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 2uz6_1_J 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 RQVQHYSCCP 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 0.000 175.977 176.000 -0.039 0.000 1.003 1 Q CA 0.000 55.787 55.803 -0.027 0.000 1.022 1 Q CB 0.000 28.726 28.738 -0.020 0.000 1.108 2 A N 2.092 124.894 122.820 -0.030 0.000 1.873 2 A HA -0.340 3.980 4.320 0.000 0.000 0.219 2 A C 1.755 179.316 177.584 -0.039 0.000 1.269 2 A CA 2.557 54.575 52.037 -0.032 0.000 0.671 2 A CB -1.121 17.865 19.000 -0.024 0.000 0.842 2 A HN 0.465 nan 8.150 nan 0.000 0.460 3 N N -0.677 118.005 118.700 -0.030 0.000 2.188 3 N HA -0.108 4.632 4.740 0.000 0.000 0.184 3 N C 1.599 177.076 175.510 -0.054 0.000 1.018 3 N CA 1.484 54.526 53.050 -0.012 0.000 0.858 3 N CB -0.492 38.005 38.487 0.017 0.000 0.989 3 N HN 0.415 nan 8.380 nan 0.000 0.426 4 L N 1.313 122.467 121.223 -0.114 0.000 2.141 4 L HA 0.034 4.374 4.340 0.000 0.000 0.209 4 L C 2.113 178.807 176.870 -0.294 0.000 1.094 4 L CA 1.218 55.907 54.840 -0.251 0.000 0.763 4 L CB -0.449 41.485 42.059 -0.207 0.000 0.908 4 L HN 0.097 nan 8.230 nan 0.000 0.437 5 M N -1.377 118.119 119.600 -0.173 0.000 2.159 5 M HA -0.193 4.287 4.480 0.000 0.000 0.263 5 M C 2.409 178.617 176.300 -0.154 0.000 1.063 5 M CA 1.479 56.689 55.300 -0.150 0.000 1.110 5 M CB -0.504 32.045 32.600 -0.085 0.000 1.374 5 M HN 0.220 nan 8.290 nan 0.000 0.411 6 R N 0.727 121.165 120.500 -0.104 0.000 2.066 6 R HA -0.149 4.192 4.340 0.000 0.000 0.232 6 R C 2.212 178.459 176.300 -0.089 0.000 1.131 6 R CA 1.331 57.406 56.100 -0.041 0.000 0.955 6 R CB -0.480 29.843 30.300 0.038 0.000 0.851 6 R HN 0.248 nan 8.270 nan 0.000 0.432 7 L N 1.869 122.948 121.223 -0.240 0.000 1.933 7 L HA -0.236 4.105 4.340 0.000 0.000 0.220 7 L C 2.043 178.431 176.870 -0.804 0.000 1.078 7 L CA 2.023 56.390 54.840 -0.789 0.000 0.773 7 L CB -0.749 40.643 42.059 -1.113 0.000 0.890 7 L HN 0.045 nan 8.230 nan 0.000 0.434 8 K N -0.589 119.274 120.400 -0.894 0.000 2.030 8 K HA -0.307 4.013 4.320 0.000 0.000 0.222 8 K C 2.265 178.477 176.600 -0.646 0.000 1.056 8 K CA 2.353 58.071 56.287 -0.948 0.000 0.957 8 K CB -0.873 31.284 32.500 -0.572 0.000 0.727 8 K HN 0.552 nan 8.250 nan 0.000 0.452 9 S N 1.115 116.632 115.700 -0.305 0.000 2.393 9 S HA -0.268 4.202 4.470 0.000 0.000 0.235 9 S C 1.510 176.029 174.600 -0.134 0.000 1.061 9 S CA 2.407 60.529 58.200 -0.131 0.000 1.129 9 S CB -0.500 62.651 63.200 -0.082 0.000 1.011 9 S HN 0.250 nan 8.310 nan 0.000 0.436 10 D N 0.833 121.129 120.400 -0.173 0.000 2.092 10 D HA -0.054 4.586 4.640 0.000 0.000 0.193 10 D C 1.971 178.182 176.300 -0.149 0.000 0.994 10 D CA 1.313 55.248 54.000 -0.108 0.000 0.828 10 D CB -0.419 40.358 40.800 -0.039 0.000 0.963 10 D HN 0.380 nan 8.370 nan 0.000 0.450 11 L N -0.563 120.452 121.223 -0.345 0.000 2.131 11 L HA -0.143 4.197 4.340 0.000 0.000 0.210 11 L C 1.670 178.457 176.870 -0.139 0.000 1.092 11 L CA 0.740 55.383 54.840 -0.327 0.000 0.759 11 L CB -0.131 41.595 42.059 -0.555 0.000 0.903 11 L HN 0.056 nan 8.230 nan 0.000 0.435 12 F N -1.322 118.633 119.950 0.008 0.000 2.505 12 F HA 0.050 4.577 4.527 0.000 0.000 0.289 12 F C 2.204 178.024 175.800 0.034 0.000 1.101 12 F CA 0.029 58.050 58.000 0.035 0.000 1.446 12 F CB -0.681 38.334 39.000 0.024 0.000 1.123 12 F HN 0.030 nan 8.300 nan 0.000 0.564 13 N N 0.400 119.203 118.700 0.172 0.000 2.202 13 N HA -0.048 4.692 4.740 0.000 0.000 0.191 13 N C 2.088 177.648 175.510 0.084 0.000 1.054 13 N CA 0.669 53.786 53.050 0.111 0.000 0.877 13 N CB -0.705 37.825 38.487 0.072 0.000 1.057 13 N HN 0.006 nan 8.380 nan 0.000 0.456 14 R N 1.010 121.546 120.500 0.059 0.000 2.162 14 R HA -0.085 4.255 4.340 0.000 0.000 0.245 14 R C 0.044 176.382 176.300 0.063 0.000 1.129 14 R CA 1.345 57.477 56.100 0.052 0.000 0.940 14 R CB -0.428 29.898 30.300 0.043 0.000 0.875 14 R HN 0.188 nan 8.270 nan 0.000 0.437 15 S N 1.354 117.099 115.700 0.076 0.000 2.584 15 S HA 0.312 4.782 4.470 0.000 0.000 0.273 15 S C -2.196 172.463 174.600 0.097 0.000 1.311 15 S CA -1.290 56.960 58.200 0.084 0.000 1.034 15 S CB 1.539 64.794 63.200 0.093 0.000 0.939 15 S HN 0.241 nan 8.310 nan 0.000 0.513 16 P HA 0.183 nan 4.420 nan 0.000 0.272 16 P C -0.235 177.137 177.300 0.120 0.000 1.230 16 P CA -0.501 62.653 63.100 0.090 0.000 0.788 16 P CB 0.412 32.154 31.700 0.070 0.000 0.949 17 M N 2.011 121.690 119.600 0.130 0.000 2.226 17 M HA 0.133 4.613 4.480 0.000 0.000 0.324 17 M C -0.246 176.166 176.300 0.186 0.000 1.112 17 M CA -0.461 54.947 55.300 0.180 0.000 1.176 17 M CB 0.194 32.904 32.600 0.183 0.000 1.430 17 M HN 0.299 nan 8.290 nan 0.000 0.462 18 Y N 5.775 126.125 120.300 0.082 0.000 2.721 18 Y HA 0.139 4.690 4.550 0.000 0.000 0.329 18 Y C -1.768 174.121 175.900 -0.018 0.000 1.211 18 Y CA -1.326 56.770 58.100 -0.006 0.000 1.512 18 Y CB 0.252 38.674 38.460 -0.063 0.000 1.249 18 Y HN 0.480 nan 8.280 nan 0.000 0.549 19 P HA 0.238 nan 4.420 nan 0.000 0.253 19 P C 0.124 177.104 177.300 -0.533 0.000 1.260 19 P CA 0.963 63.837 63.100 -0.376 0.000 0.800 19 P CB -0.048 31.521 31.700 -0.219 0.000 1.162 20 G N 0.979 108.954 108.800 -1.374 0.000 2.712 20 G HA2 -0.092 3.868 3.960 0.000 0.000 0.683 20 G HA3 -0.092 3.868 3.960 0.000 0.000 0.683 20 G C -3.157 171.256 174.900 -0.811 0.000 1.320 20 G CA -0.870 43.629 45.100 -1.002 0.000 0.847 20 G HN 0.040 nan 8.290 nan 0.000 0.553 21 P HA 0.552 nan 4.420 nan 0.000 0.274 21 P C 0.374 177.586 177.300 -0.147 0.000 1.256 21 P CA 0.526 63.434 63.100 -0.320 0.000 0.795 21 P CB 1.137 32.608 31.700 -0.382 0.000 1.038 22 T N -3.388 111.126 114.554 -0.067 0.000 2.754 22 T HA 0.335 4.685 4.350 0.000 0.000 0.296 22 T C 0.769 175.474 174.700 0.008 0.000 1.205 22 T CA -0.749 61.358 62.100 0.011 0.000 1.009 22 T CB 1.261 70.126 68.868 -0.006 0.000 1.368 22 T HN 0.130 nan 8.240 nan 0.000 0.509 23 K N 0.171 120.580 120.400 0.016 0.000 2.148 23 K HA -0.087 4.233 4.320 0.000 0.000 0.204 23 K C 1.096 177.655 176.600 -0.069 0.000 1.050 23 K CA 1.605 57.872 56.287 -0.033 0.000 0.942 23 K CB -0.673 31.786 32.500 -0.068 0.000 0.724 23 K HN 0.593 nan 8.250 nan 0.000 0.446 24 D N 0.741 121.112 120.400 -0.048 0.000 2.149 24 D HA -0.089 4.551 4.640 0.000 0.000 0.201 24 D C -0.146 176.132 176.300 -0.035 0.000 0.972 24 D CA 1.108 55.080 54.000 -0.046 0.000 0.835 24 D CB -0.008 40.773 40.800 -0.032 0.000 0.966 24 D HN 0.221 nan 8.370 nan 0.000 0.476 25 D N 0.299 120.682 120.400 -0.029 0.000 2.634 25 D HA 0.233 4.874 4.640 0.000 0.000 0.318 25 D C -2.475 173.809 176.300 -0.027 0.000 1.226 25 D CA -1.322 52.666 54.000 -0.020 0.000 0.899 25 D CB 1.349 42.146 40.800 -0.005 0.000 1.025 25 D HN 0.012 nan 8.370 nan 0.000 0.501 26 P HA 0.114 nan 4.420 nan 0.000 0.271 26 P C -0.876 176.411 177.300 -0.021 0.000 1.233 26 P CA -0.442 62.650 63.100 -0.015 0.000 0.795 26 P CB 0.620 32.326 31.700 0.010 0.000 0.936 27 L N 0.232 121.442 121.223 -0.022 0.000 2.482 27 L HA 0.459 4.799 4.340 0.000 0.000 0.263 27 L C -0.985 175.906 176.870 0.035 0.000 0.957 27 L CA -0.002 54.834 54.840 -0.007 0.000 0.836 27 L CB 2.018 44.037 42.059 -0.066 0.000 1.324 27 L HN 0.166 nan 8.230 nan 0.000 0.406 28 T N 3.917 118.514 114.554 0.071 0.000 2.770 28 T HA 0.613 4.963 4.350 0.000 0.000 0.297 28 T C -0.679 174.112 174.700 0.152 0.000 0.997 28 T CA -0.258 61.896 62.100 0.089 0.000 0.949 28 T CB 0.873 69.780 68.868 0.065 0.000 0.941 28 T HN 0.348 nan 8.240 nan 0.000 0.457 29 V N 4.290 124.291 119.914 0.145 0.000 2.435 29 V HA 0.442 4.562 4.120 0.000 0.000 0.290 29 V C 0.449 176.618 176.094 0.125 0.000 1.030 29 V CA -0.745 61.670 62.300 0.193 0.000 0.881 29 V CB 1.826 33.745 31.823 0.161 0.000 0.983 29 V HN 0.868 nan 8.190 nan 0.000 0.445 30 T N 6.247 120.874 114.554 0.122 0.000 2.767 30 T HA 0.604 4.954 4.350 0.000 0.000 0.284 30 T C -0.548 174.158 174.700 0.010 0.000 0.973 30 T CA -0.225 61.906 62.100 0.051 0.000 0.996 30 T CB 1.256 70.144 68.868 0.033 0.000 0.927 30 T HN 0.365 nan 8.240 nan 0.000 0.456 31 L N 2.930 124.121 121.223 -0.053 0.000 2.334 31 L HA 0.877 5.217 4.340 0.000 0.000 0.273 31 L C 0.107 176.824 176.870 -0.255 0.000 1.013 31 L CA 0.090 54.815 54.840 -0.192 0.000 0.816 31 L CB 1.524 43.459 42.059 -0.206 0.000 1.278 31 L HN 0.802 nan 8.230 nan 0.000 0.431 32 G N 2.484 111.013 108.800 -0.452 0.000 2.718 32 G HA2 0.630 4.590 3.960 0.000 0.000 0.295 32 G HA3 0.630 4.590 3.960 0.000 0.000 0.295 32 G C -1.997 172.532 174.900 -0.618 0.000 1.421 32 G CA -0.386 44.502 45.100 -0.353 0.000 0.902 32 G HN 0.311 nan 8.290 nan 0.000 0.501 33 F N -0.089 119.764 119.950 -0.163 0.000 2.565 33 F HA 0.593 5.120 4.527 0.000 0.000 0.313 33 F C 0.266 176.013 175.800 -0.089 0.000 1.091 33 F CA -0.731 57.156 58.000 -0.189 0.000 0.915 33 F CB 3.195 41.962 39.000 -0.388 0.000 1.208 33 F HN 0.270 nan 8.300 nan 0.000 0.453 34 T N 4.095 118.744 114.554 0.159 0.000 3.060 34 T HA 0.266 4.616 4.350 0.000 0.000 0.367 34 T C -0.720 173.999 174.700 0.032 0.000 1.229 34 T CA -0.378 61.762 62.100 0.066 0.000 1.104 34 T CB 0.239 69.132 68.868 0.040 0.000 1.083 34 T HN 0.299 nan 8.240 nan 0.000 0.524 35 L N 3.794 125.062 121.223 0.074 0.000 2.500 35 L HA 0.212 4.553 4.340 0.000 0.000 0.272 35 L C 1.248 178.215 176.870 0.162 0.000 1.149 35 L CA 0.770 55.688 54.840 0.130 0.000 0.897 35 L CB 0.376 42.494 42.059 0.099 0.000 1.178 35 L HN 0.600 nan 8.230 nan 0.000 0.473 36 Q N 1.937 121.770 119.800 0.055 0.000 2.287 36 Q HA 0.151 4.491 4.340 0.000 0.000 0.201 36 Q C -0.312 175.579 176.000 -0.182 0.000 0.946 36 Q CA 0.571 56.326 55.803 -0.079 0.000 0.868 36 Q CB 0.673 29.288 28.738 -0.205 0.000 0.967 36 Q HN 0.710 nan 8.270 nan 0.000 0.516 37 D N -1.327 119.032 120.400 -0.067 0.000 2.706 37 D HA 0.253 4.893 4.640 0.000 0.000 0.227 37 D C -1.663 174.683 176.300 0.076 0.000 1.233 37 D CA -0.453 53.468 54.000 -0.132 0.000 0.768 37 D CB 1.424 42.117 40.800 -0.178 0.000 1.490 37 D HN -0.060 nan 8.370 nan 0.000 0.458 38 I N 3.001 123.664 120.570 0.155 0.000 2.291 38 I HA 0.132 4.302 4.170 0.000 0.000 0.292 38 I C 1.698 177.907 176.117 0.154 0.000 1.064 38 I CA -0.433 60.888 61.300 0.036 0.000 1.269 38 I CB 1.118 38.952 38.000 -0.278 0.000 1.418 38 I HN 0.319 nan 8.210 nan 0.000 0.485 39 V N 2.388 122.352 119.914 0.083 0.000 3.590 39 V HA 0.281 4.402 4.120 0.000 0.000 0.265 39 V C 0.581 176.734 176.094 0.098 0.000 1.239 39 V CA 0.468 62.819 62.300 0.085 0.000 1.117 39 V CB -0.371 31.465 31.823 0.022 0.000 0.818 39 V HN 0.746 nan 8.190 nan 0.000 0.451 40 K N -0.067 120.382 120.400 0.082 0.000 2.557 40 K HA 0.633 4.953 4.320 0.000 0.000 0.257 40 K C -2.231 174.390 176.600 0.035 0.000 0.933 40 K CA -0.507 55.825 56.287 0.074 0.000 0.820 40 K CB 2.981 35.502 32.500 0.035 0.000 1.330 40 K HN -0.017 nan 8.250 nan 0.000 0.432 41 V N 3.201 123.164 119.914 0.082 0.000 2.443 41 V HA 0.296 4.416 4.120 0.000 0.000 0.293 41 V C -1.293 174.831 176.094 0.050 0.000 1.021 41 V CA -0.649 61.685 62.300 0.057 0.000 0.848 41 V CB 1.644 33.547 31.823 0.133 0.000 0.998 41 V HN 0.741 nan 8.190 nan 0.000 0.424 42 D N 2.696 123.097 120.400 0.003 0.000 2.462 42 D HA 0.312 4.952 4.640 0.000 0.000 0.245 42 D C 1.011 177.305 176.300 -0.009 0.000 1.122 42 D CA -0.147 53.854 54.000 0.001 0.000 0.864 42 D CB 2.049 42.842 40.800 -0.013 0.000 1.098 42 D HN 0.485 nan 8.370 nan 0.000 0.541 43 S N 1.122 116.825 115.700 0.006 0.000 2.527 43 S HA -0.091 4.379 4.470 0.000 0.000 0.222 43 S C 1.602 176.199 174.600 -0.005 0.000 0.985 43 S CA 0.519 58.719 58.200 -0.001 0.000 0.921 43 S CB -0.096 63.109 63.200 0.008 0.000 0.772 43 S HN 0.350 nan 8.310 nan 0.000 0.529 44 S N 1.295 116.993 115.700 -0.003 0.000 2.524 44 S HA 0.041 4.511 4.470 0.000 0.000 0.216 44 S C 1.516 176.111 174.600 -0.009 0.000 0.987 44 S CA 0.558 58.756 58.200 -0.004 0.000 0.909 44 S CB -0.477 62.723 63.200 -0.000 0.000 0.781 44 S HN 0.695 nan 8.310 nan 0.000 0.521 45 T N -2.239 112.306 114.554 -0.015 0.000 2.958 45 T HA 0.289 4.639 4.350 0.000 0.000 0.256 45 T C 0.063 174.745 174.700 -0.030 0.000 0.983 45 T CA -0.142 61.946 62.100 -0.019 0.000 0.924 45 T CB -0.296 68.561 68.868 -0.019 0.000 1.136 45 T HN 0.230 nan 8.240 nan 0.000 0.506 46 N N 2.063 120.740 118.700 -0.038 0.000 2.753 46 N HA -0.128 4.612 4.740 0.000 0.000 0.252 46 N C -0.639 174.812 175.510 -0.099 0.000 1.071 46 N CA 0.958 53.975 53.050 -0.056 0.000 0.690 46 N CB -1.194 37.269 38.487 -0.040 0.000 0.906 46 N HN 0.903 nan 8.380 nan 0.000 0.552 47 E N -0.235 119.894 120.200 -0.118 0.000 2.256 47 E HA 0.583 4.933 4.350 0.000 0.000 0.268 47 E C -1.258 175.203 176.600 -0.233 0.000 0.877 47 E CA -0.698 55.591 56.400 -0.186 0.000 0.757 47 E CB 1.763 31.399 29.700 -0.106 0.000 1.183 47 E HN 0.002 nan 8.360 nan 0.000 0.418 48 V N 3.664 123.303 119.914 -0.458 0.000 2.604 48 V HA 0.341 4.461 4.120 0.000 0.000 0.305 48 V C -0.937 174.980 176.094 -0.296 0.000 1.043 48 V CA -0.812 61.239 62.300 -0.415 0.000 0.888 48 V CB 2.025 33.544 31.823 -0.507 0.000 0.995 48 V HN 0.733 nan 8.190 nan 0.000 0.429 49 D N 3.950 124.309 120.400 -0.070 0.000 2.192 49 D HA 0.736 5.376 4.640 0.000 0.000 0.246 49 D C -0.650 175.720 176.300 0.117 0.000 1.042 49 D CA -0.069 53.968 54.000 0.063 0.000 0.847 49 D CB 1.869 42.689 40.800 0.033 0.000 1.186 49 D HN 0.294 nan 8.370 nan 0.000 0.461 50 L N 0.910 122.256 121.223 0.204 0.000 2.354 50 L HA 0.657 4.997 4.340 0.000 0.000 0.264 50 L C -0.830 176.108 176.870 0.114 0.000 1.008 50 L CA -1.201 53.761 54.840 0.203 0.000 0.819 50 L CB 2.243 44.511 42.059 0.348 0.000 1.339 50 L HN -0.003 nan 8.230 nan 0.000 0.420 51 V N 2.216 122.174 119.914 0.074 0.000 2.448 51 V HA 0.582 4.703 4.120 0.000 0.000 0.295 51 V C -1.158 174.945 176.094 0.015 0.000 1.025 51 V CA -0.501 61.763 62.300 -0.061 0.000 0.859 51 V CB 1.391 33.173 31.823 -0.069 0.000 0.988 51 V HN 0.704 nan 8.190 nan 0.000 0.431 52 Y N 3.201 123.508 120.300 0.011 0.000 2.656 52 Y HA 0.764 5.314 4.550 0.000 0.000 0.334 52 Y C -1.906 174.050 175.900 0.092 0.000 1.179 52 Y CA -1.685 56.402 58.100 -0.022 0.000 1.050 52 Y CB 1.165 39.664 38.460 0.066 0.000 1.308 52 Y HN 0.414 nan 8.280 nan 0.000 0.456 53 Y N 1.149 121.610 120.300 0.269 0.000 2.323 53 Y HA 0.457 5.007 4.550 0.000 0.000 0.331 53 Y C 0.002 176.007 175.900 0.176 0.000 1.092 53 Y CA -1.674 56.501 58.100 0.125 0.000 1.150 53 Y CB 1.532 40.012 38.460 0.033 0.000 1.200 53 Y HN 0.710 nan 8.280 nan 0.000 0.472 54 E N 3.113 123.435 120.200 0.204 0.000 2.145 54 E HA 0.336 4.686 4.350 0.000 0.000 0.270 54 E C -1.413 175.059 176.600 -0.213 0.000 0.906 54 E CA -0.746 55.603 56.400 -0.085 0.000 0.761 54 E CB 0.787 30.482 29.700 -0.007 0.000 1.116 54 E HN 0.678 nan 8.360 nan 0.000 0.408 55 Q N 3.172 122.809 119.800 -0.271 0.000 2.257 55 Q HA 0.315 4.655 4.340 0.000 0.000 0.255 55 Q C -0.764 175.146 176.000 -0.151 0.000 0.920 55 Q CA -0.376 55.318 55.803 -0.181 0.000 0.927 55 Q CB 1.936 30.593 28.738 -0.134 0.000 1.229 55 Q HN 0.451 nan 8.270 nan 0.000 0.433 56 Q N 2.134 121.935 119.800 0.003 0.000 2.275 56 Q HA 0.422 4.762 4.340 0.000 0.000 0.266 56 Q C -1.267 174.938 176.000 0.342 0.000 1.002 56 Q CA -0.457 55.464 55.803 0.197 0.000 0.761 56 Q CB 2.637 31.576 28.738 0.335 0.000 1.255 56 Q HN 0.411 nan 8.270 nan 0.000 0.446 57 R N 2.723 123.390 120.500 0.278 0.000 2.534 57 R HA 0.650 4.990 4.340 0.000 0.000 0.301 57 R C -1.650 174.849 176.300 0.332 0.000 0.961 57 R CA -0.314 55.882 56.100 0.160 0.000 0.871 57 R CB 1.140 31.456 30.300 0.026 0.000 1.170 57 R HN 0.662 nan 8.270 nan 0.000 0.446 58 W N 2.040 123.365 121.300 0.043 0.000 2.940 58 W HA 0.563 5.223 4.660 0.000 0.000 0.394 58 W C -1.987 174.526 176.519 -0.010 0.000 1.155 58 W CA -1.032 56.337 57.345 0.040 0.000 1.165 58 W CB 0.995 30.529 29.460 0.123 0.000 1.492 58 W HN 0.361 nan 8.180 nan 0.000 0.593 59 K N 1.461 121.952 120.400 0.153 0.000 2.525 59 K HA 0.567 4.888 4.320 0.000 0.000 0.254 59 K C -1.944 174.650 176.600 -0.009 0.000 0.934 59 K CA -0.706 55.551 56.287 -0.050 0.000 0.802 59 K CB 1.933 34.389 32.500 -0.073 0.000 1.295 59 K HN 0.684 nan 8.250 nan 0.000 0.433 60 L N 3.859 125.022 121.223 -0.100 0.000 2.349 60 L HA 0.298 4.639 4.340 0.000 0.000 0.278 60 L C 0.732 177.525 176.870 -0.129 0.000 0.996 60 L CA -0.805 53.935 54.840 -0.167 0.000 0.825 60 L CB 1.625 43.531 42.059 -0.256 0.000 1.243 60 L HN 0.664 nan 8.230 nan 0.000 0.412 61 N N 0.599 119.233 118.700 -0.111 0.000 2.205 61 N HA -0.169 4.571 4.740 0.000 0.000 0.186 61 N C 1.782 177.271 175.510 -0.034 0.000 1.015 61 N CA 1.558 54.570 53.050 -0.064 0.000 0.862 61 N CB 0.058 38.521 38.487 -0.039 0.000 0.986 61 N HN 0.680 nan 8.380 nan 0.000 0.429 62 S N -0.573 115.098 115.700 -0.048 0.000 2.555 62 S HA 0.030 4.501 4.470 0.000 0.000 0.230 62 S C 1.338 175.969 174.600 0.051 0.000 0.978 62 S CA 0.460 58.666 58.200 0.010 0.000 0.934 62 S CB -0.195 63.012 63.200 0.011 0.000 0.766 62 S HN 0.258 nan 8.310 nan 0.000 0.533 63 L N 0.486 121.728 121.223 0.031 0.000 2.818 63 L HA 0.409 4.749 4.340 0.000 0.000 0.243 63 L C 0.236 177.200 176.870 0.157 0.000 1.185 63 L CA -0.150 54.759 54.840 0.115 0.000 0.988 63 L CB -0.180 41.925 42.059 0.077 0.000 1.292 63 L HN 0.280 nan 8.230 nan 0.000 0.519 64 M N 0.467 120.114 119.600 0.078 0.000 2.274 64 M HA 0.314 4.794 4.480 0.000 0.000 0.344 64 M C -0.866 175.558 176.300 0.206 0.000 1.161 64 M CA -0.137 55.168 55.300 0.007 0.000 1.126 64 M CB 1.050 33.622 32.600 -0.046 0.000 1.522 64 M HN 0.123 nan 8.290 nan 0.000 0.461 65 W N 0.969 122.297 121.300 0.047 0.000 3.363 65 W HA 0.456 5.116 4.660 0.000 0.000 0.306 65 W C -1.850 174.736 176.519 0.112 0.000 1.253 65 W CA -1.077 56.306 57.345 0.063 0.000 1.195 65 W CB 0.358 29.790 29.460 -0.048 0.000 1.366 65 W HN 0.484 nan 8.180 nan 0.000 0.551 66 D N 3.709 124.318 120.400 0.348 0.000 2.339 66 D HA 0.263 4.903 4.640 0.000 0.000 0.256 66 D C -1.401 175.140 176.300 0.402 0.000 1.214 66 D CA -2.076 52.055 54.000 0.218 0.000 0.877 66 D CB 1.747 42.653 40.800 0.176 0.000 1.111 66 D HN 0.130 nan 8.370 nan 0.000 0.478 67 P HA -0.125 nan 4.420 nan 0.000 0.218 67 P C 1.208 178.645 177.300 0.228 0.000 1.149 67 P CA 0.715 63.977 63.100 0.270 0.000 0.817 67 P CB 0.085 31.727 31.700 -0.096 0.000 0.785 68 N N 0.365 119.134 118.700 0.116 0.000 2.166 68 N HA -0.172 4.569 4.740 0.000 0.000 0.186 68 N C 1.217 176.754 175.510 0.045 0.000 1.019 68 N CA 1.007 54.094 53.050 0.062 0.000 0.856 68 N CB -0.059 38.441 38.487 0.023 0.000 0.993 68 N HN 0.212 nan 8.380 nan 0.000 0.426 69 E N -1.071 119.164 120.200 0.059 0.000 2.511 69 E HA -0.108 4.242 4.350 0.000 0.000 0.196 69 E C -0.130 176.248 176.600 -0.371 0.000 1.066 69 E CA 0.460 56.778 56.400 -0.137 0.000 0.871 69 E CB 0.138 29.740 29.700 -0.164 0.000 0.863 69 E HN 0.504 nan 8.360 nan 0.000 0.520 70 Y N -0.365 119.953 120.300 0.031 0.000 2.666 70 Y HA 0.298 4.848 4.550 0.000 0.000 0.264 70 Y C 0.912 176.804 175.900 -0.013 0.000 1.054 70 Y CA -0.264 57.821 58.100 -0.025 0.000 1.121 70 Y CB 1.320 39.721 38.460 -0.098 0.000 1.190 70 Y HN 0.033 nan 8.280 nan 0.000 0.587 71 G N 1.070 109.918 108.800 0.080 0.000 2.198 71 G HA2 -0.388 3.572 3.960 0.000 0.000 0.257 71 G HA3 -0.388 3.572 3.960 0.000 0.000 0.257 71 G C 0.361 175.309 174.900 0.080 0.000 1.042 71 G CA 0.399 45.533 45.100 0.057 0.000 0.791 71 G HN 0.722 nan 8.290 nan 0.000 0.502 72 N N -1.868 116.892 118.700 0.101 0.000 2.714 72 N HA -0.189 4.551 4.740 0.000 0.000 0.250 72 N C 0.501 176.090 175.510 0.132 0.000 1.117 72 N CA 0.891 53.996 53.050 0.092 0.000 0.719 72 N CB -0.824 37.690 38.487 0.045 0.000 1.081 72 N HN 0.731 nan 8.380 nan 0.000 0.557 73 I N 0.974 121.668 120.570 0.207 0.000 2.517 73 I HA -0.019 4.151 4.170 0.000 0.000 0.285 73 I C 1.776 178.165 176.117 0.454 0.000 1.106 73 I CA 0.434 61.894 61.300 0.267 0.000 1.402 73 I CB 0.727 38.843 38.000 0.193 0.000 1.399 73 I HN 0.234 nan 8.210 nan 0.000 0.535 74 T N 0.540 115.308 114.554 0.357 0.000 3.014 74 T HA 0.202 4.552 4.350 0.000 0.000 0.250 74 T C -0.132 174.839 174.700 0.452 0.000 1.060 74 T CA -0.060 62.245 62.100 0.342 0.000 1.040 74 T CB -0.142 68.841 68.868 0.192 0.000 0.971 74 T HN 0.747 nan 8.240 nan 0.000 0.497 75 D N 0.405 121.105 120.400 0.501 0.000 2.755 75 D HA 0.520 5.160 4.640 0.000 0.000 0.277 75 D C -1.119 175.414 176.300 0.390 0.000 1.261 75 D CA -1.145 53.091 54.000 0.393 0.000 0.759 75 D CB 0.467 41.336 40.800 0.115 0.000 1.279 75 D HN 0.304 nan 8.370 nan 0.000 0.420 76 F N -3.063 116.993 119.950 0.177 0.000 2.719 76 F HA 0.782 5.309 4.527 0.000 0.000 0.309 76 F C -1.328 174.515 175.800 0.072 0.000 1.138 76 F CA -1.319 56.729 58.000 0.081 0.000 0.943 76 F CB 1.184 40.189 39.000 0.008 0.000 1.304 76 F HN 0.264 nan 8.300 nan 0.000 0.445 77 R N 0.633 121.304 120.500 0.285 0.000 2.500 77 R HA 0.824 5.164 4.340 0.000 0.000 0.277 77 R C -0.748 175.748 176.300 0.327 0.000 1.026 77 R CA -0.614 55.599 56.100 0.187 0.000 1.058 77 R CB 1.664 32.035 30.300 0.118 0.000 1.078 77 R HN 0.904 nan 8.270 nan 0.000 0.509 78 T N -0.506 114.180 114.554 0.219 0.000 2.977 78 T HA 0.185 4.535 4.350 0.000 0.000 0.345 78 T C -1.029 173.718 174.700 0.079 0.000 1.562 78 T CA -0.624 61.605 62.100 0.215 0.000 1.090 78 T CB 1.008 70.129 68.868 0.421 0.000 1.383 78 T HN 0.550 nan 8.240 nan 0.000 0.484 79 S N 2.230 117.949 115.700 0.031 0.000 2.573 79 S HA 0.257 4.727 4.470 0.000 0.000 0.297 79 S C 1.765 176.313 174.600 -0.086 0.000 1.280 79 S CA 0.508 58.695 58.200 -0.021 0.000 1.061 79 S CB 0.092 63.270 63.200 -0.037 0.000 0.812 79 S HN 1.078 nan 8.310 nan 0.000 0.500 80 A N 4.836 127.575 122.820 -0.135 0.000 2.070 80 A HA 0.131 4.451 4.320 0.000 0.000 0.220 80 A C 2.314 179.776 177.584 -0.203 0.000 1.159 80 A CA 1.601 53.466 52.037 -0.287 0.000 0.656 80 A CB -1.110 17.522 19.000 -0.614 0.000 0.800 80 A HN 1.311 nan 8.150 nan 0.000 0.453 81 A N -0.259 122.476 122.820 -0.141 0.000 2.121 81 A HA -0.095 4.225 4.320 0.000 0.000 0.218 81 A C 1.511 179.003 177.584 -0.154 0.000 1.154 81 A CA 1.455 53.421 52.037 -0.118 0.000 0.679 81 A CB -0.340 18.610 19.000 -0.083 0.000 0.795 81 A HN 0.428 nan 8.150 nan 0.000 0.458 82 D N -0.166 120.095 120.400 -0.232 0.000 2.312 82 D HA 0.071 4.711 4.640 0.000 0.000 0.211 82 D C 0.860 176.937 176.300 -0.371 0.000 0.964 82 D CA 0.961 54.683 54.000 -0.464 0.000 0.877 82 D CB -0.013 40.329 40.800 -0.764 0.000 0.924 82 D HN 0.734 nan 8.370 nan 0.000 0.515 83 I N -4.637 115.858 120.570 -0.124 0.000 3.145 83 I HA 0.484 4.654 4.170 0.000 0.000 0.313 83 I C -0.734 175.494 176.117 0.184 0.000 1.122 83 I CA -1.538 59.817 61.300 0.092 0.000 0.987 83 I CB 1.688 39.800 38.000 0.188 0.000 1.236 83 I HN -0.238 nan 8.210 nan 0.000 0.453 84 W N 3.414 124.801 121.300 0.146 0.000 2.238 84 W HA 0.576 5.236 4.660 0.000 0.000 0.321 84 W C -0.356 176.225 176.519 0.103 0.000 1.293 84 W CA 0.363 57.797 57.345 0.147 0.000 1.204 84 W CB 1.055 30.702 29.460 0.311 0.000 1.167 84 W HN 0.774 nan 8.180 nan 0.000 0.553 85 T N 4.469 118.543 114.554 -0.799 0.000 2.907 85 T HA 0.596 4.946 4.350 0.000 0.000 0.292 85 T C -2.592 170.883 174.700 -2.042 0.000 1.043 85 T CA -2.291 59.146 62.100 -1.106 0.000 1.003 85 T CB 1.696 70.271 68.868 -0.489 0.000 1.084 85 T HN 0.256 nan 8.240 nan 0.000 0.483 86 P HA 0.207 nan 4.420 nan 0.000 0.271 86 P C -0.116 176.926 177.300 -0.429 0.000 1.244 86 P CA -0.129 62.358 63.100 -1.021 0.000 0.793 86 P CB 0.380 31.808 31.700 -0.454 0.000 0.984 87 D N -0.082 120.277 120.400 -0.069 0.000 2.738 87 D HA 0.071 4.711 4.640 0.000 0.000 0.246 87 D C 0.013 176.426 176.300 0.187 0.000 1.270 87 D CA -0.179 53.862 54.000 0.068 0.000 0.833 87 D CB -0.559 40.352 40.800 0.185 0.000 1.040 87 D HN 0.074 nan 8.370 nan 0.000 0.487 88 I N 1.532 122.188 120.570 0.144 0.000 2.587 88 I HA 0.123 4.293 4.170 0.000 0.000 0.284 88 I C 0.263 176.542 176.117 0.270 0.000 1.134 88 I CA 0.475 61.905 61.300 0.216 0.000 1.410 88 I CB 0.019 38.120 38.000 0.169 0.000 1.392 88 I HN -0.045 nan 8.210 nan 0.000 0.545 89 T N 4.636 119.363 114.554 0.288 0.000 2.909 89 T HA 0.589 4.939 4.350 0.000 0.000 0.299 89 T C -0.014 174.614 174.700 -0.120 0.000 1.073 89 T CA -0.653 61.574 62.100 0.211 0.000 0.999 89 T CB 2.083 71.157 68.868 0.343 0.000 1.098 89 T HN 0.665 nan 8.240 nan 0.000 0.477 90 A N 1.244 123.760 122.820 -0.508 0.000 2.488 90 A HA 0.412 4.732 4.320 0.000 0.000 0.249 90 A C 0.103 177.603 177.584 -0.140 0.000 1.083 90 A CA -0.048 51.400 52.037 -0.982 0.000 0.768 90 A CB -0.195 18.250 19.000 -0.926 0.000 1.017 90 A HN 0.883 nan 8.150 nan 0.000 0.496 91 Y N 1.386 121.606 120.300 -0.134 0.000 2.511 91 Y HA 0.083 4.633 4.550 0.000 0.000 0.279 91 Y C 1.513 177.454 175.900 0.068 0.000 1.157 91 Y CA 0.502 58.641 58.100 0.065 0.000 1.300 91 Y CB -0.027 38.414 38.460 -0.032 0.000 1.052 91 Y HN 0.713 nan 8.280 nan 0.000 0.529 92 S N -1.512 114.287 115.700 0.166 0.000 2.694 92 S HA 0.272 4.742 4.470 0.000 0.000 0.232 92 S C -0.084 174.617 174.600 0.168 0.000 1.017 92 S CA -0.605 57.688 58.200 0.155 0.000 1.139 92 S CB -0.442 62.846 63.200 0.147 0.000 1.247 92 S HN 0.116 nan 8.310 nan 0.000 0.452 93 S N 0.959 116.743 115.700 0.140 0.000 2.610 93 S HA 0.527 4.997 4.470 0.000 0.000 0.273 93 S C 1.036 175.700 174.600 0.107 0.000 1.274 93 S CA 0.155 58.444 58.200 0.148 0.000 1.023 93 S CB 1.187 64.446 63.200 0.098 0.000 0.962 93 S HN 0.593 nan 8.310 nan 0.000 0.523 94 T N -0.800 113.808 114.554 0.089 0.000 3.022 94 T HA 0.360 4.710 4.350 0.000 0.000 0.250 94 T C 0.548 175.268 174.700 0.034 0.000 1.060 94 T CA -0.344 61.785 62.100 0.049 0.000 1.013 94 T CB -0.189 68.693 68.868 0.024 0.000 0.982 94 T HN 0.683 nan 8.240 nan 0.000 0.508 95 R N 0.867 121.391 120.500 0.040 0.000 2.799 95 R HA 0.556 4.896 4.340 0.000 0.000 0.270 95 R C -3.181 173.131 176.300 0.020 0.000 1.010 95 R CA -2.262 53.852 56.100 0.023 0.000 0.916 95 R CB 0.727 31.040 30.300 0.020 0.000 1.228 95 R HN 0.026 nan 8.270 nan 0.000 0.469 96 P HA 0.033 nan 4.420 nan 0.000 0.268 96 P C -0.408 176.898 177.300 0.009 0.000 1.204 96 P CA -0.266 62.831 63.100 -0.006 0.000 0.768 96 P CB 0.510 32.201 31.700 -0.016 0.000 0.842 97 V N 4.304 124.227 119.914 0.016 0.000 2.763 97 V HA -0.052 4.068 4.120 0.000 0.000 0.306 97 V C 0.692 176.791 176.094 0.009 0.000 1.059 97 V CA 0.451 62.769 62.300 0.029 0.000 1.138 97 V CB 0.147 32.005 31.823 0.059 0.000 0.940 97 V HN 0.503 nan 8.190 nan 0.000 0.489 98 Q N 3.598 123.396 119.800 -0.004 0.000 2.340 98 Q HA 0.372 4.712 4.340 0.000 0.000 0.259 98 Q C -0.838 175.148 176.000 -0.023 0.000 0.964 98 Q CA -0.601 55.194 55.803 -0.013 0.000 0.900 98 Q CB 1.900 30.628 28.738 -0.017 0.000 1.228 98 Q HN 0.560 nan 8.270 nan 0.000 0.449 99 V N 5.451 125.360 119.914 -0.008 0.000 2.387 99 V HA 0.016 4.136 4.120 0.000 0.000 0.260 99 V C 0.860 176.948 176.094 -0.011 0.000 1.054 99 V CA 0.340 62.638 62.300 -0.005 0.000 0.967 99 V CB 0.141 31.977 31.823 0.022 0.000 1.036 99 V HN 0.759 nan 8.190 nan 0.000 0.481 100 L N 4.806 126.015 121.223 -0.023 0.000 2.685 100 L HA 0.249 4.589 4.340 0.000 0.000 0.233 100 L C 0.826 177.689 176.870 -0.012 0.000 1.173 100 L CA 0.193 55.023 54.840 -0.018 0.000 0.961 100 L CB -0.227 41.819 42.059 -0.022 0.000 1.217 100 L HN 0.828 nan 8.230 nan 0.000 0.478 101 S N -2.391 113.302 115.700 -0.013 0.000 2.752 101 S HA 0.686 5.156 4.470 0.000 0.000 0.284 101 S C -2.902 171.699 174.600 0.002 0.000 1.189 101 S CA -1.163 57.026 58.200 -0.019 0.000 0.835 101 S CB 1.219 64.385 63.200 -0.056 0.000 1.192 101 S HN -0.221 nan 8.310 nan 0.000 0.506 102 P HA 0.395 nan 4.420 nan 0.000 0.272 102 P C -1.220 176.131 177.300 0.085 0.000 1.240 102 P CA -0.378 62.743 63.100 0.037 0.000 0.791 102 P CB 0.151 31.868 31.700 0.028 0.000 0.978 103 Q N 0.986 120.871 119.800 0.142 0.000 2.571 103 Q HA 0.472 4.812 4.340 0.000 0.000 0.243 103 Q C -0.731 175.418 176.000 0.249 0.000 1.055 103 Q CA -0.053 55.946 55.803 0.326 0.000 0.815 103 Q CB 0.473 29.405 28.738 0.324 0.000 1.151 103 Q HN 0.384 nan 8.270 nan 0.000 0.519 104 I N 0.854 121.591 120.570 0.277 0.000 2.545 104 I HA 0.722 4.892 4.170 0.000 0.000 0.292 104 I C -0.297 175.947 176.117 0.212 0.000 1.040 104 I CA -1.029 60.365 61.300 0.156 0.000 1.068 104 I CB 1.914 39.972 38.000 0.097 0.000 1.251 104 I HN 0.405 nan 8.210 nan 0.000 0.424 105 A N 4.989 127.852 122.820 0.072 0.000 2.288 105 A HA 0.812 5.133 4.320 0.000 0.000 0.328 105 A C -1.012 176.555 177.584 -0.029 0.000 1.123 105 A CA -0.643 51.412 52.037 0.031 0.000 0.861 105 A CB 1.916 20.848 19.000 -0.114 0.000 1.272 105 A HN 0.479 nan 8.150 nan 0.000 0.490 106 V N 0.840 120.694 119.914 -0.100 0.000 2.495 106 V HA 0.600 4.720 4.120 0.000 0.000 0.298 106 V C -1.150 174.777 176.094 -0.279 0.000 1.031 106 V CA -0.388 61.820 62.300 -0.154 0.000 0.871 106 V CB 1.635 33.397 31.823 -0.102 0.000 0.988 106 V HN 0.671 nan 8.190 nan 0.000 0.432 107 V N 6.264 125.918 119.914 -0.433 0.000 2.350 107 V HA 0.435 4.555 4.120 0.000 0.000 0.285 107 V C 0.336 176.249 176.094 -0.301 0.000 1.014 107 V CA -0.322 61.692 62.300 -0.476 0.000 0.831 107 V CB 1.757 33.143 31.823 -0.729 0.000 1.000 107 V HN 0.972 nan 8.190 nan 0.000 0.433 108 T N 3.814 118.200 114.554 -0.280 0.000 2.922 108 T HA 0.220 4.570 4.350 0.000 0.000 0.285 108 T C 1.453 175.721 174.700 -0.720 0.000 1.005 108 T CA -0.188 61.707 62.100 -0.341 0.000 1.061 108 T CB 0.676 69.333 68.868 -0.351 0.000 1.007 108 T HN 0.881 nan 8.240 nan 0.000 0.502 109 H N 1.778 120.239 119.070 -1.014 0.000 2.457 109 H HA -0.107 4.449 4.556 0.000 0.000 0.297 109 H C 0.966 175.744 175.328 -0.915 0.000 1.092 109 H CA 1.658 56.656 56.048 -1.751 0.000 1.309 109 H CB -0.181 28.718 29.762 -1.438 0.000 1.382 109 H HN 0.614 nan 8.280 nan 0.000 0.535 110 D N -0.126 119.700 120.400 -0.955 0.000 2.336 110 D HA 0.099 4.739 4.640 0.000 0.000 0.229 110 D C 1.501 177.583 176.300 -0.363 0.000 1.061 110 D CA 0.586 54.262 54.000 -0.541 0.000 0.875 110 D CB -0.535 39.967 40.800 -0.496 0.000 0.904 110 D HN 0.610 nan 8.370 nan 0.000 0.525 111 G N -0.519 108.053 108.800 -0.381 0.000 2.132 111 G HA2 -0.252 3.708 3.960 0.000 0.000 0.234 111 G HA3 -0.252 3.708 3.960 0.000 0.000 0.234 111 G C 0.068 174.815 174.900 -0.254 0.000 0.989 111 G CA 0.105 45.064 45.100 -0.236 0.000 0.676 111 G HN 0.378 nan 8.290 nan 0.000 0.522 112 S N -0.338 115.172 115.700 -0.318 0.000 2.523 112 S HA 0.597 5.067 4.470 0.000 0.000 0.275 112 S C 0.450 174.810 174.600 -0.400 0.000 1.281 112 S CA -0.232 57.769 58.200 -0.331 0.000 1.050 112 S CB 2.058 65.079 63.200 -0.299 0.000 0.937 112 S HN 0.773 nan 8.310 nan 0.000 0.492 113 V N 4.798 124.356 119.914 -0.595 0.000 2.680 113 V HA 0.631 4.751 4.120 0.000 0.000 0.309 113 V C -0.106 175.490 176.094 -0.831 0.000 1.052 113 V CA -0.670 61.175 62.300 -0.758 0.000 0.908 113 V CB 1.819 32.998 31.823 -1.073 0.000 1.001 113 V HN 0.847 nan 8.190 nan 0.000 0.431 114 M N 4.096 123.379 119.600 -0.528 0.000 2.569 114 M HA 0.722 5.202 4.480 0.000 0.000 0.279 114 M C -2.523 173.764 176.300 -0.021 0.000 1.253 114 M CA -0.533 54.592 55.300 -0.291 0.000 0.867 114 M CB 2.827 35.325 32.600 -0.171 0.000 1.727 114 M HN 0.735 nan 8.290 nan 0.000 0.467 115 F N 3.971 123.857 119.950 -0.107 0.000 2.639 115 F HA 0.582 5.109 4.527 0.000 0.000 0.320 115 F C -2.197 173.607 175.800 0.006 0.000 1.128 115 F CA -0.762 57.228 58.000 -0.017 0.000 1.037 115 F CB 1.116 40.172 39.000 0.093 0.000 1.288 115 F HN 0.416 nan 8.300 nan 0.000 0.463 116 I N 7.173 127.536 120.570 -0.345 0.000 2.719 116 I HA 0.317 4.487 4.170 0.000 0.000 0.275 116 I C -2.713 173.164 176.117 -0.400 0.000 1.228 116 I CA -1.369 59.703 61.300 -0.379 0.000 1.035 116 I CB 1.206 39.087 38.000 -0.198 0.000 1.286 116 I HN 0.286 nan 8.210 nan 0.000 0.531 117 P HA 0.499 nan 4.420 nan 0.000 0.284 117 P C -0.312 176.912 177.300 -0.126 0.000 1.258 117 P CA -0.418 62.510 63.100 -0.287 0.000 0.824 117 P CB 1.314 32.849 31.700 -0.275 0.000 1.038 118 A N 2.348 125.134 122.820 -0.056 0.000 2.351 118 A HA 0.493 4.813 4.320 0.000 0.000 0.257 118 A C -0.213 177.338 177.584 -0.056 0.000 1.087 118 A CA -0.071 52.014 52.037 0.079 0.000 0.798 118 A CB 0.093 19.175 19.000 0.138 0.000 1.033 118 A HN 0.537 nan 8.150 nan 0.000 0.488 119 Q N 0.269 119.950 119.800 -0.198 0.000 2.353 119 Q HA 0.356 4.696 4.340 0.000 0.000 0.275 119 Q C -1.255 174.484 176.000 -0.436 0.000 1.029 119 Q CA -0.581 55.032 55.803 -0.317 0.000 0.848 119 Q CB 2.676 31.150 28.738 -0.440 0.000 1.390 119 Q HN 0.808 nan 8.270 nan 0.000 0.401 120 R N 1.730 122.096 120.500 -0.224 0.000 2.387 120 R HA 0.571 4.911 4.340 0.000 0.000 0.314 120 R C -1.291 174.981 176.300 -0.045 0.000 0.958 120 R CA -0.620 55.395 56.100 -0.141 0.000 0.846 120 R CB 0.881 31.145 30.300 -0.060 0.000 1.147 120 R HN 0.471 nan 8.270 nan 0.000 0.447 121 L N 2.290 123.547 121.223 0.057 0.000 2.346 121 L HA 0.498 4.839 4.340 0.000 0.000 0.274 121 L C -1.192 175.827 176.870 0.248 0.000 1.007 121 L CA -0.028 54.943 54.840 0.218 0.000 0.818 121 L CB 2.422 44.736 42.059 0.425 0.000 1.284 121 L HN 0.525 nan 8.230 nan 0.000 0.424 122 S N 4.855 120.686 115.700 0.218 0.000 2.596 122 S HA 0.734 5.204 4.470 0.000 0.000 0.318 122 S C -0.929 173.803 174.600 0.220 0.000 1.097 122 S CA -0.410 57.881 58.200 0.151 0.000 1.080 122 S CB 0.571 63.807 63.200 0.060 0.000 0.991 122 S HN 0.481 nan 8.310 nan 0.000 0.471 123 F N 0.047 120.017 119.950 0.034 0.000 2.664 123 F HA 0.761 5.288 4.527 0.000 0.000 0.329 123 F C -0.753 175.063 175.800 0.027 0.000 1.090 123 F CA -1.811 56.205 58.000 0.026 0.000 0.978 123 F CB 0.781 39.793 39.000 0.021 0.000 1.378 123 F HN 0.261 nan 8.300 nan 0.000 0.495 124 M N 2.356 121.988 119.600 0.052 0.000 2.188 124 M HA 0.429 4.909 4.480 0.000 0.000 0.354 124 M C -0.965 175.269 176.300 -0.110 0.000 1.342 124 M CA 0.025 55.295 55.300 -0.049 0.000 1.117 124 M CB 0.762 33.398 32.600 0.060 0.000 1.670 124 M HN 0.729 nan 8.290 nan 0.000 0.466 125 c N 3.442 121.925 118.600 -0.195 0.000 3.094 125 c HA 0.215 4.785 4.570 0.000 0.000 0.414 125 c C -1.275 172.768 174.090 -0.079 0.000 0.993 125 c CA -1.019 55.240 56.329 -0.116 0.000 1.217 125 c CB 1.346 43.742 42.510 -0.190 0.000 1.603 125 c HN 0.874 nan 8.230 nan 0.000 0.564 126 D N 6.588 126.970 120.400 -0.031 0.000 2.374 126 D HA 0.274 4.914 4.640 0.000 0.000 0.240 126 D C -1.150 175.127 176.300 -0.039 0.000 1.229 126 D CA -1.483 52.498 54.000 -0.031 0.000 0.895 126 D CB 1.358 42.145 40.800 -0.021 0.000 1.046 126 D HN 0.525 nan 8.370 nan 0.000 0.498 127 P HA 0.000 nan 4.420 nan 0.000 0.249 127 P C 0.001 177.253 177.300 -0.080 0.000 1.241 127 P CA -0.130 62.938 63.100 -0.054 0.000 0.781 127 P CB -0.110 31.590 31.700 -0.000 0.000 1.088 128 T N 1.059 115.578 114.554 -0.058 0.000 2.831 128 T HA 0.298 4.649 4.350 0.000 0.000 0.291 128 T C 1.436 176.092 174.700 -0.074 0.000 0.981 128 T CA 1.526 63.596 62.100 -0.051 0.000 1.174 128 T CB -0.289 68.559 68.868 -0.034 0.000 0.929 128 T HN 0.382 nan 8.240 nan 0.000 0.532 129 G N 2.262 111.024 108.800 -0.065 0.000 2.163 129 G HA2 -0.247 3.713 3.960 0.000 0.000 0.213 129 G HA3 -0.247 3.713 3.960 0.000 0.000 0.213 129 G C 0.946 175.786 174.900 -0.100 0.000 0.991 129 G CA 0.068 45.124 45.100 -0.072 0.000 0.653 129 G HN 0.688 nan 8.290 nan 0.000 0.518 130 V N 1.523 121.371 119.914 -0.109 0.000 2.667 130 V HA 0.035 4.155 4.120 0.000 0.000 0.252 130 V C 1.967 178.066 176.094 0.008 0.000 1.065 130 V CA 2.549 64.782 62.300 -0.112 0.000 1.083 130 V CB -0.103 31.670 31.823 -0.083 0.000 0.692 130 V HN 0.575 nan 8.190 nan 0.000 0.468 131 D N -0.085 120.325 120.400 0.016 0.000 2.352 131 D HA 0.097 4.737 4.640 0.000 0.000 0.236 131 D C 0.715 177.021 176.300 0.010 0.000 1.148 131 D CA 0.429 54.447 54.000 0.031 0.000 0.844 131 D CB 0.198 41.017 40.800 0.031 0.000 0.933 131 D HN 0.443 nan 8.370 nan 0.000 0.507 132 S N -0.621 115.076 115.700 -0.006 0.000 2.648 132 S HA 0.196 4.666 4.470 0.000 0.000 0.305 132 S C 0.839 175.432 174.600 -0.010 0.000 1.094 132 S CA -0.655 57.537 58.200 -0.013 0.000 0.983 132 S CB 2.409 65.592 63.200 -0.028 0.000 1.101 132 S HN 0.022 nan 8.310 nan 0.000 0.514 133 E N 0.606 120.800 120.200 -0.009 0.000 2.152 133 E HA -0.118 4.232 4.350 0.000 0.000 0.192 133 E C 1.070 177.662 176.600 -0.013 0.000 0.983 133 E CA 1.149 57.545 56.400 -0.005 0.000 0.818 133 E CB 0.008 29.706 29.700 -0.004 0.000 0.758 133 E HN 0.732 nan 8.360 nan 0.000 0.467 134 E N -0.459 119.728 120.200 -0.023 0.000 2.208 134 E HA 0.054 4.404 4.350 0.000 0.000 0.193 134 E C 0.959 177.528 176.600 -0.051 0.000 0.988 134 E CA 0.676 57.057 56.400 -0.031 0.000 0.828 134 E CB 0.081 29.762 29.700 -0.032 0.000 0.763 134 E HN 0.407 nan 8.360 nan 0.000 0.478 135 G N -0.394 108.364 108.800 -0.069 0.000 2.499 135 G HA2 -0.225 3.735 3.960 0.000 0.000 0.232 135 G HA3 -0.225 3.735 3.960 0.000 0.000 0.232 135 G C -0.670 174.108 174.900 -0.203 0.000 1.251 135 G CA -0.389 44.633 45.100 -0.130 0.000 0.917 135 G HN 0.538 nan 8.290 nan 0.000 0.580 136 V N -0.639 119.072 119.914 -0.337 0.000 3.077 136 V HA 0.726 4.846 4.120 0.000 0.000 0.299 136 V C -0.564 175.319 176.094 -0.351 0.000 1.276 136 V CA 0.436 62.516 62.300 -0.367 0.000 0.993 136 V CB 2.170 33.703 31.823 -0.484 0.000 1.076 136 V HN 1.587 nan 8.190 nan 0.000 0.434 137 T N 4.621 119.084 114.554 -0.152 0.000 2.779 137 T HA 0.544 4.894 4.350 0.000 0.000 0.280 137 T C -0.662 174.091 174.700 0.087 0.000 0.987 137 T CA -0.230 61.864 62.100 -0.012 0.000 0.966 137 T CB 0.887 69.756 68.868 0.001 0.000 0.933 137 T HN 0.799 nan 8.240 nan 0.000 0.442 138 c N 3.111 121.853 118.600 0.238 0.000 2.382 138 c HA 0.950 5.520 4.570 0.000 0.000 0.327 138 c C 0.518 174.745 174.090 0.228 0.000 1.250 138 c CA -0.573 55.954 56.329 0.330 0.000 1.707 138 c CB 0.287 43.149 42.510 0.586 0.000 2.272 138 c HN 1.058 nan 8.230 nan 0.000 0.506 139 A N 2.124 125.072 122.820 0.213 0.000 2.454 139 A HA 0.920 5.240 4.320 0.000 0.000 0.302 139 A C -1.363 176.222 177.584 0.002 0.000 1.079 139 A CA -0.515 51.556 52.037 0.057 0.000 0.731 139 A CB 1.621 20.650 19.000 0.048 0.000 1.299 139 A HN 1.097 nan 8.150 nan 0.000 0.413 140 V N 1.762 121.584 119.914 -0.153 0.000 2.737 140 V HA 0.400 4.520 4.120 0.000 0.000 0.298 140 V C -1.145 174.863 176.094 -0.142 0.000 1.163 140 V CA -0.639 61.533 62.300 -0.213 0.000 0.925 140 V CB 1.868 33.341 31.823 -0.583 0.000 1.037 140 V HN 0.918 nan 8.190 nan 0.000 0.433 141 K N 5.889 126.222 120.400 -0.111 0.000 2.276 141 K HA 0.515 4.836 4.320 0.000 0.000 0.285 141 K C -1.108 175.251 176.600 -0.402 0.000 1.062 141 K CA 0.037 56.254 56.287 -0.116 0.000 0.918 141 K CB 0.973 33.485 32.500 0.019 0.000 1.055 141 K HN 0.522 nan 8.250 nan 0.000 0.477 142 F N 0.980 120.743 119.950 -0.311 0.000 2.422 142 F HA 0.592 5.119 4.527 0.000 0.000 0.333 142 F C 0.955 176.500 175.800 -0.425 0.000 1.095 142 F CA 0.064 57.872 58.000 -0.319 0.000 1.038 142 F CB 2.124 41.117 39.000 -0.012 0.000 1.156 142 F HN 0.597 nan 8.300 nan 0.000 0.483 143 G N 0.650 109.247 108.800 -0.339 0.000 2.489 143 G HA2 0.338 4.298 3.960 0.000 0.000 0.291 143 G HA3 0.338 4.298 3.960 0.000 0.000 0.291 143 G C -1.540 173.473 174.900 0.188 0.000 1.487 143 G CA -0.927 44.120 45.100 -0.089 0.000 0.795 143 G HN 0.614 nan 8.290 nan 0.000 0.513 144 S N -0.346 115.534 115.700 0.299 0.000 2.558 144 S HA 0.061 4.531 4.470 0.000 0.000 0.288 144 S C 1.016 175.891 174.600 0.457 0.000 1.318 144 S CA 0.069 58.498 58.200 0.382 0.000 1.056 144 S CB 0.240 63.687 63.200 0.411 0.000 0.853 144 S HN 0.593 nan 8.310 nan 0.000 0.505 145 W N 4.260 125.705 121.300 0.242 0.000 2.476 145 W HA 0.014 4.674 4.660 0.000 0.000 0.281 145 W C 1.346 177.897 176.519 0.053 0.000 1.230 145 W CA 1.398 58.845 57.345 0.170 0.000 1.287 145 W CB 0.034 29.555 29.460 0.103 0.000 1.108 145 W HN 0.734 nan 8.180 nan 0.000 0.567 146 V N -3.444 116.531 119.914 0.102 0.000 3.612 146 V HA 0.247 4.367 4.120 0.000 0.000 0.268 146 V C -0.311 175.676 176.094 -0.179 0.000 1.365 146 V CA -0.076 62.141 62.300 -0.139 0.000 1.044 146 V CB -0.775 30.883 31.823 -0.276 0.000 0.820 146 V HN -0.092 nan 8.190 nan 0.000 0.444 147 Y N 2.631 123.037 120.300 0.178 0.000 2.361 147 Y HA 0.726 5.276 4.550 0.000 0.000 0.332 147 Y C 0.983 176.974 175.900 0.151 0.000 1.101 147 Y CA -0.202 57.994 58.100 0.159 0.000 1.137 147 Y CB 1.571 40.127 38.460 0.160 0.000 1.207 147 Y HN 0.276 nan 8.280 nan 0.000 0.463 148 S N 0.099 115.938 115.700 0.231 0.000 2.693 148 S HA 0.387 4.857 4.470 0.000 0.000 0.276 148 S C 1.431 175.990 174.600 -0.068 0.000 1.192 148 S CA -0.356 57.790 58.200 -0.090 0.000 0.994 148 S CB 1.245 64.095 63.200 -0.582 0.000 1.012 148 S HN 0.961 nan 8.310 nan 0.000 0.550 149 G N -0.005 108.651 108.800 -0.240 0.000 2.568 149 G HA2 -0.154 3.806 3.960 0.000 0.000 0.220 149 G HA3 -0.154 3.806 3.960 0.000 0.000 0.220 149 G C 0.639 175.552 174.900 0.022 0.000 1.104 149 G CA 0.531 45.547 45.100 -0.140 0.000 0.738 149 G HN 0.615 nan 8.290 nan 0.000 0.574 150 F N 0.248 120.145 119.950 -0.088 0.000 2.416 150 F HA 0.211 4.738 4.527 0.000 0.000 0.296 150 F C 2.459 178.251 175.800 -0.014 0.000 1.099 150 F CA 0.529 58.502 58.000 -0.046 0.000 1.427 150 F CB 0.049 39.019 39.000 -0.050 0.000 1.079 150 F HN 0.281 nan 8.300 nan 0.000 0.536 151 E N -0.904 119.417 120.200 0.202 0.000 2.290 151 E HA 0.246 4.596 4.350 0.000 0.000 0.199 151 E C 0.173 176.760 176.600 -0.022 0.000 0.912 151 E CA 0.329 56.781 56.400 0.086 0.000 0.924 151 E CB 1.008 30.820 29.700 0.188 0.000 0.901 151 E HN 0.080 nan 8.360 nan 0.000 0.487 152 I N 1.470 122.065 120.570 0.042 0.000 2.447 152 I HA 0.163 4.333 4.170 0.000 0.000 0.287 152 I C -1.086 175.070 176.117 0.064 0.000 1.023 152 I CA -0.644 60.675 61.300 0.031 0.000 1.083 152 I CB 1.909 39.940 38.000 0.051 0.000 1.245 152 I HN -0.120 nan 8.210 nan 0.000 0.434 153 D N 7.162 127.596 120.400 0.057 0.000 2.638 153 D HA 0.170 4.811 4.640 0.000 0.000 0.245 153 D C -0.378 175.957 176.300 0.057 0.000 1.176 153 D CA -0.582 53.450 54.000 0.053 0.000 0.996 153 D CB 0.350 41.181 40.800 0.052 0.000 1.012 153 D HN 0.182 nan 8.370 nan 0.000 0.515 154 L N 2.641 123.902 121.223 0.064 0.000 2.601 154 L HA 0.074 4.414 4.340 0.000 0.000 0.277 154 L C 0.109 177.007 176.870 0.047 0.000 1.219 154 L CA 1.048 55.927 54.840 0.066 0.000 0.915 154 L CB -0.066 42.039 42.059 0.077 0.000 1.160 154 L HN 0.213 nan 8.230 nan 0.000 0.494 155 K N 2.144 122.570 120.400 0.042 0.000 2.430 155 K HA 0.787 5.107 4.320 0.000 0.000 0.268 155 K C -0.877 175.732 176.600 0.014 0.000 1.043 155 K CA -0.699 55.605 56.287 0.028 0.000 0.899 155 K CB 2.133 34.651 32.500 0.029 0.000 1.472 155 K HN 0.643 nan 8.250 nan 0.000 0.451 156 T N -2.915 111.644 114.554 0.008 0.000 2.883 156 T HA 0.323 4.673 4.350 0.000 0.000 0.301 156 T C -0.432 174.267 174.700 -0.002 0.000 1.158 156 T CA -0.760 61.338 62.100 -0.004 0.000 1.007 156 T CB 1.512 70.381 68.868 0.001 0.000 1.186 156 T HN 0.382 nan 8.240 nan 0.000 0.499 157 D N 0.267 120.662 120.400 -0.008 0.000 2.346 157 D HA 0.198 4.838 4.640 0.000 0.000 0.206 157 D C 0.593 176.891 176.300 -0.002 0.000 1.001 157 D CA 0.762 54.759 54.000 -0.005 0.000 0.871 157 D CB 0.844 41.639 40.800 -0.010 0.000 0.943 157 D HN 0.679 nan 8.370 nan 0.000 0.518 158 T N -0.597 113.956 114.554 -0.001 0.000 2.889 158 T HA 0.156 4.506 4.350 0.000 0.000 0.315 158 T C -0.972 173.731 174.700 0.005 0.000 1.291 158 T CA -0.666 61.434 62.100 0.002 0.000 1.028 158 T CB 1.748 70.617 68.868 0.001 0.000 1.235 158 T HN -0.337 nan 8.240 nan 0.000 0.491 159 D N 1.724 122.126 120.400 0.004 0.000 2.349 159 D HA 0.112 4.752 4.640 0.000 0.000 0.214 159 D C 0.103 176.403 176.300 -0.001 0.000 1.063 159 D CA 0.225 54.228 54.000 0.004 0.000 0.847 159 D CB 0.575 41.377 40.800 0.002 0.000 0.933 159 D HN 0.366 nan 8.370 nan 0.000 0.513 160 Q N 0.914 120.713 119.800 -0.001 0.000 2.290 160 Q HA 0.287 4.627 4.340 0.000 0.000 0.259 160 Q C -0.222 175.777 176.000 -0.001 0.000 0.941 160 Q CA -0.567 55.232 55.803 -0.006 0.000 0.912 160 Q CB 2.896 31.631 28.738 -0.005 0.000 1.244 160 Q HN -0.097 nan 8.270 nan 0.000 0.441 161 V N 3.193 123.099 119.914 -0.012 0.000 2.470 161 V HA -0.036 4.084 4.120 0.000 0.000 0.276 161 V C 0.566 176.661 176.094 0.002 0.000 1.040 161 V CA -0.269 62.028 62.300 -0.005 0.000 1.008 161 V CB 0.899 32.694 31.823 -0.046 0.000 0.990 161 V HN 0.632 nan 8.190 nan 0.000 0.477 162 D N 5.394 125.808 120.400 0.024 0.000 2.356 162 D HA 0.020 4.660 4.640 0.000 0.000 0.272 162 D C 0.515 176.835 176.300 0.034 0.000 1.337 162 D CA 0.299 54.316 54.000 0.029 0.000 0.970 162 D CB 0.574 41.398 40.800 0.040 0.000 1.092 162 D HN 0.504 nan 8.370 nan 0.000 0.516 163 L N 3.131 124.369 121.223 0.025 0.000 2.872 163 L HA 0.032 4.372 4.340 0.000 0.000 0.245 163 L C 2.182 179.098 176.870 0.076 0.000 1.211 163 L CA -0.224 54.642 54.840 0.043 0.000 1.013 163 L CB -0.001 42.037 42.059 -0.034 0.000 1.326 163 L HN 0.268 nan 8.230 nan 0.000 0.525 164 S N -0.728 115.010 115.700 0.062 0.000 2.453 164 S HA -0.110 4.360 4.470 0.000 0.000 0.231 164 S C 1.529 176.176 174.600 0.079 0.000 1.005 164 S CA 0.919 59.157 58.200 0.063 0.000 0.949 164 S CB -0.101 63.129 63.200 0.051 0.000 0.774 164 S HN 0.471 nan 8.310 nan 0.000 0.510 165 S N -0.352 115.398 115.700 0.083 0.000 2.624 165 S HA 0.335 4.806 4.470 0.000 0.000 0.246 165 S C -0.319 174.337 174.600 0.093 0.000 1.072 165 S CA -0.891 57.354 58.200 0.074 0.000 1.045 165 S CB -0.770 62.457 63.200 0.044 0.000 0.851 165 S HN 0.470 nan 8.310 nan 0.000 0.480 166 Y N 2.727 123.038 120.300 0.017 0.000 2.497 166 Y HA 0.286 4.836 4.550 0.000 0.000 0.334 166 Y C 0.220 176.175 175.900 0.091 0.000 1.199 166 Y CA -0.948 57.176 58.100 0.040 0.000 1.425 166 Y CB 0.236 38.713 38.460 0.028 0.000 1.291 166 Y HN 0.463 nan 8.280 nan 0.000 0.562 167 Y N 6.271 126.245 120.300 -0.544 0.000 2.770 167 Y HA 0.168 4.718 4.550 0.000 0.000 0.342 167 Y C 1.037 176.840 175.900 -0.162 0.000 1.221 167 Y CA -0.284 57.622 58.100 -0.323 0.000 1.560 167 Y CB 0.248 38.499 38.460 -0.348 0.000 1.213 167 Y HN 0.783 nan 8.280 nan 0.000 0.525 168 A N 3.603 126.221 122.820 -0.336 0.000 2.131 168 A HA -0.125 4.195 4.320 0.000 0.000 0.220 168 A C 1.865 179.159 177.584 -0.482 0.000 1.158 168 A CA 1.826 53.690 52.037 -0.288 0.000 0.665 168 A CB -0.338 18.577 19.000 -0.142 0.000 0.795 168 A HN 0.655 nan 8.150 nan 0.000 0.460 169 S N -0.518 114.517 115.700 -1.109 0.000 2.593 169 S HA 0.187 4.657 4.470 0.000 0.000 0.236 169 S C 0.647 174.886 174.600 -0.602 0.000 0.991 169 S CA 0.145 57.873 58.200 -0.787 0.000 0.963 169 S CB -0.074 62.775 63.200 -0.584 0.000 0.865 169 S HN 0.562 nan 8.310 nan 0.000 0.488 170 S N 2.082 117.447 115.700 -0.559 0.000 2.561 170 S HA 0.015 4.485 4.470 0.000 0.000 0.294 170 S C 1.466 176.040 174.600 -0.045 0.000 1.294 170 S CA -0.088 58.073 58.200 -0.065 0.000 1.055 170 S CB 0.406 63.594 63.200 -0.021 0.000 0.819 170 S HN 0.208 nan 8.310 nan 0.000 0.503 171 K N 2.661 122.991 120.400 -0.118 0.000 2.152 171 K HA -0.083 4.237 4.320 0.000 0.000 0.206 171 K C -0.116 176.200 176.600 -0.473 0.000 1.048 171 K CA 1.382 57.426 56.287 -0.406 0.000 0.933 171 K CB -0.243 31.782 32.500 -0.790 0.000 0.721 171 K HN 0.698 nan 8.250 nan 0.000 0.447 172 Y N 0.254 120.675 120.300 0.201 0.000 2.487 172 Y HA 0.312 4.862 4.550 0.000 0.000 0.337 172 Y C 0.224 176.266 175.900 0.236 0.000 1.076 172 Y CA -1.314 56.932 58.100 0.244 0.000 1.115 172 Y CB 1.174 39.822 38.460 0.313 0.000 1.235 172 Y HN -0.112 nan 8.280 nan 0.000 0.468 173 E N 2.261 122.654 120.200 0.322 0.000 2.175 173 E HA 0.378 4.728 4.350 0.000 0.000 0.278 173 E C -1.191 175.476 176.600 0.111 0.000 0.969 173 E CA -0.699 55.798 56.400 0.161 0.000 0.796 173 E CB 0.765 30.530 29.700 0.107 0.000 1.104 173 E HN 0.474 nan 8.360 nan 0.000 0.395 174 I N 7.170 127.690 120.570 -0.084 0.000 2.278 174 I HA 0.018 4.188 4.170 0.000 0.000 0.296 174 I C 1.186 177.278 176.117 -0.041 0.000 1.121 174 I CA 0.176 61.403 61.300 -0.121 0.000 1.267 174 I CB 0.202 37.973 38.000 -0.382 0.000 1.447 174 I HN 0.794 nan 8.210 nan 0.000 0.509 175 L N 4.223 125.463 121.223 0.027 0.000 2.265 175 L HA -0.094 4.246 4.340 0.000 0.000 0.215 175 L C 0.663 177.530 176.870 -0.006 0.000 1.117 175 L CA 0.708 55.554 54.840 0.012 0.000 0.782 175 L CB -0.464 41.606 42.059 0.018 0.000 0.914 175 L HN 0.835 nan 8.230 nan 0.000 0.441 176 S N -1.928 113.767 115.700 -0.009 0.000 2.715 176 S HA 0.630 5.100 4.470 0.000 0.000 0.290 176 S C -1.130 173.454 174.600 -0.026 0.000 1.008 176 S CA -0.540 57.646 58.200 -0.023 0.000 0.850 176 S CB 1.170 64.363 63.200 -0.012 0.000 1.059 176 S HN 0.133 nan 8.310 nan 0.000 0.455 177 A N 1.937 124.727 122.820 -0.049 0.000 2.402 177 A HA 0.915 5.235 4.320 0.000 0.000 0.291 177 A C -0.067 177.481 177.584 -0.061 0.000 1.051 177 A CA -0.213 51.785 52.037 -0.065 0.000 0.716 177 A CB 1.250 20.190 19.000 -0.100 0.000 1.223 177 A HN 1.896 nan 8.150 nan 0.000 0.425 178 T N -0.282 114.234 114.554 -0.063 0.000 2.926 178 T HA 0.734 5.084 4.350 0.000 0.000 0.289 178 T C -0.617 174.038 174.700 -0.075 0.000 1.054 178 T CA -0.695 61.374 62.100 -0.051 0.000 1.015 178 T CB 1.599 70.450 68.868 -0.029 0.000 1.167 178 T HN 0.839 nan 8.240 nan 0.000 0.526 179 Q N 0.166 119.944 119.800 -0.038 0.000 3.255 179 Q HA 0.422 4.762 4.340 0.000 0.000 0.231 179 Q C -1.365 174.640 176.000 0.007 0.000 0.935 179 Q CA -0.759 55.033 55.803 -0.019 0.000 0.714 179 Q CB 0.633 29.407 28.738 0.060 0.000 1.345 179 Q HN 0.548 nan 8.270 nan 0.000 0.463 180 T N 2.165 116.719 114.554 -0.001 0.000 2.733 180 T HA 0.260 4.611 4.350 0.000 0.000 0.294 180 T C -0.257 174.454 174.700 0.018 0.000 0.956 180 T CA -0.559 61.546 62.100 0.008 0.000 0.987 180 T CB 0.893 69.763 68.868 0.003 0.000 0.920 180 T HN 0.438 nan 8.240 nan 0.000 0.470 181 R N 3.151 123.663 120.500 0.021 0.000 2.489 181 R HA 0.154 4.494 4.340 0.000 0.000 0.287 181 R C -0.650 175.658 176.300 0.014 0.000 1.053 181 R CA 0.036 56.149 56.100 0.022 0.000 1.036 181 R CB 0.385 30.696 30.300 0.019 0.000 0.966 181 R HN 0.555 nan 8.270 nan 0.000 0.432 182 Q N 2.552 122.360 119.800 0.013 0.000 2.340 182 Q HA 0.355 4.695 4.340 0.000 0.000 0.268 182 Q C -1.261 174.723 176.000 -0.027 0.000 1.031 182 Q CA -0.641 55.161 55.803 -0.001 0.000 0.804 182 Q CB 2.812 31.555 28.738 0.009 0.000 1.286 182 Q HN 0.421 nan 8.270 nan 0.000 0.448 183 V N 3.551 123.430 119.914 -0.058 0.000 2.481 183 V HA 0.390 4.510 4.120 0.000 0.000 0.286 183 V C -0.509 175.456 176.094 -0.215 0.000 1.042 183 V CA -0.673 61.540 62.300 -0.144 0.000 0.928 183 V CB 1.550 33.284 31.823 -0.148 0.000 0.986 183 V HN 0.660 nan 8.190 nan 0.000 0.462 184 Q N 3.368 122.961 119.800 -0.346 0.000 2.330 184 Q HA 0.503 4.844 4.340 0.000 0.000 0.269 184 Q C -1.287 174.286 176.000 -0.712 0.000 1.022 184 Q CA -0.519 55.008 55.803 -0.460 0.000 0.796 184 Q CB 2.367 30.814 28.738 -0.485 0.000 1.271 184 Q HN 0.806 nan 8.270 nan 0.000 0.450 185 H N 1.380 120.217 119.070 -0.388 0.000 2.511 185 H HA 0.414 4.970 4.556 0.000 0.000 0.328 185 H C -0.958 174.197 175.328 -0.287 0.000 1.044 185 H CA -0.314 55.554 56.048 -0.300 0.000 1.212 185 H CB 0.825 30.502 29.762 -0.142 0.000 1.428 185 H HN 0.409 nan 8.280 nan 0.000 0.483 186 Y N 0.478 120.866 120.300 0.146 0.000 2.387 186 Y HA 0.150 4.700 4.550 0.000 0.000 0.330 186 Y C 1.508 177.458 175.900 0.082 0.000 1.133 186 Y CA -0.851 57.304 58.100 0.092 0.000 1.152 186 Y CB 1.574 40.072 38.460 0.063 0.000 1.215 186 Y HN 0.662 nan 8.280 nan 0.000 0.466 187 S N 0.079 115.916 115.700 0.229 0.000 2.382 187 S HA -0.209 4.261 4.470 0.000 0.000 0.228 187 S C 2.003 176.670 174.600 0.113 0.000 1.027 187 S CA 1.457 59.735 58.200 0.130 0.000 0.991 187 S CB -0.634 62.622 63.200 0.094 0.000 0.823 187 S HN 0.939 nan 8.310 nan 0.000 0.469 188 C N 0.744 120.117 119.300 0.121 0.000 2.440 188 C HA 0.163 4.623 4.460 0.000 0.000 0.278 188 C C 1.155 176.213 174.990 0.112 0.000 1.295 188 C CA -1.296 57.775 59.018 0.088 0.000 1.738 188 C CB -1.659 26.115 27.740 0.057 0.000 1.987 188 C HN 0.497 nan 8.230 nan 0.000 0.492 189 C N 1.684 121.086 119.300 0.170 0.000 2.441 189 C HA 0.502 4.963 4.460 0.000 0.000 0.318 189 C C -0.892 174.194 174.990 0.160 0.000 1.222 189 C CA -0.738 58.389 59.018 0.182 0.000 1.474 189 C CB 1.411 29.312 27.740 0.268 0.000 2.125 189 C HN 0.399 nan 8.230 nan 0.000 0.479 190 P HA -0.055 nan 4.420 nan 0.000 0.224 190 P C 0.327 177.666 177.300 0.065 0.000 1.157 190 P CA 1.198 64.375 63.100 0.129 0.000 0.799 190 P CB 0.127 31.921 31.700 0.157 0.000 0.809 191 E N 2.484 122.664 120.200 -0.033 0.000 2.338 191 E HA 0.201 4.551 4.350 0.000 0.000 0.272 191 E C -2.502 173.684 176.600 -0.691 0.000 1.029 191 E CA -2.275 53.805 56.400 -0.534 0.000 0.872 191 E CB 0.221 29.732 29.700 -0.315 0.000 1.015 191 E HN 0.179 nan 8.360 nan 0.000 0.417 192 P HA 0.274 nan 4.420 nan 0.000 0.287 192 P C -1.384 175.370 177.300 -0.910 0.000 1.270 192 P CA -0.606 62.002 63.100 -0.821 0.000 0.844 192 P CB 0.398 31.630 31.700 -0.780 0.000 1.068 193 Y N 0.781 120.856 120.300 -0.375 0.000 2.341 193 Y HA 0.468 5.018 4.550 0.000 0.000 0.338 193 Y C 0.532 176.331 175.900 -0.168 0.000 0.965 193 Y CA -0.667 57.320 58.100 -0.188 0.000 1.108 193 Y CB 1.447 39.871 38.460 -0.060 0.000 1.180 193 Y HN 0.101 nan 8.280 nan 0.000 0.458 194 I N 3.596 124.186 120.570 0.034 0.000 2.460 194 I HA 0.445 4.615 4.170 0.000 0.000 0.298 194 I C -1.046 175.126 176.117 0.092 0.000 0.989 194 I CA -0.760 60.552 61.300 0.020 0.000 1.173 194 I CB 1.830 39.829 38.000 -0.002 0.000 1.338 194 I HN 0.630 nan 8.210 nan 0.000 0.456 195 D N 4.010 124.449 120.400 0.066 0.000 2.859 195 D HA 0.456 5.096 4.640 0.000 0.000 0.223 195 D C -1.309 175.024 176.300 0.056 0.000 1.218 195 D CA -0.535 53.506 54.000 0.070 0.000 0.850 195 D CB 2.028 42.884 40.800 0.092 0.000 1.656 195 D HN 0.145 nan 8.370 nan 0.000 0.484 196 V N 2.003 121.962 119.914 0.075 0.000 2.407 196 V HA 0.435 4.555 4.120 0.000 0.000 0.278 196 V C -0.156 175.987 176.094 0.083 0.000 1.037 196 V CA -0.724 61.628 62.300 0.087 0.000 0.900 196 V CB 1.012 32.912 31.823 0.129 0.000 0.983 196 V HN 0.663 nan 8.190 nan 0.000 0.459 197 N N 4.271 122.993 118.700 0.037 0.000 2.419 197 N HA 0.357 5.097 4.740 0.000 0.000 0.277 197 N C -1.030 174.449 175.510 -0.051 0.000 1.006 197 N CA -0.514 52.539 53.050 0.006 0.000 0.923 197 N CB 1.575 40.067 38.487 0.008 0.000 1.140 197 N HN 0.542 nan 8.380 nan 0.000 0.488 198 L N 5.325 126.477 121.223 -0.118 0.000 2.287 198 L HA 0.468 4.808 4.340 0.000 0.000 0.280 198 L C -1.317 175.442 176.870 -0.186 0.000 1.055 198 L CA -0.577 54.109 54.840 -0.256 0.000 0.863 198 L CB 0.615 42.357 42.059 -0.529 0.000 1.245 198 L HN 0.285 nan 8.230 nan 0.000 0.432 199 V N 5.970 125.816 119.914 -0.112 0.000 2.350 199 V HA 0.417 4.537 4.120 0.000 0.000 0.276 199 V C -0.120 175.957 176.094 -0.029 0.000 1.028 199 V CA -0.571 61.703 62.300 -0.044 0.000 0.860 199 V CB 1.478 33.292 31.823 -0.015 0.000 0.990 199 V HN 0.433 nan 8.190 nan 0.000 0.453 200 V N 5.394 125.326 119.914 0.030 0.000 2.384 200 V HA 0.438 4.558 4.120 0.000 0.000 0.287 200 V C 0.038 176.273 176.094 0.234 0.000 1.020 200 V CA -0.854 61.495 62.300 0.081 0.000 0.850 200 V CB 1.644 33.485 31.823 0.029 0.000 0.987 200 V HN 0.829 nan 8.190 nan 0.000 0.436 201 K N 5.602 126.103 120.400 0.169 0.000 2.265 201 K HA 0.695 5.015 4.320 0.000 0.000 0.267 201 K C -1.249 175.483 176.600 0.221 0.000 0.994 201 K CA -0.392 55.978 56.287 0.137 0.000 0.860 201 K CB 1.014 33.536 32.500 0.038 0.000 1.099 201 K HN 0.615 nan 8.250 nan 0.000 0.448 202 F N 1.332 121.267 119.950 -0.025 0.000 2.711 202 F HA 0.636 5.163 4.527 0.000 0.000 0.313 202 F C -1.322 174.497 175.800 0.033 0.000 1.141 202 F CA -1.213 56.784 58.000 -0.006 0.000 0.941 202 F CB 1.012 39.991 39.000 -0.033 0.000 1.349 202 F HN 0.566 nan 8.300 nan 0.000 0.464 203 R N -0.090 120.536 120.500 0.210 0.000 2.733 203 R HA 0.496 4.836 4.340 0.000 0.000 0.272 203 R C -1.704 174.828 176.300 0.385 0.000 1.029 203 R CA -1.048 55.142 56.100 0.151 0.000 0.888 203 R CB 1.540 31.869 30.300 0.049 0.000 1.251 203 R HN 0.753 nan 8.270 nan 0.000 0.464 204 E N 1.243 121.627 120.200 0.307 0.000 2.415 204 E HA 0.061 4.411 4.350 0.000 0.000 0.262 204 E C -0.259 176.401 176.600 0.100 0.000 1.038 204 E CA -0.092 56.424 56.400 0.193 0.000 0.921 204 E CB 0.964 30.723 29.700 0.099 0.000 0.950 204 E HN 0.264 nan 8.360 nan 0.000 0.438 205 R N 0.000 120.519 120.500 0.032 0.000 2.786 205 R HA 0.000 4.340 4.340 0.000 0.000 0.208 205 R CA 0.000 56.115 56.100 0.024 0.000 0.921 205 R CB 0.000 30.307 30.300 0.012 0.000 0.687 205 R HN 0.000 nan 8.270 nan 0.000 0.535