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_A 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 ERRAG 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 0.000 176.314 176.300 0.024 0.000 2.045 -4 D CA 0.000 54.009 54.000 0.015 0.000 0.868 -4 D CB 0.000 40.807 40.800 0.011 0.000 0.688 -3 D N 1.355 121.771 120.400 0.026 0.000 2.219 -3 D HA -0.051 4.589 4.640 -0.000 0.000 0.205 -3 D C 1.094 177.433 176.300 0.066 0.000 0.970 -3 D CA 1.021 55.047 54.000 0.044 0.000 0.851 -3 D CB -0.032 40.791 40.800 0.038 0.000 0.943 -3 D HN 0.255 nan 8.370 nan 0.000 0.488 -2 D N 0.232 120.656 120.400 0.039 0.000 2.149 -2 D HA -0.056 4.584 4.640 -0.000 0.000 0.201 -2 D C 1.848 178.184 176.300 0.060 0.000 0.972 -2 D CA 0.766 54.787 54.000 0.034 0.000 0.835 -2 D CB -0.022 40.782 40.800 0.007 0.000 0.966 -2 D HN 0.192 nan 8.370 nan 0.000 0.476 -1 K N 0.033 120.460 120.400 0.045 0.000 2.062 -1 K HA -0.026 4.294 4.320 -0.000 0.000 0.205 -1 K C 1.985 178.612 176.600 0.045 0.000 1.051 -1 K CA 0.133 56.444 56.287 0.040 0.000 0.941 -1 K CB -0.149 32.365 32.500 0.025 0.000 0.719 -1 K HN -0.035 nan 8.250 nan 0.000 0.440 0 L N 1.376 122.625 121.223 0.043 0.000 2.021 0 L HA -0.267 4.073 4.340 -0.000 0.000 0.215 0 L C 2.352 179.239 176.870 0.029 0.000 1.074 0 L CA 1.913 56.769 54.840 0.027 0.000 0.760 0 L CB -0.650 41.423 42.059 0.023 0.000 0.889 0 L HN 0.354 nan 8.230 nan 0.000 0.433 1 H N -1.131 117.933 119.070 -0.010 0.000 2.353 1 H HA -0.104 4.452 4.556 -0.000 0.000 0.300 1 H C 2.383 177.705 175.328 -0.011 0.000 1.090 1 H CA 1.751 57.793 56.048 -0.011 0.000 1.327 1 H CB 0.123 29.880 29.762 -0.009 0.000 1.383 1 H HN 0.585 nan 8.280 nan 0.000 0.508 2 S N -0.170 115.618 115.700 0.146 0.000 2.383 2 S HA -0.150 4.320 4.470 -0.000 0.000 0.227 2 S C 2.140 176.756 174.600 0.028 0.000 1.026 2 S CA 1.089 59.343 58.200 0.090 0.000 0.981 2 S CB -0.281 62.958 63.200 0.066 0.000 0.818 2 S HN 0.408 nan 8.310 nan 0.000 0.472 3 Q N 1.064 120.868 119.800 0.008 0.000 2.096 3 Q HA -0.031 4.309 4.340 -0.000 0.000 0.204 3 Q C 2.509 178.476 176.000 -0.055 0.000 0.982 3 Q CA 1.615 57.403 55.803 -0.025 0.000 0.850 3 Q CB -0.575 28.150 28.738 -0.020 0.000 0.901 3 Q HN 0.783 nan 8.270 nan 0.000 0.422 4 A N 1.010 123.788 122.820 -0.070 0.000 1.902 4 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 4 A C 1.762 179.292 177.584 -0.089 0.000 1.181 4 A CA 1.635 53.608 52.037 -0.108 0.000 0.623 4 A CB -0.613 18.271 19.000 -0.192 0.000 0.818 4 A HN 0.369 nan 8.150 nan 0.000 0.443 5 N N -0.219 118.452 118.700 -0.048 0.000 2.120 5 N HA -0.144 4.596 4.740 -0.000 0.000 0.188 5 N C 1.622 177.101 175.510 -0.051 0.000 1.024 5 N CA 1.547 54.604 53.050 0.012 0.000 0.852 5 N CB -0.525 38.013 38.487 0.084 0.000 1.003 5 N HN 0.402 nan 8.380 nan 0.000 0.424 6 L N 1.203 122.358 121.223 -0.113 0.000 2.027 6 L HA 0.023 4.363 4.340 -0.000 0.000 0.206 6 L C 2.222 178.907 176.870 -0.309 0.000 1.074 6 L CA 1.339 56.031 54.840 -0.247 0.000 0.745 6 L CB -0.675 41.278 42.059 -0.176 0.000 0.898 6 L HN 0.094 nan 8.230 nan 0.000 0.433 7 M N -1.019 118.464 119.600 -0.195 0.000 2.080 7 M HA -0.260 4.220 4.480 -0.000 0.000 0.260 7 M C 2.465 178.653 176.300 -0.186 0.000 1.068 7 M CA 2.036 57.232 55.300 -0.174 0.000 1.109 7 M CB -0.363 32.172 32.600 -0.109 0.000 1.342 7 M HN 0.224 nan 8.290 nan 0.000 0.405 8 R N 0.466 120.882 120.500 -0.139 0.000 2.073 8 R HA -0.184 4.156 4.340 -0.000 0.000 0.234 8 R C 2.124 178.334 176.300 -0.150 0.000 1.134 8 R CA 1.414 57.464 56.100 -0.083 0.000 0.952 8 R CB -0.406 29.897 30.300 0.006 0.000 0.850 8 R HN 0.272 nan 8.270 nan 0.000 0.433 9 L N 1.497 122.526 121.223 -0.324 0.000 2.012 9 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 9 L C 1.753 178.117 176.870 -0.844 0.000 1.073 9 L CA 1.959 56.288 54.840 -0.852 0.000 0.748 9 L CB -0.352 40.942 42.059 -1.274 0.000 0.891 9 L HN 0.095 nan 8.230 nan 0.000 0.431 10 K N -1.089 118.820 120.400 -0.818 0.000 2.057 10 K HA -0.132 4.188 4.320 -0.000 0.000 0.206 10 K C 2.348 178.604 176.600 -0.573 0.000 1.050 10 K CA 1.364 57.104 56.287 -0.913 0.000 0.935 10 K CB -0.355 31.756 32.500 -0.648 0.000 0.715 10 K HN 0.411 nan 8.250 nan 0.000 0.439 11 S N 1.317 116.837 115.700 -0.301 0.000 2.359 11 S HA -0.188 4.282 4.470 -0.000 0.000 0.224 11 S C 1.469 175.992 174.600 -0.128 0.000 1.035 11 S CA 1.705 59.825 58.200 -0.133 0.000 1.018 11 S CB -0.285 62.864 63.200 -0.085 0.000 0.876 11 S HN 0.190 nan 8.310 nan 0.000 0.448 12 D N 1.046 121.344 120.400 -0.170 0.000 2.144 12 D HA -0.036 4.603 4.640 -0.000 0.000 0.199 12 D C 1.911 178.129 176.300 -0.136 0.000 0.984 12 D CA 0.908 54.846 54.000 -0.103 0.000 0.834 12 D CB -0.309 40.470 40.800 -0.034 0.000 0.955 12 D HN 0.398 nan 8.370 nan 0.000 0.465 13 L N -1.026 120.000 121.223 -0.329 0.000 2.131 13 L HA -0.002 4.338 4.340 -0.000 0.000 0.206 13 L C 2.111 178.951 176.870 -0.050 0.000 1.087 13 L CA 0.708 55.375 54.840 -0.289 0.000 0.767 13 L CB -0.161 41.553 42.059 -0.575 0.000 0.917 13 L HN 0.024 nan 8.230 nan 0.000 0.441 14 F N -1.010 118.936 119.950 -0.006 0.000 2.383 14 F HA 0.050 4.577 4.527 -0.000 0.000 0.287 14 F C 2.156 177.970 175.800 0.024 0.000 1.069 14 F CA -0.101 57.912 58.000 0.022 0.000 1.402 14 F CB 0.069 39.072 39.000 0.006 0.000 1.116 14 F HN 0.053 nan 8.300 nan 0.000 0.549 15 N N 0.367 119.175 118.700 0.180 0.000 2.402 15 N HA 0.035 4.775 4.740 -0.000 0.000 0.174 15 N C 1.471 177.027 175.510 0.077 0.000 1.027 15 N CA 0.509 53.624 53.050 0.110 0.000 0.891 15 N CB -0.194 38.337 38.487 0.073 0.000 1.016 15 N HN 0.177 nan 8.380 nan 0.000 0.439 16 R N -0.186 120.351 120.500 0.063 0.000 2.299 16 R HA 0.246 4.586 4.340 -0.000 0.000 0.197 16 R C -0.074 176.265 176.300 0.065 0.000 0.971 16 R CA 0.284 56.415 56.100 0.051 0.000 1.030 16 R CB 0.356 30.677 30.300 0.036 0.000 0.932 16 R HN -0.091 nan 8.270 nan 0.000 0.477 17 S N 0.076 115.829 115.700 0.088 0.000 2.540 17 S HA 0.401 4.871 4.470 -0.000 0.000 0.275 17 S C -2.581 172.089 174.600 0.117 0.000 1.123 17 S CA -1.420 56.837 58.200 0.096 0.000 0.907 17 S CB 1.869 65.129 63.200 0.100 0.000 1.081 17 S HN -0.085 nan 8.310 nan 0.000 0.476 18 P HA 0.057 nan 4.420 nan 0.000 0.270 18 P C -0.508 176.871 177.300 0.131 0.000 1.227 18 P CA -0.189 62.970 63.100 0.098 0.000 0.788 18 P CB 0.339 32.082 31.700 0.071 0.000 0.926 19 M N 1.462 121.137 119.600 0.125 0.000 2.219 19 M HA 0.052 4.532 4.480 -0.000 0.000 0.353 19 M C 0.097 176.510 176.300 0.189 0.000 1.304 19 M CA -0.480 54.920 55.300 0.167 0.000 1.115 19 M CB -0.061 32.618 32.600 0.131 0.000 1.664 19 M HN 0.324 nan 8.290 nan 0.000 0.459 20 Y N 8.197 128.559 120.300 0.104 0.000 2.969 20 Y HA -0.018 4.532 4.550 -0.000 0.000 0.339 20 Y C -1.613 174.287 175.900 -0.001 0.000 1.272 20 Y CA -0.650 57.472 58.100 0.037 0.000 1.577 20 Y CB 0.282 38.762 38.460 0.034 0.000 1.234 20 Y HN 0.480 nan 8.280 nan 0.000 0.590 21 P HA 0.218 nan 4.420 nan 0.000 0.255 21 P C 0.243 177.169 177.300 -0.625 0.000 1.301 21 P CA 1.022 63.887 63.100 -0.392 0.000 0.817 21 P CB -0.161 31.386 31.700 -0.256 0.000 1.259 22 G N 1.285 109.197 108.800 -1.481 0.000 2.756 22 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.678 22 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.678 22 G C -3.099 171.101 174.900 -1.168 0.000 1.349 22 G CA -0.793 43.387 45.100 -1.533 0.000 0.847 22 G HN 0.102 nan 8.290 nan 0.000 0.548 23 P HA 0.492 nan 4.420 nan 0.000 0.274 23 P C 0.299 177.454 177.300 -0.240 0.000 1.237 23 P CA 0.666 63.483 63.100 -0.471 0.000 0.793 23 P CB 1.365 32.767 31.700 -0.497 0.000 0.977 24 T N -3.135 111.351 114.554 -0.114 0.000 2.778 24 T HA 0.317 4.667 4.350 -0.000 0.000 0.293 24 T C 1.010 175.718 174.700 0.013 0.000 1.144 24 T CA -0.807 61.290 62.100 -0.006 0.000 1.010 24 T CB 1.562 70.420 68.868 -0.017 0.000 1.325 24 T HN 0.324 nan 8.240 nan 0.000 0.515 25 K N -0.102 120.330 120.400 0.052 0.000 2.097 25 K HA -0.133 4.186 4.320 -0.000 0.000 0.206 25 K C 1.061 177.654 176.600 -0.011 0.000 1.049 25 K CA 1.892 58.210 56.287 0.051 0.000 0.933 25 K CB -0.274 32.287 32.500 0.102 0.000 0.717 25 K HN 0.551 nan 8.250 nan 0.000 0.442 26 D N 0.257 120.651 120.400 -0.009 0.000 2.317 26 D HA -0.079 4.561 4.640 -0.000 0.000 0.211 26 D C 0.019 176.306 176.300 -0.022 0.000 0.966 26 D CA 0.889 54.877 54.000 -0.020 0.000 0.876 26 D CB 0.182 40.975 40.800 -0.011 0.000 0.927 26 D HN 0.208 nan 8.370 nan 0.000 0.519 27 D N 0.314 120.700 120.400 -0.023 0.000 2.613 27 D HA 0.156 4.796 4.640 -0.000 0.000 0.312 27 D C -2.642 173.639 176.300 -0.031 0.000 1.202 27 D CA -1.971 52.020 54.000 -0.016 0.000 0.825 27 D CB 1.143 41.943 40.800 -0.000 0.000 1.113 27 D HN -0.071 nan 8.370 nan 0.000 0.502 28 P HA 0.347 nan 4.420 nan 0.000 0.276 28 P C -0.862 176.416 177.300 -0.035 0.000 1.252 28 P CA -0.806 62.270 63.100 -0.041 0.000 0.802 28 P CB 1.550 33.232 31.700 -0.031 0.000 1.035 29 L N 0.484 121.683 121.223 -0.040 0.000 2.422 29 L HA 0.498 4.838 4.340 -0.000 0.000 0.264 29 L C -0.745 176.146 176.870 0.036 0.000 0.984 29 L CA -0.117 54.718 54.840 -0.008 0.000 0.819 29 L CB 2.051 44.069 42.059 -0.068 0.000 1.330 29 L HN 0.269 nan 8.230 nan 0.000 0.410 30 T N 3.617 118.216 114.554 0.074 0.000 2.771 30 T HA 0.602 4.952 4.350 -0.000 0.000 0.281 30 T C -0.633 174.162 174.700 0.158 0.000 0.982 30 T CA -0.367 61.791 62.100 0.095 0.000 0.978 30 T CB 1.266 70.177 68.868 0.072 0.000 0.930 30 T HN 0.332 nan 8.240 nan 0.000 0.447 31 V N 4.091 124.103 119.914 0.163 0.000 2.394 31 V HA 0.340 4.460 4.120 -0.000 0.000 0.282 31 V C 0.607 176.794 176.094 0.155 0.000 1.031 31 V CA -0.739 61.692 62.300 0.219 0.000 0.881 31 V CB 1.428 33.368 31.823 0.195 0.000 0.982 31 V HN 0.931 nan 8.190 nan 0.000 0.451 32 T N 7.019 121.662 114.554 0.148 0.000 2.780 32 T HA 0.565 4.915 4.350 -0.000 0.000 0.294 32 T C -0.324 174.409 174.700 0.054 0.000 0.949 32 T CA -0.077 62.072 62.100 0.082 0.000 1.074 32 T CB 0.497 69.398 68.868 0.054 0.000 0.910 32 T HN 0.355 nan 8.240 nan 0.000 0.501 33 L N 2.447 123.672 121.223 0.004 0.000 2.381 33 L HA 0.807 5.147 4.340 -0.000 0.000 0.268 33 L C 0.259 177.019 176.870 -0.183 0.000 0.997 33 L CA -0.632 54.142 54.840 -0.110 0.000 0.818 33 L CB 2.063 44.076 42.059 -0.076 0.000 1.310 33 L HN 0.830 nan 8.230 nan 0.000 0.416 34 G N 1.800 110.371 108.800 -0.383 0.000 2.704 34 G HA2 0.674 4.634 3.960 -0.000 0.000 0.293 34 G HA3 0.674 4.634 3.960 -0.000 0.000 0.293 34 G C -1.965 172.556 174.900 -0.631 0.000 1.421 34 G CA -0.366 44.547 45.100 -0.313 0.000 0.870 34 G HN 0.255 nan 8.290 nan 0.000 0.492 35 F N 0.148 120.059 119.950 -0.066 0.000 2.520 35 F HA 0.609 5.136 4.527 -0.000 0.000 0.322 35 F C 0.334 176.064 175.800 -0.117 0.000 1.103 35 F CA -0.680 57.269 58.000 -0.086 0.000 0.926 35 F CB 3.110 42.021 39.000 -0.149 0.000 1.154 35 F HN 0.252 nan 8.300 nan 0.000 0.453 36 T N 4.663 119.164 114.554 -0.089 0.000 2.809 36 T HA 0.501 4.851 4.350 -0.000 0.000 0.296 36 T C -0.409 174.181 174.700 -0.185 0.000 1.015 36 T CA -0.567 61.353 62.100 -0.299 0.000 0.954 36 T CB 0.491 68.817 68.868 -0.902 0.000 0.950 36 T HN 0.297 nan 8.240 nan 0.000 0.450 37 L N 3.721 124.947 121.223 0.005 0.000 2.276 37 L HA 0.380 4.720 4.340 -0.000 0.000 0.286 37 L C 1.255 178.246 176.870 0.201 0.000 1.061 37 L CA -0.407 54.520 54.840 0.146 0.000 0.807 37 L CB 1.184 43.352 42.059 0.183 0.000 1.177 37 L HN 0.718 nan 8.230 nan 0.000 0.429 38 Q N 0.923 120.799 119.800 0.127 0.000 2.394 38 Q HA 0.153 4.493 4.340 -0.000 0.000 0.218 38 Q C -0.459 175.359 176.000 -0.304 0.000 0.907 38 Q CA 0.285 56.077 55.803 -0.019 0.000 0.919 38 Q CB 0.966 29.696 28.738 -0.014 0.000 1.051 38 Q HN 0.576 nan 8.270 nan 0.000 0.538 39 D N -0.461 119.862 120.400 -0.129 0.000 2.812 39 D HA 0.249 4.889 4.640 -0.000 0.000 0.210 39 D C -1.669 174.701 176.300 0.116 0.000 1.260 39 D CA -0.346 53.539 54.000 -0.192 0.000 0.817 39 D CB 1.423 42.147 40.800 -0.127 0.000 1.694 39 D HN -0.028 nan 8.370 nan 0.000 0.530 40 I N 4.142 124.866 120.570 0.256 0.000 2.291 40 I HA 0.136 4.306 4.170 -0.000 0.000 0.292 40 I C 1.475 177.709 176.117 0.195 0.000 1.064 40 I CA -0.455 60.920 61.300 0.125 0.000 1.269 40 I CB 1.390 39.342 38.000 -0.079 0.000 1.418 40 I HN 0.289 nan 8.210 nan 0.000 0.485 41 V N 5.093 125.073 119.914 0.110 0.000 2.407 41 V HA -0.019 4.101 4.120 -0.000 0.000 0.245 41 V C 0.766 176.967 176.094 0.178 0.000 1.041 41 V CA 1.228 63.606 62.300 0.130 0.000 1.040 41 V CB -0.428 31.436 31.823 0.068 0.000 0.671 41 V HN 0.709 nan 8.190 nan 0.000 0.455 42 K N -0.602 119.851 120.400 0.088 0.000 2.542 42 K HA 0.659 4.979 4.320 -0.000 0.000 0.259 42 K C -1.715 174.833 176.600 -0.087 0.000 0.932 42 K CA -0.190 56.149 56.287 0.087 0.000 0.820 42 K CB 2.171 34.703 32.500 0.053 0.000 1.345 42 K HN 0.109 nan 8.250 nan 0.000 0.432 43 A N 3.113 125.895 122.820 -0.064 0.000 2.466 43 A HA 0.299 4.619 4.320 -0.000 0.000 0.291 43 A C -1.538 176.043 177.584 -0.005 0.000 1.234 43 A CA -0.580 51.384 52.037 -0.123 0.000 0.752 43 A CB 0.903 19.781 19.000 -0.203 0.000 1.153 43 A HN 0.645 nan 8.150 nan 0.000 0.458 44 D N 2.673 123.053 120.400 -0.033 0.000 2.396 44 D HA 0.238 4.878 4.640 -0.000 0.000 0.225 44 D C 1.205 177.497 176.300 -0.014 0.000 1.121 44 D CA 0.358 54.353 54.000 -0.008 0.000 0.853 44 D CB 1.230 42.017 40.800 -0.020 0.000 1.043 44 D HN 0.417 nan 8.370 nan 0.000 0.500 45 S N 1.425 117.129 115.700 0.006 0.000 2.603 45 S HA -0.085 4.385 4.470 -0.000 0.000 0.220 45 S C 1.592 176.190 174.600 -0.003 0.000 0.967 45 S CA 0.472 58.672 58.200 0.000 0.000 0.920 45 S CB -0.127 63.080 63.200 0.012 0.000 0.773 45 S HN 0.333 nan 8.310 nan 0.000 0.529 46 S N 1.434 117.132 115.700 -0.002 0.000 2.478 46 S HA -0.013 4.457 4.470 -0.000 0.000 0.222 46 S C 1.636 176.231 174.600 -0.009 0.000 1.008 46 S CA 0.799 58.998 58.200 -0.003 0.000 0.928 46 S CB -0.640 62.561 63.200 0.001 0.000 0.781 46 S HN 0.726 nan 8.310 nan 0.000 0.518 47 T N -2.379 112.166 114.554 -0.016 0.000 3.058 47 T HA 0.289 4.639 4.350 -0.000 0.000 0.278 47 T C 0.016 174.696 174.700 -0.033 0.000 0.974 47 T CA -0.209 61.878 62.100 -0.021 0.000 0.893 47 T CB -0.425 68.430 68.868 -0.023 0.000 1.138 47 T HN 0.194 nan 8.240 nan 0.000 0.529 48 N N 2.250 120.926 118.700 -0.041 0.000 2.696 48 N HA -0.128 4.612 4.740 -0.000 0.000 0.256 48 N C -0.976 174.473 175.510 -0.102 0.000 1.031 48 N CA 0.888 53.903 53.050 -0.060 0.000 0.730 48 N CB -1.269 37.194 38.487 -0.040 0.000 0.894 48 N HN 0.770 nan 8.380 nan 0.000 0.544 49 E N -0.691 119.433 120.200 -0.127 0.000 2.248 49 E HA 0.631 4.981 4.350 -0.000 0.000 0.267 49 E C -0.550 175.892 176.600 -0.264 0.000 0.877 49 E CA -0.884 55.399 56.400 -0.195 0.000 0.759 49 E CB 2.304 31.933 29.700 -0.118 0.000 1.182 49 E HN -0.038 nan 8.360 nan 0.000 0.418 50 V N 2.356 121.981 119.914 -0.481 0.000 2.628 50 V HA 0.280 4.400 4.120 -0.000 0.000 0.306 50 V C -0.931 174.955 176.094 -0.347 0.000 1.045 50 V CA -0.902 61.110 62.300 -0.480 0.000 0.905 50 V CB 2.044 33.463 31.823 -0.673 0.000 0.997 50 V HN 0.634 nan 8.190 nan 0.000 0.436 51 D N 3.663 123.961 120.400 -0.170 0.000 2.303 51 D HA 0.580 5.219 4.640 -0.000 0.000 0.236 51 D C -0.735 175.581 176.300 0.027 0.000 1.068 51 D CA -0.123 53.864 54.000 -0.023 0.000 0.830 51 D CB 1.876 42.679 40.800 0.004 0.000 1.109 51 D HN 0.301 nan 8.370 nan 0.000 0.496 52 L N 2.873 124.182 121.223 0.143 0.000 2.362 52 L HA 0.517 4.857 4.340 -0.000 0.000 0.275 52 L C -1.365 175.666 176.870 0.270 0.000 0.998 52 L CA -0.773 54.176 54.840 0.182 0.000 0.820 52 L CB 2.002 44.181 42.059 0.200 0.000 1.270 52 L HN 0.131 nan 8.230 nan 0.000 0.415 53 V N 6.580 126.627 119.914 0.222 0.000 2.398 53 V HA 0.585 4.705 4.120 -0.000 0.000 0.286 53 V C -0.662 175.604 176.094 0.286 0.000 1.026 53 V CA -0.318 62.108 62.300 0.210 0.000 0.868 53 V CB 0.792 32.660 31.823 0.075 0.000 0.982 53 V HN 0.835 nan 8.190 nan 0.000 0.443 54 Y N 4.161 124.486 120.300 0.040 0.000 2.725 54 Y HA 0.818 5.368 4.550 -0.000 0.000 0.333 54 Y C -1.488 174.443 175.900 0.051 0.000 1.242 54 Y CA -1.829 56.270 58.100 -0.002 0.000 1.059 54 Y CB 1.573 40.040 38.460 0.011 0.000 1.306 54 Y HN 0.588 nan 8.280 nan 0.000 0.454 55 Y N -0.949 119.289 120.300 -0.104 0.000 2.499 55 Y HA 0.756 5.306 4.550 -0.000 0.000 0.347 55 Y C -1.157 174.648 175.900 -0.158 0.000 0.987 55 Y CA -1.767 56.157 58.100 -0.293 0.000 1.044 55 Y CB 1.811 40.135 38.460 -0.226 0.000 1.245 55 Y HN 0.696 nan 8.280 nan 0.000 0.461 56 E N 2.341 122.485 120.200 -0.093 0.000 2.175 56 E HA 0.142 4.492 4.350 -0.000 0.000 0.278 56 E C -1.013 175.479 176.600 -0.181 0.000 0.969 56 E CA -1.053 55.196 56.400 -0.253 0.000 0.796 56 E CB 1.429 30.951 29.700 -0.296 0.000 1.104 56 E HN 0.567 nan 8.360 nan 0.000 0.395 57 Q N 3.829 123.507 119.800 -0.202 0.000 2.322 57 Q HA 0.108 4.448 4.340 -0.000 0.000 0.256 57 Q C -1.171 174.763 176.000 -0.110 0.000 0.960 57 Q CA -0.070 55.664 55.803 -0.115 0.000 0.934 57 Q CB 0.827 29.525 28.738 -0.067 0.000 1.200 57 Q HN 0.572 nan 8.270 nan 0.000 0.435 58 Q N 3.804 123.602 119.800 -0.003 0.000 2.330 58 Q HA 0.511 4.851 4.340 -0.000 0.000 0.269 58 Q C -0.921 175.205 176.000 0.210 0.000 1.022 58 Q CA -0.552 55.355 55.803 0.174 0.000 0.796 58 Q CB 2.702 31.660 28.738 0.367 0.000 1.271 58 Q HN 0.422 nan 8.270 nan 0.000 0.450 59 R N 2.798 123.434 120.500 0.227 0.000 2.621 59 R HA 0.568 4.908 4.340 -0.000 0.000 0.284 59 R C -1.910 174.574 176.300 0.307 0.000 0.998 59 R CA -0.377 55.774 56.100 0.085 0.000 0.895 59 R CB 1.453 31.741 30.300 -0.018 0.000 1.195 59 R HN 0.792 nan 8.270 nan 0.000 0.450 60 W N 2.497 123.821 121.300 0.039 0.000 3.003 60 W HA 0.569 5.229 4.660 -0.000 0.000 0.362 60 W C -1.796 174.720 176.519 -0.004 0.000 1.213 60 W CA -0.969 56.400 57.345 0.039 0.000 1.157 60 W CB 0.968 30.494 29.460 0.112 0.000 1.493 60 W HN 0.302 nan 8.180 nan 0.000 0.589 61 K N 1.732 122.219 120.400 0.145 0.000 2.482 61 K HA 0.609 4.929 4.320 -0.000 0.000 0.251 61 K C -1.951 174.675 176.600 0.042 0.000 0.936 61 K CA -0.663 55.611 56.287 -0.022 0.000 0.791 61 K CB 1.768 34.236 32.500 -0.053 0.000 1.213 61 K HN 0.775 nan 8.250 nan 0.000 0.428 62 L N 3.817 125.021 121.223 -0.031 0.000 2.362 62 L HA 0.331 4.671 4.340 -0.000 0.000 0.275 62 L C 0.993 177.815 176.870 -0.080 0.000 0.998 62 L CA -0.971 53.811 54.840 -0.096 0.000 0.820 62 L CB 1.717 43.651 42.059 -0.209 0.000 1.270 62 L HN 0.655 nan 8.230 nan 0.000 0.415 63 N N 0.727 119.388 118.700 -0.065 0.000 2.149 63 N HA -0.169 4.571 4.740 -0.000 0.000 0.188 63 N C 1.777 177.287 175.510 -0.001 0.000 1.019 63 N CA 1.672 54.704 53.050 -0.030 0.000 0.857 63 N CB -0.078 38.402 38.487 -0.011 0.000 0.997 63 N HN 0.733 nan 8.380 nan 0.000 0.426 64 S N -0.131 115.562 115.700 -0.010 0.000 2.507 64 S HA 0.011 4.481 4.470 -0.000 0.000 0.235 64 S C 1.499 176.149 174.600 0.083 0.000 0.988 64 S CA 0.482 58.707 58.200 0.043 0.000 0.944 64 S CB -0.282 62.949 63.200 0.052 0.000 0.762 64 S HN 0.271 nan 8.310 nan 0.000 0.526 65 L N 0.223 121.489 121.223 0.071 0.000 2.769 65 L HA 0.423 4.763 4.340 -0.000 0.000 0.240 65 L C 0.361 177.352 176.870 0.202 0.000 1.163 65 L CA -0.216 54.719 54.840 0.158 0.000 0.962 65 L CB -0.100 42.039 42.059 0.133 0.000 1.258 65 L HN 0.265 nan 8.230 nan 0.000 0.513 66 M N 0.305 119.972 119.600 0.112 0.000 2.255 66 M HA 0.275 4.755 4.480 -0.000 0.000 0.336 66 M C -0.703 175.747 176.300 0.249 0.000 1.135 66 M CA 0.078 55.406 55.300 0.048 0.000 1.145 66 M CB 0.882 33.472 32.600 -0.018 0.000 1.473 66 M HN 0.133 nan 8.290 nan 0.000 0.462 67 W N 0.691 122.034 121.300 0.073 0.000 3.066 67 W HA 0.500 5.160 4.660 -0.000 0.000 0.330 67 W C -1.972 174.647 176.519 0.167 0.000 1.253 67 W CA -1.034 56.377 57.345 0.109 0.000 1.187 67 W CB 0.465 29.928 29.460 0.006 0.000 1.434 67 W HN 0.426 nan 8.180 nan 0.000 0.572 68 D N 2.567 123.208 120.400 0.402 0.000 2.347 68 D HA 0.352 4.992 4.640 -0.000 0.000 0.235 68 D C -1.454 175.102 176.300 0.426 0.000 1.149 68 D CA -2.483 51.664 54.000 0.246 0.000 0.850 68 D CB 1.878 42.787 40.800 0.182 0.000 1.061 68 D HN 0.064 nan 8.370 nan 0.000 0.487 69 P HA -0.131 nan 4.420 nan 0.000 0.217 69 P C 0.700 178.138 177.300 0.229 0.000 1.148 69 P CA 1.143 64.429 63.100 0.311 0.000 0.828 69 P CB 0.138 31.827 31.700 -0.019 0.000 0.783 70 N N -0.426 118.344 118.700 0.116 0.000 2.289 70 N HA -0.146 4.594 4.740 -0.000 0.000 0.184 70 N C 1.430 176.958 175.510 0.030 0.000 1.016 70 N CA 0.626 53.710 53.050 0.057 0.000 0.872 70 N CB -0.259 38.241 38.487 0.021 0.000 0.973 70 N HN 0.360 nan 8.380 nan 0.000 0.433 71 E N -0.312 119.908 120.200 0.034 0.000 2.427 71 E HA -0.065 4.285 4.350 -0.000 0.000 0.196 71 E C -0.257 176.060 176.600 -0.473 0.000 1.028 71 E CA 0.604 56.873 56.400 -0.218 0.000 0.864 71 E CB 0.277 29.803 29.700 -0.291 0.000 0.813 71 E HN 0.447 nan 8.360 nan 0.000 0.514 72 Y N -0.492 119.846 120.300 0.063 0.000 2.577 72 Y HA 0.304 4.854 4.550 -0.000 0.000 0.307 72 Y C 0.794 176.715 175.900 0.034 0.000 0.940 72 Y CA -0.370 57.735 58.100 0.007 0.000 1.132 72 Y CB 1.195 39.602 38.460 -0.088 0.000 1.184 72 Y HN -0.002 nan 8.280 nan 0.000 0.611 73 G N 1.307 110.179 108.800 0.121 0.000 2.283 73 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.280 73 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.280 73 G C 0.379 175.339 174.900 0.100 0.000 1.029 73 G CA 0.560 45.719 45.100 0.099 0.000 0.840 73 G HN 0.632 nan 8.290 nan 0.000 0.505 74 N N -1.947 116.825 118.700 0.119 0.000 2.747 74 N HA -0.179 4.561 4.740 -0.000 0.000 0.249 74 N C 0.503 176.098 175.510 0.142 0.000 1.107 74 N CA 1.518 54.630 53.050 0.104 0.000 0.707 74 N CB -1.213 37.302 38.487 0.046 0.000 1.054 74 N HN 0.752 nan 8.380 nan 0.000 0.555 75 I N 0.930 121.636 120.570 0.226 0.000 2.471 75 I HA 0.005 4.175 4.170 -0.000 0.000 0.286 75 I C 1.876 178.268 176.117 0.458 0.000 1.079 75 I CA 0.351 61.816 61.300 0.275 0.000 1.398 75 I CB 0.872 38.989 38.000 0.195 0.000 1.403 75 I HN 0.161 nan 8.210 nan 0.000 0.530 76 T N -0.174 114.588 114.554 0.348 0.000 2.990 76 T HA 0.209 4.559 4.350 -0.000 0.000 0.250 76 T C -0.061 174.905 174.700 0.444 0.000 1.041 76 T CA -0.138 62.139 62.100 0.294 0.000 1.010 76 T CB -0.058 68.878 68.868 0.113 0.000 1.003 76 T HN 0.695 nan 8.240 nan 0.000 0.499 77 D N 0.746 121.432 120.400 0.478 0.000 2.671 77 D HA 0.540 5.180 4.640 -0.000 0.000 0.273 77 D C -0.976 175.550 176.300 0.378 0.000 1.264 77 D CA -1.216 53.024 54.000 0.400 0.000 0.788 77 D CB 0.636 41.516 40.800 0.133 0.000 1.324 77 D HN 0.309 nan 8.370 nan 0.000 0.424 78 F N -2.746 117.300 119.950 0.160 0.000 2.686 78 F HA 0.816 5.343 4.527 -0.000 0.000 0.311 78 F C -1.024 174.809 175.800 0.056 0.000 1.128 78 F CA -1.270 56.762 58.000 0.055 0.000 0.946 78 F CB 1.274 40.250 39.000 -0.041 0.000 1.336 78 F HN 0.151 nan 8.300 nan 0.000 0.457 79 R N 0.843 121.484 120.500 0.234 0.000 2.368 79 R HA 0.737 5.077 4.340 -0.000 0.000 0.302 79 R C -0.738 175.734 176.300 0.286 0.000 1.002 79 R CA -0.465 55.725 56.100 0.151 0.000 0.929 79 R CB 1.554 31.917 30.300 0.106 0.000 1.073 79 R HN 0.892 nan 8.270 nan 0.000 0.464 80 T N 0.344 115.025 114.554 0.212 0.000 2.894 80 T HA 0.269 4.619 4.350 -0.000 0.000 0.309 80 T C -0.858 173.903 174.700 0.102 0.000 1.208 80 T CA -0.569 61.678 62.100 0.244 0.000 1.016 80 T CB 1.208 70.367 68.868 0.485 0.000 1.192 80 T HN 0.519 nan 8.240 nan 0.000 0.491 81 S N 2.108 117.843 115.700 0.058 0.000 2.563 81 S HA 0.250 4.720 4.470 -0.000 0.000 0.294 81 S C 1.685 176.245 174.600 -0.067 0.000 1.279 81 S CA 0.281 58.480 58.200 -0.002 0.000 1.069 81 S CB 0.134 63.322 63.200 -0.019 0.000 0.828 81 S HN 0.903 nan 8.310 nan 0.000 0.497 82 A N 4.806 127.558 122.820 -0.113 0.000 2.125 82 A HA 0.102 4.422 4.320 -0.000 0.000 0.219 82 A C 2.280 179.750 177.584 -0.189 0.000 1.156 82 A CA 1.632 53.516 52.037 -0.254 0.000 0.671 82 A CB -1.060 17.654 19.000 -0.478 0.000 0.794 82 A HN 1.267 nan 8.150 nan 0.000 0.459 83 A N -0.291 122.452 122.820 -0.129 0.000 2.119 83 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 83 A C 1.482 178.976 177.584 -0.150 0.000 1.153 83 A CA 1.486 53.455 52.037 -0.112 0.000 0.692 83 A CB -0.299 18.655 19.000 -0.077 0.000 0.799 83 A HN 0.416 nan 8.150 nan 0.000 0.458 84 D N -0.286 119.983 120.400 -0.219 0.000 2.317 84 D HA 0.115 4.755 4.640 -0.000 0.000 0.211 84 D C 0.798 176.846 176.300 -0.420 0.000 0.966 84 D CA 0.765 54.498 54.000 -0.446 0.000 0.876 84 D CB 0.028 40.429 40.800 -0.665 0.000 0.927 84 D HN 0.723 nan 8.370 nan 0.000 0.519 85 I N -4.572 115.902 120.570 -0.159 0.000 2.934 85 I HA 0.462 4.632 4.170 -0.000 0.000 0.306 85 I C -0.722 175.479 176.117 0.140 0.000 1.110 85 I CA -1.530 59.799 61.300 0.049 0.000 1.019 85 I CB 1.764 39.853 38.000 0.149 0.000 1.227 85 I HN -0.247 nan 8.210 nan 0.000 0.434 86 W N 4.333 125.707 121.300 0.123 0.000 2.210 86 W HA 0.475 5.135 4.660 -0.000 0.000 0.330 86 W C -0.256 176.295 176.519 0.053 0.000 1.334 86 W CA 0.789 58.206 57.345 0.121 0.000 1.227 86 W CB 0.839 30.478 29.460 0.299 0.000 1.178 86 W HN 0.772 nan 8.180 nan 0.000 0.560 87 T N 4.894 118.894 114.554 -0.924 0.000 2.906 87 T HA 0.576 4.926 4.350 -0.000 0.000 0.295 87 T C -2.643 170.976 174.700 -1.801 0.000 1.061 87 T CA -2.162 59.274 62.100 -1.106 0.000 1.000 87 T CB 1.766 70.298 68.868 -0.560 0.000 1.103 87 T HN 0.327 nan 8.240 nan 0.000 0.486 88 P HA 0.247 nan 4.420 nan 0.000 0.278 88 P C -0.440 176.651 177.300 -0.348 0.000 1.238 88 P CA -0.246 62.296 63.100 -0.931 0.000 0.794 88 P CB 0.637 32.026 31.700 -0.518 0.000 0.955 89 D N 2.806 123.161 120.400 -0.075 0.000 3.085 89 D HA 0.053 4.693 4.640 -0.000 0.000 0.243 89 D C 0.158 176.571 176.300 0.189 0.000 1.232 89 D CA -0.303 53.743 54.000 0.077 0.000 0.913 89 D CB -0.496 40.412 40.800 0.180 0.000 1.108 89 D HN 0.090 nan 8.370 nan 0.000 0.468 90 I N 1.311 121.976 120.570 0.159 0.000 2.587 90 I HA 0.094 4.264 4.170 -0.000 0.000 0.284 90 I C 0.487 176.786 176.117 0.302 0.000 1.134 90 I CA 0.330 61.782 61.300 0.254 0.000 1.410 90 I CB 0.255 38.383 38.000 0.213 0.000 1.392 90 I HN 0.037 nan 8.210 nan 0.000 0.545 91 T N 5.182 119.968 114.554 0.387 0.000 2.912 91 T HA 0.575 4.925 4.350 -0.000 0.000 0.299 91 T C -0.007 174.898 174.700 0.341 0.000 1.052 91 T CA -0.584 61.709 62.100 0.321 0.000 0.996 91 T CB 2.006 71.025 68.868 0.252 0.000 1.070 91 T HN 0.679 nan 8.240 nan 0.000 0.465 92 A N 1.807 124.722 122.820 0.159 0.000 2.454 92 A HA 0.398 4.718 4.320 -0.000 0.000 0.260 92 A C 0.326 177.944 177.584 0.058 0.000 1.106 92 A CA -0.052 51.846 52.037 -0.231 0.000 0.780 92 A CB -0.125 18.710 19.000 -0.275 0.000 1.044 92 A HN 0.892 nan 8.150 nan 0.000 0.498 93 Y N 1.604 121.795 120.300 -0.181 0.000 2.516 93 Y HA 0.002 4.552 4.550 -0.000 0.000 0.291 93 Y C 1.831 177.730 175.900 -0.003 0.000 1.131 93 Y CA 0.950 59.069 58.100 0.033 0.000 1.281 93 Y CB -0.031 38.473 38.460 0.074 0.000 1.013 93 Y HN 0.741 nan 8.280 nan 0.000 0.554 94 S N -1.735 114.003 115.700 0.062 0.000 2.977 94 S HA 0.201 4.671 4.470 -0.000 0.000 0.250 94 S C 0.202 174.848 174.600 0.078 0.000 1.005 94 S CA -0.448 57.794 58.200 0.069 0.000 1.081 94 S CB -0.626 62.628 63.200 0.090 0.000 1.018 94 S HN 0.155 nan 8.310 nan 0.000 0.539 95 S N 1.533 117.253 115.700 0.034 0.000 2.573 95 S HA 0.321 4.790 4.470 -0.000 0.000 0.277 95 S C 1.012 175.637 174.600 0.041 0.000 1.346 95 S CA 0.465 58.703 58.200 0.063 0.000 1.034 95 S CB 0.781 63.998 63.200 0.028 0.000 0.879 95 S HN 0.713 nan 8.310 nan 0.000 0.528 96 T N -0.956 113.626 114.554 0.046 0.000 3.004 96 T HA 0.405 4.755 4.350 -0.000 0.000 0.266 96 T C 0.332 175.037 174.700 0.007 0.000 0.986 96 T CA -0.536 61.574 62.100 0.016 0.000 0.902 96 T CB -0.089 68.784 68.868 0.008 0.000 1.118 96 T HN 0.697 nan 8.240 nan 0.000 0.522 97 R N 0.940 121.451 120.500 0.018 0.000 2.739 97 R HA 0.599 4.939 4.340 -0.000 0.000 0.271 97 R C -3.135 173.173 176.300 0.014 0.000 1.010 97 R CA -2.035 54.072 56.100 0.011 0.000 0.897 97 R CB 1.097 31.409 30.300 0.019 0.000 1.236 97 R HN 0.044 nan 8.270 nan 0.000 0.466 98 P HA 0.016 nan 4.420 nan 0.000 0.269 98 P C -0.496 176.824 177.300 0.032 0.000 1.209 98 P CA -0.362 62.740 63.100 0.003 0.000 0.776 98 P CB 0.481 32.177 31.700 -0.007 0.000 0.876 99 V N 3.291 123.233 119.914 0.047 0.000 2.763 99 V HA -0.048 4.072 4.120 -0.000 0.000 0.306 99 V C 0.643 176.765 176.094 0.047 0.000 1.059 99 V CA 0.577 62.922 62.300 0.075 0.000 1.138 99 V CB 0.064 31.944 31.823 0.095 0.000 0.940 99 V HN 0.500 nan 8.190 nan 0.000 0.489 100 Q N 3.004 122.832 119.800 0.047 0.000 2.333 100 Q HA 0.457 4.797 4.340 -0.000 0.000 0.265 100 Q C -0.989 175.015 176.000 0.007 0.000 0.989 100 Q CA -0.572 55.245 55.803 0.024 0.000 0.842 100 Q CB 2.129 30.882 28.738 0.024 0.000 1.262 100 Q HN 0.593 nan 8.270 nan 0.000 0.451 101 V N 4.991 124.904 119.914 -0.002 0.000 2.461 101 V HA 0.108 4.228 4.120 -0.000 0.000 0.275 101 V C 0.724 176.801 176.094 -0.027 0.000 1.047 101 V CA 0.183 62.471 62.300 -0.021 0.000 0.955 101 V CB 0.912 32.732 31.823 -0.005 0.000 0.988 101 V HN 0.788 nan 8.190 nan 0.000 0.471 102 L N 3.792 124.986 121.223 -0.048 0.000 2.731 102 L HA 0.257 4.597 4.340 -0.000 0.000 0.240 102 L C 0.775 177.613 176.870 -0.054 0.000 1.120 102 L CA 0.165 54.979 54.840 -0.044 0.000 0.913 102 L CB 0.518 42.550 42.059 -0.044 0.000 1.213 102 L HN 0.744 nan 8.230 nan 0.000 0.515 103 S N -1.040 114.618 115.700 -0.070 0.000 2.566 103 S HA 0.692 5.162 4.470 -0.000 0.000 0.298 103 S C -2.839 171.738 174.600 -0.038 0.000 1.083 103 S CA -1.620 56.533 58.200 -0.077 0.000 0.978 103 S CB 1.784 64.899 63.200 -0.142 0.000 1.073 103 S HN -0.232 nan 8.310 nan 0.000 0.491 104 P HA 0.138 nan 4.420 nan 0.000 0.266 104 P C -0.690 176.656 177.300 0.078 0.000 1.195 104 P CA -0.095 63.016 63.100 0.019 0.000 0.768 104 P CB 0.223 31.931 31.700 0.013 0.000 0.838 105 Q N 2.678 122.549 119.800 0.117 0.000 2.844 105 Q HA 0.294 4.634 4.340 -0.000 0.000 0.235 105 Q C -0.155 175.952 176.000 0.178 0.000 1.336 105 Q CA 0.297 56.239 55.803 0.232 0.000 1.026 105 Q CB -0.374 28.450 28.738 0.144 0.000 1.513 105 Q HN 0.493 nan 8.270 nan 0.000 0.577 106 I N 0.215 120.931 120.570 0.244 0.000 2.686 106 I HA 0.626 4.796 4.170 -0.000 0.000 0.295 106 I C -0.534 175.711 176.117 0.213 0.000 1.114 106 I CA -0.967 60.417 61.300 0.140 0.000 1.038 106 I CB 2.170 40.223 38.000 0.088 0.000 1.238 106 I HN 0.225 nan 8.210 nan 0.000 0.420 107 A N 4.836 127.714 122.820 0.095 0.000 2.387 107 A HA 0.896 5.216 4.320 -0.000 0.000 0.303 107 A C -1.110 176.461 177.584 -0.021 0.000 1.145 107 A CA -0.617 51.469 52.037 0.082 0.000 0.801 107 A CB 1.815 20.788 19.000 -0.045 0.000 1.342 107 A HN 0.385 nan 8.150 nan 0.000 0.440 108 V N 1.078 120.941 119.914 -0.084 0.000 2.370 108 V HA 0.457 4.577 4.120 -0.000 0.000 0.283 108 V C -0.446 175.485 176.094 -0.271 0.000 1.023 108 V CA -0.412 61.796 62.300 -0.153 0.000 0.857 108 V CB 1.222 32.980 31.823 -0.109 0.000 0.985 108 V HN 0.604 nan 8.190 nan 0.000 0.443 109 V N 4.158 123.805 119.914 -0.445 0.000 2.435 109 V HA 0.563 4.683 4.120 -0.000 0.000 0.290 109 V C 0.288 176.202 176.094 -0.299 0.000 1.030 109 V CA -0.270 61.743 62.300 -0.479 0.000 0.881 109 V CB 1.989 33.369 31.823 -0.738 0.000 0.983 109 V HN 0.934 nan 8.190 nan 0.000 0.445 110 T N 2.028 116.449 114.554 -0.221 0.000 2.918 110 T HA 0.322 4.672 4.350 -0.000 0.000 0.286 110 T C 1.042 175.377 174.700 -0.608 0.000 1.026 110 T CA -0.139 61.815 62.100 -0.242 0.000 1.031 110 T CB 1.293 70.001 68.868 -0.267 0.000 1.046 110 T HN 0.987 nan 8.240 nan 0.000 0.479 111 H N 0.699 119.146 119.070 -1.038 0.000 2.489 111 H HA -0.084 4.472 4.556 -0.000 0.000 0.295 111 H C 1.406 176.203 175.328 -0.885 0.000 1.082 111 H CA 1.809 56.750 56.048 -1.845 0.000 1.295 111 H CB -0.147 28.676 29.762 -1.566 0.000 1.380 111 H HN 0.547 nan 8.280 nan 0.000 0.548 112 D N 0.044 119.807 120.400 -1.063 0.000 2.363 112 D HA 0.027 4.667 4.640 -0.000 0.000 0.226 112 D C 1.670 177.751 176.300 -0.366 0.000 1.020 112 D CA 0.666 54.296 54.000 -0.617 0.000 0.892 112 D CB -0.569 39.891 40.800 -0.567 0.000 0.900 112 D HN 0.702 nan 8.370 nan 0.000 0.531 113 G N 0.197 108.790 108.800 -0.345 0.000 2.157 113 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.248 113 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.248 113 G C 0.279 175.050 174.900 -0.215 0.000 0.979 113 G CA 0.356 45.344 45.100 -0.187 0.000 0.650 113 G HN 0.782 nan 8.290 nan 0.000 0.529 114 S N -0.786 114.744 115.700 -0.284 0.000 2.565 114 S HA 0.746 5.216 4.470 -0.000 0.000 0.274 114 S C -0.023 174.333 174.600 -0.405 0.000 1.309 114 S CA -0.293 57.716 58.200 -0.319 0.000 1.043 114 S CB 2.770 65.806 63.200 -0.273 0.000 0.939 114 S HN 1.071 nan 8.310 nan 0.000 0.504 115 V N 3.159 122.690 119.914 -0.637 0.000 2.540 115 V HA 0.570 4.690 4.120 -0.000 0.000 0.302 115 V C -0.527 175.133 176.094 -0.723 0.000 1.035 115 V CA -0.693 61.142 62.300 -0.775 0.000 0.873 115 V CB 1.561 32.628 31.823 -1.260 0.000 0.992 115 V HN 0.968 nan 8.190 nan 0.000 0.428 116 M N 5.728 125.078 119.600 -0.417 0.000 2.181 116 M HA 0.661 5.141 4.480 -0.000 0.000 0.323 116 M C -1.706 174.558 176.300 -0.059 0.000 1.004 116 M CA -0.569 54.594 55.300 -0.228 0.000 0.941 116 M CB 1.211 33.718 32.600 -0.156 0.000 1.579 116 M HN 0.562 nan 8.290 nan 0.000 0.427 117 F N 6.835 126.684 119.950 -0.167 0.000 2.536 117 F HA 0.635 5.162 4.527 -0.000 0.000 0.322 117 F C -1.458 174.319 175.800 -0.038 0.000 1.144 117 F CA -1.349 56.619 58.000 -0.054 0.000 0.924 117 F CB 1.282 40.343 39.000 0.103 0.000 1.181 117 F HN 0.432 nan 8.300 nan 0.000 0.438 118 I N 8.036 128.336 120.570 -0.450 0.000 2.778 118 I HA 0.227 4.397 4.170 -0.000 0.000 0.285 118 I C -2.588 173.166 176.117 -0.606 0.000 1.236 118 I CA -1.817 59.211 61.300 -0.452 0.000 1.089 118 I CB 0.374 38.157 38.000 -0.362 0.000 1.601 118 I HN 0.278 nan 8.210 nan 0.000 0.573 119 P HA 0.259 nan 4.420 nan 0.000 0.276 119 P C -0.166 176.921 177.300 -0.355 0.000 1.253 119 P CA -0.009 62.734 63.100 -0.595 0.000 0.766 119 P CB 1.476 32.815 31.700 -0.602 0.000 0.845 120 A N 4.584 127.244 122.820 -0.266 0.000 2.310 120 A HA 0.595 4.915 4.320 -0.000 0.000 0.299 120 A C 0.140 177.593 177.584 -0.217 0.000 1.147 120 A CA -0.203 51.718 52.037 -0.193 0.000 0.818 120 A CB 0.625 19.566 19.000 -0.097 0.000 1.096 120 A HN 0.658 nan 8.150 nan 0.000 0.495 121 Q N 1.400 121.026 119.800 -0.289 0.000 2.522 121 Q HA 0.428 4.768 4.340 -0.000 0.000 0.285 121 Q C -1.465 174.508 176.000 -0.045 0.000 0.982 121 Q CA -0.837 54.859 55.803 -0.179 0.000 0.805 121 Q CB 1.504 30.126 28.738 -0.193 0.000 1.457 121 Q HN 0.753 nan 8.270 nan 0.000 0.394 122 R N 1.295 121.828 120.500 0.056 0.000 2.295 122 R HA 0.593 4.933 4.340 -0.000 0.000 0.324 122 R C -1.360 175.055 176.300 0.191 0.000 0.968 122 R CA -0.587 55.594 56.100 0.136 0.000 0.837 122 R CB 0.881 31.229 30.300 0.080 0.000 1.133 122 R HN 0.624 nan 8.270 nan 0.000 0.450 123 L N 2.987 124.386 121.223 0.293 0.000 2.333 123 L HA 0.441 4.781 4.340 -0.000 0.000 0.280 123 L C -1.137 175.891 176.870 0.263 0.000 1.004 123 L CA 0.024 55.048 54.840 0.306 0.000 0.820 123 L CB 2.298 44.615 42.059 0.432 0.000 1.247 123 L HN 0.513 nan 8.230 nan 0.000 0.416 124 S N 5.531 121.343 115.700 0.186 0.000 2.438 124 S HA 0.732 5.202 4.470 -0.000 0.000 0.293 124 S C -0.728 173.983 174.600 0.186 0.000 1.141 124 S CA -0.327 57.944 58.200 0.118 0.000 1.080 124 S CB 0.246 63.472 63.200 0.043 0.000 0.978 124 S HN 0.508 nan 8.310 nan 0.000 0.479 125 F N 0.061 119.991 119.950 -0.032 0.000 2.650 125 F HA 0.676 5.203 4.527 -0.000 0.000 0.320 125 F C -0.757 175.018 175.800 -0.042 0.000 1.091 125 F CA -1.671 56.300 58.000 -0.049 0.000 0.962 125 F CB 0.974 39.923 39.000 -0.086 0.000 1.363 125 F HN 0.247 nan 8.300 nan 0.000 0.482 126 M N 3.027 122.676 119.600 0.082 0.000 2.251 126 M HA 0.334 4.813 4.480 -0.000 0.000 0.346 126 M C -0.851 175.409 176.300 -0.066 0.000 1.499 126 M CA 0.104 55.398 55.300 -0.011 0.000 1.128 126 M CB 0.333 32.971 32.600 0.064 0.000 1.809 126 M HN 0.710 nan 8.290 nan 0.000 0.464 127 c N 4.053 122.540 118.600 -0.188 0.000 2.817 127 c HA 0.291 4.861 4.570 -0.000 0.000 0.385 127 c C -1.194 172.842 174.090 -0.090 0.000 1.050 127 c CA -0.974 55.256 56.329 -0.165 0.000 1.245 127 c CB 1.200 43.442 42.510 -0.447 0.000 1.706 127 c HN 0.864 nan 8.230 nan 0.000 0.488 128 D N 6.869 127.253 120.400 -0.027 0.000 2.339 128 D HA 0.377 5.017 4.640 -0.000 0.000 0.241 128 D C -1.428 174.859 176.300 -0.021 0.000 1.183 128 D CA -1.723 52.263 54.000 -0.023 0.000 0.859 128 D CB 1.545 42.336 40.800 -0.016 0.000 1.067 128 D HN 0.522 nan 8.370 nan 0.000 0.484 129 P HA 0.075 nan 4.420 nan 0.000 0.256 129 P C -0.204 177.039 177.300 -0.094 0.000 1.384 129 P CA -0.260 62.808 63.100 -0.053 0.000 0.879 129 P CB -0.211 31.499 31.700 0.016 0.000 1.403 130 T N 0.544 115.056 114.554 -0.069 0.000 2.934 130 T HA 0.319 4.668 4.350 -0.000 0.000 0.306 130 T C 1.520 176.162 174.700 -0.096 0.000 1.042 130 T CA 1.346 63.409 62.100 -0.062 0.000 1.145 130 T CB -0.008 68.835 68.868 -0.041 0.000 0.982 130 T HN 0.370 nan 8.240 nan 0.000 0.544 131 G N 1.726 110.477 108.800 -0.081 0.000 2.175 131 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.244 131 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.244 131 G C 1.047 175.872 174.900 -0.125 0.000 0.982 131 G CA 0.204 45.248 45.100 -0.093 0.000 0.641 131 G HN 0.685 nan 8.290 nan 0.000 0.527 132 V N 1.972 121.799 119.914 -0.145 0.000 2.626 132 V HA -0.017 4.103 4.120 -0.000 0.000 0.252 132 V C 2.132 178.214 176.094 -0.020 0.000 1.067 132 V CA 2.723 64.939 62.300 -0.140 0.000 1.081 132 V CB -0.141 31.627 31.823 -0.091 0.000 0.686 132 V HN 0.677 nan 8.190 nan 0.000 0.468 133 D N -0.128 120.266 120.400 -0.009 0.000 2.352 133 D HA 0.066 4.706 4.640 -0.000 0.000 0.236 133 D C 0.540 176.831 176.300 -0.015 0.000 1.148 133 D CA 0.636 54.637 54.000 0.001 0.000 0.844 133 D CB -0.133 40.672 40.800 0.007 0.000 0.933 133 D HN 0.580 nan 8.370 nan 0.000 0.507 134 S N -1.804 113.878 115.700 -0.029 0.000 2.671 134 S HA 0.321 4.791 4.470 -0.000 0.000 0.299 134 S C 0.782 175.363 174.600 -0.031 0.000 1.116 134 S CA -0.820 57.362 58.200 -0.029 0.000 0.912 134 S CB 2.514 65.692 63.200 -0.036 0.000 1.130 134 S HN -0.079 nan 8.310 nan 0.000 0.501 135 E N 0.301 120.486 120.200 -0.025 0.000 2.150 135 E HA -0.139 4.210 4.350 -0.000 0.000 0.193 135 E C 1.158 177.741 176.600 -0.029 0.000 0.985 135 E CA 1.296 57.682 56.400 -0.022 0.000 0.814 135 E CB -0.058 29.632 29.700 -0.017 0.000 0.752 135 E HN 0.738 nan 8.360 nan 0.000 0.466 136 E N -0.402 119.776 120.200 -0.037 0.000 2.208 136 E HA 0.062 4.412 4.350 -0.000 0.000 0.193 136 E C 1.033 177.593 176.600 -0.067 0.000 0.988 136 E CA 0.630 57.004 56.400 -0.043 0.000 0.828 136 E CB -0.170 29.506 29.700 -0.041 0.000 0.763 136 E HN 0.332 nan 8.360 nan 0.000 0.478 137 G N 0.296 109.042 108.800 -0.090 0.000 2.693 137 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.226 137 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.226 137 G C -0.234 174.528 174.900 -0.231 0.000 1.354 137 G CA -0.538 44.464 45.100 -0.163 0.000 0.873 137 G HN 0.633 nan 8.290 nan 0.000 0.562 138 A N -1.188 121.371 122.820 -0.436 0.000 2.337 138 A HA 0.941 5.261 4.320 -0.000 0.000 0.331 138 A C 0.135 177.514 177.584 -0.342 0.000 1.137 138 A CA 0.562 52.326 52.037 -0.455 0.000 0.807 138 A CB 1.792 20.364 19.000 -0.712 0.000 1.250 138 A HN 1.600 nan 8.150 nan 0.000 0.468 139 T N 0.679 115.158 114.554 -0.125 0.000 2.841 139 T HA 0.557 4.907 4.350 -0.000 0.000 0.285 139 T C -0.848 173.918 174.700 0.109 0.000 0.991 139 T CA -0.183 61.933 62.100 0.026 0.000 0.966 139 T CB 0.705 69.580 68.868 0.011 0.000 0.962 139 T HN 0.754 nan 8.240 nan 0.000 0.438 140 c N 2.145 120.882 118.600 0.227 0.000 2.971 140 c HA 1.014 5.584 4.570 -0.000 0.000 0.310 140 c C -0.310 173.901 174.090 0.202 0.000 1.285 140 c CA -0.612 55.865 56.329 0.245 0.000 1.593 140 c CB 1.474 44.197 42.510 0.355 0.000 2.076 140 c HN 1.072 nan 8.230 nan 0.000 0.472 141 A N 0.573 123.503 122.820 0.184 0.000 2.520 141 A HA 0.857 5.177 4.320 -0.000 0.000 0.298 141 A C -1.565 175.980 177.584 -0.066 0.000 1.051 141 A CA -0.441 51.611 52.037 0.025 0.000 0.690 141 A CB 1.607 20.612 19.000 0.008 0.000 1.281 141 A HN 1.442 nan 8.150 nan 0.000 0.402 142 V N 2.228 121.953 119.914 -0.314 0.000 2.733 142 V HA 0.568 4.688 4.120 -0.000 0.000 0.306 142 V C -1.076 174.702 176.094 -0.526 0.000 1.084 142 V CA -0.717 61.276 62.300 -0.512 0.000 0.905 142 V CB 1.957 33.142 31.823 -1.063 0.000 1.010 142 V HN 0.930 nan 8.190 nan 0.000 0.424 143 K N 5.802 125.909 120.400 -0.489 0.000 2.118 143 K HA 0.671 4.991 4.320 -0.000 0.000 0.267 143 K C -1.533 174.606 176.600 -0.768 0.000 0.991 143 K CA -0.168 55.834 56.287 -0.475 0.000 0.916 143 K CB 1.586 33.822 32.500 -0.440 0.000 1.041 143 K HN 0.542 nan 8.250 nan 0.000 0.455 144 F N 0.196 119.957 119.950 -0.315 0.000 2.547 144 F HA 0.593 5.120 4.527 -0.000 0.000 0.316 144 F C 0.541 176.268 175.800 -0.122 0.000 1.121 144 F CA -0.535 57.392 58.000 -0.122 0.000 0.911 144 F CB 2.593 41.697 39.000 0.173 0.000 1.179 144 F HN 0.684 nan 8.300 nan 0.000 0.443 145 G N 0.333 109.236 108.800 0.172 0.000 2.550 145 G HA2 0.395 4.354 3.960 -0.000 0.000 0.293 145 G HA3 0.395 4.354 3.960 -0.000 0.000 0.293 145 G C -1.592 173.616 174.900 0.514 0.000 1.402 145 G CA -0.914 44.367 45.100 0.303 0.000 0.784 145 G HN 0.577 nan 8.290 nan 0.000 0.482 146 S N -0.512 115.474 115.700 0.478 0.000 2.549 146 S HA 0.088 4.558 4.470 -0.000 0.000 0.286 146 S C 1.001 175.950 174.600 0.580 0.000 1.314 146 S CA -0.049 58.453 58.200 0.504 0.000 1.062 146 S CB 0.230 63.723 63.200 0.488 0.000 0.865 146 S HN 0.562 nan 8.310 nan 0.000 0.498 147 W N 4.395 125.844 121.300 0.248 0.000 2.453 147 W HA -0.016 4.644 4.660 -0.000 0.000 0.289 147 W C 1.388 177.933 176.519 0.044 0.000 1.215 147 W CA 1.422 58.800 57.345 0.056 0.000 1.297 147 W CB 0.067 29.526 29.460 -0.002 0.000 1.113 147 W HN 0.733 nan 8.180 nan 0.000 0.551 148 V N -3.344 116.703 119.914 0.222 0.000 3.604 148 V HA 0.252 4.372 4.120 -0.000 0.000 0.277 148 V C -0.489 175.620 176.094 0.026 0.000 1.399 148 V CA -0.064 62.250 62.300 0.022 0.000 1.034 148 V CB -0.800 30.964 31.823 -0.098 0.000 0.824 148 V HN -0.039 nan 8.190 nan 0.000 0.439 149 Y N 2.494 122.951 120.300 0.261 0.000 2.341 149 Y HA 0.702 5.252 4.550 -0.000 0.000 0.337 149 Y C 1.080 176.903 175.900 -0.129 0.000 1.014 149 Y CA -0.035 58.126 58.100 0.101 0.000 1.111 149 Y CB 1.723 40.259 38.460 0.127 0.000 1.194 149 Y HN 0.294 nan 8.280 nan 0.000 0.462 150 S N 0.968 116.471 115.700 -0.328 0.000 2.641 150 S HA 0.257 4.727 4.470 -0.000 0.000 0.261 150 S C 1.537 176.005 174.600 -0.220 0.000 1.257 150 S CA -0.181 57.548 58.200 -0.785 0.000 0.983 150 S CB 0.838 63.572 63.200 -0.777 0.000 0.990 150 S HN 0.920 nan 8.310 nan 0.000 0.572 151 G N -0.380 108.307 108.800 -0.188 0.000 2.509 151 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.218 151 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.218 151 G C 0.752 175.795 174.900 0.238 0.000 1.124 151 G CA 0.176 45.302 45.100 0.044 0.000 0.776 151 G HN 0.601 nan 8.290 nan 0.000 0.547 152 F N 0.717 120.620 119.950 -0.078 0.000 2.502 152 F HA 0.180 4.707 4.527 -0.000 0.000 0.298 152 F C 2.268 178.051 175.800 -0.029 0.000 1.111 152 F CA 0.458 58.433 58.000 -0.042 0.000 1.445 152 F CB 0.085 39.063 39.000 -0.037 0.000 1.081 152 F HN 0.229 nan 8.300 nan 0.000 0.558 153 E N -0.837 119.457 120.200 0.157 0.000 2.288 153 E HA 0.280 4.630 4.350 -0.000 0.000 0.200 153 E C 0.171 176.750 176.600 -0.035 0.000 0.880 153 E CA 0.380 56.816 56.400 0.061 0.000 0.971 153 E CB 0.805 30.609 29.700 0.173 0.000 0.954 153 E HN 0.059 nan 8.360 nan 0.000 0.489 154 I N 1.753 122.338 120.570 0.026 0.000 2.411 154 I HA 0.259 4.429 4.170 -0.000 0.000 0.284 154 I C -0.956 175.211 176.117 0.083 0.000 1.012 154 I CA -0.816 60.507 61.300 0.037 0.000 1.119 154 I CB 1.553 39.599 38.000 0.077 0.000 1.261 154 I HN -0.020 nan 8.210 nan 0.000 0.448 155 D N 6.595 127.040 120.400 0.075 0.000 2.277 155 D HA 0.646 5.286 4.640 -0.000 0.000 0.250 155 D C -0.880 175.477 176.300 0.096 0.000 1.032 155 D CA -0.110 53.941 54.000 0.084 0.000 0.947 155 D CB 1.668 42.508 40.800 0.067 0.000 1.159 155 D HN 0.276 nan 8.370 nan 0.000 0.460 156 L N 1.477 122.759 121.223 0.098 0.000 2.341 156 L HA 0.566 4.906 4.340 -0.000 0.000 0.267 156 L C -0.038 176.882 176.870 0.084 0.000 1.009 156 L CA -0.923 53.978 54.840 0.103 0.000 0.819 156 L CB 1.983 44.114 42.059 0.119 0.000 1.323 156 L HN 0.394 nan 8.230 nan 0.000 0.425 157 K N -0.121 120.326 120.400 0.079 0.000 2.512 157 K HA 0.748 5.068 4.320 -0.000 0.000 0.263 157 K C -1.127 175.508 176.600 0.058 0.000 0.966 157 K CA -0.658 55.667 56.287 0.064 0.000 0.851 157 K CB 2.363 34.895 32.500 0.053 0.000 1.395 157 K HN 0.593 nan 8.250 nan 0.000 0.440 158 T N -1.639 112.946 114.554 0.052 0.000 2.918 158 T HA 0.300 4.650 4.350 -0.000 0.000 0.286 158 T C -0.048 174.671 174.700 0.032 0.000 1.026 158 T CA -0.690 61.437 62.100 0.044 0.000 1.031 158 T CB 1.476 70.380 68.868 0.060 0.000 1.046 158 T HN 0.538 nan 8.240 nan 0.000 0.479 159 D N 0.352 120.766 120.400 0.023 0.000 2.249 159 D HA 0.137 4.777 4.640 -0.000 0.000 0.205 159 D C 0.733 177.046 176.300 0.021 0.000 0.962 159 D CA 1.002 55.013 54.000 0.017 0.000 0.860 159 D CB 0.596 41.402 40.800 0.010 0.000 0.955 159 D HN 0.698 nan 8.370 nan 0.000 0.505 160 T N -0.502 114.068 114.554 0.027 0.000 2.840 160 T HA 0.079 4.429 4.350 -0.000 0.000 0.317 160 T C -0.610 174.113 174.700 0.038 0.000 1.401 160 T CA -0.725 61.392 62.100 0.028 0.000 1.028 160 T CB 1.745 70.627 68.868 0.023 0.000 1.317 160 T HN -0.082 nan 8.240 nan 0.000 0.495 161 D N 1.284 121.704 120.400 0.034 0.000 2.349 161 D HA -0.018 4.622 4.640 -0.000 0.000 0.215 161 D C 0.507 176.828 176.300 0.034 0.000 1.016 161 D CA -0.062 53.960 54.000 0.037 0.000 0.870 161 D CB 0.440 41.257 40.800 0.028 0.000 0.917 161 D HN 0.509 nan 8.370 nan 0.000 0.524 162 Q N 1.696 121.515 119.800 0.031 0.000 2.349 162 Q HA 0.285 4.624 4.340 -0.000 0.000 0.254 162 Q C -0.648 175.372 176.000 0.034 0.000 0.980 162 Q CA -0.477 55.341 55.803 0.026 0.000 0.924 162 Q CB 1.559 30.309 28.738 0.020 0.000 1.209 162 Q HN -0.069 nan 8.270 nan 0.000 0.445 163 V N 3.709 123.644 119.914 0.035 0.000 2.763 163 V HA -0.089 4.031 4.120 -0.000 0.000 0.306 163 V C 0.358 176.469 176.094 0.029 0.000 1.059 163 V CA 0.247 62.574 62.300 0.045 0.000 1.138 163 V CB 0.949 32.788 31.823 0.027 0.000 0.940 163 V HN 0.782 nan 8.190 nan 0.000 0.489 164 D N 3.984 124.400 120.400 0.027 0.000 2.336 164 D HA 0.194 4.833 4.640 -0.000 0.000 0.249 164 D C 0.422 176.734 176.300 0.020 0.000 1.213 164 D CA 0.180 54.189 54.000 0.015 0.000 0.870 164 D CB 0.693 41.493 40.800 -0.000 0.000 1.076 164 D HN 0.451 nan 8.370 nan 0.000 0.483 165 L N 2.718 123.961 121.223 0.034 0.000 2.808 165 L HA 0.107 4.447 4.340 -0.000 0.000 0.246 165 L C 1.903 178.833 176.870 0.099 0.000 1.153 165 L CA -0.163 54.715 54.840 0.063 0.000 0.956 165 L CB 0.213 42.277 42.059 0.009 0.000 1.270 165 L HN 0.255 nan 8.230 nan 0.000 0.528 166 S N -0.380 115.364 115.700 0.072 0.000 2.447 166 S HA -0.086 4.384 4.470 -0.000 0.000 0.233 166 S C 1.753 176.410 174.600 0.095 0.000 1.006 166 S CA 1.099 59.344 58.200 0.075 0.000 0.957 166 S CB 0.077 63.311 63.200 0.058 0.000 0.773 166 S HN 0.303 nan 8.310 nan 0.000 0.507 167 S N 0.106 115.867 115.700 0.103 0.000 2.575 167 S HA 0.293 4.763 4.470 -0.000 0.000 0.237 167 S C -0.154 174.526 174.600 0.133 0.000 0.975 167 S CA -0.543 57.720 58.200 0.106 0.000 0.960 167 S CB 0.014 63.267 63.200 0.088 0.000 0.822 167 S HN 0.555 nan 8.310 nan 0.000 0.472 168 Y N 2.149 122.485 120.300 0.059 0.000 2.411 168 Y HA 0.213 4.763 4.550 -0.000 0.000 0.333 168 Y C -0.012 175.970 175.900 0.136 0.000 1.186 168 Y CA -0.785 57.367 58.100 0.086 0.000 1.381 168 Y CB 0.238 38.734 38.460 0.061 0.000 1.273 168 Y HN 0.268 nan 8.280 nan 0.000 0.546 169 Y N 6.036 125.987 120.300 -0.582 0.000 2.605 169 Y HA 0.276 4.826 4.550 -0.000 0.000 0.336 169 Y C 0.840 176.677 175.900 -0.104 0.000 1.111 169 Y CA -0.495 57.418 58.100 -0.312 0.000 1.422 169 Y CB 0.619 38.864 38.460 -0.359 0.000 1.193 169 Y HN 0.776 nan 8.280 nan 0.000 0.526 170 A N 3.473 126.074 122.820 -0.365 0.000 2.119 170 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 170 A C 1.669 179.000 177.584 -0.422 0.000 1.153 170 A CA 1.465 53.354 52.037 -0.248 0.000 0.692 170 A CB -0.238 18.689 19.000 -0.122 0.000 0.799 170 A HN 0.627 nan 8.150 nan 0.000 0.458 171 S N -0.255 114.847 115.700 -0.996 0.000 2.601 171 S HA 0.210 4.680 4.470 -0.000 0.000 0.244 171 S C 0.574 174.882 174.600 -0.488 0.000 1.001 171 S CA -0.034 57.768 58.200 -0.662 0.000 0.984 171 S CB -0.098 62.809 63.200 -0.488 0.000 0.842 171 S HN 0.509 nan 8.310 nan 0.000 0.474 172 S N 1.805 117.276 115.700 -0.381 0.000 2.566 172 S HA 0.071 4.541 4.470 -0.000 0.000 0.280 172 S C 1.419 176.052 174.600 0.055 0.000 1.343 172 S CA -0.161 58.098 58.200 0.099 0.000 1.036 172 S CB 0.415 63.754 63.200 0.233 0.000 0.866 172 S HN 0.199 nan 8.310 nan 0.000 0.526 173 K N 2.094 122.519 120.400 0.043 0.000 2.280 173 K HA -0.036 4.284 4.320 -0.000 0.000 0.202 173 K C -0.315 176.013 176.600 -0.453 0.000 1.047 173 K CA 1.211 57.365 56.287 -0.220 0.000 0.942 173 K CB -0.270 32.042 32.500 -0.313 0.000 0.739 173 K HN 0.655 nan 8.250 nan 0.000 0.457 174 Y N 1.269 121.688 120.300 0.198 0.000 2.364 174 Y HA 0.174 4.724 4.550 -0.000 0.000 0.340 174 Y C 0.262 176.316 175.900 0.257 0.000 0.975 174 Y CA -1.429 56.816 58.100 0.242 0.000 1.089 174 Y CB 1.313 39.957 38.460 0.307 0.000 1.192 174 Y HN -0.007 nan 8.280 nan 0.000 0.454 175 E N 2.805 123.172 120.200 0.278 0.000 2.277 175 E HA 0.487 4.837 4.350 -0.000 0.000 0.274 175 E C -1.010 175.622 176.600 0.054 0.000 1.022 175 E CA -0.759 55.721 56.400 0.132 0.000 0.853 175 E CB 1.397 31.141 29.700 0.073 0.000 1.086 175 E HN 0.362 nan 8.360 nan 0.000 0.397 176 I N 3.962 124.413 120.570 -0.199 0.000 2.342 176 I HA 0.052 4.222 4.170 -0.000 0.000 0.291 176 I C 1.082 177.151 176.117 -0.080 0.000 1.010 176 I CA -0.382 60.809 61.300 -0.181 0.000 1.308 176 I CB 0.884 38.618 38.000 -0.443 0.000 1.400 176 I HN 0.812 nan 8.210 nan 0.000 0.488 177 L N 4.195 125.415 121.223 -0.007 0.000 2.102 177 L HA 0.015 4.355 4.340 -0.000 0.000 0.202 177 L C 0.806 177.666 176.870 -0.016 0.000 1.076 177 L CA 0.820 55.655 54.840 -0.008 0.000 0.761 177 L CB -0.080 41.982 42.059 0.005 0.000 0.921 177 L HN 0.811 nan 8.230 nan 0.000 0.444 178 S N -1.449 114.246 115.700 -0.009 0.000 2.565 178 S HA 0.782 5.252 4.470 -0.000 0.000 0.269 178 S C -1.053 173.540 174.600 -0.012 0.000 1.153 178 S CA -0.456 57.737 58.200 -0.013 0.000 0.835 178 S CB 2.459 65.657 63.200 -0.003 0.000 1.122 178 S HN 0.106 nan 8.310 nan 0.000 0.462 179 A N 1.460 124.268 122.820 -0.020 0.000 2.437 179 A HA 0.862 5.182 4.320 -0.000 0.000 0.293 179 A C -0.222 177.353 177.584 -0.016 0.000 1.038 179 A CA -0.344 51.678 52.037 -0.025 0.000 0.708 179 A CB 1.270 20.243 19.000 -0.045 0.000 1.251 179 A HN 1.751 nan 8.150 nan 0.000 0.409 180 T N -0.231 114.312 114.554 -0.018 0.000 2.924 180 T HA 0.771 5.121 4.350 -0.000 0.000 0.291 180 T C -0.748 173.946 174.700 -0.010 0.000 1.045 180 T CA -0.654 61.444 62.100 -0.004 0.000 1.015 180 T CB 1.656 70.525 68.868 0.001 0.000 1.103 180 T HN 1.024 nan 8.240 nan 0.000 0.496 181 Q N 0.589 120.404 119.800 0.026 0.000 2.294 181 Q HA 0.586 4.926 4.340 -0.000 0.000 0.264 181 Q C -1.614 174.425 176.000 0.066 0.000 0.992 181 Q CA -0.862 54.974 55.803 0.056 0.000 0.747 181 Q CB 1.746 30.583 28.738 0.165 0.000 1.262 181 Q HN 0.624 nan 8.270 nan 0.000 0.452 182 T N 2.114 116.700 114.554 0.052 0.000 2.841 182 T HA 0.377 4.727 4.350 -0.000 0.000 0.285 182 T C -0.619 174.114 174.700 0.056 0.000 0.991 182 T CA -0.717 61.412 62.100 0.048 0.000 0.966 182 T CB 1.616 70.501 68.868 0.028 0.000 0.962 182 T HN 0.556 nan 8.240 nan 0.000 0.438 183 R N 2.615 123.152 120.500 0.062 0.000 2.522 183 R HA 0.198 4.538 4.340 -0.000 0.000 0.284 183 R C -0.396 175.933 176.300 0.048 0.000 1.032 183 R CA 0.381 56.519 56.100 0.063 0.000 1.049 183 R CB 0.384 30.722 30.300 0.062 0.000 0.956 183 R HN 0.653 nan 8.270 nan 0.000 0.422 184 Q N 2.007 121.835 119.800 0.047 0.000 2.495 184 Q HA 0.445 4.785 4.340 -0.000 0.000 0.287 184 Q C -1.416 174.610 176.000 0.043 0.000 1.078 184 Q CA -1.135 54.691 55.803 0.039 0.000 0.793 184 Q CB 2.854 31.608 28.738 0.027 0.000 1.459 184 Q HN 0.326 nan 8.270 nan 0.000 0.422 185 V N 1.970 121.903 119.914 0.031 0.000 2.417 185 V HA 0.318 4.438 4.120 -0.000 0.000 0.291 185 V C -0.702 175.366 176.094 -0.044 0.000 1.024 185 V CA -0.746 61.551 62.300 -0.005 0.000 0.861 185 V CB 1.556 33.376 31.823 -0.005 0.000 0.985 185 V HN 0.603 nan 8.190 nan 0.000 0.436 186 Q N 3.733 123.475 119.800 -0.098 0.000 2.331 186 Q HA 0.488 4.828 4.340 -0.000 0.000 0.267 186 Q C -0.813 174.941 176.000 -0.411 0.000 1.006 186 Q CA -0.451 55.216 55.803 -0.226 0.000 0.818 186 Q CB 2.121 30.707 28.738 -0.254 0.000 1.276 186 Q HN 0.721 nan 8.270 nan 0.000 0.450 187 H N 2.352 121.248 119.070 -0.292 0.000 2.489 187 H HA 0.356 4.912 4.556 -0.000 0.000 0.322 187 H C -0.723 174.368 175.328 -0.394 0.000 1.091 187 H CA -0.068 55.850 56.048 -0.217 0.000 1.291 187 H CB 0.891 30.590 29.762 -0.105 0.000 1.436 187 H HN 0.512 nan 8.280 nan 0.000 0.480 188 Y N 0.036 120.398 120.300 0.104 0.000 2.446 188 Y HA 0.006 4.556 4.550 -0.000 0.000 0.345 188 Y C 1.649 177.554 175.900 0.008 0.000 0.984 188 Y CA -0.719 57.387 58.100 0.010 0.000 1.058 188 Y CB 1.831 40.232 38.460 -0.099 0.000 1.220 188 Y HN 0.635 nan 8.280 nan 0.000 0.455 189 S N -0.825 114.968 115.700 0.156 0.000 2.400 189 S HA -0.254 4.216 4.470 -0.000 0.000 0.232 189 S C 1.908 176.538 174.600 0.050 0.000 1.025 189 S CA 1.367 59.612 58.200 0.076 0.000 0.993 189 S CB -1.145 62.083 63.200 0.047 0.000 0.808 189 S HN 0.923 nan 8.310 nan 0.000 0.478 190 C N 0.895 120.215 119.300 0.034 0.000 2.429 190 C HA 0.224 4.684 4.460 -0.000 0.000 0.277 190 C C 1.355 176.348 174.990 0.004 0.000 1.262 190 C CA -0.845 58.160 59.018 -0.022 0.000 1.733 190 C CB -1.901 25.768 27.740 -0.119 0.000 2.010 190 C HN 0.641 nan 8.230 nan 0.000 0.483 191 C N 0.974 120.308 119.300 0.057 0.000 2.634 191 C HA 0.553 5.013 4.460 -0.000 0.000 0.313 191 C C -1.008 174.017 174.990 0.058 0.000 1.198 191 C CA -0.621 58.441 59.018 0.073 0.000 1.605 191 C CB 1.515 29.367 27.740 0.187 0.000 2.196 191 C HN 0.383 nan 8.230 nan 0.000 0.486 192 P HA 0.025 nan 4.420 nan 0.000 0.231 192 P C -0.148 177.090 177.300 -0.103 0.000 1.168 192 P CA 1.068 64.147 63.100 -0.035 0.000 0.779 192 P CB 0.463 32.132 31.700 -0.051 0.000 0.844 193 E N 1.028 121.116 120.200 -0.187 0.000 2.256 193 E HA 0.414 4.764 4.350 -0.000 0.000 0.267 193 E C -2.560 173.896 176.600 -0.241 0.000 0.892 193 E CA -2.662 53.499 56.400 -0.399 0.000 0.775 193 E CB 1.196 30.418 29.700 -0.797 0.000 1.207 193 E HN 0.069 nan 8.360 nan 0.000 0.420 194 P HA 0.059 nan 4.420 nan 0.000 0.274 194 P C -1.196 176.004 177.300 -0.167 0.000 1.246 194 P CA -0.118 62.823 63.100 -0.265 0.000 0.795 194 P CB 0.529 31.845 31.700 -0.640 0.000 1.006 195 Y N -0.300 119.990 120.300 -0.017 0.000 2.446 195 Y HA 0.386 4.936 4.550 -0.000 0.000 0.338 195 Y C 0.653 176.623 175.900 0.117 0.000 1.055 195 Y CA -1.010 57.164 58.100 0.123 0.000 1.101 195 Y CB 1.441 40.070 38.460 0.283 0.000 1.221 195 Y HN 0.071 nan 8.280 nan 0.000 0.460 196 I N 2.394 123.119 120.570 0.258 0.000 2.460 196 I HA 0.322 4.492 4.170 -0.000 0.000 0.298 196 I C -0.665 175.568 176.117 0.193 0.000 0.989 196 I CA -0.813 60.594 61.300 0.177 0.000 1.173 196 I CB 1.226 39.302 38.000 0.127 0.000 1.338 196 I HN 0.728 nan 8.210 nan 0.000 0.456 197 D N 3.473 123.936 120.400 0.104 0.000 2.596 197 D HA 0.559 5.199 4.640 -0.000 0.000 0.234 197 D C -1.393 174.940 176.300 0.055 0.000 1.181 197 D CA -0.604 53.405 54.000 0.016 0.000 0.856 197 D CB 2.051 42.719 40.800 -0.220 0.000 1.498 197 D HN 0.129 nan 8.370 nan 0.000 0.446 198 V N 1.467 121.445 119.914 0.107 0.000 2.370 198 V HA 0.416 4.536 4.120 -0.000 0.000 0.283 198 V C -0.375 175.783 176.094 0.107 0.000 1.023 198 V CA -0.833 61.559 62.300 0.154 0.000 0.857 198 V CB 0.990 32.983 31.823 0.283 0.000 0.985 198 V HN 0.624 nan 8.190 nan 0.000 0.443 199 N N 4.152 122.869 118.700 0.029 0.000 2.414 199 N HA 0.326 5.066 4.740 -0.000 0.000 0.256 199 N C -0.893 174.574 175.510 -0.071 0.000 1.029 199 N CA -0.395 52.630 53.050 -0.041 0.000 0.948 199 N CB 1.224 39.690 38.487 -0.035 0.000 1.102 199 N HN 0.585 nan 8.380 nan 0.000 0.496 200 L N 5.375 126.499 121.223 -0.164 0.000 2.255 200 L HA 0.487 4.827 4.340 -0.000 0.000 0.289 200 L C -1.240 175.520 176.870 -0.184 0.000 1.046 200 L CA -0.465 54.215 54.840 -0.267 0.000 0.816 200 L CB 0.781 42.516 42.059 -0.540 0.000 1.197 200 L HN 0.256 nan 8.230 nan 0.000 0.427 201 V N 6.164 126.016 119.914 -0.104 0.000 2.384 201 V HA 0.542 4.662 4.120 -0.000 0.000 0.287 201 V C -0.383 175.702 176.094 -0.016 0.000 1.020 201 V CA -0.613 61.663 62.300 -0.041 0.000 0.850 201 V CB 1.751 33.566 31.823 -0.014 0.000 0.987 201 V HN 0.502 nan 8.190 nan 0.000 0.436 202 V N 5.444 125.382 119.914 0.040 0.000 2.444 202 V HA 0.465 4.585 4.120 -0.000 0.000 0.294 202 V C -0.174 176.046 176.094 0.210 0.000 1.022 202 V CA -0.988 61.362 62.300 0.083 0.000 0.850 202 V CB 1.883 33.730 31.823 0.041 0.000 0.992 202 V HN 0.803 nan 8.190 nan 0.000 0.426 203 K N 5.571 126.066 120.400 0.158 0.000 2.213 203 K HA 0.761 5.081 4.320 -0.000 0.000 0.270 203 K C -0.972 175.759 176.600 0.218 0.000 1.002 203 K CA -0.290 56.085 56.287 0.145 0.000 0.868 203 K CB 1.637 34.162 32.500 0.042 0.000 1.093 203 K HN 0.660 nan 8.250 nan 0.000 0.454 204 F N 0.024 119.965 119.950 -0.015 0.000 2.668 204 F HA 0.656 5.183 4.527 -0.000 0.000 0.309 204 F C -1.067 174.766 175.800 0.056 0.000 1.117 204 F CA -1.297 56.707 58.000 0.006 0.000 0.951 204 F CB 1.481 40.481 39.000 -0.000 0.000 1.323 204 F HN 0.500 nan 8.300 nan 0.000 0.451 205 R N 0.258 120.866 120.500 0.180 0.000 2.752 205 R HA 0.461 4.801 4.340 -0.000 0.000 0.271 205 R C -1.720 174.747 176.300 0.279 0.000 1.026 205 R CA -1.082 55.085 56.100 0.112 0.000 0.901 205 R CB 1.593 31.897 30.300 0.005 0.000 1.243 205 R HN 0.766 nan 8.270 nan 0.000 0.463 206 E N 2.054 122.362 120.200 0.180 0.000 2.415 206 E HA -0.010 4.340 4.350 -0.000 0.000 0.263 206 E C -0.241 176.351 176.600 -0.015 0.000 0.995 206 E CA -0.052 56.350 56.400 0.002 0.000 0.915 206 E CB 0.687 30.370 29.700 -0.028 0.000 0.951 206 E HN 0.396 nan 8.360 nan 0.000 0.449 207 R N 3.408 123.871 120.500 -0.063 0.000 2.570 207 R HA 0.162 4.502 4.340 -0.000 0.000 0.277 207 R C -0.332 175.949 176.300 -0.032 0.000 1.039 207 R CA 0.181 56.266 56.100 -0.026 0.000 1.065 207 R CB 0.679 30.958 30.300 -0.034 0.000 0.964 207 R HN 0.425 nan 8.270 nan 0.000 0.428 208 R N 1.866 122.356 120.500 -0.016 0.000 3.084 208 R HA 0.712 5.052 4.340 -0.000 0.000 0.234 208 R C -0.634 175.657 176.300 -0.015 0.000 1.433 208 R CA -0.630 55.460 56.100 -0.017 0.000 1.053 208 R CB 1.134 31.427 30.300 -0.011 0.000 1.449 208 R HN 0.749 nan 8.270 nan 0.000 0.505 209 A N -0.081 122.731 122.820 -0.013 0.000 2.637 209 A HA 0.765 5.085 4.320 -0.000 0.000 0.258 209 A C 0.106 177.685 177.584 -0.008 0.000 1.250 209 A CA -0.336 51.694 52.037 -0.011 0.000 0.931 209 A CB -0.356 18.637 19.000 -0.011 0.000 1.488 209 A HN 0.764 nan 8.150 nan 0.000 0.464 210 G N 0.000 108.796 108.800 -0.007 0.000 5.446 210 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 210 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 210 G CA 0.000 45.097 45.100 -0.006 0.000 0.502 210 G HN 0.000 nan 8.290 nan 0.000 0.925