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 2w8e_1_D DATA FIRST_RESID 1 DATA SEQUENCE QANLMRLKSD LFNRSPMYPG PTKDDPLTVT LGFTLQDIVK VDSSTNEVDL DATA SEQUENCE VYYEQQRWKL NSLMWDPNEY GNITDFRTSA ADIWTPDITA YSSTRPVQVL DATA SEQUENCE SPQIAVVTHD GSVMFIPAQR LSFMcDPTGV DSEEGVTcAV KFGSWVYSGF DATA SEQUENCE EIDLKTDTDQ VDLSSYYASS KYEILSATQT RQVQHXXXXX EPYIDVNLVV DATA SEQUENCE KFRER 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.980 176.000 -0.033 0.000 1.003 1 Q CA 0.000 55.790 55.803 -0.021 0.000 1.022 1 Q CB 0.000 28.728 28.738 -0.017 0.000 1.108 2 A N 1.630 124.435 122.820 -0.025 0.000 1.883 2 A HA -0.207 4.113 4.320 0.000 0.000 0.217 2 A C 1.812 179.378 177.584 -0.030 0.000 1.186 2 A CA 2.059 54.080 52.037 -0.027 0.000 0.624 2 A CB -1.003 17.985 19.000 -0.020 0.000 0.822 2 A HN 0.491 nan 8.150 nan 0.000 0.444 3 N N -0.734 117.954 118.700 -0.019 0.000 2.166 3 N HA -0.133 4.607 4.740 0.000 0.000 0.186 3 N C 1.601 177.088 175.510 -0.038 0.000 1.019 3 N CA 1.228 54.281 53.050 0.004 0.000 0.856 3 N CB -0.180 38.322 38.487 0.026 0.000 0.993 3 N HN 0.397 nan 8.380 nan 0.000 0.426 4 L N 0.793 121.954 121.223 -0.104 0.000 2.109 4 L HA 0.035 4.375 4.340 0.000 0.000 0.207 4 L C 1.873 178.580 176.870 -0.272 0.000 1.086 4 L CA 1.380 56.076 54.840 -0.239 0.000 0.760 4 L CB -0.353 41.594 42.059 -0.186 0.000 0.910 4 L HN 0.209 nan 8.230 nan 0.000 0.437 5 M N -1.185 118.322 119.600 -0.155 0.000 2.117 5 M HA -0.212 4.268 4.480 0.000 0.000 0.262 5 M C 2.387 178.610 176.300 -0.128 0.000 1.065 5 M CA 1.592 56.815 55.300 -0.128 0.000 1.114 5 M CB -0.399 32.159 32.600 -0.070 0.000 1.361 5 M HN 0.184 nan 8.290 nan 0.000 0.408 6 R N 0.160 120.609 120.500 -0.084 0.000 2.073 6 R HA -0.164 4.176 4.340 0.000 0.000 0.234 6 R C 2.226 178.470 176.300 -0.094 0.000 1.134 6 R CA 1.391 57.477 56.100 -0.023 0.000 0.952 6 R CB -0.781 29.566 30.300 0.078 0.000 0.850 6 R HN 0.256 nan 8.270 nan 0.000 0.433 7 L N 1.895 122.953 121.223 -0.275 0.000 1.971 7 L HA -0.230 4.110 4.340 0.000 0.000 0.215 7 L C 1.879 178.270 176.870 -0.797 0.000 1.072 7 L CA 1.928 56.260 54.840 -0.847 0.000 0.758 7 L CB -0.431 40.907 42.059 -1.201 0.000 0.889 7 L HN 0.019 nan 8.230 nan 0.000 0.433 8 K N -1.108 118.867 120.400 -0.709 0.000 2.063 8 K HA -0.174 4.146 4.320 0.000 0.000 0.208 8 K C 2.339 178.777 176.600 -0.271 0.000 1.048 8 K CA 1.547 57.502 56.287 -0.552 0.000 0.928 8 K CB -0.441 31.883 32.500 -0.293 0.000 0.713 8 K HN 0.414 nan 8.250 nan 0.000 0.442 9 S N 1.241 116.837 115.700 -0.175 0.000 2.356 9 S HA -0.169 4.301 4.470 0.000 0.000 0.223 9 S C 1.452 175.997 174.600 -0.092 0.000 1.032 9 S CA 1.653 59.811 58.200 -0.071 0.000 1.005 9 S CB -0.243 62.929 63.200 -0.047 0.000 0.867 9 S HN 0.194 nan 8.310 nan 0.000 0.449 10 D N 1.116 121.428 120.400 -0.148 0.000 2.144 10 D HA -0.031 4.609 4.640 0.000 0.000 0.199 10 D C 1.935 178.125 176.300 -0.184 0.000 0.984 10 D CA 0.852 54.784 54.000 -0.114 0.000 0.834 10 D CB -0.357 40.414 40.800 -0.048 0.000 0.955 10 D HN 0.379 nan 8.370 nan 0.000 0.465 11 L N -0.854 120.123 121.223 -0.410 0.000 2.109 11 L HA -0.080 4.260 4.340 0.000 0.000 0.207 11 L C 1.677 178.349 176.870 -0.330 0.000 1.086 11 L CA 0.808 55.330 54.840 -0.530 0.000 0.760 11 L CB -0.055 41.366 42.059 -1.063 0.000 0.910 11 L HN -0.015 nan 8.230 nan 0.000 0.437 12 F N -1.469 118.472 119.950 -0.015 0.000 2.694 12 F HA 0.131 4.658 4.527 0.000 0.000 0.292 12 F C 1.737 177.547 175.800 0.017 0.000 1.121 12 F CA -0.095 57.915 58.000 0.017 0.000 1.352 12 F CB -0.310 38.697 39.000 0.012 0.000 1.107 12 F HN 0.013 nan 8.300 nan 0.000 0.597 13 N N -0.188 118.602 118.700 0.151 0.000 2.280 13 N HA 0.105 4.845 4.740 0.000 0.000 0.192 13 N C 1.591 177.142 175.510 0.069 0.000 1.109 13 N CA 0.219 53.327 53.050 0.097 0.000 0.855 13 N CB 0.107 38.632 38.487 0.063 0.000 0.974 13 N HN 0.244 nan 8.380 nan 0.000 0.482 14 R N -0.707 119.831 120.500 0.063 0.000 2.123 14 R HA 0.271 4.611 4.340 0.000 0.000 0.209 14 R C 0.347 176.683 176.300 0.059 0.000 1.078 14 R CA 0.372 56.502 56.100 0.050 0.000 1.028 14 R CB 0.284 30.606 30.300 0.036 0.000 0.939 14 R HN -0.090 nan 8.270 nan 0.000 0.463 15 S N 0.018 115.764 115.700 0.078 0.000 2.638 15 S HA 0.495 4.965 4.470 0.000 0.000 0.302 15 S C -2.416 172.243 174.600 0.099 0.000 1.096 15 S CA -1.473 56.776 58.200 0.081 0.000 0.953 15 S CB 1.521 64.771 63.200 0.083 0.000 1.107 15 S HN -0.108 nan 8.310 nan 0.000 0.503 16 P HA 0.132 nan 4.420 nan 0.000 0.270 16 P C -0.358 177.022 177.300 0.133 0.000 1.227 16 P CA -0.154 63.002 63.100 0.094 0.000 0.788 16 P CB 0.313 32.054 31.700 0.069 0.000 0.926 17 M N 1.068 120.755 119.600 0.145 0.000 2.226 17 M HA 0.097 4.577 4.480 0.000 0.000 0.324 17 M C -0.120 176.302 176.300 0.204 0.000 1.112 17 M CA -0.509 54.914 55.300 0.206 0.000 1.176 17 M CB 0.176 32.897 32.600 0.201 0.000 1.430 17 M HN 0.317 nan 8.290 nan 0.000 0.462 18 Y N 5.781 126.154 120.300 0.122 0.000 2.802 18 Y HA 0.048 4.598 4.550 -0.000 0.000 0.333 18 Y C -1.690 174.203 175.900 -0.012 0.000 1.244 18 Y CA -1.049 57.065 58.100 0.023 0.000 1.558 18 Y CB 0.214 38.670 38.460 -0.005 0.000 1.233 18 Y HN 0.394 nan 8.280 nan 0.000 0.547 19 P HA 0.201 nan 4.420 nan 0.000 0.255 19 P C 0.179 177.153 177.300 -0.543 0.000 1.301 19 P CA 1.002 63.896 63.100 -0.344 0.000 0.817 19 P CB -0.170 31.396 31.700 -0.224 0.000 1.259 20 G N 1.526 109.484 108.800 -1.404 0.000 2.730 20 G HA2 -0.116 3.844 3.960 0.000 0.000 0.686 20 G HA3 -0.116 3.844 3.960 0.000 0.000 0.686 20 G C -3.118 171.184 174.900 -0.997 0.000 1.343 20 G CA -0.819 43.509 45.100 -1.287 0.000 0.826 20 G HN 0.103 nan 8.290 nan 0.000 0.582 21 P HA 0.474 nan 4.420 nan 0.000 0.274 21 P C 0.354 177.580 177.300 -0.123 0.000 1.237 21 P CA 0.489 63.398 63.100 -0.317 0.000 0.793 21 P CB 1.320 32.830 31.700 -0.316 0.000 0.977 22 T N -3.034 111.490 114.554 -0.049 0.000 2.888 22 T HA 0.322 4.672 4.350 0.000 0.000 0.288 22 T C 1.122 175.842 174.700 0.033 0.000 1.063 22 T CA -0.844 61.273 62.100 0.029 0.000 1.010 22 T CB 1.599 70.467 68.868 -0.001 0.000 1.214 22 T HN 0.331 nan 8.240 nan 0.000 0.533 23 K N -0.107 120.321 120.400 0.046 0.000 2.103 23 K HA -0.159 4.161 4.320 0.000 0.000 0.207 23 K C 0.982 177.551 176.600 -0.052 0.000 1.048 23 K CA 1.909 58.196 56.287 -0.000 0.000 0.930 23 K CB -0.300 32.169 32.500 -0.051 0.000 0.716 23 K HN 0.543 nan 8.250 nan 0.000 0.444 24 D N 0.531 120.907 120.400 -0.040 0.000 2.317 24 D HA -0.041 4.599 4.640 0.000 0.000 0.211 24 D C -0.198 176.085 176.300 -0.029 0.000 0.966 24 D CA 0.872 54.845 54.000 -0.043 0.000 0.876 24 D CB 0.240 41.019 40.800 -0.035 0.000 0.927 24 D HN 0.165 nan 8.370 nan 0.000 0.519 25 D N 0.946 121.334 120.400 -0.020 0.000 2.513 25 D HA 0.165 4.805 4.640 0.000 0.000 0.295 25 D C -2.453 173.841 176.300 -0.010 0.000 1.202 25 D CA -1.157 52.838 54.000 -0.009 0.000 0.849 25 D CB 2.122 42.926 40.800 0.005 0.000 1.116 25 D HN 0.100 nan 8.370 nan 0.000 0.502 26 P HA 0.336 nan 4.420 nan 0.000 0.276 26 P C -0.485 176.807 177.300 -0.013 0.000 1.261 26 P CA -0.763 62.333 63.100 -0.007 0.000 0.800 26 P CB 1.625 33.337 31.700 0.019 0.000 1.066 27 L N 0.015 121.223 121.223 -0.025 0.000 2.401 27 L HA 0.511 4.851 4.340 0.000 0.000 0.266 27 L C -0.672 176.217 176.870 0.031 0.000 0.991 27 L CA -0.084 54.747 54.840 -0.015 0.000 0.818 27 L CB 2.153 44.157 42.059 -0.091 0.000 1.321 27 L HN 0.258 nan 8.230 nan 0.000 0.413 28 T N 3.445 118.040 114.554 0.068 0.000 2.758 28 T HA 0.594 4.944 4.350 0.000 0.000 0.285 28 T C -0.713 174.078 174.700 0.151 0.000 0.981 28 T CA -0.339 61.815 62.100 0.090 0.000 0.965 28 T CB 1.234 70.145 68.868 0.072 0.000 0.927 28 T HN 0.313 nan 8.240 nan 0.000 0.448 29 V N 4.040 124.044 119.914 0.150 0.000 2.398 29 V HA 0.412 4.532 4.120 0.000 0.000 0.286 29 V C 0.455 176.634 176.094 0.142 0.000 1.026 29 V CA -0.708 61.713 62.300 0.201 0.000 0.868 29 V CB 1.698 33.621 31.823 0.168 0.000 0.982 29 V HN 0.922 nan 8.190 nan 0.000 0.443 30 T N 6.875 121.514 114.554 0.140 0.000 2.767 30 T HA 0.633 4.983 4.350 0.000 0.000 0.284 30 T C -0.333 174.388 174.700 0.036 0.000 0.973 30 T CA -0.208 61.935 62.100 0.071 0.000 0.996 30 T CB 0.615 69.511 68.868 0.046 0.000 0.927 30 T HN 0.338 nan 8.240 nan 0.000 0.456 31 L N 2.536 123.751 121.223 -0.013 0.000 2.346 31 L HA 0.852 5.192 4.340 0.000 0.000 0.274 31 L C 0.494 177.259 176.870 -0.175 0.000 1.007 31 L CA -0.754 54.007 54.840 -0.131 0.000 0.818 31 L CB 2.036 44.018 42.059 -0.128 0.000 1.284 31 L HN 0.800 nan 8.230 nan 0.000 0.424 32 G N 1.526 110.115 108.800 -0.352 0.000 2.733 32 G HA2 0.663 4.623 3.960 0.000 0.000 0.297 32 G HA3 0.663 4.623 3.960 0.000 0.000 0.297 32 G C -1.813 172.740 174.900 -0.577 0.000 1.422 32 G CA -0.360 44.562 45.100 -0.297 0.000 0.942 32 G HN 0.225 nan 8.290 nan 0.000 0.510 33 F N 0.322 120.187 119.950 -0.140 0.000 2.480 33 F HA 0.621 5.148 4.527 0.000 0.000 0.329 33 F C 0.520 176.281 175.800 -0.064 0.000 1.091 33 F CA -0.615 57.293 58.000 -0.153 0.000 0.972 33 F CB 3.036 41.844 39.000 -0.320 0.000 1.150 33 F HN 0.232 nan 8.300 nan 0.000 0.467 34 T N 4.404 119.041 114.554 0.138 0.000 2.864 34 T HA 0.345 4.695 4.350 0.000 0.000 0.310 34 T C -0.933 173.801 174.700 0.057 0.000 1.040 34 T CA -0.401 61.742 62.100 0.072 0.000 0.977 34 T CB 0.682 69.577 68.868 0.045 0.000 0.976 34 T HN 0.324 nan 8.240 nan 0.000 0.459 35 L N 4.190 125.470 121.223 0.096 0.000 2.281 35 L HA 0.352 4.692 4.340 0.000 0.000 0.285 35 L C 1.098 178.061 176.870 0.156 0.000 1.074 35 L CA 0.452 55.386 54.840 0.156 0.000 0.817 35 L CB 0.740 42.889 42.059 0.151 0.000 1.168 35 L HN 0.630 nan 8.230 nan 0.000 0.434 36 Q N 2.031 121.837 119.800 0.011 0.000 2.324 36 Q HA 0.207 4.547 4.340 0.000 0.000 0.207 36 Q C -0.448 175.372 176.000 -0.300 0.000 0.928 36 Q CA 0.400 56.110 55.803 -0.154 0.000 0.890 36 Q CB 0.741 29.308 28.738 -0.286 0.000 1.001 36 Q HN 0.679 nan 8.270 nan 0.000 0.517 37 D N -0.738 119.594 120.400 -0.114 0.000 2.787 37 D HA 0.244 4.884 4.640 0.000 0.000 0.215 37 D C -1.631 174.742 176.300 0.121 0.000 1.246 37 D CA -0.361 53.559 54.000 -0.134 0.000 0.798 37 D CB 1.420 42.154 40.800 -0.109 0.000 1.649 37 D HN -0.045 nan 8.370 nan 0.000 0.507 38 I N 4.037 124.747 120.570 0.233 0.000 2.291 38 I HA 0.145 4.315 4.170 0.000 0.000 0.292 38 I C 1.354 177.583 176.117 0.187 0.000 1.064 38 I CA -0.466 60.890 61.300 0.093 0.000 1.269 38 I CB 1.433 39.338 38.000 -0.158 0.000 1.418 38 I HN 0.280 nan 8.210 nan 0.000 0.485 39 V N 5.252 125.236 119.914 0.117 0.000 2.446 39 V HA 0.017 4.137 4.120 0.000 0.000 0.244 39 V C 0.727 176.929 176.094 0.180 0.000 1.039 39 V CA 1.157 63.538 62.300 0.135 0.000 1.045 39 V CB -0.295 31.566 31.823 0.064 0.000 0.681 39 V HN 0.693 nan 8.190 nan 0.000 0.459 40 K N 0.093 120.565 120.400 0.121 0.000 2.543 40 K HA 0.549 4.869 4.320 0.000 0.000 0.255 40 K C -1.625 174.991 176.600 0.028 0.000 0.934 40 K CA -0.470 55.885 56.287 0.114 0.000 0.810 40 K CB 2.582 35.125 32.500 0.071 0.000 1.315 40 K HN -0.017 nan 8.250 nan 0.000 0.433 41 V N 0.267 120.218 119.914 0.062 0.000 2.680 41 V HA 0.660 4.780 4.120 0.000 0.000 0.309 41 V C -1.518 174.598 176.094 0.037 0.000 1.052 41 V CA -0.449 61.858 62.300 0.010 0.000 0.908 41 V CB 1.842 33.673 31.823 0.015 0.000 1.001 41 V HN 0.847 nan 8.190 nan 0.000 0.431 42 D N 3.244 123.644 120.400 -0.001 0.000 2.440 42 D HA 0.369 5.009 4.640 0.000 0.000 0.252 42 D C 0.980 177.273 176.300 -0.010 0.000 1.180 42 D CA 0.342 54.343 54.000 0.003 0.000 0.894 42 D CB 2.051 42.847 40.800 -0.006 0.000 1.111 42 D HN 0.833 nan 8.370 nan 0.000 0.544 43 S N 1.301 117.004 115.700 0.005 0.000 2.522 43 S HA -0.058 4.412 4.470 0.000 0.000 0.227 43 S C 1.600 176.195 174.600 -0.008 0.000 0.986 43 S CA 0.274 58.472 58.200 -0.003 0.000 0.929 43 S CB 0.165 63.371 63.200 0.009 0.000 0.769 43 S HN 0.234 nan 8.310 nan 0.000 0.529 44 S N 1.896 117.593 115.700 -0.004 0.000 2.406 44 S HA -0.019 4.451 4.470 0.000 0.000 0.228 44 S C 1.954 176.546 174.600 -0.013 0.000 1.020 44 S CA 1.417 59.613 58.200 -0.006 0.000 0.965 44 S CB -0.314 62.885 63.200 -0.002 0.000 0.798 44 S HN 0.932 nan 8.310 nan 0.000 0.488 45 T N -2.087 112.455 114.554 -0.019 0.000 3.003 45 T HA 0.239 4.589 4.350 0.000 0.000 0.261 45 T C 0.036 174.710 174.700 -0.042 0.000 1.003 45 T CA -0.333 61.752 62.100 -0.026 0.000 0.917 45 T CB -0.117 68.737 68.868 -0.023 0.000 1.084 45 T HN 0.113 nan 8.240 nan 0.000 0.522 46 N N 2.175 120.844 118.700 -0.051 0.000 2.708 46 N HA -0.128 4.612 4.740 0.000 0.000 0.255 46 N C -1.031 174.403 175.510 -0.127 0.000 1.046 46 N CA 0.790 53.792 53.050 -0.080 0.000 0.715 46 N CB -1.331 37.116 38.487 -0.067 0.000 0.895 46 N HN 0.758 nan 8.380 nan 0.000 0.545 47 E N -0.459 119.663 120.200 -0.129 0.000 2.224 47 E HA 0.574 4.924 4.350 0.000 0.000 0.265 47 E C -0.623 175.858 176.600 -0.197 0.000 0.878 47 E CA -0.779 55.519 56.400 -0.171 0.000 0.759 47 E CB 2.183 31.832 29.700 -0.085 0.000 1.164 47 E HN -0.017 nan 8.360 nan 0.000 0.414 48 V N 2.566 122.264 119.914 -0.359 0.000 2.715 48 V HA 0.338 4.458 4.120 0.000 0.000 0.310 48 V C -0.778 175.291 176.094 -0.042 0.000 1.054 48 V CA -0.879 61.270 62.300 -0.251 0.000 0.928 48 V CB 2.139 33.755 31.823 -0.345 0.000 1.007 48 V HN 0.629 nan 8.190 nan 0.000 0.437 49 D N 3.521 123.942 120.400 0.034 0.000 2.278 49 D HA 0.673 5.313 4.640 0.000 0.000 0.245 49 D C -0.687 175.692 176.300 0.131 0.000 1.052 49 D CA -0.071 53.998 54.000 0.115 0.000 0.834 49 D CB 1.783 42.621 40.800 0.065 0.000 1.194 49 D HN 0.287 nan 8.370 nan 0.000 0.481 50 L N 1.091 122.433 121.223 0.199 0.000 2.362 50 L HA 0.647 4.987 4.340 0.000 0.000 0.271 50 L C -0.620 176.321 176.870 0.119 0.000 1.002 50 L CA -1.252 53.706 54.840 0.197 0.000 0.818 50 L CB 2.112 44.354 42.059 0.305 0.000 1.298 50 L HN -0.018 nan 8.230 nan 0.000 0.420 51 V N 2.659 122.611 119.914 0.064 0.000 2.409 51 V HA 0.545 4.665 4.120 0.000 0.000 0.291 51 V C -0.974 175.105 176.094 -0.025 0.000 1.020 51 V CA -0.534 61.714 62.300 -0.087 0.000 0.848 51 V CB 1.173 32.941 31.823 -0.092 0.000 0.990 51 V HN 0.693 nan 8.190 nan 0.000 0.430 52 Y N 3.297 123.593 120.300 -0.007 0.000 2.670 52 Y HA 0.797 5.347 4.550 0.000 0.000 0.334 52 Y C -1.858 174.093 175.900 0.084 0.000 1.185 52 Y CA -1.899 56.176 58.100 -0.042 0.000 1.053 52 Y CB 1.123 39.630 38.460 0.077 0.000 1.298 52 Y HN 0.390 nan 8.280 nan 0.000 0.459 53 Y N 0.821 121.246 120.300 0.208 0.000 2.342 53 Y HA 0.494 5.044 4.550 0.000 0.000 0.334 53 Y C -0.095 175.847 175.900 0.072 0.000 1.067 53 Y CA -1.941 56.197 58.100 0.063 0.000 1.128 53 Y CB 1.721 40.169 38.460 -0.021 0.000 1.200 53 Y HN 0.727 nan 8.280 nan 0.000 0.464 54 E N 2.958 123.198 120.200 0.067 0.000 2.145 54 E HA 0.184 4.534 4.350 0.000 0.000 0.262 54 E C -1.085 175.332 176.600 -0.307 0.000 0.883 54 E CA -0.685 55.511 56.400 -0.341 0.000 0.748 54 E CB 0.931 30.417 29.700 -0.357 0.000 1.140 54 E HN 0.734 nan 8.360 nan 0.000 0.417 55 Q N 3.615 123.236 119.800 -0.299 0.000 2.293 55 Q HA 0.076 4.416 4.340 0.000 0.000 0.263 55 Q C -0.930 174.979 176.000 -0.152 0.000 1.002 55 Q CA 0.242 55.932 55.803 -0.189 0.000 0.910 55 Q CB 0.736 29.393 28.738 -0.135 0.000 1.185 55 Q HN 0.515 nan 8.270 nan 0.000 0.401 56 Q N 3.718 123.509 119.800 -0.016 0.000 2.340 56 Q HA 0.564 4.904 4.340 0.000 0.000 0.268 56 Q C -1.136 175.007 176.000 0.238 0.000 1.031 56 Q CA -0.608 55.299 55.803 0.174 0.000 0.804 56 Q CB 2.394 31.349 28.738 0.362 0.000 1.286 56 Q HN 0.457 nan 8.270 nan 0.000 0.448 57 R N 1.688 122.340 120.500 0.255 0.000 2.621 57 R HA 0.665 5.005 4.340 0.000 0.000 0.284 57 R C -1.538 174.958 176.300 0.325 0.000 0.998 57 R CA -0.557 55.609 56.100 0.111 0.000 0.895 57 R CB 1.611 31.909 30.300 -0.004 0.000 1.195 57 R HN 0.758 nan 8.270 nan 0.000 0.450 58 W N 0.688 122.004 121.300 0.028 0.000 2.923 58 W HA 0.589 5.249 4.660 -0.000 0.000 0.373 58 W C -1.942 174.563 176.519 -0.023 0.000 1.205 58 W CA -1.038 56.320 57.345 0.022 0.000 1.180 58 W CB 1.019 30.534 29.460 0.091 0.000 1.477 58 W HN 0.345 nan 8.180 nan 0.000 0.581 59 K N 1.647 122.109 120.400 0.103 0.000 2.513 59 K HA 0.624 4.944 4.320 0.000 0.000 0.251 59 K C -2.014 174.575 176.600 -0.018 0.000 0.939 59 K CA -0.617 55.631 56.287 -0.065 0.000 0.793 59 K CB 1.665 34.118 32.500 -0.077 0.000 1.241 59 K HN 0.716 nan 8.250 nan 0.000 0.431 60 L N 4.040 125.213 121.223 -0.083 0.000 2.362 60 L HA 0.329 4.669 4.340 0.000 0.000 0.275 60 L C 0.636 177.445 176.870 -0.102 0.000 0.998 60 L CA -1.024 53.724 54.840 -0.153 0.000 0.820 60 L CB 1.752 43.678 42.059 -0.222 0.000 1.270 60 L HN 0.717 nan 8.230 nan 0.000 0.415 61 N N 0.648 119.298 118.700 -0.084 0.000 2.149 61 N HA -0.168 4.572 4.740 0.000 0.000 0.188 61 N C 1.811 177.320 175.510 -0.001 0.000 1.019 61 N CA 1.608 54.636 53.050 -0.037 0.000 0.857 61 N CB -0.041 38.437 38.487 -0.016 0.000 0.997 61 N HN 0.709 nan 8.380 nan 0.000 0.426 62 S N -0.205 115.500 115.700 0.007 0.000 2.507 62 S HA -0.001 4.469 4.470 0.000 0.000 0.235 62 S C 1.468 176.120 174.600 0.088 0.000 0.988 62 S CA 0.534 58.772 58.200 0.063 0.000 0.944 62 S CB -0.314 62.951 63.200 0.109 0.000 0.762 62 S HN 0.272 nan 8.310 nan 0.000 0.526 63 L N 0.303 121.574 121.223 0.080 0.000 2.700 63 L HA 0.410 4.750 4.340 0.000 0.000 0.234 63 L C 0.451 177.449 176.870 0.212 0.000 1.156 63 L CA -0.203 54.730 54.840 0.156 0.000 0.946 63 L CB -0.188 41.962 42.059 0.151 0.000 1.216 63 L HN 0.268 nan 8.230 nan 0.000 0.493 64 M N 0.354 120.020 119.600 0.109 0.000 2.250 64 M HA 0.254 4.734 4.480 0.000 0.000 0.344 64 M C -0.726 175.716 176.300 0.236 0.000 1.150 64 M CA 0.069 55.388 55.300 0.032 0.000 1.147 64 M CB 0.888 33.468 32.600 -0.033 0.000 1.498 64 M HN 0.138 nan 8.290 nan 0.000 0.461 65 W N 0.957 122.289 121.300 0.053 0.000 3.074 65 W HA 0.501 5.161 4.660 -0.000 0.000 0.332 65 W C -1.753 174.861 176.519 0.157 0.000 1.253 65 W CA -1.038 56.352 57.345 0.075 0.000 1.180 65 W CB 0.450 29.868 29.460 -0.071 0.000 1.445 65 W HN 0.412 nan 8.180 nan 0.000 0.573 66 D N 2.380 122.985 120.400 0.342 0.000 2.339 66 D HA 0.312 4.952 4.640 0.000 0.000 0.241 66 D C -1.478 175.040 176.300 0.363 0.000 1.183 66 D CA -2.438 51.683 54.000 0.201 0.000 0.859 66 D CB 1.798 42.698 40.800 0.168 0.000 1.067 66 D HN 0.067 nan 8.370 nan 0.000 0.484 67 P HA -0.148 nan 4.420 nan 0.000 0.218 67 P C 1.090 178.497 177.300 0.179 0.000 1.146 67 P CA 0.776 64.015 63.100 0.232 0.000 0.813 67 P CB 0.235 31.884 31.700 -0.085 0.000 0.778 68 N N 0.059 118.808 118.700 0.082 0.000 2.137 68 N HA -0.191 4.549 4.740 0.000 0.000 0.190 68 N C 1.360 176.871 175.510 0.001 0.000 1.017 68 N CA 1.398 54.466 53.050 0.031 0.000 0.859 68 N CB -0.403 38.088 38.487 0.007 0.000 1.002 68 N HN 0.218 nan 8.380 nan 0.000 0.428 69 E N -1.811 118.388 120.200 -0.001 0.000 2.478 69 E HA -0.052 4.298 4.350 0.000 0.000 0.194 69 E C -0.202 176.061 176.600 -0.562 0.000 1.045 69 E CA 0.310 56.555 56.400 -0.258 0.000 0.868 69 E CB 0.233 29.752 29.700 -0.302 0.000 0.885 69 E HN 0.533 nan 8.360 nan 0.000 0.505 70 Y N 0.105 120.435 120.300 0.049 0.000 2.577 70 Y HA 0.303 4.853 4.550 0.000 0.000 0.307 70 Y C 0.871 176.774 175.900 0.005 0.000 0.940 70 Y CA -0.390 57.704 58.100 -0.010 0.000 1.132 70 Y CB 1.190 39.600 38.460 -0.084 0.000 1.184 70 Y HN 0.026 nan 8.280 nan 0.000 0.611 71 G N 1.250 110.090 108.800 0.067 0.000 2.305 71 G HA2 -0.420 3.540 3.960 0.000 0.000 0.287 71 G HA3 -0.420 3.540 3.960 0.000 0.000 0.287 71 G C 0.487 175.433 174.900 0.077 0.000 1.036 71 G CA 0.739 45.869 45.100 0.051 0.000 0.887 71 G HN 0.817 nan 8.290 nan 0.000 0.505 72 N N -2.002 116.755 118.700 0.095 0.000 2.681 72 N HA -0.206 4.534 4.740 0.000 0.000 0.250 72 N C 0.680 176.269 175.510 0.133 0.000 1.133 72 N CA 0.879 53.983 53.050 0.090 0.000 0.732 72 N CB -0.780 37.731 38.487 0.041 0.000 1.107 72 N HN 0.759 nan 8.380 nan 0.000 0.559 73 I N 0.866 121.561 120.570 0.208 0.000 2.741 73 I HA -0.093 4.077 4.170 0.000 0.000 0.288 73 I C 1.811 178.194 176.117 0.443 0.000 1.192 73 I CA 0.895 62.359 61.300 0.274 0.000 1.426 73 I CB 0.541 38.668 38.000 0.210 0.000 1.367 73 I HN 0.254 nan 8.210 nan 0.000 0.563 74 T N 0.289 115.048 114.554 0.343 0.000 2.990 74 T HA 0.227 4.577 4.350 0.000 0.000 0.250 74 T C -0.145 174.829 174.700 0.455 0.000 1.041 74 T CA -0.135 62.143 62.100 0.297 0.000 1.010 74 T CB -0.089 68.857 68.868 0.131 0.000 1.003 74 T HN 0.740 nan 8.240 nan 0.000 0.499 75 D N 0.483 121.182 120.400 0.499 0.000 2.653 75 D HA 0.556 5.196 4.640 0.000 0.000 0.258 75 D C -1.000 175.554 176.300 0.424 0.000 1.252 75 D CA -1.115 53.149 54.000 0.441 0.000 0.777 75 D CB 0.728 41.628 40.800 0.168 0.000 1.339 75 D HN 0.304 nan 8.370 nan 0.000 0.422 76 F N -2.676 117.373 119.950 0.165 0.000 2.713 76 F HA 0.818 5.345 4.527 0.000 0.000 0.311 76 F C -1.413 174.426 175.800 0.066 0.000 1.141 76 F CA -1.301 56.740 58.000 0.069 0.000 0.939 76 F CB 1.344 40.335 39.000 -0.015 0.000 1.325 76 F HN 0.214 nan 8.300 nan 0.000 0.453 77 R N 0.759 121.366 120.500 0.179 0.000 2.474 77 R HA 0.789 5.129 4.340 0.000 0.000 0.295 77 R C -0.883 175.550 176.300 0.221 0.000 0.980 77 R CA -0.693 55.455 56.100 0.079 0.000 0.934 77 R CB 1.761 32.103 30.300 0.071 0.000 1.101 77 R HN 0.899 nan 8.270 nan 0.000 0.469 78 T N -0.035 114.591 114.554 0.121 0.000 2.932 78 T HA 0.251 4.601 4.350 0.000 0.000 0.318 78 T C -0.938 173.777 174.700 0.025 0.000 1.265 78 T CA -0.581 61.613 62.100 0.157 0.000 1.036 78 T CB 1.165 70.249 68.868 0.361 0.000 1.209 78 T HN 0.525 nan 8.240 nan 0.000 0.484 79 S N 2.315 118.012 115.700 -0.005 0.000 2.593 79 S HA 0.249 4.719 4.470 0.000 0.000 0.300 79 S C 1.765 176.295 174.600 -0.118 0.000 1.267 79 S CA 0.385 58.556 58.200 -0.049 0.000 1.065 79 S CB 0.081 63.248 63.200 -0.055 0.000 0.807 79 S HN 0.954 nan 8.310 nan 0.000 0.499 80 A N 5.313 128.036 122.820 -0.162 0.000 2.024 80 A HA 0.025 4.345 4.320 0.000 0.000 0.220 80 A C 2.414 179.868 177.584 -0.217 0.000 1.164 80 A CA 1.897 53.752 52.037 -0.305 0.000 0.643 80 A CB -1.343 17.308 19.000 -0.580 0.000 0.806 80 A HN 1.382 nan 8.150 nan 0.000 0.451 81 A N -0.048 122.680 122.820 -0.153 0.000 2.076 81 A HA -0.177 4.143 4.320 0.000 0.000 0.220 81 A C 1.520 179.015 177.584 -0.148 0.000 1.160 81 A CA 1.767 53.730 52.037 -0.123 0.000 0.653 81 A CB -0.431 18.517 19.000 -0.087 0.000 0.801 81 A HN 0.492 nan 8.150 nan 0.000 0.455 82 D N -0.514 119.750 120.400 -0.228 0.000 2.323 82 D HA 0.120 4.760 4.640 0.000 0.000 0.209 82 D C 0.870 176.957 176.300 -0.355 0.000 0.973 82 D CA 0.824 54.575 54.000 -0.416 0.000 0.874 82 D CB -0.046 40.312 40.800 -0.737 0.000 0.930 82 D HN 0.748 nan 8.370 nan 0.000 0.521 83 I N -4.393 116.097 120.570 -0.134 0.000 2.892 83 I HA 0.478 4.648 4.170 0.000 0.000 0.306 83 I C -0.610 175.611 176.117 0.173 0.000 1.078 83 I CA -1.488 59.867 61.300 0.093 0.000 1.032 83 I CB 1.827 39.936 38.000 0.181 0.000 1.229 83 I HN -0.251 nan 8.210 nan 0.000 0.435 84 W N 4.375 125.767 121.300 0.153 0.000 2.193 84 W HA 0.455 5.115 4.660 0.000 0.000 0.338 84 W C -0.291 176.265 176.519 0.062 0.000 1.310 84 W CA 0.885 58.313 57.345 0.137 0.000 1.243 84 W CB 0.787 30.429 29.460 0.304 0.000 1.165 84 W HN 0.777 nan 8.180 nan 0.000 0.566 85 T N 4.879 118.862 114.554 -0.952 0.000 2.909 85 T HA 0.548 4.898 4.350 0.000 0.000 0.299 85 T C -2.647 170.959 174.700 -1.823 0.000 1.073 85 T CA -2.129 59.303 62.100 -1.115 0.000 0.999 85 T CB 1.785 70.326 68.868 -0.545 0.000 1.098 85 T HN 0.322 nan 8.240 nan 0.000 0.477 86 P HA 0.236 nan 4.420 nan 0.000 0.274 86 P C -0.380 176.680 177.300 -0.401 0.000 1.231 86 P CA -0.213 62.286 63.100 -1.001 0.000 0.790 86 P CB 0.603 31.992 31.700 -0.518 0.000 0.951 87 D N 2.405 122.738 120.400 -0.113 0.000 3.085 87 D HA 0.058 4.698 4.640 0.000 0.000 0.243 87 D C 0.140 176.543 176.300 0.172 0.000 1.232 87 D CA -0.257 53.780 54.000 0.061 0.000 0.913 87 D CB -0.556 40.356 40.800 0.187 0.000 1.108 87 D HN 0.098 nan 8.370 nan 0.000 0.468 88 I N 1.265 121.911 120.570 0.126 0.000 2.452 88 I HA 0.133 4.303 4.170 0.000 0.000 0.287 88 I C 0.444 176.707 176.117 0.243 0.000 1.079 88 I CA 0.176 61.596 61.300 0.199 0.000 1.387 88 I CB 0.449 38.544 38.000 0.158 0.000 1.404 88 I HN 0.003 nan 8.210 nan 0.000 0.522 89 T N 4.950 119.680 114.554 0.292 0.000 2.893 89 T HA 0.601 4.951 4.350 0.000 0.000 0.293 89 T C 0.027 174.800 174.700 0.123 0.000 1.027 89 T CA -0.600 61.650 62.100 0.250 0.000 0.988 89 T CB 2.066 71.121 68.868 0.313 0.000 1.043 89 T HN 0.682 nan 8.240 nan 0.000 0.461 90 A N 1.521 124.317 122.820 -0.041 0.000 2.440 90 A HA 0.440 4.760 4.320 0.000 0.000 0.251 90 A C 0.150 177.702 177.584 -0.053 0.000 1.089 90 A CA -0.130 51.609 52.037 -0.496 0.000 0.779 90 A CB -0.096 18.581 19.000 -0.537 0.000 1.022 90 A HN 0.891 nan 8.150 nan 0.000 0.492 91 Y N 1.332 121.543 120.300 -0.148 0.000 2.546 91 Y HA 0.063 4.613 4.550 -0.000 0.000 0.287 91 Y C 1.653 177.574 175.900 0.036 0.000 1.158 91 Y CA 0.594 58.729 58.100 0.059 0.000 1.307 91 Y CB -0.109 38.389 38.460 0.063 0.000 1.036 91 Y HN 0.719 nan 8.280 nan 0.000 0.532 92 S N -1.804 113.959 115.700 0.106 0.000 2.941 92 S HA 0.204 4.674 4.470 0.000 0.000 0.248 92 S C 0.138 174.805 174.600 0.111 0.000 0.962 92 S CA -0.496 57.769 58.200 0.109 0.000 1.092 92 S CB -0.618 62.656 63.200 0.123 0.000 1.113 92 S HN 0.142 nan 8.310 nan 0.000 0.512 93 S N 1.465 117.207 115.700 0.070 0.000 2.579 93 S HA 0.383 4.853 4.470 0.000 0.000 0.275 93 S C 0.992 175.627 174.600 0.058 0.000 1.345 93 S CA 0.429 58.677 58.200 0.081 0.000 1.031 93 S CB 0.900 64.124 63.200 0.040 0.000 0.892 93 S HN 0.712 nan 8.310 nan 0.000 0.529 94 T N -1.121 113.466 114.554 0.055 0.000 3.040 94 T HA 0.405 4.755 4.350 0.000 0.000 0.266 94 T C 0.349 175.059 174.700 0.016 0.000 1.005 94 T CA -0.585 61.531 62.100 0.026 0.000 0.906 94 T CB 0.004 68.880 68.868 0.015 0.000 1.082 94 T HN 0.560 nan 8.240 nan 0.000 0.531 95 R N 1.211 121.725 120.500 0.023 0.000 2.739 95 R HA 0.537 4.877 4.340 0.000 0.000 0.271 95 R C -3.272 173.033 176.300 0.008 0.000 1.010 95 R CA -2.123 53.983 56.100 0.011 0.000 0.897 95 R CB 0.476 30.787 30.300 0.018 0.000 1.236 95 R HN 0.049 nan 8.270 nan 0.000 0.466 96 P HA 0.027 nan 4.420 nan 0.000 0.264 96 P C -0.115 177.191 177.300 0.009 0.000 1.183 96 P CA -0.206 62.888 63.100 -0.010 0.000 0.763 96 P CB 0.393 32.083 31.700 -0.018 0.000 0.807 97 V N 4.262 124.188 119.914 0.020 0.000 2.694 97 V HA -0.075 4.045 4.120 0.000 0.000 0.306 97 V C 0.794 176.893 176.094 0.009 0.000 1.054 97 V CA 0.534 62.855 62.300 0.035 0.000 1.161 97 V CB -0.063 31.802 31.823 0.071 0.000 0.916 97 V HN 0.514 nan 8.190 nan 0.000 0.490 98 Q N 3.063 122.859 119.800 -0.006 0.000 2.290 98 Q HA 0.451 4.791 4.340 0.000 0.000 0.259 98 Q C -0.879 175.099 176.000 -0.037 0.000 0.941 98 Q CA -0.610 55.182 55.803 -0.019 0.000 0.912 98 Q CB 2.030 30.756 28.738 -0.021 0.000 1.244 98 Q HN 0.604 nan 8.270 nan 0.000 0.441 99 V N 4.798 124.697 119.914 -0.026 0.000 2.498 99 V HA 0.093 4.213 4.120 0.000 0.000 0.279 99 V C 0.827 176.897 176.094 -0.039 0.000 1.048 99 V CA 0.099 62.380 62.300 -0.033 0.000 0.967 99 V CB 0.863 32.682 31.823 -0.005 0.000 0.988 99 V HN 0.792 nan 8.190 nan 0.000 0.473 100 L N 3.569 124.759 121.223 -0.054 0.000 2.731 100 L HA 0.246 4.586 4.340 0.000 0.000 0.240 100 L C 0.767 177.608 176.870 -0.048 0.000 1.120 100 L CA 0.195 55.008 54.840 -0.046 0.000 0.913 100 L CB 0.467 42.501 42.059 -0.043 0.000 1.213 100 L HN 0.779 nan 8.230 nan 0.000 0.515 101 S N -1.271 114.392 115.700 -0.062 0.000 2.599 101 S HA 0.700 5.170 4.470 0.000 0.000 0.294 101 S C -2.801 171.778 174.600 -0.035 0.000 1.094 101 S CA -1.526 56.628 58.200 -0.076 0.000 0.931 101 S CB 1.613 64.722 63.200 -0.151 0.000 1.093 101 S HN -0.225 nan 8.310 nan 0.000 0.488 102 P HA 0.177 nan 4.420 nan 0.000 0.267 102 P C -0.788 176.560 177.300 0.080 0.000 1.200 102 P CA -0.092 63.019 63.100 0.019 0.000 0.772 102 P CB 0.209 31.915 31.700 0.011 0.000 0.855 103 Q N 2.540 122.411 119.800 0.119 0.000 2.835 103 Q HA 0.367 4.707 4.340 0.000 0.000 0.235 103 Q C -0.180 175.921 176.000 0.168 0.000 1.313 103 Q CA 0.209 56.163 55.803 0.252 0.000 1.053 103 Q CB -0.183 28.660 28.738 0.175 0.000 1.443 103 Q HN 0.481 nan 8.270 nan 0.000 0.576 104 I N 0.201 120.909 120.570 0.229 0.000 2.647 104 I HA 0.702 4.872 4.170 0.000 0.000 0.295 104 I C -0.469 175.756 176.117 0.179 0.000 1.078 104 I CA -1.127 60.239 61.300 0.111 0.000 1.048 104 I CB 2.185 40.225 38.000 0.067 0.000 1.239 104 I HN 0.229 nan 8.210 nan 0.000 0.421 105 A N 4.925 127.774 122.820 0.050 0.000 2.386 105 A HA 0.877 5.197 4.320 0.000 0.000 0.308 105 A C -1.026 176.516 177.584 -0.070 0.000 1.128 105 A CA -0.600 51.456 52.037 0.032 0.000 0.789 105 A CB 1.809 20.749 19.000 -0.100 0.000 1.325 105 A HN 0.399 nan 8.150 nan 0.000 0.437 106 V N 1.383 121.228 119.914 -0.115 0.000 2.370 106 V HA 0.439 4.559 4.120 0.000 0.000 0.283 106 V C -0.419 175.508 176.094 -0.277 0.000 1.023 106 V CA -0.423 61.771 62.300 -0.176 0.000 0.857 106 V CB 1.119 32.874 31.823 -0.114 0.000 0.985 106 V HN 0.597 nan 8.190 nan 0.000 0.443 107 V N 4.196 123.859 119.914 -0.419 0.000 2.435 107 V HA 0.546 4.666 4.120 0.000 0.000 0.290 107 V C 0.339 176.315 176.094 -0.197 0.000 1.030 107 V CA -0.250 61.809 62.300 -0.403 0.000 0.881 107 V CB 1.934 33.388 31.823 -0.615 0.000 0.983 107 V HN 0.921 nan 8.190 nan 0.000 0.445 108 T N 2.115 116.579 114.554 -0.150 0.000 2.940 108 T HA 0.316 4.666 4.350 0.000 0.000 0.288 108 T C 0.998 175.385 174.700 -0.521 0.000 1.033 108 T CA -0.141 61.854 62.100 -0.175 0.000 1.033 108 T CB 1.244 69.969 68.868 -0.239 0.000 1.079 108 T HN 0.991 nan 8.240 nan 0.000 0.496 109 H N 0.381 118.895 119.070 -0.927 0.000 2.521 109 H HA -0.022 4.534 4.556 0.000 0.000 0.286 109 H C 1.211 176.013 175.328 -0.877 0.000 1.034 109 H CA 1.527 56.485 56.048 -1.816 0.000 1.278 109 H CB -0.144 28.664 29.762 -1.591 0.000 1.386 109 H HN 0.516 nan 8.280 nan 0.000 0.567 110 D N -0.304 119.431 120.400 -1.110 0.000 2.324 110 D HA 0.085 4.725 4.640 0.000 0.000 0.235 110 D C 1.692 177.767 176.300 -0.376 0.000 1.095 110 D CA 0.437 54.050 54.000 -0.644 0.000 0.871 110 D CB -0.474 39.978 40.800 -0.579 0.000 0.906 110 D HN 0.637 nan 8.370 nan 0.000 0.522 111 G N 0.243 108.839 108.800 -0.341 0.000 2.176 111 G HA2 -0.297 3.663 3.960 0.000 0.000 0.253 111 G HA3 -0.297 3.663 3.960 0.000 0.000 0.253 111 G C 0.380 175.148 174.900 -0.219 0.000 0.979 111 G CA 0.385 45.372 45.100 -0.189 0.000 0.641 111 G HN 0.842 nan 8.290 nan 0.000 0.530 112 S N -0.418 115.114 115.700 -0.280 0.000 2.548 112 S HA 0.676 5.146 4.470 0.000 0.000 0.277 112 S C 0.026 174.393 174.600 -0.389 0.000 1.315 112 S CA -0.104 57.909 58.200 -0.310 0.000 1.050 112 S CB 2.456 65.499 63.200 -0.262 0.000 0.918 112 S HN 1.097 nan 8.310 nan 0.000 0.497 113 V N 3.997 123.541 119.914 -0.616 0.000 2.555 113 V HA 0.605 4.725 4.120 0.000 0.000 0.302 113 V C -0.302 175.360 176.094 -0.720 0.000 1.038 113 V CA -0.760 61.072 62.300 -0.782 0.000 0.887 113 V CB 1.528 32.563 31.823 -1.314 0.000 0.991 113 V HN 1.024 nan 8.190 nan 0.000 0.434 114 M N 5.735 125.077 119.600 -0.430 0.000 2.253 114 M HA 0.733 5.213 4.480 0.000 0.000 0.314 114 M C -1.898 174.369 176.300 -0.056 0.000 1.019 114 M CA -0.303 54.859 55.300 -0.230 0.000 0.932 114 M CB 1.543 34.054 32.600 -0.148 0.000 1.606 114 M HN 0.587 nan 8.290 nan 0.000 0.430 115 F N 6.791 126.656 119.950 -0.142 0.000 2.557 115 F HA 0.662 5.189 4.527 0.000 0.000 0.316 115 F C -1.714 174.073 175.800 -0.020 0.000 1.141 115 F CA -1.263 56.716 58.000 -0.034 0.000 0.922 115 F CB 1.440 40.513 39.000 0.122 0.000 1.194 115 F HN 0.563 nan 8.300 nan 0.000 0.443 116 I N 7.881 128.202 120.570 -0.415 0.000 2.833 116 I HA 0.241 4.411 4.170 0.000 0.000 0.286 116 I C -2.515 173.265 176.117 -0.561 0.000 1.287 116 I CA -1.650 59.399 61.300 -0.418 0.000 1.046 116 I CB 0.832 38.675 38.000 -0.263 0.000 1.612 116 I HN 0.292 nan 8.210 nan 0.000 0.585 117 P HA 0.119 nan 4.420 nan 0.000 0.266 117 P C -0.011 177.140 177.300 -0.247 0.000 1.215 117 P CA 0.141 62.920 63.100 -0.536 0.000 0.763 117 P CB 1.168 32.544 31.700 -0.540 0.000 0.806 118 A N 4.715 127.421 122.820 -0.190 0.000 2.363 118 A HA 0.350 4.670 4.320 0.000 0.000 0.270 118 A C 0.150 177.657 177.584 -0.129 0.000 1.121 118 A CA -0.107 51.907 52.037 -0.038 0.000 0.800 118 A CB 0.232 19.245 19.000 0.023 0.000 1.052 118 A HN 0.597 nan 8.150 nan 0.000 0.493 119 Q N 0.315 119.949 119.800 -0.277 0.000 2.379 119 Q HA 0.472 4.812 4.340 0.000 0.000 0.278 119 Q C -0.862 174.872 176.000 -0.443 0.000 1.068 119 Q CA -0.732 54.856 55.803 -0.359 0.000 0.816 119 Q CB 2.920 31.414 28.738 -0.407 0.000 1.387 119 Q HN 0.792 nan 8.270 nan 0.000 0.413 120 R N 1.936 122.302 120.500 -0.222 0.000 2.387 120 R HA 0.555 4.895 4.340 0.000 0.000 0.314 120 R C -1.702 174.577 176.300 -0.035 0.000 0.958 120 R CA -0.589 55.429 56.100 -0.136 0.000 0.846 120 R CB 0.804 31.066 30.300 -0.063 0.000 1.147 120 R HN 0.514 nan 8.270 nan 0.000 0.447 121 L N 3.026 124.286 121.223 0.061 0.000 2.356 121 L HA 0.465 4.805 4.340 0.000 0.000 0.277 121 L C -1.213 175.794 176.870 0.229 0.000 0.996 121 L CA 0.016 54.968 54.840 0.187 0.000 0.822 121 L CB 2.320 44.601 42.059 0.371 0.000 1.256 121 L HN 0.546 nan 8.230 nan 0.000 0.413 122 S N 5.531 121.340 115.700 0.182 0.000 2.457 122 S HA 0.739 5.210 4.470 0.000 0.000 0.289 122 S C -0.685 174.066 174.600 0.251 0.000 1.163 122 S CA -0.329 57.977 58.200 0.177 0.000 1.078 122 S CB 0.374 63.620 63.200 0.077 0.000 0.987 122 S HN 0.532 nan 8.310 nan 0.000 0.482 123 F N 0.168 120.123 119.950 0.008 0.000 2.664 123 F HA 0.686 5.213 4.527 0.000 0.000 0.317 123 F C -0.933 174.865 175.800 -0.004 0.000 1.108 123 F CA -1.650 56.345 58.000 -0.008 0.000 0.957 123 F CB 1.051 40.035 39.000 -0.027 0.000 1.365 123 F HN 0.268 nan 8.300 nan 0.000 0.475 124 M N 3.144 122.682 119.600 -0.104 0.000 2.194 124 M HA 0.369 4.849 4.480 0.000 0.000 0.347 124 M C -0.952 175.151 176.300 -0.328 0.000 1.439 124 M CA -0.106 55.090 55.300 -0.173 0.000 1.131 124 M CB 0.559 33.149 32.600 -0.016 0.000 1.733 124 M HN 0.699 nan 8.290 nan 0.000 0.467 125 c N 3.856 122.229 118.600 -0.378 0.000 2.817 125 c HA 0.291 4.861 4.570 0.000 0.000 0.385 125 c C -1.150 172.838 174.090 -0.170 0.000 1.050 125 c CA -0.953 55.180 56.329 -0.325 0.000 1.245 125 c CB 1.208 43.336 42.510 -0.638 0.000 1.706 125 c HN 0.858 nan 8.230 nan 0.000 0.488 126 D N 6.945 127.289 120.400 -0.093 0.000 2.365 126 D HA 0.334 4.974 4.640 0.000 0.000 0.237 126 D C -1.249 175.009 176.300 -0.069 0.000 1.190 126 D CA -1.684 52.275 54.000 -0.068 0.000 0.867 126 D CB 1.497 42.267 40.800 -0.051 0.000 1.050 126 D HN 0.547 nan 8.370 nan 0.000 0.491 127 P HA 0.040 nan 4.420 nan 0.000 0.253 127 P C -0.132 177.114 177.300 -0.091 0.000 1.260 127 P CA -0.198 62.855 63.100 -0.079 0.000 0.800 127 P CB -0.076 31.618 31.700 -0.010 0.000 1.162 128 T N 0.733 115.245 114.554 -0.069 0.000 2.871 128 T HA 0.309 4.659 4.350 0.000 0.000 0.296 128 T C 1.524 176.175 174.700 -0.081 0.000 0.998 128 T CA 1.439 63.505 62.100 -0.057 0.000 1.162 128 T CB -0.042 68.800 68.868 -0.042 0.000 0.947 128 T HN 0.368 nan 8.240 nan 0.000 0.536 129 G N 2.127 110.886 108.800 -0.068 0.000 2.213 129 G HA2 -0.297 3.663 3.960 0.000 0.000 0.226 129 G HA3 -0.297 3.663 3.960 0.000 0.000 0.226 129 G C 1.110 175.949 174.900 -0.102 0.000 0.992 129 G CA 0.179 45.231 45.100 -0.081 0.000 0.632 129 G HN 0.682 nan 8.290 nan 0.000 0.511 130 V N 2.333 122.174 119.914 -0.122 0.000 2.469 130 V HA -0.084 4.036 4.120 0.000 0.000 0.251 130 V C 2.347 178.451 176.094 0.016 0.000 1.064 130 V CA 3.085 65.315 62.300 -0.116 0.000 1.066 130 V CB -0.213 31.570 31.823 -0.067 0.000 0.667 130 V HN 0.703 nan 8.190 nan 0.000 0.461 131 D N -0.312 120.102 120.400 0.024 0.000 2.340 131 D HA 0.023 4.663 4.640 0.000 0.000 0.220 131 D C 1.025 177.329 176.300 0.005 0.000 1.039 131 D CA 0.724 54.743 54.000 0.031 0.000 0.866 131 D CB -0.197 40.622 40.800 0.032 0.000 0.913 131 D HN 0.601 nan 8.370 nan 0.000 0.523 132 S N -0.625 115.067 115.700 -0.014 0.000 2.672 132 S HA 0.181 4.651 4.470 0.000 0.000 0.276 132 S C 1.035 175.624 174.600 -0.017 0.000 1.207 132 S CA -0.704 57.485 58.200 -0.018 0.000 1.002 132 S CB 2.447 65.629 63.200 -0.030 0.000 0.998 132 S HN 0.059 nan 8.310 nan 0.000 0.542 133 E N 0.248 120.440 120.200 -0.014 0.000 2.204 133 E HA -0.165 4.185 4.350 0.000 0.000 0.195 133 E C 1.061 177.650 176.600 -0.018 0.000 0.990 133 E CA 1.270 57.663 56.400 -0.011 0.000 0.821 133 E CB -0.056 29.638 29.700 -0.009 0.000 0.750 133 E HN 0.801 nan 8.360 nan 0.000 0.477 134 E N -0.352 119.831 120.200 -0.028 0.000 2.371 134 E HA 0.148 4.498 4.350 0.000 0.000 0.194 134 E C 0.880 177.444 176.600 -0.059 0.000 1.012 134 E CA 0.523 56.901 56.400 -0.037 0.000 0.860 134 E CB 0.231 29.908 29.700 -0.038 0.000 0.811 134 E HN 0.381 nan 8.360 nan 0.000 0.502 135 G N 0.079 108.833 108.800 -0.076 0.000 2.645 135 G HA2 -0.249 3.711 3.960 0.000 0.000 0.246 135 G HA3 -0.249 3.711 3.960 0.000 0.000 0.246 135 G C -0.525 174.250 174.900 -0.208 0.000 1.322 135 G CA -0.212 44.802 45.100 -0.143 0.000 0.898 135 G HN 0.462 nan 8.290 nan 0.000 0.573 136 V N -0.798 118.895 119.914 -0.369 0.000 3.049 136 V HA 0.807 4.927 4.120 0.000 0.000 0.309 136 V C -0.092 175.790 176.094 -0.353 0.000 1.148 136 V CA 0.354 62.432 62.300 -0.370 0.000 0.990 136 V CB 2.339 33.882 31.823 -0.467 0.000 1.039 136 V HN 1.496 nan 8.190 nan 0.000 0.430 137 T N 4.341 118.805 114.554 -0.150 0.000 2.797 137 T HA 0.634 4.984 4.350 0.000 0.000 0.279 137 T C -0.750 173.990 174.700 0.067 0.000 0.991 137 T CA -0.224 61.872 62.100 -0.007 0.000 0.979 137 T CB 1.054 69.926 68.868 0.006 0.000 0.943 137 T HN 0.835 nan 8.240 nan 0.000 0.444 138 c N 2.200 120.929 118.600 0.214 0.000 2.848 138 c HA 0.998 5.568 4.570 0.000 0.000 0.317 138 c C -0.181 174.060 174.090 0.253 0.000 1.260 138 c CA -0.538 55.953 56.329 0.269 0.000 1.656 138 c CB 1.351 44.102 42.510 0.403 0.000 2.174 138 c HN 1.058 nan 8.230 nan 0.000 0.479 139 A N 0.783 123.763 122.820 0.267 0.000 2.520 139 A HA 0.819 5.139 4.320 0.000 0.000 0.298 139 A C -1.519 176.127 177.584 0.103 0.000 1.051 139 A CA -0.416 51.691 52.037 0.116 0.000 0.690 139 A CB 1.554 20.591 19.000 0.062 0.000 1.281 139 A HN 1.342 nan 8.150 nan 0.000 0.402 140 V N 2.337 122.169 119.914 -0.137 0.000 2.686 140 V HA 0.563 4.683 4.120 0.000 0.000 0.306 140 V C -0.901 175.005 176.094 -0.314 0.000 1.065 140 V CA -0.706 61.432 62.300 -0.270 0.000 0.894 140 V CB 1.866 33.297 31.823 -0.653 0.000 1.004 140 V HN 0.907 nan 8.190 nan 0.000 0.424 141 K N 5.621 125.853 120.400 -0.279 0.000 2.143 141 K HA 0.595 4.915 4.320 0.000 0.000 0.272 141 K C -1.437 174.764 176.600 -0.665 0.000 1.001 141 K CA -0.068 56.051 56.287 -0.280 0.000 0.915 141 K CB 1.385 33.828 32.500 -0.095 0.000 1.047 141 K HN 0.567 nan 8.250 nan 0.000 0.458 142 F N 0.321 120.026 119.950 -0.409 0.000 2.520 142 F HA 0.613 5.140 4.527 -0.000 0.000 0.322 142 F C 0.710 176.261 175.800 -0.415 0.000 1.103 142 F CA -0.356 57.416 58.000 -0.380 0.000 0.926 142 F CB 2.491 41.465 39.000 -0.045 0.000 1.154 142 F HN 0.658 nan 8.300 nan 0.000 0.453 143 G N 0.300 108.954 108.800 -0.243 0.000 2.488 143 G HA2 0.370 4.330 3.960 0.000 0.000 0.301 143 G HA3 0.370 4.330 3.960 0.000 0.000 0.301 143 G C -1.613 173.473 174.900 0.311 0.000 1.339 143 G CA -0.889 44.245 45.100 0.056 0.000 0.803 143 G HN 0.593 nan 8.290 nan 0.000 0.482 144 S N -0.460 115.460 115.700 0.366 0.000 2.549 144 S HA 0.120 4.590 4.470 0.000 0.000 0.283 144 S C 1.038 175.942 174.600 0.506 0.000 1.320 144 S CA 0.003 58.453 58.200 0.417 0.000 1.058 144 S CB 0.254 63.700 63.200 0.410 0.000 0.882 144 S HN 0.572 nan 8.310 nan 0.000 0.498 145 W N 4.362 125.822 121.300 0.266 0.000 2.409 145 W HA -0.035 4.625 4.660 0.000 0.000 0.299 145 W C 1.395 177.962 176.519 0.080 0.000 1.203 145 W CA 1.635 59.081 57.345 0.168 0.000 1.298 145 W CB -0.017 29.509 29.460 0.110 0.000 1.127 145 W HN 0.726 nan 8.180 nan 0.000 0.528 146 V N -3.291 116.695 119.914 0.121 0.000 3.556 146 V HA 0.268 4.388 4.120 0.000 0.000 0.287 146 V C -0.631 175.365 176.094 -0.165 0.000 1.422 146 V CA -0.191 62.047 62.300 -0.104 0.000 1.038 146 V CB -0.818 30.925 31.823 -0.133 0.000 0.850 146 V HN -0.026 nan 8.190 nan 0.000 0.437 147 Y N 2.419 122.800 120.300 0.135 0.000 2.341 147 Y HA 0.719 5.269 4.550 0.000 0.000 0.337 147 Y C 1.097 177.057 175.900 0.100 0.000 1.014 147 Y CA -0.061 58.112 58.100 0.121 0.000 1.111 147 Y CB 1.741 40.291 38.460 0.149 0.000 1.194 147 Y HN 0.294 nan 8.280 nan 0.000 0.462 148 S N 0.712 116.512 115.700 0.167 0.000 2.641 148 S HA 0.281 4.751 4.470 0.000 0.000 0.261 148 S C 1.534 176.087 174.600 -0.078 0.000 1.257 148 S CA -0.230 57.889 58.200 -0.135 0.000 0.983 148 S CB 0.824 63.715 63.200 -0.516 0.000 0.990 148 S HN 0.921 nan 8.310 nan 0.000 0.572 149 G N -0.283 108.355 108.800 -0.270 0.000 2.470 149 G HA2 -0.066 3.894 3.960 0.000 0.000 0.220 149 G HA3 -0.066 3.894 3.960 0.000 0.000 0.220 149 G C 0.846 175.792 174.900 0.076 0.000 1.121 149 G CA 0.275 45.307 45.100 -0.112 0.000 0.766 149 G HN 0.591 nan 8.290 nan 0.000 0.553 150 F N 0.950 120.852 119.950 -0.080 0.000 2.333 150 F HA 0.094 4.621 4.527 0.000 0.000 0.300 150 F C 2.411 178.208 175.800 -0.005 0.000 1.083 150 F CA 0.831 58.808 58.000 -0.038 0.000 1.395 150 F CB -0.191 38.783 39.000 -0.043 0.000 1.056 150 F HN 0.228 nan 8.300 nan 0.000 0.529 151 E N -0.821 119.507 120.200 0.213 0.000 2.256 151 E HA 0.255 4.605 4.350 0.000 0.000 0.198 151 E C 0.217 176.822 176.600 0.009 0.000 0.908 151 E CA 0.439 56.911 56.400 0.120 0.000 0.915 151 E CB 0.692 30.547 29.700 0.258 0.000 0.890 151 E HN 0.093 nan 8.360 nan 0.000 0.484 152 I N 1.622 122.225 120.570 0.054 0.000 2.439 152 I HA 0.226 4.396 4.170 0.000 0.000 0.283 152 I C -1.023 175.138 176.117 0.074 0.000 1.023 152 I CA -0.877 60.447 61.300 0.039 0.000 1.100 152 I CB 1.655 39.688 38.000 0.055 0.000 1.238 152 I HN -0.067 nan 8.210 nan 0.000 0.445 153 D N 6.731 127.171 120.400 0.067 0.000 2.255 153 D HA 0.506 5.146 4.640 0.000 0.000 0.249 153 D C -0.776 175.571 176.300 0.078 0.000 1.078 153 D CA 0.046 54.087 54.000 0.069 0.000 0.896 153 D CB 1.385 42.224 40.800 0.065 0.000 1.194 153 D HN 0.303 nan 8.370 nan 0.000 0.429 154 L N 2.821 124.090 121.223 0.077 0.000 2.331 154 L HA 0.541 4.881 4.340 0.000 0.000 0.275 154 L C 0.315 177.226 176.870 0.068 0.000 1.022 154 L CA -0.706 54.183 54.840 0.082 0.000 0.812 154 L CB 1.490 43.603 42.059 0.091 0.000 1.257 154 L HN 0.254 nan 8.230 nan 0.000 0.435 155 K N 0.514 120.952 120.400 0.063 0.000 2.512 155 K HA 0.576 4.896 4.320 0.000 0.000 0.263 155 K C -0.977 175.648 176.600 0.042 0.000 0.966 155 K CA -0.758 55.559 56.287 0.051 0.000 0.851 155 K CB 2.711 35.239 32.500 0.046 0.000 1.395 155 K HN 0.683 nan 8.250 nan 0.000 0.440 156 T N -2.727 111.849 114.554 0.036 0.000 2.942 156 T HA 0.321 4.671 4.350 0.000 0.000 0.289 156 T C 0.054 174.765 174.700 0.019 0.000 1.044 156 T CA -0.728 61.388 62.100 0.026 0.000 1.023 156 T CB 1.358 70.248 68.868 0.036 0.000 1.123 156 T HN 0.366 nan 8.240 nan 0.000 0.512 157 D N 0.186 120.592 120.400 0.010 0.000 2.333 157 D HA 0.170 4.810 4.640 0.000 0.000 0.208 157 D C 0.623 176.930 176.300 0.011 0.000 0.984 157 D CA 0.849 54.853 54.000 0.007 0.000 0.873 157 D CB 0.657 41.457 40.800 -0.001 0.000 0.935 157 D HN 0.714 nan 8.370 nan 0.000 0.521 158 T N -0.116 114.447 114.554 0.015 0.000 2.886 158 T HA 0.085 4.435 4.350 0.000 0.000 0.330 158 T C -0.987 173.727 174.700 0.023 0.000 1.488 158 T CA -0.689 61.421 62.100 0.017 0.000 1.054 158 T CB 1.699 70.575 68.868 0.014 0.000 1.348 158 T HN -0.140 nan 8.240 nan 0.000 0.489 159 D N 2.010 122.422 120.400 0.021 0.000 2.339 159 D HA 0.056 4.697 4.640 0.000 0.000 0.217 159 D C 0.035 176.345 176.300 0.017 0.000 1.050 159 D CA 0.036 54.048 54.000 0.021 0.000 0.856 159 D CB 0.372 41.184 40.800 0.019 0.000 0.922 159 D HN 0.358 nan 8.370 nan 0.000 0.518 160 Q N 1.104 120.914 119.800 0.017 0.000 2.331 160 Q HA 0.278 4.618 4.340 0.000 0.000 0.257 160 Q C -0.165 175.848 176.000 0.021 0.000 0.957 160 Q CA -0.703 55.108 55.803 0.013 0.000 0.923 160 Q CB 2.488 31.232 28.738 0.010 0.000 1.212 160 Q HN 0.018 nan 8.270 nan 0.000 0.443 161 V N 2.634 122.558 119.914 0.017 0.000 2.763 161 V HA -0.102 4.018 4.120 0.000 0.000 0.306 161 V C 0.613 176.726 176.094 0.031 0.000 1.059 161 V CA 0.134 62.453 62.300 0.032 0.000 1.138 161 V CB 0.562 32.386 31.823 0.001 0.000 0.940 161 V HN 0.633 nan 8.190 nan 0.000 0.489 162 D N 4.120 124.548 120.400 0.047 0.000 2.339 162 D HA 0.154 4.794 4.640 0.000 0.000 0.256 162 D C 0.390 176.722 176.300 0.053 0.000 1.214 162 D CA 0.221 54.248 54.000 0.044 0.000 0.877 162 D CB 0.804 41.633 40.800 0.048 0.000 1.111 162 D HN 0.463 nan 8.370 nan 0.000 0.478 163 L N 2.942 124.195 121.223 0.050 0.000 2.857 163 L HA 0.040 4.380 4.340 0.000 0.000 0.249 163 L C 1.974 178.906 176.870 0.103 0.000 1.172 163 L CA -0.085 54.803 54.840 0.080 0.000 0.980 163 L CB 0.128 42.199 42.059 0.020 0.000 1.299 163 L HN 0.343 nan 8.230 nan 0.000 0.535 164 S N -2.045 113.699 115.700 0.073 0.000 2.515 164 S HA -0.042 4.428 4.470 0.000 0.000 0.231 164 S C 1.391 176.035 174.600 0.073 0.000 0.987 164 S CA 0.660 58.900 58.200 0.067 0.000 0.936 164 S CB -0.011 63.219 63.200 0.051 0.000 0.766 164 S HN 0.287 nan 8.310 nan 0.000 0.528 165 S N 0.194 115.936 115.700 0.071 0.000 2.602 165 S HA 0.310 4.780 4.470 0.000 0.000 0.240 165 S C -0.335 174.297 174.600 0.052 0.000 0.992 165 S CA -0.725 57.502 58.200 0.045 0.000 0.971 165 S CB -0.282 62.910 63.200 -0.013 0.000 0.855 165 S HN 0.634 nan 8.310 nan 0.000 0.481 166 Y N 2.825 123.134 120.300 0.016 0.000 2.526 166 Y HA 0.175 4.725 4.550 -0.000 0.000 0.330 166 Y C 0.118 176.077 175.900 0.098 0.000 1.156 166 Y CA -0.931 57.194 58.100 0.041 0.000 1.419 166 Y CB 0.116 38.595 38.460 0.032 0.000 1.250 166 Y HN 0.315 nan 8.280 nan 0.000 0.540 167 Y N 6.515 126.428 120.300 -0.646 0.000 2.677 167 Y HA 0.184 4.734 4.550 -0.000 0.000 0.335 167 Y C 1.004 176.787 175.900 -0.194 0.000 1.162 167 Y CA -0.398 57.477 58.100 -0.376 0.000 1.483 167 Y CB 0.453 38.675 38.460 -0.397 0.000 1.209 167 Y HN 0.805 nan 8.280 nan 0.000 0.528 168 A N 3.669 126.341 122.820 -0.246 0.000 2.019 168 A HA -0.117 4.203 4.320 0.000 0.000 0.219 168 A C 1.763 179.077 177.584 -0.450 0.000 1.164 168 A CA 1.841 53.739 52.037 -0.231 0.000 0.644 168 A CB -0.339 18.595 19.000 -0.111 0.000 0.805 168 A HN 0.639 nan 8.150 nan 0.000 0.449 169 S N -0.469 114.572 115.700 -1.098 0.000 2.664 169 S HA 0.239 4.709 4.470 0.000 0.000 0.245 169 S C 0.499 174.580 174.600 -0.865 0.000 1.019 169 S CA -0.011 57.656 58.200 -0.887 0.000 0.996 169 S CB -0.043 62.796 63.200 -0.602 0.000 0.878 169 S HN 0.519 nan 8.310 nan 0.000 0.493 170 S N 1.782 117.050 115.700 -0.720 0.000 2.566 170 S HA 0.072 4.542 4.470 0.000 0.000 0.280 170 S C 1.362 175.908 174.600 -0.089 0.000 1.343 170 S CA -0.116 58.025 58.200 -0.098 0.000 1.036 170 S CB 0.397 63.644 63.200 0.079 0.000 0.866 170 S HN 0.208 nan 8.310 nan 0.000 0.526 171 K N 1.879 122.219 120.400 -0.101 0.000 2.442 171 K HA -0.011 4.309 4.320 0.000 0.000 0.198 171 K C -0.519 175.704 176.600 -0.629 0.000 1.042 171 K CA 0.956 57.002 56.287 -0.401 0.000 0.958 171 K CB -0.277 31.878 32.500 -0.575 0.000 0.766 171 K HN 0.622 nan 8.250 nan 0.000 0.474 172 Y N 0.307 120.705 120.300 0.163 0.000 2.391 172 Y HA 0.275 4.825 4.550 -0.000 0.000 0.341 172 Y C 0.135 176.168 175.900 0.222 0.000 0.965 172 Y CA -1.267 56.963 58.100 0.217 0.000 1.067 172 Y CB 1.533 40.152 38.460 0.265 0.000 1.199 172 Y HN -0.110 nan 8.280 nan 0.000 0.450 173 E N 3.528 123.895 120.200 0.277 0.000 2.249 173 E HA 0.347 4.697 4.350 0.000 0.000 0.280 173 E C -0.955 175.692 176.600 0.079 0.000 1.016 173 E CA -0.622 55.861 56.400 0.137 0.000 0.830 173 E CB 0.737 30.491 29.700 0.090 0.000 1.081 173 E HN 0.471 nan 8.360 nan 0.000 0.395 174 I N 6.534 127.015 120.570 -0.149 0.000 2.352 174 I HA 0.031 4.201 4.170 0.000 0.000 0.290 174 I C 1.038 177.116 176.117 -0.064 0.000 1.036 174 I CA 0.143 61.341 61.300 -0.169 0.000 1.336 174 I CB 0.840 38.569 38.000 -0.451 0.000 1.407 174 I HN 0.776 nan 8.210 nan 0.000 0.497 175 L N 4.378 125.604 121.223 0.004 0.000 2.253 175 L HA 0.078 4.418 4.340 0.000 0.000 0.205 175 L C 0.742 177.608 176.870 -0.007 0.000 1.078 175 L CA 0.594 55.436 54.840 0.003 0.000 0.805 175 L CB -0.065 42.004 42.059 0.017 0.000 0.963 175 L HN 0.768 nan 8.230 nan 0.000 0.459 176 S N -1.014 114.686 115.700 -0.001 0.000 2.570 176 S HA 0.804 5.274 4.470 0.000 0.000 0.270 176 S C -0.963 173.629 174.600 -0.013 0.000 1.149 176 S CA -0.469 57.725 58.200 -0.009 0.000 0.837 176 S CB 2.634 65.834 63.200 -0.001 0.000 1.124 176 S HN 0.081 nan 8.310 nan 0.000 0.465 177 A N 1.530 124.334 122.820 -0.026 0.000 2.466 177 A HA 0.797 5.117 4.320 0.000 0.000 0.284 177 A C -0.260 177.306 177.584 -0.031 0.000 1.049 177 A CA -0.326 51.688 52.037 -0.038 0.000 0.760 177 A CB 0.898 19.861 19.000 -0.063 0.000 1.274 177 A HN 1.659 nan 8.150 nan 0.000 0.412 178 T N -0.201 114.332 114.554 -0.035 0.000 2.924 178 T HA 0.773 5.123 4.350 0.000 0.000 0.291 178 T C -0.757 173.919 174.700 -0.041 0.000 1.045 178 T CA -0.667 61.419 62.100 -0.023 0.000 1.015 178 T CB 1.696 70.559 68.868 -0.009 0.000 1.103 178 T HN 0.955 nan 8.240 nan 0.000 0.496 179 Q N 0.654 120.448 119.800 -0.011 0.000 2.337 179 Q HA 0.554 4.894 4.340 0.000 0.000 0.260 179 Q C -1.535 174.482 176.000 0.027 0.000 0.982 179 Q CA -0.863 54.941 55.803 0.002 0.000 0.734 179 Q CB 1.466 30.247 28.738 0.072 0.000 1.272 179 Q HN 0.618 nan 8.270 nan 0.000 0.461 180 T N 2.056 116.624 114.554 0.023 0.000 2.809 180 T HA 0.363 4.713 4.350 0.000 0.000 0.284 180 T C -0.524 174.202 174.700 0.042 0.000 0.992 180 T CA -0.711 61.408 62.100 0.031 0.000 0.957 180 T CB 1.517 70.399 68.868 0.023 0.000 0.942 180 T HN 0.540 nan 8.240 nan 0.000 0.439 181 R N 2.859 123.388 120.500 0.047 0.000 2.522 181 R HA 0.153 4.493 4.340 0.000 0.000 0.284 181 R C -0.437 175.893 176.300 0.050 0.000 1.032 181 R CA 0.271 56.403 56.100 0.053 0.000 1.049 181 R CB 0.374 30.704 30.300 0.051 0.000 0.956 181 R HN 0.627 nan 8.270 nan 0.000 0.422 182 Q N 2.672 122.505 119.800 0.055 0.000 2.365 182 Q HA 0.418 4.758 4.340 0.000 0.000 0.269 182 Q C -1.330 174.700 176.000 0.050 0.000 1.061 182 Q CA -1.076 54.760 55.803 0.054 0.000 0.816 182 Q CB 3.051 31.823 28.738 0.057 0.000 1.325 182 Q HN 0.346 nan 8.270 nan 0.000 0.446 183 V N 1.886 121.824 119.914 0.039 0.000 2.378 183 V HA 0.531 4.651 4.120 0.000 0.000 0.288 183 V C -0.121 175.965 176.094 -0.013 0.000 1.016 183 V CA -0.487 61.807 62.300 -0.009 0.000 0.840 183 V CB 1.049 32.866 31.823 -0.011 0.000 0.994 183 V HN 0.855 nan 8.190 nan 0.000 0.431 184 Q N 2.447 122.227 119.800 -0.034 0.000 2.235 184 Q HA 0.716 5.056 4.340 0.000 0.000 0.256 184 Q C -0.949 174.984 176.000 -0.111 0.000 0.951 184 Q CA -0.474 55.330 55.803 0.001 0.000 0.890 184 Q CB 1.439 30.202 28.738 0.041 0.000 1.279 184 Q HN 0.939 nan 8.270 nan 0.000 0.444 192 P HA 0.230 nan 4.420 nan 0.000 0.277 192 P C -1.080 175.699 177.300 -0.868 0.000 1.240 192 P CA -0.293 62.319 63.100 -0.812 0.000 0.798 192 P CB 0.480 31.831 31.700 -0.582 0.000 0.979 193 Y N 1.064 121.170 120.300 -0.323 0.000 2.341 193 Y HA 0.364 4.914 4.550 0.000 0.000 0.338 193 Y C 0.497 176.342 175.900 -0.092 0.000 0.965 193 Y CA -0.881 57.121 58.100 -0.163 0.000 1.108 193 Y CB 1.451 39.830 38.460 -0.136 0.000 1.180 193 Y HN 0.107 nan 8.280 nan 0.000 0.458 194 I N 3.455 124.085 120.570 0.100 0.000 2.412 194 I HA 0.384 4.554 4.170 0.000 0.000 0.296 194 I C -0.479 175.732 176.117 0.157 0.000 0.987 194 I CA -1.046 60.309 61.300 0.091 0.000 1.180 194 I CB 1.223 39.261 38.000 0.062 0.000 1.340 194 I HN 0.743 nan 8.210 nan 0.000 0.455 195 D N 3.819 124.293 120.400 0.124 0.000 2.579 195 D HA 0.580 5.220 4.640 0.000 0.000 0.257 195 D C -1.413 174.933 176.300 0.078 0.000 1.176 195 D CA -0.618 53.438 54.000 0.094 0.000 0.914 195 D CB 2.004 42.854 40.800 0.083 0.000 1.431 195 D HN 0.116 nan 8.370 nan 0.000 0.454 196 V N 1.301 121.267 119.914 0.086 0.000 2.357 196 V HA 0.414 4.534 4.120 0.000 0.000 0.284 196 V C -0.478 175.669 176.094 0.088 0.000 1.018 196 V CA -0.840 61.521 62.300 0.102 0.000 0.841 196 V CB 1.014 32.930 31.823 0.155 0.000 0.991 196 V HN 0.615 nan 8.190 nan 0.000 0.437 197 N N 4.235 122.959 118.700 0.040 0.000 2.406 197 N HA 0.275 5.015 4.740 0.000 0.000 0.251 197 N C -0.809 174.673 175.510 -0.046 0.000 1.069 197 N CA -0.371 52.680 53.050 0.002 0.000 0.947 197 N CB 1.117 39.609 38.487 0.007 0.000 1.111 197 N HN 0.580 nan 8.380 nan 0.000 0.497 198 L N 5.192 126.350 121.223 -0.109 0.000 2.278 198 L HA 0.442 4.782 4.340 0.000 0.000 0.287 198 L C -1.151 175.622 176.870 -0.163 0.000 1.072 198 L CA -0.285 54.408 54.840 -0.244 0.000 0.819 198 L CB 0.691 42.440 42.059 -0.517 0.000 1.176 198 L HN 0.261 nan 8.230 nan 0.000 0.435 199 V N 6.194 126.045 119.914 -0.105 0.000 2.407 199 V HA 0.536 4.656 4.120 0.000 0.000 0.291 199 V C -0.532 175.555 176.094 -0.011 0.000 1.018 199 V CA -0.622 61.659 62.300 -0.031 0.000 0.842 199 V CB 1.795 33.614 31.823 -0.006 0.000 0.996 199 V HN 0.489 nan 8.190 nan 0.000 0.426 200 V N 4.798 124.744 119.914 0.053 0.000 2.483 200 V HA 0.483 4.603 4.120 0.000 0.000 0.297 200 V C -0.165 176.067 176.094 0.229 0.000 1.027 200 V CA -0.921 61.437 62.300 0.097 0.000 0.855 200 V CB 1.944 33.797 31.823 0.050 0.000 0.995 200 V HN 0.830 nan 8.190 nan 0.000 0.424 201 K N 5.410 125.909 120.400 0.164 0.000 2.213 201 K HA 0.727 5.047 4.320 0.000 0.000 0.270 201 K C -1.256 175.480 176.600 0.227 0.000 1.002 201 K CA -0.377 55.994 56.287 0.140 0.000 0.868 201 K CB 1.121 33.644 32.500 0.038 0.000 1.093 201 K HN 0.642 nan 8.250 nan 0.000 0.454 202 F N 1.255 121.200 119.950 -0.009 0.000 2.662 202 F HA 0.642 5.169 4.527 -0.000 0.000 0.312 202 F C -1.172 174.662 175.800 0.057 0.000 1.113 202 F CA -1.277 56.732 58.000 0.014 0.000 0.951 202 F CB 1.174 40.181 39.000 0.012 0.000 1.344 202 F HN 0.517 nan 8.300 nan 0.000 0.462 203 R N -0.123 120.516 120.500 0.232 0.000 2.764 203 R HA 0.472 4.812 4.340 0.000 0.000 0.270 203 R C -1.716 174.790 176.300 0.345 0.000 1.014 203 R CA -1.067 55.133 56.100 0.168 0.000 0.904 203 R CB 1.752 32.084 30.300 0.053 0.000 1.236 203 R HN 0.752 nan 8.270 nan 0.000 0.466 204 E N 2.002 122.361 120.200 0.265 0.000 2.376 204 E HA 0.073 4.423 4.350 0.000 0.000 0.266 204 E C -0.161 176.457 176.600 0.030 0.000 1.009 204 E CA -0.100 56.358 56.400 0.098 0.000 0.902 204 E CB 0.825 30.547 29.700 0.037 0.000 0.972 204 E HN 0.261 nan 8.360 nan 0.000 0.439 205 R N 0.000 120.479 120.500 -0.036 0.000 2.786 205 R HA 0.000 4.340 4.340 0.000 0.000 0.208 205 R CA 0.000 56.083 56.100 -0.029 0.000 0.921 205 R CB 0.000 30.271 30.300 -0.049 0.000 0.687 205 R HN 0.000 nan 8.270 nan 0.000 0.535