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 2byp_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 0.000 176.278 176.300 -0.037 0.000 2.045 -4 D CA 0.000 53.990 54.000 -0.017 0.000 0.868 -4 D CB 0.000 40.789 40.800 -0.018 0.000 0.688 -3 D N 0.917 121.293 120.400 -0.040 0.000 2.249 -3 D HA -0.040 4.599 4.640 -0.001 0.000 0.205 -3 D C 1.146 177.412 176.300 -0.057 0.000 0.962 -3 D CA 0.978 54.926 54.000 -0.087 0.000 0.860 -3 D CB 0.265 41.027 40.800 -0.064 0.000 0.955 -3 D HN -0.014 nan 8.370 nan 0.000 0.505 -2 D N -0.044 120.368 120.400 0.021 0.000 2.183 -2 D HA -0.061 4.579 4.640 -0.001 0.000 0.203 -2 D C 1.827 178.158 176.300 0.052 0.000 0.969 -2 D CA 0.729 54.771 54.000 0.071 0.000 0.842 -2 D CB 0.014 40.847 40.800 0.055 0.000 0.957 -2 D HN 0.244 nan 8.370 nan 0.000 0.484 -1 K N 0.030 120.439 120.400 0.015 0.000 2.103 -1 K HA -0.041 4.278 4.320 -0.001 0.000 0.204 -1 K C 2.023 178.619 176.600 -0.006 0.000 1.052 -1 K CA 0.232 56.524 56.287 0.009 0.000 0.945 -1 K CB -0.084 32.416 32.500 0.000 0.000 0.722 -1 K HN 0.044 nan 8.250 nan 0.000 0.443 0 L N 0.959 122.152 121.223 -0.050 0.000 2.017 0 L HA -0.189 4.150 4.340 -0.001 0.000 0.208 0 L C 2.273 179.095 176.870 -0.080 0.000 1.073 0 L CA 1.803 56.584 54.840 -0.099 0.000 0.745 0 L CB -0.365 41.581 42.059 -0.189 0.000 0.894 0 L HN 0.250 nan 8.230 nan 0.000 0.432 1 H N -1.163 117.903 119.070 -0.006 0.000 2.389 1 H HA -0.049 4.506 4.556 -0.001 0.000 0.299 1 H C 2.522 177.847 175.328 -0.005 0.000 1.081 1 H CA 1.352 57.396 56.048 -0.007 0.000 1.345 1 H CB -0.423 29.335 29.762 -0.006 0.000 1.393 1 H HN 0.542 nan 8.280 nan 0.000 0.520 2 S N 0.614 116.385 115.700 0.118 0.000 2.359 2 S HA -0.211 4.259 4.470 -0.001 0.000 0.224 2 S C 2.011 176.634 174.600 0.039 0.000 1.035 2 S CA 1.241 59.481 58.200 0.067 0.000 1.018 2 S CB -0.305 62.926 63.200 0.052 0.000 0.876 2 S HN 0.445 nan 8.310 nan 0.000 0.448 3 Q N 1.317 121.132 119.800 0.025 0.000 2.030 3 Q HA -0.074 4.265 4.340 -0.001 0.000 0.204 3 Q C 2.741 178.740 176.000 -0.001 0.000 0.986 3 Q CA 1.577 57.382 55.803 0.003 0.000 0.843 3 Q CB -0.701 28.033 28.738 -0.006 0.000 0.904 3 Q HN 0.766 nan 8.270 nan 0.000 0.420 4 A N 1.809 124.643 122.820 0.023 0.000 1.884 4 A HA -0.291 4.028 4.320 -0.001 0.000 0.219 4 A C 1.820 179.414 177.584 0.018 0.000 1.197 4 A CA 1.979 54.035 52.037 0.033 0.000 0.637 4 A CB -0.836 18.225 19.000 0.102 0.000 0.827 4 A HN 0.347 nan 8.150 nan 0.000 0.450 5 N N -0.402 118.320 118.700 0.036 0.000 2.094 5 N HA -0.161 4.578 4.740 -0.001 0.000 0.191 5 N C 1.586 177.083 175.510 -0.022 0.000 1.023 5 N CA 1.659 54.730 53.050 0.035 0.000 0.857 5 N CB -0.592 37.926 38.487 0.052 0.000 1.013 5 N HN 0.427 nan 8.380 nan 0.000 0.426 6 L N 0.979 122.159 121.223 -0.071 0.000 2.056 6 L HA 0.047 4.386 4.340 -0.001 0.000 0.207 6 L C 2.115 178.836 176.870 -0.249 0.000 1.078 6 L CA 1.311 56.039 54.840 -0.186 0.000 0.749 6 L CB -0.523 41.464 42.059 -0.121 0.000 0.901 6 L HN 0.118 nan 8.230 nan 0.000 0.433 7 M N -1.148 118.366 119.600 -0.145 0.000 2.159 7 M HA -0.208 4.272 4.480 -0.001 0.000 0.263 7 M C 2.432 178.640 176.300 -0.152 0.000 1.063 7 M CA 1.685 56.904 55.300 -0.135 0.000 1.110 7 M CB -0.397 32.163 32.600 -0.068 0.000 1.374 7 M HN 0.215 nan 8.290 nan 0.000 0.411 8 R N 0.702 121.139 120.500 -0.105 0.000 2.066 8 R HA -0.169 4.171 4.340 -0.001 0.000 0.232 8 R C 2.163 178.380 176.300 -0.138 0.000 1.131 8 R CA 1.343 57.411 56.100 -0.054 0.000 0.955 8 R CB -0.361 29.963 30.300 0.041 0.000 0.851 8 R HN 0.237 nan 8.270 nan 0.000 0.432 9 L N 1.600 122.631 121.223 -0.320 0.000 1.990 9 L HA -0.210 4.130 4.340 -0.001 0.000 0.213 9 L C 1.820 178.169 176.870 -0.868 0.000 1.072 9 L CA 1.980 56.286 54.840 -0.889 0.000 0.755 9 L CB -0.440 40.850 42.059 -1.281 0.000 0.889 9 L HN 0.102 nan 8.230 nan 0.000 0.432 10 K N -1.094 118.812 120.400 -0.823 0.000 2.026 10 K HA -0.167 4.153 4.320 -0.001 0.000 0.208 10 K C 2.339 178.631 176.600 -0.513 0.000 1.048 10 K CA 1.509 57.294 56.287 -0.838 0.000 0.929 10 K CB -0.444 31.745 32.500 -0.518 0.000 0.713 10 K HN 0.414 nan 8.250 nan 0.000 0.439 11 S N 1.314 116.845 115.700 -0.281 0.000 2.365 11 S HA -0.206 4.264 4.470 -0.001 0.000 0.225 11 S C 1.454 175.965 174.600 -0.148 0.000 1.039 11 S CA 1.886 60.004 58.200 -0.137 0.000 1.033 11 S CB -0.337 62.812 63.200 -0.085 0.000 0.887 11 S HN 0.197 nan 8.310 nan 0.000 0.447 12 D N 1.003 121.288 120.400 -0.193 0.000 2.123 12 D HA -0.058 4.581 4.640 -0.001 0.000 0.196 12 D C 1.907 178.103 176.300 -0.174 0.000 0.992 12 D CA 1.113 55.034 54.000 -0.132 0.000 0.833 12 D CB -0.355 40.407 40.800 -0.063 0.000 0.954 12 D HN 0.415 nan 8.370 nan 0.000 0.455 13 L N -1.239 119.751 121.223 -0.390 0.000 2.131 13 L HA 0.021 4.360 4.340 -0.001 0.000 0.206 13 L C 2.046 178.800 176.870 -0.193 0.000 1.087 13 L CA 0.713 55.314 54.840 -0.399 0.000 0.767 13 L CB -0.222 41.382 42.059 -0.758 0.000 0.917 13 L HN 0.015 nan 8.230 nan 0.000 0.441 14 F N -1.132 118.805 119.950 -0.021 0.000 2.500 14 F HA 0.103 4.630 4.527 -0.000 0.000 0.285 14 F C 1.993 177.800 175.800 0.013 0.000 1.088 14 F CA -0.143 57.864 58.000 0.012 0.000 1.432 14 F CB 0.097 39.097 39.000 0.001 0.000 1.131 14 F HN 0.020 nan 8.300 nan 0.000 0.582 15 N N 0.297 119.081 118.700 0.140 0.000 2.299 15 N HA 0.083 4.823 4.740 -0.001 0.000 0.187 15 N C 1.017 176.562 175.510 0.059 0.000 1.099 15 N CA 0.370 53.474 53.050 0.090 0.000 0.867 15 N CB 0.207 38.728 38.487 0.058 0.000 0.974 15 N HN 0.222 nan 8.380 nan 0.000 0.477 16 R N -0.357 120.172 120.500 0.048 0.000 2.508 16 R HA 0.305 4.645 4.340 -0.001 0.000 0.300 16 R C -0.608 175.723 176.300 0.052 0.000 0.970 16 R CA 0.090 56.213 56.100 0.038 0.000 1.102 16 R CB 0.733 31.045 30.300 0.020 0.000 1.246 16 R HN -0.126 nan 8.270 nan 0.000 0.539 17 S N 1.088 116.833 115.700 0.075 0.000 2.680 17 S HA 0.306 4.776 4.470 -0.001 0.000 0.262 17 S C -2.640 172.029 174.600 0.115 0.000 1.138 17 S CA -1.271 56.983 58.200 0.089 0.000 1.072 17 S CB 1.979 65.236 63.200 0.095 0.000 1.097 17 S HN -0.075 nan 8.310 nan 0.000 0.468 18 P HA 0.032 nan 4.420 nan 0.000 0.266 18 P C 0.199 177.578 177.300 0.132 0.000 1.193 18 P CA -0.222 62.940 63.100 0.103 0.000 0.770 18 P CB 0.389 32.135 31.700 0.076 0.000 0.836 19 M N 2.526 122.214 119.600 0.146 0.000 2.252 19 M HA -0.019 4.460 4.480 -0.001 0.000 0.321 19 M C -0.046 176.378 176.300 0.207 0.000 1.070 19 M CA -0.178 55.243 55.300 0.202 0.000 1.143 19 M CB 0.059 32.783 32.600 0.205 0.000 1.498 19 M HN 0.317 nan 8.290 nan 0.000 0.445 20 Y N 6.660 127.017 120.300 0.095 0.000 2.802 20 Y HA 0.053 4.603 4.550 -0.001 0.000 0.333 20 Y C -1.641 174.235 175.900 -0.040 0.000 1.244 20 Y CA -1.203 56.894 58.100 -0.005 0.000 1.558 20 Y CB 0.110 38.541 38.460 -0.049 0.000 1.233 20 Y HN 0.431 nan 8.280 nan 0.000 0.547 21 P HA 0.183 nan 4.420 nan 0.000 0.253 21 P C 0.269 177.221 177.300 -0.580 0.000 1.281 21 P CA 1.089 63.991 63.100 -0.331 0.000 0.792 21 P CB -0.221 31.363 31.700 -0.194 0.000 1.193 22 G N 1.328 109.209 108.800 -1.532 0.000 2.746 22 G HA2 -0.111 3.849 3.960 -0.001 0.000 0.685 22 G HA3 -0.111 3.849 3.960 -0.001 0.000 0.685 22 G C -3.130 171.132 174.900 -1.064 0.000 1.350 22 G CA -0.788 43.455 45.100 -1.430 0.000 0.837 22 G HN 0.094 nan 8.290 nan 0.000 0.564 23 P HA 0.505 nan 4.420 nan 0.000 0.274 23 P C 0.276 177.451 177.300 -0.209 0.000 1.246 23 P CA 0.592 63.456 63.100 -0.393 0.000 0.795 23 P CB 1.351 32.809 31.700 -0.403 0.000 1.006 24 T N -3.539 110.960 114.554 -0.091 0.000 2.838 24 T HA 0.339 4.688 4.350 -0.001 0.000 0.292 24 T C 1.170 175.880 174.700 0.018 0.000 1.113 24 T CA -0.825 61.278 62.100 0.004 0.000 1.008 24 T CB 1.435 70.301 68.868 -0.002 0.000 1.259 24 T HN 0.450 nan 8.240 nan 0.000 0.520 25 K N 0.120 120.548 120.400 0.047 0.000 2.209 25 K HA -0.116 4.203 4.320 -0.001 0.000 0.204 25 K C 0.737 177.317 176.600 -0.032 0.000 1.048 25 K CA 1.575 57.880 56.287 0.030 0.000 0.940 25 K CB -0.342 32.190 32.500 0.052 0.000 0.729 25 K HN 0.477 nan 8.250 nan 0.000 0.451 26 D N 1.051 121.437 120.400 -0.023 0.000 2.317 26 D HA -0.062 4.577 4.640 -0.001 0.000 0.211 26 D C -0.166 176.115 176.300 -0.031 0.000 0.966 26 D CA 1.002 54.982 54.000 -0.034 0.000 0.876 26 D CB 0.138 40.926 40.800 -0.021 0.000 0.927 26 D HN 0.325 nan 8.370 nan 0.000 0.519 27 D N 0.180 120.566 120.400 -0.024 0.000 2.735 27 D HA 0.138 4.777 4.640 -0.001 0.000 0.291 27 D C -2.693 173.594 176.300 -0.022 0.000 1.205 27 D CA -1.725 52.265 54.000 -0.017 0.000 0.777 27 D CB 1.199 41.997 40.800 -0.005 0.000 1.234 27 D HN -0.121 nan 8.370 nan 0.000 0.520 28 P HA 0.269 nan 4.420 nan 0.000 0.274 28 P C -0.845 176.447 177.300 -0.013 0.000 1.231 28 P CA -0.744 62.347 63.100 -0.015 0.000 0.790 28 P CB 1.483 33.187 31.700 0.006 0.000 0.951 29 L N 1.921 123.131 121.223 -0.021 0.000 2.362 29 L HA 0.445 4.784 4.340 -0.001 0.000 0.275 29 L C -0.383 176.512 176.870 0.042 0.000 0.998 29 L CA -0.128 54.713 54.840 0.002 0.000 0.820 29 L CB 1.731 43.762 42.059 -0.046 0.000 1.270 29 L HN 0.255 nan 8.230 nan 0.000 0.415 30 T N 4.189 118.787 114.554 0.073 0.000 2.780 30 T HA 0.560 4.910 4.350 -0.001 0.000 0.294 30 T C -0.494 174.299 174.700 0.154 0.000 0.949 30 T CA -0.253 61.902 62.100 0.091 0.000 1.074 30 T CB 0.879 69.790 68.868 0.072 0.000 0.910 30 T HN 0.361 nan 8.240 nan 0.000 0.501 31 V N 4.204 124.204 119.914 0.144 0.000 2.444 31 V HA 0.431 4.550 4.120 -0.001 0.000 0.294 31 V C 0.221 176.396 176.094 0.134 0.000 1.022 31 V CA -0.826 61.589 62.300 0.192 0.000 0.850 31 V CB 1.910 33.827 31.823 0.156 0.000 0.992 31 V HN 0.946 nan 8.190 nan 0.000 0.426 32 T N 6.289 120.924 114.554 0.136 0.000 2.794 32 T HA 0.677 5.026 4.350 -0.001 0.000 0.280 32 T C -0.651 174.062 174.700 0.021 0.000 0.987 32 T CA -0.397 61.742 62.100 0.064 0.000 0.993 32 T CB 1.396 70.290 68.868 0.044 0.000 0.939 32 T HN 0.204 nan 8.240 nan 0.000 0.449 33 L N 2.680 123.878 121.223 -0.042 0.000 2.329 33 L HA 0.807 5.146 4.340 -0.001 0.000 0.279 33 L C 0.420 177.150 176.870 -0.235 0.000 1.014 33 L CA -0.106 54.626 54.840 -0.180 0.000 0.814 33 L CB 1.689 43.632 42.059 -0.193 0.000 1.257 33 L HN 0.893 nan 8.230 nan 0.000 0.424 34 G N 2.419 110.981 108.800 -0.396 0.000 2.740 34 G HA2 0.583 4.543 3.960 -0.001 0.000 0.296 34 G HA3 0.583 4.543 3.960 -0.001 0.000 0.296 34 G C -1.697 172.910 174.900 -0.488 0.000 1.439 34 G CA -0.288 44.639 45.100 -0.289 0.000 1.066 34 G HN 0.172 nan 8.290 nan 0.000 0.527 35 F N 0.969 120.838 119.950 -0.134 0.000 2.436 35 F HA 0.521 5.047 4.527 -0.001 0.000 0.340 35 F C 0.702 176.465 175.800 -0.060 0.000 1.113 35 F CA -0.541 57.372 58.000 -0.145 0.000 1.022 35 F CB 2.758 41.580 39.000 -0.297 0.000 1.128 35 F HN 0.208 nan 8.300 nan 0.000 0.466 36 T N 5.110 119.755 114.554 0.152 0.000 2.874 36 T HA 0.316 4.665 4.350 -0.001 0.000 0.321 36 T C -0.679 174.070 174.700 0.082 0.000 1.075 36 T CA -0.393 61.747 62.100 0.067 0.000 0.966 36 T CB 0.354 69.207 68.868 -0.026 0.000 1.001 36 T HN 0.299 nan 8.240 nan 0.000 0.476 37 L N 3.981 125.278 121.223 0.123 0.000 2.313 37 L HA 0.376 4.715 4.340 -0.001 0.000 0.282 37 L C 1.020 178.010 176.870 0.201 0.000 1.092 37 L CA 0.329 55.287 54.840 0.197 0.000 0.831 37 L CB 1.216 43.392 42.059 0.194 0.000 1.159 37 L HN 0.474 nan 8.230 nan 0.000 0.442 38 Q N 1.755 121.599 119.800 0.074 0.000 2.324 38 Q HA 0.245 4.585 4.340 -0.001 0.000 0.207 38 Q C -0.560 175.256 176.000 -0.307 0.000 0.928 38 Q CA 0.698 56.435 55.803 -0.110 0.000 0.890 38 Q CB 0.528 29.158 28.738 -0.181 0.000 1.001 38 Q HN 0.745 nan 8.270 nan 0.000 0.517 39 D N -1.586 118.752 120.400 -0.104 0.000 2.745 39 D HA 0.239 4.879 4.640 -0.001 0.000 0.221 39 D C -1.502 174.881 176.300 0.137 0.000 1.237 39 D CA -0.353 53.560 54.000 -0.144 0.000 0.781 39 D CB 1.279 42.015 40.800 -0.108 0.000 1.575 39 D HN -0.051 nan 8.370 nan 0.000 0.482 40 I N 3.731 124.446 120.570 0.242 0.000 2.291 40 I HA 0.150 4.319 4.170 -0.001 0.000 0.292 40 I C 1.376 177.609 176.117 0.194 0.000 1.064 40 I CA -0.472 60.897 61.300 0.115 0.000 1.269 40 I CB 1.405 39.338 38.000 -0.111 0.000 1.418 40 I HN 0.275 nan 8.210 nan 0.000 0.485 41 V N 5.456 125.443 119.914 0.122 0.000 2.446 41 V HA 0.031 4.150 4.120 -0.001 0.000 0.244 41 V C 0.917 177.123 176.094 0.187 0.000 1.039 41 V CA 1.323 63.705 62.300 0.136 0.000 1.045 41 V CB -0.288 31.578 31.823 0.070 0.000 0.681 41 V HN 0.630 nan 8.190 nan 0.000 0.459 42 K N -0.554 119.919 120.400 0.122 0.000 2.525 42 K HA 0.661 4.980 4.320 -0.001 0.000 0.254 42 K C -1.652 174.947 176.600 -0.002 0.000 0.934 42 K CA -0.264 56.093 56.287 0.117 0.000 0.802 42 K CB 2.405 34.947 32.500 0.070 0.000 1.295 42 K HN 0.170 nan 8.250 nan 0.000 0.433 43 A N 2.775 125.609 122.820 0.023 0.000 2.332 43 A HA 0.329 4.648 4.320 -0.001 0.000 0.300 43 A C -1.379 176.221 177.584 0.026 0.000 1.153 43 A CA -0.576 51.436 52.037 -0.042 0.000 0.764 43 A CB 1.037 19.976 19.000 -0.101 0.000 1.174 43 A HN 0.596 nan 8.150 nan 0.000 0.467 44 D N 2.633 123.027 120.400 -0.010 0.000 2.460 44 D HA 0.253 4.892 4.640 -0.001 0.000 0.232 44 D C 1.223 177.517 176.300 -0.009 0.000 1.079 44 D CA 0.302 54.304 54.000 0.002 0.000 0.864 44 D CB 1.290 42.084 40.800 -0.009 0.000 1.048 44 D HN 0.432 nan 8.370 nan 0.000 0.523 45 S N 1.437 117.142 115.700 0.009 0.000 2.522 45 S HA -0.131 4.338 4.470 -0.001 0.000 0.227 45 S C 1.731 176.329 174.600 -0.003 0.000 0.986 45 S CA 0.804 59.005 58.200 0.001 0.000 0.929 45 S CB -0.128 63.080 63.200 0.012 0.000 0.769 45 S HN 0.343 nan 8.310 nan 0.000 0.529 46 S N 1.612 117.312 115.700 -0.000 0.000 2.461 46 S HA -0.038 4.432 4.470 -0.001 0.000 0.228 46 S C 1.690 176.284 174.600 -0.009 0.000 1.005 46 S CA 0.960 59.158 58.200 -0.003 0.000 0.942 46 S CB -0.767 62.434 63.200 0.002 0.000 0.776 46 S HN 0.767 nan 8.310 nan 0.000 0.514 47 T N -2.501 112.043 114.554 -0.016 0.000 3.043 47 T HA 0.289 4.639 4.350 -0.001 0.000 0.272 47 T C 0.054 174.732 174.700 -0.038 0.000 0.990 47 T CA -0.204 61.882 62.100 -0.023 0.000 0.897 47 T CB -0.431 68.424 68.868 -0.022 0.000 1.111 47 T HN 0.210 nan 8.240 nan 0.000 0.529 48 N N 2.156 120.828 118.700 -0.046 0.000 2.696 48 N HA -0.152 4.588 4.740 -0.001 0.000 0.256 48 N C -0.574 174.865 175.510 -0.119 0.000 1.031 48 N CA 1.074 54.081 53.050 -0.071 0.000 0.730 48 N CB -1.115 37.339 38.487 -0.055 0.000 0.894 48 N HN 0.883 nan 8.380 nan 0.000 0.544 49 E N -0.303 119.819 120.200 -0.129 0.000 2.234 49 E HA 0.572 4.922 4.350 -0.001 0.000 0.266 49 E C -1.134 175.335 176.600 -0.218 0.000 0.877 49 E CA -0.721 55.569 56.400 -0.183 0.000 0.758 49 E CB 1.627 31.269 29.700 -0.098 0.000 1.170 49 E HN 0.007 nan 8.360 nan 0.000 0.415 50 V N 3.507 123.184 119.914 -0.395 0.000 2.628 50 V HA 0.359 4.479 4.120 -0.001 0.000 0.306 50 V C -0.979 175.034 176.094 -0.135 0.000 1.045 50 V CA -0.845 61.263 62.300 -0.319 0.000 0.905 50 V CB 2.114 33.679 31.823 -0.429 0.000 0.997 50 V HN 0.710 nan 8.190 nan 0.000 0.436 51 D N 3.997 124.388 120.400 -0.016 0.000 2.308 51 D HA 0.641 5.281 4.640 -0.001 0.000 0.242 51 D C -0.647 175.725 176.300 0.121 0.000 1.059 51 D CA -0.069 53.984 54.000 0.088 0.000 0.830 51 D CB 1.850 42.680 40.800 0.051 0.000 1.161 51 D HN 0.273 nan 8.370 nan 0.000 0.494 52 L N 1.155 122.502 121.223 0.207 0.000 2.342 52 L HA 0.642 4.981 4.340 -0.001 0.000 0.271 52 L C -0.475 176.471 176.870 0.126 0.000 1.008 52 L CA -1.231 53.736 54.840 0.210 0.000 0.818 52 L CB 2.069 44.335 42.059 0.345 0.000 1.296 52 L HN -0.021 nan 8.230 nan 0.000 0.427 53 V N 2.491 122.461 119.914 0.093 0.000 2.448 53 V HA 0.532 4.652 4.120 -0.001 0.000 0.295 53 V C -1.031 175.110 176.094 0.078 0.000 1.025 53 V CA -0.516 61.772 62.300 -0.021 0.000 0.859 53 V CB 1.337 33.144 31.823 -0.028 0.000 0.988 53 V HN 0.671 nan 8.190 nan 0.000 0.431 54 Y N 2.546 122.912 120.300 0.112 0.000 2.638 54 Y HA 0.706 5.255 4.550 -0.001 0.000 0.335 54 Y C -1.461 174.609 175.900 0.283 0.000 1.155 54 Y CA -1.991 56.182 58.100 0.122 0.000 1.046 54 Y CB 1.260 39.823 38.460 0.171 0.000 1.303 54 Y HN 0.496 nan 8.280 nan 0.000 0.460 55 Y N 1.007 121.452 120.300 0.241 0.000 2.328 55 Y HA 0.357 4.906 4.550 -0.001 0.000 0.337 55 Y C 0.012 176.000 175.900 0.147 0.000 1.008 55 Y CA -1.040 57.128 58.100 0.113 0.000 1.129 55 Y CB 1.827 40.302 38.460 0.025 0.000 1.185 55 Y HN 0.657 nan 8.280 nan 0.000 0.476 56 E N 4.524 124.841 120.200 0.195 0.000 2.092 56 E HA 0.162 4.512 4.350 -0.001 0.000 0.271 56 E C -1.172 175.294 176.600 -0.223 0.000 0.919 56 E CA -0.604 55.709 56.400 -0.145 0.000 0.760 56 E CB 0.835 30.485 29.700 -0.082 0.000 1.106 56 E HN 0.671 nan 8.360 nan 0.000 0.408 57 Q N 3.304 122.956 119.800 -0.248 0.000 2.288 57 Q HA 0.173 4.513 4.340 -0.001 0.000 0.258 57 Q C -0.641 175.270 176.000 -0.147 0.000 0.957 57 Q CA 0.104 55.809 55.803 -0.165 0.000 0.919 57 Q CB 1.394 30.069 28.738 -0.105 0.000 1.185 57 Q HN 0.462 nan 8.270 nan 0.000 0.408 58 Q N 2.405 122.197 119.800 -0.014 0.000 2.325 58 Q HA 0.505 4.844 4.340 -0.001 0.000 0.270 58 Q C -1.007 175.158 176.000 0.275 0.000 1.020 58 Q CA -0.470 55.435 55.803 0.170 0.000 0.785 58 Q CB 2.611 31.545 28.738 0.327 0.000 1.259 58 Q HN 0.356 nan 8.270 nan 0.000 0.452 59 R N 2.603 123.261 120.500 0.264 0.000 2.561 59 R HA 0.630 4.970 4.340 -0.001 0.000 0.297 59 R C -1.851 174.649 176.300 0.333 0.000 0.969 59 R CA -0.449 55.736 56.100 0.143 0.000 0.879 59 R CB 1.290 31.598 30.300 0.013 0.000 1.178 59 R HN 0.731 nan 8.270 nan 0.000 0.445 60 W N 2.300 123.627 121.300 0.045 0.000 3.025 60 W HA 0.522 5.182 4.660 -0.000 0.000 0.343 60 W C -1.979 174.539 176.519 -0.000 0.000 1.246 60 W CA -1.061 56.310 57.345 0.043 0.000 1.178 60 W CB 0.912 30.444 29.460 0.119 0.000 1.463 60 W HN 0.316 nan 8.180 nan 0.000 0.578 61 K N 2.091 122.555 120.400 0.106 0.000 2.443 61 K HA 0.653 4.973 4.320 -0.001 0.000 0.252 61 K C -1.788 174.822 176.600 0.017 0.000 0.933 61 K CA -0.671 55.593 56.287 -0.039 0.000 0.792 61 K CB 1.531 33.994 32.500 -0.061 0.000 1.185 61 K HN 0.763 nan 8.250 nan 0.000 0.425 62 L N 4.127 125.318 121.223 -0.053 0.000 2.362 62 L HA 0.350 4.690 4.340 -0.001 0.000 0.275 62 L C 0.974 177.796 176.870 -0.081 0.000 0.998 62 L CA -0.709 54.061 54.840 -0.116 0.000 0.820 62 L CB 1.827 43.754 42.059 -0.220 0.000 1.270 62 L HN 0.803 nan 8.230 nan 0.000 0.415 63 N N 0.517 119.177 118.700 -0.067 0.000 2.205 63 N HA -0.189 4.551 4.740 -0.001 0.000 0.186 63 N C 1.613 177.124 175.510 0.002 0.000 1.015 63 N CA 1.335 54.367 53.050 -0.029 0.000 0.862 63 N CB 0.101 38.579 38.487 -0.015 0.000 0.986 63 N HN 0.734 nan 8.380 nan 0.000 0.429 64 S N 0.641 116.339 115.700 -0.004 0.000 2.500 64 S HA -0.026 4.444 4.470 -0.001 0.000 0.239 64 S C 1.457 176.106 174.600 0.082 0.000 0.989 64 S CA 0.686 58.912 58.200 0.043 0.000 0.951 64 S CB -0.223 63.009 63.200 0.054 0.000 0.759 64 S HN 0.285 nan 8.310 nan 0.000 0.523 65 L N 0.355 121.625 121.223 0.080 0.000 2.700 65 L HA 0.388 4.727 4.340 -0.001 0.000 0.234 65 L C 0.473 177.485 176.870 0.236 0.000 1.156 65 L CA -0.200 54.742 54.840 0.171 0.000 0.946 65 L CB -0.200 41.952 42.059 0.155 0.000 1.216 65 L HN 0.259 nan 8.230 nan 0.000 0.493 66 M N 0.473 120.152 119.600 0.133 0.000 2.250 66 M HA 0.242 4.721 4.480 -0.001 0.000 0.344 66 M C -0.678 175.790 176.300 0.280 0.000 1.150 66 M CA 0.091 55.433 55.300 0.070 0.000 1.147 66 M CB 0.856 33.455 32.600 -0.002 0.000 1.498 66 M HN 0.149 nan 8.290 nan 0.000 0.461 67 W N 0.871 122.216 121.300 0.076 0.000 3.074 67 W HA 0.487 5.146 4.660 -0.002 0.000 0.332 67 W C -1.776 174.848 176.519 0.174 0.000 1.253 67 W CA -0.965 56.448 57.345 0.113 0.000 1.180 67 W CB 0.501 29.968 29.460 0.011 0.000 1.445 67 W HN 0.396 nan 8.180 nan 0.000 0.573 68 D N 2.318 122.958 120.400 0.399 0.000 2.347 68 D HA 0.304 4.944 4.640 -0.001 0.000 0.235 68 D C -1.494 175.048 176.300 0.404 0.000 1.149 68 D CA -2.345 51.797 54.000 0.236 0.000 0.850 68 D CB 1.922 42.826 40.800 0.174 0.000 1.061 68 D HN 0.050 nan 8.370 nan 0.000 0.487 69 P HA -0.125 nan 4.420 nan 0.000 0.217 69 P C 1.059 178.471 177.300 0.187 0.000 1.148 69 P CA 0.811 64.059 63.100 0.247 0.000 0.828 69 P CB 0.315 31.976 31.700 -0.065 0.000 0.783 70 N N -0.223 118.530 118.700 0.087 0.000 2.205 70 N HA -0.163 4.576 4.740 -0.001 0.000 0.186 70 N C 1.377 176.893 175.510 0.010 0.000 1.015 70 N CA 1.126 54.198 53.050 0.037 0.000 0.862 70 N CB -0.325 38.167 38.487 0.008 0.000 0.986 70 N HN 0.411 nan 8.380 nan 0.000 0.429 71 E N -0.724 119.487 120.200 0.018 0.000 2.435 71 E HA -0.049 4.301 4.350 -0.001 0.000 0.195 71 E C -0.116 176.214 176.600 -0.450 0.000 1.029 71 E CA 0.420 56.696 56.400 -0.207 0.000 0.865 71 E CB 0.185 29.730 29.700 -0.258 0.000 0.833 71 E HN 0.428 nan 8.360 nan 0.000 0.510 72 Y N -0.211 120.115 120.300 0.044 0.000 2.577 72 Y HA 0.304 4.854 4.550 -0.001 0.000 0.307 72 Y C 0.822 176.725 175.900 0.005 0.000 0.940 72 Y CA -0.349 57.745 58.100 -0.010 0.000 1.132 72 Y CB 1.238 39.654 38.460 -0.073 0.000 1.184 72 Y HN 0.017 nan 8.280 nan 0.000 0.611 73 G N 1.352 110.202 108.800 0.084 0.000 2.249 73 G HA2 -0.382 3.578 3.960 -0.001 0.000 0.273 73 G HA3 -0.382 3.578 3.960 -0.001 0.000 0.273 73 G C 0.479 175.428 174.900 0.081 0.000 1.036 73 G CA 0.563 45.698 45.100 0.058 0.000 0.824 73 G HN 0.620 nan 8.290 nan 0.000 0.504 74 N N -2.214 116.546 118.700 0.100 0.000 2.828 74 N HA -0.185 4.554 4.740 -0.001 0.000 0.248 74 N C 0.648 176.236 175.510 0.130 0.000 1.044 74 N CA 1.480 54.582 53.050 0.087 0.000 0.851 74 N CB -1.372 37.142 38.487 0.045 0.000 1.136 74 N HN 0.761 nan 8.380 nan 0.000 0.572 75 I N 1.518 122.213 120.570 0.210 0.000 2.598 75 I HA -0.040 4.129 4.170 -0.001 0.000 0.284 75 I C 1.825 178.196 176.117 0.425 0.000 1.140 75 I CA 0.863 62.322 61.300 0.266 0.000 1.420 75 I CB 0.676 38.798 38.000 0.203 0.000 1.387 75 I HN 0.182 nan 8.210 nan 0.000 0.553 76 T N 0.231 114.977 114.554 0.320 0.000 3.010 76 T HA 0.176 4.525 4.350 -0.001 0.000 0.257 76 T C 0.016 174.949 174.700 0.388 0.000 1.020 76 T CA -0.323 61.930 62.100 0.254 0.000 0.938 76 T CB 0.001 68.919 68.868 0.085 0.000 1.049 76 T HN 0.739 nan 8.240 nan 0.000 0.522 77 D N 0.471 121.152 120.400 0.470 0.000 2.648 77 D HA 0.443 5.083 4.640 -0.001 0.000 0.244 77 D C -1.246 175.289 176.300 0.391 0.000 1.244 77 D CA -0.817 53.407 54.000 0.373 0.000 0.772 77 D CB 1.605 42.493 40.800 0.147 0.000 1.379 77 D HN 0.308 nan 8.370 nan 0.000 0.428 78 F N -1.524 118.540 119.950 0.190 0.000 2.686 78 F HA 0.739 5.265 4.527 -0.001 0.000 0.311 78 F C -1.384 174.462 175.800 0.076 0.000 1.128 78 F CA -1.158 56.890 58.000 0.079 0.000 0.946 78 F CB 1.383 40.372 39.000 -0.019 0.000 1.336 78 F HN 0.178 nan 8.300 nan 0.000 0.457 79 R N 0.717 121.372 120.500 0.259 0.000 2.532 79 R HA 0.760 5.099 4.340 -0.001 0.000 0.295 79 R C -0.985 175.479 176.300 0.273 0.000 0.968 79 R CA -0.723 55.466 56.100 0.148 0.000 0.916 79 R CB 1.974 32.334 30.300 0.099 0.000 1.124 79 R HN 0.902 nan 8.270 nan 0.000 0.463 80 T N 0.128 114.785 114.554 0.172 0.000 2.889 80 T HA 0.204 4.553 4.350 -0.001 0.000 0.315 80 T C -0.879 173.837 174.700 0.027 0.000 1.291 80 T CA -0.556 61.645 62.100 0.170 0.000 1.028 80 T CB 1.452 70.531 68.868 0.350 0.000 1.235 80 T HN 0.505 nan 8.240 nan 0.000 0.491 81 S N 2.113 117.807 115.700 -0.011 0.000 2.593 81 S HA 0.239 4.708 4.470 -0.001 0.000 0.300 81 S C 1.703 176.223 174.600 -0.133 0.000 1.267 81 S CA 0.344 58.509 58.200 -0.058 0.000 1.065 81 S CB 0.034 63.198 63.200 -0.060 0.000 0.807 81 S HN 0.912 nan 8.310 nan 0.000 0.499 82 A N 5.399 128.113 122.820 -0.176 0.000 2.024 82 A HA 0.053 4.373 4.320 -0.001 0.000 0.220 82 A C 2.421 179.861 177.584 -0.241 0.000 1.164 82 A CA 1.829 53.666 52.037 -0.333 0.000 0.643 82 A CB -1.286 17.360 19.000 -0.590 0.000 0.806 82 A HN 1.308 nan 8.150 nan 0.000 0.451 83 A N 0.236 122.959 122.820 -0.162 0.000 1.978 83 A HA -0.206 4.114 4.320 -0.001 0.000 0.220 83 A C 1.565 179.062 177.584 -0.144 0.000 1.170 83 A CA 1.867 53.830 52.037 -0.124 0.000 0.636 83 A CB -0.540 18.408 19.000 -0.085 0.000 0.810 83 A HN 0.457 nan 8.150 nan 0.000 0.448 84 D N -0.505 119.764 120.400 -0.217 0.000 2.378 84 D HA 0.087 4.727 4.640 -0.001 0.000 0.222 84 D C 0.787 176.854 176.300 -0.388 0.000 0.980 84 D CA 1.029 54.808 54.000 -0.367 0.000 0.907 84 D CB -0.186 40.250 40.800 -0.607 0.000 0.899 84 D HN 0.755 nan 8.370 nan 0.000 0.527 85 I N -5.262 115.197 120.570 -0.186 0.000 3.074 85 I HA 0.467 4.637 4.170 -0.001 0.000 0.310 85 I C -0.846 175.360 176.117 0.148 0.000 1.153 85 I CA -1.600 59.709 61.300 0.015 0.000 0.993 85 I CB 1.691 39.736 38.000 0.076 0.000 1.237 85 I HN -0.246 nan 8.210 nan 0.000 0.443 86 W N 3.840 125.223 121.300 0.138 0.000 2.210 86 W HA 0.521 5.180 4.660 -0.001 0.000 0.330 86 W C -0.271 176.310 176.519 0.103 0.000 1.334 86 W CA 0.761 58.196 57.345 0.150 0.000 1.227 86 W CB 0.902 30.559 29.460 0.329 0.000 1.178 86 W HN 0.770 nan 8.180 nan 0.000 0.560 87 T N 4.880 118.943 114.554 -0.819 0.000 2.906 87 T HA 0.569 4.918 4.350 -0.001 0.000 0.295 87 T C -2.602 171.053 174.700 -1.742 0.000 1.061 87 T CA -2.176 59.315 62.100 -1.015 0.000 1.000 87 T CB 1.719 70.320 68.868 -0.445 0.000 1.103 87 T HN 0.323 nan 8.240 nan 0.000 0.486 88 P HA 0.229 nan 4.420 nan 0.000 0.274 88 P C -0.315 176.779 177.300 -0.343 0.000 1.231 88 P CA -0.201 62.361 63.100 -0.897 0.000 0.790 88 P CB 0.571 31.989 31.700 -0.470 0.000 0.951 89 D N 1.912 122.268 120.400 -0.073 0.000 3.038 89 D HA 0.052 4.692 4.640 -0.001 0.000 0.243 89 D C 0.198 176.605 176.300 0.178 0.000 1.245 89 D CA -0.275 53.767 54.000 0.069 0.000 0.871 89 D CB -0.584 40.320 40.800 0.173 0.000 1.089 89 D HN 0.068 nan 8.370 nan 0.000 0.464 90 I N 1.207 121.869 120.570 0.152 0.000 2.533 90 I HA 0.135 4.304 4.170 -0.001 0.000 0.284 90 I C 0.478 176.778 176.117 0.304 0.000 1.109 90 I CA 0.164 61.617 61.300 0.256 0.000 1.412 90 I CB 0.282 38.411 38.000 0.216 0.000 1.396 90 I HN -0.035 nan 8.210 nan 0.000 0.543 91 T N 5.126 119.917 114.554 0.394 0.000 2.886 91 T HA 0.595 4.945 4.350 -0.001 0.000 0.292 91 T C 0.017 174.899 174.700 0.302 0.000 1.012 91 T CA -0.604 61.676 62.100 0.299 0.000 0.982 91 T CB 1.981 70.961 68.868 0.186 0.000 1.018 91 T HN 0.681 nan 8.240 nan 0.000 0.451 92 A N 1.804 124.635 122.820 0.017 0.000 2.454 92 A HA 0.377 4.697 4.320 -0.001 0.000 0.260 92 A C 0.240 177.808 177.584 -0.027 0.000 1.106 92 A CA -0.062 51.722 52.037 -0.422 0.000 0.780 92 A CB -0.209 18.470 19.000 -0.536 0.000 1.044 92 A HN 1.056 nan 8.150 nan 0.000 0.498 93 Y N 1.703 121.907 120.300 -0.160 0.000 2.544 93 Y HA -0.024 4.525 4.550 -0.001 0.000 0.286 93 Y C 1.751 177.673 175.900 0.037 0.000 1.141 93 Y CA 1.107 59.234 58.100 0.045 0.000 1.299 93 Y CB 0.503 38.997 38.460 0.057 0.000 1.030 93 Y HN 0.759 nan 8.280 nan 0.000 0.543 94 S N -1.154 114.606 115.700 0.101 0.000 2.809 94 S HA 0.160 4.629 4.470 -0.001 0.000 0.248 94 S C 0.082 174.753 174.600 0.118 0.000 1.071 94 S CA -0.552 57.713 58.200 0.108 0.000 1.059 94 S CB -0.501 62.781 63.200 0.137 0.000 0.923 94 S HN 0.173 nan 8.310 nan 0.000 0.516 95 S N 1.458 117.199 115.700 0.068 0.000 2.579 95 S HA 0.313 4.782 4.470 -0.001 0.000 0.275 95 S C 1.025 175.657 174.600 0.053 0.000 1.345 95 S CA 0.380 58.630 58.200 0.083 0.000 1.031 95 S CB 0.847 64.067 63.200 0.033 0.000 0.892 95 S HN 0.638 nan 8.310 nan 0.000 0.529 96 T N -0.717 113.869 114.554 0.053 0.000 3.010 96 T HA 0.399 4.748 4.350 -0.001 0.000 0.257 96 T C 0.450 175.155 174.700 0.009 0.000 1.020 96 T CA -0.494 61.619 62.100 0.022 0.000 0.938 96 T CB -0.144 68.731 68.868 0.011 0.000 1.049 96 T HN 0.685 nan 8.240 nan 0.000 0.522 97 R N 0.929 121.437 120.500 0.013 0.000 2.739 97 R HA 0.525 4.865 4.340 -0.001 0.000 0.271 97 R C -3.162 173.135 176.300 -0.004 0.000 1.010 97 R CA -2.055 54.046 56.100 0.001 0.000 0.897 97 R CB 1.337 31.642 30.300 0.008 0.000 1.236 97 R HN 0.046 nan 8.270 nan 0.000 0.466 98 P HA -0.042 nan 4.420 nan 0.000 0.265 98 P C -0.353 176.943 177.300 -0.006 0.000 1.193 98 P CA -0.273 62.812 63.100 -0.026 0.000 0.765 98 P CB 0.511 32.191 31.700 -0.034 0.000 0.823 99 V N 3.693 123.609 119.914 0.004 0.000 2.872 99 V HA -0.004 4.116 4.120 -0.001 0.000 0.307 99 V C -0.143 175.949 176.094 -0.004 0.000 1.072 99 V CA 0.389 62.700 62.300 0.019 0.000 1.148 99 V CB 0.160 32.015 31.823 0.054 0.000 0.954 99 V HN 0.451 nan 8.190 nan 0.000 0.490 100 Q N 4.298 124.087 119.800 -0.017 0.000 2.316 100 Q HA 0.541 4.881 4.340 -0.001 0.000 0.264 100 Q C -1.038 174.937 176.000 -0.042 0.000 0.987 100 Q CA -0.729 55.059 55.803 -0.026 0.000 0.852 100 Q CB 2.260 30.983 28.738 -0.025 0.000 1.287 100 Q HN 0.727 nan 8.270 nan 0.000 0.448 101 V N 4.857 124.752 119.914 -0.032 0.000 2.432 101 V HA 0.136 4.255 4.120 -0.001 0.000 0.275 101 V C 0.707 176.775 176.094 -0.044 0.000 1.043 101 V CA 0.054 62.331 62.300 -0.039 0.000 0.925 101 V CB 0.997 32.811 31.823 -0.015 0.000 0.985 101 V HN 0.796 nan 8.190 nan 0.000 0.466 102 L N 3.616 124.802 121.223 -0.062 0.000 2.638 102 L HA 0.229 4.568 4.340 -0.001 0.000 0.232 102 L C 0.916 177.746 176.870 -0.067 0.000 1.099 102 L CA 0.228 55.035 54.840 -0.056 0.000 0.883 102 L CB 0.398 42.427 42.059 -0.050 0.000 1.136 102 L HN 0.771 nan 8.230 nan 0.000 0.492 103 S N -1.443 114.206 115.700 -0.085 0.000 2.671 103 S HA 0.705 5.174 4.470 -0.001 0.000 0.299 103 S C -2.731 171.840 174.600 -0.049 0.000 1.116 103 S CA -1.435 56.707 58.200 -0.097 0.000 0.912 103 S CB 1.295 64.384 63.200 -0.184 0.000 1.130 103 S HN -0.222 nan 8.310 nan 0.000 0.501 104 P HA 0.206 nan 4.420 nan 0.000 0.269 104 P C -0.897 176.438 177.300 0.057 0.000 1.209 104 P CA -0.154 62.949 63.100 0.005 0.000 0.776 104 P CB 0.202 31.903 31.700 0.001 0.000 0.876 105 Q N 2.530 122.388 119.800 0.096 0.000 2.673 105 Q HA 0.374 4.714 4.340 -0.001 0.000 0.224 105 Q C -0.277 175.809 176.000 0.142 0.000 1.226 105 Q CA 0.177 56.110 55.803 0.217 0.000 1.019 105 Q CB 0.142 28.972 28.738 0.153 0.000 1.312 105 Q HN 0.484 nan 8.270 nan 0.000 0.566 106 I N 0.577 121.261 120.570 0.189 0.000 2.582 106 I HA 0.628 4.798 4.170 -0.001 0.000 0.292 106 I C -0.458 175.749 176.117 0.150 0.000 1.066 106 I CA -1.061 60.296 61.300 0.095 0.000 1.053 106 I CB 2.130 40.168 38.000 0.064 0.000 1.241 106 I HN 0.280 nan 8.210 nan 0.000 0.421 107 A N 5.551 128.394 122.820 0.038 0.000 2.337 107 A HA 0.869 5.188 4.320 -0.001 0.000 0.331 107 A C -0.861 176.694 177.584 -0.049 0.000 1.137 107 A CA -0.568 51.482 52.037 0.021 0.000 0.807 107 A CB 1.623 20.560 19.000 -0.105 0.000 1.250 107 A HN 0.422 nan 8.150 nan 0.000 0.468 108 V N 1.763 121.622 119.914 -0.093 0.000 2.384 108 V HA 0.453 4.572 4.120 -0.001 0.000 0.287 108 V C -0.440 175.499 176.094 -0.258 0.000 1.020 108 V CA -0.454 61.756 62.300 -0.151 0.000 0.850 108 V CB 1.309 33.078 31.823 -0.090 0.000 0.987 108 V HN 0.621 nan 8.190 nan 0.000 0.436 109 V N 4.199 123.868 119.914 -0.409 0.000 2.459 109 V HA 0.613 4.733 4.120 -0.001 0.000 0.295 109 V C 0.421 176.374 176.094 -0.236 0.000 1.029 109 V CA -0.428 61.618 62.300 -0.423 0.000 0.874 109 V CB 1.907 33.301 31.823 -0.715 0.000 0.985 109 V HN 1.007 nan 8.190 nan 0.000 0.438 110 T N -0.544 113.894 114.554 -0.193 0.000 2.952 110 T HA 0.403 4.752 4.350 -0.001 0.000 0.286 110 T C 0.992 175.361 174.700 -0.552 0.000 1.024 110 T CA -0.076 61.898 62.100 -0.211 0.000 1.029 110 T CB 1.180 69.911 68.868 -0.229 0.000 1.094 110 T HN 0.897 nan 8.240 nan 0.000 0.515 111 H N -0.176 118.333 119.070 -0.936 0.000 2.521 111 H HA 0.007 4.563 4.556 -0.000 0.000 0.286 111 H C 1.321 176.130 175.328 -0.866 0.000 1.034 111 H CA 1.370 56.364 56.048 -1.757 0.000 1.278 111 H CB -0.281 28.534 29.762 -1.578 0.000 1.386 111 H HN 0.670 nan 8.280 nan 0.000 0.567 112 D N 0.181 119.981 120.400 -1.001 0.000 2.363 112 D HA 0.024 4.664 4.640 -0.001 0.000 0.226 112 D C 1.664 177.757 176.300 -0.344 0.000 1.020 112 D CA 0.655 54.302 54.000 -0.588 0.000 0.892 112 D CB -0.520 39.965 40.800 -0.525 0.000 0.900 112 D HN 0.662 nan 8.370 nan 0.000 0.531 113 G N -0.384 108.223 108.800 -0.322 0.000 2.157 113 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.248 113 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.248 113 G C 0.198 174.977 174.900 -0.202 0.000 0.979 113 G CA 0.201 45.201 45.100 -0.166 0.000 0.650 113 G HN 0.422 nan 8.290 nan 0.000 0.529 114 S N -0.418 115.125 115.700 -0.262 0.000 2.548 114 S HA 0.552 5.021 4.470 -0.001 0.000 0.277 114 S C 0.395 174.768 174.600 -0.379 0.000 1.315 114 S CA -0.154 57.868 58.200 -0.296 0.000 1.050 114 S CB 2.173 65.222 63.200 -0.251 0.000 0.918 114 S HN 0.741 nan 8.310 nan 0.000 0.497 115 V N 4.132 123.683 119.914 -0.604 0.000 2.495 115 V HA 0.530 4.650 4.120 -0.001 0.000 0.298 115 V C -0.378 175.302 176.094 -0.690 0.000 1.031 115 V CA -0.725 61.123 62.300 -0.754 0.000 0.871 115 V CB 1.587 32.649 31.823 -1.269 0.000 0.988 115 V HN 0.828 nan 8.190 nan 0.000 0.432 116 M N 6.256 125.624 119.600 -0.386 0.000 2.181 116 M HA 0.682 5.161 4.480 -0.001 0.000 0.323 116 M C -1.797 174.491 176.300 -0.020 0.000 1.004 116 M CA -0.765 54.419 55.300 -0.193 0.000 0.941 116 M CB 1.335 33.862 32.600 -0.122 0.000 1.579 116 M HN 0.540 nan 8.290 nan 0.000 0.427 117 F N 6.883 126.772 119.950 -0.103 0.000 2.539 117 F HA 0.695 5.222 4.527 -0.001 0.000 0.318 117 F C -1.663 174.144 175.800 0.012 0.000 1.135 117 F CA -1.477 56.521 58.000 -0.004 0.000 0.915 117 F CB 1.257 40.345 39.000 0.146 0.000 1.176 117 F HN 0.561 nan 8.300 nan 0.000 0.440 118 I N 8.377 128.735 120.570 -0.354 0.000 2.750 118 I HA 0.254 4.423 4.170 -0.001 0.000 0.279 118 I C -2.473 173.345 176.117 -0.498 0.000 1.206 118 I CA -1.660 59.416 61.300 -0.374 0.000 1.101 118 I CB 1.072 38.962 38.000 -0.184 0.000 1.431 118 I HN 0.323 nan 8.210 nan 0.000 0.551 119 P HA 0.219 nan 4.420 nan 0.000 0.276 119 P C -0.192 176.965 177.300 -0.238 0.000 1.243 119 P CA -0.083 62.753 63.100 -0.440 0.000 0.768 119 P CB 1.322 32.760 31.700 -0.438 0.000 0.856 120 A N 4.412 127.089 122.820 -0.238 0.000 2.401 120 A HA 0.360 4.679 4.320 -0.001 0.000 0.259 120 A C 0.087 177.595 177.584 -0.126 0.000 1.103 120 A CA -0.049 51.912 52.037 -0.127 0.000 0.789 120 A CB 0.102 18.985 19.000 -0.195 0.000 1.035 120 A HN 0.605 nan 8.150 nan 0.000 0.491 121 Q N 0.349 120.022 119.800 -0.211 0.000 2.379 121 Q HA 0.447 4.786 4.340 -0.001 0.000 0.278 121 Q C -0.849 174.921 176.000 -0.383 0.000 1.068 121 Q CA -0.699 54.925 55.803 -0.298 0.000 0.816 121 Q CB 2.906 31.439 28.738 -0.342 0.000 1.387 121 Q HN 0.800 nan 8.270 nan 0.000 0.413 122 R N 2.210 122.587 120.500 -0.205 0.000 2.343 122 R HA 0.532 4.871 4.340 -0.001 0.000 0.320 122 R C -1.703 174.566 176.300 -0.051 0.000 0.956 122 R CA -0.597 55.426 56.100 -0.129 0.000 0.836 122 R CB 0.782 31.049 30.300 -0.055 0.000 1.151 122 R HN 0.504 nan 8.270 nan 0.000 0.450 123 L N 3.099 124.342 121.223 0.032 0.000 2.333 123 L HA 0.452 4.791 4.340 -0.001 0.000 0.280 123 L C -1.177 175.826 176.870 0.223 0.000 1.004 123 L CA 0.016 54.956 54.840 0.166 0.000 0.820 123 L CB 2.267 44.528 42.059 0.336 0.000 1.247 123 L HN 0.536 nan 8.230 nan 0.000 0.416 124 S N 5.602 121.406 115.700 0.174 0.000 2.457 124 S HA 0.742 5.212 4.470 -0.001 0.000 0.289 124 S C -0.676 174.065 174.600 0.235 0.000 1.163 124 S CA -0.338 57.958 58.200 0.160 0.000 1.078 124 S CB 0.402 63.639 63.200 0.062 0.000 0.987 124 S HN 0.530 nan 8.310 nan 0.000 0.482 125 F N -0.006 119.950 119.950 0.011 0.000 2.664 125 F HA 0.682 5.209 4.527 -0.001 0.000 0.317 125 F C -0.886 174.916 175.800 0.002 0.000 1.108 125 F CA -1.669 56.331 58.000 -0.000 0.000 0.957 125 F CB 1.022 40.017 39.000 -0.009 0.000 1.365 125 F HN 0.264 nan 8.300 nan 0.000 0.475 126 M N 3.024 122.591 119.600 -0.056 0.000 2.251 126 M HA 0.369 4.848 4.480 -0.001 0.000 0.346 126 M C -0.915 175.230 176.300 -0.259 0.000 1.499 126 M CA -0.024 55.199 55.300 -0.127 0.000 1.128 126 M CB 0.517 33.125 32.600 0.014 0.000 1.809 126 M HN 0.700 nan 8.290 nan 0.000 0.464 127 c N 3.792 122.202 118.600 -0.315 0.000 2.947 127 c HA 0.265 4.835 4.570 -0.001 0.000 0.401 127 c C -1.231 172.776 174.090 -0.138 0.000 1.019 127 c CA -0.957 55.215 56.329 -0.261 0.000 1.230 127 c CB 1.397 43.618 42.510 -0.482 0.000 1.644 127 c HN 0.869 nan 8.230 nan 0.000 0.523 128 D N 6.789 127.152 120.400 -0.063 0.000 2.365 128 D HA 0.335 4.974 4.640 -0.001 0.000 0.237 128 D C -1.355 174.922 176.300 -0.038 0.000 1.190 128 D CA -1.702 52.272 54.000 -0.044 0.000 0.867 128 D CB 1.485 42.266 40.800 -0.031 0.000 1.050 128 D HN 0.526 nan 8.370 nan 0.000 0.491 129 P HA 0.037 nan 4.420 nan 0.000 0.255 129 P C -0.122 177.131 177.300 -0.079 0.000 1.357 129 P CA -0.228 62.846 63.100 -0.043 0.000 0.839 129 P CB -0.234 31.477 31.700 0.019 0.000 1.356 130 T N 0.892 115.409 114.554 -0.061 0.000 2.866 130 T HA 0.273 4.622 4.350 -0.001 0.000 0.293 130 T C 1.514 176.163 174.700 -0.085 0.000 1.005 130 T CA 1.588 63.655 62.100 -0.055 0.000 1.162 130 T CB -0.230 68.614 68.868 -0.040 0.000 0.968 130 T HN 0.397 nan 8.240 nan 0.000 0.530 131 G N 2.083 110.842 108.800 -0.069 0.000 2.175 131 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.244 131 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.244 131 G C 1.063 175.901 174.900 -0.103 0.000 0.982 131 G CA 0.190 45.244 45.100 -0.077 0.000 0.641 131 G HN 0.722 nan 8.290 nan 0.000 0.527 132 V N 1.514 121.357 119.914 -0.120 0.000 2.594 132 V HA 0.015 4.134 4.120 -0.001 0.000 0.253 132 V C 1.680 177.776 176.094 0.003 0.000 1.069 132 V CA 2.830 65.053 62.300 -0.130 0.000 1.082 132 V CB -0.252 31.531 31.823 -0.067 0.000 0.680 132 V HN 0.666 nan 8.190 nan 0.000 0.469 133 D N 0.411 120.820 120.400 0.015 0.000 3.072 133 D HA 0.311 4.951 4.640 -0.001 0.000 0.250 133 D C 0.130 176.434 176.300 0.006 0.000 1.304 133 D CA 0.472 54.490 54.000 0.030 0.000 0.861 133 D CB -0.033 40.786 40.800 0.032 0.000 1.062 133 D HN 0.537 nan 8.370 nan 0.000 0.481 134 S N -1.677 114.020 115.700 -0.006 0.000 2.611 134 S HA 0.318 4.788 4.470 -0.001 0.000 0.268 134 S C 0.460 175.050 174.600 -0.016 0.000 1.156 134 S CA -0.846 57.346 58.200 -0.013 0.000 0.817 134 S CB 1.598 64.784 63.200 -0.023 0.000 1.122 134 S HN -0.185 nan 8.310 nan 0.000 0.466 135 E N 0.953 121.144 120.200 -0.014 0.000 2.085 135 E HA -0.075 4.275 4.350 -0.001 0.000 0.194 135 E C 1.514 178.100 176.600 -0.022 0.000 0.994 135 E CA 1.969 58.361 56.400 -0.014 0.000 0.801 135 E CB -0.332 29.362 29.700 -0.011 0.000 0.743 135 E HN 0.744 nan 8.360 nan 0.000 0.453 136 E N -0.726 119.455 120.200 -0.031 0.000 2.216 136 E HA 0.185 4.534 4.350 -0.001 0.000 0.192 136 E C 1.079 177.638 176.600 -0.068 0.000 0.988 136 E CA 0.649 57.024 56.400 -0.042 0.000 0.834 136 E CB -0.161 29.515 29.700 -0.040 0.000 0.772 136 E HN 0.287 nan 8.360 nan 0.000 0.479 137 G N 0.313 109.061 108.800 -0.087 0.000 2.698 137 G HA2 -0.046 3.913 3.960 -0.001 0.000 0.233 137 G HA3 -0.046 3.913 3.960 -0.001 0.000 0.233 137 G C -0.183 174.571 174.900 -0.243 0.000 1.352 137 G CA -0.498 44.505 45.100 -0.162 0.000 0.879 137 G HN 0.607 nan 8.290 nan 0.000 0.567 138 A N -1.422 121.117 122.820 -0.469 0.000 2.354 138 A HA 0.947 5.267 4.320 -0.001 0.000 0.321 138 A C 0.064 177.393 177.584 -0.424 0.000 1.125 138 A CA 0.563 52.299 52.037 -0.502 0.000 0.799 138 A CB 1.856 20.408 19.000 -0.745 0.000 1.293 138 A HN 1.617 nan 8.150 nan 0.000 0.452 139 T N 0.737 115.184 114.554 -0.178 0.000 2.841 139 T HA 0.555 4.904 4.350 -0.001 0.000 0.285 139 T C -0.703 174.056 174.700 0.098 0.000 0.991 139 T CA -0.212 61.885 62.100 -0.006 0.000 0.966 139 T CB 0.486 69.352 68.868 -0.004 0.000 0.962 139 T HN 0.812 nan 8.240 nan 0.000 0.438 140 c N 1.881 120.627 118.600 0.243 0.000 2.848 140 c HA 1.051 5.620 4.570 -0.001 0.000 0.317 140 c C 0.001 174.243 174.090 0.253 0.000 1.260 140 c CA -0.974 55.523 56.329 0.280 0.000 1.656 140 c CB 1.069 43.847 42.510 0.446 0.000 2.174 140 c HN 1.074 nan 8.230 nan 0.000 0.479 141 A N 0.196 123.180 122.820 0.273 0.000 2.549 141 A HA 0.871 5.191 4.320 -0.001 0.000 0.297 141 A C -1.533 176.118 177.584 0.110 0.000 1.061 141 A CA -0.467 51.647 52.037 0.128 0.000 0.690 141 A CB 1.596 20.641 19.000 0.074 0.000 1.287 141 A HN 1.718 nan 8.150 nan 0.000 0.402 142 V N 1.946 121.802 119.914 -0.097 0.000 2.777 142 V HA 0.543 4.663 4.120 -0.001 0.000 0.306 142 V C -1.096 174.890 176.094 -0.180 0.000 1.112 142 V CA -0.695 61.485 62.300 -0.201 0.000 0.917 142 V CB 1.942 33.410 31.823 -0.593 0.000 1.018 142 V HN 0.918 nan 8.190 nan 0.000 0.426 143 K N 5.510 125.820 120.400 -0.149 0.000 2.143 143 K HA 0.599 4.918 4.320 -0.001 0.000 0.272 143 K C -1.370 175.115 176.600 -0.191 0.000 1.001 143 K CA -0.107 56.127 56.287 -0.089 0.000 0.915 143 K CB 1.426 33.857 32.500 -0.116 0.000 1.047 143 K HN 0.562 nan 8.250 nan 0.000 0.458 144 F N 0.248 120.216 119.950 0.031 0.000 2.508 144 F HA 0.623 5.149 4.527 -0.001 0.000 0.325 144 F C 0.782 176.643 175.800 0.102 0.000 1.090 144 F CA -0.359 57.731 58.000 0.150 0.000 0.945 144 F CB 2.418 41.545 39.000 0.212 0.000 1.156 144 F HN 0.617 nan 8.300 nan 0.000 0.463 145 G N 0.316 109.355 108.800 0.397 0.000 2.506 145 G HA2 0.377 4.336 3.960 -0.001 0.000 0.292 145 G HA3 0.377 4.336 3.960 -0.001 0.000 0.292 145 G C -1.538 173.642 174.900 0.468 0.000 1.425 145 G CA -0.881 44.402 45.100 0.305 0.000 0.788 145 G HN 0.628 nan 8.290 nan 0.000 0.490 146 S N -0.784 115.142 115.700 0.375 0.000 2.566 146 S HA 0.083 4.552 4.470 -0.001 0.000 0.280 146 S C 0.973 175.875 174.600 0.505 0.000 1.343 146 S CA 0.042 58.490 58.200 0.414 0.000 1.036 146 S CB 0.314 63.751 63.200 0.395 0.000 0.866 146 S HN 0.572 nan 8.310 nan 0.000 0.526 147 W N 3.400 124.825 121.300 0.209 0.000 2.523 147 W HA 0.050 4.709 4.660 -0.001 0.000 0.278 147 W C 1.284 177.845 176.519 0.070 0.000 1.236 147 W CA 1.216 58.621 57.345 0.100 0.000 1.306 147 W CB 0.153 29.609 29.460 -0.007 0.000 1.101 147 W HN 0.707 nan 8.180 nan 0.000 0.577 148 V N -3.658 116.298 119.914 0.070 0.000 3.451 148 V HA 0.279 4.398 4.120 -0.001 0.000 0.288 148 V C -0.683 175.308 176.094 -0.171 0.000 1.502 148 V CA -0.175 62.037 62.300 -0.147 0.000 1.026 148 V CB -0.748 30.913 31.823 -0.269 0.000 0.840 148 V HN -0.065 nan 8.190 nan 0.000 0.437 149 Y N 2.591 122.984 120.300 0.154 0.000 2.331 149 Y HA 0.724 5.274 4.550 -0.001 0.000 0.338 149 Y C 1.092 177.057 175.900 0.109 0.000 0.992 149 Y CA -0.226 57.953 58.100 0.131 0.000 1.121 149 Y CB 1.682 40.225 38.460 0.139 0.000 1.184 149 Y HN 0.294 nan 8.280 nan 0.000 0.469 150 S N 1.019 116.834 115.700 0.191 0.000 2.617 150 S HA 0.196 4.665 4.470 -0.001 0.000 0.259 150 S C 1.543 176.063 174.600 -0.133 0.000 1.301 150 S CA -0.159 57.958 58.200 -0.138 0.000 0.984 150 S CB 0.822 63.756 63.200 -0.443 0.000 0.954 150 S HN 0.947 nan 8.310 nan 0.000 0.572 151 G N -0.368 108.212 108.800 -0.366 0.000 2.559 151 G HA2 -0.019 3.940 3.960 -0.001 0.000 0.216 151 G HA3 -0.019 3.940 3.960 -0.001 0.000 0.216 151 G C 0.606 175.484 174.900 -0.038 0.000 1.126 151 G CA 0.161 45.129 45.100 -0.220 0.000 0.778 151 G HN 0.621 nan 8.290 nan 0.000 0.543 152 F N 0.547 120.419 119.950 -0.130 0.000 2.797 152 F HA 0.273 4.799 4.527 -0.001 0.000 0.302 152 F C 2.150 177.931 175.800 -0.033 0.000 1.130 152 F CA -0.198 57.762 58.000 -0.067 0.000 1.387 152 F CB 0.254 39.220 39.000 -0.057 0.000 1.107 152 F HN 0.297 nan 8.300 nan 0.000 0.577 153 E N -0.642 119.650 120.200 0.153 0.000 2.288 153 E HA 0.257 4.606 4.350 -0.001 0.000 0.200 153 E C 0.245 176.832 176.600 -0.023 0.000 0.880 153 E CA 0.291 56.736 56.400 0.075 0.000 0.971 153 E CB 0.862 30.670 29.700 0.180 0.000 0.954 153 E HN 0.075 nan 8.360 nan 0.000 0.489 154 I N 2.393 122.979 120.570 0.027 0.000 2.382 154 I HA 0.156 4.326 4.170 -0.001 0.000 0.285 154 I C -0.887 175.261 176.117 0.053 0.000 1.007 154 I CA -0.689 60.627 61.300 0.027 0.000 1.142 154 I CB 1.350 39.390 38.000 0.066 0.000 1.289 154 I HN -0.044 nan 8.210 nan 0.000 0.453 155 D N 7.287 127.718 120.400 0.051 0.000 2.374 155 D HA 0.155 4.794 4.640 -0.001 0.000 0.240 155 D C -0.711 175.623 176.300 0.056 0.000 1.229 155 D CA -0.293 53.737 54.000 0.050 0.000 0.895 155 D CB 0.794 41.627 40.800 0.055 0.000 1.046 155 D HN 0.193 nan 8.370 nan 0.000 0.498 156 L N 4.174 125.428 121.223 0.052 0.000 2.290 156 L HA 0.373 4.712 4.340 -0.001 0.000 0.284 156 L C -0.234 176.666 176.870 0.049 0.000 1.078 156 L CA 0.207 55.085 54.840 0.064 0.000 0.815 156 L CB 0.486 42.591 42.059 0.077 0.000 1.162 156 L HN 0.243 nan 8.230 nan 0.000 0.435 157 K N 2.084 122.513 120.400 0.049 0.000 2.444 157 K HA 0.690 5.010 4.320 -0.001 0.000 0.252 157 K C -0.914 175.702 176.600 0.027 0.000 0.993 157 K CA -0.844 55.464 56.287 0.036 0.000 0.847 157 K CB 2.068 34.588 32.500 0.034 0.000 1.340 157 K HN 0.634 nan 8.250 nan 0.000 0.446 158 T N -2.286 112.280 114.554 0.021 0.000 2.888 158 T HA 0.207 4.556 4.350 -0.001 0.000 0.284 158 T C -0.343 174.359 174.700 0.003 0.000 1.017 158 T CA -0.855 61.253 62.100 0.012 0.000 1.022 158 T CB 1.400 70.284 68.868 0.027 0.000 1.013 158 T HN 0.415 nan 8.240 nan 0.000 0.465 159 D N 3.537 123.930 120.400 -0.011 0.000 2.551 159 D HA 0.229 4.869 4.640 -0.001 0.000 0.223 159 D C 0.617 176.917 176.300 0.001 0.000 1.144 159 D CA 0.773 54.767 54.000 -0.010 0.000 1.025 159 D CB -1.064 39.720 40.800 -0.026 0.000 1.085 159 D HN 1.101 nan 8.370 nan 0.000 0.506 160 T N 0.906 115.463 114.554 0.006 0.000 0.541 160 T HA -0.210 4.140 4.350 -0.001 0.000 0.774 160 T C 0.403 175.113 174.700 0.016 0.000 0.992 160 T CA -0.056 62.050 62.100 0.010 0.000 4.077 160 T CB -0.510 68.362 68.868 0.008 0.000 2.303 160 T HN 0.246 nan 8.240 nan 0.000 0.398 161 D N 1.031 121.439 120.400 0.015 0.000 2.340 161 D HA 0.102 4.742 4.640 -0.001 0.000 0.220 161 D C 0.679 176.988 176.300 0.015 0.000 1.039 161 D CA 0.475 54.485 54.000 0.017 0.000 0.866 161 D CB 0.162 40.970 40.800 0.013 0.000 0.913 161 D HN 0.466 nan 8.370 nan 0.000 0.523 162 Q N 0.807 120.616 119.800 0.014 0.000 2.314 162 Q HA 0.264 4.603 4.340 -0.001 0.000 0.259 162 Q C -0.026 175.985 176.000 0.020 0.000 0.951 162 Q CA -0.578 55.232 55.803 0.011 0.000 0.909 162 Q CB 2.402 31.144 28.738 0.008 0.000 1.236 162 Q HN -0.073 nan 8.270 nan 0.000 0.444 163 V N 2.456 122.381 119.914 0.017 0.000 2.763 163 V HA -0.092 4.027 4.120 -0.001 0.000 0.306 163 V C 0.503 176.615 176.094 0.030 0.000 1.059 163 V CA -0.008 62.312 62.300 0.033 0.000 1.138 163 V CB 0.721 32.548 31.823 0.006 0.000 0.940 163 V HN 0.648 nan 8.190 nan 0.000 0.489 164 D N 4.063 124.489 120.400 0.044 0.000 2.338 164 D HA 0.161 4.801 4.640 -0.001 0.000 0.255 164 D C 0.431 176.758 176.300 0.045 0.000 1.237 164 D CA 0.206 54.228 54.000 0.036 0.000 0.883 164 D CB 0.636 41.456 40.800 0.033 0.000 1.087 164 D HN 0.447 nan 8.370 nan 0.000 0.485 165 L N 2.962 124.209 121.223 0.040 0.000 2.769 165 L HA 0.049 4.389 4.340 -0.001 0.000 0.240 165 L C 2.043 178.966 176.870 0.089 0.000 1.163 165 L CA -0.057 54.822 54.840 0.065 0.000 0.962 165 L CB 0.014 42.078 42.059 0.008 0.000 1.258 165 L HN 0.373 nan 8.230 nan 0.000 0.513 166 S N -1.631 114.104 115.700 0.058 0.000 2.447 166 S HA -0.085 4.385 4.470 -0.001 0.000 0.233 166 S C 1.494 176.128 174.600 0.056 0.000 1.006 166 S CA 0.994 59.225 58.200 0.052 0.000 0.957 166 S CB -0.086 63.134 63.200 0.034 0.000 0.773 166 S HN 0.318 nan 8.310 nan 0.000 0.507 167 S N 0.104 115.831 115.700 0.045 0.000 2.575 167 S HA 0.311 4.780 4.470 -0.001 0.000 0.237 167 S C -0.249 174.378 174.600 0.044 0.000 0.975 167 S CA -0.732 57.477 58.200 0.015 0.000 0.960 167 S CB -0.325 62.827 63.200 -0.081 0.000 0.822 167 S HN 0.632 nan 8.310 nan 0.000 0.472 168 Y N 2.720 123.026 120.300 0.010 0.000 2.526 168 Y HA 0.171 4.721 4.550 -0.001 0.000 0.330 168 Y C 0.133 176.094 175.900 0.102 0.000 1.156 168 Y CA -0.887 57.239 58.100 0.044 0.000 1.419 168 Y CB 0.149 38.631 38.460 0.037 0.000 1.250 168 Y HN 0.296 nan 8.280 nan 0.000 0.540 169 Y N 6.251 126.178 120.300 -0.620 0.000 2.677 169 Y HA 0.208 4.758 4.550 -0.001 0.000 0.335 169 Y C 0.842 176.650 175.900 -0.154 0.000 1.162 169 Y CA -0.437 57.453 58.100 -0.350 0.000 1.483 169 Y CB 0.561 38.795 38.460 -0.378 0.000 1.209 169 Y HN 0.781 nan 8.280 nan 0.000 0.528 170 A N 3.556 126.209 122.820 -0.278 0.000 2.119 170 A HA -0.024 4.295 4.320 -0.001 0.000 0.217 170 A C 1.595 178.921 177.584 -0.430 0.000 1.153 170 A CA 1.296 53.201 52.037 -0.221 0.000 0.692 170 A CB -0.219 18.727 19.000 -0.091 0.000 0.799 170 A HN 0.614 nan 8.150 nan 0.000 0.458 171 S N -0.096 114.975 115.700 -1.049 0.000 2.588 171 S HA 0.221 4.690 4.470 -0.001 0.000 0.245 171 S C 0.490 174.662 174.600 -0.714 0.000 1.021 171 S CA -0.128 57.594 58.200 -0.797 0.000 1.006 171 S CB -0.075 62.793 63.200 -0.553 0.000 0.830 171 S HN 0.474 nan 8.310 nan 0.000 0.468 172 S N 1.742 117.101 115.700 -0.569 0.000 2.573 172 S HA 0.121 4.591 4.470 -0.001 0.000 0.277 172 S C 1.426 175.992 174.600 -0.056 0.000 1.346 172 S CA -0.277 57.880 58.200 -0.071 0.000 1.034 172 S CB 0.420 63.683 63.200 0.105 0.000 0.879 172 S HN 0.197 nan 8.310 nan 0.000 0.528 173 K N 2.110 122.463 120.400 -0.080 0.000 2.280 173 K HA -0.052 4.267 4.320 -0.001 0.000 0.202 173 K C -0.361 175.894 176.600 -0.575 0.000 1.047 173 K CA 1.255 57.316 56.287 -0.376 0.000 0.942 173 K CB -0.282 31.868 32.500 -0.583 0.000 0.739 173 K HN 0.652 nan 8.250 nan 0.000 0.457 174 Y N 1.233 121.634 120.300 0.169 0.000 2.350 174 Y HA 0.186 4.736 4.550 -0.001 0.000 0.338 174 Y C 0.310 176.356 175.900 0.243 0.000 0.961 174 Y CA -1.528 56.708 58.100 0.228 0.000 1.100 174 Y CB 1.206 39.838 38.460 0.287 0.000 1.179 174 Y HN -0.006 nan 8.280 nan 0.000 0.454 175 E N 2.899 123.274 120.200 0.292 0.000 2.277 175 E HA 0.436 4.786 4.350 -0.001 0.000 0.274 175 E C -0.976 175.678 176.600 0.091 0.000 1.022 175 E CA -0.723 55.772 56.400 0.159 0.000 0.853 175 E CB 1.201 30.955 29.700 0.090 0.000 1.086 175 E HN 0.389 nan 8.360 nan 0.000 0.397 176 I N 4.332 124.825 120.570 -0.129 0.000 2.325 176 I HA 0.042 4.212 4.170 -0.001 0.000 0.291 176 I C 1.040 177.124 176.117 -0.056 0.000 1.019 176 I CA -0.343 60.865 61.300 -0.153 0.000 1.302 176 I CB 0.733 38.474 38.000 -0.431 0.000 1.401 176 I HN 0.801 nan 8.210 nan 0.000 0.485 177 L N 4.346 125.574 121.223 0.009 0.000 2.202 177 L HA 0.047 4.387 4.340 -0.001 0.000 0.205 177 L C 0.752 177.617 176.870 -0.009 0.000 1.083 177 L CA 0.663 55.504 54.840 0.002 0.000 0.790 177 L CB -0.159 41.906 42.059 0.011 0.000 0.942 177 L HN 0.798 nan 8.230 nan 0.000 0.452 178 S N -1.272 114.426 115.700 -0.003 0.000 2.567 178 S HA 0.761 5.230 4.470 -0.001 0.000 0.270 178 S C -1.124 173.469 174.600 -0.010 0.000 1.152 178 S CA -0.434 57.759 58.200 -0.012 0.000 0.835 178 S CB 2.328 65.526 63.200 -0.003 0.000 1.115 178 S HN 0.092 nan 8.310 nan 0.000 0.459 179 A N 1.548 124.353 122.820 -0.024 0.000 2.429 179 A HA 0.857 5.176 4.320 -0.001 0.000 0.289 179 A C -0.233 177.336 177.584 -0.026 0.000 1.043 179 A CA -0.310 51.708 52.037 -0.032 0.000 0.722 179 A CB 1.136 20.103 19.000 -0.055 0.000 1.243 179 A HN 1.778 nan 8.150 nan 0.000 0.415 180 T N -0.175 114.363 114.554 -0.027 0.000 2.916 180 T HA 0.746 5.096 4.350 -0.001 0.000 0.292 180 T C -0.786 173.898 174.700 -0.027 0.000 1.055 180 T CA -0.683 61.407 62.100 -0.016 0.000 1.009 180 T CB 1.664 70.528 68.868 -0.006 0.000 1.118 180 T HN 0.925 nan 8.240 nan 0.000 0.497 181 Q N 0.655 120.456 119.800 0.002 0.000 2.414 181 Q HA 0.547 4.886 4.340 -0.001 0.000 0.256 181 Q C -1.494 174.529 176.000 0.038 0.000 0.974 181 Q CA -0.833 54.986 55.803 0.026 0.000 0.723 181 Q CB 1.326 30.125 28.738 0.102 0.000 1.281 181 Q HN 0.598 nan 8.270 nan 0.000 0.470 182 T N 2.137 116.710 114.554 0.031 0.000 2.809 182 T HA 0.357 4.706 4.350 -0.001 0.000 0.284 182 T C -0.576 174.142 174.700 0.030 0.000 0.992 182 T CA -0.686 61.429 62.100 0.026 0.000 0.957 182 T CB 1.453 70.329 68.868 0.014 0.000 0.942 182 T HN 0.513 nan 8.240 nan 0.000 0.439 183 R N 2.932 123.449 120.500 0.028 0.000 2.449 183 R HA 0.174 4.514 4.340 -0.001 0.000 0.296 183 R C -0.511 175.794 176.300 0.008 0.000 1.047 183 R CA 0.197 56.311 56.100 0.023 0.000 1.018 183 R CB 0.374 30.687 30.300 0.020 0.000 0.962 183 R HN 0.632 nan 8.270 nan 0.000 0.428 184 Q N 2.866 122.665 119.800 -0.003 0.000 2.356 184 Q HA 0.410 4.750 4.340 -0.001 0.000 0.270 184 Q C -1.308 174.666 176.000 -0.042 0.000 1.058 184 Q CA -1.004 54.788 55.803 -0.018 0.000 0.802 184 Q CB 3.013 31.739 28.738 -0.020 0.000 1.303 184 Q HN 0.345 nan 8.270 nan 0.000 0.444 185 V N 2.006 121.890 119.914 -0.050 0.000 2.555 185 V HA 0.418 4.537 4.120 -0.001 0.000 0.302 185 V C -0.497 175.528 176.094 -0.116 0.000 1.038 185 V CA -0.664 61.577 62.300 -0.099 0.000 0.887 185 V CB 1.856 33.634 31.823 -0.075 0.000 0.991 185 V HN 0.716 nan 8.190 nan 0.000 0.434 186 Q N 1.472 121.134 119.800 -0.229 0.000 2.394 186 Q HA 0.580 4.920 4.340 -0.001 0.000 0.273 186 Q C -1.696 174.011 176.000 -0.489 0.000 1.089 186 Q CA -0.818 54.823 55.803 -0.270 0.000 0.812 186 Q CB 2.724 31.267 28.738 -0.324 0.000 1.353 186 Q HN 0.848 nan 8.270 nan 0.000 0.438 187 H N 0.245 119.146 119.070 -0.281 0.000 2.572 187 H HA 0.389 4.945 4.556 -0.001 0.000 0.359 187 H C -1.395 173.775 175.328 -0.264 0.000 1.134 187 H CA -0.284 55.609 56.048 -0.258 0.000 1.187 187 H CB 1.168 30.859 29.762 -0.118 0.000 1.597 187 H HN 0.455 nan 8.280 nan 0.000 0.524 188 Y N 0.212 120.610 120.300 0.164 0.000 2.361 188 Y HA 0.112 4.662 4.550 -0.001 0.000 0.332 188 Y C 1.544 177.494 175.900 0.083 0.000 1.101 188 Y CA -0.577 57.567 58.100 0.073 0.000 1.137 188 Y CB 1.707 40.165 38.460 -0.004 0.000 1.207 188 Y HN 0.753 nan 8.280 nan 0.000 0.463 189 S N -0.660 115.166 115.700 0.210 0.000 2.442 189 S HA -0.217 4.253 4.470 -0.001 0.000 0.236 189 S C 1.760 176.425 174.600 0.109 0.000 1.007 189 S CA 1.119 59.393 58.200 0.123 0.000 0.965 189 S CB -1.101 62.147 63.200 0.081 0.000 0.773 189 S HN 0.920 nan 8.310 nan 0.000 0.504 190 C N 0.259 119.632 119.300 0.120 0.000 2.432 190 C HA 0.369 4.828 4.460 -0.001 0.000 0.282 190 C C 1.036 176.096 174.990 0.115 0.000 1.388 190 C CA -1.108 57.967 59.018 0.095 0.000 1.777 190 C CB -2.076 25.708 27.740 0.073 0.000 1.882 190 C HN 0.632 nan 8.230 nan 0.000 0.520 191 C N 0.017 119.413 119.300 0.161 0.000 2.782 191 C HA 0.475 4.935 4.460 -0.001 0.000 0.328 191 C C -1.464 173.631 174.990 0.175 0.000 1.145 191 C CA -0.531 58.593 59.018 0.177 0.000 1.358 191 C CB 1.511 29.402 27.740 0.251 0.000 1.841 191 C HN 0.182 nan 8.230 nan 0.000 0.477 192 P HA -0.072 nan 4.420 nan 0.000 0.216 192 P C 0.378 177.706 177.300 0.047 0.000 1.153 192 P CA 1.118 64.309 63.100 0.151 0.000 0.844 192 P CB -0.025 31.803 31.700 0.214 0.000 0.787 193 E N 1.826 121.916 120.200 -0.184 0.000 2.413 193 E HA 0.043 4.392 4.350 -0.001 0.000 0.263 193 E C -2.364 173.718 176.600 -0.863 0.000 1.015 193 E CA -1.874 53.991 56.400 -0.891 0.000 0.916 193 E CB -0.699 28.534 29.700 -0.778 0.000 0.947 193 E HN 0.185 nan 8.360 nan 0.000 0.440 194 P HA 0.161 nan 4.420 nan 0.000 0.278 194 P C -1.244 175.467 177.300 -0.983 0.000 1.238 194 P CA -0.202 62.271 63.100 -1.045 0.000 0.794 194 P CB 0.179 31.467 31.700 -0.686 0.000 0.955 195 Y N 1.579 121.561 120.300 -0.529 0.000 2.328 195 Y HA 0.510 5.060 4.550 -0.001 0.000 0.336 195 Y C 0.467 176.207 175.900 -0.268 0.000 0.960 195 Y CA -0.481 57.424 58.100 -0.325 0.000 1.134 195 Y CB 1.431 39.707 38.460 -0.308 0.000 1.166 195 Y HN 0.129 nan 8.280 nan 0.000 0.464 196 I N 4.446 124.974 120.570 -0.069 0.000 2.447 196 I HA 0.355 4.524 4.170 -0.001 0.000 0.287 196 I C -1.138 174.965 176.117 -0.023 0.000 1.023 196 I CA -0.689 60.573 61.300 -0.064 0.000 1.083 196 I CB 1.591 39.556 38.000 -0.057 0.000 1.245 196 I HN 0.514 nan 8.210 nan 0.000 0.434 197 D N 5.492 125.871 120.400 -0.034 0.000 2.340 197 D HA 0.484 5.124 4.640 -0.001 0.000 0.240 197 D C -0.656 175.663 176.300 0.032 0.000 1.001 197 D CA -0.406 53.578 54.000 -0.027 0.000 0.888 197 D CB 3.072 43.819 40.800 -0.089 0.000 1.310 197 D HN 0.025 nan 8.370 nan 0.000 0.474 198 V N 2.078 122.053 119.914 0.102 0.000 2.370 198 V HA 0.231 4.351 4.120 -0.001 0.000 0.283 198 V C -0.036 176.148 176.094 0.150 0.000 1.023 198 V CA -0.752 61.626 62.300 0.130 0.000 0.857 198 V CB 1.245 33.173 31.823 0.176 0.000 0.985 198 V HN 0.383 nan 8.190 nan 0.000 0.443 199 N N 4.165 122.909 118.700 0.075 0.000 2.439 199 N HA 0.358 5.097 4.740 -0.001 0.000 0.249 199 N C -0.905 174.609 175.510 0.006 0.000 1.003 199 N CA -0.406 52.668 53.050 0.041 0.000 0.942 199 N CB 1.252 39.747 38.487 0.013 0.000 1.115 199 N HN 0.586 nan 8.380 nan 0.000 0.505 200 L N 5.048 126.250 121.223 -0.036 0.000 2.260 200 L HA 0.494 4.834 4.340 -0.001 0.000 0.289 200 L C -1.188 175.616 176.870 -0.111 0.000 1.057 200 L CA -0.364 54.378 54.840 -0.164 0.000 0.811 200 L CB 0.823 42.643 42.059 -0.399 0.000 1.184 200 L HN 0.274 nan 8.230 nan 0.000 0.429 201 V N 6.166 126.040 119.914 -0.067 0.000 2.409 201 V HA 0.536 4.656 4.120 -0.001 0.000 0.291 201 V C -0.480 175.618 176.094 0.007 0.000 1.020 201 V CA -0.637 61.658 62.300 -0.008 0.000 0.848 201 V CB 1.804 33.632 31.823 0.009 0.000 0.990 201 V HN 0.502 nan 8.190 nan 0.000 0.430 202 V N 4.835 124.790 119.914 0.070 0.000 2.487 202 V HA 0.509 4.628 4.120 -0.001 0.000 0.298 202 V C -0.173 176.072 176.094 0.252 0.000 1.028 202 V CA -0.899 61.471 62.300 0.116 0.000 0.860 202 V CB 1.919 33.791 31.823 0.081 0.000 0.991 202 V HN 0.847 nan 8.190 nan 0.000 0.427 203 K N 5.496 126.012 120.400 0.192 0.000 2.274 203 K HA 0.740 5.060 4.320 -0.001 0.000 0.262 203 K C -1.350 175.381 176.600 0.218 0.000 0.961 203 K CA -0.409 55.967 56.287 0.147 0.000 0.833 203 K CB 1.224 33.748 32.500 0.040 0.000 1.102 203 K HN 0.639 nan 8.250 nan 0.000 0.436 204 F N 1.187 121.134 119.950 -0.005 0.000 2.662 204 F HA 0.635 5.162 4.527 -0.001 0.000 0.312 204 F C -1.252 174.584 175.800 0.059 0.000 1.113 204 F CA -1.226 56.783 58.000 0.016 0.000 0.951 204 F CB 1.170 40.180 39.000 0.016 0.000 1.344 204 F HN 0.537 nan 8.300 nan 0.000 0.462 205 R N -0.115 120.509 120.500 0.207 0.000 2.734 205 R HA 0.465 4.805 4.340 -0.001 0.000 0.271 205 R C -1.746 174.746 176.300 0.321 0.000 1.021 205 R CA -1.070 55.122 56.100 0.152 0.000 0.893 205 R CB 1.736 32.056 30.300 0.034 0.000 1.244 205 R HN 0.755 nan 8.270 nan 0.000 0.464 206 E N 1.848 122.199 120.200 0.251 0.000 2.417 206 E HA 0.001 4.350 4.350 -0.001 0.000 0.261 206 E C -0.426 176.193 176.600 0.030 0.000 1.000 206 E CA -0.095 56.366 56.400 0.101 0.000 0.919 206 E CB 0.923 30.650 29.700 0.045 0.000 0.955 206 E HN 0.279 nan 8.360 nan 0.000 0.455 207 R N 3.193 123.677 120.500 -0.026 0.000 2.442 207 R HA 0.070 4.409 4.340 -0.001 0.000 0.291 207 R C -0.207 176.074 176.300 -0.032 0.000 1.069 207 R CA -0.239 55.852 56.100 -0.015 0.000 1.022 207 R CB 0.459 30.742 30.300 -0.028 0.000 0.976 207 R HN 0.337 nan 8.270 nan 0.000 0.443 208 R N 0.000 120.490 120.500 -0.016 0.000 2.786 208 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 208 R CA 0.000 56.089 56.100 -0.018 0.000 0.921 208 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 208 R HN 0.000 nan 8.270 nan 0.000 0.535