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 2wnc_1_B DATA FIRST_RESID -4 DATA SEQUENCE DDDKLHSQAN LMRLKSDLFN RSPMYPGPTK DDPLTVTLGF TLQDIVKADS DATA SEQUENCE STNEVDLVYY EQQRWKLNSL MWDPNEYGNI TDFRTSAADI WTPDITAYSS DATA SEQUENCE TRPVQVLSPQ IAVVTHDGSV MFIPAQRLSF McDPTGVDSE EGATcAVKFG DATA SEQUENCE SWVYSGFEID LKTDTDQVDL SSYYASSKYE ILSATQTRQV QHYSCCPEPY DATA SEQUENCE IDVNLVVKFR ERR 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 -4 D HA 0.000 nan 4.640 nan 0.000 0.175 -4 D C 0.000 176.296 176.300 -0.007 0.000 2.045 -4 D CA 0.000 54.001 54.000 0.001 0.000 0.868 -4 D CB 0.000 40.796 40.800 -0.006 0.000 0.688 -3 D N 1.348 121.746 120.400 -0.003 0.000 2.178 -3 D HA -0.119 4.521 4.640 -0.000 0.000 0.201 -3 D C 1.272 177.592 176.300 0.033 0.000 0.980 -3 D CA 0.897 54.882 54.000 -0.025 0.000 0.842 -3 D CB 0.250 41.053 40.800 0.005 0.000 0.948 -3 D HN 0.321 nan 8.370 nan 0.000 0.472 -2 D N 0.611 121.065 120.400 0.090 0.000 2.117 -2 D HA -0.109 4.531 4.640 -0.000 0.000 0.197 -2 D C 1.975 178.328 176.300 0.088 0.000 0.987 -2 D CA 0.748 54.823 54.000 0.125 0.000 0.829 -2 D CB 0.174 41.020 40.800 0.076 0.000 0.961 -2 D HN 0.243 nan 8.370 nan 0.000 0.460 -1 K N 0.327 120.752 120.400 0.041 0.000 2.057 -1 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 -1 K C 2.157 178.762 176.600 0.008 0.000 1.049 -1 K CA 0.375 56.676 56.287 0.024 0.000 0.931 -1 K CB -0.136 32.370 32.500 0.010 0.000 0.714 -1 K HN 0.016 nan 8.250 nan 0.000 0.440 0 L N 1.039 122.246 121.223 -0.028 0.000 2.046 0 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 0 L C 2.276 179.095 176.870 -0.084 0.000 1.077 0 L CA 1.837 56.627 54.840 -0.083 0.000 0.747 0 L CB -0.511 41.457 42.059 -0.153 0.000 0.896 0 L HN 0.277 nan 8.230 nan 0.000 0.432 1 H N -1.178 117.887 119.070 -0.009 0.000 2.353 1 H HA -0.090 4.466 4.556 -0.000 0.000 0.300 1 H C 2.491 177.814 175.328 -0.008 0.000 1.090 1 H CA 1.614 57.656 56.048 -0.010 0.000 1.327 1 H CB -0.380 29.377 29.762 -0.008 0.000 1.383 1 H HN 0.530 nan 8.280 nan 0.000 0.508 2 S N 0.437 116.209 115.700 0.120 0.000 2.399 2 S HA -0.161 4.309 4.470 -0.000 0.000 0.231 2 S C 1.973 176.592 174.600 0.032 0.000 1.022 2 S CA 1.101 59.341 58.200 0.067 0.000 0.983 2 S CB -0.125 63.106 63.200 0.052 0.000 0.803 2 S HN 0.451 nan 8.310 nan 0.000 0.480 3 Q N 0.936 120.745 119.800 0.016 0.000 2.083 3 Q HA 0.180 4.520 4.340 -0.000 0.000 0.198 3 Q C 2.665 178.651 176.000 -0.024 0.000 0.969 3 Q CA 1.247 57.043 55.803 -0.013 0.000 0.838 3 Q CB -0.497 28.229 28.738 -0.020 0.000 0.900 3 Q HN 0.755 nan 8.270 nan 0.000 0.436 4 A N 1.426 124.241 122.820 -0.008 0.000 1.933 4 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 4 A C 1.731 179.316 177.584 0.002 0.000 1.175 4 A CA 1.522 53.556 52.037 -0.006 0.000 0.628 4 A CB -0.469 18.539 19.000 0.012 0.000 0.814 4 A HN 0.272 nan 8.150 nan 0.000 0.444 5 N N -0.199 118.517 118.700 0.028 0.000 2.084 5 N HA -0.137 4.603 4.740 -0.000 0.000 0.190 5 N C 1.572 177.065 175.510 -0.030 0.000 1.030 5 N CA 1.493 54.569 53.050 0.043 0.000 0.849 5 N CB -0.557 37.969 38.487 0.065 0.000 1.012 5 N HN 0.412 nan 8.380 nan 0.000 0.423 6 L N 1.009 122.177 121.223 -0.091 0.000 2.027 6 L HA 0.049 4.389 4.340 -0.000 0.000 0.206 6 L C 2.060 178.758 176.870 -0.287 0.000 1.074 6 L CA 1.439 56.144 54.840 -0.226 0.000 0.745 6 L CB -0.604 41.358 42.059 -0.162 0.000 0.898 6 L HN 0.138 nan 8.230 nan 0.000 0.433 7 M N -1.048 118.449 119.600 -0.171 0.000 2.159 7 M HA -0.217 4.263 4.480 -0.000 0.000 0.263 7 M C 2.433 178.634 176.300 -0.165 0.000 1.063 7 M CA 1.732 56.940 55.300 -0.155 0.000 1.110 7 M CB -0.500 32.049 32.600 -0.085 0.000 1.374 7 M HN 0.286 nan 8.290 nan 0.000 0.411 8 R N 0.781 121.211 120.500 -0.117 0.000 2.073 8 R HA -0.150 4.190 4.340 -0.000 0.000 0.229 8 R C 2.162 178.372 176.300 -0.150 0.000 1.120 8 R CA 1.076 57.136 56.100 -0.066 0.000 0.967 8 R CB -0.243 30.078 30.300 0.036 0.000 0.862 8 R HN 0.249 nan 8.270 nan 0.000 0.436 9 L N 1.487 122.502 121.223 -0.346 0.000 2.017 9 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 9 L C 1.776 178.136 176.870 -0.850 0.000 1.073 9 L CA 1.934 56.259 54.840 -0.859 0.000 0.745 9 L CB -0.359 40.929 42.059 -1.285 0.000 0.894 9 L HN 0.072 nan 8.230 nan 0.000 0.432 10 K N -0.991 118.904 120.400 -0.842 0.000 2.026 10 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 10 K C 2.336 178.596 176.600 -0.565 0.000 1.048 10 K CA 1.488 57.222 56.287 -0.922 0.000 0.929 10 K CB -0.465 31.675 32.500 -0.599 0.000 0.713 10 K HN 0.396 nan 8.250 nan 0.000 0.439 11 S N 1.196 116.718 115.700 -0.297 0.000 2.383 11 S HA -0.195 4.275 4.470 -0.000 0.000 0.229 11 S C 1.396 175.919 174.600 -0.127 0.000 1.030 11 S CA 1.820 59.941 58.200 -0.132 0.000 1.002 11 S CB -0.250 62.901 63.200 -0.082 0.000 0.829 11 S HN 0.200 nan 8.310 nan 0.000 0.467 12 D N 0.749 121.036 120.400 -0.188 0.000 2.162 12 D HA 0.068 4.708 4.640 -0.000 0.000 0.203 12 D C 1.904 178.121 176.300 -0.138 0.000 0.967 12 D CA 0.719 54.651 54.000 -0.112 0.000 0.840 12 D CB -0.251 40.519 40.800 -0.049 0.000 0.972 12 D HN 0.388 nan 8.370 nan 0.000 0.482 13 L N -0.652 120.372 121.223 -0.331 0.000 2.131 13 L HA -0.059 4.281 4.340 -0.000 0.000 0.206 13 L C 1.799 178.648 176.870 -0.036 0.000 1.087 13 L CA 0.718 55.385 54.840 -0.288 0.000 0.767 13 L CB -0.088 41.602 42.059 -0.613 0.000 0.917 13 L HN -0.019 nan 8.230 nan 0.000 0.441 14 F N -1.015 118.935 119.950 -0.001 0.000 2.419 14 F HA 0.086 4.613 4.527 -0.000 0.000 0.283 14 F C 2.203 178.018 175.800 0.025 0.000 1.044 14 F CA 0.366 58.382 58.000 0.027 0.000 1.376 14 F CB -0.714 38.294 39.000 0.013 0.000 1.131 14 F HN 0.007 nan 8.300 nan 0.000 0.585 15 N N 0.091 118.905 118.700 0.190 0.000 2.353 15 N HA 0.006 4.746 4.740 -0.000 0.000 0.185 15 N C 0.874 176.429 175.510 0.074 0.000 1.098 15 N CA 0.180 53.299 53.050 0.114 0.000 0.872 15 N CB 0.312 38.847 38.487 0.081 0.000 0.970 15 N HN 0.069 nan 8.380 nan 0.000 0.467 16 R N -0.029 120.509 120.500 0.064 0.000 2.552 16 R HA 0.313 4.653 4.340 -0.000 0.000 0.314 16 R C -0.762 175.577 176.300 0.065 0.000 1.041 16 R CA -0.012 56.119 56.100 0.051 0.000 1.076 16 R CB 0.634 30.953 30.300 0.032 0.000 1.290 16 R HN -0.139 nan 8.270 nan 0.000 0.563 17 S N -0.379 115.375 115.700 0.089 0.000 2.565 17 S HA 0.421 4.891 4.470 -0.000 0.000 0.274 17 S C -2.797 171.872 174.600 0.115 0.000 1.144 17 S CA -1.167 57.091 58.200 0.097 0.000 0.849 17 S CB 1.342 64.606 63.200 0.106 0.000 1.103 17 S HN -0.085 nan 8.310 nan 0.000 0.455 18 P HA 0.346 nan 4.420 nan 0.000 0.276 18 P C -0.339 177.042 177.300 0.135 0.000 1.244 18 P CA -0.636 62.525 63.100 0.101 0.000 0.801 18 P CB 0.373 32.117 31.700 0.074 0.000 1.006 19 M N 1.664 121.348 119.600 0.139 0.000 2.245 19 M HA 0.002 4.482 4.480 -0.000 0.000 0.312 19 M C -0.082 176.340 176.300 0.203 0.000 1.070 19 M CA -0.141 55.273 55.300 0.191 0.000 1.162 19 M CB 0.058 32.763 32.600 0.175 0.000 1.448 19 M HN 0.359 nan 8.290 nan 0.000 0.446 20 Y N 5.933 126.298 120.300 0.109 0.000 2.620 20 Y HA 0.154 4.704 4.550 -0.000 0.000 0.330 20 Y C -1.778 174.089 175.900 -0.055 0.000 1.186 20 Y CA -1.626 56.475 58.100 0.002 0.000 1.467 20 Y CB 0.269 38.709 38.460 -0.034 0.000 1.262 20 Y HN 0.434 nan 8.280 nan 0.000 0.550 21 P HA 0.203 nan 4.420 nan 0.000 0.255 21 P C 0.218 177.126 177.300 -0.654 0.000 1.301 21 P CA 1.031 63.891 63.100 -0.399 0.000 0.817 21 P CB -0.210 31.345 31.700 -0.241 0.000 1.259 22 G N 1.364 109.183 108.800 -1.635 0.000 2.795 22 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.664 22 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.664 22 G C -3.109 171.142 174.900 -1.082 0.000 1.381 22 G CA -0.793 43.386 45.100 -1.534 0.000 0.853 22 G HN 0.110 nan 8.290 nan 0.000 0.545 23 P HA 0.491 nan 4.420 nan 0.000 0.276 23 P C 0.269 177.481 177.300 -0.147 0.000 1.244 23 P CA 0.463 63.357 63.100 -0.343 0.000 0.801 23 P CB 1.407 32.889 31.700 -0.363 0.000 1.006 24 T N -2.889 111.627 114.554 -0.063 0.000 2.864 24 T HA 0.355 4.704 4.350 -0.000 0.000 0.289 24 T C 1.266 175.982 174.700 0.026 0.000 1.082 24 T CA -0.815 61.292 62.100 0.013 0.000 1.009 24 T CB 1.414 70.279 68.868 -0.005 0.000 1.234 24 T HN 0.426 nan 8.240 nan 0.000 0.526 25 K N 0.205 120.629 120.400 0.040 0.000 2.103 25 K HA -0.169 4.151 4.320 -0.000 0.000 0.207 25 K C 0.945 177.542 176.600 -0.005 0.000 1.048 25 K CA 1.888 58.189 56.287 0.023 0.000 0.930 25 K CB -0.404 32.084 32.500 -0.020 0.000 0.716 25 K HN 0.467 nan 8.250 nan 0.000 0.444 26 D N 0.776 121.171 120.400 -0.009 0.000 2.234 26 D HA -0.068 4.572 4.640 -0.000 0.000 0.205 26 D C -0.049 176.250 176.300 -0.002 0.000 0.962 26 D CA 1.044 55.037 54.000 -0.011 0.000 0.855 26 D CB 0.057 40.849 40.800 -0.012 0.000 0.951 26 D HN 0.323 nan 8.370 nan 0.000 0.500 27 D N 0.393 120.793 120.400 0.001 0.000 2.613 27 D HA 0.158 4.798 4.640 -0.000 0.000 0.312 27 D C -2.617 173.684 176.300 0.002 0.000 1.202 27 D CA -1.981 52.023 54.000 0.008 0.000 0.825 27 D CB 1.171 41.983 40.800 0.021 0.000 1.113 27 D HN -0.094 nan 8.370 nan 0.000 0.502 28 P HA 0.247 nan 4.420 nan 0.000 0.274 28 P C -0.817 176.480 177.300 -0.006 0.000 1.237 28 P CA -0.746 62.355 63.100 0.002 0.000 0.793 28 P CB 1.396 33.117 31.700 0.035 0.000 0.977 29 L N 1.149 122.359 121.223 -0.023 0.000 2.362 29 L HA 0.515 4.855 4.340 -0.000 0.000 0.271 29 L C -0.487 176.403 176.870 0.034 0.000 1.002 29 L CA -0.099 54.738 54.840 -0.004 0.000 0.818 29 L CB 1.895 43.919 42.059 -0.058 0.000 1.298 29 L HN 0.284 nan 8.230 nan 0.000 0.420 30 T N 3.654 118.249 114.554 0.069 0.000 2.770 30 T HA 0.598 4.948 4.350 -0.000 0.000 0.283 30 T C -0.734 174.050 174.700 0.141 0.000 0.988 30 T CA -0.370 61.781 62.100 0.085 0.000 0.957 30 T CB 1.265 70.172 68.868 0.065 0.000 0.930 30 T HN 0.315 nan 8.240 nan 0.000 0.443 31 V N 4.087 124.084 119.914 0.139 0.000 2.370 31 V HA 0.351 4.471 4.120 -0.000 0.000 0.283 31 V C 0.515 176.688 176.094 0.132 0.000 1.023 31 V CA -0.777 61.637 62.300 0.191 0.000 0.857 31 V CB 1.551 33.471 31.823 0.162 0.000 0.985 31 V HN 0.945 nan 8.190 nan 0.000 0.443 32 T N 7.066 121.697 114.554 0.129 0.000 2.794 32 T HA 0.549 4.899 4.350 -0.000 0.000 0.296 32 T C -0.259 174.455 174.700 0.023 0.000 0.949 32 T CA -0.047 62.089 62.100 0.060 0.000 1.101 32 T CB 0.438 69.329 68.868 0.038 0.000 0.905 32 T HN 0.338 nan 8.240 nan 0.000 0.516 33 L N 2.613 123.811 121.223 -0.040 0.000 2.365 33 L HA 0.795 5.135 4.340 -0.000 0.000 0.273 33 L C 0.399 177.102 176.870 -0.279 0.000 1.000 33 L CA -0.675 54.055 54.840 -0.183 0.000 0.819 33 L CB 1.986 43.952 42.059 -0.154 0.000 1.284 33 L HN 0.819 nan 8.230 nan 0.000 0.418 34 G N 2.022 110.522 108.800 -0.499 0.000 2.746 34 G HA2 0.656 4.616 3.960 -0.000 0.000 0.297 34 G HA3 0.656 4.616 3.960 -0.000 0.000 0.297 34 G C -1.822 172.672 174.900 -0.677 0.000 1.426 34 G CA -0.327 44.527 45.100 -0.409 0.000 0.989 34 G HN 0.232 nan 8.290 nan 0.000 0.520 35 F N 0.397 120.292 119.950 -0.091 0.000 2.495 35 F HA 0.614 5.141 4.527 -0.000 0.000 0.327 35 F C 0.447 176.203 175.800 -0.073 0.000 1.103 35 F CA -0.700 57.241 58.000 -0.097 0.000 0.949 35 F CB 3.052 41.920 39.000 -0.219 0.000 1.142 35 F HN 0.241 nan 8.300 nan 0.000 0.457 36 T N 4.472 119.075 114.554 0.080 0.000 2.893 36 T HA 0.315 4.665 4.350 -0.000 0.000 0.324 36 T C -0.811 173.816 174.700 -0.122 0.000 1.082 36 T CA -0.404 61.626 62.100 -0.117 0.000 0.983 36 T CB 0.602 69.234 68.868 -0.394 0.000 1.005 36 T HN 0.307 nan 8.240 nan 0.000 0.475 37 L N 3.900 125.128 121.223 0.008 0.000 2.361 37 L HA 0.306 4.646 4.340 -0.000 0.000 0.278 37 L C 1.183 178.144 176.870 0.152 0.000 1.113 37 L CA 0.604 55.513 54.840 0.115 0.000 0.849 37 L CB 0.640 42.779 42.059 0.133 0.000 1.155 37 L HN 0.654 nan 8.230 nan 0.000 0.452 38 Q N 1.732 121.572 119.800 0.068 0.000 2.304 38 Q HA 0.138 4.478 4.340 -0.000 0.000 0.204 38 Q C -0.460 175.395 176.000 -0.240 0.000 0.936 38 Q CA 0.524 56.294 55.803 -0.054 0.000 0.878 38 Q CB 0.743 29.439 28.738 -0.070 0.000 0.983 38 Q HN 0.709 nan 8.270 nan 0.000 0.516 39 D N -1.018 119.325 120.400 -0.094 0.000 2.836 39 D HA 0.268 4.908 4.640 -0.000 0.000 0.215 39 D C -1.564 174.814 176.300 0.129 0.000 1.255 39 D CA -0.372 53.537 54.000 -0.151 0.000 0.822 39 D CB 1.465 42.209 40.800 -0.094 0.000 1.656 39 D HN -0.033 nan 8.370 nan 0.000 0.511 40 I N 3.826 124.542 120.570 0.245 0.000 2.301 40 I HA 0.139 4.309 4.170 -0.000 0.000 0.292 40 I C 1.398 177.640 176.117 0.207 0.000 1.046 40 I CA -0.465 60.909 61.300 0.123 0.000 1.282 40 I CB 1.471 39.420 38.000 -0.085 0.000 1.409 40 I HN 0.276 nan 8.210 nan 0.000 0.484 41 V N 5.266 125.258 119.914 0.130 0.000 2.535 41 V HA 0.013 4.133 4.120 -0.000 0.000 0.246 41 V C 0.757 176.976 176.094 0.209 0.000 1.045 41 V CA 1.180 63.571 62.300 0.151 0.000 1.058 41 V CB -0.354 31.518 31.823 0.082 0.000 0.689 41 V HN 0.700 nan 8.190 nan 0.000 0.461 42 K N -0.362 120.115 120.400 0.128 0.000 2.542 42 K HA 0.656 4.976 4.320 -0.000 0.000 0.259 42 K C -1.783 174.799 176.600 -0.031 0.000 0.932 42 K CA -0.271 56.090 56.287 0.122 0.000 0.820 42 K CB 2.222 34.764 32.500 0.071 0.000 1.345 42 K HN 0.102 nan 8.250 nan 0.000 0.432 43 A N 3.206 126.030 122.820 0.006 0.000 2.466 43 A HA 0.293 4.613 4.320 -0.000 0.000 0.291 43 A C -1.545 176.050 177.584 0.019 0.000 1.234 43 A CA -0.602 51.393 52.037 -0.071 0.000 0.752 43 A CB 0.969 19.873 19.000 -0.161 0.000 1.153 43 A HN 0.644 nan 8.150 nan 0.000 0.458 44 D N 2.596 122.984 120.400 -0.019 0.000 2.412 44 D HA 0.270 4.910 4.640 -0.000 0.000 0.224 44 D C 1.229 177.521 176.300 -0.013 0.000 1.093 44 D CA 0.372 54.371 54.000 -0.002 0.000 0.850 44 D CB 1.297 42.089 40.800 -0.014 0.000 1.046 44 D HN 0.417 nan 8.370 nan 0.000 0.507 45 S N 1.346 117.049 115.700 0.005 0.000 2.562 45 S HA -0.106 4.364 4.470 -0.000 0.000 0.221 45 S C 1.723 176.320 174.600 -0.005 0.000 0.975 45 S CA 0.566 58.764 58.200 -0.002 0.000 0.918 45 S CB -0.089 63.117 63.200 0.009 0.000 0.772 45 S HN 0.346 nan 8.310 nan 0.000 0.531 46 S N 1.756 117.455 115.700 -0.002 0.000 2.461 46 S HA -0.041 4.429 4.470 -0.000 0.000 0.228 46 S C 1.689 176.283 174.600 -0.009 0.000 1.005 46 S CA 0.977 59.175 58.200 -0.003 0.000 0.942 46 S CB -0.760 62.441 63.200 0.002 0.000 0.776 46 S HN 0.748 nan 8.310 nan 0.000 0.514 47 T N -2.583 111.962 114.554 -0.016 0.000 3.004 47 T HA 0.284 4.634 4.350 -0.000 0.000 0.266 47 T C 0.066 174.745 174.700 -0.035 0.000 0.986 47 T CA -0.156 61.930 62.100 -0.022 0.000 0.902 47 T CB -0.415 68.440 68.868 -0.022 0.000 1.118 47 T HN 0.217 nan 8.240 nan 0.000 0.522 48 N N 2.312 120.986 118.700 -0.044 0.000 2.696 48 N HA -0.128 4.612 4.740 -0.000 0.000 0.256 48 N C -1.004 174.440 175.510 -0.110 0.000 1.031 48 N CA 0.868 53.879 53.050 -0.066 0.000 0.730 48 N CB -1.294 37.164 38.487 -0.048 0.000 0.894 48 N HN 0.768 nan 8.380 nan 0.000 0.544 49 E N -0.684 119.439 120.200 -0.129 0.000 2.248 49 E HA 0.637 4.987 4.350 -0.000 0.000 0.267 49 E C -0.529 175.923 176.600 -0.247 0.000 0.877 49 E CA -0.877 55.408 56.400 -0.192 0.000 0.759 49 E CB 2.308 31.942 29.700 -0.110 0.000 1.182 49 E HN -0.036 nan 8.360 nan 0.000 0.418 50 V N 2.228 121.873 119.914 -0.448 0.000 2.715 50 V HA 0.316 4.436 4.120 -0.000 0.000 0.310 50 V C -0.969 174.967 176.094 -0.264 0.000 1.054 50 V CA -0.888 61.169 62.300 -0.404 0.000 0.928 50 V CB 2.119 33.608 31.823 -0.555 0.000 1.007 50 V HN 0.638 nan 8.190 nan 0.000 0.437 51 D N 3.946 124.285 120.400 -0.103 0.000 2.344 51 D HA 0.618 5.258 4.640 -0.000 0.000 0.239 51 D C -0.652 175.696 176.300 0.080 0.000 1.064 51 D CA -0.039 53.981 54.000 0.033 0.000 0.829 51 D CB 1.610 42.430 40.800 0.033 0.000 1.129 51 D HN 0.285 nan 8.370 nan 0.000 0.506 52 L N 1.182 122.522 121.223 0.196 0.000 2.334 52 L HA 0.637 4.977 4.340 -0.000 0.000 0.276 52 L C -0.365 176.675 176.870 0.284 0.000 1.014 52 L CA -1.274 53.701 54.840 0.224 0.000 0.815 52 L CB 1.968 44.180 42.059 0.255 0.000 1.268 52 L HN -0.034 nan 8.230 nan 0.000 0.428 53 V N 2.905 122.951 119.914 0.219 0.000 2.417 53 V HA 0.545 4.665 4.120 -0.000 0.000 0.291 53 V C -0.897 175.326 176.094 0.214 0.000 1.024 53 V CA -0.468 61.923 62.300 0.151 0.000 0.861 53 V CB 1.206 33.055 31.823 0.043 0.000 0.985 53 V HN 0.712 nan 8.190 nan 0.000 0.436 54 Y N 2.998 123.326 120.300 0.047 0.000 2.656 54 Y HA 0.723 5.273 4.550 -0.000 0.000 0.334 54 Y C -1.601 174.378 175.900 0.131 0.000 1.179 54 Y CA -1.885 56.217 58.100 0.003 0.000 1.050 54 Y CB 1.174 39.650 38.460 0.027 0.000 1.308 54 Y HN 0.510 nan 8.280 nan 0.000 0.456 55 Y N 0.660 120.991 120.300 0.051 0.000 2.334 55 Y HA 0.450 5.000 4.550 -0.000 0.000 0.328 55 Y C -0.025 175.918 175.900 0.071 0.000 1.130 55 Y CA -1.140 56.916 58.100 -0.073 0.000 1.163 55 Y CB 1.796 40.209 38.460 -0.078 0.000 1.207 55 Y HN 0.642 nan 8.280 nan 0.000 0.471 56 E N 2.987 123.234 120.200 0.079 0.000 2.101 56 E HA 0.176 4.526 4.350 -0.000 0.000 0.260 56 E C -1.337 175.136 176.600 -0.212 0.000 0.897 56 E CA -0.694 55.647 56.400 -0.098 0.000 0.744 56 E CB 0.686 30.385 29.700 -0.001 0.000 1.140 56 E HN 0.639 nan 8.360 nan 0.000 0.419 57 Q N 2.815 122.468 119.800 -0.246 0.000 2.286 57 Q HA 0.123 4.463 4.340 -0.000 0.000 0.267 57 Q C -0.709 175.202 176.000 -0.148 0.000 1.028 57 Q CA 0.488 56.191 55.803 -0.168 0.000 0.901 57 Q CB 1.066 29.725 28.738 -0.131 0.000 1.183 57 Q HN 0.414 nan 8.270 nan 0.000 0.392 58 Q N 2.240 122.034 119.800 -0.009 0.000 2.340 58 Q HA 0.601 4.940 4.340 -0.000 0.000 0.268 58 Q C -0.952 175.186 176.000 0.230 0.000 1.031 58 Q CA -0.707 55.204 55.803 0.180 0.000 0.804 58 Q CB 2.718 31.693 28.738 0.395 0.000 1.286 58 Q HN 0.382 nan 8.270 nan 0.000 0.448 59 R N 2.311 122.967 120.500 0.259 0.000 2.564 59 R HA 0.563 4.903 4.340 -0.000 0.000 0.284 59 R C -1.973 174.516 176.300 0.315 0.000 1.031 59 R CA -0.418 55.743 56.100 0.102 0.000 0.904 59 R CB 1.378 31.669 30.300 -0.016 0.000 1.199 59 R HN 0.778 nan 8.270 nan 0.000 0.443 60 W N 2.335 123.655 121.300 0.034 0.000 3.003 60 W HA 0.581 5.241 4.660 -0.000 0.000 0.362 60 W C -1.840 174.671 176.519 -0.013 0.000 1.213 60 W CA -1.050 56.313 57.345 0.031 0.000 1.157 60 W CB 0.938 30.459 29.460 0.103 0.000 1.493 60 W HN 0.388 nan 8.180 nan 0.000 0.589 61 K N 1.723 122.197 120.400 0.124 0.000 2.507 61 K HA 0.613 4.933 4.320 -0.000 0.000 0.251 61 K C -1.988 174.615 176.600 0.005 0.000 0.943 61 K CA -0.602 55.662 56.287 -0.039 0.000 0.794 61 K CB 1.530 33.990 32.500 -0.067 0.000 1.188 61 K HN 0.752 nan 8.250 nan 0.000 0.428 62 L N 4.189 125.377 121.223 -0.058 0.000 2.356 62 L HA 0.333 4.673 4.340 -0.000 0.000 0.277 62 L C 0.673 177.491 176.870 -0.087 0.000 0.996 62 L CA -1.048 53.714 54.840 -0.130 0.000 0.822 62 L CB 1.659 43.569 42.059 -0.249 0.000 1.256 62 L HN 0.708 nan 8.230 nan 0.000 0.413 63 N N 0.707 119.364 118.700 -0.071 0.000 2.137 63 N HA -0.202 4.538 4.740 -0.000 0.000 0.190 63 N C 1.853 177.367 175.510 0.008 0.000 1.017 63 N CA 1.702 54.735 53.050 -0.028 0.000 0.859 63 N CB -0.095 38.384 38.487 -0.012 0.000 1.002 63 N HN 0.741 nan 8.380 nan 0.000 0.428 64 S N -0.275 115.428 115.700 0.004 0.000 2.474 64 S HA -0.014 4.455 4.470 -0.000 0.000 0.235 64 S C 1.447 176.112 174.600 0.108 0.000 0.997 64 S CA 0.575 58.812 58.200 0.062 0.000 0.949 64 S CB -0.318 62.929 63.200 0.078 0.000 0.766 64 S HN 0.289 nan 8.310 nan 0.000 0.517 65 L N 0.347 121.629 121.223 0.097 0.000 2.700 65 L HA 0.396 4.736 4.340 -0.000 0.000 0.234 65 L C 0.497 177.509 176.870 0.236 0.000 1.156 65 L CA -0.189 54.766 54.840 0.190 0.000 0.946 65 L CB -0.223 41.934 42.059 0.164 0.000 1.216 65 L HN 0.280 nan 8.230 nan 0.000 0.493 66 M N 0.342 120.022 119.600 0.133 0.000 2.250 66 M HA 0.252 4.732 4.480 -0.000 0.000 0.344 66 M C -0.713 175.745 176.300 0.263 0.000 1.150 66 M CA 0.049 55.385 55.300 0.060 0.000 1.147 66 M CB 0.940 33.538 32.600 -0.004 0.000 1.498 66 M HN 0.135 nan 8.290 nan 0.000 0.461 67 W N 1.150 122.493 121.300 0.072 0.000 3.074 67 W HA 0.493 5.153 4.660 -0.000 0.000 0.332 67 W C -1.941 174.679 176.519 0.168 0.000 1.253 67 W CA -1.054 56.355 57.345 0.108 0.000 1.180 67 W CB 0.467 29.931 29.460 0.008 0.000 1.445 67 W HN 0.432 nan 8.180 nan 0.000 0.573 68 D N 2.605 123.250 120.400 0.408 0.000 2.347 68 D HA 0.362 5.002 4.640 -0.000 0.000 0.235 68 D C -1.511 175.032 176.300 0.406 0.000 1.149 68 D CA -2.445 51.705 54.000 0.250 0.000 0.850 68 D CB 1.886 42.793 40.800 0.179 0.000 1.061 68 D HN 0.063 nan 8.370 nan 0.000 0.487 69 P HA -0.127 nan 4.420 nan 0.000 0.216 69 P C 0.819 178.252 177.300 0.221 0.000 1.150 69 P CA 0.791 64.062 63.100 0.285 0.000 0.843 69 P CB 0.271 31.941 31.700 -0.050 0.000 0.787 70 N N -0.350 118.412 118.700 0.105 0.000 2.348 70 N HA -0.149 4.591 4.740 -0.000 0.000 0.185 70 N C 1.276 176.794 175.510 0.014 0.000 1.019 70 N CA 1.043 54.120 53.050 0.045 0.000 0.880 70 N CB -0.552 37.942 38.487 0.013 0.000 0.965 70 N HN 0.393 nan 8.380 nan 0.000 0.437 71 E N -1.216 118.994 120.200 0.016 0.000 2.489 71 E HA 0.006 4.356 4.350 -0.000 0.000 0.193 71 E C -0.257 176.040 176.600 -0.505 0.000 1.057 71 E CA 0.260 56.521 56.400 -0.231 0.000 0.866 71 E CB 0.198 29.724 29.700 -0.290 0.000 0.916 71 E HN 0.445 nan 8.360 nan 0.000 0.500 72 Y N -0.359 119.967 120.300 0.042 0.000 2.658 72 Y HA 0.295 4.845 4.550 -0.000 0.000 0.273 72 Y C 0.810 176.716 175.900 0.010 0.000 0.992 72 Y CA -0.488 57.610 58.100 -0.005 0.000 1.105 72 Y CB 1.185 39.608 38.460 -0.063 0.000 1.188 72 Y HN 0.008 nan 8.280 nan 0.000 0.616 73 G N 1.964 110.811 108.800 0.079 0.000 2.323 73 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.292 73 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.292 73 G C 0.586 175.532 174.900 0.077 0.000 1.040 73 G CA 0.841 45.972 45.100 0.053 0.000 0.942 73 G HN 0.828 nan 8.290 nan 0.000 0.506 74 N N -1.845 116.912 118.700 0.096 0.000 2.725 74 N HA -0.202 4.538 4.740 -0.000 0.000 0.249 74 N C 0.475 176.060 175.510 0.126 0.000 1.103 74 N CA 0.843 53.944 53.050 0.085 0.000 0.707 74 N CB -0.804 37.704 38.487 0.036 0.000 1.043 74 N HN 0.708 nan 8.380 nan 0.000 0.553 75 I N 1.397 122.091 120.570 0.207 0.000 2.517 75 I HA -0.018 4.152 4.170 -0.000 0.000 0.285 75 I C 1.888 178.266 176.117 0.435 0.000 1.106 75 I CA 0.455 61.912 61.300 0.262 0.000 1.402 75 I CB 1.080 39.199 38.000 0.198 0.000 1.399 75 I HN 0.225 nan 8.210 nan 0.000 0.535 76 T N 0.188 114.935 114.554 0.322 0.000 2.990 76 T HA 0.152 4.501 4.350 -0.000 0.000 0.249 76 T C 0.106 175.057 174.700 0.418 0.000 1.039 76 T CA -0.126 62.121 62.100 0.245 0.000 1.036 76 T CB 0.106 69.004 68.868 0.050 0.000 0.994 76 T HN 0.660 nan 8.240 nan 0.000 0.489 77 D N 0.764 121.423 120.400 0.433 0.000 2.615 77 D HA 0.561 5.201 4.640 -0.000 0.000 0.267 77 D C -0.920 175.613 176.300 0.388 0.000 1.236 77 D CA -1.183 53.036 54.000 0.365 0.000 0.839 77 D CB 1.078 41.949 40.800 0.118 0.000 1.380 77 D HN 0.358 nan 8.370 nan 0.000 0.433 78 F N -2.738 117.321 119.950 0.181 0.000 2.693 78 F HA 0.758 5.285 4.527 -0.000 0.000 0.309 78 F C -1.159 174.686 175.800 0.074 0.000 1.129 78 F CA -1.214 56.834 58.000 0.080 0.000 0.948 78 F CB 1.226 40.222 39.000 -0.005 0.000 1.315 78 F HN 0.149 nan 8.300 nan 0.000 0.447 79 R N 0.969 121.627 120.500 0.262 0.000 2.368 79 R HA 0.762 5.102 4.340 -0.000 0.000 0.302 79 R C -0.702 175.773 176.300 0.291 0.000 1.002 79 R CA -0.394 55.806 56.100 0.167 0.000 0.929 79 R CB 1.677 32.046 30.300 0.115 0.000 1.073 79 R HN 0.914 nan 8.270 nan 0.000 0.464 80 T N 0.200 114.884 114.554 0.216 0.000 2.853 80 T HA 0.266 4.615 4.350 -0.000 0.000 0.311 80 T C -0.968 173.787 174.700 0.092 0.000 1.307 80 T CA -0.607 61.630 62.100 0.228 0.000 1.019 80 T CB 1.240 70.379 68.868 0.451 0.000 1.264 80 T HN 0.510 nan 8.240 nan 0.000 0.497 81 S N 1.820 117.547 115.700 0.045 0.000 2.546 81 S HA 0.313 4.783 4.470 -0.000 0.000 0.290 81 S C 1.708 176.262 174.600 -0.077 0.000 1.290 81 S CA 0.266 58.459 58.200 -0.012 0.000 1.069 81 S CB 0.209 63.394 63.200 -0.026 0.000 0.846 81 S HN 0.931 nan 8.310 nan 0.000 0.495 82 A N 4.856 127.603 122.820 -0.122 0.000 2.076 82 A HA 0.064 4.384 4.320 -0.000 0.000 0.220 82 A C 2.313 179.774 177.584 -0.206 0.000 1.160 82 A CA 1.769 53.645 52.037 -0.268 0.000 0.653 82 A CB -1.153 17.548 19.000 -0.498 0.000 0.801 82 A HN 1.301 nan 8.150 nan 0.000 0.455 83 A N -0.230 122.505 122.820 -0.141 0.000 2.066 83 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 83 A C 1.516 179.009 177.584 -0.152 0.000 1.157 83 A CA 1.516 53.481 52.037 -0.121 0.000 0.670 83 A CB -0.333 18.618 19.000 -0.082 0.000 0.804 83 A HN 0.419 nan 8.150 nan 0.000 0.453 84 D N -0.276 119.992 120.400 -0.220 0.000 2.348 84 D HA 0.098 4.738 4.640 -0.000 0.000 0.216 84 D C 0.791 176.809 176.300 -0.470 0.000 0.970 84 D CA 0.844 54.587 54.000 -0.429 0.000 0.889 84 D CB -0.059 40.363 40.800 -0.630 0.000 0.912 84 D HN 0.731 nan 8.370 nan 0.000 0.524 85 I N -4.856 115.593 120.570 -0.201 0.000 3.042 85 I HA 0.490 4.660 4.170 -0.000 0.000 0.310 85 I C -0.737 175.459 176.117 0.132 0.000 1.117 85 I CA -1.569 59.738 61.300 0.012 0.000 1.003 85 I CB 1.711 39.784 38.000 0.122 0.000 1.228 85 I HN -0.242 nan 8.210 nan 0.000 0.443 86 W N 3.756 125.128 121.300 0.121 0.000 2.190 86 W HA 0.552 5.212 4.660 -0.000 0.000 0.330 86 W C -0.393 176.162 176.519 0.059 0.000 1.299 86 W CA 0.650 58.067 57.345 0.120 0.000 1.215 86 W CB 0.951 30.585 29.460 0.290 0.000 1.147 86 W HN 0.783 nan 8.180 nan 0.000 0.563 87 T N 4.516 118.453 114.554 -1.028 0.000 2.906 87 T HA 0.570 4.920 4.350 -0.000 0.000 0.295 87 T C -2.678 170.899 174.700 -1.871 0.000 1.061 87 T CA -2.150 59.243 62.100 -1.178 0.000 1.000 87 T CB 1.694 70.203 68.868 -0.598 0.000 1.103 87 T HN 0.341 nan 8.240 nan 0.000 0.486 88 P HA 0.234 nan 4.420 nan 0.000 0.279 88 P C -0.294 176.777 177.300 -0.383 0.000 1.239 88 P CA -0.229 62.310 63.100 -0.935 0.000 0.789 88 P CB 0.632 32.018 31.700 -0.524 0.000 0.933 89 D N 3.061 123.392 120.400 -0.116 0.000 3.032 89 D HA 0.027 4.667 4.640 -0.000 0.000 0.241 89 D C 0.120 176.517 176.300 0.161 0.000 1.196 89 D CA -0.230 53.801 54.000 0.052 0.000 0.927 89 D CB -0.474 40.432 40.800 0.177 0.000 1.129 89 D HN 0.079 nan 8.370 nan 0.000 0.458 90 I N 1.368 122.012 120.570 0.123 0.000 2.533 90 I HA 0.090 4.260 4.170 -0.000 0.000 0.284 90 I C 0.518 176.779 176.117 0.240 0.000 1.109 90 I CA 0.232 61.652 61.300 0.201 0.000 1.412 90 I CB 0.416 38.519 38.000 0.172 0.000 1.396 90 I HN 0.024 nan 8.210 nan 0.000 0.543 91 T N 5.272 119.994 114.554 0.279 0.000 2.886 91 T HA 0.571 4.921 4.350 -0.000 0.000 0.292 91 T C 0.027 174.792 174.700 0.109 0.000 1.012 91 T CA -0.612 61.626 62.100 0.231 0.000 0.982 91 T CB 1.895 70.920 68.868 0.262 0.000 1.018 91 T HN 0.680 nan 8.240 nan 0.000 0.451 92 A N 2.003 124.816 122.820 -0.010 0.000 2.492 92 A HA 0.366 4.686 4.320 -0.000 0.000 0.254 92 A C 0.307 177.856 177.584 -0.058 0.000 1.091 92 A CA -0.002 51.784 52.037 -0.419 0.000 0.768 92 A CB -0.148 18.630 19.000 -0.371 0.000 1.028 92 A HN 0.885 nan 8.150 nan 0.000 0.498 93 Y N 1.551 121.731 120.300 -0.201 0.000 2.544 93 Y HA 0.027 4.577 4.550 -0.000 0.000 0.286 93 Y C 1.816 177.711 175.900 -0.009 0.000 1.141 93 Y CA 0.774 58.877 58.100 0.006 0.000 1.299 93 Y CB -0.070 38.427 38.460 0.061 0.000 1.030 93 Y HN 0.740 nan 8.280 nan 0.000 0.543 94 S N -1.568 114.173 115.700 0.068 0.000 2.902 94 S HA 0.204 4.674 4.470 -0.000 0.000 0.250 94 S C 0.235 174.890 174.600 0.091 0.000 1.046 94 S CA -0.495 57.754 58.200 0.082 0.000 1.069 94 S CB -0.544 62.718 63.200 0.104 0.000 0.967 94 S HN 0.151 nan 8.310 nan 0.000 0.530 95 S N 1.481 117.209 115.700 0.046 0.000 2.579 95 S HA 0.337 4.807 4.470 -0.000 0.000 0.275 95 S C 1.020 175.647 174.600 0.044 0.000 1.345 95 S CA 0.374 58.613 58.200 0.066 0.000 1.031 95 S CB 0.879 64.098 63.200 0.030 0.000 0.892 95 S HN 0.622 nan 8.310 nan 0.000 0.529 96 T N -0.644 113.938 114.554 0.046 0.000 3.010 96 T HA 0.402 4.752 4.350 -0.000 0.000 0.257 96 T C 0.386 175.091 174.700 0.010 0.000 1.020 96 T CA -0.489 61.622 62.100 0.019 0.000 0.938 96 T CB -0.127 68.746 68.868 0.008 0.000 1.049 96 T HN 0.697 nan 8.240 nan 0.000 0.522 97 R N 0.886 121.398 120.500 0.019 0.000 2.739 97 R HA 0.563 4.903 4.340 -0.000 0.000 0.271 97 R C -3.176 173.132 176.300 0.013 0.000 1.010 97 R CA -2.046 54.062 56.100 0.012 0.000 0.897 97 R CB 1.140 31.452 30.300 0.019 0.000 1.236 97 R HN 0.028 nan 8.270 nan 0.000 0.466 98 P HA 0.012 nan 4.420 nan 0.000 0.265 98 P C -0.482 176.832 177.300 0.024 0.000 1.193 98 P CA -0.286 62.814 63.100 0.000 0.000 0.765 98 P CB 0.446 32.141 31.700 -0.010 0.000 0.823 99 V N 3.949 123.885 119.914 0.038 0.000 2.673 99 V HA -0.059 4.061 4.120 -0.000 0.000 0.303 99 V C 0.748 176.860 176.094 0.029 0.000 1.046 99 V CA 0.570 62.905 62.300 0.059 0.000 1.126 99 V CB -0.176 31.699 31.823 0.088 0.000 0.934 99 V HN 0.510 nan 8.190 nan 0.000 0.487 100 Q N 2.928 122.741 119.800 0.021 0.000 2.333 100 Q HA 0.491 4.831 4.340 -0.000 0.000 0.265 100 Q C -1.010 174.978 176.000 -0.020 0.000 0.989 100 Q CA -0.561 55.243 55.803 0.002 0.000 0.842 100 Q CB 2.204 30.944 28.738 0.004 0.000 1.262 100 Q HN 0.611 nan 8.270 nan 0.000 0.451 101 V N 4.825 124.727 119.914 -0.021 0.000 2.465 101 V HA 0.162 4.282 4.120 -0.000 0.000 0.279 101 V C 0.720 176.789 176.094 -0.042 0.000 1.045 101 V CA 0.040 62.316 62.300 -0.038 0.000 0.938 101 V CB 1.174 32.989 31.823 -0.013 0.000 0.986 101 V HN 0.812 nan 8.190 nan 0.000 0.467 102 L N 3.282 124.466 121.223 -0.065 0.000 2.672 102 L HA 0.238 4.578 4.340 -0.000 0.000 0.236 102 L C 0.883 177.713 176.870 -0.066 0.000 1.092 102 L CA 0.234 55.038 54.840 -0.059 0.000 0.887 102 L CB 0.611 42.632 42.059 -0.063 0.000 1.168 102 L HN 0.767 nan 8.230 nan 0.000 0.502 103 S N -1.192 114.459 115.700 -0.082 0.000 2.638 103 S HA 0.679 5.148 4.470 -0.000 0.000 0.302 103 S C -2.743 171.830 174.600 -0.045 0.000 1.096 103 S CA -1.509 56.639 58.200 -0.087 0.000 0.953 103 S CB 1.447 64.554 63.200 -0.154 0.000 1.107 103 S HN -0.226 nan 8.310 nan 0.000 0.503 104 P HA 0.164 nan 4.420 nan 0.000 0.266 104 P C -0.751 176.597 177.300 0.079 0.000 1.195 104 P CA -0.047 63.063 63.100 0.017 0.000 0.768 104 P CB 0.201 31.908 31.700 0.011 0.000 0.838 105 Q N 2.717 122.587 119.800 0.117 0.000 3.006 105 Q HA 0.334 4.674 4.340 -0.000 0.000 0.260 105 Q C -0.206 175.900 176.000 0.177 0.000 1.356 105 Q CA 0.273 56.218 55.803 0.236 0.000 1.070 105 Q CB -0.329 28.501 28.738 0.152 0.000 1.507 105 Q HN 0.480 nan 8.270 nan 0.000 0.568 106 I N 0.300 121.010 120.570 0.233 0.000 2.582 106 I HA 0.650 4.820 4.170 -0.000 0.000 0.292 106 I C -0.450 175.793 176.117 0.210 0.000 1.066 106 I CA -1.068 60.316 61.300 0.139 0.000 1.053 106 I CB 2.150 40.202 38.000 0.086 0.000 1.241 106 I HN 0.209 nan 8.210 nan 0.000 0.421 107 A N 5.281 128.166 122.820 0.108 0.000 2.354 107 A HA 0.869 5.189 4.320 -0.000 0.000 0.321 107 A C -0.919 176.661 177.584 -0.007 0.000 1.125 107 A CA -0.592 51.499 52.037 0.090 0.000 0.799 107 A CB 1.686 20.667 19.000 -0.031 0.000 1.293 107 A HN 0.407 nan 8.150 nan 0.000 0.452 108 V N 1.588 121.463 119.914 -0.066 0.000 2.347 108 V HA 0.406 4.526 4.120 -0.000 0.000 0.280 108 V C -0.350 175.592 176.094 -0.254 0.000 1.021 108 V CA -0.436 61.782 62.300 -0.138 0.000 0.847 108 V CB 1.084 32.850 31.823 -0.094 0.000 0.990 108 V HN 0.583 nan 8.190 nan 0.000 0.444 109 V N 4.264 123.928 119.914 -0.416 0.000 2.398 109 V HA 0.496 4.616 4.120 -0.000 0.000 0.286 109 V C 0.390 176.300 176.094 -0.307 0.000 1.026 109 V CA -0.222 61.803 62.300 -0.458 0.000 0.868 109 V CB 1.789 33.182 31.823 -0.717 0.000 0.982 109 V HN 0.924 nan 8.190 nan 0.000 0.443 110 T N 2.469 116.882 114.554 -0.234 0.000 2.925 110 T HA 0.303 4.653 4.350 -0.000 0.000 0.285 110 T C 1.113 175.432 174.700 -0.635 0.000 1.021 110 T CA -0.129 61.812 62.100 -0.265 0.000 1.042 110 T CB 1.163 69.860 68.868 -0.284 0.000 1.037 110 T HN 0.992 nan 8.240 nan 0.000 0.481 111 H N 0.729 119.159 119.070 -1.066 0.000 2.518 111 H HA -0.092 4.464 4.556 -0.000 0.000 0.292 111 H C 1.296 176.062 175.328 -0.937 0.000 1.068 111 H CA 1.783 56.694 56.048 -1.895 0.000 1.275 111 H CB -0.138 28.720 29.762 -1.507 0.000 1.375 111 H HN 0.538 nan 8.280 nan 0.000 0.563 112 D N -0.411 119.366 120.400 -1.039 0.000 2.349 112 D HA 0.068 4.707 4.640 -0.000 0.000 0.224 112 D C 1.731 177.811 176.300 -0.367 0.000 1.029 112 D CA 0.544 54.178 54.000 -0.611 0.000 0.879 112 D CB -0.415 40.049 40.800 -0.560 0.000 0.906 112 D HN 0.660 nan 8.370 nan 0.000 0.528 113 G N 0.309 108.900 108.800 -0.348 0.000 2.176 113 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.253 113 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.253 113 G C 0.379 175.149 174.900 -0.215 0.000 0.979 113 G CA 0.369 45.359 45.100 -0.184 0.000 0.641 113 G HN 0.802 nan 8.290 nan 0.000 0.530 114 S N -0.620 114.910 115.700 -0.284 0.000 2.576 114 S HA 0.683 5.153 4.470 -0.000 0.000 0.276 114 S C 0.039 174.397 174.600 -0.404 0.000 1.339 114 S CA -0.080 57.929 58.200 -0.319 0.000 1.039 114 S CB 2.562 65.597 63.200 -0.274 0.000 0.902 114 S HN 1.106 nan 8.310 nan 0.000 0.516 115 V N 3.323 122.858 119.914 -0.633 0.000 2.604 115 V HA 0.618 4.738 4.120 -0.000 0.000 0.305 115 V C -0.461 175.202 176.094 -0.718 0.000 1.043 115 V CA -0.710 61.125 62.300 -0.775 0.000 0.888 115 V CB 1.623 32.684 31.823 -1.271 0.000 0.995 115 V HN 1.005 nan 8.190 nan 0.000 0.429 116 M N 5.830 125.179 119.600 -0.417 0.000 2.190 116 M HA 0.710 5.190 4.480 -0.000 0.000 0.312 116 M C -1.944 174.330 176.300 -0.044 0.000 0.990 116 M CA -0.387 54.780 55.300 -0.221 0.000 0.927 116 M CB 1.497 34.007 32.600 -0.150 0.000 1.571 116 M HN 0.556 nan 8.290 nan 0.000 0.427 117 F N 7.234 127.103 119.950 -0.136 0.000 2.562 117 F HA 0.653 5.180 4.527 -0.000 0.000 0.319 117 F C -1.679 174.111 175.800 -0.016 0.000 1.154 117 F CA -1.302 56.680 58.000 -0.030 0.000 0.931 117 F CB 1.345 40.414 39.000 0.114 0.000 1.198 117 F HN 0.469 nan 8.300 nan 0.000 0.444 118 I N 7.792 128.112 120.570 -0.416 0.000 2.833 118 I HA 0.244 4.414 4.170 -0.000 0.000 0.286 118 I C -2.642 173.143 176.117 -0.553 0.000 1.287 118 I CA -1.820 59.236 61.300 -0.407 0.000 1.046 118 I CB 0.283 38.130 38.000 -0.256 0.000 1.612 118 I HN 0.276 nan 8.210 nan 0.000 0.585 119 P HA 0.282 nan 4.420 nan 0.000 0.276 119 P C -0.082 177.023 177.300 -0.325 0.000 1.243 119 P CA -0.054 62.714 63.100 -0.555 0.000 0.768 119 P CB 1.468 32.809 31.700 -0.597 0.000 0.856 120 A N 4.525 127.188 122.820 -0.263 0.000 2.366 120 A HA 0.417 4.737 4.320 -0.000 0.000 0.272 120 A C 0.047 177.501 177.584 -0.218 0.000 1.135 120 A CA -0.137 51.801 52.037 -0.166 0.000 0.804 120 A CB 0.216 19.158 19.000 -0.096 0.000 1.064 120 A HN 0.600 nan 8.150 nan 0.000 0.499 121 Q N 0.711 120.304 119.800 -0.345 0.000 2.418 121 Q HA 0.455 4.794 4.340 -0.000 0.000 0.282 121 Q C -0.937 174.909 176.000 -0.256 0.000 1.044 121 Q CA -0.789 54.820 55.803 -0.323 0.000 0.813 121 Q CB 2.814 31.301 28.738 -0.418 0.000 1.428 121 Q HN 0.784 nan 8.270 nan 0.000 0.402 122 R N 1.834 122.290 120.500 -0.073 0.000 2.338 122 R HA 0.555 4.895 4.340 -0.000 0.000 0.317 122 R C -1.673 174.701 176.300 0.123 0.000 0.968 122 R CA -0.620 55.504 56.100 0.041 0.000 0.849 122 R CB 0.849 31.169 30.300 0.033 0.000 1.128 122 R HN 0.540 nan 8.270 nan 0.000 0.448 123 L N 2.908 124.282 121.223 0.251 0.000 2.381 123 L HA 0.438 4.778 4.340 -0.000 0.000 0.274 123 L C -1.218 175.811 176.870 0.265 0.000 0.988 123 L CA -0.012 55.002 54.840 0.290 0.000 0.824 123 L CB 2.341 44.676 42.059 0.460 0.000 1.263 123 L HN 0.497 nan 8.230 nan 0.000 0.410 124 S N 5.562 121.371 115.700 0.182 0.000 2.475 124 S HA 0.715 5.185 4.470 -0.000 0.000 0.281 124 S C -0.655 174.058 174.600 0.188 0.000 1.198 124 S CA -0.306 57.970 58.200 0.126 0.000 1.063 124 S CB 0.181 63.410 63.200 0.048 0.000 0.972 124 S HN 0.524 nan 8.310 nan 0.000 0.486 125 F N 0.256 120.194 119.950 -0.019 0.000 2.629 125 F HA 0.684 5.210 4.527 -0.000 0.000 0.316 125 F C -0.694 175.087 175.800 -0.032 0.000 1.081 125 F CA -1.665 56.312 58.000 -0.039 0.000 0.954 125 F CB 0.965 39.919 39.000 -0.076 0.000 1.337 125 F HN 0.256 nan 8.300 nan 0.000 0.474 126 M N 3.026 122.644 119.600 0.029 0.000 2.307 126 M HA 0.330 4.810 4.480 -0.000 0.000 0.346 126 M C -0.836 175.376 176.300 -0.145 0.000 1.552 126 M CA 0.127 55.393 55.300 -0.055 0.000 1.116 126 M CB 0.366 32.996 32.600 0.051 0.000 1.889 126 M HN 0.730 nan 8.290 nan 0.000 0.460 127 c N 4.064 122.526 118.600 -0.230 0.000 2.947 127 c HA 0.257 4.827 4.570 -0.000 0.000 0.401 127 c C -1.226 172.796 174.090 -0.113 0.000 1.019 127 c CA -1.006 55.204 56.329 -0.199 0.000 1.230 127 c CB 1.210 43.432 42.510 -0.480 0.000 1.644 127 c HN 0.878 nan 8.230 nan 0.000 0.523 128 D N 6.941 127.313 120.400 -0.047 0.000 2.339 128 D HA 0.357 4.997 4.640 -0.000 0.000 0.241 128 D C -1.311 174.968 176.300 -0.036 0.000 1.183 128 D CA -1.715 52.263 54.000 -0.037 0.000 0.859 128 D CB 1.496 42.281 40.800 -0.025 0.000 1.067 128 D HN 0.544 nan 8.370 nan 0.000 0.484 129 P HA 0.059 nan 4.420 nan 0.000 0.255 129 P C -0.190 177.051 177.300 -0.098 0.000 1.357 129 P CA -0.257 62.806 63.100 -0.061 0.000 0.839 129 P CB -0.173 31.523 31.700 -0.005 0.000 1.356 130 T N 0.593 115.104 114.554 -0.072 0.000 2.902 130 T HA 0.323 4.673 4.350 -0.000 0.000 0.301 130 T C 1.513 176.156 174.700 -0.095 0.000 1.012 130 T CA 1.431 63.493 62.100 -0.063 0.000 1.151 130 T CB 0.071 68.913 68.868 -0.043 0.000 0.946 130 T HN 0.367 nan 8.240 nan 0.000 0.542 131 G N 1.903 110.654 108.800 -0.082 0.000 2.195 131 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.246 131 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.246 131 G C 1.084 175.907 174.900 -0.128 0.000 0.984 131 G CA 0.207 45.249 45.100 -0.096 0.000 0.633 131 G HN 0.674 nan 8.290 nan 0.000 0.525 132 V N 2.126 121.949 119.914 -0.151 0.000 2.490 132 V HA 0.005 4.125 4.120 -0.000 0.000 0.250 132 V C 1.873 177.951 176.094 -0.028 0.000 1.061 132 V CA 2.675 64.875 62.300 -0.166 0.000 1.064 132 V CB -0.147 31.603 31.823 -0.122 0.000 0.670 132 V HN 0.677 nan 8.190 nan 0.000 0.461 133 D N 0.074 120.469 120.400 -0.008 0.000 2.881 133 D HA 0.133 4.773 4.640 -0.000 0.000 0.240 133 D C 0.233 176.527 176.300 -0.010 0.000 1.249 133 D CA 0.577 54.582 54.000 0.009 0.000 0.839 133 D CB 0.026 40.836 40.800 0.017 0.000 1.042 133 D HN 0.554 nan 8.370 nan 0.000 0.475 134 S N -1.977 113.708 115.700 -0.025 0.000 2.651 134 S HA 0.284 4.753 4.470 -0.000 0.000 0.279 134 S C 0.773 175.356 174.600 -0.027 0.000 1.148 134 S CA -0.815 57.369 58.200 -0.026 0.000 0.837 134 S CB 2.270 65.450 63.200 -0.033 0.000 1.138 134 S HN -0.009 nan 8.310 nan 0.000 0.478 135 E N 0.545 120.732 120.200 -0.022 0.000 2.110 135 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 135 E C 1.434 178.018 176.600 -0.026 0.000 0.988 135 E CA 1.756 58.145 56.400 -0.019 0.000 0.804 135 E CB -0.078 29.614 29.700 -0.014 0.000 0.745 135 E HN 0.701 nan 8.360 nan 0.000 0.458 136 E N 0.235 120.414 120.200 -0.035 0.000 2.107 136 E HA 0.019 4.369 4.350 -0.000 0.000 0.191 136 E C 1.360 177.921 176.600 -0.065 0.000 0.982 136 E CA 0.888 57.264 56.400 -0.041 0.000 0.809 136 E CB -0.716 28.960 29.700 -0.039 0.000 0.756 136 E HN 0.305 nan 8.360 nan 0.000 0.459 137 G N 1.171 109.918 108.800 -0.089 0.000 2.725 137 G HA2 0.021 3.981 3.960 -0.000 0.000 0.220 137 G HA3 0.021 3.981 3.960 -0.000 0.000 0.220 137 G C -0.330 174.432 174.900 -0.230 0.000 1.357 137 G CA -0.032 44.971 45.100 -0.162 0.000 0.866 137 G HN 0.712 nan 8.290 nan 0.000 0.548 138 A N -1.005 121.550 122.820 -0.441 0.000 2.311 138 A HA 0.947 5.267 4.320 -0.000 0.000 0.334 138 A C 0.247 177.631 177.584 -0.334 0.000 1.139 138 A CA 0.577 52.339 52.037 -0.458 0.000 0.830 138 A CB 1.607 20.176 19.000 -0.717 0.000 1.234 138 A HN 1.640 nan 8.150 nan 0.000 0.483 139 T N 0.581 115.062 114.554 -0.121 0.000 2.848 139 T HA 0.562 4.912 4.350 -0.000 0.000 0.285 139 T C -0.794 173.978 174.700 0.120 0.000 0.995 139 T CA -0.216 61.903 62.100 0.032 0.000 0.970 139 T CB 0.731 69.609 68.868 0.017 0.000 0.976 139 T HN 0.752 nan 8.240 nan 0.000 0.441 140 c N 2.000 120.743 118.600 0.240 0.000 3.154 140 c HA 1.020 5.590 4.570 -0.000 0.000 0.312 140 c C -0.333 173.885 174.090 0.214 0.000 1.349 140 c CA -0.650 55.831 56.329 0.253 0.000 1.518 140 c CB 1.502 44.220 42.510 0.347 0.000 1.934 140 c HN 1.090 nan 8.230 nan 0.000 0.462 141 A N 0.423 123.368 122.820 0.209 0.000 2.520 141 A HA 0.853 5.173 4.320 -0.000 0.000 0.298 141 A C -1.545 176.013 177.584 -0.042 0.000 1.051 141 A CA -0.437 51.625 52.037 0.043 0.000 0.690 141 A CB 1.598 20.614 19.000 0.026 0.000 1.281 141 A HN 1.568 nan 8.150 nan 0.000 0.402 142 V N 2.053 121.787 119.914 -0.300 0.000 2.733 142 V HA 0.585 4.705 4.120 -0.000 0.000 0.306 142 V C -1.096 174.721 176.094 -0.462 0.000 1.084 142 V CA -0.728 61.288 62.300 -0.472 0.000 0.905 142 V CB 1.916 33.131 31.823 -1.012 0.000 1.010 142 V HN 0.899 nan 8.190 nan 0.000 0.424 143 K N 5.889 126.053 120.400 -0.394 0.000 2.143 143 K HA 0.613 4.933 4.320 -0.000 0.000 0.272 143 K C -1.460 174.695 176.600 -0.741 0.000 1.001 143 K CA -0.115 55.969 56.287 -0.338 0.000 0.915 143 K CB 1.546 33.987 32.500 -0.099 0.000 1.047 143 K HN 0.568 nan 8.250 nan 0.000 0.458 144 F N 0.358 120.077 119.950 -0.384 0.000 2.520 144 F HA 0.618 5.145 4.527 -0.000 0.000 0.322 144 F C 0.724 176.300 175.800 -0.374 0.000 1.103 144 F CA -0.434 57.351 58.000 -0.358 0.000 0.926 144 F CB 2.482 41.486 39.000 0.005 0.000 1.154 144 F HN 0.671 nan 8.300 nan 0.000 0.453 145 G N 0.318 108.980 108.800 -0.230 0.000 2.495 145 G HA2 0.370 4.329 3.960 -0.000 0.000 0.294 145 G HA3 0.370 4.329 3.960 -0.000 0.000 0.294 145 G C -1.617 173.497 174.900 0.356 0.000 1.397 145 G CA -0.904 44.250 45.100 0.091 0.000 0.790 145 G HN 0.600 nan 8.290 nan 0.000 0.486 146 S N -0.605 115.352 115.700 0.428 0.000 2.560 146 S HA 0.123 4.593 4.470 -0.000 0.000 0.284 146 S C 1.010 175.976 174.600 0.610 0.000 1.327 146 S CA 0.008 58.501 58.200 0.490 0.000 1.055 146 S CB 0.288 63.775 63.200 0.479 0.000 0.868 146 S HN 0.567 nan 8.310 nan 0.000 0.506 147 W N 4.097 125.571 121.300 0.289 0.000 2.443 147 W HA -0.011 4.648 4.660 -0.000 0.000 0.296 147 W C 1.418 177.991 176.519 0.090 0.000 1.202 147 W CA 1.423 58.851 57.345 0.139 0.000 1.312 147 W CB 0.046 29.547 29.460 0.069 0.000 1.120 147 W HN 0.725 nan 8.180 nan 0.000 0.536 148 V N -3.282 116.754 119.914 0.204 0.000 3.556 148 V HA 0.254 4.374 4.120 -0.000 0.000 0.287 148 V C -0.543 175.529 176.094 -0.037 0.000 1.422 148 V CA -0.141 62.150 62.300 -0.015 0.000 1.038 148 V CB -0.864 30.887 31.823 -0.119 0.000 0.850 148 V HN -0.034 nan 8.190 nan 0.000 0.437 149 Y N 2.605 123.047 120.300 0.237 0.000 2.330 149 Y HA 0.697 5.247 4.550 -0.000 0.000 0.336 149 Y C 1.111 176.915 175.900 -0.160 0.000 1.036 149 Y CA -0.042 58.111 58.100 0.088 0.000 1.125 149 Y CB 1.629 40.156 38.460 0.112 0.000 1.194 149 Y HN 0.311 nan 8.280 nan 0.000 0.469 150 S N 0.896 116.375 115.700 -0.369 0.000 2.634 150 S HA 0.272 4.742 4.470 -0.000 0.000 0.261 150 S C 1.519 175.859 174.600 -0.432 0.000 1.271 150 S CA -0.239 57.369 58.200 -0.986 0.000 0.985 150 S CB 0.969 63.654 63.200 -0.858 0.000 0.968 150 S HN 0.925 nan 8.310 nan 0.000 0.568 151 G N -0.367 108.119 108.800 -0.523 0.000 2.535 151 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.218 151 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.218 151 G C 0.619 175.403 174.900 -0.193 0.000 1.122 151 G CA 0.217 45.129 45.100 -0.313 0.000 0.769 151 G HN 0.617 nan 8.290 nan 0.000 0.549 152 F N 0.510 120.404 119.950 -0.093 0.000 2.661 152 F HA 0.218 4.745 4.527 -0.000 0.000 0.298 152 F C 2.278 178.063 175.800 -0.026 0.000 1.137 152 F CA 0.527 58.498 58.000 -0.048 0.000 1.454 152 F CB 0.161 39.134 39.000 -0.045 0.000 1.103 152 F HN 0.213 nan 8.300 nan 0.000 0.577 153 E N -0.727 119.553 120.200 0.135 0.000 2.354 153 E HA 0.296 4.646 4.350 -0.000 0.000 0.203 153 E C 0.193 176.779 176.600 -0.024 0.000 0.841 153 E CA 0.316 56.761 56.400 0.076 0.000 1.046 153 E CB 0.821 30.634 29.700 0.188 0.000 1.040 153 E HN 0.073 nan 8.360 nan 0.000 0.504 154 I N 1.820 122.390 120.570 0.000 0.000 2.410 154 I HA 0.281 4.450 4.170 -0.000 0.000 0.286 154 I C -1.000 175.137 176.117 0.032 0.000 1.009 154 I CA -0.859 60.442 61.300 0.002 0.000 1.111 154 I CB 1.558 39.577 38.000 0.032 0.000 1.262 154 I HN -0.022 nan 8.210 nan 0.000 0.443 155 D N 6.758 127.180 120.400 0.036 0.000 2.217 155 D HA 0.636 5.276 4.640 -0.000 0.000 0.248 155 D C -0.931 175.407 176.300 0.063 0.000 1.008 155 D CA -0.142 53.883 54.000 0.041 0.000 0.914 155 D CB 1.607 42.429 40.800 0.037 0.000 1.182 155 D HN 0.284 nan 8.370 nan 0.000 0.451 156 L N 2.026 123.288 121.223 0.066 0.000 2.333 156 L HA 0.585 4.925 4.340 -0.000 0.000 0.269 156 L C 0.115 177.021 176.870 0.060 0.000 1.010 156 L CA -0.917 53.967 54.840 0.075 0.000 0.818 156 L CB 1.823 43.937 42.059 0.091 0.000 1.306 156 L HN 0.441 nan 8.230 nan 0.000 0.430 157 K N -0.241 120.192 120.400 0.055 0.000 2.522 157 K HA 0.738 5.058 4.320 -0.000 0.000 0.275 157 K C -1.188 175.431 176.600 0.033 0.000 1.006 157 K CA -0.726 55.587 56.287 0.043 0.000 0.890 157 K CB 2.248 34.770 32.500 0.036 0.000 1.475 157 K HN 0.569 nan 8.250 nan 0.000 0.441 158 T N -1.862 112.709 114.554 0.028 0.000 2.912 158 T HA 0.287 4.637 4.350 -0.000 0.000 0.288 158 T C -0.075 174.631 174.700 0.010 0.000 1.030 158 T CA -0.713 61.396 62.100 0.016 0.000 1.020 158 T CB 1.464 70.350 68.868 0.031 0.000 1.056 158 T HN 0.512 nan 8.240 nan 0.000 0.480 159 D N 0.582 120.982 120.400 -0.000 0.000 2.289 159 D HA 0.121 4.761 4.640 -0.000 0.000 0.207 159 D C 0.796 177.098 176.300 0.004 0.000 0.966 159 D CA 1.017 55.017 54.000 -0.000 0.000 0.868 159 D CB 0.532 41.327 40.800 -0.008 0.000 0.943 159 D HN 0.733 nan 8.370 nan 0.000 0.514 160 T N -0.645 113.915 114.554 0.009 0.000 2.853 160 T HA 0.192 4.542 4.350 -0.000 0.000 0.311 160 T C -0.925 173.788 174.700 0.021 0.000 1.307 160 T CA -0.710 61.397 62.100 0.013 0.000 1.019 160 T CB 1.667 70.541 68.868 0.011 0.000 1.264 160 T HN -0.169 nan 8.240 nan 0.000 0.497 161 D N 1.176 121.589 120.400 0.021 0.000 2.340 161 D HA 0.198 4.838 4.640 -0.000 0.000 0.220 161 D C 0.339 176.654 176.300 0.025 0.000 1.039 161 D CA 0.116 54.132 54.000 0.027 0.000 0.866 161 D CB 0.203 41.016 40.800 0.022 0.000 0.913 161 D HN 0.138 nan 8.370 nan 0.000 0.523 162 Q N 0.751 120.564 119.800 0.022 0.000 2.325 162 Q HA 0.348 4.688 4.340 -0.000 0.000 0.262 162 Q C -0.882 175.132 176.000 0.024 0.000 0.968 162 Q CA -0.829 54.984 55.803 0.017 0.000 0.877 162 Q CB 1.836 30.581 28.738 0.011 0.000 1.253 162 Q HN 0.033 nan 8.270 nan 0.000 0.448 163 V N 3.076 123.004 119.914 0.024 0.000 2.673 163 V HA -0.034 4.085 4.120 -0.000 0.000 0.303 163 V C 0.318 176.424 176.094 0.020 0.000 1.046 163 V CA -0.142 62.179 62.300 0.035 0.000 1.126 163 V CB 0.832 32.664 31.823 0.015 0.000 0.934 163 V HN 0.700 nan 8.190 nan 0.000 0.487 164 D N 4.247 124.661 120.400 0.024 0.000 2.346 164 D HA 0.138 4.778 4.640 -0.000 0.000 0.260 164 D C 0.439 176.746 176.300 0.012 0.000 1.252 164 D CA 0.224 54.232 54.000 0.014 0.000 0.895 164 D CB 0.730 41.536 40.800 0.009 0.000 1.097 164 D HN 0.466 nan 8.370 nan 0.000 0.489 165 L N 2.896 124.132 121.223 0.022 0.000 2.769 165 L HA 0.051 4.391 4.340 -0.000 0.000 0.240 165 L C 1.962 178.880 176.870 0.080 0.000 1.163 165 L CA -0.089 54.780 54.840 0.048 0.000 0.962 165 L CB 0.054 42.113 42.059 0.001 0.000 1.258 165 L HN 0.343 nan 8.230 nan 0.000 0.513 166 S N -2.281 113.451 115.700 0.054 0.000 2.515 166 S HA -0.032 4.438 4.470 -0.000 0.000 0.231 166 S C 1.463 176.107 174.600 0.073 0.000 0.987 166 S CA 0.598 58.833 58.200 0.059 0.000 0.936 166 S CB 0.026 63.254 63.200 0.046 0.000 0.766 166 S HN 0.262 nan 8.310 nan 0.000 0.528 167 S N 0.075 115.817 115.700 0.069 0.000 2.650 167 S HA 0.334 4.804 4.470 -0.000 0.000 0.240 167 S C -0.370 174.281 174.600 0.086 0.000 1.007 167 S CA -0.725 57.513 58.200 0.064 0.000 0.984 167 S CB -0.159 63.051 63.200 0.017 0.000 0.910 167 S HN 0.634 nan 8.310 nan 0.000 0.509 168 Y N 2.698 123.014 120.300 0.027 0.000 2.526 168 Y HA 0.184 4.734 4.550 -0.000 0.000 0.330 168 Y C 0.033 176.006 175.900 0.122 0.000 1.156 168 Y CA -0.807 57.328 58.100 0.059 0.000 1.419 168 Y CB 0.137 38.621 38.460 0.040 0.000 1.250 168 Y HN 0.294 nan 8.280 nan 0.000 0.540 169 Y N 6.231 126.180 120.300 -0.584 0.000 2.650 169 Y HA 0.234 4.784 4.550 -0.000 0.000 0.331 169 Y C 0.891 176.702 175.900 -0.148 0.000 1.165 169 Y CA -0.490 57.420 58.100 -0.317 0.000 1.473 169 Y CB 0.614 38.864 38.460 -0.350 0.000 1.224 169 Y HN 0.778 nan 8.280 nan 0.000 0.533 170 A N 3.600 126.253 122.820 -0.277 0.000 2.121 170 A HA -0.054 4.266 4.320 -0.000 0.000 0.218 170 A C 1.633 178.957 177.584 -0.434 0.000 1.154 170 A CA 1.494 53.394 52.037 -0.228 0.000 0.679 170 A CB -0.278 18.661 19.000 -0.103 0.000 0.795 170 A HN 0.628 nan 8.150 nan 0.000 0.458 171 S N -0.260 114.812 115.700 -1.046 0.000 2.588 171 S HA 0.225 4.694 4.470 -0.000 0.000 0.245 171 S C 0.516 174.722 174.600 -0.657 0.000 1.021 171 S CA -0.098 57.645 58.200 -0.762 0.000 1.006 171 S CB -0.063 62.807 63.200 -0.550 0.000 0.830 171 S HN 0.490 nan 8.310 nan 0.000 0.468 172 S N 1.775 117.158 115.700 -0.528 0.000 2.566 172 S HA 0.086 4.556 4.470 -0.000 0.000 0.280 172 S C 1.431 176.020 174.600 -0.018 0.000 1.343 172 S CA -0.174 58.014 58.200 -0.020 0.000 1.036 172 S CB 0.410 63.683 63.200 0.122 0.000 0.866 172 S HN 0.208 nan 8.310 nan 0.000 0.526 173 K N 1.930 122.311 120.400 -0.032 0.000 2.280 173 K HA -0.039 4.281 4.320 -0.000 0.000 0.202 173 K C -0.335 175.957 176.600 -0.514 0.000 1.047 173 K CA 1.217 57.309 56.287 -0.325 0.000 0.942 173 K CB -0.264 31.928 32.500 -0.513 0.000 0.739 173 K HN 0.637 nan 8.250 nan 0.000 0.457 174 Y N 1.312 121.725 120.300 0.188 0.000 2.364 174 Y HA 0.178 4.728 4.550 -0.000 0.000 0.340 174 Y C 0.297 176.356 175.900 0.265 0.000 0.975 174 Y CA -1.508 56.740 58.100 0.247 0.000 1.089 174 Y CB 1.259 39.909 38.460 0.317 0.000 1.192 174 Y HN 0.002 nan 8.280 nan 0.000 0.454 175 E N 2.683 123.063 120.200 0.301 0.000 2.283 175 E HA 0.510 4.860 4.350 -0.000 0.000 0.271 175 E C -1.026 175.625 176.600 0.084 0.000 1.031 175 E CA -0.777 55.723 56.400 0.168 0.000 0.868 175 E CB 1.404 31.160 29.700 0.094 0.000 1.094 175 E HN 0.362 nan 8.360 nan 0.000 0.401 176 I N 3.851 124.337 120.570 -0.141 0.000 2.304 176 I HA 0.057 4.227 4.170 -0.000 0.000 0.291 176 I C 1.011 177.090 176.117 -0.064 0.000 1.018 176 I CA -0.358 60.843 61.300 -0.165 0.000 1.260 176 I CB 0.749 38.483 38.000 -0.444 0.000 1.390 176 I HN 0.793 nan 8.210 nan 0.000 0.475 177 L N 4.364 125.590 121.223 0.005 0.000 2.102 177 L HA 0.006 4.346 4.340 -0.000 0.000 0.202 177 L C 0.828 177.691 176.870 -0.011 0.000 1.076 177 L CA 0.845 55.686 54.840 0.001 0.000 0.761 177 L CB -0.187 41.880 42.059 0.013 0.000 0.921 177 L HN 0.797 nan 8.230 nan 0.000 0.444 178 S N -1.509 114.189 115.700 -0.004 0.000 2.565 178 S HA 0.777 5.247 4.470 -0.000 0.000 0.269 178 S C -1.065 173.526 174.600 -0.014 0.000 1.153 178 S CA -0.446 57.746 58.200 -0.013 0.000 0.835 178 S CB 2.407 65.605 63.200 -0.003 0.000 1.122 178 S HN 0.118 nan 8.310 nan 0.000 0.462 179 A N 1.522 124.326 122.820 -0.027 0.000 2.442 179 A HA 0.819 5.139 4.320 -0.000 0.000 0.284 179 A C -0.214 177.356 177.584 -0.023 0.000 1.058 179 A CA -0.286 51.730 52.037 -0.035 0.000 0.738 179 A CB 0.994 19.957 19.000 -0.062 0.000 1.242 179 A HN 1.713 nan 8.150 nan 0.000 0.421 180 T N -0.142 114.399 114.554 -0.022 0.000 2.924 180 T HA 0.778 5.127 4.350 -0.000 0.000 0.291 180 T C -0.719 173.977 174.700 -0.008 0.000 1.045 180 T CA -0.652 61.444 62.100 -0.006 0.000 1.015 180 T CB 1.669 70.538 68.868 0.001 0.000 1.103 180 T HN 1.001 nan 8.240 nan 0.000 0.496 181 Q N 0.583 120.399 119.800 0.026 0.000 2.294 181 Q HA 0.585 4.925 4.340 -0.000 0.000 0.264 181 Q C -1.622 174.417 176.000 0.064 0.000 0.992 181 Q CA -0.877 54.963 55.803 0.061 0.000 0.747 181 Q CB 1.687 30.521 28.738 0.160 0.000 1.262 181 Q HN 0.645 nan 8.270 nan 0.000 0.452 182 T N 1.917 116.506 114.554 0.057 0.000 2.881 182 T HA 0.392 4.742 4.350 -0.000 0.000 0.290 182 T C -0.688 174.047 174.700 0.058 0.000 1.000 182 T CA -0.762 61.367 62.100 0.048 0.000 0.978 182 T CB 1.712 70.599 68.868 0.032 0.000 0.997 182 T HN 0.590 nan 8.240 nan 0.000 0.443 183 R N 2.590 123.124 120.500 0.056 0.000 2.489 183 R HA 0.246 4.586 4.340 -0.000 0.000 0.287 183 R C -0.521 175.808 176.300 0.048 0.000 1.053 183 R CA 0.184 56.319 56.100 0.058 0.000 1.036 183 R CB 0.433 30.763 30.300 0.051 0.000 0.966 183 R HN 0.653 nan 8.270 nan 0.000 0.432 184 Q N 2.235 122.067 119.800 0.053 0.000 2.451 184 Q HA 0.471 4.811 4.340 -0.000 0.000 0.281 184 Q C -1.382 174.642 176.000 0.040 0.000 1.099 184 Q CA -1.162 54.666 55.803 0.041 0.000 0.806 184 Q CB 3.013 31.776 28.738 0.042 0.000 1.419 184 Q HN 0.365 nan 8.270 nan 0.000 0.427 185 V N 1.373 121.298 119.914 0.019 0.000 2.487 185 V HA 0.427 4.547 4.120 -0.000 0.000 0.298 185 V C -0.769 175.307 176.094 -0.030 0.000 1.028 185 V CA -0.667 61.630 62.300 -0.005 0.000 0.860 185 V CB 1.662 33.477 31.823 -0.013 0.000 0.991 185 V HN 0.690 nan 8.190 nan 0.000 0.427 186 Q N 1.480 121.229 119.800 -0.084 0.000 2.394 186 Q HA 0.566 4.906 4.340 -0.000 0.000 0.273 186 Q C -1.509 174.315 176.000 -0.294 0.000 1.089 186 Q CA -0.758 54.929 55.803 -0.194 0.000 0.812 186 Q CB 2.476 31.006 28.738 -0.346 0.000 1.353 186 Q HN 0.848 nan 8.270 nan 0.000 0.438 187 H N 0.833 119.749 119.070 -0.255 0.000 2.459 187 H HA 0.367 4.922 4.556 -0.000 0.000 0.332 187 H C -1.305 173.827 175.328 -0.327 0.000 1.094 187 H CA -0.101 55.838 56.048 -0.182 0.000 1.224 187 H CB 0.739 30.455 29.762 -0.076 0.000 1.449 187 H HN 0.473 nan 8.280 nan 0.000 0.484 188 Y N 0.702 121.038 120.300 0.060 0.000 2.419 188 Y HA 0.122 4.672 4.550 -0.000 0.000 0.328 188 Y C 1.614 177.522 175.900 0.013 0.000 1.162 188 Y CA -0.544 57.539 58.100 -0.029 0.000 1.174 188 Y CB 1.616 39.966 38.460 -0.183 0.000 1.228 188 Y HN 0.660 nan 8.280 nan 0.000 0.473 189 S N 0.288 116.078 115.700 0.150 0.000 2.419 189 S HA -0.242 4.227 4.470 -0.000 0.000 0.235 189 S C 1.998 176.636 174.600 0.064 0.000 1.019 189 S CA 1.614 59.863 58.200 0.082 0.000 0.982 189 S CB -0.590 62.638 63.200 0.047 0.000 0.789 189 S HN 0.948 nan 8.310 nan 0.000 0.490 190 C N 0.304 119.630 119.300 0.043 0.000 2.429 190 C HA 0.109 4.569 4.460 -0.000 0.000 0.277 190 C C 1.249 176.262 174.990 0.038 0.000 1.262 190 C CA -1.156 57.858 59.018 -0.005 0.000 1.733 190 C CB -1.594 26.084 27.740 -0.103 0.000 2.010 190 C HN 0.499 nan 8.230 nan 0.000 0.483 191 C N 1.349 120.709 119.300 0.099 0.000 2.563 191 C HA 0.532 4.992 4.460 -0.000 0.000 0.314 191 C C -1.106 174.004 174.990 0.201 0.000 1.199 191 C CA -0.672 58.433 59.018 0.145 0.000 1.564 191 C CB 1.495 29.363 27.740 0.213 0.000 2.173 191 C HN 0.414 nan 8.230 nan 0.000 0.485 192 P HA 0.036 nan 4.420 nan 0.000 0.241 192 P C -0.132 177.326 177.300 0.265 0.000 1.191 192 P CA 0.936 64.166 63.100 0.216 0.000 0.771 192 P CB 0.442 32.239 31.700 0.161 0.000 0.929 193 E N 1.647 121.943 120.200 0.161 0.000 2.202 193 E HA 0.384 4.733 4.350 -0.000 0.000 0.272 193 E C -2.497 173.879 176.600 -0.374 0.000 0.951 193 E CA -2.856 53.499 56.400 -0.075 0.000 0.813 193 E CB 0.222 29.843 29.700 -0.132 0.000 1.151 193 E HN 0.113 nan 8.360 nan 0.000 0.398 194 P HA 0.031 nan 4.420 nan 0.000 0.271 194 P C -1.141 175.884 177.300 -0.458 0.000 1.216 194 P CA 0.070 62.719 63.100 -0.752 0.000 0.771 194 P CB 0.307 31.608 31.700 -0.666 0.000 0.864 195 Y N 1.598 121.759 120.300 -0.231 0.000 2.457 195 Y HA 0.403 4.953 4.550 -0.000 0.000 0.333 195 Y C 0.824 176.724 175.900 0.001 0.000 1.119 195 Y CA -0.946 57.138 58.100 -0.027 0.000 1.143 195 Y CB 1.362 39.941 38.460 0.199 0.000 1.230 195 Y HN 0.135 nan 8.280 nan 0.000 0.469 196 I N 2.253 122.939 120.570 0.195 0.000 2.493 196 I HA 0.341 4.511 4.170 -0.000 0.000 0.298 196 I C -0.753 175.494 176.117 0.218 0.000 0.998 196 I CA -0.827 60.558 61.300 0.142 0.000 1.137 196 I CB 1.342 39.388 38.000 0.076 0.000 1.310 196 I HN 0.737 nan 8.210 nan 0.000 0.445 197 D N 3.258 123.755 120.400 0.162 0.000 2.570 197 D HA 0.582 5.222 4.640 -0.000 0.000 0.244 197 D C -1.393 174.969 176.300 0.104 0.000 1.178 197 D CA -0.611 53.461 54.000 0.120 0.000 0.881 197 D CB 2.063 42.916 40.800 0.088 0.000 1.453 197 D HN 0.122 nan 8.370 nan 0.000 0.447 198 V N 1.206 121.195 119.914 0.126 0.000 2.384 198 V HA 0.433 4.553 4.120 -0.000 0.000 0.287 198 V C -0.553 175.628 176.094 0.146 0.000 1.020 198 V CA -0.815 61.579 62.300 0.157 0.000 0.850 198 V CB 1.042 33.002 31.823 0.230 0.000 0.987 198 V HN 0.627 nan 8.190 nan 0.000 0.436 199 N N 4.127 122.871 118.700 0.074 0.000 2.414 199 N HA 0.345 5.085 4.740 -0.000 0.000 0.256 199 N C -0.914 174.579 175.510 -0.028 0.000 1.029 199 N CA -0.384 52.674 53.050 0.013 0.000 0.948 199 N CB 1.293 39.785 38.487 0.010 0.000 1.102 199 N HN 0.570 nan 8.380 nan 0.000 0.496 200 L N 5.373 126.529 121.223 -0.111 0.000 2.261 200 L HA 0.462 4.802 4.340 -0.000 0.000 0.289 200 L C -1.201 175.574 176.870 -0.159 0.000 1.059 200 L CA -0.473 54.237 54.840 -0.217 0.000 0.816 200 L CB 0.744 42.535 42.059 -0.446 0.000 1.191 200 L HN 0.285 nan 8.230 nan 0.000 0.431 201 V N 6.094 125.956 119.914 -0.087 0.000 2.384 201 V HA 0.535 4.655 4.120 -0.000 0.000 0.287 201 V C -0.323 175.762 176.094 -0.015 0.000 1.020 201 V CA -0.652 61.629 62.300 -0.031 0.000 0.850 201 V CB 1.666 33.487 31.823 -0.004 0.000 0.987 201 V HN 0.469 nan 8.190 nan 0.000 0.436 202 V N 5.306 125.242 119.914 0.036 0.000 2.444 202 V HA 0.476 4.596 4.120 -0.000 0.000 0.294 202 V C -0.206 176.022 176.094 0.223 0.000 1.022 202 V CA -0.958 61.388 62.300 0.077 0.000 0.850 202 V CB 1.874 33.708 31.823 0.019 0.000 0.992 202 V HN 0.829 nan 8.190 nan 0.000 0.426 203 K N 5.522 126.029 120.400 0.179 0.000 2.206 203 K HA 0.807 5.127 4.320 -0.000 0.000 0.264 203 K C -0.978 175.772 176.600 0.249 0.000 0.967 203 K CA -0.324 56.068 56.287 0.176 0.000 0.844 203 K CB 1.706 34.239 32.500 0.054 0.000 1.099 203 K HN 0.661 nan 8.250 nan 0.000 0.441 204 F N -0.355 119.588 119.950 -0.013 0.000 2.693 204 F HA 0.634 5.161 4.527 -0.000 0.000 0.309 204 F C -1.265 174.566 175.800 0.052 0.000 1.129 204 F CA -1.344 56.662 58.000 0.009 0.000 0.948 204 F CB 1.405 40.411 39.000 0.009 0.000 1.315 204 F HN 0.466 nan 8.300 nan 0.000 0.447 205 R N 0.180 120.778 120.500 0.163 0.000 2.739 205 R HA 0.463 4.802 4.340 -0.000 0.000 0.271 205 R C -1.675 174.795 176.300 0.284 0.000 1.010 205 R CA -1.069 55.092 56.100 0.102 0.000 0.897 205 R CB 1.797 32.108 30.300 0.017 0.000 1.236 205 R HN 0.756 nan 8.270 nan 0.000 0.466 206 E N 1.973 122.309 120.200 0.227 0.000 2.480 206 E HA -0.043 4.307 4.350 -0.000 0.000 0.258 206 E C -0.361 176.253 176.600 0.024 0.000 0.984 206 E CA 0.172 56.620 56.400 0.080 0.000 0.930 206 E CB 0.713 30.430 29.700 0.028 0.000 0.936 206 E HN 0.231 nan 8.360 nan 0.000 0.466 207 R N 2.955 123.441 120.500 -0.025 0.000 2.585 207 R HA 0.073 4.413 4.340 -0.000 0.000 0.275 207 R C -0.006 176.279 176.300 -0.025 0.000 1.018 207 R CA 0.882 56.974 56.100 -0.013 0.000 1.072 207 R CB 0.412 30.691 30.300 -0.035 0.000 0.953 207 R HN 0.506 nan 8.270 nan 0.000 0.419 208 R N 0.000 120.493 120.500 -0.012 0.000 2.786 208 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 208 R CA 0.000 56.091 56.100 -0.015 0.000 0.921 208 R CB 0.000 30.293 30.300 -0.011 0.000 0.687 208 R HN 0.000 nan 8.270 nan 0.000 0.535