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 2o25_1_B DATA FIRST_RESID 3 DATA SEQUENCE NIAVQRIKRE FKEVLKSEET SKNQIKVDLV DENFTELRGE IAGPPDTPYE DATA SEQUENCE GGRYQLEIKI PETYPFNPPK VRFITKIWHP NISSVTGAIC LDILKDQWAA DATA SEQUENCE AMTLRTVLLS LQALLAAAEP DDPQDAVVAN QYKQNPEMFK QTARLWAHVY DATA SEQUENCE AGAPVSSPEY TKKIENLCAM GFDRNAVIVA LSSKSWDVET ATELLLS 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.553 175.510 0.072 0.000 1.280 3 N CA 0.000 53.083 53.050 0.055 0.000 0.885 3 N CB 0.000 38.510 38.487 0.038 0.000 1.341 4 I N 1.995 122.609 120.570 0.073 0.000 2.353 4 I HA 0.342 4.515 4.170 0.005 0.000 0.248 4 I C 0.611 176.798 176.117 0.117 0.000 1.119 4 I CA 1.198 62.549 61.300 0.085 0.000 1.417 4 I CB -0.222 37.822 38.000 0.073 0.000 1.078 4 I HN 0.335 nan 8.210 nan 0.000 0.421 5 A N -0.076 122.826 122.820 0.137 0.000 3.037 5 A HA 0.425 4.748 4.320 0.005 0.000 0.272 5 A C 0.865 178.535 177.584 0.144 0.000 1.723 5 A CA 0.157 52.309 52.037 0.192 0.000 1.413 5 A CB -0.628 18.512 19.000 0.234 0.000 1.112 5 A HN 0.269 nan 8.150 nan 0.000 0.606 6 V N 0.137 120.129 119.914 0.129 0.000 3.229 6 V HA -0.049 4.073 4.120 0.005 0.000 0.239 6 V C 2.053 178.162 176.094 0.025 0.000 1.390 6 V CA 0.518 62.879 62.300 0.102 0.000 1.231 6 V CB -0.161 31.766 31.823 0.173 0.000 1.025 6 V HN 0.673 nan 8.190 nan 0.000 0.461 7 Q N 1.136 120.975 119.800 0.065 0.000 2.028 7 Q HA -0.274 4.069 4.340 0.005 0.000 0.213 7 Q C 2.212 178.221 176.000 0.016 0.000 1.017 7 Q CA 1.964 57.794 55.803 0.045 0.000 0.875 7 Q CB -0.707 28.071 28.738 0.067 0.000 0.962 7 Q HN 0.468 nan 8.270 nan 0.000 0.413 8 R N 0.182 120.722 120.500 0.068 0.000 2.080 8 R HA -0.096 4.246 4.340 0.005 0.000 0.236 8 R C 2.497 178.788 176.300 -0.014 0.000 1.137 8 R CA 1.121 57.266 56.100 0.075 0.000 0.943 8 R CB -0.786 29.645 30.300 0.218 0.000 0.846 8 R HN 0.330 nan 8.270 nan 0.000 0.431 9 I N 1.655 122.164 120.570 -0.101 0.000 2.181 9 I HA -0.392 3.780 4.170 0.005 0.000 0.240 9 I C 2.050 178.013 176.117 -0.258 0.000 1.006 9 I CA 2.088 63.232 61.300 -0.260 0.000 1.284 9 I CB -1.329 36.359 38.000 -0.520 0.000 0.990 9 I HN 0.151 nan 8.210 nan 0.000 0.408 10 K N 1.448 121.630 120.400 -0.364 0.000 1.991 10 K HA -0.112 4.211 4.320 0.005 0.000 0.207 10 K C 1.893 178.511 176.600 0.030 0.000 1.045 10 K CA 1.243 57.430 56.287 -0.167 0.000 0.937 10 K CB -0.780 31.602 32.500 -0.197 0.000 0.720 10 K HN 0.458 nan 8.250 nan 0.000 0.438 11 R N 1.778 122.270 120.500 -0.013 0.000 2.355 11 R HA -0.117 4.225 4.340 0.005 0.000 0.219 11 R C 1.250 177.559 176.300 0.016 0.000 1.107 11 R CA 1.665 57.769 56.100 0.007 0.000 1.021 11 R CB -0.597 29.704 30.300 0.002 0.000 0.852 11 R HN 0.619 nan 8.270 nan 0.000 0.475 12 E N -0.323 119.900 120.200 0.039 0.000 2.490 12 E HA -0.041 4.312 4.350 0.005 0.000 0.209 12 E C 1.253 177.908 176.600 0.092 0.000 0.971 12 E CA -0.395 56.036 56.400 0.051 0.000 0.988 12 E CB -0.198 29.539 29.700 0.062 0.000 1.029 12 E HN 0.335 nan 8.360 nan 0.000 0.496 13 F N 2.893 122.812 119.950 -0.051 0.000 2.259 13 F HA 0.146 4.675 4.527 0.004 0.000 0.298 13 F C 2.010 177.798 175.800 -0.021 0.000 1.088 13 F CA 1.132 59.108 58.000 -0.040 0.000 1.358 13 F CB 0.081 39.043 39.000 -0.064 0.000 1.040 13 F HN -0.135 nan 8.300 nan 0.000 0.505 14 K N 0.935 121.206 120.400 -0.215 0.000 2.001 14 K HA -0.236 4.086 4.320 0.005 0.000 0.208 14 K C 2.152 178.635 176.600 -0.194 0.000 1.048 14 K CA 1.930 58.048 56.287 -0.282 0.000 0.932 14 K CB -0.424 31.998 32.500 -0.130 0.000 0.715 14 K HN 0.539 nan 8.250 nan 0.000 0.437 15 E N 0.064 120.206 120.200 -0.097 0.000 2.209 15 E HA -0.166 4.187 4.350 0.005 0.000 0.196 15 E C 1.724 178.288 176.600 -0.061 0.000 0.993 15 E CA 1.285 57.648 56.400 -0.061 0.000 0.819 15 E CB -0.266 29.418 29.700 -0.027 0.000 0.745 15 E HN 0.086 nan 8.360 nan 0.000 0.477 16 V N 1.535 121.408 119.914 -0.069 0.000 2.261 16 V HA -0.269 3.853 4.120 0.005 0.000 0.246 16 V C 2.441 178.486 176.094 -0.082 0.000 1.047 16 V CA 1.924 64.196 62.300 -0.047 0.000 1.015 16 V CB -0.496 31.328 31.823 0.002 0.000 0.642 16 V HN 0.298 nan 8.190 nan 0.000 0.446 17 L N -0.306 120.814 121.223 -0.172 0.000 2.046 17 L HA -0.171 4.172 4.340 0.005 0.000 0.208 17 L C 2.508 179.317 176.870 -0.102 0.000 1.077 17 L CA 1.770 56.514 54.840 -0.162 0.000 0.747 17 L CB -0.718 41.174 42.059 -0.277 0.000 0.896 17 L HN 0.236 nan 8.230 nan 0.000 0.432 18 K N 0.201 120.541 120.400 -0.100 0.000 2.283 18 K HA -0.020 4.303 4.320 0.005 0.000 0.202 18 K C 0.732 177.308 176.600 -0.040 0.000 1.048 18 K CA 0.125 56.373 56.287 -0.064 0.000 0.948 18 K CB 0.128 32.591 32.500 -0.061 0.000 0.742 18 K HN 0.201 nan 8.250 nan 0.000 0.458 19 S N 2.050 117.728 115.700 -0.036 0.000 2.558 19 S HA -0.059 4.413 4.470 0.005 0.000 0.287 19 S C 1.039 175.633 174.600 -0.010 0.000 1.321 19 S CA -0.150 58.040 58.200 -0.018 0.000 1.048 19 S CB 0.953 64.147 63.200 -0.010 0.000 0.844 19 S HN 0.384 nan 8.310 nan 0.000 0.512 20 E N 2.062 122.260 120.200 -0.003 0.000 2.427 20 E HA -0.118 4.235 4.350 0.005 0.000 0.196 20 E C 0.847 177.453 176.600 0.010 0.000 1.028 20 E CA 0.703 57.105 56.400 0.002 0.000 0.864 20 E CB -0.155 29.547 29.700 0.004 0.000 0.813 20 E HN 0.659 nan 8.360 nan 0.000 0.514 21 E N 0.927 121.134 120.200 0.012 0.000 2.107 21 E HA -0.055 4.298 4.350 0.005 0.000 0.191 21 E C 1.749 178.362 176.600 0.023 0.000 0.982 21 E CA 1.847 58.260 56.400 0.021 0.000 0.809 21 E CB -0.147 29.567 29.700 0.024 0.000 0.756 21 E HN 0.243 nan 8.360 nan 0.000 0.459 22 T N -0.379 114.184 114.554 0.014 0.000 3.035 22 T HA -0.112 4.241 4.350 0.005 0.000 0.268 22 T C 1.925 176.631 174.700 0.011 0.000 1.109 22 T CA 1.101 63.209 62.100 0.013 0.000 1.119 22 T CB -0.161 68.706 68.868 -0.001 0.000 0.900 22 T HN 0.237 nan 8.240 nan 0.000 0.503 23 S N 1.211 116.916 115.700 0.008 0.000 2.406 23 S HA 0.061 4.534 4.470 0.005 0.000 0.224 23 S C 1.693 176.302 174.600 0.015 0.000 1.030 23 S CA 0.458 58.663 58.200 0.008 0.000 0.958 23 S CB -0.151 63.051 63.200 0.004 0.000 0.811 23 S HN 0.161 nan 8.310 nan 0.000 0.489 24 K N 1.791 122.202 120.400 0.020 0.000 2.522 24 K HA 0.316 4.639 4.320 0.005 0.000 0.194 24 K C -0.126 176.494 176.600 0.033 0.000 1.026 24 K CA -0.047 56.256 56.287 0.026 0.000 1.119 24 K CB -0.897 31.619 32.500 0.027 0.000 0.856 24 K HN 0.605 nan 8.250 nan 0.000 0.513 25 N N 0.536 119.256 118.700 0.033 0.000 2.714 25 N HA -0.237 4.506 4.740 0.005 0.000 0.253 25 N C 0.362 175.904 175.510 0.054 0.000 1.024 25 N CA 0.004 53.078 53.050 0.041 0.000 0.726 25 N CB -0.176 38.335 38.487 0.041 0.000 0.908 25 N HN 0.238 nan 8.380 nan 0.000 0.542 26 Q N -0.250 119.581 119.800 0.053 0.000 2.287 26 Q HA 0.192 4.535 4.340 0.005 0.000 0.201 26 Q C 0.914 176.956 176.000 0.070 0.000 0.946 26 Q CA 0.828 56.671 55.803 0.066 0.000 0.868 26 Q CB 0.586 29.359 28.738 0.059 0.000 0.967 26 Q HN 0.651 nan 8.270 nan 0.000 0.516 27 I N -1.432 119.172 120.570 0.057 0.000 2.969 27 I HA 0.551 4.724 4.170 0.005 0.000 0.307 27 I C -1.443 174.706 176.117 0.052 0.000 1.149 27 I CA -0.924 60.410 61.300 0.057 0.000 1.008 27 I CB 2.300 40.330 38.000 0.050 0.000 1.232 27 I HN 0.022 nan 8.210 nan 0.000 0.435 28 K N 3.496 123.933 120.400 0.060 0.000 2.578 28 K HA 0.820 5.143 4.320 0.005 0.000 0.287 28 K C -1.953 174.702 176.600 0.092 0.000 1.010 28 K CA -0.934 55.397 56.287 0.073 0.000 0.889 28 K CB 2.596 35.138 32.500 0.069 0.000 1.514 28 K HN 0.564 nan 8.250 nan 0.000 0.424 29 V N 0.149 120.152 119.914 0.149 0.000 3.048 29 V HA 0.513 4.636 4.120 0.005 0.000 0.303 29 V C -1.976 174.272 176.094 0.258 0.000 1.214 29 V CA -0.335 62.062 62.300 0.162 0.000 0.984 29 V CB 2.255 34.176 31.823 0.165 0.000 1.054 29 V HN 0.949 nan 8.190 nan 0.000 0.430 30 D N 2.644 123.104 120.400 0.100 0.000 2.531 30 D HA 0.511 5.154 4.640 0.005 0.000 0.244 30 D C -1.731 174.468 176.300 -0.169 0.000 1.090 30 D CA -0.361 53.658 54.000 0.032 0.000 0.989 30 D CB 2.424 43.259 40.800 0.059 0.000 1.433 30 D HN 0.598 nan 8.370 nan 0.000 0.492 31 L N 2.149 123.220 121.223 -0.253 0.000 2.342 31 L HA 0.430 4.773 4.340 0.005 0.000 0.271 31 L C 0.079 176.883 176.870 -0.110 0.000 1.008 31 L CA -0.507 54.204 54.840 -0.215 0.000 0.818 31 L CB 1.751 43.641 42.059 -0.281 0.000 1.296 31 L HN 0.351 nan 8.230 nan 0.000 0.427 32 V N 2.355 122.215 119.914 -0.091 0.000 2.398 32 V HA 0.109 4.232 4.120 0.005 0.000 0.236 32 V C 0.489 176.519 176.094 -0.107 0.000 1.054 32 V CA 0.673 62.926 62.300 -0.079 0.000 1.060 32 V CB -0.052 31.732 31.823 -0.065 0.000 0.707 32 V HN 0.742 nan 8.190 nan 0.000 0.480 33 D N -0.402 119.911 120.400 -0.145 0.000 2.228 33 D HA 0.280 4.922 4.640 0.005 0.000 0.247 33 D C 0.649 176.722 176.300 -0.378 0.000 0.995 33 D CA -0.307 53.574 54.000 -0.199 0.000 0.903 33 D CB 2.069 42.772 40.800 -0.162 0.000 1.205 33 D HN 0.199 nan 8.370 nan 0.000 0.459 34 E N 0.585 120.556 120.200 -0.382 0.000 2.130 34 E HA -0.257 4.095 4.350 0.005 0.000 0.196 34 E C 1.168 177.177 176.600 -0.986 0.000 0.998 34 E CA 1.437 57.492 56.400 -0.576 0.000 0.806 34 E CB -0.325 29.186 29.700 -0.315 0.000 0.738 34 E HN 0.491 nan 8.360 nan 0.000 0.459 35 N N 0.302 118.640 118.700 -0.602 0.000 2.461 35 N HA -0.062 4.681 4.740 0.005 0.000 0.188 35 N C -0.604 174.741 175.510 -0.275 0.000 1.134 35 N CA -0.006 52.797 53.050 -0.411 0.000 0.878 35 N CB -0.475 37.907 38.487 -0.174 0.000 0.972 35 N HN 0.027 nan 8.380 nan 0.000 0.456 36 F N -0.235 119.665 119.950 -0.084 0.000 2.688 36 F HA -0.218 4.312 4.527 0.004 0.000 0.276 36 F C 0.604 176.333 175.800 -0.119 0.000 1.034 36 F CA 0.663 58.593 58.000 -0.116 0.000 0.991 36 F CB -2.646 36.281 39.000 -0.122 0.000 1.119 36 F HN 0.360 nan 8.300 nan 0.000 0.837 37 T N -3.616 110.934 114.554 -0.006 0.000 3.043 37 T HA 0.414 4.767 4.350 0.005 0.000 0.272 37 T C -0.001 174.667 174.700 -0.053 0.000 0.990 37 T CA 0.200 62.279 62.100 -0.035 0.000 0.897 37 T CB 0.820 69.662 68.868 -0.042 0.000 1.111 37 T HN 0.325 nan 8.240 nan 0.000 0.529 38 E N 0.870 121.040 120.200 -0.051 0.000 2.334 38 E HA 0.531 4.884 4.350 0.005 0.000 0.280 38 E C -1.629 174.934 176.600 -0.060 0.000 0.899 38 E CA -0.522 55.843 56.400 -0.058 0.000 0.813 38 E CB 0.940 30.606 29.700 -0.057 0.000 1.318 38 E HN 0.095 nan 8.360 nan 0.000 0.399 39 L N 2.161 123.343 121.223 -0.070 0.000 2.333 39 L HA 0.852 5.194 4.340 0.005 0.000 0.269 39 L C 0.129 176.960 176.870 -0.065 0.000 1.010 39 L CA -0.845 53.947 54.840 -0.079 0.000 0.818 39 L CB 1.532 43.535 42.059 -0.094 0.000 1.306 39 L HN 0.648 nan 8.230 nan 0.000 0.430 40 R N 0.640 121.107 120.500 -0.055 0.000 2.409 40 R HA 0.748 5.090 4.340 0.005 0.000 0.313 40 R C -0.044 176.245 176.300 -0.017 0.000 0.953 40 R CA -0.169 55.910 56.100 -0.034 0.000 0.849 40 R CB 1.239 31.528 30.300 -0.019 0.000 1.171 40 R HN 0.881 nan 8.270 nan 0.000 0.458 41 G N 0.147 108.928 108.800 -0.031 0.000 2.441 41 G HA2 0.594 4.557 3.960 0.005 0.000 0.334 41 G HA3 0.594 4.557 3.960 0.005 0.000 0.334 41 G C -0.886 174.012 174.900 -0.004 0.000 1.161 41 G CA -0.290 44.799 45.100 -0.019 0.000 0.935 41 G HN 0.613 nan 8.290 nan 0.000 0.488 42 E N 0.371 120.587 120.200 0.026 0.000 2.317 42 E HA 0.291 4.643 4.350 0.005 0.000 0.270 42 E C -0.922 175.728 176.600 0.083 0.000 0.899 42 E CA -0.452 55.984 56.400 0.061 0.000 0.814 42 E CB 1.637 31.375 29.700 0.064 0.000 1.296 42 E HN 0.598 nan 8.360 nan 0.000 0.404 43 I N 0.187 120.834 120.570 0.128 0.000 2.562 43 I HA 0.825 4.998 4.170 0.005 0.000 0.301 43 I C -0.156 176.103 176.117 0.235 0.000 1.003 43 I CA -1.035 60.353 61.300 0.148 0.000 1.127 43 I CB 1.948 40.015 38.000 0.111 0.000 1.304 43 I HN 0.398 nan 8.210 nan 0.000 0.446 44 A N 3.600 126.535 122.820 0.191 0.000 2.327 44 A HA 0.654 4.977 4.320 0.005 0.000 0.283 44 A C 0.620 178.359 177.584 0.258 0.000 1.127 44 A CA -0.235 51.932 52.037 0.217 0.000 0.810 44 A CB 0.497 19.586 19.000 0.148 0.000 1.066 44 A HN 1.094 nan 8.150 nan 0.000 0.492 45 G N 3.099 112.104 108.800 0.342 0.000 2.202 45 G HA2 0.389 4.352 3.960 0.005 0.000 0.251 45 G HA3 0.389 4.352 3.960 0.005 0.000 0.251 45 G C -2.296 172.756 174.900 0.253 0.000 1.219 45 G CA -0.466 44.854 45.100 0.367 0.000 0.943 45 G HN 0.551 nan 8.290 nan 0.000 0.465 46 P HA 0.134 nan 4.420 nan 0.000 0.268 46 P C -2.404 175.001 177.300 0.174 0.000 1.205 46 P CA -1.197 62.010 63.100 0.179 0.000 0.771 46 P CB 0.440 32.245 31.700 0.175 0.000 0.858 47 P HA -0.011 nan 4.420 nan 0.000 0.271 47 P C -0.091 177.270 177.300 0.101 0.000 1.233 47 P CA 0.518 63.682 63.100 0.106 0.000 0.789 47 P CB 0.001 31.749 31.700 0.081 0.000 0.951 48 D N -1.992 118.454 120.400 0.077 0.000 2.882 48 D HA -0.131 4.511 4.640 0.005 0.000 0.229 48 D C -0.484 175.855 176.300 0.065 0.000 1.167 48 D CA 1.395 55.430 54.000 0.058 0.000 0.759 48 D CB -2.010 38.820 40.800 0.051 0.000 1.088 48 D HN 0.341 nan 8.370 nan 0.000 0.425 49 T N -0.862 113.741 114.554 0.082 0.000 2.908 49 T HA 0.427 4.780 4.350 0.005 0.000 0.290 49 T C -1.669 173.005 174.700 -0.043 0.000 1.034 49 T CA -1.370 60.771 62.100 0.069 0.000 1.010 49 T CB 2.762 71.767 68.868 0.228 0.000 1.068 49 T HN -0.298 nan 8.240 nan 0.000 0.481 50 P HA -0.088 nan 4.420 nan 0.000 0.226 50 P C 0.352 177.505 177.300 -0.244 0.000 1.146 50 P CA 1.141 64.045 63.100 -0.326 0.000 0.773 50 P CB -0.132 31.254 31.700 -0.524 0.000 0.772 51 Y N -0.369 120.043 120.300 0.186 0.000 2.482 51 Y HA 0.194 4.747 4.550 0.005 0.000 0.270 51 Y C 1.349 177.403 175.900 0.256 0.000 1.152 51 Y CA -0.646 57.617 58.100 0.273 0.000 1.292 51 Y CB -0.525 38.093 38.460 0.263 0.000 1.070 51 Y HN -0.010 nan 8.280 nan 0.000 0.528 52 E N 1.043 121.403 120.200 0.265 0.000 2.568 52 E HA 0.086 4.438 4.350 0.005 0.000 0.262 52 E C 1.255 177.960 176.600 0.174 0.000 0.961 52 E CA 1.164 57.680 56.400 0.194 0.000 0.945 52 E CB 0.119 29.890 29.700 0.119 0.000 0.924 52 E HN 0.606 nan 8.360 nan 0.000 0.467 53 G N 2.476 111.368 108.800 0.154 0.000 2.179 53 G HA2 -0.232 3.731 3.960 0.005 0.000 0.260 53 G HA3 -0.232 3.731 3.960 0.005 0.000 0.260 53 G C 0.239 175.215 174.900 0.125 0.000 0.977 53 G CA 0.037 45.209 45.100 0.120 0.000 0.641 53 G HN 0.887 nan 8.290 nan 0.000 0.533 54 G N -0.661 108.247 108.800 0.180 0.000 2.448 54 G HA2 0.721 4.683 3.960 0.005 0.000 0.324 54 G HA3 0.721 4.683 3.960 0.005 0.000 0.324 54 G C -0.513 174.427 174.900 0.067 0.000 1.203 54 G CA -0.911 44.249 45.100 0.100 0.000 0.954 54 G HN 0.426 nan 8.290 nan 0.000 0.480 55 R N 0.014 120.429 120.500 -0.141 0.000 2.637 55 R HA 0.499 4.842 4.340 0.005 0.000 0.291 55 R C -1.612 174.520 176.300 -0.281 0.000 0.963 55 R CA -0.668 55.401 56.100 -0.051 0.000 0.901 55 R CB 2.128 32.436 30.300 0.012 0.000 1.160 55 R HN 0.562 nan 8.270 nan 0.000 0.457 56 Y N 0.988 121.385 120.300 0.162 0.000 2.350 56 Y HA 0.261 4.814 4.550 0.004 0.000 0.338 56 Y C 0.009 175.980 175.900 0.118 0.000 0.961 56 Y CA -0.825 57.404 58.100 0.214 0.000 1.100 56 Y CB 2.083 40.766 38.460 0.372 0.000 1.179 56 Y HN 0.315 nan 8.280 nan 0.000 0.454 57 Q N 3.579 123.507 119.800 0.212 0.000 2.235 57 Q HA 0.666 5.009 4.340 0.005 0.000 0.250 57 Q C -1.220 174.791 176.000 0.018 0.000 0.909 57 Q CA -0.671 55.187 55.803 0.092 0.000 0.910 57 Q CB 1.840 30.622 28.738 0.073 0.000 1.223 57 Q HN 0.585 nan 8.270 nan 0.000 0.432 58 L N 1.084 122.258 121.223 -0.081 0.000 2.401 58 L HA 0.414 4.757 4.340 0.005 0.000 0.266 58 L C -0.477 176.325 176.870 -0.114 0.000 0.991 58 L CA -0.597 54.124 54.840 -0.197 0.000 0.818 58 L CB 2.276 44.140 42.059 -0.325 0.000 1.321 58 L HN 0.581 nan 8.230 nan 0.000 0.413 59 E N 3.887 124.023 120.200 -0.106 0.000 2.115 59 E HA 0.351 4.704 4.350 0.005 0.000 0.282 59 E C -1.195 175.353 176.600 -0.087 0.000 0.987 59 E CA -0.617 55.741 56.400 -0.071 0.000 0.797 59 E CB 0.907 30.583 29.700 -0.040 0.000 1.086 59 E HN 0.352 nan 8.360 nan 0.000 0.397 60 I N 4.277 124.797 120.570 -0.083 0.000 2.371 60 I HA 0.324 4.497 4.170 0.005 0.000 0.282 60 I C -0.119 175.943 176.117 -0.092 0.000 1.031 60 I CA -0.643 60.601 61.300 -0.093 0.000 1.180 60 I CB 0.685 38.627 38.000 -0.096 0.000 1.336 60 I HN 0.316 nan 8.210 nan 0.000 0.467 61 K N 5.208 125.554 120.400 -0.090 0.000 2.174 61 K HA 0.634 4.956 4.320 0.005 0.000 0.275 61 K C -0.770 175.760 176.600 -0.117 0.000 1.015 61 K CA -0.559 55.675 56.287 -0.088 0.000 0.933 61 K CB 1.824 34.282 32.500 -0.069 0.000 1.025 61 K HN 0.384 nan 8.250 nan 0.000 0.463 62 I N 4.908 125.405 120.570 -0.121 0.000 2.411 62 I HA 0.244 4.417 4.170 0.005 0.000 0.284 62 I C -2.223 173.843 176.117 -0.085 0.000 1.012 62 I CA -2.178 59.024 61.300 -0.165 0.000 1.119 62 I CB 1.264 39.104 38.000 -0.268 0.000 1.261 62 I HN 0.409 nan 8.210 nan 0.000 0.448 63 P HA 0.109 nan 4.420 nan 0.000 0.272 63 P C 0.540 177.869 177.300 0.048 0.000 1.223 63 P CA -0.440 62.658 63.100 -0.002 0.000 0.784 63 P CB 0.510 32.208 31.700 -0.003 0.000 0.923 64 E N -0.214 120.012 120.200 0.043 0.000 2.472 64 E HA -0.109 4.244 4.350 0.005 0.000 0.200 64 E C 0.352 177.012 176.600 0.099 0.000 1.046 64 E CA 1.031 57.469 56.400 0.063 0.000 0.871 64 E CB -0.681 29.040 29.700 0.036 0.000 0.806 64 E HN 0.491 nan 8.360 nan 0.000 0.533 65 T N -2.369 112.253 114.554 0.113 0.000 3.069 65 T HA 0.032 4.385 4.350 0.005 0.000 0.252 65 T C 0.224 175.070 174.700 0.243 0.000 1.053 65 T CA -0.640 61.542 62.100 0.136 0.000 0.964 65 T CB -0.534 68.387 68.868 0.089 0.000 1.005 65 T HN 0.286 nan 8.240 nan 0.000 0.532 66 Y N 3.788 124.155 120.300 0.112 0.000 2.497 66 Y HA 0.336 4.889 4.550 0.004 0.000 0.334 66 Y C -1.942 174.105 175.900 0.244 0.000 1.199 66 Y CA -1.949 56.249 58.100 0.163 0.000 1.425 66 Y CB 1.062 39.563 38.460 0.068 0.000 1.291 66 Y HN -0.008 nan 8.280 nan 0.000 0.562 67 P HA 0.127 nan 4.420 nan 0.000 0.249 67 P C 0.086 177.491 177.300 0.174 0.000 1.583 67 P CA 0.472 63.345 63.100 -0.378 0.000 0.988 67 P CB -0.191 31.140 31.700 -0.616 0.000 1.530 68 F N 0.032 120.089 119.950 0.179 0.000 2.219 68 F HA 0.086 4.616 4.527 0.005 0.000 0.294 68 F C 1.203 177.238 175.800 0.391 0.000 1.086 68 F CA 0.724 58.864 58.000 0.234 0.000 1.330 68 F CB -0.299 38.765 39.000 0.107 0.000 1.047 68 F HN -0.099 nan 8.300 nan 0.000 0.495 69 N N 0.721 119.637 118.700 0.360 0.000 2.492 69 N HA 0.224 4.967 4.740 0.005 0.000 0.289 69 N C -2.613 172.542 175.510 -0.591 0.000 1.133 69 N CA -1.804 51.263 53.050 0.028 0.000 0.961 69 N CB 0.961 39.462 38.487 0.022 0.000 1.186 69 N HN -0.230 nan 8.380 nan 0.000 0.493 70 P HA 0.152 nan 4.420 nan 0.000 0.275 70 P C -2.708 174.169 177.300 -0.706 0.000 1.227 70 P CA -1.178 61.015 63.100 -1.511 0.000 0.781 70 P CB 0.187 31.408 31.700 -0.799 0.000 0.906 71 P HA 0.069 nan 4.420 nan 0.000 0.266 71 P C -0.351 176.818 177.300 -0.219 0.000 1.195 71 P CA 0.389 63.326 63.100 -0.272 0.000 0.768 71 P CB 0.604 32.189 31.700 -0.192 0.000 0.838 72 K N 1.780 122.090 120.400 -0.150 0.000 2.211 72 K HA 0.491 4.814 4.320 0.005 0.000 0.275 72 K C -0.451 176.096 176.600 -0.089 0.000 1.024 72 K CA -0.790 55.432 56.287 -0.108 0.000 0.887 72 K CB 1.336 33.786 32.500 -0.084 0.000 1.084 72 K HN 0.229 nan 8.250 nan 0.000 0.463 73 V N 3.186 123.055 119.914 -0.074 0.000 2.914 73 V HA 0.559 4.682 4.120 0.005 0.000 0.314 73 V C -0.534 175.536 176.094 -0.041 0.000 1.084 73 V CA -0.915 61.339 62.300 -0.076 0.000 0.963 73 V CB 2.222 33.987 31.823 -0.097 0.000 1.025 73 V HN 0.745 nan 8.190 nan 0.000 0.432 74 R N 1.662 122.133 120.500 -0.049 0.000 2.579 74 R HA 0.424 4.767 4.340 0.005 0.000 0.260 74 R C -1.846 174.461 176.300 0.010 0.000 1.103 74 R CA -0.600 55.518 56.100 0.031 0.000 0.942 74 R CB 1.602 31.919 30.300 0.027 0.000 1.251 74 R HN 0.569 nan 8.270 nan 0.000 0.450 75 F N 4.286 124.235 119.950 -0.002 0.000 2.484 75 F HA 0.118 4.648 4.527 0.005 0.000 0.360 75 F C 1.797 177.624 175.800 0.045 0.000 1.101 75 F CA -0.265 57.754 58.000 0.031 0.000 1.251 75 F CB 0.684 39.711 39.000 0.045 0.000 1.132 75 F HN 0.412 nan 8.300 nan 0.000 0.570 76 I N 0.443 121.131 120.570 0.197 0.000 2.296 76 I HA -0.074 4.099 4.170 0.005 0.000 0.242 76 I C 1.067 177.298 176.117 0.191 0.000 1.087 76 I CA 0.824 62.210 61.300 0.144 0.000 1.393 76 I CB -1.180 36.875 38.000 0.091 0.000 1.093 76 I HN 0.394 nan 8.210 nan 0.000 0.421 77 T N 3.771 118.490 114.554 0.276 0.000 2.916 77 T HA 0.067 4.420 4.350 0.005 0.000 0.303 77 T C 0.445 175.328 174.700 0.304 0.000 1.025 77 T CA -0.162 62.112 62.100 0.289 0.000 1.142 77 T CB 0.490 69.568 68.868 0.351 0.000 0.947 77 T HN 0.119 nan 8.240 nan 0.000 0.544 78 K N 2.492 122.980 120.400 0.146 0.000 2.350 78 K HA 0.497 4.820 4.320 0.005 0.000 0.279 78 K C -0.259 176.580 176.600 0.398 0.000 1.027 78 K CA -0.134 56.209 56.287 0.093 0.000 0.969 78 K CB 0.639 32.866 32.500 -0.455 0.000 0.954 78 K HN 0.521 nan 8.250 nan 0.000 0.474 79 I N 1.755 122.530 120.570 0.341 0.000 2.827 79 I HA 0.274 4.447 4.170 0.005 0.000 0.298 79 I C -1.647 174.555 176.117 0.143 0.000 1.235 79 I CA -0.798 60.684 61.300 0.304 0.000 1.021 79 I CB 1.536 39.434 38.000 -0.171 0.000 1.259 79 I HN 0.733 nan 8.210 nan 0.000 0.427 80 W N 8.023 129.292 121.300 -0.052 0.000 2.282 80 W HA 0.441 5.103 4.660 0.004 0.000 0.322 80 W C -1.651 174.981 176.519 0.187 0.000 1.011 80 W CA -0.340 56.847 57.345 -0.264 0.000 1.392 80 W CB 0.732 29.810 29.460 -0.636 0.000 1.215 80 W HN 0.667 nan 8.180 nan 0.000 0.394 81 H N 5.714 124.717 119.070 -0.112 0.000 3.029 81 H HA 0.259 4.818 4.556 0.005 0.000 0.358 81 H C -2.076 173.108 175.328 -0.239 0.000 1.129 81 H CA -1.305 54.749 56.048 0.009 0.000 1.230 81 H CB 2.755 32.432 29.762 -0.142 0.000 1.827 81 H HN -0.012 nan 8.280 nan 0.000 0.530 82 P HA -0.100 nan 4.420 nan 0.000 0.218 82 P C -0.096 177.092 177.300 -0.187 0.000 1.148 82 P CA 1.430 64.268 63.100 -0.437 0.000 0.822 82 P CB 0.204 31.475 31.700 -0.714 0.000 0.784 83 N N -1.269 117.512 118.700 0.135 0.000 2.276 83 N HA 0.220 4.963 4.740 0.005 0.000 0.212 83 N C -0.117 175.386 175.510 -0.011 0.000 1.127 83 N CA 0.073 53.171 53.050 0.079 0.000 0.834 83 N CB 0.026 38.580 38.487 0.111 0.000 1.014 83 N HN 0.159 nan 8.380 nan 0.000 0.491 84 I N -0.813 119.724 120.570 -0.055 0.000 2.722 84 I HA 0.166 4.338 4.170 0.005 0.000 0.295 84 I C -0.352 175.685 176.117 -0.133 0.000 1.161 84 I CA -0.968 60.253 61.300 -0.132 0.000 1.032 84 I CB 2.139 39.955 38.000 -0.307 0.000 1.244 84 I HN -0.157 nan 8.210 nan 0.000 0.421 85 S N 2.356 118.004 115.700 -0.086 0.000 2.516 85 S HA 0.065 4.537 4.470 0.005 0.000 0.282 85 S C 1.274 175.837 174.600 -0.062 0.000 1.286 85 S CA -0.130 58.026 58.200 -0.073 0.000 1.066 85 S CB 0.578 63.763 63.200 -0.025 0.000 0.884 85 S HN 0.733 nan 8.310 nan 0.000 0.491 86 S N 4.121 119.770 115.700 -0.084 0.000 2.515 86 S HA -0.028 4.445 4.470 0.005 0.000 0.231 86 S C 1.343 176.041 174.600 0.164 0.000 0.987 86 S CA 0.609 58.818 58.200 0.014 0.000 0.936 86 S CB -0.155 63.003 63.200 -0.070 0.000 0.766 86 S HN 0.547 nan 8.310 nan 0.000 0.528 87 V N 2.151 122.118 119.914 0.088 0.000 2.602 87 V HA 0.005 4.128 4.120 0.005 0.000 0.235 87 V C 2.916 179.047 176.094 0.063 0.000 1.087 87 V CA 1.615 63.970 62.300 0.091 0.000 1.117 87 V CB -0.833 31.030 31.823 0.066 0.000 0.820 87 V HN 0.710 nan 8.190 nan 0.000 0.490 88 T N -2.019 112.560 114.554 0.043 0.000 3.067 88 T HA 0.210 4.563 4.350 0.005 0.000 0.257 88 T C 1.588 176.323 174.700 0.058 0.000 1.105 88 T CA 1.142 63.267 62.100 0.040 0.000 1.104 88 T CB 0.421 69.305 68.868 0.025 0.000 0.925 88 T HN 1.148 nan 8.240 nan 0.000 0.498 89 G N 1.542 110.379 108.800 0.061 0.000 2.148 89 G HA2 -0.076 3.887 3.960 0.005 0.000 0.254 89 G HA3 -0.076 3.887 3.960 0.005 0.000 0.254 89 G C 0.351 175.323 174.900 0.119 0.000 0.981 89 G CA 0.089 45.252 45.100 0.104 0.000 0.670 89 G HN 1.240 nan 8.290 nan 0.000 0.528 90 A N -0.489 122.366 122.820 0.057 0.000 2.520 90 A HA 0.577 4.900 4.320 0.005 0.000 0.235 90 A C 0.531 178.142 177.584 0.045 0.000 1.065 90 A CA 0.594 52.656 52.037 0.042 0.000 0.764 90 A CB 0.259 19.266 19.000 0.011 0.000 1.002 90 A HN 0.910 nan 8.150 nan 0.000 0.502 91 I N 1.242 121.839 120.570 0.045 0.000 2.406 91 I HA 0.222 4.394 4.170 0.005 0.000 0.290 91 I C -0.267 175.853 176.117 0.006 0.000 0.999 91 I CA -0.287 61.037 61.300 0.041 0.000 1.124 91 I CB 1.752 39.801 38.000 0.082 0.000 1.289 91 I HN 0.637 nan 8.210 nan 0.000 0.441 92 C N 8.379 127.672 119.300 -0.011 0.000 2.138 92 C HA 0.572 5.035 4.460 0.005 0.000 0.398 92 C C -0.429 174.555 174.990 -0.010 0.000 1.029 92 C CA -0.370 58.639 59.018 -0.015 0.000 1.426 92 C CB -1.253 26.470 27.740 -0.029 0.000 1.652 92 C HN 0.590 nan 8.230 nan 0.000 0.486 93 L N 6.716 127.940 121.223 0.001 0.000 2.372 93 L HA 0.468 4.811 4.340 0.005 0.000 0.274 93 L C 1.240 178.124 176.870 0.023 0.000 0.988 93 L CA 0.170 55.016 54.840 0.010 0.000 0.833 93 L CB 1.052 43.119 42.059 0.014 0.000 1.236 93 L HN 0.710 nan 8.230 nan 0.000 0.410 94 D N 4.451 124.865 120.400 0.023 0.000 2.170 94 D HA -0.325 4.317 4.640 0.005 0.000 0.193 94 D C 1.568 177.904 176.300 0.061 0.000 1.004 94 D CA 2.518 56.537 54.000 0.032 0.000 0.860 94 D CB -0.576 40.238 40.800 0.024 0.000 0.931 94 D HN 0.759 nan 8.370 nan 0.000 0.448 95 I N -1.713 118.904 120.570 0.077 0.000 3.083 95 I HA -0.058 4.114 4.170 0.005 0.000 0.273 95 I C 1.264 177.501 176.117 0.199 0.000 1.297 95 I CA 0.669 62.050 61.300 0.136 0.000 1.452 95 I CB -0.507 37.569 38.000 0.126 0.000 1.078 95 I HN 0.001 nan 8.210 nan 0.000 0.484 96 L N -1.833 119.454 121.223 0.106 0.000 3.066 96 L HA 0.485 4.827 4.340 0.005 0.000 0.265 96 L C 1.306 178.185 176.870 0.016 0.000 1.232 96 L CA -0.392 54.474 54.840 0.043 0.000 1.031 96 L CB -0.241 41.808 42.059 -0.017 0.000 1.379 96 L HN -0.079 nan 8.230 nan 0.000 0.563 97 K N 1.251 121.683 120.400 0.053 0.000 2.290 97 K HA 0.213 4.536 4.320 0.005 0.000 0.225 97 K C 0.596 177.234 176.600 0.064 0.000 1.060 97 K CA 1.069 57.378 56.287 0.037 0.000 0.903 97 K CB 0.113 32.631 32.500 0.030 0.000 1.158 97 K HN 0.379 nan 8.250 nan 0.000 0.460 98 D N -0.888 119.566 120.400 0.091 0.000 2.475 98 D HA -0.004 4.638 4.640 0.005 0.000 0.306 98 D C 0.952 177.322 176.300 0.117 0.000 1.304 98 D CA -0.014 54.053 54.000 0.112 0.000 0.862 98 D CB -0.118 40.724 40.800 0.072 0.000 1.306 98 D HN -0.068 nan 8.370 nan 0.000 0.494 99 Q N 0.588 120.454 119.800 0.111 0.000 2.373 99 Q HA 0.098 4.441 4.340 0.005 0.000 0.206 99 Q C -0.220 175.849 176.000 0.115 0.000 0.942 99 Q CA -0.210 55.641 55.803 0.081 0.000 0.953 99 Q CB -0.110 28.662 28.738 0.057 0.000 1.022 99 Q HN 0.390 nan 8.270 nan 0.000 0.502 100 W N 0.523 121.808 121.300 -0.025 0.000 2.216 100 W HA 0.425 5.088 4.660 0.004 0.000 0.326 100 W C -1.129 175.350 176.519 -0.067 0.000 1.319 100 W CA -0.090 57.233 57.345 -0.036 0.000 1.213 100 W CB 0.371 29.817 29.460 -0.023 0.000 1.171 100 W HN 0.082 nan 8.180 nan 0.000 0.557 101 A N 4.474 126.682 122.820 -1.020 0.000 2.371 101 A HA 0.604 4.927 4.320 0.005 0.000 0.311 101 A C 0.411 177.077 177.584 -1.529 0.000 1.068 101 A CA -0.014 51.410 52.037 -1.020 0.000 0.744 101 A CB 1.538 20.221 19.000 -0.527 0.000 1.239 101 A HN 1.041 nan 8.150 nan 0.000 0.435 102 A N 1.561 123.735 122.820 -1.076 0.000 2.019 102 A HA 0.187 4.509 4.320 0.005 0.000 0.219 102 A C 2.062 179.302 177.584 -0.573 0.000 1.164 102 A CA 2.279 53.819 52.037 -0.828 0.000 0.644 102 A CB -0.517 18.097 19.000 -0.643 0.000 0.805 102 A HN 1.778 nan 8.150 nan 0.000 0.449 103 A N -0.810 121.725 122.820 -0.475 0.000 2.067 103 A HA 0.241 4.564 4.320 0.005 0.000 0.217 103 A C 1.229 178.677 177.584 -0.227 0.000 1.156 103 A CA 0.244 52.109 52.037 -0.287 0.000 0.683 103 A CB -0.388 18.477 19.000 -0.226 0.000 0.808 103 A HN 0.526 nan 8.150 nan 0.000 0.455 104 M N 2.238 121.652 119.600 -0.309 0.000 2.268 104 M HA 0.121 4.603 4.480 0.005 0.000 0.349 104 M C 0.826 177.141 176.300 0.024 0.000 1.485 104 M CA -0.038 55.177 55.300 -0.141 0.000 1.094 104 M CB 0.458 32.973 32.600 -0.141 0.000 1.843 104 M HN 0.470 nan 8.290 nan 0.000 0.460 105 T N 0.175 114.761 114.554 0.054 0.000 2.729 105 T HA 0.317 4.669 4.350 0.005 0.000 0.298 105 T C 1.234 176.024 174.700 0.150 0.000 1.013 105 T CA -0.776 61.389 62.100 0.109 0.000 0.957 105 T CB 0.818 69.724 68.868 0.063 0.000 1.130 105 T HN 0.653 nan 8.240 nan 0.000 0.526 106 L N -0.352 120.950 121.223 0.133 0.000 2.109 106 L HA 0.050 4.392 4.340 0.005 0.000 0.207 106 L C 3.220 180.138 176.870 0.080 0.000 1.086 106 L CA 1.174 56.079 54.840 0.108 0.000 0.760 106 L CB -0.604 41.507 42.059 0.087 0.000 0.910 106 L HN 0.732 nan 8.230 nan 0.000 0.437 107 R N 0.089 120.630 120.500 0.068 0.000 2.113 107 R HA -0.200 4.143 4.340 0.005 0.000 0.244 107 R C 2.190 178.517 176.300 0.044 0.000 1.142 107 R CA 2.371 58.500 56.100 0.048 0.000 0.953 107 R CB -0.337 29.984 30.300 0.035 0.000 0.860 107 R HN 0.278 nan 8.270 nan 0.000 0.438 108 T N 0.036 114.619 114.554 0.048 0.000 2.708 108 T HA -0.099 4.253 4.350 0.005 0.000 0.266 108 T C 1.857 176.588 174.700 0.053 0.000 1.037 108 T CA 1.527 63.653 62.100 0.042 0.000 1.146 108 T CB -0.206 68.682 68.868 0.034 0.000 0.865 108 T HN 0.068 nan 8.240 nan 0.000 0.435 109 V N 1.091 121.050 119.914 0.075 0.000 2.358 109 V HA -0.068 4.055 4.120 0.005 0.000 0.246 109 V C 2.430 178.544 176.094 0.033 0.000 1.047 109 V CA 1.095 63.439 62.300 0.073 0.000 1.035 109 V CB -0.702 31.184 31.823 0.105 0.000 0.658 109 V HN 0.252 nan 8.190 nan 0.000 0.452 110 L N -0.578 120.662 121.223 0.028 0.000 2.017 110 L HA -0.128 4.215 4.340 0.005 0.000 0.208 110 L C 2.235 179.116 176.870 0.019 0.000 1.073 110 L CA 1.861 56.708 54.840 0.010 0.000 0.745 110 L CB -0.495 41.576 42.059 0.021 0.000 0.894 110 L HN 0.201 nan 8.230 nan 0.000 0.432 111 L N -1.195 120.046 121.223 0.030 0.000 2.191 111 L HA -0.190 4.152 4.340 0.005 0.000 0.212 111 L C 2.604 179.493 176.870 0.032 0.000 1.103 111 L CA 1.354 56.215 54.840 0.033 0.000 0.769 111 L CB -0.548 41.530 42.059 0.033 0.000 0.908 111 L HN 0.482 nan 8.230 nan 0.000 0.438 112 S N -0.345 115.373 115.700 0.030 0.000 2.436 112 S HA -0.084 4.389 4.470 0.005 0.000 0.228 112 S C 1.905 176.517 174.600 0.021 0.000 1.014 112 S CA 0.481 58.698 58.200 0.029 0.000 0.950 112 S CB -0.293 62.928 63.200 0.034 0.000 0.784 112 S HN 0.368 nan 8.310 nan 0.000 0.504 113 L N 0.874 122.104 121.223 0.012 0.000 2.093 113 L HA -0.045 4.297 4.340 0.005 0.000 0.208 113 L C 3.138 180.012 176.870 0.007 0.000 1.085 113 L CA 1.508 56.349 54.840 0.003 0.000 0.755 113 L CB -0.554 41.489 42.059 -0.026 0.000 0.904 113 L HN 0.436 nan 8.230 nan 0.000 0.435 114 Q N -0.055 119.760 119.800 0.024 0.000 2.050 114 Q HA -0.244 4.099 4.340 0.005 0.000 0.202 114 Q C 2.323 178.354 176.000 0.052 0.000 0.980 114 Q CA 1.897 57.725 55.803 0.042 0.000 0.840 114 Q CB -0.101 28.673 28.738 0.061 0.000 0.898 114 Q HN 0.545 nan 8.270 nan 0.000 0.424 115 A N 0.565 123.416 122.820 0.052 0.000 1.933 115 A HA -0.182 4.141 4.320 0.005 0.000 0.218 115 A C 1.962 179.590 177.584 0.073 0.000 1.175 115 A CA 1.184 53.261 52.037 0.066 0.000 0.628 115 A CB -0.689 18.343 19.000 0.054 0.000 0.814 115 A HN 0.468 nan 8.150 nan 0.000 0.444 116 L N 0.036 121.282 121.223 0.039 0.000 2.042 116 L HA -0.168 4.175 4.340 0.005 0.000 0.210 116 L C 2.279 179.204 176.870 0.091 0.000 1.076 116 L CA 1.785 56.642 54.840 0.029 0.000 0.749 116 L CB -0.455 41.567 42.059 -0.061 0.000 0.893 116 L HN 0.433 nan 8.230 nan 0.000 0.432 117 L N -0.773 120.450 121.223 0.000 0.000 2.083 117 L HA -0.153 4.190 4.340 0.005 0.000 0.209 117 L C 2.547 179.625 176.870 0.346 0.000 1.083 117 L CA 1.186 56.068 54.840 0.069 0.000 0.752 117 L CB -1.099 40.841 42.059 -0.198 0.000 0.899 117 L HN 0.378 nan 8.230 nan 0.000 0.433 118 A N -0.235 122.726 122.820 0.234 0.000 2.168 118 A HA 0.286 4.608 4.320 0.005 0.000 0.215 118 A C 1.171 178.879 177.584 0.208 0.000 1.152 118 A CA 1.126 53.298 52.037 0.226 0.000 0.716 118 A CB -0.287 18.806 19.000 0.154 0.000 0.794 118 A HN 0.378 nan 8.150 nan 0.000 0.465 119 A N -0.675 122.271 122.820 0.210 0.000 2.969 119 A HA 0.622 4.945 4.320 0.005 0.000 0.303 119 A C 0.149 177.817 177.584 0.140 0.000 1.198 119 A CA 0.058 52.192 52.037 0.161 0.000 0.819 119 A CB -0.526 18.538 19.000 0.106 0.000 1.385 119 A HN 1.333 nan 8.150 nan 0.000 0.479 120 A N 0.890 123.777 122.820 0.112 0.000 2.547 120 A HA 0.447 4.770 4.320 0.005 0.000 0.233 120 A C 0.384 177.860 177.584 -0.180 0.000 1.067 120 A CA 0.595 52.551 52.037 -0.135 0.000 0.763 120 A CB 0.122 18.744 19.000 -0.630 0.000 1.007 120 A HN 0.795 nan 8.150 nan 0.000 0.506 121 E N 1.637 121.719 120.200 -0.197 0.000 2.916 121 E HA 0.299 4.652 4.350 0.005 0.000 0.217 121 E C -1.976 174.463 176.600 -0.267 0.000 1.100 121 E CA -1.738 54.558 56.400 -0.173 0.000 0.891 121 E CB 0.802 30.458 29.700 -0.073 0.000 1.311 121 E HN 0.419 nan 8.360 nan 0.000 0.421 122 P HA -0.059 nan 4.420 nan 0.000 0.234 122 P C -0.183 176.974 177.300 -0.238 0.000 1.167 122 P CA 0.675 63.498 63.100 -0.461 0.000 0.763 122 P CB 0.577 31.909 31.700 -0.614 0.000 0.835 123 D N -0.147 120.154 120.400 -0.164 0.000 2.091 123 D HA -0.085 4.558 4.640 0.005 0.000 0.199 123 D C 0.926 177.172 176.300 -0.090 0.000 0.980 123 D CA 1.200 55.140 54.000 -0.100 0.000 0.831 123 D CB -0.613 40.145 40.800 -0.070 0.000 0.987 123 D HN 0.112 nan 8.370 nan 0.000 0.460 124 D N 0.897 121.244 120.400 -0.089 0.000 2.467 124 D HA 0.152 4.795 4.640 0.005 0.000 0.220 124 D C -2.547 173.698 176.300 -0.092 0.000 1.103 124 D CA -1.905 52.051 54.000 -0.073 0.000 0.886 124 D CB 1.108 41.877 40.800 -0.051 0.000 1.025 124 D HN 0.021 nan 8.370 nan 0.000 0.514 125 P HA 0.235 nan 4.420 nan 0.000 0.283 125 P C 0.006 177.249 177.300 -0.095 0.000 1.271 125 P CA -0.341 62.686 63.100 -0.122 0.000 0.841 125 P CB 2.154 33.772 31.700 -0.136 0.000 1.122 126 Q N -0.132 119.604 119.800 -0.106 0.000 2.481 126 Q HA 0.117 4.460 4.340 0.005 0.000 0.219 126 Q C -0.064 175.871 176.000 -0.110 0.000 0.920 126 Q CA 1.123 56.872 55.803 -0.089 0.000 0.915 126 Q CB 0.152 28.844 28.738 -0.077 0.000 1.057 126 Q HN 0.407 nan 8.270 nan 0.000 0.581 127 D N 0.097 120.402 120.400 -0.159 0.000 2.460 127 D HA 0.314 4.957 4.640 0.005 0.000 0.232 127 D C 0.176 176.357 176.300 -0.199 0.000 1.079 127 D CA 0.233 54.119 54.000 -0.190 0.000 0.864 127 D CB 1.535 42.166 40.800 -0.281 0.000 1.048 127 D HN 0.340 nan 8.370 nan 0.000 0.523 128 A N 3.467 126.205 122.820 -0.137 0.000 1.873 128 A HA -0.185 4.138 4.320 0.005 0.000 0.218 128 A C 2.194 179.708 177.584 -0.118 0.000 1.193 128 A CA 1.569 53.539 52.037 -0.112 0.000 0.629 128 A CB -0.568 18.388 19.000 -0.073 0.000 0.826 128 A HN 0.509 nan 8.150 nan 0.000 0.447 129 V N -0.397 119.448 119.914 -0.115 0.000 2.287 129 V HA -0.275 3.848 4.120 0.005 0.000 0.248 129 V C 2.566 178.589 176.094 -0.119 0.000 1.053 129 V CA 2.136 64.389 62.300 -0.077 0.000 1.027 129 V CB -1.029 30.775 31.823 -0.032 0.000 0.646 129 V HN 0.395 nan 8.190 nan 0.000 0.447 130 V N 0.246 119.953 119.914 -0.345 0.000 2.237 130 V HA -0.253 3.870 4.120 0.005 0.000 0.245 130 V C 2.771 178.715 176.094 -0.251 0.000 1.046 130 V CA 2.021 64.016 62.300 -0.509 0.000 1.007 130 V CB -1.402 29.822 31.823 -0.998 0.000 0.638 130 V HN 0.546 nan 8.190 nan 0.000 0.445 131 A N 0.491 123.140 122.820 -0.285 0.000 1.896 131 A HA -0.419 3.903 4.320 0.005 0.000 0.220 131 A C 2.059 179.579 177.584 -0.106 0.000 1.206 131 A CA 2.964 54.855 52.037 -0.242 0.000 0.647 131 A CB -1.183 17.686 19.000 -0.218 0.000 0.828 131 A HN 0.641 nan 8.150 nan 0.000 0.455 132 N N -0.900 117.760 118.700 -0.066 0.000 2.104 132 N HA -0.222 4.521 4.740 0.005 0.000 0.190 132 N C 1.980 177.519 175.510 0.048 0.000 1.024 132 N CA 1.872 54.917 53.050 -0.008 0.000 0.853 132 N CB -0.271 38.214 38.487 -0.004 0.000 1.008 132 N HN 0.710 nan 8.380 nan 0.000 0.424 133 Q N -1.180 118.677 119.800 0.095 0.000 2.079 133 Q HA -0.233 4.109 4.340 0.005 0.000 0.200 133 Q C 1.826 177.940 176.000 0.190 0.000 0.974 133 Q CA 1.313 57.237 55.803 0.203 0.000 0.840 133 Q CB -0.319 28.651 28.738 0.388 0.000 0.898 133 Q HN 0.600 nan 8.270 nan 0.000 0.430 134 Y N 1.112 121.356 120.300 -0.092 0.000 2.193 134 Y HA -0.256 4.297 4.550 0.005 0.000 0.285 134 Y C 1.771 177.568 175.900 -0.170 0.000 1.166 134 Y CA 2.078 59.966 58.100 -0.353 0.000 1.181 134 Y CB 0.134 38.122 38.460 -0.787 0.000 0.976 134 Y HN 0.037 nan 8.280 nan 0.000 0.520 135 K N -0.716 119.739 120.400 0.093 0.000 2.029 135 K HA -0.104 4.219 4.320 0.005 0.000 0.205 135 K C 2.184 178.797 176.600 0.022 0.000 1.042 135 K CA 1.193 57.513 56.287 0.054 0.000 0.949 135 K CB -0.201 32.329 32.500 0.050 0.000 0.740 135 K HN 0.251 nan 8.250 nan 0.000 0.442 136 Q N 0.346 120.171 119.800 0.041 0.000 2.124 136 Q HA -0.089 4.254 4.340 0.005 0.000 0.202 136 Q C 0.442 176.471 176.000 0.049 0.000 0.977 136 Q CA 0.969 56.798 55.803 0.044 0.000 0.850 136 Q CB 0.029 28.801 28.738 0.056 0.000 0.901 136 Q HN 0.145 nan 8.270 nan 0.000 0.429 137 N N -0.923 117.817 118.700 0.068 0.000 2.716 137 N HA 0.151 4.894 4.740 0.005 0.000 0.245 137 N C -2.366 173.196 175.510 0.087 0.000 1.495 137 N CA -1.507 51.592 53.050 0.082 0.000 0.759 137 N CB 1.167 39.728 38.487 0.123 0.000 1.261 137 N HN -0.218 nan 8.380 nan 0.000 0.515 138 P HA -0.184 nan 4.420 nan 0.000 0.216 138 P C 1.125 178.457 177.300 0.053 0.000 1.154 138 P CA 1.305 64.367 63.100 -0.062 0.000 0.865 138 P CB 0.586 32.206 31.700 -0.133 0.000 0.789 139 E N -0.840 119.385 120.200 0.041 0.000 2.072 139 E HA -0.163 4.190 4.350 0.005 0.000 0.191 139 E C 2.012 178.651 176.600 0.065 0.000 0.985 139 E CA 1.145 57.564 56.400 0.032 0.000 0.801 139 E CB -0.961 28.744 29.700 0.007 0.000 0.750 139 E HN 0.101 nan 8.360 nan 0.000 0.452 140 M N -0.684 118.993 119.600 0.128 0.000 2.229 140 M HA -0.089 4.393 4.480 0.005 0.000 0.264 140 M C 1.762 178.213 176.300 0.252 0.000 1.063 140 M CA 1.243 56.664 55.300 0.202 0.000 1.114 140 M CB -0.154 32.601 32.600 0.258 0.000 1.387 140 M HN 0.266 nan 8.290 nan 0.000 0.420 141 F N 1.195 121.234 119.950 0.150 0.000 2.134 141 F HA -0.182 4.348 4.527 0.004 0.000 0.299 141 F C 1.909 177.804 175.800 0.158 0.000 1.097 141 F CA 1.795 59.927 58.000 0.219 0.000 1.264 141 F CB -0.241 38.844 39.000 0.143 0.000 1.001 141 F HN 0.041 nan 8.300 nan 0.000 0.479 142 K N -0.292 120.050 120.400 -0.097 0.000 2.026 142 K HA -0.182 4.141 4.320 0.005 0.000 0.208 142 K C 2.084 178.545 176.600 -0.232 0.000 1.048 142 K CA 1.514 57.661 56.287 -0.232 0.000 0.929 142 K CB -0.300 32.144 32.500 -0.095 0.000 0.713 142 K HN 0.266 nan 8.250 nan 0.000 0.439 143 Q N 0.103 119.816 119.800 -0.145 0.000 2.226 143 Q HA -0.090 4.252 4.340 0.005 0.000 0.204 143 Q C 2.026 178.001 176.000 -0.042 0.000 0.975 143 Q CA 1.429 57.112 55.803 -0.201 0.000 0.866 143 Q CB -0.308 28.200 28.738 -0.384 0.000 0.915 143 Q HN 0.323 nan 8.270 nan 0.000 0.440 144 T N 0.860 115.437 114.554 0.038 0.000 2.851 144 T HA 0.021 4.374 4.350 0.005 0.000 0.262 144 T C 1.818 176.443 174.700 -0.126 0.000 1.043 144 T CA 1.147 63.271 62.100 0.040 0.000 1.140 144 T CB -0.118 68.659 68.868 -0.152 0.000 0.872 144 T HN 0.378 nan 8.240 nan 0.000 0.446 145 A N 1.769 124.404 122.820 -0.309 0.000 1.969 145 A HA -0.067 4.256 4.320 0.005 0.000 0.218 145 A C 2.376 179.980 177.584 0.033 0.000 1.169 145 A CA 1.003 52.954 52.037 -0.143 0.000 0.635 145 A CB -0.347 18.364 19.000 -0.481 0.000 0.810 145 A HN 0.231 nan 8.150 nan 0.000 0.445 146 R N -1.024 119.441 120.500 -0.059 0.000 2.075 146 R HA -0.087 4.256 4.340 0.005 0.000 0.232 146 R C 2.159 178.537 176.300 0.129 0.000 1.126 146 R CA 1.422 57.523 56.100 0.002 0.000 0.963 146 R CB -0.861 29.381 30.300 -0.097 0.000 0.858 146 R HN 0.572 nan 8.270 nan 0.000 0.435 147 L N -0.126 121.195 121.223 0.162 0.000 1.994 147 L HA -0.142 4.201 4.340 0.005 0.000 0.208 147 L C 1.951 179.011 176.870 0.317 0.000 1.071 147 L CA 1.754 56.734 54.840 0.234 0.000 0.745 147 L CB -0.530 41.695 42.059 0.278 0.000 0.892 147 L HN 0.090 nan 8.230 nan 0.000 0.431 148 W N -0.072 121.339 121.300 0.185 0.000 2.338 148 W HA -0.169 4.493 4.660 0.004 0.000 0.304 148 W C 2.670 179.397 176.519 0.347 0.000 1.212 148 W CA 1.939 59.485 57.345 0.334 0.000 1.264 148 W CB -1.085 28.628 29.460 0.423 0.000 1.142 148 W HN 0.324 nan 8.180 nan 0.000 0.512 149 A N -0.811 122.343 122.820 0.558 0.000 1.940 149 A HA -0.291 4.032 4.320 0.005 0.000 0.219 149 A C 1.776 179.514 177.584 0.256 0.000 1.176 149 A CA 2.233 54.537 52.037 0.445 0.000 0.631 149 A CB -1.172 18.089 19.000 0.435 0.000 0.814 149 A HN 0.471 nan 8.150 nan 0.000 0.446 150 H N -0.446 118.691 119.070 0.111 0.000 2.363 150 H HA -0.030 4.528 4.556 0.005 0.000 0.301 150 H C 1.977 177.264 175.328 -0.067 0.000 1.074 150 H CA 2.134 58.189 56.048 0.013 0.000 1.354 150 H CB -0.165 29.588 29.762 -0.015 0.000 1.397 150 H HN 0.256 nan 8.280 nan 0.000 0.516 151 V N -0.700 119.040 119.914 -0.291 0.000 2.649 151 V HA -0.065 4.057 4.120 0.005 0.000 0.248 151 V C 1.272 177.007 176.094 -0.597 0.000 1.054 151 V CA 1.379 63.321 62.300 -0.597 0.000 1.073 151 V CB -0.610 30.787 31.823 -0.710 0.000 0.699 151 V HN 0.473 nan 8.190 nan 0.000 0.463 152 Y N 0.295 120.567 120.300 -0.047 0.000 2.507 152 Y HA 0.627 5.179 4.550 0.004 0.000 0.263 152 Y C 2.185 178.057 175.900 -0.047 0.000 1.093 152 Y CA 0.569 58.661 58.100 -0.012 0.000 1.285 152 Y CB 0.235 38.748 38.460 0.089 0.000 1.115 152 Y HN 0.331 nan 8.280 nan 0.000 0.533 153 A N -0.586 122.250 122.820 0.026 0.000 2.571 153 A HA 0.551 4.874 4.320 0.005 0.000 0.274 153 A C 1.694 179.202 177.584 -0.126 0.000 1.196 153 A CA 0.419 52.349 52.037 -0.179 0.000 0.957 153 A CB -0.575 18.123 19.000 -0.502 0.000 1.150 153 A HN 0.467 nan 8.150 nan 0.000 0.539 154 G N -0.829 107.924 108.800 -0.079 0.000 2.189 154 G HA2 0.003 3.966 3.960 0.005 0.000 0.267 154 G HA3 0.003 3.966 3.960 0.005 0.000 0.267 154 G C 0.709 175.622 174.900 0.022 0.000 0.975 154 G CA 0.561 45.632 45.100 -0.049 0.000 0.644 154 G HN 1.731 nan 8.290 nan 0.000 0.537 155 A N 0.478 123.341 122.820 0.071 0.000 2.429 155 A HA 0.652 4.975 4.320 0.005 0.000 0.242 155 A C -0.889 176.831 177.584 0.226 0.000 1.088 155 A CA -0.104 52.020 52.037 0.145 0.000 0.784 155 A CB 0.133 19.243 19.000 0.183 0.000 1.038 155 A HN 0.267 nan 8.150 nan 0.000 0.501 156 P HA 0.226 nan 4.420 nan 0.000 0.274 156 P C -0.156 177.094 177.300 -0.085 0.000 1.260 156 P CA -0.357 62.788 63.100 0.075 0.000 0.793 156 P CB 0.318 32.023 31.700 0.007 0.000 1.048 157 V N -0.242 119.447 119.914 -0.375 0.000 2.572 157 V HA 0.261 4.384 4.120 0.005 0.000 0.291 157 V C 0.428 176.231 176.094 -0.485 0.000 1.039 157 V CA 0.443 62.206 62.300 -0.895 0.000 1.055 157 V CB 0.474 31.916 31.823 -0.635 0.000 0.969 157 V HN 0.599 nan 8.190 nan 0.000 0.482 158 S N 4.196 119.623 115.700 -0.455 0.000 2.566 158 S HA 0.352 4.824 4.470 0.005 0.000 0.277 158 S C 0.628 175.045 174.600 -0.306 0.000 1.150 158 S CA 0.207 58.237 58.200 -0.283 0.000 1.032 158 S CB 1.266 64.347 63.200 -0.197 0.000 1.157 158 S HN 1.406 nan 8.310 nan 0.000 0.507 159 S N 2.341 117.802 115.700 -0.398 0.000 2.629 159 S HA 0.138 4.611 4.470 0.005 0.000 0.302 159 S C -1.498 172.917 174.600 -0.309 0.000 1.244 159 S CA -1.069 56.860 58.200 -0.451 0.000 1.098 159 S CB 0.373 63.056 63.200 -0.860 0.000 0.858 159 S HN 0.522 nan 8.310 nan 0.000 0.502 160 P HA -0.140 nan 4.420 nan 0.000 0.222 160 P C 0.810 178.054 177.300 -0.093 0.000 1.142 160 P CA 1.081 64.104 63.100 -0.128 0.000 0.788 160 P CB 0.197 31.833 31.700 -0.106 0.000 0.767 161 E N -1.301 118.817 120.200 -0.137 0.000 2.072 161 E HA -0.171 4.182 4.350 0.005 0.000 0.191 161 E C 1.984 178.635 176.600 0.085 0.000 0.985 161 E CA 0.970 57.346 56.400 -0.040 0.000 0.801 161 E CB -0.369 29.295 29.700 -0.060 0.000 0.750 161 E HN 0.253 nan 8.360 nan 0.000 0.452 162 Y N 0.637 120.762 120.300 -0.293 0.000 2.263 162 Y HA -0.110 4.442 4.550 0.003 0.000 0.292 162 Y C 2.580 178.418 175.900 -0.102 0.000 1.130 162 Y CA 0.906 58.750 58.100 -0.428 0.000 1.179 162 Y CB -0.926 36.948 38.460 -0.977 0.000 0.998 162 Y HN 0.016 nan 8.280 nan 0.000 0.532 163 T N 0.065 114.665 114.554 0.076 0.000 2.708 163 T HA -0.181 4.172 4.350 0.005 0.000 0.266 163 T C 2.104 176.853 174.700 0.082 0.000 1.037 163 T CA 1.619 63.762 62.100 0.072 0.000 1.146 163 T CB -0.103 68.776 68.868 0.018 0.000 0.865 163 T HN 0.211 nan 8.240 nan 0.000 0.435 164 K N 1.050 121.489 120.400 0.064 0.000 2.026 164 K HA -0.137 4.186 4.320 0.005 0.000 0.208 164 K C 2.239 178.894 176.600 0.091 0.000 1.048 164 K CA 1.403 57.726 56.287 0.060 0.000 0.929 164 K CB -0.122 32.403 32.500 0.041 0.000 0.713 164 K HN 0.223 nan 8.250 nan 0.000 0.439 165 K N 0.484 120.964 120.400 0.134 0.000 2.074 165 K HA -0.162 4.161 4.320 0.005 0.000 0.209 165 K C 2.172 178.865 176.600 0.155 0.000 1.048 165 K CA 1.912 58.297 56.287 0.163 0.000 0.926 165 K CB -0.229 32.420 32.500 0.249 0.000 0.713 165 K HN 0.215 nan 8.250 nan 0.000 0.444 166 I N 0.879 121.557 120.570 0.180 0.000 2.252 166 I HA -0.246 3.926 4.170 0.005 0.000 0.245 166 I C 2.210 178.378 176.117 0.085 0.000 1.102 166 I CA 1.293 62.671 61.300 0.131 0.000 1.385 166 I CB -0.192 37.886 38.000 0.130 0.000 1.064 166 I HN 0.196 nan 8.210 nan 0.000 0.414 167 E N 0.728 120.971 120.200 0.071 0.000 2.153 167 E HA -0.215 4.138 4.350 0.005 0.000 0.194 167 E C 1.834 178.464 176.600 0.050 0.000 0.988 167 E CA 1.318 57.747 56.400 0.048 0.000 0.811 167 E CB -0.119 29.603 29.700 0.036 0.000 0.746 167 E HN 0.559 nan 8.360 nan 0.000 0.466 168 N N -0.052 118.687 118.700 0.064 0.000 2.171 168 N HA -0.067 4.676 4.740 0.005 0.000 0.184 168 N C 1.818 177.377 175.510 0.081 0.000 1.021 168 N CA 0.440 53.527 53.050 0.062 0.000 0.854 168 N CB 0.086 38.612 38.487 0.064 0.000 0.994 168 N HN 0.045 nan 8.380 nan 0.000 0.426 169 L N 0.421 121.712 121.223 0.113 0.000 2.141 169 L HA -0.150 4.193 4.340 0.005 0.000 0.209 169 L C 2.156 179.142 176.870 0.193 0.000 1.094 169 L CA 0.671 55.626 54.840 0.191 0.000 0.763 169 L CB -0.271 41.898 42.059 0.182 0.000 0.908 169 L HN 0.385 nan 8.230 nan 0.000 0.437 170 C N -0.469 118.896 119.300 0.109 0.000 2.425 170 C HA -0.122 4.340 4.460 0.005 0.000 0.277 170 C C 3.082 178.069 174.990 -0.004 0.000 1.280 170 C CA 0.661 59.715 59.018 0.060 0.000 1.744 170 C CB -1.048 26.714 27.740 0.038 0.000 1.989 170 C HN 0.613 nan 8.230 nan 0.000 0.491 171 A N -0.097 122.723 122.820 -0.001 0.000 2.019 171 A HA -0.143 4.180 4.320 0.005 0.000 0.219 171 A C 2.069 179.604 177.584 -0.081 0.000 1.164 171 A CA 1.534 53.553 52.037 -0.031 0.000 0.644 171 A CB -0.536 18.459 19.000 -0.010 0.000 0.805 171 A HN 0.634 nan 8.150 nan 0.000 0.449 172 M N -1.514 118.024 119.600 -0.102 0.000 2.630 172 M HA 0.102 4.584 4.480 0.005 0.000 0.254 172 M C 1.237 177.224 176.300 -0.521 0.000 1.092 172 M CA 1.018 56.177 55.300 -0.234 0.000 1.087 172 M CB 0.209 32.725 32.600 -0.141 0.000 1.453 172 M HN 0.645 nan 8.290 nan 0.000 0.509 173 G N 0.059 108.588 108.800 -0.452 0.000 2.141 173 G HA2 -0.178 3.785 3.960 0.005 0.000 0.164 173 G HA3 -0.178 3.785 3.960 0.005 0.000 0.164 173 G C -0.319 174.294 174.900 -0.478 0.000 1.009 173 G CA -0.772 44.067 45.100 -0.435 0.000 0.677 173 G HN 0.282 nan 8.290 nan 0.000 0.508 174 F N 0.594 120.541 119.950 -0.004 0.000 2.408 174 F HA 0.613 5.143 4.527 0.004 0.000 0.325 174 F C 0.689 176.484 175.800 -0.007 0.000 1.082 174 F CA -1.328 56.669 58.000 -0.006 0.000 1.032 174 F CB 0.797 39.792 39.000 -0.008 0.000 1.259 174 F HN 0.055 nan 8.300 nan 0.000 0.503 175 D N 0.366 120.888 120.400 0.204 0.000 2.390 175 D HA 0.141 4.784 4.640 0.005 0.000 0.249 175 D C 1.304 177.653 176.300 0.080 0.000 1.144 175 D CA 0.028 54.089 54.000 0.102 0.000 0.880 175 D CB 0.883 41.732 40.800 0.082 0.000 1.182 175 D HN 0.496 nan 8.370 nan 0.000 0.451 176 R N 2.565 123.092 120.500 0.046 0.000 2.091 176 R HA -0.173 4.170 4.340 0.005 0.000 0.238 176 R C 1.407 177.707 176.300 -0.001 0.000 1.136 176 R CA 1.446 57.556 56.100 0.016 0.000 0.959 176 R CB -0.024 30.269 30.300 -0.012 0.000 0.856 176 R HN 0.514 nan 8.270 nan 0.000 0.437 177 N N 0.241 118.955 118.700 0.023 0.000 2.149 177 N HA -0.162 4.581 4.740 0.005 0.000 0.188 177 N C 1.494 177.010 175.510 0.010 0.000 1.019 177 N CA 1.561 54.629 53.050 0.029 0.000 0.857 177 N CB -0.402 38.118 38.487 0.055 0.000 0.997 177 N HN 0.320 nan 8.380 nan 0.000 0.426 178 A N 0.777 123.608 122.820 0.019 0.000 1.855 178 A HA -0.060 4.262 4.320 0.005 0.000 0.215 178 A C 2.508 180.069 177.584 -0.037 0.000 1.191 178 A CA 1.337 53.376 52.037 0.003 0.000 0.613 178 A CB -0.944 18.065 19.000 0.014 0.000 0.829 178 A HN 0.073 nan 8.150 nan 0.000 0.442 179 V N 0.336 120.233 119.914 -0.028 0.000 2.317 179 V HA -0.337 3.786 4.120 0.005 0.000 0.251 179 V C 2.428 178.452 176.094 -0.117 0.000 1.065 179 V CA 2.315 64.581 62.300 -0.058 0.000 1.049 179 V CB -0.714 31.118 31.823 0.015 0.000 0.651 179 V HN 0.568 nan 8.190 nan 0.000 0.450 180 I N -1.034 119.475 120.570 -0.103 0.000 2.202 180 I HA -0.192 3.980 4.170 0.005 0.000 0.242 180 I C 2.493 178.537 176.117 -0.122 0.000 1.091 180 I CA 1.296 62.498 61.300 -0.163 0.000 1.368 180 I CB -0.333 37.535 38.000 -0.221 0.000 1.058 180 I HN 0.189 nan 8.210 nan 0.000 0.410 181 V N 0.991 120.915 119.914 0.016 0.000 2.255 181 V HA -0.347 3.776 4.120 0.005 0.000 0.247 181 V C 2.649 178.748 176.094 0.008 0.000 1.051 181 V CA 2.337 64.743 62.300 0.177 0.000 1.018 181 V CB -0.498 31.444 31.823 0.199 0.000 0.641 181 V HN 0.487 nan 8.190 nan 0.000 0.445 182 A N -0.825 121.941 122.820 -0.089 0.000 1.908 182 A HA -0.172 4.151 4.320 0.005 0.000 0.218 182 A C 2.178 179.592 177.584 -0.283 0.000 1.181 182 A CA 2.186 54.132 52.037 -0.151 0.000 0.627 182 A CB -0.598 18.303 19.000 -0.165 0.000 0.818 182 A HN 0.571 nan 8.150 nan 0.000 0.445 183 L N -0.469 120.477 121.223 -0.463 0.000 2.109 183 L HA -0.102 4.241 4.340 0.005 0.000 0.207 183 L C 2.652 178.705 176.870 -1.361 0.000 1.086 183 L CA 1.267 55.601 54.840 -0.844 0.000 0.760 183 L CB -0.183 41.260 42.059 -1.027 0.000 0.910 183 L HN 0.329 nan 8.230 nan 0.000 0.437 184 S N -1.062 113.974 115.700 -1.105 0.000 2.453 184 S HA -0.096 4.377 4.470 0.005 0.000 0.231 184 S C 2.005 176.430 174.600 -0.292 0.000 1.005 184 S CA 1.138 58.805 58.200 -0.888 0.000 0.949 184 S CB 0.047 62.837 63.200 -0.683 0.000 0.774 184 S HN 0.354 nan 8.310 nan 0.000 0.510 185 S N 0.665 116.283 115.700 -0.137 0.000 2.486 185 S HA 0.177 4.650 4.470 0.005 0.000 0.220 185 S C 1.076 175.660 174.600 -0.027 0.000 1.011 185 S CA 0.348 58.579 58.200 0.052 0.000 0.921 185 S CB 0.149 63.389 63.200 0.068 0.000 0.785 185 S HN 0.208 nan 8.310 nan 0.000 0.517 186 K N 1.704 122.019 120.400 -0.142 0.000 2.832 186 K HA 0.387 4.710 4.320 0.005 0.000 0.211 186 K C 0.025 176.573 176.600 -0.086 0.000 1.112 186 K CA -0.172 56.057 56.287 -0.096 0.000 1.108 186 K CB 0.252 32.689 32.500 -0.104 0.000 0.899 186 K HN 0.111 nan 8.250 nan 0.000 0.464 187 S N 0.118 115.779 115.700 -0.064 0.000 3.587 187 S HA -0.170 4.303 4.470 0.005 0.000 0.337 187 S C -0.294 174.379 174.600 0.121 0.000 1.119 187 S CA 0.865 59.103 58.200 0.065 0.000 0.976 187 S CB -1.783 61.474 63.200 0.094 0.000 0.922 187 S HN 0.697 nan 8.310 nan 0.000 0.503 188 W N -0.715 120.508 121.300 -0.129 0.000 4.233 188 W HA -0.205 4.456 4.660 0.003 0.000 0.328 188 W C 0.176 176.642 176.519 -0.087 0.000 1.212 188 W CA 0.790 58.016 57.345 -0.198 0.000 0.752 188 W CB -1.565 27.652 29.460 -0.405 0.000 2.277 188 W HN 0.591 nan 8.180 nan 0.000 1.465 189 D N 0.312 120.739 120.400 0.046 0.000 2.280 189 D HA 0.266 4.908 4.640 0.005 0.000 0.243 189 D C 1.029 177.333 176.300 0.006 0.000 1.129 189 D CA 0.098 54.126 54.000 0.046 0.000 0.848 189 D CB 1.879 42.702 40.800 0.038 0.000 1.107 189 D HN -0.096 nan 8.370 nan 0.000 0.471 190 V N 4.607 124.542 119.914 0.035 0.000 2.255 190 V HA -0.236 3.887 4.120 0.005 0.000 0.247 190 V C 2.404 178.501 176.094 0.006 0.000 1.051 190 V CA 2.162 64.477 62.300 0.026 0.000 1.018 190 V CB -0.460 31.396 31.823 0.056 0.000 0.641 190 V HN 0.714 nan 8.190 nan 0.000 0.445 191 E N -0.321 119.888 120.200 0.014 0.000 2.058 191 E HA -0.293 4.060 4.350 0.005 0.000 0.194 191 E C 2.305 178.898 176.600 -0.012 0.000 0.997 191 E CA 2.080 58.484 56.400 0.008 0.000 0.801 191 E CB -0.252 29.457 29.700 0.015 0.000 0.746 191 E HN 0.659 nan 8.360 nan 0.000 0.450 192 T N -0.977 113.566 114.554 -0.018 0.000 2.904 192 T HA 0.042 4.394 4.350 0.005 0.000 0.267 192 T C 1.818 176.480 174.700 -0.063 0.000 1.059 192 T CA 1.326 63.407 62.100 -0.033 0.000 1.137 192 T CB -0.170 68.684 68.868 -0.022 0.000 0.879 192 T HN 0.263 nan 8.240 nan 0.000 0.467 193 A N 1.140 123.910 122.820 -0.082 0.000 1.877 193 A HA -0.013 4.309 4.320 0.005 0.000 0.216 193 A C 2.633 180.124 177.584 -0.156 0.000 1.186 193 A CA 2.286 54.246 52.037 -0.128 0.000 0.620 193 A CB -1.421 17.487 19.000 -0.153 0.000 0.822 193 A HN 0.590 nan 8.150 nan 0.000 0.443 194 T N -0.287 114.191 114.554 -0.126 0.000 2.759 194 T HA -0.172 4.180 4.350 0.005 0.000 0.269 194 T C 1.811 176.418 174.700 -0.155 0.000 1.042 194 T CA 1.552 63.554 62.100 -0.163 0.000 1.140 194 T CB -0.253 68.593 68.868 -0.037 0.000 0.864 194 T HN 0.748 nan 8.240 nan 0.000 0.455 195 E N 0.732 120.877 120.200 -0.092 0.000 2.017 195 E HA -0.165 4.188 4.350 0.005 0.000 0.193 195 E C 2.222 178.766 176.600 -0.093 0.000 0.997 195 E CA 1.065 57.423 56.400 -0.070 0.000 0.804 195 E CB -0.284 29.392 29.700 -0.041 0.000 0.757 195 E HN 0.321 nan 8.360 nan 0.000 0.448 196 L N 1.027 122.189 121.223 -0.102 0.000 2.042 196 L HA -0.182 4.161 4.340 0.005 0.000 0.210 196 L C 2.333 179.116 176.870 -0.145 0.000 1.076 196 L CA 1.584 56.362 54.840 -0.103 0.000 0.749 196 L CB -0.459 41.543 42.059 -0.095 0.000 0.893 196 L HN 0.281 nan 8.230 nan 0.000 0.432 197 L N -0.893 120.187 121.223 -0.239 0.000 2.129 197 L HA -0.182 4.160 4.340 0.005 0.000 0.212 197 L C 0.825 177.521 176.870 -0.290 0.000 1.087 197 L CA 0.590 55.214 54.840 -0.360 0.000 0.757 197 L CB -0.372 41.239 42.059 -0.746 0.000 0.896 197 L HN 0.173 nan 8.230 nan 0.000 0.434 198 L N 0.123 121.220 121.223 -0.211 0.000 2.334 198 L HA 0.157 4.500 4.340 0.005 0.000 0.286 198 L C -0.001 176.842 176.870 -0.045 0.000 1.108 198 L CA -0.064 54.721 54.840 -0.092 0.000 0.875 198 L CB 0.303 42.338 42.059 -0.040 0.000 1.246 198 L HN 0.044 nan 8.230 nan 0.000 0.439 199 S N 0.000 115.684 115.700 -0.026 0.000 2.498 199 S HA 0.000 4.473 4.470 0.005 0.000 0.327 199 S CA 0.000 58.193 58.200 -0.011 0.000 1.107 199 S CB 0.000 63.190 63.200 -0.018 0.000 0.593 199 S HN 0.000 nan 8.310 nan 0.000 0.517