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 1os7_1_D DATA FIRST_RESID 3 DATA SEQUENCE ERLSITPLGP YIGAQISGAD LTRPLSDNQF EQLYHAVLRH QVVFLRDQAI DATA SEQUENCE TPQQQRALAQ RFGELHIHPV YPHAEGVDEI IVLDTHNDNP PDNDNWHTDV DATA SEQUENCE TFIETPPAGA ILAAKELPST GGDTLWTSGI AAYEALSVPF RQLLSGLRAE DATA SEQUENCE HDFRKSFPEY KYRKTEEEHQ RWREAVAKNP PLLHPVVRTH PVSGKQALFV DATA SEQUENCE NEGFTTRIVD VSEKESEALL SFLFAHITKP EFQVRWRWQP NDIAIWDNRV DATA SEQUENCE TQHYANADYL PQRRIMHRAT ILGDKPFYRA 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 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.615 176.600 0.025 0.000 1.382 3 E CA 0.000 56.413 56.400 0.022 0.000 0.976 3 E CB 0.000 29.713 29.700 0.022 0.000 0.812 4 R N 4.802 125.316 120.500 0.024 0.000 2.590 4 R HA 0.228 4.570 4.340 0.003 0.000 0.274 4 R C -0.032 176.283 176.300 0.025 0.000 1.061 4 R CA -0.052 56.064 56.100 0.026 0.000 1.081 4 R CB 0.488 30.803 30.300 0.024 0.000 0.984 4 R HN 0.492 nan 8.270 nan 0.000 0.448 5 L N 1.892 123.132 121.223 0.027 0.000 2.436 5 L HA 0.108 4.449 4.340 0.003 0.000 0.265 5 L C 0.684 177.565 176.870 0.020 0.000 1.168 5 L CA -0.039 54.816 54.840 0.024 0.000 0.815 5 L CB 1.329 43.402 42.059 0.023 0.000 1.109 5 L HN 0.593 nan 8.230 nan 0.000 0.462 6 S N 2.943 118.653 115.700 0.016 0.000 2.452 6 S HA 0.454 4.926 4.470 0.003 0.000 0.284 6 S C -0.357 174.243 174.600 0.001 0.000 1.171 6 S CA -0.739 57.467 58.200 0.011 0.000 1.064 6 S CB 0.124 63.332 63.200 0.013 0.000 0.967 6 S HN 0.315 nan 8.310 nan 0.000 0.484 7 I N 5.550 126.117 120.570 -0.004 0.000 2.371 7 I HA 0.244 4.416 4.170 0.003 0.000 0.282 7 I C 0.082 176.166 176.117 -0.056 0.000 1.031 7 I CA -0.356 60.927 61.300 -0.029 0.000 1.180 7 I CB 0.567 38.569 38.000 0.004 0.000 1.336 7 I HN 0.483 nan 8.210 nan 0.000 0.467 8 T N 7.999 122.508 114.554 -0.075 0.000 2.753 8 T HA 0.355 4.707 4.350 0.003 0.000 0.297 8 T C -2.408 172.208 174.700 -0.142 0.000 0.981 8 T CA -1.318 60.739 62.100 -0.072 0.000 0.956 8 T CB 1.143 69.996 68.868 -0.026 0.000 0.936 8 T HN 0.239 nan 8.240 nan 0.000 0.463 9 P HA 0.226 nan 4.420 nan 0.000 0.271 9 P C 0.272 177.513 177.300 -0.097 0.000 1.216 9 P CA -0.264 62.696 63.100 -0.233 0.000 0.776 9 P CB 0.695 32.328 31.700 -0.111 0.000 0.881 10 L N 1.074 122.259 121.223 -0.063 0.000 2.640 10 L HA 0.417 4.759 4.340 0.003 0.000 0.230 10 L C 1.063 177.943 176.870 0.018 0.000 1.123 10 L CA 0.238 55.085 54.840 0.013 0.000 0.900 10 L CB -0.045 42.062 42.059 0.081 0.000 1.146 10 L HN 0.568 nan 8.230 nan 0.000 0.484 11 G N -0.955 107.846 108.800 0.002 0.000 2.451 11 G HA2 0.251 4.213 3.960 0.003 0.000 0.292 11 G HA3 0.251 4.213 3.960 0.003 0.000 0.292 11 G C -2.507 172.355 174.900 -0.064 0.000 1.427 11 G CA -0.295 44.792 45.100 -0.023 0.000 0.792 11 G HN -0.280 nan 8.290 nan 0.000 0.498 12 P HA 0.059 nan 4.420 nan 0.000 0.227 12 P C 0.410 177.567 177.300 -0.238 0.000 1.161 12 P CA 1.119 64.026 63.100 -0.322 0.000 0.788 12 P CB 0.233 31.575 31.700 -0.596 0.000 0.822 13 Y N -0.350 120.019 120.300 0.115 0.000 2.559 13 Y HA 0.446 4.998 4.550 0.003 0.000 0.279 13 Y C 1.537 177.513 175.900 0.126 0.000 1.117 13 Y CA -0.551 57.619 58.100 0.117 0.000 1.263 13 Y CB 0.494 39.040 38.460 0.143 0.000 1.230 13 Y HN -0.155 nan 8.280 nan 0.000 0.528 14 I N -0.882 119.860 120.570 0.286 0.000 2.841 14 I HA 0.584 4.756 4.170 0.003 0.000 0.298 14 I C -0.741 175.488 176.117 0.187 0.000 1.304 14 I CA -0.443 60.996 61.300 0.233 0.000 1.019 14 I CB 2.101 40.245 38.000 0.240 0.000 1.282 14 I HN 0.257 nan 8.210 nan 0.000 0.432 15 G N 4.373 113.252 108.800 0.132 0.000 2.777 15 G HA2 0.472 4.434 3.960 0.003 0.000 0.686 15 G HA3 0.472 4.434 3.960 0.003 0.000 0.686 15 G C -1.048 173.825 174.900 -0.045 0.000 1.177 15 G CA -0.205 44.936 45.100 0.068 0.000 0.775 15 G HN 1.713 nan 8.290 nan 0.000 0.613 16 A N 1.598 124.344 122.820 -0.123 0.000 2.605 16 A HA 0.857 5.179 4.320 0.003 0.000 0.294 16 A C -0.523 176.994 177.584 -0.110 0.000 1.062 16 A CA 0.331 52.221 52.037 -0.244 0.000 0.682 16 A CB 1.819 20.415 19.000 -0.674 0.000 1.278 16 A HN 1.532 nan 8.150 nan 0.000 0.410 17 Q N 0.763 120.530 119.800 -0.054 0.000 2.322 17 Q HA 0.645 4.986 4.340 0.003 0.000 0.265 17 Q C -1.129 174.852 176.000 -0.033 0.000 0.985 17 Q CA -0.709 55.096 55.803 0.003 0.000 0.849 17 Q CB 1.215 30.021 28.738 0.114 0.000 1.274 17 Q HN 1.028 nan 8.270 nan 0.000 0.449 18 I N 0.246 120.794 120.570 -0.037 0.000 2.530 18 I HA 0.706 4.878 4.170 0.003 0.000 0.297 18 I C -0.941 175.183 176.117 0.011 0.000 1.011 18 I CA -0.114 61.172 61.300 -0.022 0.000 1.107 18 I CB 2.326 40.304 38.000 -0.036 0.000 1.285 18 I HN 0.408 nan 8.210 nan 0.000 0.436 19 S N 3.264 118.975 115.700 0.019 0.000 2.599 19 S HA 0.819 5.291 4.470 0.003 0.000 0.294 19 S C 0.463 175.080 174.600 0.029 0.000 1.094 19 S CA 0.086 58.305 58.200 0.031 0.000 0.931 19 S CB 1.259 64.479 63.200 0.034 0.000 1.093 19 S HN 1.941 nan 8.310 nan 0.000 0.488 20 G N 0.872 109.692 108.800 0.034 0.000 2.195 20 G HA2 0.002 3.964 3.960 0.003 0.000 0.224 20 G HA3 0.002 3.964 3.960 0.003 0.000 0.224 20 G C 0.084 175.006 174.900 0.037 0.000 0.990 20 G CA 0.029 45.149 45.100 0.032 0.000 0.639 20 G HN 1.335 nan 8.290 nan 0.000 0.514 21 A N 0.353 123.198 122.820 0.042 0.000 2.288 21 A HA 0.646 4.967 4.320 0.003 0.000 0.320 21 A C -0.472 177.144 177.584 0.055 0.000 1.217 21 A CA 0.252 52.319 52.037 0.050 0.000 0.840 21 A CB 1.067 20.100 19.000 0.055 0.000 1.179 21 A HN 0.451 nan 8.150 nan 0.000 0.504 22 D N 3.016 123.448 120.400 0.054 0.000 2.467 22 D HA 0.313 4.955 4.640 0.003 0.000 0.220 22 D C 0.510 176.847 176.300 0.061 0.000 1.103 22 D CA -0.271 53.761 54.000 0.054 0.000 0.886 22 D CB 0.181 41.007 40.800 0.045 0.000 1.025 22 D HN 0.397 nan 8.370 nan 0.000 0.514 23 L N 2.663 123.928 121.223 0.070 0.000 2.622 23 L HA 0.005 4.347 4.340 0.003 0.000 0.233 23 L C 2.053 178.965 176.870 0.070 0.000 1.156 23 L CA 0.832 55.720 54.840 0.080 0.000 0.866 23 L CB -0.614 41.501 42.059 0.092 0.000 0.980 23 L HN 0.474 nan 8.230 nan 0.000 0.448 24 T N -3.416 111.173 114.554 0.059 0.000 3.088 24 T HA 0.087 4.439 4.350 0.003 0.000 0.259 24 T C 0.979 175.705 174.700 0.043 0.000 1.122 24 T CA 0.039 62.170 62.100 0.051 0.000 1.095 24 T CB 0.181 69.077 68.868 0.046 0.000 0.930 24 T HN 0.238 nan 8.240 nan 0.000 0.508 25 R N 0.956 121.481 120.500 0.042 0.000 2.837 25 R HA 0.534 4.876 4.340 0.003 0.000 0.271 25 R C -3.062 173.257 176.300 0.031 0.000 0.993 25 R CA -2.449 53.670 56.100 0.031 0.000 0.931 25 R CB 1.021 31.338 30.300 0.027 0.000 1.206 25 R HN 0.062 nan 8.270 nan 0.000 0.474 26 P HA -0.013 nan 4.420 nan 0.000 0.266 26 P C -0.706 176.606 177.300 0.020 0.000 1.193 26 P CA 0.263 63.366 63.100 0.006 0.000 0.770 26 P CB 0.493 32.184 31.700 -0.015 0.000 0.836 27 L N 1.674 122.915 121.223 0.030 0.000 2.334 27 L HA 0.297 4.638 4.340 0.003 0.000 0.277 27 L C 1.023 177.916 176.870 0.039 0.000 1.075 27 L CA -0.570 54.307 54.840 0.061 0.000 0.804 27 L CB 1.156 43.294 42.059 0.132 0.000 1.174 27 L HN 0.467 nan 8.230 nan 0.000 0.438 28 S N 0.103 115.830 115.700 0.044 0.000 2.600 28 S HA 0.052 4.523 4.470 0.003 0.000 0.265 28 S C 0.563 175.195 174.600 0.052 0.000 1.325 28 S CA -0.671 57.547 58.200 0.030 0.000 1.002 28 S CB 1.040 64.257 63.200 0.029 0.000 0.921 28 S HN 0.606 nan 8.310 nan 0.000 0.554 29 D N 1.552 121.970 120.400 0.030 0.000 2.133 29 D HA -0.134 4.507 4.640 0.003 0.000 0.195 29 D C 1.613 177.961 176.300 0.080 0.000 0.997 29 D CA 1.529 55.558 54.000 0.048 0.000 0.840 29 D CB -0.526 40.283 40.800 0.016 0.000 0.947 29 D HN 0.574 nan 8.370 nan 0.000 0.452 30 N N 0.364 119.099 118.700 0.057 0.000 2.166 30 N HA -0.118 4.624 4.740 0.003 0.000 0.186 30 N C 1.752 177.299 175.510 0.062 0.000 1.019 30 N CA 0.764 53.848 53.050 0.057 0.000 0.856 30 N CB -0.145 38.368 38.487 0.043 0.000 0.993 30 N HN 0.430 nan 8.380 nan 0.000 0.426 31 Q N -0.927 118.916 119.800 0.071 0.000 2.096 31 Q HA 0.003 4.344 4.340 0.003 0.000 0.197 31 Q C 1.720 177.764 176.000 0.073 0.000 0.964 31 Q CA 0.645 56.489 55.803 0.068 0.000 0.838 31 Q CB -0.155 28.625 28.738 0.071 0.000 0.906 31 Q HN 0.347 nan 8.270 nan 0.000 0.444 32 F N 2.076 122.007 119.950 -0.031 0.000 2.171 32 F HA -0.181 4.348 4.527 0.003 0.000 0.300 32 F C 2.275 178.034 175.800 -0.069 0.000 1.090 32 F CA 1.310 59.268 58.000 -0.069 0.000 1.293 32 F CB 0.113 39.025 39.000 -0.147 0.000 1.013 32 F HN 0.041 nan 8.300 nan 0.000 0.486 33 E N 0.685 120.841 120.200 -0.073 0.000 2.072 33 E HA -0.283 4.069 4.350 0.003 0.000 0.191 33 E C 2.028 178.544 176.600 -0.141 0.000 0.985 33 E CA 1.712 58.011 56.400 -0.168 0.000 0.801 33 E CB -0.315 29.390 29.700 0.008 0.000 0.750 33 E HN 0.773 nan 8.360 nan 0.000 0.452 34 Q N 0.131 119.922 119.800 -0.016 0.000 2.378 34 Q HA -0.089 4.253 4.340 0.003 0.000 0.205 34 Q C 2.177 178.165 176.000 -0.021 0.000 0.954 34 Q CA 0.651 56.480 55.803 0.044 0.000 0.901 34 Q CB -0.199 28.573 28.738 0.056 0.000 0.981 34 Q HN 0.216 nan 8.270 nan 0.000 0.483 35 L N -0.151 121.005 121.223 -0.112 0.000 2.102 35 L HA -0.037 4.305 4.340 0.003 0.000 0.202 35 L C 2.244 179.022 176.870 -0.154 0.000 1.076 35 L CA 1.498 56.273 54.840 -0.110 0.000 0.761 35 L CB -0.829 41.173 42.059 -0.095 0.000 0.921 35 L HN 0.202 nan 8.230 nan 0.000 0.444 36 Y N 0.298 120.293 120.300 -0.508 0.000 2.097 36 Y HA -0.323 4.229 4.550 0.003 0.000 0.282 36 Y C 2.604 178.377 175.900 -0.212 0.000 1.152 36 Y CA 2.424 60.256 58.100 -0.447 0.000 1.136 36 Y CB -0.661 37.282 38.460 -0.862 0.000 0.975 36 Y HN 0.456 nan 8.280 nan 0.000 0.498 37 H N -0.961 118.010 119.070 -0.164 0.000 2.456 37 H HA -0.038 4.519 4.556 0.003 0.000 0.296 37 H C 2.209 177.420 175.328 -0.195 0.000 1.079 37 H CA 0.581 56.515 56.048 -0.189 0.000 1.322 37 H CB -0.038 29.698 29.762 -0.044 0.000 1.388 37 H HN 0.479 nan 8.280 nan 0.000 0.538 38 A N 0.385 123.192 122.820 -0.021 0.000 1.968 38 A HA -0.080 4.242 4.320 0.003 0.000 0.217 38 A C 2.472 180.027 177.584 -0.049 0.000 1.169 38 A CA 1.001 53.053 52.037 0.025 0.000 0.638 38 A CB -0.479 18.557 19.000 0.060 0.000 0.812 38 A HN 0.216 nan 8.150 nan 0.000 0.446 39 V N 0.153 119.975 119.914 -0.154 0.000 2.427 39 V HA -0.221 3.900 4.120 0.003 0.000 0.248 39 V C 2.520 178.488 176.094 -0.211 0.000 1.051 39 V CA 1.771 63.952 62.300 -0.198 0.000 1.048 39 V CB -0.677 31.000 31.823 -0.243 0.000 0.666 39 V HN 0.560 nan 8.190 nan 0.000 0.456 40 L N -0.434 120.611 121.223 -0.297 0.000 2.056 40 L HA -0.151 4.190 4.340 0.003 0.000 0.207 40 L C 2.735 179.457 176.870 -0.245 0.000 1.078 40 L CA 1.594 56.259 54.840 -0.292 0.000 0.749 40 L CB -0.530 41.317 42.059 -0.353 0.000 0.901 40 L HN 0.278 nan 8.230 nan 0.000 0.433 41 R N -0.234 120.110 120.500 -0.260 0.000 2.061 41 R HA -0.139 4.203 4.340 0.003 0.000 0.230 41 R C 2.210 178.261 176.300 -0.415 0.000 1.140 41 R CA 1.691 57.569 56.100 -0.370 0.000 0.940 41 R CB -0.451 29.548 30.300 -0.502 0.000 0.839 41 R HN 0.374 nan 8.270 nan 0.000 0.429 42 H N 0.188 119.208 119.070 -0.084 0.000 2.539 42 H HA 0.161 4.719 4.556 0.003 0.000 0.267 42 H C 0.510 175.788 175.328 -0.084 0.000 0.982 42 H CA 0.865 56.871 56.048 -0.070 0.000 1.146 42 H CB 0.445 30.153 29.762 -0.089 0.000 1.382 42 H HN 0.353 nan 8.280 nan 0.000 0.577 43 Q N -0.869 118.911 119.800 -0.033 0.000 2.281 43 Q HA -0.185 4.157 4.340 0.003 0.000 0.148 43 Q C 0.074 176.009 176.000 -0.109 0.000 1.069 43 Q CA 1.543 57.334 55.803 -0.022 0.000 1.297 43 Q CB -0.915 27.858 28.738 0.058 0.000 1.268 43 Q HN 0.244 nan 8.270 nan 0.000 0.952 44 V N 0.157 119.924 119.914 -0.245 0.000 2.789 44 V HA 0.653 4.775 4.120 0.003 0.000 0.300 44 V C -1.317 174.322 176.094 -0.758 0.000 1.184 44 V CA -0.152 61.782 62.300 -0.609 0.000 0.930 44 V CB 2.049 33.252 31.823 -1.033 0.000 1.041 44 V HN 0.321 nan 8.190 nan 0.000 0.430 45 V N 3.931 123.306 119.914 -0.899 0.000 2.864 45 V HA 0.840 4.962 4.120 0.003 0.000 0.314 45 V C -1.155 174.174 176.094 -1.276 0.000 1.073 45 V CA -0.782 61.019 62.300 -0.832 0.000 0.956 45 V CB 2.022 33.605 31.823 -0.400 0.000 1.023 45 V HN 0.683 nan 8.190 nan 0.000 0.435 46 F N 2.554 122.177 119.950 -0.545 0.000 2.551 46 F HA 0.867 5.395 4.527 0.003 0.000 0.316 46 F C -0.638 174.954 175.800 -0.347 0.000 1.089 46 F CA -0.834 56.751 58.000 -0.692 0.000 0.915 46 F CB 2.047 40.105 39.000 -1.569 0.000 1.186 46 F HN 0.331 nan 8.300 nan 0.000 0.456 47 L N 3.704 124.902 121.223 -0.042 0.000 2.409 47 L HA 0.590 4.932 4.340 0.003 0.000 0.272 47 L C -0.230 176.720 176.870 0.133 0.000 0.980 47 L CA -0.650 54.217 54.840 0.044 0.000 0.826 47 L CB 1.845 43.922 42.059 0.031 0.000 1.268 47 L HN 0.545 nan 8.230 nan 0.000 0.407 48 R N 1.369 121.966 120.500 0.162 0.000 2.608 48 R HA 0.455 4.797 4.340 0.003 0.000 0.255 48 R C -0.774 175.609 176.300 0.138 0.000 1.086 48 R CA -0.958 55.260 56.100 0.196 0.000 1.125 48 R CB 0.579 31.005 30.300 0.211 0.000 1.193 48 R HN 0.624 nan 8.270 nan 0.000 0.553 49 D N 1.096 121.575 120.400 0.133 0.000 2.735 49 D HA -0.152 4.490 4.640 0.003 0.000 0.235 49 D C -0.672 175.681 176.300 0.090 0.000 1.175 49 D CA 1.051 55.109 54.000 0.098 0.000 0.683 49 D CB -0.593 40.254 40.800 0.078 0.000 1.008 49 D HN 0.355 nan 8.370 nan 0.000 0.416 50 Q N -0.221 119.640 119.800 0.101 0.000 2.907 50 Q HA 0.523 4.865 4.340 0.003 0.000 0.262 50 Q C -0.591 175.460 176.000 0.084 0.000 0.997 50 Q CA -0.357 55.501 55.803 0.091 0.000 0.797 50 Q CB 1.252 30.051 28.738 0.102 0.000 1.228 50 Q HN 0.333 nan 8.270 nan 0.000 0.466 51 A N 4.101 126.962 122.820 0.068 0.000 2.797 51 A HA 0.441 4.762 4.320 0.003 0.000 0.296 51 A C 0.107 177.725 177.584 0.057 0.000 1.580 51 A CA -0.259 51.812 52.037 0.056 0.000 1.277 51 A CB -1.010 18.018 19.000 0.045 0.000 1.101 51 A HN 0.737 nan 8.150 nan 0.000 0.562 52 I N -0.408 120.200 120.570 0.065 0.000 2.982 52 I HA 0.815 4.986 4.170 0.003 0.000 0.312 52 I C 0.384 176.548 176.117 0.079 0.000 1.041 52 I CA -0.731 60.611 61.300 0.071 0.000 1.053 52 I CB 2.078 40.127 38.000 0.082 0.000 1.248 52 I HN 0.375 nan 8.210 nan 0.000 0.471 53 T N -0.529 114.075 114.554 0.082 0.000 2.927 53 T HA 0.495 4.847 4.350 0.003 0.000 0.281 53 T C -2.069 172.702 174.700 0.118 0.000 0.998 53 T CA -1.789 60.369 62.100 0.097 0.000 1.019 53 T CB 1.511 70.422 68.868 0.072 0.000 1.061 53 T HN 0.442 nan 8.240 nan 0.000 0.518 54 P HA -0.120 nan 4.420 nan 0.000 0.215 54 P C 1.624 178.966 177.300 0.069 0.000 1.157 54 P CA 1.222 64.384 63.100 0.104 0.000 0.874 54 P CB -0.006 31.717 31.700 0.039 0.000 0.790 55 Q N -0.259 119.575 119.800 0.056 0.000 2.029 55 Q HA -0.244 4.098 4.340 0.003 0.000 0.209 55 Q C 2.334 178.363 176.000 0.047 0.000 0.999 55 Q CA 1.886 57.714 55.803 0.043 0.000 0.857 55 Q CB -1.057 27.702 28.738 0.036 0.000 0.926 55 Q HN 0.389 nan 8.270 nan 0.000 0.415 56 Q N -0.030 119.803 119.800 0.055 0.000 2.181 56 Q HA -0.261 4.081 4.340 0.003 0.000 0.205 56 Q C 2.170 178.213 176.000 0.071 0.000 0.980 56 Q CA 1.499 57.336 55.803 0.057 0.000 0.862 56 Q CB -0.161 28.613 28.738 0.060 0.000 0.905 56 Q HN 0.472 nan 8.270 nan 0.000 0.429 57 Q N 0.505 120.354 119.800 0.082 0.000 2.083 57 Q HA -0.135 4.207 4.340 0.003 0.000 0.198 57 Q C 2.183 178.233 176.000 0.082 0.000 0.969 57 Q CA 0.721 56.580 55.803 0.092 0.000 0.838 57 Q CB 0.117 28.919 28.738 0.106 0.000 0.900 57 Q HN 0.176 nan 8.270 nan 0.000 0.436 58 R N -0.177 120.362 120.500 0.063 0.000 2.081 58 R HA -0.108 4.234 4.340 0.003 0.000 0.235 58 R C 2.063 178.393 176.300 0.051 0.000 1.131 58 R CA 1.222 57.353 56.100 0.051 0.000 0.960 58 R CB -0.318 30.001 30.300 0.031 0.000 0.856 58 R HN 0.335 nan 8.270 nan 0.000 0.436 59 A N 0.944 123.789 122.820 0.042 0.000 1.978 59 A HA -0.175 4.146 4.320 0.003 0.000 0.220 59 A C 2.009 179.614 177.584 0.035 0.000 1.170 59 A CA 1.109 53.159 52.037 0.023 0.000 0.636 59 A CB -0.403 18.605 19.000 0.014 0.000 0.810 59 A HN 0.336 nan 8.150 nan 0.000 0.448 60 L N -0.737 120.541 121.223 0.091 0.000 2.131 60 L HA 0.150 4.491 4.340 0.003 0.000 0.206 60 L C 2.567 179.612 176.870 0.291 0.000 1.087 60 L CA 1.927 56.869 54.840 0.169 0.000 0.767 60 L CB -0.712 41.471 42.059 0.207 0.000 0.917 60 L HN 0.285 nan 8.230 nan 0.000 0.441 61 A N -1.135 121.824 122.820 0.232 0.000 1.969 61 A HA -0.198 4.123 4.320 0.003 0.000 0.218 61 A C 2.145 179.870 177.584 0.234 0.000 1.169 61 A CA 1.411 53.609 52.037 0.270 0.000 0.635 61 A CB -0.513 18.558 19.000 0.118 0.000 0.810 61 A HN 0.633 nan 8.150 nan 0.000 0.445 62 Q N -0.628 119.238 119.800 0.109 0.000 2.364 62 Q HA -0.067 4.275 4.340 0.003 0.000 0.207 62 Q C 1.646 177.632 176.000 -0.023 0.000 0.970 62 Q CA 0.795 56.622 55.803 0.040 0.000 0.888 62 Q CB -0.077 28.658 28.738 -0.004 0.000 0.951 62 Q HN 0.599 nan 8.270 nan 0.000 0.469 63 R N -0.973 119.479 120.500 -0.080 0.000 2.310 63 R HA 0.045 4.387 4.340 0.003 0.000 0.202 63 R C 0.597 176.716 176.300 -0.302 0.000 0.933 63 R CA 0.355 56.223 56.100 -0.387 0.000 1.054 63 R CB 0.354 30.149 30.300 -0.842 0.000 0.985 63 R HN 0.204 nan 8.270 nan 0.000 0.489 64 F N -0.538 119.477 119.950 0.108 0.000 2.720 64 F HA 0.334 4.863 4.527 0.003 0.000 0.301 64 F C 1.245 177.098 175.800 0.089 0.000 1.103 64 F CA 0.275 58.390 58.000 0.191 0.000 1.291 64 F CB 1.256 40.368 39.000 0.187 0.000 1.086 64 F HN 0.058 nan 8.300 nan 0.000 0.592 65 G N -0.347 108.562 108.800 0.182 0.000 2.362 65 G HA2 0.042 4.004 3.960 0.003 0.000 0.288 65 G HA3 0.042 4.004 3.960 0.003 0.000 0.288 65 G C -1.439 173.505 174.900 0.073 0.000 1.305 65 G CA -1.148 44.014 45.100 0.104 0.000 0.910 65 G HN -0.231 nan 8.290 nan 0.000 0.518 66 E N -0.360 119.871 120.200 0.051 0.000 2.398 66 E HA 0.421 4.772 4.350 0.003 0.000 0.263 66 E C -0.293 176.341 176.600 0.057 0.000 1.046 66 E CA -0.066 56.359 56.400 0.042 0.000 0.908 66 E CB 1.323 31.042 29.700 0.031 0.000 0.963 66 E HN 0.282 nan 8.360 nan 0.000 0.431 67 L N 2.033 123.290 121.223 0.057 0.000 2.334 67 L HA 0.219 4.560 4.340 0.003 0.000 0.275 67 L C 0.095 177.032 176.870 0.113 0.000 1.036 67 L CA -0.603 54.282 54.840 0.075 0.000 0.807 67 L CB 0.755 42.845 42.059 0.052 0.000 1.231 67 L HN 0.444 nan 8.230 nan 0.000 0.438 68 H N 2.312 121.394 119.070 0.021 0.000 2.502 68 H HA 0.538 5.095 4.556 0.003 0.000 0.327 68 H C -0.833 174.516 175.328 0.036 0.000 1.099 68 H CA -0.333 55.728 56.048 0.022 0.000 1.323 68 H CB 0.692 30.476 29.762 0.037 0.000 1.450 68 H HN 0.444 nan 8.280 nan 0.000 0.502 69 I N 5.599 125.907 120.570 -0.436 0.000 2.312 69 I HA 0.096 4.268 4.170 0.003 0.000 0.290 69 I C 0.072 175.728 176.117 -0.769 0.000 1.008 69 I CA -0.597 60.456 61.300 -0.411 0.000 1.226 69 I CB 0.549 38.423 38.000 -0.211 0.000 1.371 69 I HN 0.547 nan 8.210 nan 0.000 0.468 70 H N 8.513 127.254 119.070 -0.547 0.000 2.742 70 H HA 0.196 4.753 4.556 0.003 0.000 0.302 70 H C -1.758 173.525 175.328 -0.075 0.000 1.069 70 H CA -1.560 54.312 56.048 -0.293 0.000 1.446 70 H CB 1.705 31.491 29.762 0.040 0.000 1.462 70 H HN 0.378 nan 8.280 nan 0.000 0.499 71 P HA -0.115 nan 4.420 nan 0.000 0.225 71 P C 0.850 178.242 177.300 0.154 0.000 1.148 71 P CA 0.563 63.699 63.100 0.059 0.000 0.779 71 P CB 0.767 32.467 31.700 0.001 0.000 0.780 72 V N -3.325 116.785 119.914 0.327 0.000 3.669 72 V HA 0.089 4.211 4.120 0.003 0.000 0.203 72 V C 0.319 176.507 176.094 0.155 0.000 1.149 72 V CA -0.292 62.111 62.300 0.171 0.000 1.346 72 V CB -1.136 30.716 31.823 0.048 0.000 1.510 72 V HN -0.220 nan 8.190 nan 0.000 0.506 73 Y N 2.221 122.539 120.300 0.031 0.000 3.142 73 Y HA -0.012 4.540 4.550 0.003 0.000 0.347 73 Y C -1.995 173.931 175.900 0.044 0.000 1.269 73 Y CA -1.320 56.748 58.100 -0.053 0.000 1.560 73 Y CB -1.261 37.064 38.460 -0.224 0.000 1.220 73 Y HN 0.252 nan 8.280 nan 0.000 0.626 74 P HA 0.123 nan 4.420 nan 0.000 0.274 74 P C -0.640 176.699 177.300 0.065 0.000 1.246 74 P CA -0.027 63.117 63.100 0.073 0.000 0.795 74 P CB 0.623 32.321 31.700 -0.003 0.000 1.006 75 H N -0.622 118.447 119.070 -0.002 0.000 2.855 75 H HA 0.722 5.280 4.556 0.003 0.000 0.363 75 H C -0.511 174.757 175.328 -0.100 0.000 1.185 75 H CA -1.417 54.598 56.048 -0.056 0.000 1.174 75 H CB 0.549 30.291 29.762 -0.033 0.000 1.857 75 H HN 0.435 nan 8.280 nan 0.000 0.565 76 A N 1.159 123.924 122.820 -0.092 0.000 2.475 76 A HA -0.033 4.289 4.320 0.003 0.000 0.239 76 A C 1.125 178.687 177.584 -0.038 0.000 1.087 76 A CA 0.478 52.415 52.037 -0.167 0.000 0.779 76 A CB -0.253 18.607 19.000 -0.234 0.000 1.036 76 A HN 0.911 nan 8.150 nan 0.000 0.506 77 E N 0.436 120.618 120.200 -0.030 0.000 2.464 77 E HA -0.290 4.062 4.350 0.003 0.000 0.250 77 E C 1.312 177.935 176.600 0.039 0.000 1.063 77 E CA 3.185 59.587 56.400 0.003 0.000 1.155 77 E CB -0.409 29.308 29.700 0.027 0.000 1.041 77 E HN 0.960 nan 8.360 nan 0.000 0.495 78 G N -1.557 107.290 108.800 0.078 0.000 4.658 78 G HA2 0.357 4.319 3.960 0.003 0.000 0.279 78 G HA3 0.357 4.319 3.960 0.003 0.000 0.279 78 G C -0.834 174.129 174.900 0.105 0.000 0.997 78 G CA -0.221 44.945 45.100 0.110 0.000 0.765 78 G HN 0.099 nan 8.290 nan 0.000 0.442 79 V N 1.448 121.438 119.914 0.128 0.000 2.266 79 V HA 0.192 4.313 4.120 0.003 0.000 0.271 79 V C 0.450 176.549 176.094 0.008 0.000 1.032 79 V CA -0.664 61.665 62.300 0.048 0.000 0.806 79 V CB 0.747 32.587 31.823 0.028 0.000 1.052 79 V HN 0.191 nan 8.190 nan 0.000 0.449 80 D N 1.977 122.259 120.400 -0.197 0.000 2.271 80 D HA -0.180 4.462 4.640 0.003 0.000 0.207 80 D C 1.597 177.777 176.300 -0.200 0.000 0.983 80 D CA 1.112 54.823 54.000 -0.481 0.000 0.878 80 D CB 0.241 40.768 40.800 -0.456 0.000 0.920 80 D HN 0.567 nan 8.370 nan 0.000 0.479 81 E N -0.337 119.807 120.200 -0.094 0.000 2.358 81 E HA 0.036 4.388 4.350 0.003 0.000 0.195 81 E C 0.165 176.764 176.600 -0.001 0.000 1.010 81 E CA 0.334 56.709 56.400 -0.042 0.000 0.856 81 E CB 0.310 30.001 29.700 -0.015 0.000 0.795 81 E HN 0.247 nan 8.360 nan 0.000 0.504 82 I N 2.128 122.699 120.570 0.002 0.000 2.310 82 I HA 0.197 4.369 4.170 0.003 0.000 0.287 82 I C 0.105 176.212 176.117 -0.017 0.000 1.073 82 I CA -0.677 60.618 61.300 -0.008 0.000 1.216 82 I CB -0.082 37.886 38.000 -0.053 0.000 1.415 82 I HN -0.036 nan 8.210 nan 0.000 0.480 83 I N 5.845 126.427 120.570 0.021 0.000 2.634 83 I HA 0.078 4.250 4.170 0.003 0.000 0.284 83 I C 0.173 176.251 176.117 -0.065 0.000 1.124 83 I CA -0.178 61.130 61.300 0.014 0.000 1.417 83 I CB 1.026 39.044 38.000 0.031 0.000 1.396 83 I HN 0.129 nan 8.210 nan 0.000 0.571 84 V N 7.534 127.401 119.914 -0.078 0.000 2.347 84 V HA 0.273 4.395 4.120 0.003 0.000 0.280 84 V C 0.108 176.136 176.094 -0.108 0.000 1.021 84 V CA -0.521 61.754 62.300 -0.042 0.000 0.847 84 V CB 1.248 33.052 31.823 -0.032 0.000 0.990 84 V HN 0.434 nan 8.190 nan 0.000 0.444 85 L N 4.469 125.632 121.223 -0.101 0.000 2.353 85 L HA 0.443 4.785 4.340 0.003 0.000 0.269 85 L C -0.125 176.680 176.870 -0.109 0.000 1.085 85 L CA -0.157 54.572 54.840 -0.186 0.000 0.938 85 L CB 0.689 42.632 42.059 -0.193 0.000 1.312 85 L HN 0.565 nan 8.230 nan 0.000 0.429 86 D N 2.974 123.319 120.400 -0.092 0.000 2.428 86 D HA 0.187 4.828 4.640 0.003 0.000 0.221 86 D C -0.109 176.084 176.300 -0.179 0.000 1.123 86 D CA -0.040 53.921 54.000 -0.065 0.000 0.869 86 D CB 1.172 41.977 40.800 0.008 0.000 1.032 86 D HN 0.417 nan 8.370 nan 0.000 0.506 87 T N 1.234 115.702 114.554 -0.143 0.000 2.888 87 T HA 0.788 5.140 4.350 0.003 0.000 0.284 87 T C -0.155 174.479 174.700 -0.110 0.000 1.017 87 T CA -0.577 61.399 62.100 -0.206 0.000 1.022 87 T CB 1.958 70.817 68.868 -0.015 0.000 1.013 87 T HN 0.636 nan 8.240 nan 0.000 0.465 88 H N -0.034 119.073 119.070 0.062 0.000 2.916 88 H HA 0.435 4.993 4.556 0.003 0.000 0.260 88 H C 0.433 175.763 175.328 0.003 0.000 1.502 88 H CA -0.908 55.170 56.048 0.052 0.000 1.171 88 H CB -0.628 29.157 29.762 0.040 0.000 1.885 88 H HN 0.332 nan 8.280 nan 0.000 0.641 89 N N -0.345 118.522 118.700 0.280 0.000 2.205 89 N HA -0.105 4.636 4.740 0.003 0.000 0.186 89 N C 0.177 175.792 175.510 0.174 0.000 1.015 89 N CA 1.647 54.783 53.050 0.144 0.000 0.862 89 N CB -0.131 38.398 38.487 0.071 0.000 0.986 89 N HN 0.509 nan 8.380 nan 0.000 0.429 90 D N -0.754 119.886 120.400 0.399 0.000 2.358 90 D HA 0.076 4.718 4.640 0.003 0.000 0.224 90 D C -0.307 176.086 176.300 0.154 0.000 1.123 90 D CA 0.236 54.387 54.000 0.252 0.000 0.833 90 D CB -0.191 40.740 40.800 0.218 0.000 0.946 90 D HN 0.151 nan 8.370 nan 0.000 0.505 91 N N 0.559 119.242 118.700 -0.029 0.000 3.029 91 N HA 0.113 4.855 4.740 0.003 0.000 0.198 91 N C -3.037 172.359 175.510 -0.191 0.000 1.444 91 N CA -0.848 52.096 53.050 -0.177 0.000 0.784 91 N CB 0.901 39.186 38.487 -0.336 0.000 1.539 91 N HN -0.253 nan 8.380 nan 0.000 0.582 92 P HA 0.221 nan 4.420 nan 0.000 0.269 92 P C -2.539 174.683 177.300 -0.130 0.000 1.215 92 P CA -0.686 62.340 63.100 -0.123 0.000 0.780 92 P CB 0.124 31.757 31.700 -0.111 0.000 0.898 93 P HA 0.035 nan 4.420 nan 0.000 0.268 93 P C -0.097 177.117 177.300 -0.142 0.000 1.205 93 P CA 0.600 63.630 63.100 -0.118 0.000 0.771 93 P CB 0.216 31.831 31.700 -0.142 0.000 0.858 94 D N 0.612 120.933 120.400 -0.131 0.000 2.620 94 D HA 0.036 4.678 4.640 0.003 0.000 0.260 94 D C -0.123 176.054 176.300 -0.205 0.000 1.367 94 D CA -0.020 53.884 54.000 -0.161 0.000 0.805 94 D CB -0.756 39.963 40.800 -0.135 0.000 1.096 94 D HN 0.039 nan 8.370 nan 0.000 0.488 95 N N 1.247 119.815 118.700 -0.220 0.000 2.204 95 N HA 0.009 4.751 4.740 0.003 0.000 0.219 95 N C -0.313 174.924 175.510 -0.455 0.000 1.151 95 N CA 0.019 52.901 53.050 -0.280 0.000 0.867 95 N CB 0.615 39.039 38.487 -0.103 0.000 1.043 95 N HN 0.327 nan 8.380 nan 0.000 0.516 96 D N 0.865 120.939 120.400 -0.544 0.000 2.713 96 D HA 0.043 4.685 4.640 0.003 0.000 0.229 96 D C -0.492 175.154 176.300 -1.090 0.000 1.136 96 D CA -0.280 53.126 54.000 -0.989 0.000 1.010 96 D CB -0.961 39.513 40.800 -0.544 0.000 1.084 96 D HN 0.236 nan 8.370 nan 0.000 0.495 97 N N -1.209 116.850 118.700 -1.068 0.000 2.555 97 N HA 0.266 5.007 4.740 0.003 0.000 0.265 97 N C -1.659 173.752 175.510 -0.165 0.000 1.135 97 N CA -0.952 51.851 53.050 -0.412 0.000 0.925 97 N CB 0.146 38.478 38.487 -0.258 0.000 1.662 97 N HN 0.057 nan 8.380 nan 0.000 0.489 98 W N 2.343 123.767 121.300 0.206 0.000 2.469 98 W HA 0.253 4.915 4.660 0.003 0.000 0.321 98 W C 0.475 176.977 176.519 -0.029 0.000 1.415 98 W CA 0.661 58.064 57.345 0.096 0.000 1.308 98 W CB 0.232 29.718 29.460 0.043 0.000 1.368 98 W HN 0.539 nan 8.180 nan 0.000 0.546 99 H N 0.348 119.392 119.070 -0.042 0.000 3.017 99 H HA 0.548 5.106 4.556 0.003 0.000 0.346 99 H C -1.347 173.927 175.328 -0.089 0.000 1.286 99 H CA -1.177 54.792 56.048 -0.130 0.000 1.120 99 H CB 1.221 30.816 29.762 -0.279 0.000 1.860 99 H HN 0.023 nan 8.280 nan 0.000 0.542 100 T N 2.061 116.651 114.554 0.060 0.000 2.797 100 T HA 0.162 4.514 4.350 0.003 0.000 0.279 100 T C -0.454 174.451 174.700 0.342 0.000 0.991 100 T CA -0.699 61.489 62.100 0.147 0.000 0.979 100 T CB 0.997 69.917 68.868 0.087 0.000 0.943 100 T HN 0.419 nan 8.240 nan 0.000 0.444 101 D N 2.184 122.844 120.400 0.433 0.000 2.493 101 D HA 0.031 4.673 4.640 0.003 0.000 0.240 101 D C 0.855 177.263 176.300 0.180 0.000 1.142 101 D CA 0.246 54.512 54.000 0.442 0.000 0.872 101 D CB 0.603 41.681 40.800 0.462 0.000 1.173 101 D HN 0.468 nan 8.370 nan 0.000 0.467 102 V N 2.486 122.410 119.914 0.018 0.000 5.404 102 V HA -0.289 3.833 4.120 0.003 0.000 0.249 102 V C 1.866 177.526 176.094 -0.723 0.000 0.682 102 V CA 1.630 63.501 62.300 -0.716 0.000 0.608 102 V CB -2.339 29.165 31.823 -0.533 0.000 0.311 102 V HN 0.808 nan 8.190 nan 0.000 0.680 103 T N -2.249 112.001 114.554 -0.507 0.000 3.160 103 T HA 0.037 4.388 4.350 0.003 0.000 0.257 103 T C 0.878 175.453 174.700 -0.210 0.000 1.147 103 T CA 0.925 62.857 62.100 -0.279 0.000 1.064 103 T CB -0.380 68.375 68.868 -0.189 0.000 0.949 103 T HN 0.941 nan 8.240 nan 0.000 0.526 104 F N 1.961 121.726 119.950 -0.308 0.000 2.769 104 F HA 0.481 5.010 4.527 0.003 0.000 0.304 104 F C 0.257 176.004 175.800 -0.089 0.000 1.158 104 F CA -2.660 55.233 58.000 -0.178 0.000 1.398 104 F CB -1.035 37.761 39.000 -0.340 0.000 1.094 104 F HN 0.315 nan 8.300 nan 0.000 0.553 105 I N -2.715 117.847 120.570 -0.013 0.000 2.740 105 I HA 0.446 4.618 4.170 0.003 0.000 0.303 105 I C 1.324 177.491 176.117 0.084 0.000 1.044 105 I CA -0.913 60.416 61.300 0.048 0.000 1.064 105 I CB 1.943 39.919 38.000 -0.041 0.000 1.249 105 I HN 0.008 nan 8.210 nan 0.000 0.433 106 E N 2.207 122.443 120.200 0.060 0.000 2.187 106 E HA -0.215 4.137 4.350 0.003 0.000 0.199 106 E C 0.286 176.976 176.600 0.150 0.000 1.004 106 E CA 1.917 58.374 56.400 0.096 0.000 0.813 106 E CB 0.133 29.856 29.700 0.038 0.000 0.736 106 E HN 0.833 nan 8.360 nan 0.000 0.468 107 T N -0.436 114.152 114.554 0.056 0.000 3.241 107 T HA 0.433 4.785 4.350 0.003 0.000 0.387 107 T C -2.712 171.964 174.700 -0.040 0.000 1.451 107 T CA -2.037 60.072 62.100 0.014 0.000 1.363 107 T CB 1.453 70.319 68.868 -0.004 0.000 1.074 107 T HN -0.138 nan 8.240 nan 0.000 0.598 108 P HA 0.252 nan 4.420 nan 0.000 0.268 108 P C -2.455 174.819 177.300 -0.043 0.000 1.205 108 P CA -0.969 62.089 63.100 -0.072 0.000 0.771 108 P CB -0.251 31.430 31.700 -0.033 0.000 0.858 109 P HA -0.099 nan 4.420 nan 0.000 0.264 109 P C 0.366 177.659 177.300 -0.012 0.000 1.179 109 P CA 0.638 63.724 63.100 -0.024 0.000 0.763 109 P CB 0.332 32.029 31.700 -0.005 0.000 0.806 110 A N 2.759 125.561 122.820 -0.029 0.000 2.119 110 A HA 0.405 4.727 4.320 0.003 0.000 0.216 110 A C 1.047 178.593 177.584 -0.063 0.000 1.152 110 A CA 1.599 53.616 52.037 -0.033 0.000 0.708 110 A CB -0.699 18.297 19.000 -0.006 0.000 0.805 110 A HN 0.680 nan 8.150 nan 0.000 0.460 111 G N -3.198 105.514 108.800 -0.146 0.000 2.317 111 G HA2 0.634 4.596 3.960 0.003 0.000 0.293 111 G HA3 0.634 4.596 3.960 0.003 0.000 0.293 111 G C -1.195 173.371 174.900 -0.557 0.000 1.287 111 G CA 0.041 44.921 45.100 -0.366 0.000 0.850 111 G HN 1.349 nan 8.290 nan 0.000 0.515 112 A N -1.028 121.189 122.820 -1.006 0.000 2.610 112 A HA 0.820 5.142 4.320 0.003 0.000 0.291 112 A C -1.465 175.605 177.584 -0.857 0.000 1.086 112 A CA -0.578 50.892 52.037 -0.944 0.000 0.677 112 A CB 1.222 19.523 19.000 -1.166 0.000 1.278 112 A HN 1.116 nan 8.150 nan 0.000 0.414 113 I N 1.331 121.632 120.570 -0.448 0.000 2.411 113 I HA 0.374 4.546 4.170 0.003 0.000 0.284 113 I C -1.283 174.828 176.117 -0.009 0.000 1.012 113 I CA -0.582 60.594 61.300 -0.206 0.000 1.119 113 I CB 1.543 39.472 38.000 -0.118 0.000 1.261 113 I HN 0.493 nan 8.210 nan 0.000 0.448 114 L N 6.532 127.870 121.223 0.192 0.000 2.322 114 L HA 0.804 5.146 4.340 0.003 0.000 0.281 114 L C -0.260 176.772 176.870 0.271 0.000 1.014 114 L CA -0.218 54.807 54.840 0.308 0.000 0.815 114 L CB 1.566 43.996 42.059 0.620 0.000 1.247 114 L HN 0.676 nan 8.230 nan 0.000 0.421 115 A N 4.241 127.153 122.820 0.153 0.000 2.343 115 A HA 0.850 5.172 4.320 0.003 0.000 0.316 115 A C -0.556 177.009 177.584 -0.030 0.000 1.104 115 A CA -0.286 51.822 52.037 0.117 0.000 0.768 115 A CB 1.173 20.234 19.000 0.102 0.000 1.213 115 A HN 0.943 nan 8.150 nan 0.000 0.456 116 A N 2.862 125.679 122.820 -0.004 0.000 2.343 116 A HA 0.510 4.832 4.320 0.003 0.000 0.305 116 A C 0.785 178.308 177.584 -0.102 0.000 1.308 116 A CA -0.476 51.483 52.037 -0.130 0.000 0.949 116 A CB 0.120 19.126 19.000 0.010 0.000 1.148 116 A HN 0.718 nan 8.150 nan 0.000 0.545 117 K N 1.816 122.094 120.400 -0.204 0.000 2.029 117 K HA 0.107 4.429 4.320 0.003 0.000 0.205 117 K C 0.222 176.745 176.600 -0.128 0.000 1.042 117 K CA 1.166 57.323 56.287 -0.215 0.000 0.949 117 K CB 0.011 32.269 32.500 -0.402 0.000 0.740 117 K HN 0.796 nan 8.250 nan 0.000 0.442 118 E N 0.277 120.398 120.200 -0.133 0.000 2.293 118 E HA 0.522 4.874 4.350 0.003 0.000 0.270 118 E C -0.931 175.598 176.600 -0.119 0.000 0.879 118 E CA -0.423 55.922 56.400 -0.092 0.000 0.756 118 E CB 2.367 32.027 29.700 -0.068 0.000 1.208 118 E HN -0.057 nan 8.360 nan 0.000 0.428 119 L N 2.027 123.194 121.223 -0.094 0.000 2.393 119 L HA 0.563 4.905 4.340 0.003 0.000 0.260 119 L C -2.428 174.379 176.870 -0.105 0.000 1.002 119 L CA -2.272 52.488 54.840 -0.132 0.000 0.818 119 L CB 1.781 43.787 42.059 -0.088 0.000 1.369 119 L HN 0.323 nan 8.230 nan 0.000 0.412 120 P HA 0.080 nan 4.420 nan 0.000 0.271 120 P C 0.472 177.753 177.300 -0.031 0.000 1.233 120 P CA -0.373 62.683 63.100 -0.073 0.000 0.789 120 P CB 0.660 32.299 31.700 -0.101 0.000 0.951 121 S N -1.377 114.324 115.700 0.002 0.000 2.419 121 S HA -0.029 4.443 4.470 0.003 0.000 0.233 121 S C 0.844 175.447 174.600 0.005 0.000 1.016 121 S CA 1.254 59.456 58.200 0.003 0.000 0.974 121 S CB -0.494 62.711 63.200 0.009 0.000 0.786 121 S HN 0.635 nan 8.310 nan 0.000 0.492 122 T N -0.930 113.635 114.554 0.018 0.000 2.802 122 T HA 0.563 4.915 4.350 0.003 0.000 0.311 122 T C -0.346 174.389 174.700 0.059 0.000 1.405 122 T CA 0.417 62.531 62.100 0.024 0.000 1.016 122 T CB 1.043 69.923 68.868 0.020 0.000 1.352 122 T HN 1.437 nan 8.240 nan 0.000 0.498 123 G N 0.475 109.317 108.800 0.069 0.000 2.710 123 G HA2 0.388 4.350 3.960 0.003 0.000 0.668 123 G HA3 0.388 4.350 3.960 0.003 0.000 0.668 123 G C 0.773 175.750 174.900 0.129 0.000 1.320 123 G CA 0.710 45.891 45.100 0.135 0.000 0.860 123 G HN 2.302 nan 8.290 nan 0.000 0.538 124 G N -1.093 107.851 108.800 0.239 0.000 2.143 124 G HA2 -0.059 3.903 3.960 0.003 0.000 0.249 124 G HA3 -0.059 3.903 3.960 0.003 0.000 0.249 124 G C 0.122 175.198 174.900 0.294 0.000 0.981 124 G CA 1.087 46.285 45.100 0.162 0.000 0.665 124 G HN 1.437 nan 8.290 nan 0.000 0.528 125 D N 1.060 121.614 120.400 0.256 0.000 2.488 125 D HA 0.453 5.095 4.640 0.003 0.000 0.238 125 D C 0.693 177.154 176.300 0.268 0.000 1.138 125 D CA 1.066 55.212 54.000 0.245 0.000 0.873 125 D CB 0.770 41.632 40.800 0.104 0.000 1.183 125 D HN 0.131 nan 8.370 nan 0.000 0.458 126 T N 2.417 117.165 114.554 0.324 0.000 2.829 126 T HA 0.584 4.935 4.350 0.003 0.000 0.280 126 T C -0.401 174.336 174.700 0.062 0.000 0.999 126 T CA -0.702 61.489 62.100 0.151 0.000 0.983 126 T CB 0.826 69.855 68.868 0.269 0.000 0.968 126 T HN 0.023 nan 8.240 nan 0.000 0.446 127 L N 2.029 123.174 121.223 -0.131 0.000 2.354 127 L HA 0.633 4.975 4.340 0.003 0.000 0.269 127 L C -0.681 176.202 176.870 0.023 0.000 1.005 127 L CA -0.807 54.103 54.840 0.117 0.000 0.819 127 L CB 1.380 43.546 42.059 0.178 0.000 1.311 127 L HN 0.577 nan 8.230 nan 0.000 0.423 128 W N 0.501 121.983 121.300 0.303 0.000 2.736 128 W HA 0.583 5.245 4.660 0.003 0.000 0.335 128 W C -0.408 176.307 176.519 0.327 0.000 1.059 128 W CA -0.552 56.969 57.345 0.294 0.000 1.226 128 W CB 2.525 32.057 29.460 0.120 0.000 1.416 128 W HN 0.359 nan 8.180 nan 0.000 0.505 129 T N 1.224 116.059 114.554 0.469 0.000 2.824 129 T HA 0.237 4.589 4.350 0.003 0.000 0.282 129 T C -0.485 174.337 174.700 0.203 0.000 0.993 129 T CA -0.207 62.023 62.100 0.216 0.000 0.967 129 T CB 1.278 70.048 68.868 -0.164 0.000 0.960 129 T HN 0.335 nan 8.240 nan 0.000 0.441 130 S N 3.152 118.959 115.700 0.178 0.000 2.455 130 S HA 0.378 4.849 4.470 0.003 0.000 0.278 130 S C 1.591 176.188 174.600 -0.006 0.000 1.216 130 S CA -0.063 58.207 58.200 0.117 0.000 1.055 130 S CB 0.095 63.373 63.200 0.130 0.000 0.939 130 S HN 0.939 nan 8.310 nan 0.000 0.494 131 G N 4.776 113.608 108.800 0.054 0.000 2.484 131 G HA2 -0.041 3.921 3.960 0.003 0.000 0.218 131 G HA3 -0.041 3.921 3.960 0.003 0.000 0.218 131 G C 1.156 176.062 174.900 0.010 0.000 1.130 131 G CA 0.415 45.538 45.100 0.038 0.000 0.784 131 G HN 0.758 nan 8.290 nan 0.000 0.543 132 I N 1.093 121.671 120.570 0.012 0.000 2.193 132 I HA -0.073 4.099 4.170 0.003 0.000 0.240 132 I C 3.242 179.323 176.117 -0.061 0.000 1.084 132 I CA 0.963 62.276 61.300 0.022 0.000 1.365 132 I CB -0.179 37.842 38.000 0.035 0.000 1.064 132 I HN 0.206 nan 8.210 nan 0.000 0.410 133 A N 0.750 123.452 122.820 -0.196 0.000 1.902 133 A HA -0.155 4.167 4.320 0.003 0.000 0.217 133 A C 2.518 179.640 177.584 -0.770 0.000 1.181 133 A CA 1.833 53.605 52.037 -0.443 0.000 0.623 133 A CB -0.861 17.851 19.000 -0.480 0.000 0.818 133 A HN 0.433 nan 8.150 nan 0.000 0.443 134 A N -1.279 120.934 122.820 -1.011 0.000 1.877 134 A HA -0.141 4.181 4.320 0.003 0.000 0.216 134 A C 2.163 179.575 177.584 -0.286 0.000 1.186 134 A CA 1.750 53.053 52.037 -1.224 0.000 0.620 134 A CB -0.885 17.624 19.000 -0.818 0.000 0.822 134 A HN 0.786 nan 8.150 nan 0.000 0.443 135 Y N 1.054 121.230 120.300 -0.207 0.000 2.181 135 Y HA -0.171 4.381 4.550 0.003 0.000 0.288 135 Y C 2.121 177.999 175.900 -0.037 0.000 1.146 135 Y CA 2.158 60.227 58.100 -0.051 0.000 1.164 135 Y CB -0.210 38.235 38.460 -0.025 0.000 0.982 135 Y HN 0.453 nan 8.280 nan 0.000 0.515 136 E N -0.209 119.886 120.200 -0.174 0.000 2.418 136 E HA -0.046 4.305 4.350 0.003 0.000 0.197 136 E C 1.888 178.387 176.600 -0.169 0.000 1.026 136 E CA 0.602 56.879 56.400 -0.206 0.000 0.862 136 E CB -0.116 29.549 29.700 -0.057 0.000 0.799 136 E HN 0.560 nan 8.360 nan 0.000 0.518 137 A N 0.887 123.627 122.820 -0.134 0.000 2.251 137 A HA 0.121 4.443 4.320 0.003 0.000 0.209 137 A C 1.049 178.647 177.584 0.025 0.000 1.187 137 A CA -0.036 52.020 52.037 0.032 0.000 0.823 137 A CB -0.046 19.106 19.000 0.253 0.000 0.846 137 A HN 0.047 nan 8.150 nan 0.000 0.486 138 L N 0.995 122.152 121.223 -0.110 0.000 2.439 138 L HA 0.252 4.594 4.340 0.003 0.000 0.261 138 L C 1.020 177.807 176.870 -0.137 0.000 1.153 138 L CA -0.488 54.258 54.840 -0.157 0.000 0.808 138 L CB 1.234 43.202 42.059 -0.153 0.000 1.126 138 L HN 0.379 nan 8.230 nan 0.000 0.460 139 S N 0.300 115.932 115.700 -0.115 0.000 2.617 139 S HA 0.168 4.640 4.470 0.003 0.000 0.269 139 S C 1.144 175.736 174.600 -0.013 0.000 1.292 139 S CA -0.963 57.200 58.200 -0.061 0.000 1.010 139 S CB 1.543 64.705 63.200 -0.063 0.000 0.944 139 S HN 0.343 nan 8.310 nan 0.000 0.536 140 V N 2.186 122.093 119.914 -0.013 0.000 2.317 140 V HA -0.132 3.990 4.120 0.003 0.000 0.251 140 V C -0.726 175.388 176.094 0.033 0.000 1.065 140 V CA 2.108 64.409 62.300 0.002 0.000 1.049 140 V CB -1.960 29.868 31.823 0.008 0.000 0.651 140 V HN 0.751 nan 8.190 nan 0.000 0.450 141 P HA -0.073 nan 4.420 nan 0.000 0.221 141 P C 1.490 178.829 177.300 0.065 0.000 1.150 141 P CA 1.225 64.363 63.100 0.062 0.000 0.800 141 P CB -0.063 31.686 31.700 0.081 0.000 0.787 142 F N -0.452 119.441 119.950 -0.095 0.000 2.335 142 F HA 0.056 4.584 4.527 0.003 0.000 0.296 142 F C 2.269 178.036 175.800 -0.055 0.000 1.091 142 F CA 0.916 58.859 58.000 -0.095 0.000 1.399 142 F CB -0.395 38.524 39.000 -0.134 0.000 1.067 142 F HN -0.241 nan 8.300 nan 0.000 0.520 143 R N -0.043 120.502 120.500 0.076 0.000 2.073 143 R HA -0.170 4.172 4.340 0.003 0.000 0.234 143 R C 2.032 178.395 176.300 0.104 0.000 1.134 143 R CA 1.632 57.764 56.100 0.054 0.000 0.952 143 R CB -0.545 29.711 30.300 -0.073 0.000 0.850 143 R HN 0.377 nan 8.270 nan 0.000 0.433 144 Q N 0.424 120.254 119.800 0.050 0.000 2.224 144 Q HA -0.064 4.278 4.340 0.003 0.000 0.203 144 Q C 2.183 178.171 176.000 -0.020 0.000 0.970 144 Q CA 0.694 56.517 55.803 0.033 0.000 0.865 144 Q CB 0.022 28.774 28.738 0.024 0.000 0.922 144 Q HN 0.357 nan 8.270 nan 0.000 0.445 145 L N 0.543 121.721 121.223 -0.076 0.000 2.007 145 L HA -0.118 4.224 4.340 0.003 0.000 0.205 145 L C 1.970 178.771 176.870 -0.114 0.000 1.073 145 L CA 1.392 56.143 54.840 -0.148 0.000 0.744 145 L CB -0.225 41.634 42.059 -0.333 0.000 0.898 145 L HN 0.294 nan 8.230 nan 0.000 0.435 146 L N -0.199 120.976 121.223 -0.080 0.000 2.291 146 L HA -0.043 4.299 4.340 0.003 0.000 0.214 146 L C 1.042 177.851 176.870 -0.102 0.000 1.120 146 L CA -0.026 54.788 54.840 -0.043 0.000 0.799 146 L CB -0.349 41.744 42.059 0.057 0.000 0.925 146 L HN 0.143 nan 8.230 nan 0.000 0.446 147 S N 0.408 116.029 115.700 -0.131 0.000 2.443 147 S HA 0.391 4.862 4.470 0.003 0.000 0.284 147 S C 1.030 175.401 174.600 -0.382 0.000 1.206 147 S CA 0.507 58.455 58.200 -0.421 0.000 1.074 147 S CB 0.828 63.892 63.200 -0.226 0.000 0.963 147 S HN 0.566 nan 8.310 nan 0.000 0.501 148 G N 2.687 111.181 108.800 -0.510 0.000 2.278 148 G HA2 -0.177 3.785 3.960 0.003 0.000 0.210 148 G HA3 -0.177 3.785 3.960 0.003 0.000 0.210 148 G C 0.064 174.945 174.900 -0.031 0.000 1.000 148 G CA -0.608 44.428 45.100 -0.106 0.000 0.635 148 G HN 0.555 nan 8.290 nan 0.000 0.495 149 L N 0.678 121.862 121.223 -0.065 0.000 2.464 149 L HA 0.606 4.948 4.340 0.003 0.000 0.264 149 L C 1.056 177.946 176.870 0.033 0.000 1.199 149 L CA -0.206 54.628 54.840 -0.011 0.000 0.818 149 L CB 0.563 42.608 42.059 -0.024 0.000 1.102 149 L HN 0.195 nan 8.230 nan 0.000 0.473 150 R N 0.625 121.162 120.500 0.062 0.000 2.803 150 R HA 0.806 5.148 4.340 0.003 0.000 0.276 150 R C -1.125 175.242 176.300 0.111 0.000 0.978 150 R CA -0.706 55.461 56.100 0.111 0.000 0.939 150 R CB 2.114 32.477 30.300 0.106 0.000 1.179 150 R HN 0.729 nan 8.270 nan 0.000 0.472 151 A N 1.033 123.957 122.820 0.172 0.000 2.454 151 A HA 0.378 4.699 4.320 0.003 0.000 0.302 151 A C -1.134 176.539 177.584 0.148 0.000 1.079 151 A CA -0.684 51.424 52.037 0.120 0.000 0.731 151 A CB 1.643 20.690 19.000 0.079 0.000 1.299 151 A HN 0.776 nan 8.150 nan 0.000 0.413 152 E N 1.221 121.454 120.200 0.055 0.000 2.283 152 E HA 0.304 4.656 4.350 0.003 0.000 0.278 152 E C -1.029 175.567 176.600 -0.005 0.000 1.027 152 E CA -0.329 56.116 56.400 0.075 0.000 0.843 152 E CB 0.442 30.176 29.700 0.057 0.000 1.062 152 E HN 0.700 nan 8.360 nan 0.000 0.401 153 H N 3.838 122.987 119.070 0.132 0.000 2.638 153 H HA 0.198 4.756 4.556 0.003 0.000 0.317 153 H C -1.104 174.333 175.328 0.182 0.000 1.006 153 H CA -0.727 55.444 56.048 0.204 0.000 1.222 153 H CB 1.365 31.275 29.762 0.247 0.000 1.419 153 H HN 0.521 nan 8.280 nan 0.000 0.489 154 D N 2.495 123.056 120.400 0.268 0.000 2.256 154 D HA 0.011 4.653 4.640 0.003 0.000 0.246 154 D C 0.515 176.930 176.300 0.192 0.000 1.042 154 D CA -0.583 53.529 54.000 0.187 0.000 0.841 154 D CB 1.501 42.383 40.800 0.136 0.000 1.223 154 D HN 0.309 nan 8.370 nan 0.000 0.470 155 F N 3.638 123.444 119.950 -0.240 0.000 2.146 155 F HA -0.039 4.490 4.527 0.003 0.000 0.298 155 F C 2.019 177.654 175.800 -0.276 0.000 1.096 155 F CA 1.268 58.908 58.000 -0.599 0.000 1.275 155 F CB 0.291 38.717 39.000 -0.957 0.000 1.008 155 F HN 0.345 nan 8.300 nan 0.000 0.480 156 R N 0.182 120.721 120.500 0.065 0.000 2.285 156 R HA -0.135 4.206 4.340 0.003 0.000 0.213 156 R C 2.098 178.490 176.300 0.153 0.000 1.068 156 R CA 0.997 57.199 56.100 0.169 0.000 1.004 156 R CB -0.319 30.126 30.300 0.241 0.000 0.873 156 R HN 0.311 nan 8.270 nan 0.000 0.467 157 K N -0.055 120.405 120.400 0.100 0.000 2.167 157 K HA 0.006 4.328 4.320 0.003 0.000 0.203 157 K C 1.870 178.488 176.600 0.031 0.000 1.052 157 K CA 0.987 57.327 56.287 0.089 0.000 0.956 157 K CB 0.159 32.715 32.500 0.094 0.000 0.735 157 K HN -0.041 nan 8.250 nan 0.000 0.451 158 S N -0.516 115.166 115.700 -0.031 0.000 2.456 158 S HA 0.198 4.670 4.470 0.003 0.000 0.224 158 S C 0.152 175.016 174.600 0.439 0.000 1.035 158 S CA -0.156 58.040 58.200 -0.007 0.000 0.940 158 S CB 0.221 63.255 63.200 -0.276 0.000 0.799 158 S HN 0.250 nan 8.310 nan 0.000 0.508 159 F N 2.646 122.528 119.950 -0.114 0.000 2.371 159 F HA 0.387 4.916 4.527 0.003 0.000 0.343 159 F C -2.762 173.219 175.800 0.300 0.000 1.150 159 F CA -2.594 55.439 58.000 0.054 0.000 1.220 159 F CB 1.106 39.983 39.000 -0.205 0.000 1.475 159 F HN -0.024 nan 8.300 nan 0.000 0.521 160 P HA -0.025 nan 4.420 nan 0.000 0.268 160 P C 0.805 178.117 177.300 0.019 0.000 1.205 160 P CA 0.196 63.389 63.100 0.156 0.000 0.771 160 P CB 0.980 32.604 31.700 -0.127 0.000 0.858 161 E N 2.545 122.659 120.200 -0.143 0.000 2.153 161 E HA -0.246 4.106 4.350 0.003 0.000 0.194 161 E C 1.262 177.506 176.600 -0.594 0.000 0.988 161 E CA 1.067 56.886 56.400 -0.968 0.000 0.811 161 E CB -0.413 28.644 29.700 -1.073 0.000 0.746 161 E HN 0.603 nan 8.360 nan 0.000 0.466 162 Y N 0.319 120.437 120.300 -0.302 0.000 2.574 162 Y HA 0.048 4.600 4.550 0.003 0.000 0.294 162 Y C 1.107 176.847 175.900 -0.267 0.000 1.142 162 Y CA 0.768 58.729 58.100 -0.233 0.000 1.314 162 Y CB -0.044 38.336 38.460 -0.133 0.000 0.991 162 Y HN -0.126 nan 8.280 nan 0.000 0.555 163 K N -0.656 119.318 120.400 -0.711 0.000 2.358 163 K HA 0.139 4.461 4.320 0.003 0.000 0.197 163 K C -0.868 175.121 176.600 -1.020 0.000 1.025 163 K CA 0.057 55.852 56.287 -0.820 0.000 1.104 163 K CB 0.165 32.053 32.500 -1.019 0.000 0.855 163 K HN 0.355 nan 8.250 nan 0.000 0.531 164 Y N 0.058 120.130 120.300 -0.381 0.000 2.517 164 Y HA 0.269 4.821 4.550 0.003 0.000 0.330 164 Y C 1.023 176.721 175.900 -0.335 0.000 0.917 164 Y CA -0.543 57.361 58.100 -0.326 0.000 1.131 164 Y CB 0.693 38.928 38.460 -0.375 0.000 1.175 164 Y HN -0.100 nan 8.280 nan 0.000 0.620 165 R N -0.401 120.035 120.500 -0.108 0.000 2.469 165 R HA 0.162 4.504 4.340 0.003 0.000 0.250 165 R C 1.122 177.490 176.300 0.113 0.000 0.909 165 R CA 0.225 56.388 56.100 0.105 0.000 1.050 165 R CB 0.473 30.811 30.300 0.064 0.000 1.256 165 R HN 0.132 nan 8.270 nan 0.000 0.550 166 K N 0.615 121.034 120.400 0.031 0.000 1.975 166 K HA -0.131 4.191 4.320 0.003 0.000 0.230 166 K C 0.743 177.374 176.600 0.052 0.000 1.044 166 K CA 2.210 58.512 56.287 0.025 0.000 1.022 166 K CB -0.695 31.805 32.500 0.001 0.000 0.739 166 K HN 0.269 nan 8.250 nan 0.000 0.446 167 T N -1.064 113.528 114.554 0.064 0.000 2.856 167 T HA 0.140 4.492 4.350 0.003 0.000 0.292 167 T C 0.874 175.633 174.700 0.098 0.000 0.980 167 T CA -0.589 61.549 62.100 0.064 0.000 1.091 167 T CB 1.617 70.521 68.868 0.059 0.000 0.936 167 T HN 0.360 nan 8.240 nan 0.000 0.503 168 E N 1.365 121.601 120.200 0.060 0.000 2.401 168 E HA -0.173 4.179 4.350 0.003 0.000 0.199 168 E C 1.403 178.067 176.600 0.107 0.000 1.023 168 E CA 1.057 57.485 56.400 0.047 0.000 0.859 168 E CB 0.054 29.739 29.700 -0.025 0.000 0.780 168 E HN 0.868 nan 8.360 nan 0.000 0.523 169 E N 0.902 121.163 120.200 0.102 0.000 2.001 169 E HA -0.193 4.159 4.350 0.003 0.000 0.193 169 E C 0.858 177.550 176.600 0.153 0.000 0.994 169 E CA 1.261 57.723 56.400 0.105 0.000 0.815 169 E CB -0.186 29.562 29.700 0.079 0.000 0.770 169 E HN 0.430 nan 8.360 nan 0.000 0.453 170 E N 0.921 121.219 120.200 0.163 0.000 2.975 170 E HA -0.088 4.263 4.350 0.003 0.000 0.301 170 E C 0.541 177.304 176.600 0.271 0.000 1.554 170 E CA 0.318 56.839 56.400 0.203 0.000 1.716 170 E CB 0.001 29.821 29.700 0.200 0.000 1.365 170 E HN 0.306 nan 8.360 nan 0.000 0.469 171 H N 0.293 119.469 119.070 0.176 0.000 3.881 171 H HA 0.043 4.601 4.556 0.003 0.000 0.256 171 H C 1.212 176.699 175.328 0.266 0.000 1.069 171 H CA 0.539 56.700 56.048 0.188 0.000 1.145 171 H CB 0.770 30.586 29.762 0.091 0.000 1.445 171 H HN 0.370 nan 8.280 nan 0.000 0.700 172 Q N 1.626 121.640 119.800 0.356 0.000 2.373 172 Q HA 0.073 4.415 4.340 0.003 0.000 0.210 172 Q C 2.096 178.202 176.000 0.177 0.000 0.913 172 Q CA 0.862 56.818 55.803 0.256 0.000 0.911 172 Q CB 0.074 28.907 28.738 0.157 0.000 1.040 172 Q HN 0.500 nan 8.270 nan 0.000 0.521 173 R N -1.542 119.057 120.500 0.166 0.000 2.276 173 R HA -0.002 4.340 4.340 0.003 0.000 0.203 173 R C 1.591 177.938 176.300 0.078 0.000 1.017 173 R CA 0.839 56.993 56.100 0.090 0.000 1.010 173 R CB -0.630 29.719 30.300 0.081 0.000 0.900 173 R HN 0.316 nan 8.270 nan 0.000 0.469 174 W N 2.184 123.465 121.300 -0.033 0.000 2.539 174 W HA 0.143 4.805 4.660 0.002 0.000 0.299 174 W C 1.966 178.460 176.519 -0.042 0.000 1.165 174 W CA 0.692 57.992 57.345 -0.075 0.000 1.400 174 W CB 0.096 29.500 29.460 -0.094 0.000 1.123 174 W HN -0.209 nan 8.180 nan 0.000 0.533 175 R N 0.371 120.988 120.500 0.194 0.000 2.117 175 R HA -0.184 4.158 4.340 0.003 0.000 0.243 175 R C 2.369 178.558 176.300 -0.186 0.000 1.143 175 R CA 2.215 58.313 56.100 -0.004 0.000 0.968 175 R CB -0.857 29.579 30.300 0.227 0.000 0.863 175 R HN 0.463 nan 8.270 nan 0.000 0.444 176 E N 0.849 120.976 120.200 -0.121 0.000 2.072 176 E HA -0.054 4.298 4.350 0.003 0.000 0.191 176 E C 1.961 178.394 176.600 -0.278 0.000 0.985 176 E CA 1.111 57.420 56.400 -0.150 0.000 0.801 176 E CB -0.555 29.098 29.700 -0.078 0.000 0.750 176 E HN 0.501 nan 8.360 nan 0.000 0.452 177 A N 0.533 123.135 122.820 -0.363 0.000 1.877 177 A HA -0.014 4.308 4.320 0.003 0.000 0.216 177 A C 2.689 179.775 177.584 -0.829 0.000 1.186 177 A CA 1.822 53.513 52.037 -0.578 0.000 0.620 177 A CB -0.653 18.026 19.000 -0.534 0.000 0.822 177 A HN 0.512 nan 8.150 nan 0.000 0.443 178 V N -0.296 119.134 119.914 -0.807 0.000 2.688 178 V HA -0.234 3.888 4.120 0.003 0.000 0.256 178 V C 2.800 178.604 176.094 -0.483 0.000 1.084 178 V CA 1.830 63.694 62.300 -0.727 0.000 1.103 178 V CB -1.091 30.221 31.823 -0.852 0.000 0.688 178 V HN 0.633 nan 8.190 nan 0.000 0.480 179 A N 0.109 122.694 122.820 -0.391 0.000 1.943 179 A HA -0.047 4.275 4.320 0.003 0.000 0.213 179 A C 2.131 179.566 177.584 -0.249 0.000 1.181 179 A CA 1.237 53.120 52.037 -0.257 0.000 0.653 179 A CB -0.272 18.619 19.000 -0.182 0.000 0.833 179 A HN 0.420 nan 8.150 nan 0.000 0.451 180 K N 0.935 121.153 120.400 -0.304 0.000 2.486 180 K HA 0.037 4.359 4.320 0.003 0.000 0.194 180 K C -0.550 175.876 176.600 -0.289 0.000 1.033 180 K CA 0.569 56.702 56.287 -0.257 0.000 1.004 180 K CB -0.109 32.242 32.500 -0.247 0.000 0.798 180 K HN 0.395 nan 8.250 nan 0.000 0.495 181 N N 1.701 120.158 118.700 -0.405 0.000 2.707 181 N HA 0.230 4.972 4.740 0.003 0.000 0.249 181 N C -2.897 172.432 175.510 -0.301 0.000 1.299 181 N CA -1.128 51.691 53.050 -0.384 0.000 0.769 181 N CB 1.826 39.874 38.487 -0.731 0.000 1.236 181 N HN 0.033 nan 8.380 nan 0.000 0.524 182 P HA 0.368 nan 4.420 nan 0.000 0.276 182 P C -2.503 174.765 177.300 -0.053 0.000 1.244 182 P CA -1.227 61.805 63.100 -0.114 0.000 0.801 182 P CB 0.104 31.753 31.700 -0.084 0.000 1.006 183 P HA 0.125 nan 4.420 nan 0.000 0.266 183 P C -0.709 176.606 177.300 0.023 0.000 1.195 183 P CA 0.441 63.558 63.100 0.029 0.000 0.768 183 P CB 0.202 31.922 31.700 0.034 0.000 0.838 184 L N 0.609 121.858 121.223 0.043 0.000 2.491 184 L HA 0.635 4.977 4.340 0.003 0.000 0.254 184 L C -1.723 175.129 176.870 -0.030 0.000 1.048 184 L CA -1.228 53.601 54.840 -0.018 0.000 0.855 184 L CB 1.417 43.436 42.059 -0.066 0.000 1.466 184 L HN 0.093 nan 8.230 nan 0.000 0.409 185 L N 0.872 122.032 121.223 -0.104 0.000 2.334 185 L HA 0.699 5.041 4.340 0.003 0.000 0.270 185 L C -0.661 176.080 176.870 -0.216 0.000 1.018 185 L CA -0.747 54.067 54.840 -0.043 0.000 0.811 185 L CB 1.504 43.584 42.059 0.033 0.000 1.271 185 L HN 0.577 nan 8.230 nan 0.000 0.443 186 H N -0.818 118.414 119.070 0.269 0.000 3.017 186 H HA 0.367 4.925 4.556 0.003 0.000 0.346 186 H C -2.577 172.912 175.328 0.268 0.000 1.286 186 H CA -1.950 54.246 56.048 0.247 0.000 1.120 186 H CB 2.160 32.070 29.762 0.247 0.000 1.860 186 H HN 0.254 nan 8.280 nan 0.000 0.542 187 P HA 0.011 nan 4.420 nan 0.000 0.271 187 P C 0.973 178.440 177.300 0.278 0.000 1.218 187 P CA -0.050 63.197 63.100 0.245 0.000 0.780 187 P CB 1.129 32.935 31.700 0.178 0.000 0.901 188 V N 2.606 122.612 119.914 0.153 0.000 2.719 188 V HA -0.055 4.067 4.120 0.003 0.000 0.252 188 V C 0.816 176.977 176.094 0.112 0.000 1.065 188 V CA 1.306 63.697 62.300 0.151 0.000 1.086 188 V CB 0.119 31.982 31.823 0.066 0.000 0.700 188 V HN 0.293 nan 8.190 nan 0.000 0.467 189 V N 1.221 121.116 119.914 -0.032 0.000 2.376 189 V HA 0.405 4.527 4.120 0.003 0.000 0.287 189 V C -0.014 176.036 176.094 -0.073 0.000 1.015 189 V CA -0.685 61.533 62.300 -0.135 0.000 0.834 189 V CB 1.550 33.142 31.823 -0.384 0.000 1.001 189 V HN 0.315 nan 8.190 nan 0.000 0.428 190 R N 2.774 123.227 120.500 -0.079 0.000 2.312 190 R HA 0.499 4.841 4.340 0.003 0.000 0.311 190 R C -0.341 175.807 176.300 -0.253 0.000 1.004 190 R CA -0.309 55.654 56.100 -0.228 0.000 0.902 190 R CB 1.174 31.134 30.300 -0.568 0.000 1.073 190 R HN 0.666 nan 8.270 nan 0.000 0.457 191 T N 4.452 118.798 114.554 -0.347 0.000 2.729 191 T HA 0.037 4.389 4.350 0.003 0.000 0.296 191 T C -0.268 174.139 174.700 -0.489 0.000 0.928 191 T CA -0.277 61.617 62.100 -0.345 0.000 1.045 191 T CB 0.098 68.772 68.868 -0.323 0.000 0.902 191 T HN 0.410 nan 8.240 nan 0.000 0.500 192 H N 5.771 124.656 119.070 -0.308 0.000 3.107 192 H HA 0.042 4.600 4.556 0.003 0.000 0.301 192 H C -1.779 173.434 175.328 -0.191 0.000 0.981 192 H CA -1.662 54.239 56.048 -0.245 0.000 1.443 192 H CB 1.159 30.842 29.762 -0.131 0.000 1.479 192 H HN 0.346 nan 8.280 nan 0.000 0.564 193 P HA -0.175 nan 4.420 nan 0.000 0.218 193 P C 1.142 178.604 177.300 0.270 0.000 1.146 193 P CA 0.919 64.092 63.100 0.121 0.000 0.813 193 P CB 0.481 32.208 31.700 0.045 0.000 0.778 194 V N -1.133 119.060 119.914 0.466 0.000 2.743 194 V HA -0.039 4.083 4.120 0.003 0.000 0.237 194 V C 2.327 178.475 176.094 0.090 0.000 1.113 194 V CA 1.635 64.086 62.300 0.251 0.000 1.141 194 V CB -1.015 30.953 31.823 0.242 0.000 0.873 194 V HN 0.161 nan 8.190 nan 0.000 0.486 195 S N 0.536 116.199 115.700 -0.061 0.000 2.470 195 S HA 0.195 4.667 4.470 0.003 0.000 0.225 195 S C 1.787 176.377 174.600 -0.017 0.000 1.006 195 S CA 0.966 59.102 58.200 -0.107 0.000 0.934 195 S CB 0.351 63.395 63.200 -0.261 0.000 0.778 195 S HN 1.327 nan 8.310 nan 0.000 0.517 196 G N 1.370 110.196 108.800 0.044 0.000 2.148 196 G HA2 -0.261 3.701 3.960 0.003 0.000 0.254 196 G HA3 -0.261 3.701 3.960 0.003 0.000 0.254 196 G C -0.035 174.869 174.900 0.008 0.000 0.981 196 G CA 0.324 45.445 45.100 0.034 0.000 0.670 196 G HN 0.564 nan 8.290 nan 0.000 0.528 197 K N 0.506 120.909 120.400 0.005 0.000 2.270 197 K HA 0.317 4.639 4.320 0.003 0.000 0.276 197 K C 0.471 177.052 176.600 -0.032 0.000 1.023 197 K CA -0.330 55.956 56.287 -0.002 0.000 0.955 197 K CB 0.562 33.057 32.500 -0.008 0.000 0.975 197 K HN 0.214 nan 8.250 nan 0.000 0.471 198 Q N 0.675 120.429 119.800 -0.077 0.000 2.259 198 Q HA 0.527 4.869 4.340 0.003 0.000 0.246 198 Q C -0.621 175.197 176.000 -0.302 0.000 0.920 198 Q CA -0.368 55.276 55.803 -0.264 0.000 0.895 198 Q CB 1.845 30.277 28.738 -0.511 0.000 1.220 198 Q HN 0.697 nan 8.270 nan 0.000 0.439 199 A N 1.932 124.566 122.820 -0.309 0.000 2.589 199 A HA 0.524 4.846 4.320 0.003 0.000 0.296 199 A C -1.026 176.545 177.584 -0.022 0.000 1.062 199 A CA -0.766 51.209 52.037 -0.103 0.000 0.686 199 A CB 0.997 20.002 19.000 0.007 0.000 1.282 199 A HN 0.618 nan 8.150 nan 0.000 0.404 200 L N 1.165 122.454 121.223 0.110 0.000 2.455 200 L HA 0.237 4.579 4.340 0.003 0.000 0.272 200 L C -0.268 176.753 176.870 0.252 0.000 1.174 200 L CA 0.344 55.287 54.840 0.171 0.000 0.869 200 L CB 0.282 42.444 42.059 0.172 0.000 1.130 200 L HN 0.729 nan 8.230 nan 0.000 0.474 201 F N 4.790 124.784 119.950 0.074 0.000 2.623 201 F HA 0.373 4.902 4.527 0.003 0.000 0.361 201 F C -0.294 175.636 175.800 0.218 0.000 1.469 201 F CA -0.744 57.318 58.000 0.103 0.000 1.126 201 F CB 0.593 39.615 39.000 0.036 0.000 1.221 201 F HN 0.105 nan 8.300 nan 0.000 0.536 202 V N 0.432 120.400 119.914 0.090 0.000 3.001 202 V HA 0.784 4.906 4.120 0.003 0.000 0.314 202 V C -1.148 175.036 176.094 0.149 0.000 1.099 202 V CA -0.869 61.514 62.300 0.138 0.000 0.989 202 V CB 1.972 33.911 31.823 0.194 0.000 1.040 202 V HN 0.503 nan 8.190 nan 0.000 0.434 203 N N -0.500 118.315 118.700 0.192 0.000 2.367 203 N HA 0.293 5.035 4.740 0.003 0.000 0.278 203 N C 0.041 175.503 175.510 -0.079 0.000 1.117 203 N CA -0.243 52.865 53.050 0.098 0.000 0.867 203 N CB 1.782 40.311 38.487 0.070 0.000 1.649 203 N HN 0.897 nan 8.380 nan 0.000 0.479 204 E N 0.496 120.389 120.200 -0.511 0.000 2.516 204 E HA 0.003 4.355 4.350 0.003 0.000 0.199 204 E C 0.987 177.310 176.600 -0.462 0.000 1.069 204 E CA 0.577 56.364 56.400 -1.022 0.000 0.876 204 E CB -0.296 28.421 29.700 -1.637 0.000 0.843 204 E HN 0.767 nan 8.360 nan 0.000 0.530 205 G N 0.396 108.998 108.800 -0.330 0.000 2.403 205 G HA2 -0.133 3.829 3.960 0.003 0.000 0.216 205 G HA3 -0.133 3.829 3.960 0.003 0.000 0.216 205 G C 0.884 175.396 174.900 -0.647 0.000 1.154 205 G CA 0.528 45.312 45.100 -0.527 0.000 0.784 205 G HN 0.299 nan 8.290 nan 0.000 0.538 206 F N 0.110 120.083 119.950 0.037 0.000 2.699 206 F HA 0.276 4.805 4.527 0.003 0.000 0.295 206 F C 1.096 176.915 175.800 0.032 0.000 1.052 206 F CA -0.481 57.576 58.000 0.095 0.000 1.239 206 F CB -0.311 38.844 39.000 0.259 0.000 1.018 206 F HN -0.246 nan 8.300 nan 0.000 0.627 207 T N 1.366 115.982 114.554 0.104 0.000 2.817 207 T HA 0.157 4.509 4.350 0.003 0.000 0.295 207 T C 1.368 176.134 174.700 0.110 0.000 0.958 207 T CA 0.822 62.871 62.100 -0.084 0.000 1.157 207 T CB 0.862 69.718 68.868 -0.020 0.000 0.898 207 T HN 0.370 nan 8.240 nan 0.000 0.536 208 T N 0.999 115.590 114.554 0.062 0.000 3.015 208 T HA 0.241 4.593 4.350 0.003 0.000 0.250 208 T C 0.569 175.324 174.700 0.092 0.000 1.057 208 T CA -0.437 61.728 62.100 0.110 0.000 1.066 208 T CB 0.181 69.106 68.868 0.096 0.000 0.959 208 T HN 0.822 nan 8.240 nan 0.000 0.488 209 R N -0.227 120.301 120.500 0.047 0.000 3.062 209 R HA 0.403 4.745 4.340 0.003 0.000 0.279 209 R C -1.953 174.355 176.300 0.015 0.000 1.003 209 R CA -1.039 55.078 56.100 0.028 0.000 0.872 209 R CB 0.107 30.429 30.300 0.036 0.000 1.280 209 R HN -0.006 nan 8.270 nan 0.000 0.516 210 I N 3.686 124.259 120.570 0.005 0.000 2.352 210 I HA 0.082 4.254 4.170 0.003 0.000 0.290 210 I C 1.841 177.968 176.117 0.016 0.000 1.036 210 I CA -0.549 60.758 61.300 0.011 0.000 1.336 210 I CB 1.370 39.365 38.000 -0.008 0.000 1.407 210 I HN 0.750 nan 8.210 nan 0.000 0.497 211 V N 1.751 121.682 119.914 0.028 0.000 2.951 211 V HA -0.020 4.102 4.120 0.003 0.000 0.255 211 V C 1.212 177.317 176.094 0.018 0.000 1.088 211 V CA 0.964 63.280 62.300 0.026 0.000 1.109 211 V CB -0.473 31.370 31.823 0.034 0.000 0.724 211 V HN 0.614 nan 8.190 nan 0.000 0.471 212 D N 1.540 121.950 120.400 0.015 0.000 2.363 212 D HA 0.121 4.763 4.640 0.003 0.000 0.226 212 D C 0.753 177.049 176.300 -0.006 0.000 1.020 212 D CA 1.182 55.187 54.000 0.007 0.000 0.892 212 D CB 0.749 41.553 40.800 0.008 0.000 0.900 212 D HN 0.671 nan 8.370 nan 0.000 0.531 213 V N -3.044 116.865 119.914 -0.009 0.000 3.156 213 V HA 0.532 4.654 4.120 0.003 0.000 0.310 213 V C 0.225 176.313 176.094 -0.010 0.000 1.234 213 V CA -1.104 61.185 62.300 -0.019 0.000 1.065 213 V CB 1.454 33.255 31.823 -0.036 0.000 1.088 213 V HN 0.007 nan 8.190 nan 0.000 0.451 214 S N -0.767 114.925 115.700 -0.013 0.000 2.589 214 S HA 0.184 4.656 4.470 0.003 0.000 0.265 214 S C 1.013 175.612 174.600 -0.001 0.000 1.342 214 S CA 0.725 58.922 58.200 -0.005 0.000 1.005 214 S CB 0.722 63.918 63.200 -0.007 0.000 0.909 214 S HN 1.137 nan 8.310 nan 0.000 0.555 215 E N 1.098 121.302 120.200 0.006 0.000 2.058 215 E HA -0.216 4.136 4.350 0.003 0.000 0.194 215 E C 1.521 178.127 176.600 0.010 0.000 0.997 215 E CA 1.142 57.549 56.400 0.012 0.000 0.801 215 E CB -0.118 29.593 29.700 0.018 0.000 0.746 215 E HN 0.576 nan 8.360 nan 0.000 0.450 216 K N 0.600 121.005 120.400 0.008 0.000 2.057 216 K HA -0.149 4.173 4.320 0.003 0.000 0.207 216 K C 2.093 178.693 176.600 -0.000 0.000 1.049 216 K CA 1.375 57.666 56.287 0.007 0.000 0.931 216 K CB -0.263 32.241 32.500 0.006 0.000 0.714 216 K HN 0.303 nan 8.250 nan 0.000 0.440 217 E N 0.525 120.719 120.200 -0.010 0.000 2.110 217 E HA -0.146 4.206 4.350 0.003 0.000 0.193 217 E C 2.095 178.679 176.600 -0.026 0.000 0.988 217 E CA 1.178 57.563 56.400 -0.024 0.000 0.804 217 E CB -0.032 29.647 29.700 -0.035 0.000 0.745 217 E HN 0.149 nan 8.360 nan 0.000 0.458 218 S N 0.426 116.115 115.700 -0.019 0.000 2.355 218 S HA -0.193 4.279 4.470 0.003 0.000 0.222 218 S C 1.788 176.370 174.600 -0.031 0.000 1.031 218 S CA 1.210 59.395 58.200 -0.025 0.000 0.993 218 S CB -0.090 63.104 63.200 -0.010 0.000 0.859 218 S HN 0.218 nan 8.310 nan 0.000 0.453 219 E N 0.634 120.830 120.200 -0.007 0.000 2.118 219 E HA -0.127 4.224 4.350 0.003 0.000 0.195 219 E C 2.304 178.904 176.600 0.000 0.000 0.992 219 E CA 1.105 57.507 56.400 0.003 0.000 0.804 219 E CB -0.279 29.437 29.700 0.026 0.000 0.741 219 E HN 0.638 nan 8.360 nan 0.000 0.458 220 A N 0.933 123.759 122.820 0.009 0.000 1.897 220 A HA -0.097 4.225 4.320 0.003 0.000 0.215 220 A C 2.156 179.776 177.584 0.061 0.000 1.181 220 A CA 0.760 52.817 52.037 0.033 0.000 0.620 220 A CB -0.435 18.579 19.000 0.023 0.000 0.821 220 A HN 0.107 nan 8.150 nan 0.000 0.443 221 L N -0.608 120.631 121.223 0.026 0.000 2.027 221 L HA -0.148 4.193 4.340 0.003 0.000 0.206 221 L C 2.560 179.436 176.870 0.011 0.000 1.074 221 L CA 1.108 55.990 54.840 0.070 0.000 0.745 221 L CB -0.544 41.512 42.059 -0.006 0.000 0.898 221 L HN 0.369 nan 8.230 nan 0.000 0.433 222 L N -0.455 120.652 121.223 -0.193 0.000 2.093 222 L HA -0.170 4.172 4.340 0.003 0.000 0.208 222 L C 3.097 179.581 176.870 -0.643 0.000 1.085 222 L CA 1.205 55.666 54.840 -0.632 0.000 0.755 222 L CB -0.914 40.707 42.059 -0.731 0.000 0.904 222 L HN 0.361 nan 8.230 nan 0.000 0.435 223 S N 0.335 115.917 115.700 -0.198 0.000 2.370 223 S HA -0.282 4.190 4.470 0.003 0.000 0.226 223 S C 1.930 176.558 174.600 0.046 0.000 1.033 223 S CA 1.789 59.988 58.200 -0.002 0.000 1.011 223 S CB -0.608 nan 63.200 nan 0.000 0.852 223 S HN 0.338 nan 8.310 nan 0.000 0.457 224 F N 1.800 121.723 119.950 -0.044 0.000 2.084 224 F HA 0.040 4.569 4.527 0.003 0.000 0.296 224 F C 1.893 177.714 175.800 0.035 0.000 1.111 224 F CA 1.145 59.151 58.000 0.011 0.000 1.224 224 F CB -0.496 38.529 39.000 0.040 0.000 0.991 224 F HN 0.200 nan 8.300 nan 0.000 0.471 225 L N -0.824 120.202 121.223 -0.327 0.000 2.046 225 L HA -0.226 4.116 4.340 0.003 0.000 0.208 225 L C 2.476 179.276 176.870 -0.117 0.000 1.077 225 L CA 0.981 55.626 54.840 -0.325 0.000 0.747 225 L CB -0.892 41.090 42.059 -0.130 0.000 0.896 225 L HN 0.103 nan 8.230 nan 0.000 0.432 226 F N 0.122 120.021 119.950 -0.085 0.000 2.333 226 F HA -0.142 4.386 4.527 0.003 0.000 0.300 226 F C 2.412 178.136 175.800 -0.127 0.000 1.083 226 F CA 0.734 58.690 58.000 -0.072 0.000 1.395 226 F CB -1.181 37.817 39.000 -0.003 0.000 1.056 226 F HN 0.040 nan 8.300 nan 0.000 0.529 227 A N -1.002 121.829 122.820 0.019 0.000 1.887 227 A HA -0.112 4.210 4.320 0.003 0.000 0.212 227 A C 2.009 179.513 177.584 -0.132 0.000 1.198 227 A CA 1.072 53.079 52.037 -0.050 0.000 0.628 227 A CB -1.085 17.904 19.000 -0.019 0.000 0.847 227 A HN 0.383 nan 8.150 nan 0.000 0.449 228 H N 1.150 119.997 119.070 -0.373 0.000 2.390 228 H HA -0.166 4.392 4.556 0.003 0.000 0.298 228 H C 1.605 176.905 175.328 -0.046 0.000 1.106 228 H CA 2.153 58.006 56.048 -0.325 0.000 1.297 228 H CB -0.328 28.979 29.762 -0.759 0.000 1.375 228 H HN 0.523 nan 8.280 nan 0.000 0.509 229 I N -0.913 119.540 120.570 -0.195 0.000 3.111 229 I HA 0.009 4.181 4.170 0.003 0.000 0.272 229 I C 1.848 177.744 176.117 -0.369 0.000 1.268 229 I CA 1.364 62.538 61.300 -0.211 0.000 1.467 229 I CB -0.849 37.044 38.000 -0.178 0.000 1.087 229 I HN 0.325 nan 8.210 nan 0.000 0.467 230 T N -2.421 111.873 114.554 -0.433 0.000 3.129 230 T HA 0.126 4.477 4.350 0.003 0.000 0.251 230 T C 0.855 175.349 174.700 -0.343 0.000 1.117 230 T CA -0.343 61.411 62.100 -0.576 0.000 1.034 230 T CB -0.447 68.166 68.868 -0.424 0.000 0.968 230 T HN 0.359 nan 8.240 nan 0.000 0.526 231 K N 2.113 122.313 120.400 -0.333 0.000 2.489 231 K HA 0.095 4.417 4.320 0.003 0.000 0.278 231 K C -1.805 174.544 176.600 -0.418 0.000 1.000 231 K CA -1.574 54.454 56.287 -0.432 0.000 1.012 231 K CB 0.758 32.787 32.500 -0.784 0.000 0.903 231 K HN -0.053 nan 8.250 nan 0.000 0.485 232 P HA -0.172 nan 4.420 nan 0.000 0.216 232 P C 0.158 177.356 177.300 -0.170 0.000 1.153 232 P CA 1.329 64.328 63.100 -0.168 0.000 0.858 232 P CB 0.252 31.882 31.700 -0.117 0.000 0.789 233 E N -1.621 118.389 120.200 -0.316 0.000 2.209 233 E HA -0.150 4.201 4.350 0.003 0.000 0.196 233 E C 1.026 177.663 176.600 0.062 0.000 0.993 233 E CA 1.029 57.332 56.400 -0.163 0.000 0.819 233 E CB -0.733 28.823 29.700 -0.241 0.000 0.745 233 E HN 0.343 nan 8.360 nan 0.000 0.477 234 F N 0.467 120.422 119.950 0.008 0.000 2.732 234 F HA 0.270 4.799 4.527 0.003 0.000 0.303 234 F C 0.503 176.336 175.800 0.054 0.000 1.110 234 F CA -0.071 57.924 58.000 -0.008 0.000 1.355 234 F CB -0.431 38.470 39.000 -0.164 0.000 1.081 234 F HN -0.111 nan 8.300 nan 0.000 0.565 235 Q N -0.548 119.376 119.800 0.207 0.000 2.418 235 Q HA 0.722 5.063 4.340 0.003 0.000 0.276 235 Q C -1.206 174.943 176.000 0.249 0.000 1.081 235 Q CA -1.085 54.860 55.803 0.236 0.000 0.864 235 Q CB 3.302 32.163 28.738 0.205 0.000 1.384 235 Q HN -0.053 nan 8.270 nan 0.000 0.467 236 V N 0.344 120.447 119.914 0.315 0.000 2.808 236 V HA 0.589 4.711 4.120 0.003 0.000 0.308 236 V C -1.743 174.557 176.094 0.343 0.000 1.099 236 V CA -0.549 61.927 62.300 0.294 0.000 0.920 236 V CB 2.082 34.098 31.823 0.320 0.000 1.014 236 V HN 0.719 nan 8.190 nan 0.000 0.425 237 R N 6.061 126.696 120.500 0.225 0.000 2.562 237 R HA 0.476 4.818 4.340 0.003 0.000 0.298 237 R C -1.681 174.679 176.300 0.100 0.000 0.961 237 R CA -0.657 55.553 56.100 0.184 0.000 0.881 237 R CB 1.502 31.856 30.300 0.090 0.000 1.159 237 R HN 0.820 nan 8.270 nan 0.000 0.450 238 W N 6.244 127.427 121.300 -0.194 0.000 2.532 238 W HA 0.380 5.042 4.660 0.003 0.000 0.321 238 W C -1.116 175.127 176.519 -0.461 0.000 1.037 238 W CA -1.043 55.977 57.345 -0.541 0.000 1.220 238 W CB 1.545 30.415 29.460 -0.983 0.000 1.361 238 W HN 0.511 nan 8.180 nan 0.000 0.468 239 R N 5.356 125.207 120.500 -1.082 0.000 2.207 239 R HA 0.209 4.551 4.340 0.003 0.000 0.334 239 R C -0.783 175.003 176.300 -0.857 0.000 1.013 239 R CA -0.392 55.301 56.100 -0.678 0.000 0.858 239 R CB 0.544 30.556 30.300 -0.481 0.000 1.094 239 R HN 0.411 nan 8.270 nan 0.000 0.457 240 W N 2.850 123.981 121.300 -0.282 0.000 2.137 240 W HA 0.153 4.815 4.660 0.004 0.000 0.344 240 W C 0.391 176.863 176.519 -0.079 0.000 1.286 240 W CA 0.067 57.375 57.345 -0.062 0.000 1.240 240 W CB 0.599 30.110 29.460 0.085 0.000 1.141 240 W HN 0.324 nan 8.180 nan 0.000 0.579 241 Q N 2.039 122.032 119.800 0.322 0.000 2.372 241 Q HA 0.316 4.658 4.340 0.003 0.000 0.273 241 Q C -2.388 173.748 176.000 0.226 0.000 1.078 241 Q CA -2.298 53.612 55.803 0.179 0.000 0.806 241 Q CB 2.324 31.129 28.738 0.113 0.000 1.332 241 Q HN -0.014 nan 8.270 nan 0.000 0.435 242 P HA -0.041 nan 4.420 nan 0.000 0.265 242 P C -0.577 176.798 177.300 0.125 0.000 1.193 242 P CA 0.528 63.686 63.100 0.096 0.000 0.765 242 P CB 0.381 32.108 31.700 0.044 0.000 0.823 243 N N -0.753 118.019 118.700 0.120 0.000 2.925 243 N HA -0.135 4.607 4.740 0.003 0.000 0.244 243 N C -0.392 175.242 175.510 0.206 0.000 1.000 243 N CA 0.925 54.052 53.050 0.129 0.000 0.895 243 N CB -1.631 36.914 38.487 0.097 0.000 1.119 243 N HN 0.475 nan 8.380 nan 0.000 0.569 244 D N 0.604 121.203 120.400 0.332 0.000 2.362 244 D HA 0.353 4.995 4.640 0.003 0.000 0.242 244 D C 0.715 177.272 176.300 0.428 0.000 1.132 244 D CA 0.285 54.556 54.000 0.453 0.000 0.907 244 D CB 0.782 42.052 40.800 0.784 0.000 1.195 244 D HN 0.064 nan 8.370 nan 0.000 0.429 245 I N 0.923 121.688 120.570 0.325 0.000 2.533 245 I HA 0.460 4.632 4.170 0.003 0.000 0.290 245 I C -0.593 175.618 176.117 0.156 0.000 1.056 245 I CA -0.728 60.722 61.300 0.251 0.000 1.057 245 I CB 1.555 39.635 38.000 0.134 0.000 1.240 245 I HN 0.288 nan 8.210 nan 0.000 0.423 246 A N 7.721 130.670 122.820 0.216 0.000 2.330 246 A HA 0.858 5.180 4.320 0.003 0.000 0.313 246 A C -0.883 176.693 177.584 -0.014 0.000 1.124 246 A CA -0.453 51.559 52.037 -0.041 0.000 0.774 246 A CB 1.154 20.297 19.000 0.238 0.000 1.198 246 A HN 0.597 nan 8.150 nan 0.000 0.465 247 I N 2.504 122.902 120.570 -0.288 0.000 2.418 247 I HA 0.539 4.710 4.170 0.003 0.000 0.287 247 I C -0.691 175.263 176.117 -0.271 0.000 1.008 247 I CA -0.301 60.821 61.300 -0.298 0.000 1.104 247 I CB 1.323 39.096 38.000 -0.379 0.000 1.264 247 I HN 0.915 nan 8.210 nan 0.000 0.438 248 W N 5.466 126.528 121.300 -0.397 0.000 2.962 248 W HA 0.572 5.234 4.660 0.003 0.000 0.341 248 W C -1.246 175.162 176.519 -0.184 0.000 1.155 248 W CA -0.937 56.196 57.345 -0.352 0.000 1.165 248 W CB 0.661 29.909 29.460 -0.354 0.000 1.435 248 W HN 0.247 nan 8.180 nan 0.000 0.546 249 D N 2.056 122.538 120.400 0.136 0.000 2.456 249 D HA 0.053 4.695 4.640 0.003 0.000 0.219 249 D C 0.310 176.783 176.300 0.288 0.000 1.126 249 D CA -0.082 53.981 54.000 0.105 0.000 0.890 249 D CB 0.435 41.299 40.800 0.107 0.000 1.025 249 D HN 0.623 nan 8.370 nan 0.000 0.511 250 N N 2.878 121.726 118.700 0.246 0.000 2.571 250 N HA -0.039 4.703 4.740 0.003 0.000 0.189 250 N C 1.266 176.951 175.510 0.292 0.000 1.154 250 N CA 0.583 53.862 53.050 0.381 0.000 0.907 250 N CB 0.162 38.816 38.487 0.279 0.000 0.977 250 N HN 0.300 nan 8.380 nan 0.000 0.449 251 R N -1.051 119.542 120.500 0.156 0.000 2.161 251 R HA 0.076 4.417 4.340 0.003 0.000 0.213 251 R C 0.889 177.240 176.300 0.085 0.000 1.055 251 R CA 1.172 57.279 56.100 0.011 0.000 0.996 251 R CB 0.418 30.554 30.300 -0.273 0.000 0.901 251 R HN 0.257 nan 8.270 nan 0.000 0.456 252 V N -2.733 117.299 119.914 0.196 0.000 3.172 252 V HA 0.291 4.413 4.120 0.003 0.000 0.343 252 V C -0.114 176.132 176.094 0.254 0.000 1.429 252 V CA -0.300 62.130 62.300 0.217 0.000 1.149 252 V CB 0.278 32.200 31.823 0.166 0.000 1.106 252 V HN 0.158 nan 8.190 nan 0.000 0.526 253 T N -2.728 112.017 114.554 0.319 0.000 2.716 253 T HA 0.780 5.132 4.350 0.003 0.000 0.286 253 T C -0.844 174.056 174.700 0.334 0.000 1.052 253 T CA -0.624 61.672 62.100 0.327 0.000 1.024 253 T CB 2.793 71.910 68.868 0.416 0.000 1.349 253 T HN 0.366 nan 8.240 nan 0.000 0.525 254 Q N -0.039 119.956 119.800 0.325 0.000 2.456 254 Q HA 0.476 4.817 4.340 0.003 0.000 0.284 254 Q C -1.371 174.780 176.000 0.252 0.000 1.061 254 Q CA -1.067 54.884 55.803 0.247 0.000 0.799 254 Q CB 2.299 31.174 28.738 0.228 0.000 1.445 254 Q HN 0.943 nan 8.270 nan 0.000 0.411 255 H N -0.693 118.247 119.070 -0.216 0.000 2.985 255 H HA 0.551 5.109 4.556 0.003 0.000 0.360 255 H C -1.896 173.082 175.328 -0.584 0.000 1.221 255 H CA -0.783 54.891 56.048 -0.623 0.000 1.121 255 H CB 1.550 30.385 29.762 -1.545 0.000 1.854 255 H HN 0.722 nan 8.280 nan 0.000 0.551 256 Y N 0.717 120.501 120.300 -0.860 0.000 2.396 256 Y HA 0.570 5.122 4.550 0.003 0.000 0.332 256 Y C -1.571 174.011 175.900 -0.529 0.000 1.034 256 Y CA -0.599 56.964 58.100 -0.894 0.000 1.057 256 Y CB 1.809 39.206 38.460 -1.773 0.000 1.220 256 Y HN 1.005 nan 8.280 nan 0.000 0.440 257 A N 5.416 127.967 122.820 -0.448 0.000 2.267 257 A HA 0.461 4.783 4.320 0.003 0.000 0.315 257 A C -0.901 176.581 177.584 -0.170 0.000 1.297 257 A CA -0.884 51.049 52.037 -0.173 0.000 0.865 257 A CB 0.088 19.040 19.000 -0.080 0.000 1.165 257 A HN 0.766 nan 8.150 nan 0.000 0.513 258 N N 1.588 120.316 118.700 0.046 0.000 2.411 258 N HA 0.240 4.982 4.740 0.003 0.000 0.261 258 N C 0.170 175.731 175.510 0.085 0.000 1.248 258 N CA 0.684 53.789 53.050 0.093 0.000 0.885 258 N CB 1.049 39.636 38.487 0.166 0.000 1.062 258 N HN 0.694 nan 8.380 nan 0.000 0.471 259 A N 2.119 124.906 122.820 -0.056 0.000 3.079 259 A HA 0.212 4.533 4.320 0.003 0.000 0.315 259 A C -0.172 177.267 177.584 -0.241 0.000 1.334 259 A CA -0.627 51.279 52.037 -0.218 0.000 1.048 259 A CB -0.298 18.561 19.000 -0.234 0.000 1.156 259 A HN 0.611 nan 8.150 nan 0.000 0.523 260 D N -1.012 119.280 120.400 -0.179 0.000 2.760 260 D HA 0.076 4.718 4.640 0.003 0.000 0.314 260 D C -0.130 176.154 176.300 -0.026 0.000 1.464 260 D CA -0.089 53.857 54.000 -0.089 0.000 0.797 260 D CB -0.929 39.884 40.800 0.021 0.000 1.149 260 D HN 0.538 nan 8.370 nan 0.000 0.455 261 Y N -1.841 118.454 120.300 -0.009 0.000 2.563 261 Y HA 0.448 4.999 4.550 0.003 0.000 0.250 261 Y C 0.387 176.285 175.900 -0.003 0.000 1.126 261 Y CA -1.024 57.073 58.100 -0.004 0.000 1.231 261 Y CB -0.018 38.441 38.460 -0.002 0.000 1.288 261 Y HN -0.190 nan 8.280 nan 0.000 0.537 262 L N 4.110 125.198 121.223 -0.225 0.000 2.483 262 L HA 0.101 4.443 4.340 0.003 0.000 0.275 262 L C -0.979 175.887 176.870 -0.007 0.000 1.220 262 L CA -1.162 53.632 54.840 -0.077 0.000 0.833 262 L CB 0.518 42.491 42.059 -0.143 0.000 1.102 262 L HN 0.093 nan 8.230 nan 0.000 0.490 263 P HA 0.016 nan 4.420 nan 0.000 0.255 263 P C -0.106 177.246 177.300 0.088 0.000 1.301 263 P CA 0.170 63.294 63.100 0.040 0.000 0.817 263 P CB 0.398 32.111 31.700 0.022 0.000 1.259 264 Q N 0.626 120.504 119.800 0.131 0.000 2.417 264 Q HA 0.196 4.538 4.340 0.003 0.000 0.241 264 Q C 0.330 176.458 176.000 0.215 0.000 1.008 264 Q CA -0.064 55.828 55.803 0.148 0.000 0.901 264 Q CB 1.060 29.883 28.738 0.140 0.000 1.259 264 Q HN 0.101 nan 8.270 nan 0.000 0.489 265 R N 0.931 121.514 120.500 0.138 0.000 2.474 265 R HA 0.408 4.750 4.340 0.003 0.000 0.295 265 R C -0.871 175.446 176.300 0.027 0.000 0.980 265 R CA -0.425 55.761 56.100 0.144 0.000 0.934 265 R CB 1.007 31.376 30.300 0.114 0.000 1.101 265 R HN 0.531 nan 8.270 nan 0.000 0.469 266 R N 4.952 125.451 120.500 -0.002 0.000 2.502 266 R HA 0.400 4.742 4.340 0.003 0.000 0.300 266 R C -1.381 174.846 176.300 -0.121 0.000 0.984 266 R CA -0.482 55.512 56.100 -0.177 0.000 0.882 266 R CB 1.087 31.109 30.300 -0.463 0.000 1.180 266 R HN 0.560 nan 8.270 nan 0.000 0.444 267 I N 5.763 126.251 120.570 -0.137 0.000 2.410 267 I HA 0.389 4.561 4.170 0.003 0.000 0.286 267 I C -0.476 175.542 176.117 -0.166 0.000 1.009 267 I CA -0.809 60.426 61.300 -0.108 0.000 1.111 267 I CB 1.783 39.747 38.000 -0.059 0.000 1.262 267 I HN 0.402 nan 8.210 nan 0.000 0.443 268 M N 4.638 124.160 119.600 -0.131 0.000 2.598 268 M HA 0.497 4.979 4.480 0.003 0.000 0.317 268 M C -0.663 175.680 176.300 0.072 0.000 1.179 268 M CA -0.501 54.720 55.300 -0.133 0.000 0.936 268 M CB 1.637 34.127 32.600 -0.182 0.000 1.713 268 M HN 0.495 nan 8.290 nan 0.000 0.460 269 H N 0.511 119.551 119.070 -0.049 0.000 2.489 269 H HA 0.601 5.159 4.556 0.003 0.000 0.343 269 H C -0.753 174.581 175.328 0.011 0.000 1.086 269 H CA -0.777 55.263 56.048 -0.014 0.000 1.198 269 H CB 2.666 32.433 29.762 0.009 0.000 1.490 269 H HN 0.518 nan 8.280 nan 0.000 0.504 270 R N 2.372 122.943 120.500 0.119 0.000 2.750 270 R HA 0.717 5.059 4.340 0.003 0.000 0.281 270 R C -1.816 174.521 176.300 0.060 0.000 0.972 270 R CA -0.810 55.343 56.100 0.089 0.000 0.912 270 R CB 1.661 32.018 30.300 0.095 0.000 1.187 270 R HN 0.608 nan 8.270 nan 0.000 0.464 271 A N 2.449 125.287 122.820 0.029 0.000 2.318 271 A HA 0.505 4.827 4.320 0.003 0.000 0.317 271 A C -0.956 176.616 177.584 -0.020 0.000 1.159 271 A CA -0.628 51.420 52.037 0.018 0.000 0.799 271 A CB 1.732 20.741 19.000 0.014 0.000 1.194 271 A HN 0.697 nan 8.150 nan 0.000 0.479 272 T N 3.251 117.831 114.554 0.044 0.000 2.771 272 T HA 0.492 4.844 4.350 0.003 0.000 0.281 272 T C -0.131 174.589 174.700 0.034 0.000 0.982 272 T CA 0.098 62.222 62.100 0.041 0.000 0.978 272 T CB 0.366 69.343 68.868 0.182 0.000 0.930 272 T HN 0.448 nan 8.240 nan 0.000 0.447 273 I N 4.292 124.841 120.570 -0.035 0.000 2.307 273 I HA 0.277 4.449 4.170 0.003 0.000 0.289 273 I C 0.196 176.313 176.117 -0.000 0.000 1.021 273 I CA -0.752 60.545 61.300 -0.004 0.000 1.224 273 I CB 0.832 38.814 38.000 -0.030 0.000 1.376 273 I HN 0.389 nan 8.210 nan 0.000 0.470 274 L N 5.967 127.202 121.223 0.020 0.000 2.490 274 L HA 0.254 4.596 4.340 0.003 0.000 0.274 274 L C 1.009 177.878 176.870 -0.002 0.000 1.201 274 L CA 0.034 54.872 54.840 -0.003 0.000 0.869 274 L CB 0.032 42.092 42.059 0.002 0.000 1.123 274 L HN 0.684 nan 8.230 nan 0.000 0.484 275 G N 1.134 109.922 108.800 -0.020 0.000 2.552 275 G HA2 0.467 4.429 3.960 0.003 0.000 0.324 275 G HA3 0.467 4.429 3.960 0.003 0.000 0.324 275 G C -0.892 173.998 174.900 -0.017 0.000 1.217 275 G CA -0.561 44.527 45.100 -0.020 0.000 0.989 275 G HN 0.678 nan 8.290 nan 0.000 0.490 276 D N -0.603 119.789 120.400 -0.014 0.000 2.478 276 D HA 0.207 4.848 4.640 0.003 0.000 0.274 276 D C -0.050 176.252 176.300 0.005 0.000 1.234 276 D CA -0.626 53.378 54.000 0.007 0.000 1.069 276 D CB 0.540 41.360 40.800 0.034 0.000 1.113 276 D HN 0.093 nan 8.370 nan 0.000 0.571 277 K N 0.259 120.688 120.400 0.048 0.000 2.322 277 K HA 0.238 4.560 4.320 0.003 0.000 0.283 277 K C -2.284 174.366 176.600 0.084 0.000 1.042 277 K CA -1.283 55.051 56.287 0.079 0.000 0.958 277 K CB 0.573 33.132 32.500 0.100 0.000 0.984 277 K HN 0.298 nan 8.250 nan 0.000 0.473 278 P HA 0.156 nan 4.420 nan 0.000 0.276 278 P C -0.949 176.371 177.300 0.034 0.000 1.235 278 P CA -0.111 62.872 63.100 -0.194 0.000 0.772 278 P CB 0.328 31.758 31.700 -0.450 0.000 0.871 279 F N 1.602 121.489 119.950 -0.105 0.000 2.664 279 F HA 0.725 5.253 4.527 0.003 0.000 0.317 279 F C -1.901 173.914 175.800 0.026 0.000 1.108 279 F CA -1.571 56.421 58.000 -0.012 0.000 0.957 279 F CB 1.158 40.142 39.000 -0.026 0.000 1.365 279 F HN 0.193 nan 8.300 nan 0.000 0.475 280 Y N 2.040 122.462 120.300 0.204 0.000 2.376 280 Y HA 0.695 5.247 4.550 0.003 0.000 0.340 280 Y C -1.154 174.894 175.900 0.246 0.000 0.965 280 Y CA -1.493 56.662 58.100 0.092 0.000 1.078 280 Y CB 1.556 40.042 38.460 0.043 0.000 1.193 280 Y HN 0.929 nan 8.280 nan 0.000 0.452 281 R N 5.012 125.101 120.500 -0.685 0.000 2.510 281 R HA 0.743 5.085 4.340 0.003 0.000 0.294 281 R C -0.872 174.996 176.300 -0.720 0.000 1.056 281 R CA -0.498 55.299 56.100 -0.506 0.000 0.918 281 R CB 1.144 31.431 30.300 -0.023 0.000 1.187 281 R HN 0.932 nan 8.270 nan 0.000 0.437 282 A N 0.000 122.433 122.820 -0.644 0.000 2.254 282 A HA 0.000 4.322 4.320 0.003 0.000 0.244 282 A CA 0.000 51.874 52.037 -0.271 0.000 0.836 282 A CB 0.000 18.973 19.000 -0.046 0.000 0.831 282 A HN 0.000 nan 8.150 nan 0.000 0.486