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 1wek_1_F DATA FIRST_RESID 2 DATA SEQUENCE PKKPLIDQLH HEDSWRLFRI LAEFVEGFET LSELQVPLVS VFGSARFGEG DATA SEQUENCE HPAYEAGYRL GRALAEAGFG VVTGGGPGVX EAVNRGAYEA GGVSVGLNIX DATA SEQUENCE XXXXXXPNPY QTHALSLRYF FVRKVLFVRY AVGFVFLPGG FGTLDELSEV DATA SEQUENCE LVLLQTEKVH RFPVFLLDRG YWEGLVRWLA FLRDQKAVGP EDLQLFRLTD DATA SEQUENCE EPEEVVQALK AE 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.323 177.300 0.038 0.000 1.155 2 P CA 0.000 63.118 63.100 0.030 0.000 0.800 2 P CB 0.000 31.714 31.700 0.024 0.000 0.726 3 K N 1.080 121.501 120.400 0.036 0.000 2.350 3 K HA 0.275 4.595 4.320 -0.000 0.000 0.279 3 K C -0.179 176.449 176.600 0.047 0.000 1.027 3 K CA -0.025 56.288 56.287 0.043 0.000 0.969 3 K CB 0.325 32.845 32.500 0.033 0.000 0.954 3 K HN 0.183 nan 8.250 nan 0.000 0.474 4 K N 3.979 124.415 120.400 0.060 0.000 2.127 4 K HA 0.290 4.610 4.320 -0.000 0.000 0.240 4 K C -2.334 174.300 176.600 0.056 0.000 1.024 4 K CA -1.892 54.431 56.287 0.061 0.000 0.918 4 K CB 0.174 32.720 32.500 0.077 0.000 1.108 4 K HN 0.400 nan 8.250 nan 0.000 0.485 5 P HA -0.082 nan 4.420 nan 0.000 0.269 5 P C 0.578 177.929 177.300 0.086 0.000 1.215 5 P CA -0.222 62.915 63.100 0.062 0.000 0.780 5 P CB 0.394 32.129 31.700 0.059 0.000 0.898 6 L N 3.721 125.010 121.223 0.110 0.000 1.976 6 L HA -0.243 4.097 4.340 -0.000 0.000 0.223 6 L C 1.991 178.985 176.870 0.206 0.000 1.081 6 L CA 1.985 56.918 54.840 0.155 0.000 0.784 6 L CB -1.265 40.917 42.059 0.204 0.000 0.896 6 L HN 0.399 nan 8.230 nan 0.000 0.438 7 I N -0.246 120.480 120.570 0.260 0.000 2.194 7 I HA -0.343 3.827 4.170 -0.000 0.000 0.246 7 I C 1.921 178.096 176.117 0.098 0.000 1.093 7 I CA 1.784 63.226 61.300 0.236 0.000 1.355 7 I CB -0.574 37.585 38.000 0.265 0.000 1.046 7 I HN 0.416 nan 8.210 nan 0.000 0.413 8 D N 0.281 120.718 120.400 0.062 0.000 2.350 8 D HA -0.158 4.482 4.640 -0.000 0.000 0.216 8 D C 1.825 178.045 176.300 -0.133 0.000 0.968 8 D CA 0.833 54.825 54.000 -0.013 0.000 0.894 8 D CB -0.124 40.697 40.800 0.036 0.000 0.909 8 D HN 0.566 nan 8.370 nan 0.000 0.520 9 Q N 0.039 119.804 119.800 -0.058 0.000 2.482 9 Q HA 0.109 4.449 4.340 -0.000 0.000 0.209 9 Q C 0.448 176.329 176.000 -0.198 0.000 0.961 9 Q CA 0.208 55.969 55.803 -0.071 0.000 0.945 9 Q CB 0.475 29.252 28.738 0.065 0.000 1.012 9 Q HN 0.257 nan 8.270 nan 0.000 0.515 10 L N 1.784 122.876 121.223 -0.218 0.000 2.276 10 L HA 0.304 4.644 4.340 -0.000 0.000 0.286 10 L C -0.234 176.436 176.870 -0.333 0.000 1.061 10 L CA -0.403 54.349 54.840 -0.146 0.000 0.807 10 L CB 0.679 42.730 42.059 -0.012 0.000 1.177 10 L HN 0.156 nan 8.230 nan 0.000 0.429 11 H N 2.139 121.269 119.070 0.100 0.000 2.679 11 H HA 0.148 4.704 4.556 -0.000 0.000 0.360 11 H C 0.451 175.841 175.328 0.103 0.000 1.105 11 H CA -0.600 55.514 56.048 0.111 0.000 1.196 11 H CB 1.848 31.663 29.762 0.088 0.000 1.636 11 H HN 0.675 nan 8.280 nan 0.000 0.531 12 H N 1.485 120.639 119.070 0.140 0.000 2.492 12 H HA -0.130 4.426 4.556 -0.000 0.000 0.296 12 H C 0.879 176.251 175.328 0.073 0.000 1.095 12 H CA 1.620 57.712 56.048 0.074 0.000 1.281 12 H CB 0.321 30.111 29.762 0.047 0.000 1.374 12 H HN 0.528 nan 8.280 nan 0.000 0.545 13 E N 0.827 120.781 120.200 -0.410 0.000 2.072 13 E HA -0.102 4.248 4.350 -0.000 0.000 0.190 13 E C 0.632 177.187 176.600 -0.075 0.000 0.982 13 E CA 0.905 57.096 56.400 -0.348 0.000 0.803 13 E CB -0.118 29.445 29.700 -0.228 0.000 0.755 13 E HN 0.332 nan 8.360 nan 0.000 0.453 14 D N -0.314 120.113 120.400 0.044 0.000 2.688 14 D HA 0.087 4.727 4.640 -0.000 0.000 0.228 14 D C 0.242 176.611 176.300 0.114 0.000 1.116 14 D CA 0.103 54.178 54.000 0.124 0.000 1.023 14 D CB -0.090 40.823 40.800 0.188 0.000 1.100 14 D HN -0.056 nan 8.370 nan 0.000 0.487 15 S N 0.520 116.247 115.700 0.045 0.000 2.383 15 S HA -0.138 4.332 4.470 -0.000 0.000 0.227 15 S C 1.504 176.133 174.600 0.048 0.000 1.026 15 S CA 0.590 58.771 58.200 -0.031 0.000 0.981 15 S CB -0.219 62.873 63.200 -0.181 0.000 0.818 15 S HN 0.637 nan 8.310 nan 0.000 0.472 16 W N 1.976 123.375 121.300 0.165 0.000 2.350 16 W HA -0.019 4.641 4.660 -0.000 0.000 0.289 16 W C 2.520 179.191 176.519 0.254 0.000 1.215 16 W CA 0.643 58.128 57.345 0.234 0.000 1.236 16 W CB -0.206 29.312 29.460 0.096 0.000 1.130 16 W HN 0.205 nan 8.180 nan 0.000 0.541 17 R N 0.881 121.604 120.500 0.371 0.000 2.159 17 R HA -0.186 4.154 4.340 -0.000 0.000 0.237 17 R C 1.822 178.257 176.300 0.225 0.000 1.131 17 R CA 1.355 57.619 56.100 0.273 0.000 0.982 17 R CB -0.597 29.829 30.300 0.210 0.000 0.868 17 R HN 0.270 nan 8.270 nan 0.000 0.453 18 L N -0.260 121.063 121.223 0.166 0.000 2.187 18 L HA -0.168 4.172 4.340 -0.000 0.000 0.213 18 L C 1.787 178.658 176.870 0.003 0.000 1.100 18 L CA 1.037 55.887 54.840 0.017 0.000 0.765 18 L CB -0.369 41.637 42.059 -0.088 0.000 0.904 18 L HN 0.176 nan 8.230 nan 0.000 0.437 19 F N -0.084 119.922 119.950 0.093 0.000 2.451 19 F HA -0.090 4.437 4.527 -0.000 0.000 0.299 19 F C 2.551 178.412 175.800 0.101 0.000 1.101 19 F CA 0.842 58.908 58.000 0.112 0.000 1.436 19 F CB -0.301 38.807 39.000 0.181 0.000 1.074 19 F HN -0.046 nan 8.300 nan 0.000 0.553 20 R N -0.102 120.552 120.500 0.256 0.000 2.148 20 R HA -0.070 4.270 4.340 -0.000 0.000 0.227 20 R C 2.113 178.500 176.300 0.144 0.000 1.103 20 R CA 1.129 57.360 56.100 0.218 0.000 0.983 20 R CB -0.442 30.021 30.300 0.271 0.000 0.874 20 R HN 0.361 nan 8.270 nan 0.000 0.451 21 I N 0.746 121.287 120.570 -0.048 0.000 2.277 21 I HA -0.232 3.938 4.170 -0.000 0.000 0.243 21 I C 2.256 178.377 176.117 0.006 0.000 1.094 21 I CA 1.027 62.182 61.300 -0.242 0.000 1.393 21 I CB -0.201 37.596 38.000 -0.339 0.000 1.078 21 I HN 0.086 nan 8.210 nan 0.000 0.417 22 L N 0.700 121.973 121.223 0.082 0.000 2.046 22 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 22 L C 2.831 179.802 176.870 0.168 0.000 1.077 22 L CA 1.427 56.366 54.840 0.165 0.000 0.747 22 L CB -0.779 41.282 42.059 0.002 0.000 0.896 22 L HN 0.244 nan 8.230 nan 0.000 0.432 23 A N -0.335 122.569 122.820 0.140 0.000 1.969 23 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 23 A C 2.222 179.832 177.584 0.045 0.000 1.169 23 A CA 1.646 53.755 52.037 0.119 0.000 0.635 23 A CB -0.399 18.683 19.000 0.137 0.000 0.810 23 A HN 0.450 nan 8.150 nan 0.000 0.445 24 E N -1.125 119.070 120.200 -0.009 0.000 2.106 24 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 24 E C 1.541 177.997 176.600 -0.241 0.000 0.984 24 E CA 1.047 57.372 56.400 -0.126 0.000 0.806 24 E CB -0.220 29.380 29.700 -0.166 0.000 0.750 24 E HN 0.683 nan 8.360 nan 0.000 0.458 25 F N -0.387 119.415 119.950 -0.247 0.000 2.084 25 F HA -0.206 4.321 4.527 -0.000 0.000 0.296 25 F C 2.305 177.718 175.800 -0.645 0.000 1.111 25 F CA 0.730 58.380 58.000 -0.583 0.000 1.224 25 F CB -0.303 38.426 39.000 -0.451 0.000 0.991 25 F HN -0.069 nan 8.300 nan 0.000 0.471 26 V N 0.288 120.201 119.914 -0.002 0.000 2.231 26 V HA -0.363 3.757 4.120 -0.000 0.000 0.248 26 V C 2.137 178.271 176.094 0.067 0.000 1.054 26 V CA 2.334 64.699 62.300 0.108 0.000 1.015 26 V CB -0.638 31.268 31.823 0.137 0.000 0.638 26 V HN 0.320 nan 8.190 nan 0.000 0.444 27 E N -0.061 120.148 120.200 0.015 0.000 2.070 27 E HA -0.199 4.151 4.350 -0.000 0.000 0.197 27 E C 2.284 178.879 176.600 -0.010 0.000 1.004 27 E CA 1.398 57.803 56.400 0.008 0.000 0.805 27 E CB -0.641 29.052 29.700 -0.012 0.000 0.744 27 E HN 0.660 nan 8.360 nan 0.000 0.451 28 G N 0.398 109.143 108.800 -0.091 0.000 2.440 28 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.218 28 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.218 28 G C 1.161 176.132 174.900 0.120 0.000 1.154 28 G CA 0.692 45.751 45.100 -0.069 0.000 0.767 28 G HN 0.121 nan 8.290 nan 0.000 0.552 29 F N 1.431 121.489 119.950 0.180 0.000 2.186 29 F HA 0.072 4.599 4.527 -0.000 0.000 0.299 29 F C 2.697 178.537 175.800 0.067 0.000 1.090 29 F CA 0.864 59.008 58.000 0.240 0.000 1.307 29 F CB -0.715 38.442 39.000 0.262 0.000 1.019 29 F HN 0.290 nan 8.300 nan 0.000 0.489 30 E N -0.449 119.885 120.200 0.224 0.000 2.028 30 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 30 E C 2.137 178.732 176.600 -0.008 0.000 0.988 30 E CA 1.824 58.278 56.400 0.089 0.000 0.799 30 E CB -0.591 29.153 29.700 0.074 0.000 0.755 30 E HN 0.267 nan 8.360 nan 0.000 0.447 31 T N 2.035 116.581 114.554 -0.013 0.000 2.684 31 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 31 T C 2.008 176.601 174.700 -0.178 0.000 1.036 31 T CA 1.066 63.118 62.100 -0.080 0.000 1.148 31 T CB -0.211 68.624 68.868 -0.055 0.000 0.863 31 T HN 0.076 nan 8.240 nan 0.000 0.436 32 L N 1.283 122.395 121.223 -0.184 0.000 2.131 32 L HA -0.009 4.331 4.340 -0.000 0.000 0.206 32 L C 2.884 179.384 176.870 -0.616 0.000 1.087 32 L CA 1.222 55.857 54.840 -0.341 0.000 0.767 32 L CB -0.668 41.266 42.059 -0.210 0.000 0.917 32 L HN 0.365 nan 8.230 nan 0.000 0.441 33 S N -0.921 114.360 115.700 -0.697 0.000 2.453 33 S HA -0.200 4.270 4.470 -0.000 0.000 0.231 33 S C 1.775 176.204 174.600 -0.286 0.000 1.005 33 S CA 0.939 58.756 58.200 -0.638 0.000 0.949 33 S CB -0.230 62.771 63.200 -0.331 0.000 0.774 33 S HN 0.464 nan 8.310 nan 0.000 0.510 34 E N 0.647 120.721 120.200 -0.210 0.000 2.285 34 E HA 0.066 4.416 4.350 -0.000 0.000 0.194 34 E C 0.191 176.708 176.600 -0.139 0.000 0.997 34 E CA -0.012 56.309 56.400 -0.131 0.000 0.845 34 E CB -0.054 29.590 29.700 -0.094 0.000 0.782 34 E HN 0.577 nan 8.360 nan 0.000 0.491 35 L N 1.347 122.451 121.223 -0.198 0.000 2.456 35 L HA -0.020 4.320 4.340 -0.000 0.000 0.272 35 L C 1.431 178.233 176.870 -0.114 0.000 1.189 35 L CA 0.391 55.130 54.840 -0.169 0.000 0.846 35 L CB 0.609 42.539 42.059 -0.215 0.000 1.111 35 L HN 0.122 nan 8.230 nan 0.000 0.475 36 Q N 1.178 120.934 119.800 -0.072 0.000 2.378 36 Q HA 0.085 4.425 4.340 -0.000 0.000 0.229 36 Q C 0.173 176.150 176.000 -0.038 0.000 0.882 36 Q CA -0.148 55.625 55.803 -0.051 0.000 0.936 36 Q CB 0.951 29.666 28.738 -0.040 0.000 1.092 36 Q HN 0.678 nan 8.270 nan 0.000 0.535 37 V N 0.547 120.441 119.914 -0.034 0.000 2.999 37 V HA 0.188 4.308 4.120 -0.000 0.000 0.307 37 V C -2.453 173.647 176.094 0.011 0.000 1.084 37 V CA -1.775 60.511 62.300 -0.024 0.000 1.155 37 V CB -0.132 31.687 31.823 -0.006 0.000 0.975 37 V HN -0.023 nan 8.190 nan 0.000 0.490 38 P HA 0.379 nan 4.420 nan 0.000 0.271 38 P C -0.690 176.737 177.300 0.211 0.000 1.220 38 P CA -0.038 63.152 63.100 0.150 0.000 0.768 38 P CB 0.378 32.214 31.700 0.226 0.000 0.848 39 L N 3.682 124.988 121.223 0.139 0.000 2.265 39 L HA 0.400 4.740 4.340 -0.000 0.000 0.289 39 L C -0.229 176.647 176.870 0.010 0.000 1.033 39 L CA -0.829 54.056 54.840 0.075 0.000 0.814 39 L CB 1.179 43.268 42.059 0.051 0.000 1.203 39 L HN 0.068 nan 8.230 nan 0.000 0.423 40 V N 2.274 122.158 119.914 -0.050 0.000 2.417 40 V HA 0.332 4.452 4.120 -0.000 0.000 0.291 40 V C 0.245 176.194 176.094 -0.242 0.000 1.024 40 V CA -0.397 61.797 62.300 -0.177 0.000 0.861 40 V CB 1.826 33.498 31.823 -0.251 0.000 0.985 40 V HN 0.753 nan 8.190 nan 0.000 0.436 41 S N 3.430 118.852 115.700 -0.464 0.000 2.554 41 S HA 0.724 5.194 4.470 -0.000 0.000 0.278 41 S C -0.379 173.828 174.600 -0.654 0.000 1.242 41 S CA -0.478 57.308 58.200 -0.690 0.000 1.051 41 S CB 1.555 63.881 63.200 -1.457 0.000 0.986 41 S HN 0.505 nan 8.310 nan 0.000 0.502 42 V N 3.602 123.320 119.914 -0.327 0.000 2.760 42 V HA 0.580 4.700 4.120 -0.000 0.000 0.309 42 V C -1.049 175.040 176.094 -0.008 0.000 1.077 42 V CA -0.722 61.497 62.300 -0.135 0.000 0.910 42 V CB 1.594 33.361 31.823 -0.095 0.000 1.008 42 V HN 0.868 nan 8.190 nan 0.000 0.424 43 F N 1.751 121.639 119.950 -0.102 0.000 2.576 43 F HA 0.928 5.455 4.527 -0.000 0.000 0.313 43 F C 0.373 176.226 175.800 0.089 0.000 1.078 43 F CA 0.124 58.123 58.000 -0.003 0.000 0.921 43 F CB 2.516 41.530 39.000 0.023 0.000 1.232 43 F HN 0.762 nan 8.300 nan 0.000 0.459 44 G N 1.169 110.210 108.800 0.400 0.000 2.506 44 G HA2 0.337 4.297 3.960 -0.000 0.000 0.292 44 G HA3 0.337 4.297 3.960 -0.000 0.000 0.292 44 G C -1.546 173.436 174.900 0.136 0.000 1.425 44 G CA -0.770 44.504 45.100 0.290 0.000 0.788 44 G HN 0.690 nan 8.290 nan 0.000 0.490 45 S N -0.795 114.879 115.700 -0.044 0.000 2.573 45 S HA 0.326 4.796 4.470 -0.000 0.000 0.297 45 S C 1.545 176.014 174.600 -0.219 0.000 1.280 45 S CA 0.826 58.842 58.200 -0.307 0.000 1.061 45 S CB 0.571 63.143 63.200 -1.046 0.000 0.812 45 S HN 1.819 nan 8.310 nan 0.000 0.500 46 A N 5.120 127.832 122.820 -0.180 0.000 2.275 46 A HA 0.247 4.567 4.320 -0.000 0.000 0.212 46 A C 1.799 179.316 177.584 -0.112 0.000 1.201 46 A CA -0.039 51.935 52.037 -0.105 0.000 0.843 46 A CB -0.001 18.966 19.000 -0.054 0.000 0.873 46 A HN 0.904 nan 8.150 nan 0.000 0.492 47 R N -1.609 118.749 120.500 -0.236 0.000 2.373 47 R HA 0.279 4.619 4.340 -0.000 0.000 0.221 47 R C -0.632 175.679 176.300 0.019 0.000 0.893 47 R CA -0.186 55.833 56.100 -0.135 0.000 1.049 47 R CB 0.228 30.429 30.300 -0.166 0.000 1.119 47 R HN 0.482 nan 8.270 nan 0.000 0.535 48 F N 1.772 121.643 119.950 -0.132 0.000 2.434 48 F HA 0.258 4.785 4.527 -0.000 0.000 0.358 48 F C 1.372 177.185 175.800 0.022 0.000 1.136 48 F CA -0.978 56.870 58.000 -0.253 0.000 1.157 48 F CB 0.834 39.434 39.000 -0.667 0.000 1.167 48 F HN 0.049 nan 8.300 nan 0.000 0.539 49 G N 2.845 111.775 108.800 0.218 0.000 2.531 49 G HA2 0.287 4.247 3.960 -0.000 0.000 0.281 49 G HA3 0.287 4.247 3.960 -0.000 0.000 0.281 49 G C -0.831 173.923 174.900 -0.243 0.000 1.382 49 G CA -0.709 44.439 45.100 0.081 0.000 1.045 49 G HN 0.514 nan 8.290 nan 0.000 0.533 50 E N -0.578 119.235 120.200 -0.645 0.000 2.558 50 E HA 0.349 4.699 4.350 -0.000 0.000 0.255 50 E C 1.108 177.506 176.600 -0.337 0.000 0.968 50 E CA 1.609 57.495 56.400 -0.856 0.000 0.939 50 E CB 0.426 29.794 29.700 -0.553 0.000 0.921 50 E HN 1.094 nan 8.360 nan 0.000 0.477 51 G N 2.345 111.008 108.800 -0.229 0.000 2.213 51 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.236 51 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.236 51 G C 0.066 174.964 174.900 -0.003 0.000 0.991 51 G CA 0.106 45.159 45.100 -0.077 0.000 0.629 51 G HN 0.708 nan 8.290 nan 0.000 0.517 52 H N 2.170 121.218 119.070 -0.038 0.000 2.652 52 H HA 0.323 4.879 4.556 -0.000 0.000 0.349 52 H C -1.062 174.267 175.328 0.002 0.000 1.099 52 H CA -0.816 55.203 56.048 -0.049 0.000 1.417 52 H CB 1.616 31.346 29.762 -0.053 0.000 1.457 52 H HN 0.036 nan 8.280 nan 0.000 0.568 53 P HA -0.185 nan 4.420 nan 0.000 0.216 53 P C 1.065 178.476 177.300 0.185 0.000 1.157 53 P CA 2.511 65.604 63.100 -0.012 0.000 0.880 53 P CB 0.013 31.615 31.700 -0.163 0.000 0.791 54 A N -2.001 121.049 122.820 0.384 0.000 1.972 54 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 54 A C 2.262 180.002 177.584 0.259 0.000 1.169 54 A CA 1.401 53.605 52.037 0.278 0.000 0.635 54 A CB -1.818 17.355 19.000 0.288 0.000 0.810 54 A HN 0.207 nan 8.150 nan 0.000 0.446 55 Y N 0.609 121.034 120.300 0.209 0.000 2.163 55 Y HA -0.167 4.383 4.550 -0.000 0.000 0.288 55 Y C 2.313 178.300 175.900 0.145 0.000 1.136 55 Y CA 2.137 60.332 58.100 0.159 0.000 1.147 55 Y CB -0.129 38.423 38.460 0.152 0.000 0.987 55 Y HN 0.450 nan 8.280 nan 0.000 0.509 56 E N 0.111 120.539 120.200 0.380 0.000 2.077 56 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 56 E C 2.324 179.024 176.600 0.168 0.000 0.989 56 E CA 1.039 57.593 56.400 0.256 0.000 0.800 56 E CB -0.324 29.471 29.700 0.158 0.000 0.746 56 E HN 0.584 nan 8.360 nan 0.000 0.452 57 A N 1.201 124.102 122.820 0.135 0.000 1.902 57 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 57 A C 2.448 180.071 177.584 0.065 0.000 1.181 57 A CA 1.632 53.728 52.037 0.099 0.000 0.623 57 A CB -1.142 17.920 19.000 0.102 0.000 0.818 57 A HN 0.360 nan 8.150 nan 0.000 0.443 58 G N -1.753 107.065 108.800 0.029 0.000 2.440 58 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.218 58 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.218 58 G C 1.552 176.399 174.900 -0.088 0.000 1.154 58 G CA 1.294 46.359 45.100 -0.058 0.000 0.767 58 G HN 0.550 nan 8.290 nan 0.000 0.552 59 Y N 1.524 121.718 120.300 -0.176 0.000 2.145 59 Y HA -0.065 4.485 4.550 -0.000 0.000 0.286 59 Y C 3.050 178.914 175.900 -0.061 0.000 1.145 59 Y CA 1.746 59.765 58.100 -0.136 0.000 1.148 59 Y CB -0.135 38.279 38.460 -0.077 0.000 0.981 59 Y HN 0.091 nan 8.280 nan 0.000 0.507 60 R N -0.647 119.980 120.500 0.212 0.000 2.096 60 R HA -0.168 4.172 4.340 -0.000 0.000 0.235 60 R C 2.117 178.431 176.300 0.023 0.000 1.127 60 R CA 1.486 57.669 56.100 0.139 0.000 0.968 60 R CB -0.691 29.676 30.300 0.111 0.000 0.861 60 R HN 0.347 nan 8.270 nan 0.000 0.440 61 L N 0.481 121.696 121.223 -0.014 0.000 2.027 61 L HA -0.011 4.329 4.340 -0.000 0.000 0.206 61 L C 2.216 179.032 176.870 -0.090 0.000 1.074 61 L CA 2.161 56.969 54.840 -0.054 0.000 0.745 61 L CB -1.020 41.006 42.059 -0.055 0.000 0.898 61 L HN 0.169 nan 8.230 nan 0.000 0.433 62 G N -0.814 107.903 108.800 -0.138 0.000 2.440 62 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.218 62 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.218 62 G C 1.790 176.603 174.900 -0.144 0.000 1.154 62 G CA 0.930 45.932 45.100 -0.163 0.000 0.767 62 G HN 0.438 nan 8.290 nan 0.000 0.552 63 R N 0.555 120.949 120.500 -0.176 0.000 2.070 63 R HA 0.008 4.348 4.340 -0.000 0.000 0.233 63 R C 2.906 179.187 176.300 -0.032 0.000 1.137 63 R CA 1.724 57.760 56.100 -0.106 0.000 0.945 63 R CB -0.533 29.739 30.300 -0.047 0.000 0.845 63 R HN 0.260 nan 8.270 nan 0.000 0.430 64 A N 1.061 123.872 122.820 -0.015 0.000 1.908 64 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 64 A C 2.256 179.862 177.584 0.036 0.000 1.181 64 A CA 1.547 53.590 52.037 0.010 0.000 0.627 64 A CB -0.674 18.325 19.000 -0.001 0.000 0.818 64 A HN 0.391 nan 8.150 nan 0.000 0.445 65 L N -0.989 120.244 121.223 0.016 0.000 2.017 65 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 65 L C 3.148 180.110 176.870 0.153 0.000 1.073 65 L CA 1.141 56.032 54.840 0.084 0.000 0.745 65 L CB -0.611 41.437 42.059 -0.019 0.000 0.894 65 L HN 0.461 nan 8.230 nan 0.000 0.432 66 A N -0.193 122.662 122.820 0.058 0.000 1.858 66 A HA -0.237 4.083 4.320 -0.000 0.000 0.216 66 A C 2.107 179.709 177.584 0.031 0.000 1.190 66 A CA 1.720 53.780 52.037 0.039 0.000 0.617 66 A CB -0.534 18.462 19.000 -0.007 0.000 0.827 66 A HN 0.311 nan 8.150 nan 0.000 0.443 67 E N -0.081 120.133 120.200 0.023 0.000 2.187 67 E HA -0.141 4.209 4.350 -0.000 0.000 0.199 67 E C 1.906 178.518 176.600 0.020 0.000 1.004 67 E CA 1.380 57.790 56.400 0.017 0.000 0.813 67 E CB -0.397 29.316 29.700 0.021 0.000 0.736 67 E HN 0.583 nan 8.360 nan 0.000 0.468 68 A N -1.306 121.552 122.820 0.064 0.000 2.238 68 A HA 0.362 4.682 4.320 -0.000 0.000 0.208 68 A C 1.701 179.214 177.584 -0.118 0.000 1.177 68 A CA 0.982 53.051 52.037 0.053 0.000 0.804 68 A CB -0.245 18.907 19.000 0.254 0.000 0.823 68 A HN 0.316 nan 8.150 nan 0.000 0.482 69 G N -2.168 106.580 108.800 -0.087 0.000 2.175 69 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.244 69 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.244 69 G C 0.025 174.796 174.900 -0.215 0.000 0.982 69 G CA 0.111 45.102 45.100 -0.182 0.000 0.641 69 G HN 0.335 nan 8.290 nan 0.000 0.527 70 F N 0.774 120.713 119.950 -0.020 0.000 2.370 70 F HA 0.620 5.147 4.527 -0.000 0.000 0.319 70 F C 1.259 177.044 175.800 -0.024 0.000 1.129 70 F CA 0.192 58.180 58.000 -0.021 0.000 1.109 70 F CB 1.282 40.267 39.000 -0.026 0.000 1.262 70 F HN 0.176 nan 8.300 nan 0.000 0.534 71 G N -0.007 108.912 108.800 0.199 0.000 2.417 71 G HA2 0.572 4.532 3.960 -0.000 0.000 0.334 71 G HA3 0.572 4.532 3.960 -0.000 0.000 0.334 71 G C -1.427 173.511 174.900 0.062 0.000 1.150 71 G CA -0.779 44.378 45.100 0.095 0.000 0.923 71 G HN 0.677 nan 8.290 nan 0.000 0.485 72 V N -0.592 119.338 119.914 0.025 0.000 2.581 72 V HA 0.817 4.937 4.120 -0.000 0.000 0.303 72 V C -0.555 175.525 176.094 -0.023 0.000 1.041 72 V CA -0.986 61.302 62.300 -0.020 0.000 0.907 72 V CB 1.611 33.412 31.823 -0.036 0.000 0.994 72 V HN 0.499 nan 8.190 nan 0.000 0.442 73 V N 4.626 124.513 119.914 -0.045 0.000 2.407 73 V HA 0.692 4.812 4.120 -0.000 0.000 0.291 73 V C 0.483 176.617 176.094 0.067 0.000 1.018 73 V CA 0.438 62.721 62.300 -0.029 0.000 0.842 73 V CB 1.334 33.124 31.823 -0.055 0.000 0.996 73 V HN 1.291 nan 8.190 nan 0.000 0.426 74 T N 1.135 115.720 114.554 0.051 0.000 2.807 74 T HA 0.576 4.926 4.350 -0.000 0.000 0.277 74 T C 1.138 175.911 174.700 0.121 0.000 1.006 74 T CA 0.093 62.263 62.100 0.117 0.000 1.006 74 T CB 1.831 70.684 68.868 -0.025 0.000 1.274 74 T HN 0.616 nan 8.240 nan 0.000 0.569 75 G N -1.450 107.395 108.800 0.075 0.000 2.920 75 G HA2 0.406 4.366 3.960 -0.000 0.000 0.208 75 G HA3 0.406 4.366 3.960 -0.000 0.000 0.208 75 G C 1.232 176.103 174.900 -0.048 0.000 1.159 75 G CA 0.155 45.283 45.100 0.047 0.000 0.784 75 G HN 1.896 nan 8.290 nan 0.000 0.535 76 G N -0.997 107.766 108.800 -0.062 0.000 2.168 76 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.257 76 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.257 76 G C 0.756 175.624 174.900 -0.053 0.000 0.997 76 G CA 0.576 45.640 45.100 -0.059 0.000 0.708 76 G HN 1.014 nan 8.290 nan 0.000 0.520 77 G N -0.221 108.544 108.800 -0.059 0.000 2.702 77 G HA2 0.824 4.784 3.960 -0.000 0.000 0.254 77 G HA3 0.824 4.784 3.960 -0.000 0.000 0.254 77 G C -1.514 173.377 174.900 -0.015 0.000 1.380 77 G CA -0.361 44.715 45.100 -0.040 0.000 1.042 77 G HN 0.317 nan 8.290 nan 0.000 0.557 78 P HA 0.404 nan 4.420 nan 0.000 0.307 78 P C 0.817 178.149 177.300 0.052 0.000 1.306 78 P CA 0.975 64.104 63.100 0.049 0.000 0.742 78 P CB 0.354 32.079 31.700 0.041 0.000 1.349 79 G N -1.238 107.636 108.800 0.124 0.000 2.569 79 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.259 79 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.259 79 G C 0.208 175.183 174.900 0.125 0.000 1.263 79 G CA 0.014 45.205 45.100 0.151 0.000 0.928 79 G HN 0.645 nan 8.290 nan 0.000 0.572 83 A N 1.328 123.952 122.820 -0.325 0.000 1.902 83 A HA -0.021 4.299 4.320 -0.000 0.000 0.217 83 A C 2.196 179.548 177.584 -0.387 0.000 1.181 83 A CA 1.758 53.401 52.037 -0.656 0.000 0.623 83 A CB -0.615 17.631 19.000 -1.256 0.000 0.818 83 A HN 0.151 nan 8.150 nan 0.000 0.443 84 V N 1.006 120.755 119.914 -0.273 0.000 2.307 84 V HA -0.246 3.874 4.120 -0.000 0.000 0.245 84 V C 2.307 178.288 176.094 -0.188 0.000 1.045 84 V CA 2.037 64.209 62.300 -0.213 0.000 1.024 84 V CB -0.953 30.786 31.823 -0.140 0.000 0.651 84 V HN 0.553 nan 8.190 nan 0.000 0.449 85 N N 0.089 118.717 118.700 -0.120 0.000 2.120 85 N HA -0.189 4.551 4.740 -0.000 0.000 0.188 85 N C 2.036 177.505 175.510 -0.070 0.000 1.024 85 N CA 1.519 54.542 53.050 -0.045 0.000 0.852 85 N CB -0.326 38.172 38.487 0.018 0.000 1.003 85 N HN 0.439 nan 8.380 nan 0.000 0.424 86 R N 0.526 120.890 120.500 -0.227 0.000 2.073 86 R HA -0.084 4.256 4.340 -0.000 0.000 0.234 86 R C 2.273 178.271 176.300 -0.504 0.000 1.134 86 R CA 1.640 57.452 56.100 -0.480 0.000 0.952 86 R CB -0.547 29.344 30.300 -0.682 0.000 0.850 86 R HN 0.192 nan 8.270 nan 0.000 0.433 87 G N -0.208 108.085 108.800 -0.845 0.000 2.440 87 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.218 87 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.218 87 G C 1.459 176.062 174.900 -0.494 0.000 1.154 87 G CA 0.846 45.201 45.100 -1.242 0.000 0.767 87 G HN 0.497 nan 8.290 nan 0.000 0.552 88 A N -0.083 122.577 122.820 -0.265 0.000 1.854 88 A HA 0.033 4.353 4.320 -0.000 0.000 0.214 88 A C 2.206 179.776 177.584 -0.024 0.000 1.192 88 A CA 1.613 53.588 52.037 -0.103 0.000 0.611 88 A CB -0.786 18.187 19.000 -0.044 0.000 0.832 88 A HN 0.409 nan 8.150 nan 0.000 0.442 89 Y N 1.237 121.475 120.300 -0.104 0.000 2.114 89 Y HA -0.251 4.299 4.550 -0.000 0.000 0.282 89 Y C 2.182 178.069 175.900 -0.023 0.000 1.165 89 Y CA 2.419 60.503 58.100 -0.026 0.000 1.148 89 Y CB -0.233 38.261 38.460 0.056 0.000 0.972 89 Y HN 0.487 nan 8.280 nan 0.000 0.504 90 E N -0.668 119.539 120.200 0.011 0.000 2.418 90 E HA -0.019 4.331 4.350 -0.000 0.000 0.197 90 E C 1.757 178.319 176.600 -0.064 0.000 1.026 90 E CA 0.513 56.894 56.400 -0.032 0.000 0.862 90 E CB -0.111 29.644 29.700 0.091 0.000 0.799 90 E HN 0.516 nan 8.360 nan 0.000 0.518 91 A N 0.461 123.234 122.820 -0.078 0.000 2.275 91 A HA 0.345 4.665 4.320 -0.000 0.000 0.212 91 A C 1.624 179.165 177.584 -0.072 0.000 1.201 91 A CA 0.591 52.595 52.037 -0.055 0.000 0.843 91 A CB -0.070 18.901 19.000 -0.047 0.000 0.873 91 A HN 0.287 nan 8.150 nan 0.000 0.492 92 G N -1.684 107.043 108.800 -0.122 0.000 2.141 92 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.242 92 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.242 92 G C 0.701 175.552 174.900 -0.081 0.000 0.982 92 G CA 0.274 45.300 45.100 -0.122 0.000 0.662 92 G HN 1.324 nan 8.290 nan 0.000 0.527 93 G N -1.133 107.633 108.800 -0.056 0.000 2.580 93 G HA2 0.588 4.548 3.960 -0.000 0.000 0.278 93 G HA3 0.588 4.548 3.960 -0.000 0.000 0.278 93 G C 0.142 175.055 174.900 0.022 0.000 1.212 93 G CA 0.019 45.113 45.100 -0.011 0.000 0.939 93 G HN 0.880 nan 8.290 nan 0.000 0.513 94 V N 0.577 120.521 119.914 0.049 0.000 2.432 94 V HA 0.377 4.497 4.120 -0.000 0.000 0.271 94 V C 0.551 176.711 176.094 0.110 0.000 1.046 94 V CA -0.154 62.203 62.300 0.095 0.000 0.945 94 V CB 1.031 32.912 31.823 0.096 0.000 0.992 94 V HN 0.625 nan 8.190 nan 0.000 0.471 95 S N 5.027 120.819 115.700 0.153 0.000 2.456 95 S HA 0.673 5.143 4.470 -0.000 0.000 0.316 95 S C -0.695 173.973 174.600 0.112 0.000 1.089 95 S CA -0.502 57.774 58.200 0.127 0.000 1.101 95 S CB 1.133 64.441 63.200 0.181 0.000 0.995 95 S HN 0.453 nan 8.310 nan 0.000 0.468 96 V N 3.942 123.893 119.914 0.061 0.000 2.581 96 V HA 0.826 4.946 4.120 -0.000 0.000 0.303 96 V C 0.684 176.766 176.094 -0.020 0.000 1.041 96 V CA -0.600 61.721 62.300 0.035 0.000 0.907 96 V CB 1.822 33.641 31.823 -0.007 0.000 0.994 96 V HN 0.953 nan 8.190 nan 0.000 0.442 97 G N 3.541 112.318 108.800 -0.038 0.000 2.666 97 G HA2 0.624 4.584 3.960 -0.000 0.000 0.303 97 G HA3 0.624 4.584 3.960 -0.000 0.000 0.303 97 G C -0.965 173.865 174.900 -0.117 0.000 1.412 97 G CA -0.576 44.479 45.100 -0.075 0.000 0.979 97 G HN 0.635 nan 8.290 nan 0.000 0.507 98 L N 3.345 124.455 121.223 -0.188 0.000 2.449 98 L HA 0.238 4.578 4.340 -0.000 0.000 0.255 98 L C -0.110 176.676 176.870 -0.140 0.000 1.167 98 L CA -0.837 53.863 54.840 -0.233 0.000 1.090 98 L CB -0.109 41.659 42.059 -0.485 0.000 1.385 98 L HN 0.418 nan 8.230 nan 0.000 0.411 99 N N 3.057 121.696 118.700 -0.102 0.000 2.452 99 N HA 0.263 5.003 4.740 -0.000 0.000 0.266 99 N C -0.001 175.469 175.510 -0.068 0.000 1.175 99 N CA -0.118 52.889 53.050 -0.072 0.000 0.945 99 N CB 1.935 40.380 38.487 -0.071 0.000 1.063 99 N HN 0.272 nan 8.380 nan 0.000 0.472 109 N N 1.625 120.273 118.700 -0.087 0.000 2.374 109 N HA 0.200 4.940 4.740 -0.000 0.000 0.241 109 N C -1.769 173.566 175.510 -0.292 0.000 1.262 109 N CA -0.846 52.133 53.050 -0.118 0.000 0.880 109 N CB 0.171 38.674 38.487 0.026 0.000 1.105 109 N HN 0.174 nan 8.380 nan 0.000 0.438 110 P HA 0.091 nan 4.420 nan 0.000 0.236 110 P C -1.144 175.495 177.300 -1.102 0.000 1.709 110 P CA 0.164 62.818 63.100 -0.743 0.000 0.942 110 P CB -0.547 30.742 31.700 -0.684 0.000 1.615 111 Y N -0.323 119.703 120.300 -0.458 0.000 2.578 111 Y HA 0.369 4.919 4.550 -0.000 0.000 0.317 111 Y C 0.529 176.066 175.900 -0.606 0.000 0.940 111 Y CA -0.607 56.972 58.100 -0.868 0.000 1.174 111 Y CB 0.811 39.010 38.460 -0.435 0.000 1.198 111 Y HN -0.033 nan 8.280 nan 0.000 0.597 112 Q N -0.272 119.295 119.800 -0.389 0.000 2.330 112 Q HA 0.313 4.653 4.340 -0.000 0.000 0.269 112 Q C 0.295 176.272 176.000 -0.038 0.000 1.022 112 Q CA -0.425 55.306 55.803 -0.121 0.000 0.796 112 Q CB 2.343 31.022 28.738 -0.098 0.000 1.271 112 Q HN 0.272 nan 8.270 nan 0.000 0.450 113 T N 0.002 114.599 114.554 0.072 0.000 2.851 113 T HA -0.015 4.335 4.350 -0.000 0.000 0.262 113 T C 0.141 174.671 174.700 -0.284 0.000 1.043 113 T CA 0.992 63.080 62.100 -0.021 0.000 1.140 113 T CB 0.063 68.959 68.868 0.047 0.000 0.872 113 T HN 0.439 nan 8.240 nan 0.000 0.446 114 H N 0.300 119.373 119.070 0.005 0.000 2.906 114 H HA 0.603 5.159 4.556 -0.000 0.000 0.324 114 H C -1.024 174.276 175.328 -0.045 0.000 0.973 114 H CA -0.794 55.241 56.048 -0.022 0.000 1.321 114 H CB 1.248 30.993 29.762 -0.027 0.000 1.535 114 H HN 0.186 nan 8.280 nan 0.000 0.518 115 A N 5.719 128.556 122.820 0.029 0.000 2.253 115 A HA 0.394 4.714 4.320 -0.000 0.000 0.316 115 A C -0.027 177.544 177.584 -0.022 0.000 1.327 115 A CA -0.659 51.367 52.037 -0.019 0.000 0.917 115 A CB 0.364 19.331 19.000 -0.055 0.000 1.162 115 A HN 0.542 nan 8.150 nan 0.000 0.535 116 L N 2.030 123.228 121.223 -0.043 0.000 2.326 116 L HA 0.340 4.680 4.340 -0.000 0.000 0.278 116 L C 0.310 177.133 176.870 -0.078 0.000 1.092 116 L CA -0.022 54.781 54.840 -0.061 0.000 0.810 116 L CB 1.478 43.483 42.059 -0.090 0.000 1.153 116 L HN 0.618 nan 8.230 nan 0.000 0.439 117 S N 4.130 119.784 115.700 -0.076 0.000 2.448 117 S HA 0.555 5.025 4.470 -0.000 0.000 0.320 117 S C -0.400 174.134 174.600 -0.110 0.000 1.071 117 S CA -0.520 57.628 58.200 -0.086 0.000 1.113 117 S CB 0.754 63.911 63.200 -0.071 0.000 0.972 117 S HN 0.212 nan 8.310 nan 0.000 0.465 118 L N 3.160 124.303 121.223 -0.132 0.000 2.346 118 L HA 0.571 4.911 4.340 -0.000 0.000 0.276 118 L C 1.254 177.988 176.870 -0.226 0.000 1.006 118 L CA -0.183 54.550 54.840 -0.177 0.000 0.817 118 L CB 1.346 43.294 42.059 -0.186 0.000 1.272 118 L HN 0.549 nan 8.230 nan 0.000 0.421 119 R N 1.714 122.006 120.500 -0.347 0.000 2.156 119 R HA 0.135 4.475 4.340 -0.000 0.000 0.207 119 R C -0.497 175.324 176.300 -0.799 0.000 1.040 119 R CA 0.559 56.306 56.100 -0.587 0.000 1.013 119 R CB 0.329 30.146 30.300 -0.805 0.000 0.931 119 R HN 0.528 nan 8.270 nan 0.000 0.465 120 Y N 0.366 120.435 120.300 -0.384 0.000 2.331 120 Y HA 0.152 4.702 4.550 -0.000 0.000 0.338 120 Y C 0.649 176.141 175.900 -0.681 0.000 0.992 120 Y CA -1.321 56.361 58.100 -0.697 0.000 1.121 120 Y CB 1.016 38.681 38.460 -1.325 0.000 1.184 120 Y HN -0.009 nan 8.280 nan 0.000 0.469 121 F N 0.293 120.102 119.950 -0.236 0.000 2.171 121 F HA -0.182 4.345 4.527 -0.000 0.000 0.300 121 F C 1.594 177.403 175.800 0.015 0.000 1.090 121 F CA 0.717 58.690 58.000 -0.044 0.000 1.293 121 F CB -1.204 37.855 39.000 0.098 0.000 1.013 121 F HN 0.425 nan 8.300 nan 0.000 0.486 122 F N 0.159 119.772 119.950 -0.563 0.000 2.293 122 F HA 0.062 4.589 4.527 -0.000 0.000 0.300 122 F C 1.886 177.647 175.800 -0.065 0.000 1.086 122 F CA 0.473 58.355 58.000 -0.196 0.000 1.375 122 F CB -1.685 37.121 39.000 -0.324 0.000 1.045 122 F HN -0.063 nan 8.300 nan 0.000 0.516 123 V N 1.195 120.807 119.914 -0.504 0.000 2.358 123 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 123 V C 2.810 178.792 176.094 -0.186 0.000 1.047 123 V CA 2.119 64.061 62.300 -0.596 0.000 1.035 123 V CB -0.755 30.463 31.823 -1.009 0.000 0.658 123 V HN 0.409 nan 8.190 nan 0.000 0.452 124 R N 0.484 120.912 120.500 -0.120 0.000 2.083 124 R HA -0.209 4.131 4.340 -0.000 0.000 0.237 124 R C 2.372 178.819 176.300 0.244 0.000 1.137 124 R CA 1.891 57.992 56.100 0.000 0.000 0.951 124 R CB -0.265 30.079 30.300 0.073 0.000 0.851 124 R HN 0.441 nan 8.270 nan 0.000 0.434 125 K N -0.173 120.462 120.400 0.392 0.000 2.044 125 K HA -0.160 4.160 4.320 -0.000 0.000 0.210 125 K C 2.047 178.920 176.600 0.454 0.000 1.049 125 K CA 1.893 58.489 56.287 0.515 0.000 0.927 125 K CB -0.225 32.537 32.500 0.437 0.000 0.713 125 K HN 0.089 nan 8.250 nan 0.000 0.443 126 V N 1.956 122.105 119.914 0.391 0.000 2.343 126 V HA -0.223 3.897 4.120 -0.000 0.000 0.247 126 V C 2.234 178.548 176.094 0.366 0.000 1.051 126 V CA 1.542 64.087 62.300 0.408 0.000 1.036 126 V CB -0.397 31.784 31.823 0.596 0.000 0.654 126 V HN 0.301 nan 8.190 nan 0.000 0.451 127 L N -1.514 119.882 121.223 0.289 0.000 2.191 127 L HA -0.159 4.181 4.340 -0.000 0.000 0.212 127 L C 2.332 179.303 176.870 0.169 0.000 1.103 127 L CA 1.568 56.537 54.840 0.216 0.000 0.769 127 L CB -0.558 41.526 42.059 0.043 0.000 0.908 127 L HN 0.288 nan 8.230 nan 0.000 0.438 128 F N -0.413 119.650 119.950 0.188 0.000 2.293 128 F HA -0.175 4.352 4.527 -0.000 0.000 0.300 128 F C 2.095 177.929 175.800 0.055 0.000 1.086 128 F CA 1.275 59.347 58.000 0.119 0.000 1.375 128 F CB 0.177 39.351 39.000 0.289 0.000 1.045 128 F HN -0.010 nan 8.300 nan 0.000 0.516 129 V N -4.155 115.959 119.914 0.334 0.000 3.635 129 V HA 0.191 4.311 4.120 -0.000 0.000 0.266 129 V C 2.097 178.240 176.094 0.081 0.000 1.316 129 V CA -0.001 62.414 62.300 0.191 0.000 1.060 129 V CB -0.162 31.870 31.823 0.348 0.000 0.820 129 V HN 0.031 nan 8.190 nan 0.000 0.447 130 R N 0.585 121.106 120.500 0.036 0.000 2.117 130 R HA -0.112 4.228 4.340 -0.000 0.000 0.243 130 R C 1.160 177.222 176.300 -0.398 0.000 1.143 130 R CA 2.341 58.287 56.100 -0.256 0.000 0.968 130 R CB -0.324 29.689 30.300 -0.479 0.000 0.863 130 R HN 0.759 nan 8.270 nan 0.000 0.444 131 Y N -1.347 119.076 120.300 0.206 0.000 2.696 131 Y HA 0.413 4.963 4.550 -0.000 0.000 0.260 131 Y C 0.320 176.287 175.900 0.112 0.000 1.165 131 Y CA -0.445 57.748 58.100 0.155 0.000 1.189 131 Y CB 0.440 38.944 38.460 0.074 0.000 1.180 131 Y HN -0.071 nan 8.280 nan 0.000 0.538 132 A N 0.383 123.302 122.820 0.166 0.000 2.450 132 A HA 0.344 4.664 4.320 -0.000 0.000 0.255 132 A C 0.824 178.450 177.584 0.069 0.000 1.096 132 A CA 0.016 52.009 52.037 -0.073 0.000 0.778 132 A CB 0.731 19.386 19.000 -0.576 0.000 1.031 132 A HN 0.284 nan 8.150 nan 0.000 0.494 133 V N 2.116 122.047 119.914 0.028 0.000 3.578 133 V HA 0.478 4.598 4.120 -0.000 0.000 0.290 133 V C 0.935 177.121 176.094 0.153 0.000 1.376 133 V CA 1.401 63.786 62.300 0.142 0.000 1.083 133 V CB -0.141 31.786 31.823 0.175 0.000 0.911 133 V HN 1.404 nan 8.190 nan 0.000 0.433 134 G N -1.037 107.766 108.800 0.004 0.000 2.368 134 G HA2 0.426 4.386 3.960 -0.000 0.000 0.293 134 G HA3 0.426 4.386 3.960 -0.000 0.000 0.293 134 G C -1.974 172.937 174.900 0.019 0.000 1.467 134 G CA -0.478 44.715 45.100 0.156 0.000 0.804 134 G HN -0.066 nan 8.290 nan 0.000 0.535 135 F N 0.793 120.823 119.950 0.134 0.000 2.607 135 F HA 0.563 5.090 4.527 -0.000 0.000 0.322 135 F C -0.559 175.274 175.800 0.054 0.000 1.176 135 F CA -0.837 57.158 58.000 -0.008 0.000 0.977 135 F CB 2.201 41.254 39.000 0.088 0.000 1.242 135 F HN 0.406 nan 8.300 nan 0.000 0.465 136 V N 5.716 125.773 119.914 0.238 0.000 2.459 136 V HA 0.442 4.562 4.120 -0.000 0.000 0.295 136 V C -0.828 175.188 176.094 -0.131 0.000 1.029 136 V CA -0.714 61.666 62.300 0.133 0.000 0.874 136 V CB 1.645 33.491 31.823 0.039 0.000 0.985 136 V HN 0.504 nan 8.190 nan 0.000 0.438 137 F N 4.623 124.694 119.950 0.201 0.000 2.467 137 F HA 0.726 5.253 4.527 -0.000 0.000 0.336 137 F C -0.077 175.931 175.800 0.347 0.000 1.123 137 F CA -0.495 57.631 58.000 0.210 0.000 0.964 137 F CB 1.608 40.578 39.000 -0.051 0.000 1.136 137 F HN 0.238 nan 8.300 nan 0.000 0.447 138 L N 3.656 125.209 121.223 0.550 0.000 2.304 138 L HA 0.618 4.958 4.340 -0.000 0.000 0.268 138 L C -2.362 174.732 176.870 0.374 0.000 1.010 138 L CA -2.254 52.860 54.840 0.457 0.000 0.813 138 L CB 1.314 43.513 42.059 0.234 0.000 1.315 138 L HN 0.335 nan 8.230 nan 0.000 0.445 139 P HA 0.104 nan 4.420 nan 0.000 0.258 139 P C -0.461 176.677 177.300 -0.270 0.000 1.172 139 P CA 0.407 63.062 63.100 -0.743 0.000 0.762 139 P CB 0.353 31.338 31.700 -1.192 0.000 0.764 140 G N 1.636 110.319 108.800 -0.196 0.000 2.706 140 G HA2 0.621 4.581 3.960 -0.000 0.000 0.307 140 G HA3 0.621 4.581 3.960 -0.000 0.000 0.307 140 G C -0.385 174.496 174.900 -0.032 0.000 1.307 140 G CA -0.151 44.870 45.100 -0.131 0.000 0.790 140 G HN 0.538 nan 8.290 nan 0.000 0.503 141 G N -1.286 107.486 108.800 -0.047 0.000 3.410 141 G HA2 0.442 4.402 3.960 -0.000 0.000 0.189 141 G HA3 0.442 4.402 3.960 -0.000 0.000 0.189 141 G C 0.827 175.817 174.900 0.150 0.000 1.404 141 G CA -0.240 44.843 45.100 -0.028 0.000 0.898 141 G HN 0.404 nan 8.290 nan 0.000 0.650 142 F N 1.159 121.090 119.950 -0.033 0.000 2.113 142 F HA -0.027 4.500 4.527 -0.000 0.000 0.297 142 F C 3.023 178.795 175.800 -0.046 0.000 1.103 142 F CA 0.650 58.625 58.000 -0.042 0.000 1.248 142 F CB -0.148 38.828 39.000 -0.040 0.000 0.999 142 F HN 0.413 nan 8.300 nan 0.000 0.475 143 G N -0.197 108.728 108.800 0.208 0.000 2.440 143 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.218 143 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.218 143 G C 1.568 176.333 174.900 -0.225 0.000 1.154 143 G CA 1.560 46.734 45.100 0.122 0.000 0.767 143 G HN 0.241 nan 8.290 nan 0.000 0.552 144 T N 0.783 115.308 114.554 -0.048 0.000 2.777 144 T HA -0.063 4.287 4.350 -0.000 0.000 0.266 144 T C 2.230 176.869 174.700 -0.101 0.000 1.040 144 T CA 1.067 63.096 62.100 -0.118 0.000 1.141 144 T CB -0.165 68.878 68.868 0.291 0.000 0.868 144 T HN 0.135 nan 8.240 nan 0.000 0.444 145 L N 1.774 122.995 121.223 -0.003 0.000 2.056 145 L HA -0.026 4.314 4.340 -0.000 0.000 0.207 145 L C 2.086 178.869 176.870 -0.144 0.000 1.078 145 L CA 1.857 56.682 54.840 -0.024 0.000 0.749 145 L CB -0.775 41.305 42.059 0.036 0.000 0.901 145 L HN 0.128 nan 8.230 nan 0.000 0.433 146 D N -0.564 119.751 120.400 -0.142 0.000 2.103 146 D HA -0.304 4.336 4.640 -0.000 0.000 0.190 146 D C 2.082 178.259 176.300 -0.204 0.000 0.997 146 D CA 1.763 55.674 54.000 -0.147 0.000 0.833 146 D CB -0.108 40.631 40.800 -0.103 0.000 0.961 146 D HN 0.437 nan 8.370 nan 0.000 0.447 147 E N -0.527 119.460 120.200 -0.355 0.000 2.077 147 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 147 E C 2.097 178.478 176.600 -0.365 0.000 0.989 147 E CA 0.879 57.071 56.400 -0.346 0.000 0.800 147 E CB -0.716 28.577 29.700 -0.679 0.000 0.746 147 E HN 0.376 nan 8.360 nan 0.000 0.452 148 L N 0.150 120.991 121.223 -0.636 0.000 2.046 148 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 148 L C 2.175 178.713 176.870 -0.553 0.000 1.077 148 L CA 2.135 56.302 54.840 -1.121 0.000 0.747 148 L CB -0.941 40.367 42.059 -1.252 0.000 0.896 148 L HN 0.051 nan 8.230 nan 0.000 0.432 149 S N -0.513 114.985 115.700 -0.336 0.000 2.359 149 S HA -0.259 4.211 4.470 -0.000 0.000 0.224 149 S C 1.919 176.441 174.600 -0.130 0.000 1.035 149 S CA 1.675 59.764 58.200 -0.185 0.000 1.018 149 S CB -0.381 62.750 63.200 -0.115 0.000 0.876 149 S HN 0.594 nan 8.310 nan 0.000 0.448 150 E N 0.410 120.546 120.200 -0.108 0.000 2.106 150 E HA -0.102 4.248 4.350 -0.000 0.000 0.192 150 E C 1.987 178.574 176.600 -0.021 0.000 0.984 150 E CA 0.882 57.265 56.400 -0.028 0.000 0.806 150 E CB 0.010 29.731 29.700 0.035 0.000 0.750 150 E HN 0.258 nan 8.360 nan 0.000 0.458 151 V N 1.316 121.189 119.914 -0.068 0.000 2.295 151 V HA -0.281 3.838 4.120 -0.000 0.000 0.246 151 V C 2.370 178.422 176.094 -0.069 0.000 1.049 151 V CA 1.485 63.778 62.300 -0.012 0.000 1.024 151 V CB -0.431 31.362 31.823 -0.050 0.000 0.648 151 V HN 0.328 nan 8.190 nan 0.000 0.447 152 L N -0.629 120.518 121.223 -0.126 0.000 2.012 152 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 152 L C 2.504 179.332 176.870 -0.071 0.000 1.073 152 L CA 1.258 56.041 54.840 -0.095 0.000 0.748 152 L CB -0.854 41.151 42.059 -0.090 0.000 0.891 152 L HN 0.183 nan 8.230 nan 0.000 0.431 153 V N -0.209 119.671 119.914 -0.056 0.000 2.255 153 V HA -0.305 3.815 4.120 -0.000 0.000 0.247 153 V C 2.489 178.560 176.094 -0.038 0.000 1.051 153 V CA 1.603 63.880 62.300 -0.038 0.000 1.018 153 V CB -0.416 31.394 31.823 -0.021 0.000 0.641 153 V HN 0.239 nan 8.190 nan 0.000 0.445 154 L N -0.839 120.370 121.223 -0.024 0.000 2.013 154 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 154 L C 2.203 179.030 176.870 -0.071 0.000 1.073 154 L CA 1.919 56.748 54.840 -0.018 0.000 0.753 154 L CB -0.831 41.250 42.059 0.037 0.000 0.890 154 L HN 0.243 nan 8.230 nan 0.000 0.432 155 L N -1.643 119.505 121.223 -0.125 0.000 2.044 155 L HA -0.199 4.141 4.340 -0.000 0.000 0.205 155 L C 2.551 179.346 176.870 -0.126 0.000 1.075 155 L CA 1.181 55.907 54.840 -0.190 0.000 0.747 155 L CB -0.601 41.283 42.059 -0.291 0.000 0.903 155 L HN 0.393 nan 8.230 nan 0.000 0.435 156 Q N 0.283 120.023 119.800 -0.099 0.000 2.112 156 Q HA -0.251 4.089 4.340 -0.000 0.000 0.206 156 Q C 1.698 177.658 176.000 -0.066 0.000 0.987 156 Q CA 2.444 58.201 55.803 -0.078 0.000 0.858 156 Q CB -0.056 28.645 28.738 -0.062 0.000 0.905 156 Q HN 0.577 nan 8.270 nan 0.000 0.420 157 T N -3.316 111.203 114.554 -0.057 0.000 3.122 157 T HA 0.185 4.535 4.350 -0.000 0.000 0.250 157 T C -0.301 174.372 174.700 -0.045 0.000 1.067 157 T CA 0.329 62.402 62.100 -0.046 0.000 0.966 157 T CB 0.099 68.947 68.868 -0.034 0.000 1.002 157 T HN 0.454 nan 8.240 nan 0.000 0.542 158 E N 0.761 120.926 120.200 -0.058 0.000 2.389 158 E HA -0.175 4.175 4.350 -0.000 0.000 0.243 158 E C 0.480 177.056 176.600 -0.039 0.000 1.154 158 E CA 0.089 56.456 56.400 -0.055 0.000 0.723 158 E CB -0.668 29.006 29.700 -0.042 0.000 1.261 158 E HN 0.340 nan 8.360 nan 0.000 0.390 159 K N -0.202 120.176 120.400 -0.036 0.000 2.459 159 K HA 0.168 4.488 4.320 -0.000 0.000 0.193 159 K C 0.587 177.177 176.600 -0.018 0.000 1.030 159 K CA 0.357 56.632 56.287 -0.019 0.000 1.026 159 K CB 0.898 33.395 32.500 -0.004 0.000 0.809 159 K HN 0.215 nan 8.250 nan 0.000 0.504 160 V N 1.130 121.019 119.914 -0.042 0.000 3.188 160 V HA 0.176 4.296 4.120 -0.000 0.000 0.305 160 V C -1.037 175.003 176.094 -0.090 0.000 1.232 160 V CA -1.207 61.050 62.300 -0.071 0.000 1.043 160 V CB 1.937 33.716 31.823 -0.075 0.000 1.068 160 V HN 0.481 nan 8.190 nan 0.000 0.439 161 H N 3.798 122.919 119.070 0.085 0.000 2.948 161 H HA 0.285 4.841 4.556 -0.000 0.000 0.351 161 H C -0.375 174.984 175.328 0.052 0.000 1.079 161 H CA -0.396 55.698 56.048 0.077 0.000 1.407 161 H CB 0.275 30.107 29.762 0.117 0.000 1.373 161 H HN 0.469 nan 8.280 nan 0.000 0.605 162 R N 2.122 122.688 120.500 0.110 0.000 2.594 162 R HA 0.212 4.552 4.340 -0.000 0.000 0.272 162 R C -0.328 176.057 176.300 0.142 0.000 1.074 162 R CA -0.139 55.918 56.100 -0.073 0.000 1.105 162 R CB -0.012 30.258 30.300 -0.051 0.000 1.008 162 R HN 0.678 nan 8.270 nan 0.000 0.472 163 F N -1.214 118.826 119.950 0.149 0.000 2.668 163 F HA 0.562 5.089 4.527 -0.000 0.000 0.309 163 F C -2.873 172.985 175.800 0.095 0.000 1.117 163 F CA -3.326 54.778 58.000 0.172 0.000 0.951 163 F CB 0.453 39.606 39.000 0.256 0.000 1.323 163 F HN 0.257 nan 8.300 nan 0.000 0.451 164 P HA 0.443 nan 4.420 nan 0.000 0.275 164 P C -1.150 176.236 177.300 0.143 0.000 1.228 164 P CA -0.446 62.678 63.100 0.041 0.000 0.786 164 P CB 1.538 33.221 31.700 -0.027 0.000 0.927 165 V N 3.456 123.279 119.914 -0.152 0.000 2.483 165 V HA 0.435 4.555 4.120 -0.000 0.000 0.297 165 V C -0.712 175.297 176.094 -0.141 0.000 1.027 165 V CA -0.309 62.055 62.300 0.106 0.000 0.855 165 V CB 0.814 32.760 31.823 0.204 0.000 0.995 165 V HN 0.346 nan 8.190 nan 0.000 0.424 166 F N 4.764 124.851 119.950 0.228 0.000 2.508 166 F HA 0.689 5.216 4.527 -0.000 0.000 0.325 166 F C -0.104 175.741 175.800 0.076 0.000 1.090 166 F CA -0.906 57.177 58.000 0.138 0.000 0.945 166 F CB 1.672 40.734 39.000 0.103 0.000 1.156 166 F HN 0.154 nan 8.300 nan 0.000 0.463 167 L N 4.408 125.692 121.223 0.102 0.000 2.298 167 L HA 0.490 4.830 4.340 -0.000 0.000 0.284 167 L C -0.757 176.129 176.870 0.028 0.000 1.013 167 L CA -0.503 54.159 54.840 -0.298 0.000 0.824 167 L CB 1.517 42.978 42.059 -0.995 0.000 1.221 167 L HN 0.529 nan 8.230 nan 0.000 0.418 168 L N 3.977 125.350 121.223 0.250 0.000 2.292 168 L HA 0.381 4.721 4.340 -0.000 0.000 0.284 168 L C -0.356 176.813 176.870 0.499 0.000 1.065 168 L CA 0.043 55.077 54.840 0.324 0.000 0.806 168 L CB 0.938 43.147 42.059 0.250 0.000 1.175 168 L HN 0.677 nan 8.230 nan 0.000 0.431 169 D N 2.200 122.831 120.400 0.386 0.000 3.943 169 D HA -0.123 4.517 4.640 -0.000 0.000 0.229 169 D C 0.992 177.565 176.300 0.455 0.000 1.096 169 D CA 0.174 54.392 54.000 0.363 0.000 1.008 169 D CB 0.086 41.060 40.800 0.291 0.000 0.746 169 D HN 0.639 nan 8.370 nan 0.000 0.348 170 R N 1.128 121.826 120.500 0.330 0.000 2.096 170 R HA -0.117 4.223 4.340 -0.000 0.000 0.240 170 R C 2.388 178.848 176.300 0.266 0.000 1.139 170 R CA 1.923 58.204 56.100 0.301 0.000 0.952 170 R CB -0.291 30.134 30.300 0.208 0.000 0.854 170 R HN 0.427 nan 8.270 nan 0.000 0.436 171 G N -0.296 108.628 108.800 0.206 0.000 2.422 171 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.218 171 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.218 171 G C 1.244 176.222 174.900 0.131 0.000 1.146 171 G CA 0.661 45.848 45.100 0.145 0.000 0.769 171 G HN 0.354 nan 8.290 nan 0.000 0.547 172 Y N -0.267 120.055 120.300 0.036 0.000 2.184 172 Y HA -0.058 4.492 4.550 -0.000 0.000 0.290 172 Y C 2.417 178.211 175.900 -0.176 0.000 1.129 172 Y CA 1.447 59.486 58.100 -0.102 0.000 1.144 172 Y CB -0.075 38.274 38.460 -0.185 0.000 0.995 172 Y HN 0.269 nan 8.280 nan 0.000 0.513 173 W N 0.661 122.128 121.300 0.278 0.000 2.678 173 W HA -0.000 4.660 4.660 -0.000 0.000 0.256 173 W C 2.203 178.766 176.519 0.074 0.000 1.280 173 W CA 0.917 58.360 57.345 0.163 0.000 1.345 173 W CB -0.391 29.156 29.460 0.145 0.000 1.118 173 W HN 0.142 nan 8.180 nan 0.000 0.629 174 E N 0.758 121.105 120.200 0.245 0.000 2.241 174 E HA -0.317 4.033 4.350 -0.000 0.000 0.244 174 E C 2.377 179.059 176.600 0.136 0.000 1.070 174 E CA 2.948 59.447 56.400 0.165 0.000 0.998 174 E CB -1.181 28.576 29.700 0.095 0.000 0.879 174 E HN 0.146 nan 8.360 nan 0.000 0.501 175 G N 0.757 109.593 108.800 0.061 0.000 2.513 175 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.219 175 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.219 175 G C 1.730 176.702 174.900 0.121 0.000 1.160 175 G CA 1.126 46.255 45.100 0.049 0.000 0.767 175 G HN 0.342 nan 8.290 nan 0.000 0.571 176 L N 0.217 121.520 121.223 0.134 0.000 2.027 176 L HA -0.064 4.276 4.340 -0.000 0.000 0.206 176 L C 3.018 180.047 176.870 0.264 0.000 1.074 176 L CA 1.123 56.089 54.840 0.209 0.000 0.745 176 L CB -0.334 41.859 42.059 0.224 0.000 0.898 176 L HN 0.162 nan 8.230 nan 0.000 0.433 177 V N 0.158 120.212 119.914 0.233 0.000 2.332 177 V HA -0.317 3.803 4.120 -0.000 0.000 0.248 177 V C 2.655 178.899 176.094 0.250 0.000 1.055 177 V CA 1.881 64.325 62.300 0.240 0.000 1.038 177 V CB -0.614 31.369 31.823 0.267 0.000 0.651 177 V HN 0.463 nan 8.190 nan 0.000 0.450 178 R N -1.843 118.794 120.500 0.228 0.000 2.075 178 R HA -0.207 4.133 4.340 -0.000 0.000 0.232 178 R C 2.113 178.573 176.300 0.267 0.000 1.126 178 R CA 1.934 58.159 56.100 0.209 0.000 0.963 178 R CB -0.398 30.002 30.300 0.166 0.000 0.858 178 R HN 0.646 nan 8.270 nan 0.000 0.435 179 W N 1.486 122.844 121.300 0.096 0.000 2.363 179 W HA -0.133 4.527 4.660 -0.000 0.000 0.296 179 W C 1.460 178.104 176.519 0.209 0.000 1.212 179 W CA 1.280 58.693 57.345 0.113 0.000 1.260 179 W CB -0.214 29.271 29.460 0.042 0.000 1.131 179 W HN -0.008 nan 8.180 nan 0.000 0.530 180 L N 0.182 121.539 121.223 0.223 0.000 2.141 180 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 180 L C 2.660 179.541 176.870 0.019 0.000 1.094 180 L CA 1.216 56.095 54.840 0.064 0.000 0.763 180 L CB -1.372 40.799 42.059 0.186 0.000 0.908 180 L HN 0.041 nan 8.230 nan 0.000 0.437 181 A N 0.077 122.953 122.820 0.094 0.000 1.933 181 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 181 A C 2.170 179.765 177.584 0.018 0.000 1.175 181 A CA 1.405 53.476 52.037 0.057 0.000 0.628 181 A CB -0.750 18.308 19.000 0.096 0.000 0.814 181 A HN 0.425 nan 8.150 nan 0.000 0.444 182 F N 0.855 120.733 119.950 -0.121 0.000 2.102 182 F HA -0.153 4.374 4.527 -0.000 0.000 0.298 182 F C 1.839 177.481 175.800 -0.263 0.000 1.105 182 F CA 1.778 59.674 58.000 -0.174 0.000 1.239 182 F CB -0.332 38.549 39.000 -0.199 0.000 0.991 182 F HN 0.135 nan 8.300 nan 0.000 0.474 183 L N 0.258 121.232 121.223 -0.416 0.000 2.079 183 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 183 L C 2.756 179.394 176.870 -0.386 0.000 1.081 183 L CA 1.707 56.231 54.840 -0.526 0.000 0.752 183 L CB -0.800 40.980 42.059 -0.466 0.000 0.896 183 L HN 0.205 nan 8.230 nan 0.000 0.433 184 R N 0.152 120.496 120.500 -0.260 0.000 2.090 184 R HA -0.144 4.196 4.340 -0.000 0.000 0.228 184 R C 1.725 177.896 176.300 -0.216 0.000 1.110 184 R CA 1.417 57.403 56.100 -0.191 0.000 0.973 184 R CB -0.040 30.189 30.300 -0.118 0.000 0.869 184 R HN 0.326 nan 8.270 nan 0.000 0.440 185 D N 0.533 120.777 120.400 -0.260 0.000 2.144 185 D HA -0.155 4.485 4.640 -0.000 0.000 0.199 185 D C 1.801 177.916 176.300 -0.307 0.000 0.984 185 D CA 0.981 54.835 54.000 -0.243 0.000 0.834 185 D CB -0.093 40.575 40.800 -0.220 0.000 0.955 185 D HN 0.217 nan 8.370 nan 0.000 0.465 186 Q N 0.223 119.731 119.800 -0.486 0.000 2.436 186 Q HA -0.017 4.323 4.340 -0.000 0.000 0.209 186 Q C 0.388 176.225 176.000 -0.271 0.000 0.965 186 Q CA 0.435 55.975 55.803 -0.437 0.000 0.910 186 Q CB 0.235 28.588 28.738 -0.641 0.000 0.980 186 Q HN 0.403 nan 8.270 nan 0.000 0.491 187 K N -2.194 118.063 120.400 -0.238 0.000 3.379 187 K HA -0.204 4.116 4.320 -0.000 0.000 0.300 187 K C 0.760 177.267 176.600 -0.154 0.000 1.302 187 K CA 0.461 56.649 56.287 -0.166 0.000 0.877 187 K CB -1.803 30.620 32.500 -0.128 0.000 1.343 187 K HN 0.243 nan 8.250 nan 0.000 0.488 188 A N 0.663 123.369 122.820 -0.190 0.000 2.016 188 A HA 0.147 4.467 4.320 -0.000 0.000 0.217 188 A C 1.017 178.525 177.584 -0.127 0.000 1.162 188 A CA 1.230 53.175 52.037 -0.155 0.000 0.662 188 A CB 0.197 19.085 19.000 -0.186 0.000 0.812 188 A HN 0.425 nan 8.150 nan 0.000 0.450 189 V N -3.975 115.857 119.914 -0.136 0.000 2.960 189 V HA 0.839 4.959 4.120 -0.000 0.000 0.315 189 V C 0.361 176.397 176.094 -0.097 0.000 1.087 189 V CA -0.513 61.724 62.300 -0.105 0.000 0.982 189 V CB 0.942 32.706 31.823 -0.097 0.000 1.039 189 V HN 0.447 nan 8.190 nan 0.000 0.437 190 G N 1.788 110.539 108.800 -0.082 0.000 2.594 190 G HA2 0.433 4.393 3.960 -0.000 0.000 0.243 190 G HA3 0.433 4.393 3.960 -0.000 0.000 0.243 190 G C -1.497 173.354 174.900 -0.082 0.000 1.229 190 G CA -0.607 44.446 45.100 -0.078 0.000 0.843 190 G HN 0.726 nan 8.290 nan 0.000 0.578 191 P HA -0.157 nan 4.420 nan 0.000 0.218 191 P C 1.106 178.356 177.300 -0.084 0.000 1.154 191 P CA 1.813 64.867 63.100 -0.076 0.000 0.872 191 P CB 0.225 31.886 31.700 -0.066 0.000 0.790 192 E N -2.138 118.010 120.200 -0.087 0.000 2.736 192 E HA 0.106 4.456 4.350 -0.000 0.000 0.208 192 E C 0.075 176.603 176.600 -0.120 0.000 0.996 192 E CA -0.172 56.165 56.400 -0.105 0.000 1.104 192 E CB -0.270 29.373 29.700 -0.094 0.000 1.111 192 E HN 0.102 nan 8.360 nan 0.000 0.455 193 D N 0.997 121.332 120.400 -0.109 0.000 2.277 193 D HA 0.013 4.653 4.640 -0.000 0.000 0.208 193 D C 1.739 177.963 176.300 -0.126 0.000 0.962 193 D CA 0.537 54.477 54.000 -0.100 0.000 0.865 193 D CB 0.284 41.041 40.800 -0.071 0.000 0.939 193 D HN 0.337 nan 8.370 nan 0.000 0.510 194 L N 0.322 121.442 121.223 -0.171 0.000 2.552 194 L HA 0.004 4.344 4.340 -0.000 0.000 0.227 194 L C 1.614 178.084 176.870 -0.667 0.000 1.146 194 L CA 0.488 55.129 54.840 -0.331 0.000 0.858 194 L CB -0.170 41.765 42.059 -0.206 0.000 0.969 194 L HN -0.101 nan 8.230 nan 0.000 0.451 195 Q N -0.539 119.022 119.800 -0.399 0.000 2.403 195 Q HA -0.000 4.340 4.340 -0.000 0.000 0.203 195 Q C 1.633 177.429 176.000 -0.339 0.000 0.932 195 Q CA 0.004 55.587 55.803 -0.367 0.000 0.945 195 Q CB 0.387 28.992 28.738 -0.220 0.000 1.045 195 Q HN 0.316 nan 8.270 nan 0.000 0.511 196 L N -0.002 121.027 121.223 -0.324 0.000 2.313 196 L HA 0.054 4.394 4.340 -0.000 0.000 0.214 196 L C 0.448 177.235 176.870 -0.138 0.000 1.119 196 L CA 1.172 55.900 54.840 -0.188 0.000 0.809 196 L CB -0.445 41.560 42.059 -0.090 0.000 0.933 196 L HN 0.123 nan 8.230 nan 0.000 0.449 197 F N -2.037 117.811 119.950 -0.170 0.000 2.579 197 F HA 0.714 5.241 4.527 -0.000 0.000 0.324 197 F C 0.055 175.746 175.800 -0.183 0.000 1.058 197 F CA -1.526 56.355 58.000 -0.198 0.000 0.944 197 F CB 1.016 39.894 39.000 -0.204 0.000 1.245 197 F HN -0.348 nan 8.300 nan 0.000 0.477 198 R N 1.900 122.413 120.500 0.022 0.000 2.740 198 R HA 0.707 5.047 4.340 -0.000 0.000 0.282 198 R C -1.772 174.644 176.300 0.193 0.000 0.969 198 R CA -0.953 55.154 56.100 0.011 0.000 0.918 198 R CB 2.083 32.311 30.300 -0.119 0.000 1.175 198 R HN 0.893 nan 8.270 nan 0.000 0.464 199 L N 1.725 123.063 121.223 0.192 0.000 2.307 199 L HA 0.539 4.879 4.340 -0.000 0.000 0.284 199 L C -0.296 176.694 176.870 0.200 0.000 1.023 199 L CA -0.215 54.747 54.840 0.203 0.000 0.810 199 L CB 2.139 44.326 42.059 0.213 0.000 1.231 199 L HN 0.676 nan 8.230 nan 0.000 0.423 200 T N 0.010 114.690 114.554 0.211 0.000 2.853 200 T HA 0.259 4.609 4.350 -0.000 0.000 0.311 200 T C -0.620 174.185 174.700 0.175 0.000 1.307 200 T CA -0.519 61.691 62.100 0.184 0.000 1.019 200 T CB 1.605 70.583 68.868 0.183 0.000 1.264 200 T HN 0.584 nan 8.240 nan 0.000 0.497 201 D N 0.994 121.479 120.400 0.141 0.000 2.433 201 D HA 0.201 4.841 4.640 -0.000 0.000 0.211 201 D C -0.310 176.050 176.300 0.100 0.000 1.114 201 D CA 0.178 54.257 54.000 0.132 0.000 0.837 201 D CB 0.733 41.604 40.800 0.119 0.000 0.984 201 D HN 0.430 nan 8.370 nan 0.000 0.505 202 E N 0.679 120.929 120.200 0.082 0.000 2.165 202 E HA 0.230 4.580 4.350 -0.000 0.000 0.266 202 E C -1.924 174.688 176.600 0.021 0.000 0.889 202 E CA -1.956 54.476 56.400 0.053 0.000 0.756 202 E CB 2.403 32.132 29.700 0.048 0.000 1.131 202 E HN -0.149 nan 8.360 nan 0.000 0.411 203 P HA -0.135 nan 4.420 nan 0.000 0.221 203 P C 1.133 178.401 177.300 -0.054 0.000 1.145 203 P CA 0.919 64.001 63.100 -0.030 0.000 0.795 203 P CB 0.549 32.245 31.700 -0.007 0.000 0.775 204 E N 0.150 120.340 120.200 -0.018 0.000 2.152 204 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 204 E C 1.534 178.120 176.600 -0.024 0.000 0.983 204 E CA 0.877 57.270 56.400 -0.013 0.000 0.818 204 E CB -0.028 29.680 29.700 0.012 0.000 0.758 204 E HN 0.364 nan 8.360 nan 0.000 0.467 205 E N -0.007 120.182 120.200 -0.018 0.000 2.204 205 E HA -0.116 4.234 4.350 -0.000 0.000 0.194 205 E C 2.158 178.708 176.600 -0.083 0.000 0.989 205 E CA 0.801 57.200 56.400 -0.002 0.000 0.824 205 E CB 0.223 29.951 29.700 0.047 0.000 0.756 205 E HN 0.126 nan 8.360 nan 0.000 0.477 206 V N 1.006 120.783 119.914 -0.229 0.000 2.323 206 V HA -0.201 3.919 4.120 -0.000 0.000 0.244 206 V C 2.351 178.178 176.094 -0.444 0.000 1.041 206 V CA 1.204 63.132 62.300 -0.621 0.000 1.025 206 V CB -0.279 31.147 31.823 -0.662 0.000 0.656 206 V HN 0.115 nan 8.190 nan 0.000 0.451 207 V N -0.241 119.533 119.914 -0.234 0.000 2.343 207 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 207 V C 2.511 178.603 176.094 -0.004 0.000 1.051 207 V CA 1.870 64.102 62.300 -0.113 0.000 1.036 207 V CB -0.788 31.024 31.823 -0.018 0.000 0.654 207 V HN 0.571 nan 8.190 nan 0.000 0.451 208 Q N 0.042 119.844 119.800 0.002 0.000 2.030 208 Q HA -0.226 4.114 4.340 -0.000 0.000 0.204 208 Q C 2.522 178.571 176.000 0.082 0.000 0.986 208 Q CA 1.931 57.766 55.803 0.053 0.000 0.843 208 Q CB -0.512 28.255 28.738 0.047 0.000 0.904 208 Q HN 0.657 nan 8.270 nan 0.000 0.420 209 A N 1.438 124.306 122.820 0.080 0.000 1.873 209 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 209 A C 2.178 179.880 177.584 0.196 0.000 1.193 209 A CA 1.489 53.634 52.037 0.180 0.000 0.629 209 A CB -0.941 18.277 19.000 0.363 0.000 0.826 209 A HN 0.301 nan 8.150 nan 0.000 0.447 210 L N -1.038 120.263 121.223 0.129 0.000 2.046 210 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 210 L C 2.597 179.652 176.870 0.308 0.000 1.077 210 L CA 1.946 56.874 54.840 0.146 0.000 0.747 210 L CB -0.552 41.376 42.059 -0.218 0.000 0.896 210 L HN 0.384 nan 8.230 nan 0.000 0.432 211 K N 0.381 120.967 120.400 0.311 0.000 2.097 211 K HA -0.107 4.213 4.320 -0.000 0.000 0.206 211 K C 1.911 178.615 176.600 0.173 0.000 1.049 211 K CA 1.279 57.732 56.287 0.277 0.000 0.933 211 K CB -0.261 32.354 32.500 0.192 0.000 0.717 211 K HN 0.264 nan 8.250 nan 0.000 0.442 212 A N 1.465 124.375 122.820 0.150 0.000 2.255 212 A HA -0.060 4.260 4.320 -0.000 0.000 0.206 212 A C -0.004 177.651 177.584 0.117 0.000 1.193 212 A CA 0.691 52.797 52.037 0.115 0.000 0.794 212 A CB -0.265 18.798 19.000 0.105 0.000 0.794 212 A HN 0.295 nan 8.150 nan 0.000 0.481 213 E N 0.000 120.288 120.200 0.146 0.000 2.725 213 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 213 E CA 0.000 56.481 56.400 0.136 0.000 0.976 213 E CB 0.000 29.796 29.700 0.160 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440