.000 2.185 33 K HA 0.524 4.843 4.320 -0.002 0.000 0.269 33 K C -0.744 175.957 176.600 0.169 0.000 0.987 33 K CA -0.406 55.955 56.287 0.122 0.000 0.865 33 K CB 1.376 33.925 32.500 0.082 0.000 1.090 33 K HN 0.782 nan 8.250 nan 0.000 0.450 34 G N 1.367 110.332 108.800 0.274 0.000 2.725 34 G HA2 0.560 4.519 3.960 -0.002 0.000 0.288 34 G HA3 0.560 4.519 3.960 -0.002 0.000 0.288 34 G C -1.673 173.430 174.900 0.338 0.000 1.399 34 G CA -0.542 44.798 45.100 0.400 0.000 0.859 34 G HN 0.412 nan 8.290 nan 0.000 0.479 35 V N 0.333 120.461 119.914 0.356 0.000 2.588 35 V HA 0.632 4.751 4.120 -0.002 0.000 0.304 35 V C -0.969 175.271 176.094 0.242 0.000 1.042 35 V CA -0.698 61.730 62.300 0.213 0.000 0.877 35 V CB 1.583 33.505 31.823 0.165 0.000 0.996 35 V HN 0.718 nan 8.190 nan 0.000 0.425 36 L N 6.668 127.961 121.223 0.118 0.000 2.362 36 L HA 0.846 5.185 4.340 -0.002 0.000 0.275 36 L C -0.972 175.872 176.870 -0.044 0.000 0.998 36 L CA -0.192 54.678 54.840 0.051 0.000 0.820 36 L CB 1.468 43.530 42.059 0.005 0.000 1.270 36 L HN 0.604 nan 8.230 nan 0.000 0.415 37 F N 2.205 121.876 119.950 -0.465 0.000 2.588 37 F HA 0.985 5.511 4.527 -0.001 0.000 0.314 37 F C -0.058 175.205 175.800 -0.894 0.000 1.069 37 F CA -0.833 56.711 58.000 -0.760 0.000 0.931 37 F CB 1.514 40.096 39.000 -0.697 0.000 1.260 37 F HN 0.634 nan 8.300 nan 0.000 0.465 38 G N 0.941 108.979 108.800 -1.270 0.000 2.448 38 G HA2 0.665 4.624 3.960 -0.002 0.000 0.324 38 G HA3 0.665 4.624 3.960 -0.002 0.000 0.324 38 G C -1.567 173.242 174.900 -0.152 0.000 1.203 38 G CA -0.850 43.838 45.100 -0.687 0.000 0.954 38 G HN 1.408 nan 8.290 nan 0.000 0.480 39 V N -0.128 119.759 119.914 -0.045 0.000 2.876 39 V HA 0.662 4.781 4.120 -0.002 0.000 0.312 39 V C -2.201 173.883 176.094 -0.016 0.000 1.085 39 V CA -2.260 60.090 62.300 0.085 0.000 0.945 39 V CB 2.319 34.236 31.823 0.156 0.000 1.017 39 V HN 0.432 nan 8.190 nan 0.000 0.428 40 P HA 0.159 nan 4.420 nan 0.000 0.216 40 P C 0.652 177.712 177.300 -0.401 0.000 1.150 40 P CA 1.930 64.920 63.100 -0.183 0.000 0.837 40 P CB 0.059 31.702 31.700 -0.096 0.000 0.786 41 G N -2.320 106.279 108.800 -0.335 0.000 2.655 41 G HA2 0.524 4.483 3.960 -0.002 0.000 0.296 41 G HA3 0.524 4.483 3.960 -0.002 0.000 0.296 41 G C -1.381 173.143 174.900 -0.628 0.000 1.485 41 G CA -0.134 44.705 45.100 -0.434 0.000 0.869 41 G HN 0.152 nan 8.290 nan 0.000 0.540 42 A N 0.573 122.884 122.820 -0.849 0.000 2.466 42 A HA 0.640 4.959 4.320 -0.002 0.000 0.238 42 A C 0.838 177.814 177.584 -1.013 0.000 1.074 42 A CA 0.684 51.652 52.037 -1.783 0.000 0.774 42 A CB -0.397 17.945 19.000 -1.097 0.000 1.015 42 A HN 1.744 nan 8.150 nan 0.000 0.498 43 F N -1.150 118.035 119.950 -1.274 0.000 2.935 43 F HA -0.252 4.274 4.527 -0.002 0.000 0.317 43 F C 1.386 177.146 175.800 -0.068 0.000 0.699 43 F CA 1.403 59.233 58.000 -0.284 0.000 1.127 43 F CB -2.501 36.427 39.000 -0.120 0.000 1.491 43 F HN 0.873 nan 8.300 nan 0.000 0.337 44 T N -2.569 111.984 114.554 -0.001 0.000 2.899 44 T HA 0.454 4.803 4.350 -0.002 0.000 0.284 44 T C -1.268 173.522 174.700 0.151 0.000 1.004 44 T CA -1.398 60.768 62.100 0.110 0.000 1.043 44 T CB 2.088 71.032 68.868 0.127 0.000 1.013 44 T HN -0.233 nan 8.240 nan 0.000 0.518 45 P HA -0.016 nan 4.420 nan 0.000 0.213 45 P C 1.855 179.242 177.300 0.145 0.000 1.170 45 P CA 1.496 64.684 63.100 0.147 0.000 0.898 45 P CB -0.467 31.301 31.700 0.113 0.000 0.787 46 G N -0.822 108.057 108.800 0.132 0.000 2.404 46 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.215 46 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.215 46 G C 1.601 176.606 174.900 0.175 0.000 1.174 46 G CA 1.005 46.178 45.100 0.123 0.000 0.780 46 G HN 0.239 nan 8.290 nan 0.000 0.537 47 C N 0.737 120.167 119.300 0.216 0.000 2.411 47 C HA 0.008 4.467 4.460 -0.002 0.000 0.279 47 C C 3.296 178.521 174.990 0.392 0.000 1.288 47 C CA 1.352 60.571 59.018 0.334 0.000 1.764 47 C CB -0.758 27.118 27.740 0.227 0.000 1.974 47 C HN 0.378 nan 8.230 nan 0.000 0.498 48 S N -0.404 115.480 115.700 0.308 0.000 2.483 48 S HA 0.015 4.484 4.470 -0.002 0.000 0.221 48 S C 1.773 176.391 174.600 0.032 0.000 1.030 48 S CA 0.548 58.882 58.200 0.223 0.000 0.925 48 S CB 0.028 63.499 63.200 0.452 0.000 0.795 48 S HN 0.667 nan 8.310 nan 0.000 0.511 49 K N 0.290 120.756 120.400 0.110 0.000 2.308 49 K HA 0.205 4.524 4.320 -0.002 0.000 0.197 49 K C 1.249 177.878 176.600 0.049 0.000 1.049 49 K CA 0.885 57.228 56.287 0.093 0.000 0.991 49 K CB 0.275 32.838 32.500 0.105 0.000 0.836 49 K HN 0.153 nan 8.250 nan 0.000 0.500 50 T N -1.152 113.437 114.554 0.058 0.000 3.174 50 T HA 0.022 4.371 4.350 -0.002 0.000 0.252 50 T C 1.445 176.185 174.700 0.067 0.000 0.984 50 T CA 0.035 62.156 62.100 0.036 0.000 1.113 50 T CB -0.137 68.749 68.868 0.030 0.000 1.088 50 T HN 0.237 nan 8.240 nan 0.000 0.442 51 H N 0.658 119.731 119.070 0.006 0.000 2.276 51 H HA -0.009 4.547 4.556 -0.001 0.000 0.301 51 H C 2.326 177.664 175.328 0.016 0.000 1.073 51 H CA 1.328 57.386 56.048 0.017 0.000 1.311 51 H CB -0.032 29.805 29.762 0.125 0.000 1.379 51 H HN 0.067 nan 8.280 nan 0.000 0.494 52 L N 1.334 122.602 121.223 0.074 0.000 2.017 52 L HA -0.049 4.290 4.340 -0.002 0.000 0.208 52 L C -1.051 175.756 176.870 -0.106 0.000 1.073 52 L CA 1.516 56.322 54.840 -0.056 0.000 0.745 52 L CB -1.144 40.666 42.059 -0.417 0.000 0.894 52 L HN 0.194 nan 8.230 nan 0.000 0.432 53 P HA -0.097 nan 4.420 nan 0.000 0.216 53 P C 1.670 178.917 177.300 -0.088 0.000 1.150 53 P CA 1.826 64.867 63.100 -0.098 0.000 0.837 53 P CB -0.471 31.190 31.700 -0.065 0.000 0.786 54 G N -1.429 107.294 108.800 -0.128 0.000 2.422 54 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.218 54 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.218 54 G C 1.180 175.883 174.900 -0.328 0.000 1.146 54 G CA 0.415 45.374 45.100 -0.234 0.000 0.769 54 G HN 0.179 nan 8.290 nan 0.000 0.547 55 F N 0.271 120.078 119.950 -0.239 0.000 2.234 55 F HA 0.056 4.583 4.527 -0.000 0.000 0.296 55 F C 2.769 178.500 175.800 -0.115 0.000 1.089 55 F CA 0.370 58.233 58.000 -0.228 0.000 1.343 55 F CB -0.322 38.447 39.000 -0.385 0.000 1.040 55 F HN -0.043 nan 8.300 nan 0.000 0.498 56 V N 0.031 119.987 119.914 0.068 0.000 2.255 56 V HA -0.322 3.797 4.120 -0.002 0.000 0.247 56 V C 2.347 178.441 176.094 -0.001 0.000 1.051 56 V CA 2.321 64.635 62.300 0.023 0.000 1.018 56 V CB -0.625 31.190 31.823 -0.013 0.000 0.641 56 V HN 0.253 nan 8.190 nan 0.000 0.445 57 E N -0.174 120.008 120.200 -0.030 0.000 2.153 57 E HA -0.211 4.138 4.350 -0.002 0.000 0.194 57 E C 2.087 178.663 176.600 -0.041 0.000 0.988 57 E CA 1.118 57.495 56.400 -0.038 0.000 0.811 57 E CB -0.080 29.589 29.700 -0.052 0.000 0.746 57 E HN 0.532 nan 8.360 nan 0.000 0.466 58 Q N -0.702 119.063 119.800 -0.058 0.000 2.365 58 Q HA 0.182 4.521 4.340 -0.002 0.000 0.203 58 Q C 1.606 177.605 176.000 -0.002 0.000 0.929 58 Q CA 0.600 56.370 55.803 -0.054 0.000 0.948 58 Q CB 0.714 29.378 28.738 -0.123 0.000 1.043 58 Q HN 0.362 nan 8.270 nan 0.000 0.505 59 A N 1.046 123.877 122.820 0.019 0.000 1.908 59 A HA -0.226 4.093 4.320 -0.002 0.000 0.218 59 A C 1.881 179.480 177.584 0.024 0.000 1.181 59 A CA 1.591 53.652 52.037 0.040 0.000 0.627 59 A CB -0.099 18.921 19.000 0.033 0.000 0.818 59 A HN 0.236 nan 8.150 nan 0.000 0.445 60 E N -0.174 120.032 120.200 0.009 0.000 2.107 60 E HA 0.098 4.447 4.350 -0.002 0.000 0.191 60 E C 2.197 178.801 176.600 0.007 0.000 0.982 60 E CA 1.075 57.479 56.400 0.006 0.000 0.809 60 E CB -0.393 29.307 29.700 -0.000 0.000 0.756 60 E HN 0.576 nan 8.360 nan 0.000 0.459 61 A N 0.555 123.376 122.820 0.002 0.000 1.930 61 A HA -0.126 4.193 4.320 -0.002 0.000 0.217 61 A C 2.117 179.709 177.584 0.012 0.000 1.175 61 A CA 1.025 53.062 52.037 -0.000 0.000 0.627 61 A CB -0.594 18.396 19.000 -0.015 0.000 0.815 61 A HN 0.184 nan 8.150 nan 0.000 0.443 62 L N -0.682 120.557 121.223 0.027 0.000 2.056 62 L HA -0.170 4.169 4.340 -0.002 0.000 0.207 62 L C 2.508 179.404 176.870 0.043 0.000 1.078 62 L CA 1.590 56.459 54.840 0.050 0.000 0.749 62 L CB -0.412 41.701 42.059 0.091 0.000 0.901 62 L HN 0.301 nan 8.230 nan 0.000 0.433 63 K N 0.214 120.635 120.400 0.034 0.000 2.147 63 K HA -0.123 4.196 4.320 -0.002 0.000 0.205 63 K C 2.193 178.805 176.600 0.019 0.000 1.049 63 K CA 1.268 57.570 56.287 0.025 0.000 0.936 63 K CB -0.274 32.236 32.500 0.016 0.000 0.722 63 K HN 0.289 nan 8.250 nan 0.000 0.446 64 A N 1.522 124.352 122.820 0.016 0.000 2.070 64 A HA -0.125 4.195 4.320 -0.002 0.000 0.220 64 A C 1.549 179.142 177.584 0.015 0.000 1.159 64 A CA 1.294 53.338 52.037 0.012 0.000 0.656 64 A CB -0.031 18.974 19.000 0.007 0.000 0.800 64 A HN 0.060 nan 8.150 nan 0.000 0.453 65 K N -1.156 119.256 120.400 0.021 0.000 2.417 65 K HA 0.205 4.524 4.320 -0.002 0.000 0.196 65 K C 0.997 177.615 176.600 0.029 0.000 1.023 65 K CA 0.664 56.965 56.287 0.024 0.000 1.122 65 K CB 0.036 32.553 32.500 0.028 0.000 0.850 65 K HN 0.721 nan 8.250 nan 0.000 0.521 66 G N 0.930 109.747 108.800 0.028 0.000 2.157 66 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.239 66 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.239 66 G C 0.128 175.053 174.900 0.040 0.000 0.982 66 G CA -0.002 45.116 45.100 0.030 0.000 0.650 66 G HN 0.119 nan 8.290 nan 0.000 0.527 67 V N 1.516 121.460 119.914 0.049 0.000 2.397 67 V HA 0.189 4.308 4.120 -0.002 0.000 0.262 67 V C 1.443 177.564 176.094 0.045 0.000 1.047 67 V CA 0.936 63.275 62.300 0.066 0.000 1.003 67 V CB 1.117 32.992 31.823 0.087 0.000 1.037 67 V HN 0.539 nan 8.190 nan 0.000 0.480 68 Q N 3.393 123.215 119.800 0.035 0.000 2.354 68 Q HA 0.175 4.514 4.340 -0.002 0.000 0.203 68 Q C 0.359 176.341 176.000 -0.030 0.000 0.933 68 Q CA 0.489 56.294 55.803 0.002 0.000 0.901 68 Q CB 1.145 29.881 28.738 -0.003 0.000 1.007 68 Q HN 0.588 nan 8.270 nan 0.000 0.495 69 V N 0.372 120.266 119.914 -0.033 0.000 2.686 69 V HA 0.453 4.572 4.120 -0.002 0.000 0.306 69 V C -1.593 174.477 176.094 -0.040 0.000 1.065 69 V CA -0.762 61.469 62.300 -0.115 0.000 0.894 69 V CB 2.188 33.816 31.823 -0.324 0.000 1.004 69 V HN -0.202 nan 8.190 nan 0.000 0.424 70 V N 6.285 126.170 119.914 -0.048 0.000 2.443 70 V HA 0.901 5.020 4.120 -0.002 0.000 0.293 70 V C 0.109 176.153 176.094 -0.083 0.000 1.021 70 V CA 0.055 62.356 62.300 0.003 0.000 0.848 70 V CB 1.490 33.348 31.823 0.058 0.000 0.998 70 V HN 1.206 nan 8.190 nan 0.000 0.424 71 A N 3.576 126.320 122.820 -0.127 0.000 2.371 71 A HA 0.731 5.050 4.320 -0.002 0.000 0.311 71 A C -0.662 176.552 177.584 -0.617 0.000 1.068 71 A CA -0.478 51.395 52.037 -0.272 0.000 0.744 71 A CB 1.597 20.479 19.000 -0.197 0.000 1.239 71 A HN 0.982 nan 8.150 nan 0.000 0.435 72 C N 4.150 122.966 119.300 -0.807 0.000 2.281 72 C HA 0.753 5.213 4.460 -0.002 0.000 0.325 72 C C -0.671 173.953 174.990 -0.611 0.000 1.282 72 C CA -0.547 57.718 59.018 -1.255 0.000 1.640 72 C CB -0.538 26.482 27.740 -1.199 0.000 2.288 72 C HN 0.897 nan 8.230 nan 0.000 0.507 73 L N 6.454 127.343 121.223 -0.557 0.000 2.317 73 L HA 0.830 5.169 4.340 -0.002 0.000 0.281 73 L C 0.099 176.853 176.870 -0.193 0.000 1.024 73 L CA 0.780 55.435 54.840 -0.307 0.000 0.810 73 L CB 1.952 43.821 42.059 -0.317 0.000 1.240 73 L HN 0.927 nan 8.230 nan 0.000 0.427 74 S N 2.819 118.454 115.700 -0.108 0.000 2.579 74 S HA 0.659 5.128 4.470 -0.002 0.000 0.272 74 S C -1.127 173.442 174.600 -0.052 0.000 1.141 74 S CA -0.848 57.300 58.200 -0.087 0.000 0.843 74 S CB 1.542 64.662 63.200 -0.133 0.000 1.122 74 S HN 0.334 nan 8.310 nan 0.000 0.468 75 V N 2.887 122.762 119.914 -0.065 0.000 2.299 75 V HA 0.489 4.608 4.120 -0.002 0.000 0.255 75 V C -0.319 175.735 176.094 -0.066 0.000 1.100 75 V CA -0.100 62.178 62.300 -0.038 0.000 0.938 75 V CB -0.942 30.863 31.823 -0.031 0.000 1.139 75 V HN 0.903 nan 8.190 nan 0.000 0.490 76 N N 1.938 120.620 118.700 -0.030 0.000 2.859 76 N HA 0.360 5.099 4.740 -0.002 0.000 0.250 76 N C -1.411 174.102 175.510 0.006 0.000 1.341 76 N CA -0.977 52.063 53.050 -0.017 0.000 0.881 76 N CB 1.852 40.324 38.487 -0.025 0.000 1.516 76 N HN 0.698 nan 8.380 nan 0.000 0.503 77 D N -0.172 120.236 120.400 0.014 0.000 2.357 77 D HA 0.367 5.007 4.640 -0.002 0.000 0.242 77 D C 0.756 177.045 176.300 -0.017 0.000 1.153 77 D CA -0.652 53.334 54.000 -0.024 0.000 0.918 77 D CB 0.765 41.574 40.800 0.015 0.000 1.181 77 D HN 0.531 nan 8.370 nan 0.000 0.435 78 A N 0.652 123.388 122.820 -0.140 0.000 2.015 78 A HA -0.082 4.237 4.320 -0.002 0.000 0.219 78 A C 1.700 179.246 177.584 -0.063 0.000 1.163 78 A CA 0.709 52.672 52.037 -0.124 0.000 0.646 78 A CB -0.932 17.940 19.000 -0.214 0.000 0.806 78 A HN 0.579 nan 8.150 nan 0.000 0.448 79 F N -0.282 119.691 119.950 0.038 0.000 2.102 79 F HA -0.142 4.385 4.527 0.000 0.000 0.298 79 F C 2.457 178.326 175.800 0.116 0.000 1.105 79 F CA 1.335 59.370 58.000 0.058 0.000 1.239 79 F CB -0.996 38.021 39.000 0.029 0.000 0.991 79 F HN 0.036 nan 8.300 nan 0.000 0.474 80 V N 0.041 120.140 119.914 0.309 0.000 2.307 80 V HA -0.273 3.846 4.120 -0.002 0.000 0.245 80 V C 2.585 178.907 176.094 0.380 0.000 1.045 80 V CA 2.331 64.833 62.300 0.338 0.000 1.024 80 V CB -1.242 30.732 31.823 0.251 0.000 0.651 80 V HN 0.562 nan 8.190 nan 0.000 0.449 81 T N -1.414 113.288 114.554 0.245 0.000 2.788 81 T HA -0.110 4.239 4.350 -0.002 0.000 0.268 81 T C 1.933 176.776 174.700 0.238 0.000 1.044 81 T CA 1.620 63.869 62.100 0.247 0.000 1.139 81 T CB -0.777 68.180 68.868 0.148 0.000 0.867 81 T HN 0.468 nan 8.240 nan 0.000 0.454 82 G N 1.016 109.933 108.800 0.195 0.000 2.408 82 G HA2 -0.098 3.861 3.960 -0.002 0.000 0.217 82 G HA3 -0.098 3.861 3.960 -0.002 0.000 0.217 82 G C 1.713 176.724 174.900 0.185 0.000 1.150 82 G CA 0.371 45.562 45.100 0.152 0.000 0.776 82 G HN 0.437 nan 8.290 nan 0.000 0.542 83 E N -0.234 120.134 120.200 0.281 0.000 2.107 83 E HA -0.080 4.269 4.350 -0.002 0.000 0.191 83 E C 1.988 178.817 176.600 0.382 0.000 0.982 83 E CA 0.358 56.955 56.400 0.328 0.000 0.809 83 E CB -0.286 29.650 29.700 0.393 0.000 0.756 83 E HN 0.597 nan 8.360 nan 0.000 0.459 84 W N 1.957 123.321 121.300 0.107 0.000 2.355 84 W HA -0.099 4.560 4.660 -0.003 0.000 0.309 84 W C 2.266 178.740 176.519 -0.075 0.000 1.206 84 W CA 2.200 59.342 57.345 -0.338 0.000 1.284 84 W CB -0.829 28.238 29.460 -0.654 0.000 1.145 84 W HN 0.079 nan 8.180 nan 0.000 0.502 85 G N 0.239 108.999 108.800 -0.067 0.000 2.446 85 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.217 85 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.217 85 G C 1.624 176.463 174.900 -0.100 0.000 1.168 85 G CA 1.237 46.244 45.100 -0.156 0.000 0.771 85 G HN 0.279 nan 8.290 nan 0.000 0.551 86 R N 0.549 121.034 120.500 -0.024 0.000 2.105 86 R HA 0.019 4.358 4.340 -0.002 0.000 0.239 86 R C 2.957 179.222 176.300 -0.059 0.000 1.135 86 R CA 1.183 57.273 56.100 -0.017 0.000 0.967 86 R CB -0.379 29.940 30.300 0.032 0.000 0.861 86 R HN 0.352 nan 8.270 nan 0.000 0.442 87 A N 0.347 123.121 122.820 -0.078 0.000 2.019 87 A HA -0.141 4.178 4.320 -0.002 0.000 0.219 87 A C 1.049 178.333 177.584 -0.500 0.000 1.164 87 A CA 1.217 53.131 52.037 -0.205 0.000 0.644 87 A CB -0.272 18.675 19.000 -0.088 0.000 0.805 87 A HN 0.344 nan 8.150 nan 0.000 0.449 88 H N -0.991 117.969 119.070 -0.183 0.000 2.528 88 H HA 0.194 4.749 4.556 -0.002 0.000 0.282 88 H C -0.411 174.829 175.328 -0.146 0.000 1.097 88 H CA 0.068 55.997 56.048 -0.198 0.000 1.121 88 H CB 0.058 29.603 29.762 -0.361 0.000 1.590 88 H HN 0.506 nan 8.280 nan 0.000 0.553 89 K N 0.517 120.879 120.400 -0.064 0.000 3.278 89 K HA -0.201 4.118 4.320 -0.002 0.000 0.270 89 K C 0.937 177.514 176.600 -0.038 0.000 0.955 89 K CA 0.355 56.617 56.287 -0.042 0.000 0.723 89 K CB -1.111 31.371 32.500 -0.030 0.000 1.382 89 K HN 0.401 nan 8.250 nan 0.000 0.461 90 A N 0.615 123.401 122.820 -0.057 0.000 2.072 90 A HA -0.067 4.252 4.320 -0.002 0.000 0.216 90 A C 0.837 178.393 177.584 -0.047 0.000 1.156 90 A CA 0.287 52.286 52.037 -0.064 0.000 0.701 90 A CB 0.030 18.964 19.000 -0.110 0.000 0.816 90 A HN 0.544 nan 8.150 nan 0.000 0.458 91 E N -0.277 119.900 120.200 -0.038 0.000 2.608 91 E HA 0.211 4.560 4.350 -0.002 0.000 0.259 91 E C 1.234 177.819 176.600 -0.026 0.000 0.951 91 E CA 0.678 57.060 56.400 -0.030 0.000 0.945 91 E CB -0.052 29.635 29.700 -0.021 0.000 0.916 91 E HN 0.692 nan 8.360 nan 0.000 0.477 92 G N 4.002 112.784 108.800 -0.029 0.000 2.175 92 G HA2 -0.347 3.612 3.960 -0.002 0.000 0.265 92 G HA3 -0.347 3.612 3.960 -0.002 0.000 0.265 92 G C 0.695 175.582 174.900 -0.021 0.000 0.979 92 G CA 0.966 46.050 45.100 -0.026 0.000 0.663 92 G HN 0.640 nan 8.290 nan 0.000 0.533 93 K N -1.818 118.569 120.400 -0.021 0.000 2.485 93 K HA 0.459 4.778 4.320 -0.002 0.000 0.200 93 K C 0.136 176.739 176.600 0.005 0.000 1.352 93 K CA 0.706 56.990 56.287 -0.005 0.000 0.953 93 K CB 1.426 33.925 32.500 -0.002 0.000 1.387 93 K HN 0.223 nan 8.250 nan 0.000 0.512 94 V N 3.049 122.953 119.914 -0.018 0.000 2.668 94 V HA 0.316 4.435 4.120 -0.002 0.000 0.304 94 V C -0.958 175.084 176.094 -0.086 0.000 1.071 94 V CA -1.077 61.205 62.300 -0.029 0.000 0.894 94 V CB 1.908 33.739 31.823 0.012 0.000 1.008 94 V HN 0.162 nan 8.190 nan 0.000 0.425 95 R N 4.100 124.528 120.500 -0.120 0.000 2.390 95 R HA 0.451 4.790 4.340 -0.002 0.000 0.291 95 R C -0.991 175.211 176.300 -0.164 0.000 1.070 95 R CA -0.590 55.430 56.100 -0.134 0.000 1.014 95 R CB 0.955 31.162 30.300 -0.155 0.000 1.007 95 R HN 0.369 nan 8.270 nan 0.000 0.466 96 L N 5.260 126.412 121.223 -0.119 0.000 2.265 96 L HA 0.444 4.783 4.340 -0.002 0.000 0.289 96 L C -0.045 176.783 176.870 -0.070 0.000 1.033 96 L CA -0.274 54.508 54.840 -0.097 0.000 0.814 96 L CB 0.838 42.880 42.059 -0.028 0.000 1.203 96 L HN 0.401 nan 8.230 nan 0.000 0.423 97 L N 3.178 124.342 121.223 -0.098 0.000 2.356 97 L HA 0.676 5.015 4.340 -0.002 0.000 0.277 97 L C 0.119 176.969 176.870 -0.033 0.000 0.996 97 L CA -0.576 54.218 54.840 -0.077 0.000 0.822 97 L CB 2.111 44.087 42.059 -0.139 0.000 1.256 97 L HN 0.634 nan 8.230 nan 0.000 0.413 98 A N 1.529 124.374 122.820 0.042 0.000 2.305 98 A HA 0.537 4.856 4.320 -0.002 0.000 0.322 98 A C -0.821 176.851 177.584 0.146 0.000 1.187 98 A CA -0.350 51.735 52.037 0.079 0.000 0.825 98 A CB 0.950 20.006 19.000 0.094 0.000 1.164 98 A HN 0.676 nan 8.150 nan 0.000 0.498 99 D N 3.199 123.659 120.400 0.100 0.000 2.441 99 D HA 0.343 4.983 4.640 -0.002 0.000 0.287 99 D C -1.881 174.486 176.300 0.111 0.000 1.198 99 D CA -1.762 52.320 54.000 0.137 0.000 0.894 99 D CB 1.187 42.043 40.800 0.093 0.000 1.070 99 D HN 0.162 nan 8.370 nan 0.000 0.499 100 P HA -0.093 nan 4.420 nan 0.000 0.220 100 P C 1.116 178.443 177.300 0.045 0.000 1.148 100 P CA 1.100 64.225 63.100 0.042 0.000 0.803 100 P CB -0.011 31.680 31.700 -0.015 0.000 0.782 101 T N -5.584 109.012 114.554 0.071 0.000 3.107 101 T HA 0.352 4.701 4.350 -0.002 0.000 0.249 101 T C 1.441 176.178 174.700 0.062 0.000 1.096 101 T CA 0.424 62.560 62.100 0.060 0.000 1.012 101 T CB -0.981 67.927 68.868 0.067 0.000 0.977 101 T HN 0.219 nan 8.240 nan 0.000 0.527 102 G N 1.062 109.907 108.800 0.075 0.000 2.198 102 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.260 102 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.260 102 G C 1.104 176.058 174.900 0.090 0.000 1.025 102 G CA 0.179 45.329 45.100 0.083 0.000 0.769 102 G HN 1.025 nan 8.290 nan 0.000 0.507 103 A N -0.468 122.412 122.820 0.100 0.000 1.917 103 A HA 0.103 4.422 4.320 -0.002 0.000 0.219 103 A C 1.970 179.607 177.584 0.088 0.000 1.182 103 A CA 2.229 54.315 52.037 0.082 0.000 0.633 103 A CB -0.409 18.642 19.000 0.087 0.000 0.819 103 A HN 1.305 nan 8.150 nan 0.000 0.448 104 F N 0.848 120.798 119.950 -0.000 0.000 2.113 104 F HA 0.048 4.572 4.527 -0.004 0.000 0.297 104 F C 2.338 178.117 175.800 -0.035 0.000 1.103 104 F CA 1.596 59.587 58.000 -0.015 0.000 1.248 104 F CB -0.662 38.340 39.000 0.005 0.000 0.999 104 F HN 0.205 nan 8.300 nan 0.000 0.475 105 G N 0.184 109.057 108.800 0.121 0.000 2.422 105 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.218 105 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.218 105 G C 1.705 176.544 174.900 -0.102 0.000 1.146 105 G CA 0.877 45.977 45.100 0.000 0.000 0.769 105 G HN 0.343 nan 8.290 nan 0.000 0.547 106 K N -0.032 120.329 120.400 -0.064 0.000 2.097 106 K HA -0.032 4.287 4.320 -0.002 0.000 0.205 106 K C 2.299 178.828 176.600 -0.118 0.000 1.050 106 K CA 1.220 57.466 56.287 -0.067 0.000 0.938 106 K CB -0.037 32.444 32.500 -0.031 0.000 0.718 106 K HN 0.371 nan 8.250 nan 0.000 0.442 107 E N 0.158 120.253 120.200 -0.176 0.000 2.427 107 E HA -0.081 4.268 4.350 -0.002 0.000 0.196 107 E C 0.909 177.343 176.600 -0.276 0.000 1.028 107 E CA 1.228 57.506 56.400 -0.204 0.000 0.864 107 E CB 0.368 29.943 29.700 -0.208 0.000 0.813 107 E HN 0.336 nan 8.360 nan 0.000 0.514 108 T N -3.455 110.882 114.554 -0.362 0.000 3.043 108 T HA 0.127 4.476 4.350 -0.002 0.000 0.272 108 T C 0.275 174.825 174.700 -0.252 0.000 0.990 108 T CA 0.194 62.067 62.100 -0.378 0.000 0.897 108 T CB 0.237 68.708 68.868 -0.662 0.000 1.111 108 T HN 0.037 nan 8.240 nan 0.000 0.529 109 D N 0.470 120.760 120.400 -0.183 0.000 2.800 109 D HA -0.128 4.511 4.640 -0.002 0.000 0.232 109 D C 0.263 176.501 176.300 -0.104 0.000 1.137 109 D CA 0.379 54.311 54.000 -0.113 0.000 0.718 109 D CB -1.723 39.023 40.800 -0.090 0.000 1.084 109 D HN 0.564 nan 8.370 nan 0.000 0.432 110 L N -0.353 120.795 121.223 -0.125 0.000 2.700 110 L HA 0.257 4.596 4.340 -0.002 0.000 0.234 110 L C 0.834 177.720 176.870 0.027 0.000 1.156 110 L CA -0.278 54.516 54.840 -0.076 0.000 0.946 110 L CB 0.147 42.098 42.059 -0.179 0.000 1.216 110 L HN 0.090 nan 8.230 nan 0.000 0.493 111 L N 0.937 122.170 121.223 0.016 0.000 2.326 111 L HA 0.277 4.616 4.340 -0.002 0.000 0.278 111 L C 0.265 177.163 176.870 0.047 0.000 1.092 111 L CA -0.483 54.383 54.840 0.044 0.000 0.810 111 L CB 1.314 43.392 42.059 0.031 0.000 1.153 111 L HN 0.070 nan 8.230 nan 0.000 0.439 112 L N 1.783 123.045 121.223 0.066 0.000 2.473 112 L HA -0.020 4.319 4.340 -0.002 0.000 0.265 112 L C 0.651 177.556 176.870 0.058 0.000 1.243 112 L CA -0.244 54.637 54.840 0.070 0.000 0.822 112 L CB 0.128 42.245 42.059 0.096 0.000 1.101 112 L HN 0.685 nan 8.230 nan 0.000 0.507 113 D N -1.079 119.354 120.400 0.055 0.000 2.376 113 D HA -0.025 4.614 4.640 -0.002 0.000 0.281 113 D C 0.244 176.577 176.300 0.055 0.000 1.215 113 D CA -0.248 53.779 54.000 0.045 0.000 1.062 113 D CB 0.156 40.977 40.800 0.035 0.000 1.124 113 D HN 0.378 nan 8.370 nan 0.000 0.550 114 D N -1.239 119.189 120.400 0.046 0.000 2.340 114 D HA 0.039 4.678 4.640 -0.002 0.000 0.220 114 D C 1.589 177.919 176.300 0.050 0.000 1.039 114 D CA 0.172 54.202 54.000 0.049 0.000 0.866 114 D CB 0.125 40.946 40.800 0.035 0.000 0.913 114 D HN 0.195 nan 8.370 nan 0.000 0.523 115 S N 0.317 116.047 115.700 0.050 0.000 2.383 115 S HA -0.079 4.390 4.470 -0.002 0.000 0.229 115 S C 1.801 176.421 174.600 0.033 0.000 1.030 115 S CA 0.747 58.970 58.200 0.039 0.000 1.002 115 S CB 0.094 63.319 63.200 0.043 0.000 0.829 115 S HN 0.352 nan 8.310 nan 0.000 0.467 116 L N 0.878 122.142 121.223 0.068 0.000 2.667 116 L HA 0.216 4.555 4.340 -0.002 0.000 0.232 116 L C 1.463 178.371 176.870 0.064 0.000 1.138 116 L CA -0.108 54.758 54.840 0.044 0.000 0.921 116 L CB -0.059 42.076 42.059 0.126 0.000 1.180 116 L HN 0.087 nan 8.230 nan 0.000 0.487 117 V N 0.203 120.166 119.914 0.082 0.000 2.453 117 V HA -0.310 3.809 4.120 -0.002 0.000 0.252 117 V C 2.664 178.777 176.094 0.031 0.000 1.068 117 V CA 2.322 64.671 62.300 0.080 0.000 1.070 117 V CB -0.561 31.299 31.823 0.061 0.000 0.664 117 V HN 0.725 nan 8.190 nan 0.000 0.461 118 S N 0.836 116.530 115.700 -0.011 0.000 2.423 118 S HA -0.115 4.354 4.470 -0.002 0.000 0.231 118 S C 1.857 176.413 174.600 -0.074 0.000 1.014 118 S CA 1.643 59.823 58.200 -0.033 0.000 0.965 118 S CB -0.535 62.644 63.200 -0.035 0.000 0.785 118 S HN 0.797 nan 8.310 nan 0.000 0.495 119 I N -4.762 115.712 120.570 -0.160 0.000 3.708 119 I HA 0.425 4.594 4.170 -0.002 0.000 0.302 119 I C 1.382 177.343 176.117 -0.259 0.000 1.255 119 I CA 0.142 61.281 61.300 -0.268 0.000 1.362 119 I CB -0.063 37.673 38.000 -0.440 0.000 1.100 119 I HN 0.045 nan 8.210 nan 0.000 0.434 120 F N 2.072 122.027 119.950 0.008 0.000 2.678 120 F HA 0.491 5.017 4.527 -0.001 0.000 0.291 120 F C 2.070 177.874 175.800 0.007 0.000 1.123 120 F CA 0.368 58.372 58.000 0.007 0.000 1.395 120 F CB 0.346 39.352 39.000 0.010 0.000 1.121 120 F HN 0.296 nan 8.300 nan 0.000 0.592 121 G N 0.559 109.469 108.800 0.183 0.000 2.234 121 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.235 121 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.235 121 G C 0.068 175.031 174.900 0.105 0.000 0.997 121 G CA 0.349 45.516 45.100 0.111 0.000 0.623 121 G HN 0.543 nan 8.290 nan 0.000 0.514 122 N N -1.581 117.203 118.700 0.140 0.000 3.308 122 N HA 0.457 5.197 4.740 -0.002 0.000 0.276 122 N C -0.871 174.706 175.510 0.112 0.000 1.533 122 N CA -1.042 52.066 53.050 0.096 0.000 0.878 122 N CB 0.244 38.769 38.487 0.064 0.000 1.566 122 N HN 0.241 nan 8.380 nan 0.000 0.546 123 R N 0.321 120.865 120.500 0.073 0.000 2.210 123 R HA 0.418 4.757 4.340 -0.002 0.000 0.338 123 R C -0.078 176.241 176.300 0.032 0.000 1.062 123 R CA -0.699 55.442 56.100 0.068 0.000 0.902 123 R CB 0.609 30.942 30.300 0.054 0.000 1.050 123 R HN 0.316 nan 8.270 nan 0.000 0.461 124 R N 2.043 122.544 120.500 0.002 0.000 2.541 124 R HA 0.339 4.678 4.340 -0.002 0.000 0.263 124 R C 0.397 176.698 176.300 0.002 0.000 1.112 124 R CA -0.894 55.153 56.100 -0.088 0.000 1.170 124 R CB 0.448 30.545 30.300 -0.339 0.000 1.167 124 R HN 0.435 nan 8.270 nan 0.000 0.582 125 L N 1.844 123.078 121.223 0.019 0.000 2.397 125 L HA 0.182 4.521 4.340 -0.002 0.000 0.271 125 L C 0.783 177.743 176.870 0.149 0.000 1.148 125 L CA -0.009 54.907 54.840 0.128 0.000 0.825 125 L CB 0.435 42.616 42.059 0.203 0.000 1.117 125 L HN 0.241 nan 8.230 nan 0.000 0.456 126 K N 2.451 122.968 120.400 0.196 0.000 2.319 126 K HA 0.116 4.435 4.320 -0.002 0.000 0.265 126 K C 0.042 176.831 176.600 0.315 0.000 1.000 126 K CA -0.286 56.126 56.287 0.209 0.000 0.943 126 K CB 0.414 33.025 32.500 0.184 0.000 0.950 126 K HN 0.426 nan 8.250 nan 0.000 0.485 127 R N 2.834 123.476 120.500 0.238 0.000 2.401 127 R HA 0.147 4.486 4.340 -0.002 0.000 0.299 127 R C -0.941 175.541 176.300 0.303 0.000 1.064 127 R CA 0.054 56.292 56.100 0.230 0.000 1.000 127 R CB 0.041 30.419 30.300 0.130 0.000 0.973 127 R HN 0.536 nan 8.270 nan 0.000 0.438 128 F N 0.526 120.621 119.950 0.241 0.000 2.686 128 F HA 0.578 5.104 4.527 -0.003 0.000 0.311 128 F C -1.493 174.485 175.800 0.295 0.000 1.128 128 F CA -0.983 57.142 58.000 0.208 0.000 0.946 128 F CB 1.386 40.483 39.000 0.160 0.000 1.336 128 F HN 0.432 nan 8.300 nan 0.000 0.457 129 S N 2.626 118.514 115.700 0.312 0.000 2.569 129 S HA 0.893 5.363 4.470 -0.002 0.000 0.280 129 S C -1.025 173.795 174.600 0.366 0.000 1.111 129 S CA -0.689 57.669 58.200 0.264 0.000 0.887 129 S CB 2.034 65.417 63.200 0.306 0.000 1.095 129 S HN 1.394 nan 8.310 nan 0.000 0.476 130 M N 0.670 120.439 119.600 0.281 0.000 2.470 130 M HA 0.705 5.184 4.480 -0.002 0.000 0.285 130 M C -1.987 174.381 176.300 0.113 0.000 1.213 130 M CA -0.979 54.439 55.300 0.197 0.000 0.901 130 M CB 1.822 34.538 32.600 0.194 0.000 1.718 130 M HN 0.367 nan 8.290 nan 0.000 0.469 131 V N 2.760 122.722 119.914 0.080 0.000 2.439 131 V HA 0.590 4.709 4.120 -0.002 0.000 0.282 131 V C -0.381 175.709 176.094 -0.007 0.000 1.039 131 V CA -0.520 61.814 62.300 0.056 0.000 0.913 131 V CB 1.487 33.348 31.823 0.064 0.000 0.983 131 V HN 0.695 nan 8.190 nan 0.000 0.460 132 V N 4.768 124.656 119.914 -0.043 0.000 2.487 132 V HA 0.482 4.601 4.120 -0.002 0.000 0.298 132 V C -0.452 175.646 176.094 0.007 0.000 1.028 132 V CA -0.662 61.569 62.300 -0.116 0.000 0.860 132 V CB 1.647 33.186 31.823 -0.474 0.000 0.991 132 V HN 0.910 nan 8.190 nan 0.000 0.427 133 Q N 2.636 122.443 119.800 0.011 0.000 2.357 133 Q HA 0.411 4.750 4.340 -0.002 0.000 0.266 133 Q C -0.098 175.928 176.000 0.043 0.000 1.021 133 Q CA -0.246 55.583 55.803 0.043 0.000 0.784 133 Q CB 0.941 29.698 28.738 0.031 0.000 1.243 133 Q HN 0.807 nan 8.270 nan 0.000 0.465 134 D N 3.438 123.881 120.400 0.072 0.000 2.686 134 D HA -0.230 4.409 4.640 -0.002 0.000 0.235 134 D C 0.631 176.965 176.300 0.056 0.000 1.160 134 D CA 2.075 56.116 54.000 0.067 0.000 0.645 134 D CB -1.061 39.765 40.800 0.043 0.000 1.039 134 D HN 1.018 nan 8.370 nan 0.000 0.423 135 G N -1.323 107.515 108.800 0.064 0.000 2.176 135 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.253 135 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.253 135 G C 0.294 175.181 174.900 -0.021 0.000 0.979 135 G CA 0.277 45.395 45.100 0.030 0.000 0.641 135 G HN 0.512 nan 8.290 nan 0.000 0.530 136 I N 1.591 122.148 120.570 -0.021 0.000 2.377 136 I HA 0.395 4.564 4.170 -0.002 0.000 0.293 136 I C 0.951 177.044 176.117 -0.040 0.000 0.987 136 I CA -1.330 59.955 61.300 -0.026 0.000 1.185 136 I CB 1.481 39.475 38.000 -0.010 0.000 1.341 136 I HN -0.119 nan 8.210 nan 0.000 0.455 137 V N 8.013 127.900 119.914 -0.044 0.000 2.450 137 V HA 0.041 4.160 4.120 -0.002 0.000 0.281 137 V C 1.325 177.410 176.094 -0.015 0.000 1.019 137 V CA 0.151 62.428 62.300 -0.037 0.000 1.062 137 V CB 0.347 32.149 31.823 -0.034 0.000 0.979 137 V HN 0.660 nan 8.190 nan 0.000 0.477 138 K N 3.327 123.725 120.400 -0.004 0.000 2.313 138 K HA 0.455 4.774 4.320 -0.002 0.000 0.197 138 K C 0.466 177.078 176.600 0.020 0.000 1.061 138 K CA 0.807 57.099 56.287 0.009 0.000 0.980 138 K CB 0.840 33.349 32.500 0.015 0.000 0.888 138 K HN 0.750 nan 8.250 nan 0.000 0.502 139 A N 0.733 123.571 122.820 0.031 0.000 2.486 139 A HA 0.671 4.991 4.320 -0.002 0.000 0.300 139 A C -1.822 175.802 177.584 0.066 0.000 1.048 139 A CA -0.658 51.407 52.037 0.046 0.000 0.696 139 A CB 1.350 20.383 19.000 0.055 0.000 1.278 139 A HN 0.061 nan 8.150 nan 0.000 0.405 140 L N 2.033 123.297 121.223 0.069 0.000 2.409 140 L HA 0.626 4.965 4.340 -0.002 0.000 0.272 140 L C -1.509 175.427 176.870 0.109 0.000 0.980 140 L CA -0.334 54.564 54.840 0.097 0.000 0.826 140 L CB 1.929 44.021 42.059 0.054 0.000 1.268 140 L HN 0.648 nan 8.230 nan 0.000 0.407 141 N N 4.918 123.718 118.700 0.166 0.000 2.573 141 N HA 0.440 5.179 4.740 -0.002 0.000 0.262 141 N C -1.415 174.225 175.510 0.217 0.000 1.029 141 N CA -0.275 52.869 53.050 0.157 0.000 0.882 141 N CB 2.380 40.956 38.487 0.148 0.000 1.204 141 N HN 0.312 nan 8.380 nan 0.000 0.519 142 V N 1.510 121.524 119.914 0.167 0.000 2.459 142 V HA 0.217 4.336 4.120 -0.002 0.000 0.295 142 V C 0.423 176.592 176.094 0.125 0.000 1.029 142 V CA -0.902 61.511 62.300 0.189 0.000 0.874 142 V CB 2.105 34.003 31.823 0.125 0.000 0.985 142 V HN 0.396 nan 8.190 nan 0.000 0.438 143 E N 5.713 125.987 120.200 0.123 0.000 2.417 143 E HA 0.072 4.421 4.350 -0.002 0.000 0.261 143 E C -1.661 174.978 176.600 0.065 0.000 1.000 143 E CA -1.469 54.975 56.400 0.073 0.000 0.919 143 E CB 1.032 30.768 29.700 0.060 0.000 0.955 143 E HN 0.414 nan 8.360 nan 0.000 0.455 144 P HA -0.139 nan 4.420 nan 0.000 0.225 144 P C 0.469 177.792 177.300 0.039 0.000 1.148 144 P CA 1.154 64.278 63.100 0.039 0.000 0.779 144 P CB 0.274 31.992 31.700 0.029 0.000 0.780 145 D N -3.122 117.303 120.400 0.042 0.000 2.469 145 D HA 0.175 4.814 4.640 -0.002 0.000 0.215 145 D C 1.412 177.745 176.300 0.056 0.000 1.154 145 D CA 0.144 54.170 54.000 0.043 0.000 0.832 145 D CB -0.551 40.270 40.800 0.035 0.000 1.008 145 D HN 0.135 nan 8.370 nan 0.000 0.506 146 G N 0.418 109.259 108.800 0.068 0.000 2.284 146 G HA2 -0.381 3.578 3.960 -0.002 0.000 0.261 146 G HA3 -0.381 3.578 3.960 -0.002 0.000 0.261 146 G C 1.170 176.130 174.900 0.099 0.000 0.997 146 G CA 1.346 46.501 45.100 0.091 0.000 0.621 146 G HN 0.795 nan 8.290 nan 0.000 0.534 147 T N -2.420 112.183 114.554 0.081 0.000 2.993 147 T HA 0.543 4.892 4.350 -0.002 0.000 0.260 147 T C 1.582 176.315 174.700 0.055 0.000 0.939 147 T CA 1.106 63.258 62.100 0.086 0.000 0.886 147 T CB 0.500 69.430 68.868 0.103 0.000 1.209 147 T HN 1.432 nan 8.240 nan 0.000 0.518 148 G N 1.490 110.310 108.800 0.034 0.000 2.631 148 G HA2 0.533 4.493 3.960 -0.002 0.000 0.271 148 G HA3 0.533 4.493 3.960 -0.002 0.000 0.271 148 G C -0.546 174.335 174.900 -0.031 0.000 1.302 148 G CA -0.674 44.432 45.100 0.009 0.000 1.002 148 G HN 0.473 nan 8.290 nan 0.000 0.519 149 L N 1.111 122.307 121.223 -0.044 0.000 2.495 149 L HA 0.337 4.676 4.340 -0.002 0.000 0.248 149 L C 0.948 177.771 176.870 -0.080 0.000 1.229 149 L CA -0.246 54.538 54.840 -0.093 0.000 0.942 149 L CB 1.070 43.087 42.059 -0.070 0.000 1.242 149 L HN 0.876 nan 8.230 nan 0.000 0.484 150 T N -4.276 110.232 114.554 -0.077 0.000 3.212 150 T HA -0.034 4.315 4.350 -0.002 0.000 0.157 150 T C 1.649 176.320 174.700 -0.049 0.000 0.908 150 T CA 0.669 62.739 62.100 -0.051 0.000 0.954 150 T CB -0.240 68.614 68.868 -0.023 0.000 1.709 150 T HN 0.389 nan 8.240 nan 0.000 0.335 151 C N 3.094 122.382 119.300 -0.019 0.000 2.437 151 C HA 0.258 4.717 4.460 -0.002 0.000 0.283 151 C C 2.796 177.802 174.990 0.027 0.000 1.424 151 C CA 0.676 59.699 59.018 0.007 0.000 1.782 151 C CB -1.898 25.860 27.740 0.031 0.000 1.833 151 C HN 0.760 nan 8.230 nan 0.000 0.532 152 S N 0.318 116.022 115.700 0.008 0.000 2.593 152 S HA 0.315 4.784 4.470 -0.002 0.000 0.217 152 S C 0.427 175.080 174.600 0.089 0.000 0.966 152 S CA -0.187 58.057 58.200 0.073 0.000 0.914 152 S CB -0.608 62.616 63.200 0.040 0.000 0.776 152 S HN 0.703 nan 8.310 nan 0.000 0.523 153 L N 0.896 122.081 121.223 -0.064 0.000 2.453 153 L HA 0.439 4.778 4.340 -0.002 0.000 0.261 153 L C 1.896 178.596 176.870 -0.284 0.000 1.179 153 L CA -0.246 54.507 54.840 -0.145 0.000 0.813 153 L CB 0.242 42.194 42.059 -0.179 0.000 1.110 153 L HN 0.228 nan 8.230 nan 0.000 0.466 154 A N 3.012 125.354 122.820 -0.796 0.000 1.917 154 A HA -0.115 4.204 4.320 -0.002 0.000 0.219 154 A C -0.365 176.977 177.584 -0.403 0.000 1.182 154 A CA 1.777 53.201 52.037 -1.022 0.000 0.633 154 A CB -1.709 16.462 19.000 -1.382 0.000 0.819 154 A HN 0.732 nan 8.150 nan 0.000 0.448 155 P HA -0.118 nan 4.420 nan 0.000 0.220 155 P C 1.168 178.408 177.300 -0.100 0.000 1.148 155 P CA 1.432 64.435 63.100 -0.161 0.000 0.803 155 P CB -0.110 31.509 31.700 -0.134 0.000 0.782 156 N N -0.680 117.968 118.700 -0.088 0.000 2.300 156 N HA -0.049 4.690 4.740 -0.002 0.000 0.179 156 N C 1.604 177.112 175.510 -0.003 0.000 1.016 156 N CA 0.672 53.702 53.050 -0.033 0.000 0.876 156 N CB -0.741 37.737 38.487 -0.016 0.000 0.979 156 N HN 0.010 nan 8.380 nan 0.000 0.432 157 I N 0.360 120.935 120.570 0.007 0.000 2.394 157 I HA -0.174 3.995 4.170 -0.002 0.000 0.251 157 I C 1.645 177.789 176.117 0.044 0.000 1.136 157 I CA 0.553 61.892 61.300 0.065 0.000 1.425 157 I CB -0.065 38.032 38.000 0.162 0.000 1.079 157 I HN 0.205 nan 8.210 nan 0.000 0.425 158 I N 0.786 121.360 120.570 0.006 0.000 2.236 158 I HA -0.346 3.823 4.170 -0.002 0.000 0.249 158 I C 2.403 178.526 176.117 0.010 0.000 1.102 158 I CA 1.902 63.204 61.300 0.003 0.000 1.365 158 I CB -0.618 37.365 38.000 -0.027 0.000 1.051 158 I HN 0.322 nan 8.210 nan 0.000 0.420 159 S N 0.014 115.718 115.700 0.006 0.000 2.481 159 S HA -0.143 4.326 4.470 -0.002 0.000 0.231 159 S C 1.555 176.166 174.600 0.019 0.000 0.996 159 S CA 0.600 58.806 58.200 0.009 0.000 0.942 159 S CB -0.239 62.963 63.200 0.004 0.000 0.768 159 S HN 0.583 nan 8.310 nan 0.000 0.520 160 Q N 0.414 120.232 119.800 0.030 0.000 2.319 160 Q HA 0.362 4.702 4.340 -0.002 0.000 0.202 160 Q C 0.068 176.093 176.000 0.040 0.000 0.896 160 Q CA -0.062 55.763 55.803 0.037 0.000 0.942 160 Q CB 0.037 28.804 28.738 0.048 0.000 1.083 160 Q HN 0.516 nan 8.270 nan 0.000 0.510 161 L N 0.000 121.247 121.223 0.040 0.000 2.949 161 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 161 L CA 0.000 54.864 54.840 0.041 0.000 0.813 161 L CB 0.000 42.087 42.059 0.046 0.000 0.961 161 L HN 0.000 nan 8.230 nan 0.000 0.502