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 2byn_1_C DATA FIRST_RESID -4 DATA SEQUENCE DDDKLHSQAN LMRLKSDLFN RSXMYPGPTK 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 0.000 176.228 176.300 -0.120 0.000 2.045 -4 D CA 0.000 53.958 54.000 -0.069 0.000 0.868 -4 D CB 0.000 40.767 40.800 -0.054 0.000 0.688 -3 D N 1.571 121.878 120.400 -0.156 0.000 2.190 -3 D HA -0.124 4.517 4.640 0.003 0.000 0.200 -3 D C 1.177 177.155 176.300 -0.536 0.000 0.992 -3 D CA 1.087 54.903 54.000 -0.307 0.000 0.854 -3 D CB 0.162 40.815 40.800 -0.244 0.000 0.936 -3 D HN 0.347 nan 8.370 nan 0.000 0.462 -2 D N -0.243 119.988 120.400 -0.281 0.000 2.249 -2 D HA -0.038 4.604 4.640 0.003 0.000 0.205 -2 D C 1.875 178.125 176.300 -0.083 0.000 0.962 -2 D CA 0.346 54.247 54.000 -0.165 0.000 0.860 -2 D CB 0.275 41.056 40.800 -0.031 0.000 0.955 -2 D HN 0.216 nan 8.370 nan 0.000 0.505 -1 K N 0.532 120.880 120.400 -0.086 0.000 2.097 -1 K HA -0.087 4.235 4.320 0.003 0.000 0.205 -1 K C 2.097 178.669 176.600 -0.047 0.000 1.050 -1 K CA 0.324 56.584 56.287 -0.045 0.000 0.938 -1 K CB -0.015 32.461 32.500 -0.039 0.000 0.718 -1 K HN -0.025 nan 8.250 nan 0.000 0.442 0 L N 0.778 121.940 121.223 -0.100 0.000 2.083 0 L HA -0.196 4.146 4.340 0.003 0.000 0.209 0 L C 2.065 178.944 176.870 0.015 0.000 1.083 0 L CA 1.770 56.565 54.840 -0.075 0.000 0.752 0 L CB -0.305 41.675 42.059 -0.132 0.000 0.899 0 L HN 0.258 nan 8.230 nan 0.000 0.433 1 H N -1.492 117.570 119.070 -0.013 0.000 2.395 1 H HA -0.016 4.542 4.556 0.003 0.000 0.299 1 H C 2.527 177.846 175.328 -0.015 0.000 1.070 1 H CA 1.271 57.310 56.048 -0.015 0.000 1.356 1 H CB -0.625 29.130 29.762 -0.012 0.000 1.401 1 H HN 0.511 nan 8.280 nan 0.000 0.524 2 S N 0.437 116.204 115.700 0.111 0.000 2.402 2 S HA -0.157 4.314 4.470 0.003 0.000 0.229 2 S C 1.980 176.592 174.600 0.020 0.000 1.021 2 S CA 0.949 59.183 58.200 0.056 0.000 0.974 2 S CB -0.136 63.089 63.200 0.041 0.000 0.800 2 S HN 0.408 nan 8.310 nan 0.000 0.484 3 Q N 1.168 120.976 119.800 0.013 0.000 2.084 3 Q HA 0.059 4.401 4.340 0.003 0.000 0.202 3 Q C 2.629 178.616 176.000 -0.023 0.000 0.978 3 Q CA 1.525 57.321 55.803 -0.012 0.000 0.844 3 Q CB -0.552 28.179 28.738 -0.011 0.000 0.898 3 Q HN 0.779 nan 8.270 nan 0.000 0.426 4 A N 1.293 124.118 122.820 0.008 0.000 1.930 4 A HA -0.200 4.121 4.320 0.003 0.000 0.217 4 A C 1.763 179.334 177.584 -0.023 0.000 1.175 4 A CA 1.414 53.449 52.037 -0.002 0.000 0.627 4 A CB -0.469 18.551 19.000 0.033 0.000 0.815 4 A HN 0.306 nan 8.150 nan 0.000 0.443 5 N N -0.180 118.518 118.700 -0.005 0.000 2.120 5 N HA -0.146 4.596 4.740 0.003 0.000 0.188 5 N C 1.634 177.105 175.510 -0.065 0.000 1.024 5 N CA 1.587 54.644 53.050 0.012 0.000 0.852 5 N CB -0.476 38.036 38.487 0.042 0.000 1.003 5 N HN 0.420 nan 8.380 nan 0.000 0.424 6 L N 0.966 122.112 121.223 -0.129 0.000 2.027 6 L HA 0.026 4.368 4.340 0.003 0.000 0.206 6 L C 2.085 178.745 176.870 -0.350 0.000 1.074 6 L CA 1.341 56.013 54.840 -0.280 0.000 0.745 6 L CB -0.641 41.298 42.059 -0.200 0.000 0.898 6 L HN -0.008 nan 8.230 nan 0.000 0.433 7 M N -0.604 118.865 119.600 -0.217 0.000 2.108 7 M HA -0.212 4.270 4.480 0.003 0.000 0.261 7 M C 2.438 178.601 176.300 -0.228 0.000 1.066 7 M CA 1.490 56.668 55.300 -0.204 0.000 1.107 7 M CB -1.286 31.247 32.600 -0.112 0.000 1.356 7 M HN 0.303 nan 8.290 nan 0.000 0.406 8 R N -0.090 120.311 120.500 -0.164 0.000 2.066 8 R HA -0.156 4.186 4.340 0.003 0.000 0.232 8 R C 2.208 178.390 176.300 -0.196 0.000 1.131 8 R CA 1.280 57.317 56.100 -0.105 0.000 0.955 8 R CB -0.643 29.663 30.300 0.009 0.000 0.851 8 R HN 0.274 nan 8.270 nan 0.000 0.432 9 L N 1.898 122.896 121.223 -0.376 0.000 1.990 9 L HA -0.233 4.109 4.340 0.003 0.000 0.213 9 L C 1.910 178.230 176.870 -0.917 0.000 1.072 9 L CA 1.982 56.249 54.840 -0.955 0.000 0.755 9 L CB -0.433 40.791 42.059 -1.391 0.000 0.889 9 L HN 0.059 nan 8.230 nan 0.000 0.432 10 K N -0.584 119.243 120.400 -0.956 0.000 2.026 10 K HA -0.144 4.178 4.320 0.003 0.000 0.208 10 K C 2.226 178.305 176.600 -0.868 0.000 1.048 10 K CA 1.695 57.261 56.287 -1.203 0.000 0.929 10 K CB -0.354 31.558 32.500 -0.980 0.000 0.713 10 K HN 0.647 nan 8.250 nan 0.000 0.439 11 S N 1.396 116.828 115.700 -0.447 0.000 2.368 11 S HA -0.180 4.292 4.470 0.003 0.000 0.225 11 S C 1.543 176.047 174.600 -0.160 0.000 1.030 11 S CA 1.578 59.652 58.200 -0.209 0.000 0.999 11 S CB -0.311 62.817 63.200 -0.119 0.000 0.844 11 S HN 0.143 nan 8.310 nan 0.000 0.459 12 D N 1.688 121.971 120.400 -0.194 0.000 2.144 12 D HA 0.042 4.684 4.640 0.003 0.000 0.199 12 D C 1.964 178.214 176.300 -0.084 0.000 0.984 12 D CA 0.981 54.925 54.000 -0.092 0.000 0.834 12 D CB -0.364 40.422 40.800 -0.023 0.000 0.955 12 D HN 0.399 nan 8.370 nan 0.000 0.465 13 L N -0.818 120.271 121.223 -0.223 0.000 2.044 13 L HA -0.042 4.299 4.340 0.003 0.000 0.205 13 L C 2.297 179.284 176.870 0.194 0.000 1.075 13 L CA 0.852 55.655 54.840 -0.062 0.000 0.747 13 L CB -0.310 41.643 42.059 -0.177 0.000 0.903 13 L HN 0.046 nan 8.230 nan 0.000 0.435 14 F N -0.135 119.814 119.950 -0.002 0.000 2.138 14 F HA -0.013 4.516 4.527 0.003 0.000 0.283 14 F C 1.115 176.932 175.800 0.028 0.000 1.100 14 F CA 0.145 58.163 58.000 0.029 0.000 1.189 14 F CB -0.138 38.870 39.000 0.013 0.000 1.060 14 F HN 0.007 nan 8.300 nan 0.000 0.492 15 N N 1.233 120.055 118.700 0.203 0.000 3.331 15 N HA 0.227 4.968 4.740 0.003 0.000 0.303 15 N C -0.629 174.927 175.510 0.076 0.000 1.326 15 N CA -0.107 53.014 53.050 0.118 0.000 1.207 15 N CB 0.345 38.884 38.487 0.087 0.000 1.477 15 N HN 0.204 nan 8.380 nan 0.000 0.541 16 R N 0.314 120.868 120.500 0.090 0.000 3.892 16 R HA -0.024 4.318 4.340 0.003 0.000 0.268 16 R C -1.417 174.940 176.300 0.095 0.000 0.957 16 R CA -0.339 55.804 56.100 0.072 0.000 0.927 16 R CB 0.013 30.343 30.300 0.049 0.000 1.324 16 R HN 0.290 nan 8.270 nan 0.000 0.561 20 Y N 3.055 123.384 120.300 0.049 0.000 2.345 20 Y HA 0.711 5.264 4.550 0.004 0.000 0.331 20 Y C -1.870 174.023 175.900 -0.011 0.000 0.959 20 Y CA -1.062 57.040 58.100 0.003 0.000 1.204 20 Y CB 1.702 40.169 38.460 0.011 0.000 1.135 20 Y HN 0.368 nan 8.280 nan 0.000 0.477 21 P HA 0.313 nan 4.420 nan 0.000 0.258 21 P C 0.201 177.155 177.300 -0.577 0.000 1.416 21 P CA 0.664 63.535 63.100 -0.382 0.000 0.927 21 P CB 0.186 31.748 31.700 -0.228 0.000 1.444 22 G N 1.852 109.816 108.800 -1.393 0.000 2.756 22 G HA2 -0.112 3.850 3.960 0.003 0.000 0.678 22 G HA3 -0.112 3.850 3.960 0.003 0.000 0.678 22 G C -3.166 171.071 174.900 -1.106 0.000 1.349 22 G CA -0.842 43.404 45.100 -1.424 0.000 0.847 22 G HN 0.174 nan 8.290 nan 0.000 0.548 23 P HA 0.474 nan 4.420 nan 0.000 0.274 23 P C 0.260 177.393 177.300 -0.279 0.000 1.231 23 P CA 0.586 63.386 63.100 -0.500 0.000 0.790 23 P CB 1.355 32.722 31.700 -0.555 0.000 0.951 24 T N -2.486 111.985 114.554 -0.138 0.000 2.838 24 T HA 0.374 4.726 4.350 0.003 0.000 0.292 24 T C 1.050 175.744 174.700 -0.010 0.000 1.113 24 T CA -0.842 61.241 62.100 -0.028 0.000 1.008 24 T CB 1.497 70.345 68.868 -0.034 0.000 1.259 24 T HN 0.154 nan 8.240 nan 0.000 0.520 25 K N 0.038 120.448 120.400 0.017 0.000 2.152 25 K HA -0.102 4.219 4.320 0.003 0.000 0.206 25 K C 1.230 177.802 176.600 -0.047 0.000 1.048 25 K CA 1.834 58.117 56.287 -0.007 0.000 0.933 25 K CB -0.072 32.410 32.500 -0.031 0.000 0.721 25 K HN 0.545 nan 8.250 nan 0.000 0.447 26 D N -0.133 120.243 120.400 -0.039 0.000 2.348 26 D HA -0.058 4.584 4.640 0.003 0.000 0.211 26 D C -0.085 176.198 176.300 -0.028 0.000 0.998 26 D CA 0.733 54.710 54.000 -0.039 0.000 0.873 26 D CB 0.371 41.151 40.800 -0.033 0.000 0.925 26 D HN 0.096 nan 8.370 nan 0.000 0.524 27 D N 0.751 121.133 120.400 -0.029 0.000 2.656 27 D HA 0.152 4.794 4.640 0.003 0.000 0.303 27 D C -2.611 173.668 176.300 -0.036 0.000 1.199 27 D CA -1.853 52.136 54.000 -0.018 0.000 0.797 27 D CB 1.312 42.112 40.800 -0.000 0.000 1.170 27 D HN -0.081 nan 8.370 nan 0.000 0.509 28 P HA 0.379 nan 4.420 nan 0.000 0.276 28 P C -0.863 176.416 177.300 -0.035 0.000 1.261 28 P CA -0.800 62.278 63.100 -0.036 0.000 0.800 28 P CB 1.615 33.316 31.700 0.003 0.000 1.066 29 L N -0.040 121.157 121.223 -0.043 0.000 2.434 29 L HA 0.532 4.874 4.340 0.003 0.000 0.260 29 L C -0.846 176.040 176.870 0.026 0.000 0.983 29 L CA -0.150 54.679 54.840 -0.019 0.000 0.820 29 L CB 2.123 44.127 42.059 -0.090 0.000 1.361 29 L HN 0.286 nan 8.230 nan 0.000 0.410 30 T N 2.949 117.545 114.554 0.070 0.000 2.786 30 T HA 0.631 4.983 4.350 0.003 0.000 0.283 30 T C -0.863 173.924 174.700 0.145 0.000 0.992 30 T CA -0.365 61.788 62.100 0.087 0.000 0.954 30 T CB 1.331 70.241 68.868 0.070 0.000 0.934 30 T HN 0.315 nan 8.240 nan 0.000 0.440 31 V N 4.076 124.074 119.914 0.139 0.000 2.370 31 V HA 0.387 4.508 4.120 0.003 0.000 0.283 31 V C 0.467 176.637 176.094 0.128 0.000 1.023 31 V CA -0.703 61.709 62.300 0.187 0.000 0.857 31 V CB 1.563 33.474 31.823 0.146 0.000 0.985 31 V HN 0.936 nan 8.190 nan 0.000 0.443 32 T N 7.151 121.782 114.554 0.128 0.000 2.771 32 T HA 0.635 4.987 4.350 0.003 0.000 0.291 32 T C -0.270 174.441 174.700 0.018 0.000 0.954 32 T CA -0.160 61.975 62.100 0.059 0.000 1.045 32 T CB 0.515 69.408 68.868 0.041 0.000 0.917 32 T HN 0.346 nan 8.240 nan 0.000 0.484 33 L N 2.459 123.657 121.223 -0.042 0.000 2.346 33 L HA 0.840 5.182 4.340 0.003 0.000 0.274 33 L C 0.505 177.246 176.870 -0.214 0.000 1.007 33 L CA -0.872 53.861 54.840 -0.178 0.000 0.818 33 L CB 2.079 44.015 42.059 -0.204 0.000 1.284 33 L HN 0.782 nan 8.230 nan 0.000 0.424 34 G N 1.573 110.154 108.800 -0.364 0.000 2.731 34 G HA2 0.672 4.634 3.960 0.003 0.000 0.298 34 G HA3 0.672 4.634 3.960 0.003 0.000 0.298 34 G C -1.712 172.912 174.900 -0.460 0.000 1.424 34 G CA -0.312 44.628 45.100 -0.267 0.000 1.029 34 G HN 0.218 nan 8.290 nan 0.000 0.518 35 F N 0.680 120.548 119.950 -0.137 0.000 2.443 35 F HA 0.584 5.113 4.527 0.003 0.000 0.335 35 F C 0.601 176.359 175.800 -0.069 0.000 1.104 35 F CA -0.531 57.375 58.000 -0.156 0.000 1.013 35 F CB 2.942 41.759 39.000 -0.305 0.000 1.136 35 F HN 0.226 nan 8.300 nan 0.000 0.470 36 T N 4.715 119.357 114.554 0.146 0.000 2.842 36 T HA 0.334 4.686 4.350 0.003 0.000 0.308 36 T C -0.858 173.850 174.700 0.013 0.000 1.041 36 T CA -0.407 61.727 62.100 0.056 0.000 0.964 36 T CB 0.624 69.512 68.868 0.034 0.000 0.972 36 T HN 0.315 nan 8.240 nan 0.000 0.460 37 L N 4.084 125.349 121.223 0.071 0.000 2.278 37 L HA 0.346 4.688 4.340 0.003 0.000 0.287 37 L C 1.137 178.090 176.870 0.138 0.000 1.072 37 L CA 0.460 55.380 54.840 0.133 0.000 0.819 37 L CB 0.714 42.867 42.059 0.155 0.000 1.176 37 L HN 0.626 nan 8.230 nan 0.000 0.435 38 Q N 1.913 121.701 119.800 -0.020 0.000 2.349 38 Q HA 0.170 4.512 4.340 0.003 0.000 0.209 38 Q C -0.459 175.360 176.000 -0.302 0.000 0.920 38 Q CA 0.485 56.189 55.803 -0.164 0.000 0.901 38 Q CB 0.709 29.283 28.738 -0.273 0.000 1.021 38 Q HN 0.693 nan 8.270 nan 0.000 0.519 39 D N -0.993 119.321 120.400 -0.143 0.000 2.787 39 D HA 0.250 4.892 4.640 0.003 0.000 0.215 39 D C -1.630 174.734 176.300 0.106 0.000 1.246 39 D CA -0.366 53.525 54.000 -0.182 0.000 0.798 39 D CB 1.406 42.123 40.800 -0.138 0.000 1.649 39 D HN -0.060 nan 8.370 nan 0.000 0.507 40 I N 3.741 124.452 120.570 0.236 0.000 2.301 40 I HA 0.163 4.335 4.170 0.003 0.000 0.292 40 I C 1.385 177.629 176.117 0.211 0.000 1.046 40 I CA -0.507 60.872 61.300 0.132 0.000 1.282 40 I CB 1.507 39.484 38.000 -0.038 0.000 1.409 40 I HN 0.272 nan 8.210 nan 0.000 0.484 41 V N 5.184 125.174 119.914 0.126 0.000 2.446 41 V HA 0.028 4.150 4.120 0.003 0.000 0.244 41 V C 0.734 176.955 176.094 0.212 0.000 1.039 41 V CA 1.153 63.538 62.300 0.142 0.000 1.045 41 V CB -0.335 31.526 31.823 0.064 0.000 0.681 41 V HN 0.714 nan 8.190 nan 0.000 0.459 42 K N -0.472 120.016 120.400 0.147 0.000 2.557 42 K HA 0.642 4.964 4.320 0.003 0.000 0.261 42 K C -1.824 174.776 176.600 -0.000 0.000 0.932 42 K CA -0.247 56.128 56.287 0.146 0.000 0.829 42 K CB 2.197 34.748 32.500 0.084 0.000 1.358 42 K HN 0.126 nan 8.250 nan 0.000 0.430 43 A N 2.900 125.738 122.820 0.030 0.000 2.353 43 A HA 0.375 4.697 4.320 0.003 0.000 0.299 43 A C -1.625 175.978 177.584 0.032 0.000 1.089 43 A CA -0.601 51.406 52.037 -0.050 0.000 0.736 43 A CB 1.304 20.230 19.000 -0.124 0.000 1.195 43 A HN 0.642 nan 8.150 nan 0.000 0.447 44 D N 2.422 122.817 120.400 -0.009 0.000 2.441 44 D HA 0.306 4.948 4.640 0.003 0.000 0.231 44 D C 1.145 177.440 176.300 -0.008 0.000 1.073 44 D CA 0.238 54.240 54.000 0.003 0.000 0.850 44 D CB 1.381 42.175 40.800 -0.010 0.000 1.062 44 D HN 0.404 nan 8.370 nan 0.000 0.524 45 S N 1.276 116.982 115.700 0.009 0.000 2.562 45 S HA -0.110 4.362 4.470 0.003 0.000 0.221 45 S C 1.693 176.292 174.600 -0.003 0.000 0.975 45 S CA 0.586 58.787 58.200 0.002 0.000 0.918 45 S CB -0.101 63.107 63.200 0.013 0.000 0.772 45 S HN 0.355 nan 8.310 nan 0.000 0.531 46 S N 1.601 117.300 115.700 -0.001 0.000 2.470 46 S HA -0.012 4.460 4.470 0.003 0.000 0.225 46 S C 1.619 176.213 174.600 -0.010 0.000 1.006 46 S CA 0.824 59.023 58.200 -0.003 0.000 0.934 46 S CB -0.611 62.590 63.200 0.002 0.000 0.778 46 S HN 0.726 nan 8.310 nan 0.000 0.517 47 T N -2.508 112.036 114.554 -0.017 0.000 3.058 47 T HA 0.291 4.643 4.350 0.003 0.000 0.278 47 T C 0.006 174.683 174.700 -0.038 0.000 0.974 47 T CA -0.215 61.871 62.100 -0.023 0.000 0.893 47 T CB -0.427 68.428 68.868 -0.023 0.000 1.138 47 T HN 0.199 nan 8.240 nan 0.000 0.529 48 N N 2.255 120.928 118.700 -0.046 0.000 2.696 48 N HA -0.126 4.616 4.740 0.003 0.000 0.256 48 N C -0.984 174.455 175.510 -0.119 0.000 1.031 48 N CA 0.896 53.904 53.050 -0.071 0.000 0.730 48 N CB -1.241 37.212 38.487 -0.056 0.000 0.894 48 N HN 0.774 nan 8.380 nan 0.000 0.544 49 E N -0.743 119.378 120.200 -0.131 0.000 2.266 49 E HA 0.668 5.020 4.350 0.003 0.000 0.268 49 E C -0.581 175.877 176.600 -0.237 0.000 0.879 49 E CA -0.884 55.399 56.400 -0.195 0.000 0.762 49 E CB 2.351 31.985 29.700 -0.110 0.000 1.199 49 E HN -0.026 nan 8.360 nan 0.000 0.422 50 V N 2.193 121.854 119.914 -0.422 0.000 2.680 50 V HA 0.324 4.445 4.120 0.003 0.000 0.309 50 V C -1.068 174.938 176.094 -0.147 0.000 1.052 50 V CA -0.887 61.207 62.300 -0.343 0.000 0.908 50 V CB 2.156 33.706 31.823 -0.454 0.000 1.001 50 V HN 0.642 nan 8.190 nan 0.000 0.431 51 D N 3.984 124.366 120.400 -0.031 0.000 2.344 51 D HA 0.627 5.269 4.640 0.003 0.000 0.239 51 D C -0.621 175.738 176.300 0.099 0.000 1.064 51 D CA -0.042 54.002 54.000 0.072 0.000 0.829 51 D CB 1.650 42.474 40.800 0.040 0.000 1.129 51 D HN 0.288 nan 8.370 nan 0.000 0.506 52 L N 1.119 122.452 121.223 0.183 0.000 2.334 52 L HA 0.673 5.014 4.340 0.003 0.000 0.273 52 L C -0.388 176.530 176.870 0.080 0.000 1.013 52 L CA -1.258 53.687 54.840 0.175 0.000 0.816 52 L CB 1.933 44.172 42.059 0.299 0.000 1.278 52 L HN -0.033 nan 8.230 nan 0.000 0.431 53 V N 2.326 122.262 119.914 0.036 0.000 2.409 53 V HA 0.528 4.650 4.120 0.003 0.000 0.291 53 V C -0.998 175.068 176.094 -0.047 0.000 1.020 53 V CA -0.522 61.716 62.300 -0.104 0.000 0.848 53 V CB 1.273 33.039 31.823 -0.095 0.000 0.990 53 V HN 0.682 nan 8.190 nan 0.000 0.430 54 Y N 2.676 122.975 120.300 -0.002 0.000 2.655 54 Y HA 0.751 5.303 4.550 0.003 0.000 0.336 54 Y C -1.570 174.386 175.900 0.093 0.000 1.154 54 Y CA -2.146 55.929 58.100 -0.040 0.000 1.055 54 Y CB 1.321 39.823 38.460 0.071 0.000 1.295 54 Y HN 0.487 nan 8.280 nan 0.000 0.465 55 Y N 0.734 121.180 120.300 0.244 0.000 2.335 55 Y HA 0.398 4.950 4.550 0.003 0.000 0.338 55 Y C -0.123 175.836 175.900 0.098 0.000 0.977 55 Y CA -1.063 57.091 58.100 0.089 0.000 1.114 55 Y CB 1.998 40.459 38.460 0.002 0.000 1.182 55 Y HN 0.662 nan 8.280 nan 0.000 0.463 56 E N 4.422 124.701 120.200 0.131 0.000 2.073 56 E HA 0.095 4.447 4.350 0.003 0.000 0.269 56 E C -1.026 175.402 176.600 -0.287 0.000 0.917 56 E CA -0.648 55.584 56.400 -0.280 0.000 0.757 56 E CB 1.000 30.534 29.700 -0.277 0.000 1.111 56 E HN 0.670 nan 8.360 nan 0.000 0.410 57 Q N 3.929 123.557 119.800 -0.287 0.000 2.293 57 Q HA 0.084 4.426 4.340 0.003 0.000 0.263 57 Q C -0.907 174.996 176.000 -0.162 0.000 1.002 57 Q CA 0.051 55.744 55.803 -0.183 0.000 0.910 57 Q CB 0.784 29.448 28.738 -0.122 0.000 1.185 57 Q HN 0.540 nan 8.270 nan 0.000 0.401 58 Q N 3.819 123.601 119.800 -0.030 0.000 2.333 58 Q HA 0.529 4.870 4.340 0.003 0.000 0.267 58 Q C -1.084 175.049 176.000 0.221 0.000 1.012 58 Q CA -0.557 55.338 55.803 0.153 0.000 0.824 58 Q CB 2.253 31.202 28.738 0.352 0.000 1.290 58 Q HN 0.477 nan 8.270 nan 0.000 0.449 59 R N 1.992 122.634 120.500 0.236 0.000 2.628 59 R HA 0.624 4.966 4.340 0.003 0.000 0.288 59 R C -1.389 175.110 176.300 0.332 0.000 0.980 59 R CA -0.627 55.541 56.100 0.114 0.000 0.891 59 R CB 1.610 31.908 30.300 -0.002 0.000 1.188 59 R HN 0.730 nan 8.270 nan 0.000 0.450 60 W N 0.876 122.197 121.300 0.035 0.000 2.961 60 W HA 0.618 5.280 4.660 0.003 0.000 0.368 60 W C -1.754 174.763 176.519 -0.003 0.000 1.213 60 W CA -1.121 56.247 57.345 0.038 0.000 1.173 60 W CB 1.151 30.680 29.460 0.116 0.000 1.487 60 W HN 0.307 nan 8.180 nan 0.000 0.585 61 K N 1.714 122.200 120.400 0.144 0.000 2.535 61 K HA 0.601 4.923 4.320 0.003 0.000 0.250 61 K C -1.864 174.754 176.600 0.031 0.000 0.948 61 K CA -0.580 55.694 56.287 -0.022 0.000 0.796 61 K CB 1.478 33.945 32.500 -0.056 0.000 1.216 61 K HN 0.701 nan 8.250 nan 0.000 0.432 62 L N 3.885 125.083 121.223 -0.041 0.000 2.341 62 L HA 0.369 4.711 4.340 0.003 0.000 0.278 62 L C 0.789 177.602 176.870 -0.094 0.000 1.005 62 L CA -1.092 53.667 54.840 -0.134 0.000 0.818 62 L CB 1.586 43.471 42.059 -0.289 0.000 1.259 62 L HN 0.673 nan 8.230 nan 0.000 0.418 63 N N 0.739 119.393 118.700 -0.077 0.000 2.205 63 N HA -0.161 4.580 4.740 0.003 0.000 0.186 63 N C 1.812 177.324 175.510 0.003 0.000 1.015 63 N CA 1.566 54.598 53.050 -0.030 0.000 0.862 63 N CB -0.036 38.443 38.487 -0.012 0.000 0.986 63 N HN 0.744 nan 8.380 nan 0.000 0.429 64 S N -0.340 115.349 115.700 -0.019 0.000 2.507 64 S HA 0.016 4.488 4.470 0.003 0.000 0.235 64 S C 1.553 176.215 174.600 0.104 0.000 0.988 64 S CA 0.497 58.723 58.200 0.043 0.000 0.944 64 S CB -0.241 62.980 63.200 0.034 0.000 0.762 64 S HN 0.265 nan 8.310 nan 0.000 0.526 65 L N 0.988 122.268 121.223 0.094 0.000 2.667 65 L HA 0.392 4.734 4.340 0.003 0.000 0.232 65 L C 0.557 177.598 176.870 0.285 0.000 1.138 65 L CA -0.306 54.659 54.840 0.209 0.000 0.921 65 L CB -0.193 41.963 42.059 0.161 0.000 1.180 65 L HN 0.414 nan 8.230 nan 0.000 0.487 66 M N -0.430 119.270 119.600 0.167 0.000 2.291 66 M HA 0.463 4.944 4.480 0.003 0.000 0.324 66 M C -0.720 175.770 176.300 0.317 0.000 1.148 66 M CA -0.397 54.962 55.300 0.099 0.000 1.104 66 M CB 0.641 33.216 32.600 -0.042 0.000 1.483 66 M HN 0.082 nan 8.290 nan 0.000 0.467 67 W N -0.419 120.941 121.300 0.101 0.000 3.074 67 W HA 0.557 5.219 4.660 0.002 0.000 0.332 67 W C -2.002 174.623 176.519 0.177 0.000 1.253 67 W CA -0.942 56.481 57.345 0.130 0.000 1.180 67 W CB 0.550 30.031 29.460 0.035 0.000 1.445 67 W HN 0.582 nan 8.180 nan 0.000 0.573 68 D N 2.556 123.187 120.400 0.385 0.000 2.339 68 D HA 0.297 4.939 4.640 0.003 0.000 0.241 68 D C -1.421 175.116 176.300 0.396 0.000 1.183 68 D CA -2.353 51.780 54.000 0.221 0.000 0.859 68 D CB 1.802 42.700 40.800 0.163 0.000 1.067 68 D HN 0.056 nan 8.370 nan 0.000 0.484 69 P HA -0.147 nan 4.420 nan 0.000 0.217 69 P C 0.718 178.148 177.300 0.218 0.000 1.151 69 P CA 0.949 64.212 63.100 0.271 0.000 0.849 69 P CB 0.306 31.976 31.700 -0.050 0.000 0.787 70 N N -0.636 118.125 118.700 0.102 0.000 2.453 70 N HA -0.111 4.630 4.740 0.003 0.000 0.183 70 N C 1.258 176.774 175.510 0.010 0.000 1.041 70 N CA 0.865 53.941 53.050 0.044 0.000 0.900 70 N CB -0.533 37.959 38.487 0.008 0.000 0.961 70 N HN 0.399 nan 8.380 nan 0.000 0.443 71 E N -1.043 119.165 120.200 0.012 0.000 2.478 71 E HA -0.003 4.349 4.350 0.003 0.000 0.194 71 E C -0.256 176.029 176.600 -0.526 0.000 1.045 71 E CA 0.381 56.635 56.400 -0.242 0.000 0.868 71 E CB 0.166 29.688 29.700 -0.296 0.000 0.885 71 E HN 0.457 nan 8.360 nan 0.000 0.505 72 Y N -0.204 120.124 120.300 0.046 0.000 2.614 72 Y HA 0.310 4.862 4.550 0.003 0.000 0.296 72 Y C 0.818 176.723 175.900 0.010 0.000 0.942 72 Y CA -0.463 57.631 58.100 -0.010 0.000 1.111 72 Y CB 1.217 39.629 38.460 -0.079 0.000 1.182 72 Y HN 0.019 nan 8.280 nan 0.000 0.624 73 G N 1.449 110.301 108.800 0.088 0.000 2.273 73 G HA2 -0.377 3.584 3.960 0.003 0.000 0.280 73 G HA3 -0.377 3.584 3.960 0.003 0.000 0.280 73 G C 0.373 175.328 174.900 0.092 0.000 1.047 73 G CA 0.551 45.691 45.100 0.067 0.000 0.869 73 G HN 0.608 nan 8.290 nan 0.000 0.502 74 N N -2.188 116.579 118.700 0.111 0.000 2.741 74 N HA -0.192 4.550 4.740 0.003 0.000 0.251 74 N C 0.647 176.245 175.510 0.147 0.000 1.112 74 N CA 1.515 54.625 53.050 0.100 0.000 0.750 74 N CB -1.401 37.118 38.487 0.053 0.000 1.119 74 N HN 0.798 nan 8.380 nan 0.000 0.561 75 I N 1.185 121.890 120.570 0.226 0.000 2.598 75 I HA -0.036 4.135 4.170 0.003 0.000 0.284 75 I C 1.793 178.195 176.117 0.476 0.000 1.140 75 I CA 0.725 62.195 61.300 0.284 0.000 1.420 75 I CB 0.623 38.742 38.000 0.199 0.000 1.387 75 I HN 0.189 nan 8.210 nan 0.000 0.553 76 T N -0.128 114.649 114.554 0.372 0.000 2.985 76 T HA 0.215 4.567 4.350 0.003 0.000 0.254 76 T C -0.124 174.838 174.700 0.437 0.000 1.021 76 T CA -0.223 62.073 62.100 0.328 0.000 0.957 76 T CB -0.009 68.952 68.868 0.155 0.000 1.047 76 T HN 0.708 nan 8.240 nan 0.000 0.511 77 D N 0.810 121.504 120.400 0.490 0.000 2.671 77 D HA 0.531 5.173 4.640 0.003 0.000 0.273 77 D C -1.045 175.499 176.300 0.407 0.000 1.264 77 D CA -1.198 53.045 54.000 0.404 0.000 0.788 77 D CB 0.581 41.464 40.800 0.137 0.000 1.324 77 D HN 0.296 nan 8.370 nan 0.000 0.424 78 F N -2.760 117.290 119.950 0.165 0.000 2.678 78 F HA 0.785 5.313 4.527 0.002 0.000 0.308 78 F C -0.984 174.850 175.800 0.056 0.000 1.118 78 F CA -1.245 56.789 58.000 0.057 0.000 0.959 78 F CB 1.322 40.294 39.000 -0.047 0.000 1.305 78 F HN 0.168 nan 8.300 nan 0.000 0.443 79 R N 1.083 121.718 120.500 0.225 0.000 2.357 79 R HA 0.713 5.055 4.340 0.003 0.000 0.296 79 R C -0.596 175.873 176.300 0.281 0.000 1.052 79 R CA -0.279 55.911 56.100 0.149 0.000 0.988 79 R CB 1.479 31.845 30.300 0.109 0.000 1.025 79 R HN 0.889 nan 8.270 nan 0.000 0.469 80 T N 0.381 115.061 114.554 0.210 0.000 2.894 80 T HA 0.271 4.622 4.350 0.003 0.000 0.309 80 T C -0.883 173.887 174.700 0.117 0.000 1.208 80 T CA -0.607 61.648 62.100 0.259 0.000 1.016 80 T CB 1.183 70.364 68.868 0.522 0.000 1.192 80 T HN 0.527 nan 8.240 nan 0.000 0.491 81 S N 2.110 117.863 115.700 0.088 0.000 2.552 81 S HA 0.297 4.769 4.470 0.003 0.000 0.289 81 S C 1.673 176.236 174.600 -0.062 0.000 1.304 81 S CA 0.257 58.467 58.200 0.017 0.000 1.063 81 S CB 0.217 63.424 63.200 0.011 0.000 0.848 81 S HN 0.919 nan 8.310 nan 0.000 0.499 82 A N 4.754 127.495 122.820 -0.132 0.000 2.125 82 A HA 0.142 4.463 4.320 0.003 0.000 0.219 82 A C 2.281 179.731 177.584 -0.224 0.000 1.156 82 A CA 1.554 53.416 52.037 -0.292 0.000 0.671 82 A CB -1.086 17.553 19.000 -0.601 0.000 0.794 82 A HN 1.299 nan 8.150 nan 0.000 0.459 83 A N -0.249 122.483 122.820 -0.148 0.000 2.119 83 A HA -0.061 4.261 4.320 0.003 0.000 0.217 83 A C 1.430 178.926 177.584 -0.147 0.000 1.153 83 A CA 1.452 53.416 52.037 -0.122 0.000 0.692 83 A CB -0.308 18.647 19.000 -0.075 0.000 0.799 83 A HN 0.406 nan 8.150 nan 0.000 0.458 84 D N -0.282 119.993 120.400 -0.207 0.000 2.347 84 D HA 0.118 4.759 4.640 0.003 0.000 0.215 84 D C 0.753 176.744 176.300 -0.514 0.000 0.976 84 D CA 0.751 54.501 54.000 -0.417 0.000 0.884 84 D CB -0.010 40.447 40.800 -0.572 0.000 0.915 84 D HN 0.732 nan 8.370 nan 0.000 0.526 85 I N -4.835 115.588 120.570 -0.245 0.000 3.042 85 I HA 0.468 4.640 4.170 0.003 0.000 0.310 85 I C -0.759 175.411 176.117 0.089 0.000 1.117 85 I CA -1.577 59.690 61.300 -0.055 0.000 1.003 85 I CB 1.718 39.743 38.000 0.041 0.000 1.228 85 I HN -0.248 nan 8.210 nan 0.000 0.443 86 W N 4.231 125.591 121.300 0.100 0.000 2.264 86 W HA 0.475 5.136 4.660 0.002 0.000 0.331 86 W C -0.237 176.329 176.519 0.078 0.000 1.364 86 W CA 0.749 58.169 57.345 0.125 0.000 1.253 86 W CB 0.786 30.431 29.460 0.309 0.000 1.215 86 W HN 0.770 nan 8.180 nan 0.000 0.561 87 T N 5.127 119.067 114.554 -1.023 0.000 2.907 87 T HA 0.590 4.941 4.350 0.003 0.000 0.292 87 T C -2.613 170.971 174.700 -1.860 0.000 1.043 87 T CA -2.187 59.198 62.100 -1.191 0.000 1.003 87 T CB 1.801 70.324 68.868 -0.575 0.000 1.084 87 T HN 0.335 nan 8.240 nan 0.000 0.483 88 P HA 0.243 nan 4.420 nan 0.000 0.278 88 P C -0.404 176.688 177.300 -0.346 0.000 1.238 88 P CA -0.260 62.298 63.100 -0.904 0.000 0.794 88 P CB 0.659 32.049 31.700 -0.518 0.000 0.955 89 D N 2.770 123.129 120.400 -0.068 0.000 3.085 89 D HA 0.047 4.689 4.640 0.003 0.000 0.243 89 D C 0.126 176.527 176.300 0.169 0.000 1.232 89 D CA -0.276 53.767 54.000 0.073 0.000 0.913 89 D CB -0.480 40.429 40.800 0.181 0.000 1.108 89 D HN 0.085 nan 8.370 nan 0.000 0.468 90 I N 1.348 121.991 120.570 0.121 0.000 2.517 90 I HA 0.108 4.280 4.170 0.003 0.000 0.285 90 I C 0.510 176.770 176.117 0.238 0.000 1.106 90 I CA 0.243 61.655 61.300 0.187 0.000 1.402 90 I CB 0.315 38.395 38.000 0.135 0.000 1.399 90 I HN 0.019 nan 8.210 nan 0.000 0.535 91 T N 5.121 119.850 114.554 0.292 0.000 2.912 91 T HA 0.596 4.948 4.350 0.003 0.000 0.299 91 T C -0.015 174.786 174.700 0.167 0.000 1.052 91 T CA -0.596 61.663 62.100 0.264 0.000 0.996 91 T CB 2.035 71.096 68.868 0.322 0.000 1.070 91 T HN 0.675 nan 8.240 nan 0.000 0.465 92 A N 1.666 124.504 122.820 0.029 0.000 2.450 92 A HA 0.438 4.760 4.320 0.003 0.000 0.255 92 A C 0.137 177.728 177.584 0.011 0.000 1.096 92 A CA -0.080 51.730 52.037 -0.379 0.000 0.778 92 A CB -0.088 18.679 19.000 -0.388 0.000 1.031 92 A HN 0.891 nan 8.150 nan 0.000 0.494 93 Y N 1.399 121.615 120.300 -0.140 0.000 2.523 93 Y HA 0.063 4.614 4.550 0.003 0.000 0.279 93 Y C 1.711 177.632 175.900 0.034 0.000 1.139 93 Y CA 0.588 58.723 58.100 0.058 0.000 1.296 93 Y CB -0.031 38.468 38.460 0.066 0.000 1.045 93 Y HN 0.729 nan 8.280 nan 0.000 0.538 94 S N -1.512 114.257 115.700 0.116 0.000 2.901 94 S HA 0.225 4.697 4.470 0.003 0.000 0.248 94 S C 0.161 174.831 174.600 0.118 0.000 1.021 94 S CA -0.512 57.756 58.200 0.113 0.000 1.090 94 S CB -0.538 62.739 63.200 0.129 0.000 1.039 94 S HN 0.136 nan 8.310 nan 0.000 0.514 95 S N 1.357 117.103 115.700 0.077 0.000 2.593 95 S HA 0.419 4.891 4.470 0.003 0.000 0.269 95 S C 0.964 175.601 174.600 0.062 0.000 1.334 95 S CA 0.353 58.607 58.200 0.090 0.000 1.015 95 S CB 0.937 64.167 63.200 0.049 0.000 0.912 95 S HN 0.683 nan 8.310 nan 0.000 0.541 96 T N -1.306 113.282 114.554 0.057 0.000 3.043 96 T HA 0.415 4.767 4.350 0.003 0.000 0.272 96 T C 0.362 175.070 174.700 0.013 0.000 0.990 96 T CA -0.519 61.596 62.100 0.024 0.000 0.897 96 T CB -0.126 68.748 68.868 0.011 0.000 1.111 96 T HN 0.673 nan 8.240 nan 0.000 0.529 97 R N 0.893 121.406 120.500 0.021 0.000 2.739 97 R HA 0.572 4.913 4.340 0.003 0.000 0.271 97 R C -3.115 173.190 176.300 0.008 0.000 1.010 97 R CA -2.046 54.060 56.100 0.010 0.000 0.897 97 R CB 1.321 31.629 30.300 0.013 0.000 1.236 97 R HN 0.047 nan 8.270 nan 0.000 0.466 98 P HA 0.016 nan 4.420 nan 0.000 0.266 98 P C -0.536 176.770 177.300 0.011 0.000 1.195 98 P CA -0.314 62.781 63.100 -0.008 0.000 0.768 98 P CB 0.477 32.167 31.700 -0.017 0.000 0.838 99 V N 3.600 123.528 119.914 0.023 0.000 2.763 99 V HA -0.062 4.060 4.120 0.003 0.000 0.306 99 V C 0.722 176.824 176.094 0.013 0.000 1.059 99 V CA 0.577 62.900 62.300 0.038 0.000 1.138 99 V CB -0.044 31.823 31.823 0.074 0.000 0.940 99 V HN 0.508 nan 8.190 nan 0.000 0.489 100 Q N 2.864 122.662 119.800 -0.003 0.000 2.307 100 Q HA 0.477 4.819 4.340 0.003 0.000 0.262 100 Q C -0.984 174.997 176.000 -0.030 0.000 0.961 100 Q CA -0.567 55.227 55.803 -0.015 0.000 0.882 100 Q CB 2.114 30.840 28.738 -0.019 0.000 1.264 100 Q HN 0.612 nan 8.270 nan 0.000 0.446 101 V N 4.959 124.862 119.914 -0.018 0.000 2.432 101 V HA 0.140 4.262 4.120 0.003 0.000 0.275 101 V C 0.728 176.804 176.094 -0.029 0.000 1.043 101 V CA -0.004 62.283 62.300 -0.022 0.000 0.925 101 V CB 1.053 32.880 31.823 0.007 0.000 0.985 101 V HN 0.801 nan 8.190 nan 0.000 0.466 102 L N 3.474 124.670 121.223 -0.045 0.000 2.664 102 L HA 0.249 4.591 4.340 0.003 0.000 0.233 102 L C 0.820 177.663 176.870 -0.045 0.000 1.113 102 L CA 0.221 55.037 54.840 -0.040 0.000 0.896 102 L CB 0.515 42.550 42.059 -0.039 0.000 1.163 102 L HN 0.771 nan 8.230 nan 0.000 0.497 103 S N -1.303 114.363 115.700 -0.056 0.000 2.599 103 S HA 0.678 5.150 4.470 0.003 0.000 0.294 103 S C -2.847 171.740 174.600 -0.023 0.000 1.094 103 S CA -1.613 56.546 58.200 -0.069 0.000 0.931 103 S CB 1.825 64.942 63.200 -0.139 0.000 1.093 103 S HN -0.250 nan 8.310 nan 0.000 0.488 104 P HA 0.161 nan 4.420 nan 0.000 0.266 104 P C -0.802 176.563 177.300 0.107 0.000 1.195 104 P CA -0.046 63.075 63.100 0.037 0.000 0.768 104 P CB 0.098 31.813 31.700 0.026 0.000 0.838 105 Q N 2.201 122.081 119.800 0.134 0.000 3.181 105 Q HA 0.302 4.644 4.340 0.003 0.000 0.293 105 Q C -0.261 175.842 176.000 0.171 0.000 1.406 105 Q CA 0.169 56.108 55.803 0.227 0.000 1.026 105 Q CB -0.479 28.333 28.738 0.123 0.000 1.630 105 Q HN 0.439 nan 8.270 nan 0.000 0.553 106 I N 0.265 120.989 120.570 0.255 0.000 2.619 106 I HA 0.654 4.826 4.170 0.003 0.000 0.292 106 I C -0.589 175.665 176.117 0.229 0.000 1.100 106 I CA -0.962 60.429 61.300 0.151 0.000 1.043 106 I CB 2.030 40.090 38.000 0.100 0.000 1.239 106 I HN 0.233 nan 8.210 nan 0.000 0.420 107 A N 5.114 128.001 122.820 0.111 0.000 2.387 107 A HA 0.913 5.235 4.320 0.003 0.000 0.303 107 A C -1.112 176.465 177.584 -0.013 0.000 1.145 107 A CA -0.621 51.474 52.037 0.097 0.000 0.801 107 A CB 1.860 20.839 19.000 -0.034 0.000 1.342 107 A HN 0.392 nan 8.150 nan 0.000 0.440 108 V N 1.025 120.891 119.914 -0.081 0.000 2.409 108 V HA 0.438 4.560 4.120 0.003 0.000 0.291 108 V C -0.448 175.477 176.094 -0.282 0.000 1.020 108 V CA -0.468 61.738 62.300 -0.157 0.000 0.848 108 V CB 1.276 33.038 31.823 -0.101 0.000 0.990 108 V HN 0.618 nan 8.190 nan 0.000 0.430 109 V N 4.189 123.823 119.914 -0.468 0.000 2.472 109 V HA 0.557 4.679 4.120 0.003 0.000 0.290 109 V C 0.378 176.301 176.094 -0.285 0.000 1.037 109 V CA -0.192 61.810 62.300 -0.496 0.000 0.908 109 V CB 1.881 33.221 31.823 -0.806 0.000 0.985 109 V HN 0.942 nan 8.190 nan 0.000 0.454 110 T N 2.068 116.500 114.554 -0.203 0.000 2.912 110 T HA 0.319 4.670 4.350 0.003 0.000 0.288 110 T C 0.994 175.343 174.700 -0.585 0.000 1.030 110 T CA -0.154 61.812 62.100 -0.225 0.000 1.020 110 T CB 1.285 69.990 68.868 -0.272 0.000 1.056 110 T HN 0.985 nan 8.240 nan 0.000 0.480 111 H N 0.656 119.136 119.070 -0.982 0.000 2.489 111 H HA -0.077 4.481 4.556 0.003 0.000 0.295 111 H C 1.292 176.073 175.328 -0.912 0.000 1.082 111 H CA 1.787 56.730 56.048 -1.842 0.000 1.295 111 H CB -0.129 28.755 29.762 -1.463 0.000 1.380 111 H HN 0.534 nan 8.280 nan 0.000 0.548 112 D N -0.240 119.560 120.400 -1.000 0.000 2.328 112 D HA 0.075 4.717 4.640 0.003 0.000 0.226 112 D C 1.610 177.707 176.300 -0.338 0.000 1.066 112 D CA 0.445 54.104 54.000 -0.568 0.000 0.861 112 D CB -0.517 39.957 40.800 -0.544 0.000 0.912 112 D HN 0.664 nan 8.370 nan 0.000 0.521 113 G N 0.427 109.038 108.800 -0.316 0.000 2.159 113 G HA2 -0.285 3.677 3.960 0.003 0.000 0.256 113 G HA3 -0.285 3.677 3.960 0.003 0.000 0.256 113 G C 0.322 175.101 174.900 -0.202 0.000 0.977 113 G CA 0.395 45.399 45.100 -0.160 0.000 0.652 113 G HN 0.790 nan 8.290 nan 0.000 0.531 114 S N -0.805 114.732 115.700 -0.272 0.000 2.584 114 S HA 0.737 5.209 4.470 0.003 0.000 0.273 114 S C -0.015 174.345 174.600 -0.401 0.000 1.311 114 S CA -0.210 57.805 58.200 -0.308 0.000 1.034 114 S CB 2.708 65.751 63.200 -0.262 0.000 0.939 114 S HN 1.088 nan 8.310 nan 0.000 0.513 115 V N 3.731 123.269 119.914 -0.628 0.000 2.604 115 V HA 0.559 4.680 4.120 0.003 0.000 0.305 115 V C -0.342 175.313 176.094 -0.731 0.000 1.043 115 V CA -0.704 61.118 62.300 -0.798 0.000 0.888 115 V CB 1.659 32.690 31.823 -1.321 0.000 0.995 115 V HN 1.038 nan 8.190 nan 0.000 0.429 116 M N 5.333 124.676 119.600 -0.428 0.000 2.321 116 M HA 0.708 5.190 4.480 0.003 0.000 0.315 116 M C -2.216 174.065 176.300 -0.031 0.000 1.052 116 M CA -0.558 54.609 55.300 -0.222 0.000 0.936 116 M CB 1.780 34.293 32.600 -0.144 0.000 1.639 116 M HN 0.671 nan 8.290 nan 0.000 0.433 117 F N 6.668 126.551 119.950 -0.113 0.000 2.573 117 F HA 0.591 5.120 4.527 0.003 0.000 0.316 117 F C -1.819 173.979 175.800 -0.003 0.000 1.148 117 F CA -1.032 56.959 58.000 -0.016 0.000 0.940 117 F CB 1.332 40.411 39.000 0.131 0.000 1.214 117 F HN 0.489 nan 8.300 nan 0.000 0.448 118 I N 8.247 128.566 120.570 -0.419 0.000 2.750 118 I HA 0.255 4.427 4.170 0.003 0.000 0.279 118 I C -2.444 173.347 176.117 -0.543 0.000 1.206 118 I CA -1.681 59.377 61.300 -0.404 0.000 1.101 118 I CB 0.934 38.798 38.000 -0.227 0.000 1.431 118 I HN 0.305 nan 8.210 nan 0.000 0.551 119 P HA 0.179 nan 4.420 nan 0.000 0.271 119 P C -0.239 176.942 177.300 -0.199 0.000 1.226 119 P CA -0.019 62.784 63.100 -0.495 0.000 0.765 119 P CB 1.350 32.761 31.700 -0.482 0.000 0.835 120 A N 4.438 127.170 122.820 -0.147 0.000 2.331 120 A HA 0.422 4.743 4.320 0.003 0.000 0.283 120 A C 0.009 177.531 177.584 -0.104 0.000 1.142 120 A CA -0.266 51.764 52.037 -0.013 0.000 0.812 120 A CB 0.341 19.350 19.000 0.015 0.000 1.074 120 A HN 0.592 nan 8.150 nan 0.000 0.497 121 Q N 0.581 120.229 119.800 -0.253 0.000 2.359 121 Q HA 0.460 4.801 4.340 0.003 0.000 0.274 121 Q C -0.807 174.924 176.000 -0.449 0.000 1.074 121 Q CA -0.722 54.875 55.803 -0.342 0.000 0.810 121 Q CB 2.897 31.413 28.738 -0.370 0.000 1.342 121 Q HN 0.782 nan 8.270 nan 0.000 0.427 122 R N 2.038 122.402 120.500 -0.228 0.000 2.255 122 R HA 0.509 4.850 4.340 0.003 0.000 0.326 122 R C -1.562 174.704 176.300 -0.057 0.000 0.986 122 R CA -0.536 55.473 56.100 -0.152 0.000 0.847 122 R CB 0.642 30.900 30.300 -0.070 0.000 1.111 122 R HN 0.516 nan 8.270 nan 0.000 0.452 123 L N 2.972 124.212 121.223 0.028 0.000 2.341 123 L HA 0.461 4.802 4.340 0.003 0.000 0.278 123 L C -1.116 175.881 176.870 0.212 0.000 1.005 123 L CA 0.020 54.961 54.840 0.167 0.000 0.818 123 L CB 2.344 44.610 42.059 0.345 0.000 1.259 123 L HN 0.557 nan 8.230 nan 0.000 0.418 124 S N 5.283 121.085 115.700 0.171 0.000 2.442 124 S HA 0.748 5.219 4.470 0.003 0.000 0.297 124 S C -0.760 173.979 174.600 0.231 0.000 1.131 124 S CA -0.344 57.950 58.200 0.157 0.000 1.092 124 S CB 0.395 63.632 63.200 0.061 0.000 0.998 124 S HN 0.508 nan 8.310 nan 0.000 0.478 125 F N 0.151 120.098 119.950 -0.005 0.000 2.664 125 F HA 0.686 5.215 4.527 0.003 0.000 0.317 125 F C -0.880 174.912 175.800 -0.014 0.000 1.108 125 F CA -1.666 56.323 58.000 -0.018 0.000 0.957 125 F CB 1.004 39.981 39.000 -0.039 0.000 1.365 125 F HN 0.264 nan 8.300 nan 0.000 0.475 126 M N 3.028 122.597 119.600 -0.052 0.000 2.251 126 M HA 0.368 4.850 4.480 0.003 0.000 0.346 126 M C -0.850 175.283 176.300 -0.279 0.000 1.499 126 M CA -0.026 55.193 55.300 -0.134 0.000 1.128 126 M CB 0.529 33.134 32.600 0.008 0.000 1.809 126 M HN 0.708 nan 8.290 nan 0.000 0.464 127 c N 3.871 122.270 118.600 -0.335 0.000 2.947 127 c HA 0.301 4.873 4.570 0.003 0.000 0.401 127 c C -1.323 172.683 174.090 -0.140 0.000 1.019 127 c CA -0.956 55.204 56.329 -0.281 0.000 1.230 127 c CB 1.324 43.475 42.510 -0.598 0.000 1.644 127 c HN 0.883 nan 8.230 nan 0.000 0.523 128 D N 6.851 127.216 120.400 -0.058 0.000 2.380 128 D HA 0.378 5.020 4.640 0.003 0.000 0.230 128 D C -1.280 175.003 176.300 -0.028 0.000 1.154 128 D CA -1.806 52.171 54.000 -0.039 0.000 0.859 128 D CB 1.538 42.322 40.800 -0.027 0.000 1.045 128 D HN 0.535 nan 8.370 nan 0.000 0.495 129 P HA 0.040 nan 4.420 nan 0.000 0.255 129 P C -0.110 177.139 177.300 -0.085 0.000 1.301 129 P CA -0.213 62.863 63.100 -0.040 0.000 0.817 129 P CB -0.195 31.519 31.700 0.023 0.000 1.259 130 T N 0.796 115.315 114.554 -0.060 0.000 2.891 130 T HA 0.256 4.607 4.350 0.003 0.000 0.296 130 T C 1.550 176.195 174.700 -0.091 0.000 1.025 130 T CA 1.612 63.678 62.100 -0.057 0.000 1.149 130 T CB -0.199 68.646 68.868 -0.039 0.000 1.007 130 T HN 0.402 nan 8.240 nan 0.000 0.528 131 G N 1.995 110.746 108.800 -0.081 0.000 2.213 131 G HA2 -0.296 3.666 3.960 0.003 0.000 0.226 131 G HA3 -0.296 3.666 3.960 0.003 0.000 0.226 131 G C 1.100 175.923 174.900 -0.129 0.000 0.992 131 G CA 0.189 45.231 45.100 -0.097 0.000 0.632 131 G HN 0.699 nan 8.290 nan 0.000 0.511 132 V N 2.352 122.168 119.914 -0.163 0.000 2.469 132 V HA -0.048 4.074 4.120 0.003 0.000 0.251 132 V C 1.995 178.072 176.094 -0.029 0.000 1.064 132 V CA 2.928 65.126 62.300 -0.170 0.000 1.066 132 V CB -0.197 31.550 31.823 -0.126 0.000 0.667 132 V HN 0.705 nan 8.190 nan 0.000 0.461 133 D N -0.124 120.269 120.400 -0.011 0.000 2.538 133 D HA 0.114 4.756 4.640 0.003 0.000 0.234 133 D C 0.319 176.612 176.300 -0.011 0.000 1.191 133 D CA 0.604 54.608 54.000 0.007 0.000 0.828 133 D CB -0.109 40.701 40.800 0.017 0.000 0.981 133 D HN 0.580 nan 8.370 nan 0.000 0.490 134 S N -1.670 114.013 115.700 -0.027 0.000 2.627 134 S HA 0.369 4.841 4.470 0.003 0.000 0.283 134 S C 0.718 175.300 174.600 -0.031 0.000 1.127 134 S CA -0.714 57.468 58.200 -0.029 0.000 0.863 134 S CB 2.480 65.658 63.200 -0.037 0.000 1.121 134 S HN -0.162 nan 8.310 nan 0.000 0.479 135 E N 1.199 121.385 120.200 -0.024 0.000 2.118 135 E HA -0.172 4.180 4.350 0.003 0.000 0.195 135 E C 1.705 178.287 176.600 -0.030 0.000 0.992 135 E CA 2.153 58.540 56.400 -0.021 0.000 0.804 135 E CB -0.145 29.545 29.700 -0.016 0.000 0.741 135 E HN 0.711 nan 8.360 nan 0.000 0.458 136 E N -0.328 119.849 120.200 -0.038 0.000 2.208 136 E HA 0.054 4.406 4.350 0.003 0.000 0.193 136 E C 1.365 177.923 176.600 -0.071 0.000 0.988 136 E CA 0.847 57.220 56.400 -0.045 0.000 0.828 136 E CB -0.827 28.848 29.700 -0.042 0.000 0.763 136 E HN 0.219 nan 8.360 nan 0.000 0.478 137 G N 1.175 109.917 108.800 -0.096 0.000 2.741 137 G HA2 -0.002 3.959 3.960 0.003 0.000 0.222 137 G HA3 -0.002 3.959 3.960 0.003 0.000 0.222 137 G C -0.308 174.443 174.900 -0.249 0.000 1.364 137 G CA -0.038 44.958 45.100 -0.174 0.000 0.866 137 G HN 0.707 nan 8.290 nan 0.000 0.555 138 A N -1.177 121.355 122.820 -0.481 0.000 2.330 138 A HA 0.961 5.282 4.320 0.003 0.000 0.329 138 A C 0.190 177.557 177.584 -0.362 0.000 1.135 138 A CA 0.562 52.303 52.037 -0.495 0.000 0.817 138 A CB 1.722 20.260 19.000 -0.771 0.000 1.269 138 A HN 1.651 nan 8.150 nan 0.000 0.469 139 T N 0.451 114.933 114.554 -0.120 0.000 2.848 139 T HA 0.549 4.900 4.350 0.003 0.000 0.285 139 T C -0.873 173.917 174.700 0.149 0.000 0.995 139 T CA -0.205 61.927 62.100 0.052 0.000 0.970 139 T CB 0.774 69.659 68.868 0.027 0.000 0.976 139 T HN 0.743 nan 8.240 nan 0.000 0.441 140 c N 2.179 120.948 118.600 0.282 0.000 2.971 140 c HA 1.019 5.590 4.570 0.003 0.000 0.310 140 c C -0.191 174.049 174.090 0.250 0.000 1.285 140 c CA -0.547 55.955 56.329 0.289 0.000 1.593 140 c CB 1.391 44.133 42.510 0.387 0.000 2.076 140 c HN 1.090 nan 8.230 nan 0.000 0.472 141 A N 0.670 123.641 122.820 0.252 0.000 2.549 141 A HA 0.864 5.186 4.320 0.003 0.000 0.297 141 A C -1.557 176.068 177.584 0.069 0.000 1.061 141 A CA -0.447 51.652 52.037 0.104 0.000 0.690 141 A CB 1.610 20.648 19.000 0.064 0.000 1.287 141 A HN 1.420 nan 8.150 nan 0.000 0.402 142 V N 1.982 121.800 119.914 -0.160 0.000 2.733 142 V HA 0.564 4.686 4.120 0.003 0.000 0.306 142 V C -1.087 174.803 176.094 -0.339 0.000 1.084 142 V CA -0.710 61.405 62.300 -0.308 0.000 0.905 142 V CB 1.968 33.352 31.823 -0.733 0.000 1.010 142 V HN 0.925 nan 8.190 nan 0.000 0.424 143 K N 5.592 125.814 120.400 -0.297 0.000 2.118 143 K HA 0.647 4.969 4.320 0.003 0.000 0.267 143 K C -1.475 174.721 176.600 -0.674 0.000 0.991 143 K CA -0.164 55.960 56.287 -0.271 0.000 0.916 143 K CB 1.628 34.093 32.500 -0.058 0.000 1.041 143 K HN 0.551 nan 8.250 nan 0.000 0.455 144 F N 0.011 119.720 119.950 -0.403 0.000 2.532 144 F HA 0.643 5.172 4.527 0.003 0.000 0.321 144 F C 0.646 176.170 175.800 -0.460 0.000 1.089 144 F CA -0.449 57.304 58.000 -0.412 0.000 0.926 144 F CB 2.618 41.585 39.000 -0.055 0.000 1.168 144 F HN 0.665 nan 8.300 nan 0.000 0.459 145 G N 0.229 108.881 108.800 -0.246 0.000 2.451 145 G HA2 0.367 4.328 3.960 0.003 0.000 0.292 145 G HA3 0.367 4.328 3.960 0.003 0.000 0.292 145 G C -1.662 173.435 174.900 0.328 0.000 1.427 145 G CA -0.907 44.229 45.100 0.060 0.000 0.792 145 G HN 0.621 nan 8.290 nan 0.000 0.498 146 S N -0.592 115.333 115.700 0.376 0.000 2.560 146 S HA 0.134 4.606 4.470 0.003 0.000 0.284 146 S C 0.995 175.902 174.600 0.511 0.000 1.327 146 S CA 0.020 58.471 58.200 0.418 0.000 1.055 146 S CB 0.299 63.742 63.200 0.405 0.000 0.868 146 S HN 0.579 nan 8.310 nan 0.000 0.506 147 W N 4.182 125.633 121.300 0.251 0.000 2.453 147 W HA -0.002 4.659 4.660 0.002 0.000 0.289 147 W C 1.384 177.941 176.519 0.063 0.000 1.215 147 W CA 1.409 58.842 57.345 0.147 0.000 1.297 147 W CB 0.048 29.562 29.460 0.090 0.000 1.113 147 W HN 0.722 nan 8.180 nan 0.000 0.551 148 V N -3.271 116.711 119.914 0.113 0.000 3.604 148 V HA 0.254 4.375 4.120 0.003 0.000 0.277 148 V C -0.499 175.479 176.094 -0.193 0.000 1.399 148 V CA -0.053 62.175 62.300 -0.121 0.000 1.034 148 V CB -0.773 30.935 31.823 -0.192 0.000 0.824 148 V HN -0.050 nan 8.190 nan 0.000 0.439 149 Y N 2.401 122.776 120.300 0.125 0.000 2.341 149 Y HA 0.724 5.276 4.550 0.003 0.000 0.337 149 Y C 1.034 176.956 175.900 0.037 0.000 1.014 149 Y CA -0.111 58.041 58.100 0.086 0.000 1.111 149 Y CB 1.767 40.293 38.460 0.109 0.000 1.194 149 Y HN 0.290 nan 8.280 nan 0.000 0.462 150 S N 0.720 116.452 115.700 0.053 0.000 2.652 150 S HA 0.328 4.799 4.470 0.003 0.000 0.267 150 S C 1.533 176.001 174.600 -0.219 0.000 1.201 150 S CA -0.190 57.791 58.200 -0.364 0.000 0.996 150 S CB 0.773 63.517 63.200 -0.760 0.000 1.054 150 S HN 0.905 nan 8.310 nan 0.000 0.561 151 G N -0.474 108.075 108.800 -0.418 0.000 2.509 151 G HA2 -0.028 3.934 3.960 0.003 0.000 0.218 151 G HA3 -0.028 3.934 3.960 0.003 0.000 0.218 151 G C 0.705 175.570 174.900 -0.058 0.000 1.124 151 G CA 0.214 45.180 45.100 -0.224 0.000 0.776 151 G HN 0.576 nan 8.290 nan 0.000 0.547 152 F N 0.660 120.543 119.950 -0.111 0.000 2.558 152 F HA 0.200 4.729 4.527 0.002 0.000 0.298 152 F C 2.296 178.074 175.800 -0.036 0.000 1.119 152 F CA 0.442 58.405 58.000 -0.062 0.000 1.451 152 F CB 0.112 39.076 39.000 -0.061 0.000 1.091 152 F HN 0.211 nan 8.300 nan 0.000 0.563 153 E N -0.702 119.589 120.200 0.151 0.000 2.306 153 E HA 0.271 4.623 4.350 0.003 0.000 0.201 153 E C 0.206 176.781 176.600 -0.042 0.000 0.874 153 E CA 0.431 56.862 56.400 0.052 0.000 0.972 153 E CB 0.771 30.545 29.700 0.124 0.000 0.957 153 E HN 0.071 nan 8.360 nan 0.000 0.492 154 I N 1.708 122.283 120.570 0.009 0.000 2.410 154 I HA 0.255 4.427 4.170 0.003 0.000 0.286 154 I C -0.932 175.215 176.117 0.049 0.000 1.009 154 I CA -0.883 60.426 61.300 0.015 0.000 1.111 154 I CB 1.612 39.642 38.000 0.050 0.000 1.262 154 I HN -0.033 nan 8.210 nan 0.000 0.443 155 D N 6.559 126.988 120.400 0.048 0.000 2.253 155 D HA 0.608 5.250 4.640 0.003 0.000 0.249 155 D C -0.837 175.503 176.300 0.068 0.000 1.049 155 D CA -0.035 53.997 54.000 0.054 0.000 0.929 155 D CB 1.471 42.301 40.800 0.051 0.000 1.176 155 D HN 0.285 nan 8.370 nan 0.000 0.437 156 L N 1.846 123.110 121.223 0.069 0.000 2.333 156 L HA 0.583 4.925 4.340 0.003 0.000 0.269 156 L C 0.025 176.932 176.870 0.060 0.000 1.010 156 L CA -0.894 53.989 54.840 0.073 0.000 0.818 156 L CB 1.839 43.947 42.059 0.082 0.000 1.306 156 L HN 0.451 nan 8.230 nan 0.000 0.430 157 K N -0.344 120.088 120.400 0.054 0.000 2.555 157 K HA 0.731 5.052 4.320 0.003 0.000 0.279 157 K C -1.194 175.425 176.600 0.032 0.000 0.986 157 K CA -0.762 55.551 56.287 0.043 0.000 0.880 157 K CB 2.209 34.733 32.500 0.039 0.000 1.474 157 K HN 0.563 nan 8.250 nan 0.000 0.433 158 T N -1.930 112.640 114.554 0.027 0.000 2.932 158 T HA 0.316 4.668 4.350 0.003 0.000 0.289 158 T C -0.156 174.551 174.700 0.012 0.000 1.039 158 T CA -0.685 61.425 62.100 0.017 0.000 1.024 158 T CB 1.503 70.388 68.868 0.027 0.000 1.090 158 T HN 0.520 nan 8.240 nan 0.000 0.496 159 D N 0.367 120.770 120.400 0.004 0.000 2.249 159 D HA 0.146 4.787 4.640 0.003 0.000 0.205 159 D C 0.792 177.096 176.300 0.007 0.000 0.962 159 D CA 0.985 54.987 54.000 0.003 0.000 0.860 159 D CB 0.554 41.351 40.800 -0.004 0.000 0.955 159 D HN 0.691 nan 8.370 nan 0.000 0.505 160 T N -1.064 113.497 114.554 0.010 0.000 2.843 160 T HA 0.199 4.551 4.350 0.003 0.000 0.302 160 T C -0.975 173.737 174.700 0.020 0.000 1.232 160 T CA -0.663 61.446 62.100 0.014 0.000 1.009 160 T CB 1.685 70.561 68.868 0.012 0.000 1.254 160 T HN -0.387 nan 8.240 nan 0.000 0.504 161 D N 1.108 121.520 120.400 0.020 0.000 2.349 161 D HA 0.147 4.789 4.640 0.003 0.000 0.214 161 D C 0.349 176.661 176.300 0.020 0.000 1.063 161 D CA 0.283 54.296 54.000 0.022 0.000 0.847 161 D CB 0.424 41.236 40.800 0.019 0.000 0.933 161 D HN 0.421 nan 8.370 nan 0.000 0.513 162 Q N 1.142 120.953 119.800 0.018 0.000 2.314 162 Q HA 0.228 4.570 4.340 0.003 0.000 0.257 162 Q C -0.703 175.311 176.000 0.024 0.000 0.975 162 Q CA -0.341 55.471 55.803 0.016 0.000 0.933 162 Q CB 0.999 29.745 28.738 0.013 0.000 1.195 162 Q HN -0.197 nan 8.270 nan 0.000 0.426 163 V N 4.384 124.310 119.914 0.021 0.000 2.673 163 V HA -0.014 4.107 4.120 0.003 0.000 0.303 163 V C 0.370 176.484 176.094 0.032 0.000 1.046 163 V CA -0.017 62.303 62.300 0.034 0.000 1.126 163 V CB 0.871 32.699 31.823 0.007 0.000 0.934 163 V HN 0.830 nan 8.190 nan 0.000 0.487 164 D N 4.253 124.681 120.400 0.046 0.000 2.358 164 D HA 0.131 4.773 4.640 0.003 0.000 0.258 164 D C 0.492 176.823 176.300 0.052 0.000 1.223 164 D CA 0.243 54.270 54.000 0.044 0.000 0.886 164 D CB 0.953 41.782 40.800 0.049 0.000 1.120 164 D HN 0.475 nan 8.370 nan 0.000 0.482 165 L N 2.871 124.124 121.223 0.050 0.000 2.693 165 L HA 0.001 4.343 4.340 0.003 0.000 0.235 165 L C 2.188 179.120 176.870 0.103 0.000 1.127 165 L CA -0.051 54.834 54.840 0.075 0.000 0.914 165 L CB 0.069 42.139 42.059 0.018 0.000 1.193 165 L HN 0.346 nan 8.230 nan 0.000 0.502 166 S N -1.615 114.131 115.700 0.075 0.000 2.442 166 S HA -0.103 4.369 4.470 0.003 0.000 0.236 166 S C 1.505 176.156 174.600 0.085 0.000 1.007 166 S CA 1.133 59.377 58.200 0.073 0.000 0.965 166 S CB -0.127 63.108 63.200 0.058 0.000 0.773 166 S HN 0.299 nan 8.310 nan 0.000 0.504 167 S N 0.034 115.785 115.700 0.086 0.000 2.602 167 S HA 0.328 4.799 4.470 0.003 0.000 0.240 167 S C -0.304 174.339 174.600 0.072 0.000 0.992 167 S CA -0.738 57.501 58.200 0.066 0.000 0.971 167 S CB -0.218 62.995 63.200 0.022 0.000 0.855 167 S HN 0.632 nan 8.310 nan 0.000 0.481 168 Y N 2.574 122.889 120.300 0.025 0.000 2.511 168 Y HA 0.193 4.744 4.550 0.003 0.000 0.332 168 Y C 0.024 175.988 175.900 0.108 0.000 1.177 168 Y CA -0.793 57.337 58.100 0.051 0.000 1.422 168 Y CB 0.182 38.666 38.460 0.039 0.000 1.271 168 Y HN 0.304 nan 8.280 nan 0.000 0.550 169 Y N 6.308 126.207 120.300 -0.668 0.000 2.605 169 Y HA 0.291 4.843 4.550 0.003 0.000 0.336 169 Y C 0.854 176.652 175.900 -0.170 0.000 1.111 169 Y CA -0.590 57.294 58.100 -0.359 0.000 1.422 169 Y CB 0.670 38.900 38.460 -0.384 0.000 1.193 169 Y HN 0.783 nan 8.280 nan 0.000 0.526 170 A N 3.536 126.182 122.820 -0.290 0.000 2.067 170 A HA -0.067 4.255 4.320 0.003 0.000 0.219 170 A C 1.690 179.014 177.584 -0.434 0.000 1.158 170 A CA 1.545 53.448 52.037 -0.223 0.000 0.661 170 A CB -0.298 18.636 19.000 -0.109 0.000 0.801 170 A HN 0.631 nan 8.150 nan 0.000 0.452 171 S N -0.152 114.919 115.700 -1.048 0.000 2.561 171 S HA 0.222 4.694 4.470 0.003 0.000 0.245 171 S C 0.572 174.757 174.600 -0.692 0.000 1.001 171 S CA -0.001 57.729 58.200 -0.785 0.000 1.002 171 S CB -0.158 62.710 63.200 -0.552 0.000 0.805 171 S HN 0.524 nan 8.310 nan 0.000 0.458 172 S N 1.613 116.976 115.700 -0.561 0.000 2.576 172 S HA 0.109 4.581 4.470 0.003 0.000 0.272 172 S C 1.385 175.967 174.600 -0.030 0.000 1.352 172 S CA -0.198 57.981 58.200 -0.034 0.000 1.021 172 S CB 0.424 63.689 63.200 0.109 0.000 0.887 172 S HN 0.189 nan 8.310 nan 0.000 0.542 173 K N 1.596 121.970 120.400 -0.044 0.000 2.362 173 K HA 0.002 4.324 4.320 0.003 0.000 0.200 173 K C -0.469 175.795 176.600 -0.560 0.000 1.046 173 K CA 1.027 57.112 56.287 -0.336 0.000 0.952 173 K CB -0.256 31.957 32.500 -0.479 0.000 0.753 173 K HN 0.631 nan 8.250 nan 0.000 0.466 174 Y N 1.115 121.531 120.300 0.194 0.000 2.376 174 Y HA 0.179 4.731 4.550 0.003 0.000 0.340 174 Y C 0.199 176.259 175.900 0.267 0.000 0.965 174 Y CA -1.603 56.650 58.100 0.255 0.000 1.078 174 Y CB 1.338 40.001 38.460 0.338 0.000 1.193 174 Y HN -0.014 nan 8.280 nan 0.000 0.452 175 E N 2.994 123.367 120.200 0.289 0.000 2.266 175 E HA 0.441 4.792 4.350 0.003 0.000 0.277 175 E C -1.002 175.647 176.600 0.081 0.000 1.018 175 E CA -0.706 55.788 56.400 0.157 0.000 0.840 175 E CB 1.223 30.974 29.700 0.085 0.000 1.082 175 E HN 0.408 nan 8.360 nan 0.000 0.395 176 I N 4.756 125.220 120.570 -0.177 0.000 2.337 176 I HA 0.022 4.194 4.170 0.003 0.000 0.291 176 I C 1.062 177.127 176.117 -0.086 0.000 1.046 176 I CA -0.236 60.946 61.300 -0.197 0.000 1.324 176 I CB 0.746 38.429 38.000 -0.530 0.000 1.409 176 I HN 0.811 nan 8.210 nan 0.000 0.494 177 L N 4.602 125.822 121.223 -0.004 0.000 2.162 177 L HA 0.041 4.383 4.340 0.003 0.000 0.205 177 L C 0.716 177.577 176.870 -0.014 0.000 1.086 177 L CA 0.588 55.426 54.840 -0.005 0.000 0.778 177 L CB -0.242 41.823 42.059 0.010 0.000 0.928 177 L HN 0.794 nan 8.230 nan 0.000 0.446 178 S N -1.226 114.469 115.700 -0.009 0.000 2.565 178 S HA 0.748 5.220 4.470 0.003 0.000 0.274 178 S C -1.160 173.431 174.600 -0.014 0.000 1.144 178 S CA -0.408 57.783 58.200 -0.014 0.000 0.849 178 S CB 2.151 65.350 63.200 -0.002 0.000 1.103 178 S HN 0.107 nan 8.310 nan 0.000 0.455 179 A N 1.539 124.343 122.820 -0.025 0.000 2.429 179 A HA 0.872 5.193 4.320 0.003 0.000 0.289 179 A C -0.237 177.332 177.584 -0.026 0.000 1.043 179 A CA -0.218 51.799 52.037 -0.033 0.000 0.722 179 A CB 1.189 20.156 19.000 -0.055 0.000 1.243 179 A HN 1.909 nan 8.150 nan 0.000 0.415 180 T N -0.210 114.327 114.554 -0.028 0.000 2.916 180 T HA 0.769 5.120 4.350 0.003 0.000 0.292 180 T C -0.830 173.853 174.700 -0.027 0.000 1.055 180 T CA -0.655 61.436 62.100 -0.015 0.000 1.009 180 T CB 1.701 70.567 68.868 -0.003 0.000 1.118 180 T HN 1.026 nan 8.240 nan 0.000 0.497 181 Q N 0.652 120.454 119.800 0.003 0.000 2.294 181 Q HA 0.594 4.936 4.340 0.003 0.000 0.264 181 Q C -1.581 174.444 176.000 0.041 0.000 0.992 181 Q CA -0.872 54.946 55.803 0.025 0.000 0.747 181 Q CB 1.665 30.460 28.738 0.096 0.000 1.262 181 Q HN 0.629 nan 8.270 nan 0.000 0.452 182 T N 1.985 116.563 114.554 0.040 0.000 2.879 182 T HA 0.379 4.731 4.350 0.003 0.000 0.290 182 T C -0.641 174.091 174.700 0.052 0.000 0.993 182 T CA -0.731 61.394 62.100 0.040 0.000 0.975 182 T CB 1.617 70.502 68.868 0.030 0.000 0.981 182 T HN 0.580 nan 8.240 nan 0.000 0.439 183 R N 2.597 123.128 120.500 0.052 0.000 2.570 183 R HA 0.213 4.555 4.340 0.003 0.000 0.277 183 R C -0.514 175.819 176.300 0.054 0.000 1.039 183 R CA 0.296 56.430 56.100 0.057 0.000 1.065 183 R CB 0.413 30.743 30.300 0.051 0.000 0.964 183 R HN 0.637 nan 8.270 nan 0.000 0.428 184 Q N 2.431 122.270 119.800 0.064 0.000 2.389 184 Q HA 0.437 4.779 4.340 0.003 0.000 0.277 184 Q C -1.506 174.535 176.000 0.069 0.000 1.082 184 Q CA -1.082 54.759 55.803 0.062 0.000 0.810 184 Q CB 3.054 31.833 28.738 0.069 0.000 1.374 184 Q HN 0.351 nan 8.270 nan 0.000 0.422 185 V N 2.096 122.043 119.914 0.055 0.000 2.487 185 V HA 0.401 4.523 4.120 0.003 0.000 0.298 185 V C -0.914 175.205 176.094 0.041 0.000 1.028 185 V CA -0.777 61.553 62.300 0.050 0.000 0.860 185 V CB 1.690 33.539 31.823 0.044 0.000 0.991 185 V HN 0.728 nan 8.190 nan 0.000 0.427 186 Q N 2.872 122.681 119.800 0.015 0.000 2.387 186 Q HA 0.649 4.990 4.340 0.003 0.000 0.273 186 Q C -0.957 174.935 176.000 -0.181 0.000 1.089 186 Q CA -0.639 55.103 55.803 -0.102 0.000 0.824 186 Q CB 2.288 30.890 28.738 -0.228 0.000 1.367 186 Q HN 0.747 nan 8.270 nan 0.000 0.443 187 H N 0.334 119.191 119.070 -0.354 0.000 2.622 187 H HA 0.464 5.022 4.556 0.003 0.000 0.363 187 H C -1.122 173.840 175.328 -0.610 0.000 1.151 187 H CA -0.619 55.248 56.048 -0.302 0.000 1.184 187 H CB 1.497 31.186 29.762 -0.121 0.000 1.643 187 H HN 0.599 nan 8.280 nan 0.000 0.531 188 Y N -0.323 120.020 120.300 0.072 0.000 2.446 188 Y HA 0.049 4.601 4.550 0.003 0.000 0.345 188 Y C 1.529 177.445 175.900 0.027 0.000 0.984 188 Y CA -0.745 57.349 58.100 -0.010 0.000 1.058 188 Y CB 1.829 40.201 38.460 -0.147 0.000 1.220 188 Y HN 0.600 nan 8.280 nan 0.000 0.455 189 S N -0.851 114.938 115.700 0.149 0.000 2.419 189 S HA -0.251 4.220 4.470 0.003 0.000 0.233 189 S C 1.978 176.628 174.600 0.083 0.000 1.016 189 S CA 1.154 59.410 58.200 0.094 0.000 0.974 189 S CB -1.097 62.138 63.200 0.058 0.000 0.786 189 S HN 0.951 nan 8.310 nan 0.000 0.492 190 C N 1.278 120.621 119.300 0.071 0.000 2.391 190 C HA 0.012 4.474 4.460 0.003 0.000 0.276 190 C C 1.324 176.350 174.990 0.060 0.000 1.217 190 C CA -0.721 58.317 59.018 0.033 0.000 1.766 190 C CB -1.968 25.754 27.740 -0.030 0.000 2.046 190 C HN 0.632 nan 8.230 nan 0.000 0.475 191 C N 0.874 120.239 119.300 0.109 0.000 2.563 191 C HA 0.567 5.029 4.460 0.003 0.000 0.314 191 C C -1.164 173.934 174.990 0.180 0.000 1.199 191 C CA -0.606 58.497 59.018 0.143 0.000 1.564 191 C CB 1.553 29.404 27.740 0.186 0.000 2.173 191 C HN 0.425 nan 8.230 nan 0.000 0.485 192 P HA 0.080 nan 4.420 nan 0.000 0.251 192 P C -0.057 177.310 177.300 0.113 0.000 1.223 192 P CA 0.729 63.931 63.100 0.171 0.000 0.796 192 P CB 0.402 32.196 31.700 0.157 0.000 1.068 193 E N 2.194 122.377 120.200 -0.029 0.000 2.349 193 E HA 0.288 4.640 4.350 0.003 0.000 0.265 193 E C -2.237 173.936 176.600 -0.711 0.000 1.064 193 E CA -2.323 53.785 56.400 -0.486 0.000 0.886 193 E CB -0.416 28.924 29.700 -0.599 0.000 1.036 193 E HN 0.215 nan 8.360 nan 0.000 0.413 194 P HA 0.105 nan 4.420 nan 0.000 0.278 194 P C -1.268 175.589 177.300 -0.739 0.000 1.238 194 P CA -0.160 62.456 63.100 -0.808 0.000 0.794 194 P CB 0.409 31.814 31.700 -0.493 0.000 0.955 195 Y N 1.154 121.294 120.300 -0.268 0.000 2.429 195 Y HA 0.535 5.086 4.550 0.002 0.000 0.342 195 Y C 0.560 176.459 175.900 -0.001 0.000 1.004 195 Y CA -0.644 57.417 58.100 -0.065 0.000 1.075 195 Y CB 1.779 40.296 38.460 0.095 0.000 1.214 195 Y HN 0.150 nan 8.280 nan 0.000 0.455 196 I N 2.815 123.483 120.570 0.163 0.000 2.569 196 I HA 0.424 4.596 4.170 0.003 0.000 0.296 196 I C -1.235 175.000 176.117 0.197 0.000 1.028 196 I CA -0.576 60.805 61.300 0.135 0.000 1.082 196 I CB 2.082 40.124 38.000 0.071 0.000 1.264 196 I HN 0.699 nan 8.210 nan 0.000 0.429 197 D N 3.694 124.189 120.400 0.157 0.000 2.583 197 D HA 0.583 5.225 4.640 0.003 0.000 0.248 197 D C -1.514 174.845 176.300 0.098 0.000 1.209 197 D CA -0.631 53.441 54.000 0.122 0.000 0.848 197 D CB 1.987 42.867 40.800 0.133 0.000 1.431 197 D HN 0.126 nan 8.370 nan 0.000 0.436 198 V N 1.268 121.245 119.914 0.105 0.000 2.357 198 V HA 0.424 4.546 4.120 0.003 0.000 0.284 198 V C -0.516 175.657 176.094 0.131 0.000 1.018 198 V CA -0.812 61.564 62.300 0.127 0.000 0.841 198 V CB 0.995 32.917 31.823 0.165 0.000 0.991 198 V HN 0.620 nan 8.190 nan 0.000 0.437 199 N N 4.196 122.940 118.700 0.073 0.000 2.414 199 N HA 0.334 5.075 4.740 0.003 0.000 0.256 199 N C -0.875 174.627 175.510 -0.013 0.000 1.029 199 N CA -0.385 52.684 53.050 0.031 0.000 0.948 199 N CB 1.203 39.707 38.487 0.028 0.000 1.102 199 N HN 0.571 nan 8.380 nan 0.000 0.496 200 L N 5.285 126.463 121.223 -0.075 0.000 2.260 200 L HA 0.487 4.828 4.340 0.003 0.000 0.289 200 L C -1.237 175.547 176.870 -0.143 0.000 1.057 200 L CA -0.420 54.300 54.840 -0.201 0.000 0.811 200 L CB 0.793 42.590 42.059 -0.436 0.000 1.184 200 L HN 0.273 nan 8.230 nan 0.000 0.429 201 V N 6.262 126.126 119.914 -0.084 0.000 2.378 201 V HA 0.530 4.651 4.120 0.003 0.000 0.288 201 V C -0.373 175.718 176.094 -0.004 0.000 1.016 201 V CA -0.625 61.663 62.300 -0.020 0.000 0.840 201 V CB 1.748 33.574 31.823 0.005 0.000 0.994 201 V HN 0.506 nan 8.190 nan 0.000 0.431 202 V N 5.260 125.204 119.914 0.051 0.000 2.540 202 V HA 0.525 4.647 4.120 0.003 0.000 0.302 202 V C -0.195 176.044 176.094 0.242 0.000 1.035 202 V CA -0.931 61.425 62.300 0.094 0.000 0.873 202 V CB 2.068 33.914 31.823 0.039 0.000 0.992 202 V HN 0.795 nan 8.190 nan 0.000 0.428 203 K N 5.199 125.722 120.400 0.204 0.000 2.358 203 K HA 0.752 5.074 4.320 0.003 0.000 0.260 203 K C -1.172 175.577 176.600 0.248 0.000 0.956 203 K CA -0.330 56.066 56.287 0.182 0.000 0.834 203 K CB 1.872 34.407 32.500 0.059 0.000 1.102 203 K HN 0.661 nan 8.250 nan 0.000 0.431 204 F N -0.022 119.925 119.950 -0.004 0.000 2.686 204 F HA 0.660 5.189 4.527 0.003 0.000 0.311 204 F C -1.070 174.767 175.800 0.063 0.000 1.128 204 F CA -1.334 56.678 58.000 0.020 0.000 0.946 204 F CB 1.396 40.413 39.000 0.028 0.000 1.336 204 F HN 0.445 nan 8.300 nan 0.000 0.457 205 R N -0.003 120.594 120.500 0.161 0.000 2.781 205 R HA 0.500 4.842 4.340 0.003 0.000 0.269 205 R C -1.714 174.760 176.300 0.290 0.000 1.025 205 R CA -1.107 55.053 56.100 0.100 0.000 0.914 205 R CB 1.749 32.055 30.300 0.010 0.000 1.236 205 R HN 0.746 nan 8.270 nan 0.000 0.465 206 E N 1.531 121.858 120.200 0.211 0.000 2.376 206 E HA 0.062 4.414 4.350 0.003 0.000 0.266 206 E C -0.421 176.190 176.600 0.018 0.000 1.009 206 E CA -0.209 56.240 56.400 0.082 0.000 0.902 206 E CB 0.975 30.695 29.700 0.032 0.000 0.972 206 E HN 0.216 nan 8.360 nan 0.000 0.439 207 R N 2.632 123.108 120.500 -0.040 0.000 2.679 207 R HA 0.054 4.396 4.340 0.003 0.000 0.268 207 R C 0.400 176.679 176.300 -0.034 0.000 1.044 207 R CA 0.120 56.206 56.100 -0.024 0.000 1.105 207 R CB 0.560 30.834 30.300 -0.043 0.000 0.989 207 R HN 0.461 nan 8.270 nan 0.000 0.447 208 R N 0.000 120.488 120.500 -0.020 0.000 2.786 208 R HA 0.000 4.342 4.340 0.003 0.000 0.208 208 R CA 0.000 56.089 56.100 -0.019 0.000 0.921 208 R CB 0.000 30.293 30.300 -0.011 0.000 0.687 208 R HN 0.000 nan 8.270 nan 0.000 0.535